============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. PHE 29 1.000 8.075 45.003 43.704 -99.200 -91.000 PHE 30 1.000 13.491 52.753 45.871 -99.200 -91.000 TYR 32 0.840 7.174 43.751 48.442 -99.200 -91.000 TRP 37 1.040 20.099 49.655 51.703 -99.200 -91.000 TRP6 37 1.020 20.413 51.913 51.136 -99.200 -91.000 TYR 50 0.840 25.848 53.434 51.692 -99.200 -91.000 PHE 53 1.000 25.636 48.897 40.253 -99.200 -91.000 TYR 86 0.840 47.832 50.930 47.410 -99.200 -91.000 TYR 111 0.840 52.286 77.376 24.700 -99.200 -91.000 TRP 113 1.040 45.747 79.854 35.654 -99.200 -91.000 TRP6 113 1.020 45.185 79.604 37.930 -99.200 -91.000 TRP 120 1.040 50.448 84.528 30.461 -99.200 -91.000 TRP6 120 1.020 49.457 84.644 28.339 -99.200 -91.000 TYR 124 0.840 54.875 81.331 29.675 -99.200 -91.000 TRP 128 1.040 48.065 81.512 23.745 -99.200 -91.000 TRP6 128 1.020 46.441 82.210 22.184 -99.200 -91.000 TYR 141 0.840 50.802 68.283 30.244 -99.200 -91.000 PHE 150 1.000 36.609 62.215 19.778 -99.200 -91.000 HIS 161 0.900 40.956 53.426 16.245 -99.200 -91.000 HIS 164 0.900 35.829 60.692 15.930 -99.200 -91.000 TYR 177 0.840 25.698 72.656 38.256 -99.200 -91.000 TYR 178 0.840 29.318 76.508 32.981 -99.200 -91.000 TYR 184 0.840 21.014 74.755 37.787 -99.200 -91.000 TYR 191 0.840 34.049 76.447 37.359 -99.200 -91.000 PHE 194 1.000 38.747 74.362 43.172 -99.200 -91.000 TYR 246 0.840 30.127 59.644 10.122 -99.200 -91.000 PHE 258 1.000 31.271 74.762 10.980 -99.200 -91.000 PHE 267 1.000 42.378 76.679 15.279 -99.200 -91.000 TRP 269 1.040 40.007 74.568 11.926 -99.200 -91.000 TRP6 269 1.020 39.094 73.515 13.819 -99.200 -91.000 PHE 272 1.000 43.447 72.043 16.894 -99.200 -91.000 TYR 293 0.840 30.918 62.735 16.950 -99.200 -91.000 TYR 297 0.840 32.044 74.635 20.856 -99.200 -91.000 TYR 308 0.840 35.735 86.311 25.613 -99.200 -91.000 TRP 319 1.040 39.548 77.122 36.152 -99.200 -91.000 TRP6 319 1.020 39.736 76.329 38.354 -99.200 -91.000 PHE 321 1.000 47.020 69.460 33.053 -99.200 -91.000 TYR 333 0.840 48.446 74.146 45.623 -99.200 -91.000 PHE 340 1.000 33.589 73.082 41.494 -99.200 -91.000 TYR 345 0.840 30.769 65.597 42.606 -99.200 -91.000 TRP 354 1.040 41.874 52.487 52.527 -99.200 -91.000 TRP6 354 1.020 40.357 51.029 51.496 -99.200 -91.000 TYR 360 0.840 46.136 57.614 38.868 -99.200 -91.000 TYR 373 0.840 37.649 41.667 41.467 -99.200 -91.000 PHE 378 1.000 35.050 35.504 37.712 -99.200 -91.000 HIS 384 0.900 33.912 27.776 32.864 -99.200 -91.000 PHE 397 1.000 17.023 40.854 20.489 -99.200 -91.000 TRP 406 1.040 7.913 47.459 17.856 -99.200 -91.000 TRP6 406 1.020 9.793 48.378 16.765 -99.200 -91.000 TYR 428 0.840 39.987 35.952 34.022 -99.200 -91.000 TYR 443 0.840 50.069 47.763 32.487 -99.200 -91.000 TYR 448 0.840 53.825 54.299 37.177 -99.200 -91.000 TYR 453 0.840 49.400 60.284 42.927 -99.200 -91.000 PHE 454 1.000 51.781 67.286 39.343 -99.200 -91.000 PHE 463 1.000 50.398 54.006 28.916 -99.200 -91.000 TRP 481 1.040 38.555 41.734 26.980 -99.200 -91.000 TRP6 481 1.020 37.160 40.625 28.512 -99.200 -91.000 PHE 491 1.000 31.217 48.780 31.120 -99.200 -91.000 TYR 492 0.840 25.793 46.999 22.059 -99.200 -91.000 PHE 501 1.000 26.902 40.869 30.377 -99.200 -91.000 PHE 510 1.000 24.184 43.096 39.989 -99.200 -91.000 PHE 511 1.000 28.298 35.369 38.931 -99.200 -91.000 TYR 521 0.840 17.292 32.360 34.281 -99.200 -91.000 HIS 530 0.900 21.089 48.287 30.761 -99.200 -91.000 HIS 534 0.900 22.217 50.299 26.437 -99.200 -91.000 PHE 536 1.000 18.997 44.712 18.965 -99.200 -91.000 PHE 543 1.000 26.413 52.820 15.731 -99.200 -91.000 TRP 552 1.040 20.124 47.798 11.203 -99.200 -91.000 TRP6 552 1.020 18.476 46.651 12.444 -99.200 -91.000 TRP 553 1.040 16.227 49.675 12.420 -99.200 -91.000 TRP6 553 1.020 14.514 49.266 13.979 -99.200 -91.000 PHE 561 1.000 13.481 52.088 18.464 -99.200 -91.000 TYR 570 0.840 5.270 62.754 25.248 -99.200 -91.000 TYR 572 0.840 11.318 55.404 32.739 -99.200 -91.000 PHE 575 1.000 8.414 57.661 36.499 -99.200 -91.000 TRP 577 1.040 14.800 61.945 42.398 -99.200 -91.000 TRP6 577 1.020 16.964 61.889 41.478 -99.200 -91.000 HIS 584 0.900 8.145 67.476 36.261 -99.200 -91.000 TYR 605 0.840 8.196 36.678 34.270 -99.200 -91.000 TYR 608 0.840 12.957 31.701 37.031 -99.200 -91.000 TYR 611 0.840 16.589 26.752 35.066 -99.200 -91.000 HIS 628 0.900 12.304 30.028 43.738 -99.200 -91.000 PHE 632 1.000 13.085 37.632 36.684 -99.200 -91.000 PHE 633 1.000 8.419 40.773 38.098 -99.200 -91.000 PHE 636 1.000 14.486 45.135 37.536 -99.200 -91.000 TRP 640 1.040 18.391 48.989 39.530 -99.200 -91.000 TRP6 640 1.020 20.371 49.965 38.693 -99.200 -91.000 TYR 644 0.840 20.839 59.158 43.174 -99.200 -91.000 TYR 648 0.840 25.536 62.354 41.862 -99.200 -91.000 HIS 658 0.900 22.993 54.375 33.659 -99.200 -91.000 PHE 663 1.000 10.679 58.054 39.816 -99.200 -91.000 PHE 675 1.000 5.153 44.608 39.611 -99.200 -91.000 PHE 679 1.000 5.315 40.907 44.057 -99.200 -91.000 HIS 680 0.900 -1.321 36.971 42.598 -99.200 -91.000 TYR 686 0.840 2.905 54.964 41.243 -99.200 -91.000 TRP 696 1.040 13.868 46.855 21.100 -99.200 -91.000 TRP6 696 1.020 13.677 45.588 19.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r1iA1 GLY 54 HA2 0.02 -0.00 0.13 -0.51 4.01 3.64 1r1iA1 GLY 54 HA3 0.01 -0.05 0.13 -0.51 4.01 3.59 1r1iA1 ILE 55 H 0.01 0.00 0.06 -0.55 8.25 7.76 1r1iA1 ILE 55 HA 0.02 0.28 0.62 -0.75 4.18 4.34 1r1iA1 ILE 55 HB 0.02 -0.00 -0.18 -0.04 1.89 1.68 1r1iA1 ILE 55 HG12 0.01 0.13 0.12 -0.04 1.49 1.72 1r1iA1 ILE 55 HG13 0.01 -0.04 -0.01 -0.04 1.21 1.13 1r1iA1 ILE 55 HG23 0.01 -0.03 -0.30 -0.04 0.93 0.57 1r1iA1 ILE 55 HD13 0.00 0.00 0.03 -0.04 0.88 0.88 1r1iA1 CYS 56 H 0.04 0.44 0.07 -0.55 8.50 8.50 1r1iA1 CYS 56 HA 0.03 0.07 0.67 -0.75 4.58 4.60 1r1iA1 CYS 56 HB2 0.06 0.05 0.11 -0.04 2.97 3.14 1r1iA1 CYS 56 HB3 0.06 0.11 0.06 -0.04 2.97 3.16 1r1iA1 LYS 57 H 0.02 0.16 0.08 -0.55 8.42 8.13 1r1iA1 LYS 57 HA 0.02 0.23 0.83 -0.75 4.32 4.64 1r1iA1 LYS 57 HB2 0.01 -0.01 0.09 -0.04 1.87 1.93 1r1iA1 LYS 57 HB3 0.01 -0.01 0.17 -0.04 1.79 1.92 1r1iA1 LYS 57 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1r1iA1 LYS 57 HG3 0.02 0.08 -0.50 -0.04 1.46 1.02 1r1iA1 LYS 57 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1r1iA1 LYS 57 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.60 1r1iA1 LYS 57 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1r1iA1 LYS 57 HE3 0.01 0.08 -0.01 -0.04 2.99 3.03 1r1iA1 SER 58 H 0.03 0.12 -0.19 -0.55 8.46 7.88 1r1iA1 SER 58 HA 0.01 0.18 0.54 -0.75 4.49 4.47 1r1iA1 SER 58 HB2 0.02 0.15 0.10 -0.04 3.95 4.17 1r1iA1 SER 58 HB3 0.03 0.09 0.11 -0.04 3.93 4.11 1r1iA1 SER 59 H 0.01 0.26 0.22 -0.55 8.46 8.40 1r1iA1 SER 59 HA 0.00 0.14 0.38 -0.75 4.49 4.26 1r1iA1 SER 59 HB2 0.00 0.10 0.14 -0.04 3.95 4.15 1r1iA1 SER 59 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.03 1r1iA1 ASP 60 H 0.00 0.11 -0.19 -0.55 8.40 7.77 1r1iA1 ASP 60 HA -0.01 0.14 0.38 -0.75 4.63 4.39 1r1iA1 ASP 60 HB2 -0.00 0.01 -0.03 -0.04 2.71 2.65 1r1iA1 ASP 60 HB3 -0.02 0.02 -0.08 -0.04 2.70 2.58 1r1iA1 CYS 61 H 0.01 -0.06 -0.66 -0.55 8.50 7.25 1r1iA1 CYS 61 HA 0.03 0.07 0.75 -0.75 4.58 4.67 1r1iA1 CYS 61 HB2 0.02 -0.05 0.19 -0.04 2.97 3.10 1r1iA1 CYS 61 HB3 0.03 0.11 -0.09 -0.04 2.97 2.99 1r1iA1 ILE 62 H 0.01 1.30 0.25 -0.55 8.25 9.26 1r1iA1 ILE 62 HA 0.01 0.01 0.16 -0.75 4.18 3.61 1r1iA1 ILE 62 HB 0.01 -0.01 0.01 -0.04 1.89 1.86 1r1iA1 ILE 62 HG12 0.00 -0.03 -0.08 -0.04 1.49 1.34 1r1iA1 ILE 62 HG13 0.00 -0.17 0.16 -0.04 1.21 1.16 1r1iA1 ILE 62 HG23 0.01 0.05 -0.61 -0.04 0.93 0.34 1r1iA1 ILE 62 HD13 0.00 0.21 -0.67 -0.04 0.88 0.39 1r1iA1 LYS 63 H 0.00 0.38 -0.54 -0.55 8.42 7.70 1r1iA1 LYS 63 HA -0.00 0.04 0.29 -0.75 4.32 3.90 1r1iA1 LYS 63 HB2 -0.01 0.16 0.08 -0.04 1.87 2.06 1r1iA1 LYS 63 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1r1iA1 LYS 63 HG2 -0.02 -0.01 -0.09 -0.04 1.46 1.30 1r1iA1 LYS 63 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.40 1r1iA1 LYS 63 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1r1iA1 LYS 63 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1r1iA1 LYS 63 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1r1iA1 LYS 63 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1r1iA1 SER 64 H 0.00 0.33 -0.33 -0.55 8.46 7.91 1r1iA1 SER 64 HA -0.01 0.06 0.26 -0.75 4.49 4.04 1r1iA1 SER 64 HB2 0.02 -0.02 0.04 -0.04 3.95 3.95 1r1iA1 SER 64 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.93 1r1iA1 ALA 65 H 0.02 0.40 -0.02 -0.55 8.40 8.25 1r1iA1 ALA 65 HA 0.03 -0.01 0.43 -0.75 4.34 4.04 1r1iA1 ALA 65 HB3 0.02 0.06 0.00 -0.04 1.41 1.45 1r1iA1 ALA 66 H 0.01 0.38 -0.46 -0.55 8.40 7.77 1r1iA1 ALA 66 HA 0.00 -0.01 0.14 -0.75 4.34 3.73 1r1iA1 ALA 66 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 1r1iA1 ARG 67 H -0.00 0.36 -0.25 -0.55 8.46 8.01 1r1iA1 ARG 67 HA 0.00 0.07 0.67 -0.75 4.34 4.33 1r1iA1 ARG 67 HB2 -0.02 0.05 0.12 -0.04 1.90 2.01 1r1iA1 ARG 67 HB3 -0.02 0.02 0.07 -0.04 1.80 1.82 1r1iA1 ARG 67 HG2 -0.00 -0.01 0.07 -0.04 1.67 1.69 1r1iA1 ARG 67 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.58 1r1iA1 ARG 67 HD2 -0.05 -0.00 -0.12 -0.04 3.22 3.00 1r1iA1 ARG 67 HD3 -0.07 -0.01 -0.06 -0.04 3.22 3.04 1r1iA1 LEU 68 H -0.00 0.59 -0.05 -0.55 8.37 8.36 1r1iA1 LEU 68 HA -0.02 0.05 0.32 -0.75 4.35 3.95 1r1iA1 LEU 68 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 1r1iA1 LEU 68 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.55 1r1iA1 LEU 68 HG -0.00 0.00 -0.06 -0.04 1.64 1.54 1r1iA1 LEU 68 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.81 1r1iA1 LEU 68 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1r1iA1 ILE 69 H -0.00 0.56 0.03 -0.55 8.25 8.29 1r1iA1 ILE 69 HA -0.03 -0.00 0.23 -0.75 4.18 3.62 1r1iA1 ILE 69 HB -0.00 0.04 -0.00 -0.04 1.89 1.89 1r1iA1 ILE 69 HG12 0.01 0.05 -0.10 -0.04 1.49 1.41 1r1iA1 ILE 69 HG13 0.01 -0.07 -0.06 -0.04 1.21 1.05 1r1iA1 ILE 69 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1r1iA1 ILE 69 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1r1iA1 GLN 70 H -0.01 0.16 -0.79 -0.55 8.47 7.28 1r1iA1 GLN 70 HA -0.01 0.01 0.11 -0.75 4.36 3.71 1r1iA1 GLN 70 HB2 -0.00 0.18 0.13 -0.04 2.15 2.42 1r1iA1 GLN 70 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1r1iA1 GLN 70 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 1r1iA1 GLN 70 HG3 -0.00 -0.06 0.02 -0.04 2.39 2.30 1r1iA1 GLN 70 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1r1iA1 GLN 70 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1r1iA1 ASN 71 H -0.01 0.31 -0.24 -0.55 8.53 8.05 1r1iA1 ASN 71 HA 0.09 -0.01 0.59 -0.75 4.76 4.67 1r1iA1 ASN 71 HB2 -0.03 0.15 0.16 -0.04 2.88 3.12 1r1iA1 ASN 71 HB3 -0.02 -0.02 0.10 -0.04 2.79 2.81 1r1iA1 ASN 71 HD21 -0.01 -0.10 -0.01 -0.04 7.03 6.87 1r1iA1 ASN 71 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.64 1r1iA1 MET 72 H -0.08 0.31 -0.24 -0.55 8.47 7.91 1r1iA1 MET 72 HA -0.24 0.06 0.30 -0.75 4.52 3.89 1r1iA1 MET 72 HB2 -0.52 0.02 -0.07 -0.04 2.15 1.54 1r1iA1 MET 72 HB3 -0.24 0.01 -0.00 -0.04 2.03 1.75 1r1iA1 MET 72 HG2 -0.10 0.14 0.16 -0.04 2.63 2.79 1r1iA1 MET 72 HG3 -0.16 -0.10 -0.27 -0.04 2.56 1.99 1r1iA1 MET 72 HE3 -0.14 -0.00 -0.14 -0.04 2.10 1.77 1r1iA1 ASP 73 H -0.22 0.57 0.32 -0.55 8.40 8.52 1r1iA1 ASP 73 HA -0.07 0.21 0.85 -0.75 4.63 4.87 1r1iA1 ASP 73 HB2 -0.06 -0.01 0.01 -0.04 2.71 2.61 1r1iA1 ASP 73 HB3 -0.08 0.10 0.17 -0.04 2.70 2.85 1r1iA1 ALA 74 H -0.04 0.21 0.05 -0.55 8.40 8.08 1r1iA1 ALA 74 HA -0.01 0.09 0.28 -0.75 4.34 3.94 1r1iA1 ALA 74 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1r1iA1 THR 75 H 0.01 0.03 -0.55 -0.55 8.28 7.22 1r1iA1 THR 75 HA 0.06 0.17 0.06 -0.75 4.39 3.92 1r1iA1 THR 75 HB 0.03 0.02 0.06 -0.04 4.32 4.39 1r1iA1 THR 75 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1r1iA1 THR 76 H 0.10 0.33 -0.26 -0.55 8.28 7.90 1r1iA1 THR 76 HA 0.07 0.21 0.86 -0.75 4.39 4.77 1r1iA1 THR 76 HB 0.09 0.07 -0.12 -0.04 4.32 4.32 1r1iA1 THR 76 HG23 0.07 -0.02 -0.16 -0.04 1.22 1.07 1r1iA1 GLU 77 H 0.07 0.13 0.08 -0.55 8.60 8.33 1r1iA1 GLU 77 HA 0.06 0.28 0.67 -0.75 4.29 4.54 1r1iA1 GLU 77 HB2 0.06 0.11 0.08 -0.04 2.09 2.30 1r1iA1 GLU 77 HB3 0.06 -0.06 0.18 -0.04 1.99 2.13 1r1iA1 GLU 77 HG2 0.06 0.10 -0.01 -0.04 2.34 2.45 1r1iA1 GLU 77 HG3 0.06 -0.33 -0.14 -0.04 2.34 1.89 1r1iA1 PRO 78 HA -0.20 0.01 0.33 -0.51 4.44 4.07 1r1iA1 PRO 78 HB2 -0.18 0.09 0.02 -0.04 2.28 2.17 1r1iA1 PRO 78 HB3 -0.86 0.02 0.03 -0.04 2.02 1.17 1r1iA1 PRO 78 HG2 -0.08 0.08 0.10 -0.04 2.03 2.09 1r1iA1 PRO 78 HG3 -1.68 0.06 0.09 -0.04 2.03 0.45 1r1iA1 PRO 78 HD2 -0.01 0.07 0.30 -0.04 3.68 4.00 1r1iA1 PRO 78 HD3 -0.01 0.68 0.41 -0.04 3.65 4.70 1r1iA1 CYS 79 H 0.04 0.11 -0.48 -0.55 8.50 7.62 1r1iA1 CYS 79 HA 0.16 0.16 0.19 -0.75 4.58 4.34 1r1iA1 CYS 79 HB2 0.07 -0.01 -0.01 -0.04 2.97 2.98 1r1iA1 CYS 79 HB3 0.09 0.00 0.03 -0.04 2.97 3.04 1r1iA1 THR 80 H 0.11 0.58 -0.36 -0.55 8.28 8.06 1r1iA1 THR 80 HA 0.17 0.08 0.91 -0.75 4.39 4.79 1r1iA1 THR 80 HB 0.07 0.02 0.15 -0.04 4.32 4.52 1r1iA1 THR 80 HG23 0.03 0.00 -0.12 -0.04 1.22 1.08 1r1iA1 ASP 81 H 0.13 0.34 -0.06 -0.55 8.40 8.26 1r1iA1 ASP 81 HA 0.22 0.11 0.29 -0.75 4.63 4.50 1r1iA1 ASP 81 HB2 0.01 0.21 0.09 -0.04 2.71 2.97 1r1iA1 ASP 81 HB3 0.06 -0.02 0.09 -0.04 2.70 2.79 1r1iA1 PHE 82 H 0.27 0.24 0.05 -0.55 8.34 8.35 1r1iA1 PHE 82 HA 0.10 0.05 0.12 -0.75 4.62 4.14 1r1iA1 PHE 82 HB2 -0.01 0.15 0.11 -0.04 3.15 3.36 1r1iA1 PHE 82 HB3 0.00 -0.01 -0.01 -0.04 3.06 3.01 1r1iA1 PHE 82 HD2 -0.07 0.06 -0.03 -0.04 7.28 7.20 1r1iA1 PHE 82 HE2 -0.85 0.06 -0.11 -0.04 7.38 6.45 1r1iA1 PHE 82 HZ 0.08 -0.02 -0.15 -0.04 7.32 7.19 1r1iA1 PHE 83 H 0.29 0.07 -0.14 -0.55 8.34 8.00 1r1iA1 PHE 83 HA 0.01 0.15 0.56 -0.75 4.62 4.58 1r1iA1 PHE 83 HB2 -0.07 0.07 0.13 -0.04 3.15 3.23 1r1iA1 PHE 83 HB3 -0.05 -0.06 0.04 -0.04 3.06 2.94 1r1iA1 PHE 83 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.19 1r1iA1 PHE 83 HE2 0.01 0.09 -0.09 -0.04 7.38 7.35 1r1iA1 PHE 83 HZ 0.02 0.13 0.18 -0.04 7.32 7.61 1r1iA1 LYS 84 H 0.09 0.14 -0.17 -0.55 8.42 7.92 1r1iA1 LYS 84 HA -0.20 0.03 0.42 -0.75 4.32 3.82 1r1iA1 LYS 84 HB2 0.03 -0.03 0.09 -0.04 1.87 1.91 1r1iA1 LYS 84 HB3 0.02 0.08 0.04 -0.04 1.79 1.88 1r1iA1 LYS 84 HG2 -0.04 -0.03 -0.00 -0.04 1.46 1.35 1r1iA1 LYS 84 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 1r1iA1 LYS 84 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1r1iA1 LYS 84 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.58 1r1iA1 LYS 84 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1r1iA1 LYS 84 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1r1iA1 TYR 85 H 0.04 0.49 -0.17 -0.55 8.29 8.09 1r1iA1 TYR 85 HA -0.13 0.05 0.33 -0.75 4.56 4.06 1r1iA1 TYR 85 HB2 -0.17 -0.09 -0.18 -0.04 3.06 2.58 1r1iA1 TYR 85 HB3 -0.63 0.11 0.16 -0.04 2.98 2.58 1r1iA1 TYR 85 HD2 -0.77 0.09 -0.03 -0.04 7.15 6.40 1r1iA1 TYR 85 HE2 0.05 0.02 -0.03 -0.04 6.85 6.84 1r1iA1 ALA 86 H -0.25 0.61 -0.23 -0.55 8.40 7.98 1r1iA1 ALA 86 HA -0.47 -0.01 -0.12 -0.75 4.34 2.99 1r1iA1 ALA 86 HB3 -0.22 -0.01 0.04 -0.04 1.41 1.18 1r1iA1 CYS 87 H -0.29 0.20 -0.28 -0.55 8.50 7.59 1r1iA1 CYS 87 HA -0.14 0.20 0.79 -0.75 4.58 4.68 1r1iA1 CYS 87 HB2 -0.95 0.28 0.04 -0.04 2.97 2.30 1r1iA1 CYS 87 HB3 -0.46 -0.18 0.12 -0.04 2.97 2.42 1r1iA1 GLY 88 H -0.18 0.44 0.12 -0.55 8.43 8.26 1r1iA1 GLY 88 HA2 -0.09 -0.07 0.32 -0.51 4.01 3.66 1r1iA1 GLY 88 HA3 -0.09 0.11 0.42 -0.51 4.01 3.95 1r1iA1 GLY 89 H -0.05 0.41 -0.36 -0.55 8.43 7.88 1r1iA1 GLY 89 HA2 -0.03 -0.00 0.73 -0.51 4.01 4.19 1r1iA1 GLY 89 HA3 -0.03 0.19 0.17 -0.51 4.01 3.83 1r1iA1 TRP 90 H 0.13 0.37 -0.16 -0.55 7.97 7.77 1r1iA1 TRP 90 HA -0.05 0.11 0.72 -0.75 4.62 4.65 1r1iA1 TRP 90 HB2 -0.09 0.03 0.19 -0.04 3.23 3.32 1r1iA1 TRP 90 HB3 -0.10 0.07 0.18 -0.04 3.23 3.34 1r1iA1 TRP 90 HD1 -0.06 0.06 0.01 -0.04 7.22 7.19 1r1iA1 TRP 90 HE1 -0.11 -0.02 -0.06 -0.04 10.20 9.96 1r1iA1 TRP 90 HE3 -0.01 0.08 -0.35 -0.04 7.59 7.28 1r1iA1 TRP 90 HZ2 -0.48 -0.11 -0.09 -0.04 7.44 6.72 1r1iA1 TRP 90 HZ3 0.10 -0.05 -0.15 -0.04 7.13 6.99 1r1iA1 TRP 90 HH2 0.11 -0.05 -0.45 -0.04 7.19 6.76 1r1iA1 LEU 91 H 0.18 0.51 -0.05 -0.55 8.37 8.46 1r1iA1 LEU 91 HA 0.12 -0.03 0.28 -0.75 4.35 3.96 1r1iA1 LEU 91 HB2 0.05 0.15 0.16 -0.04 1.64 1.96 1r1iA1 LEU 91 HB3 0.06 0.01 -0.03 -0.04 1.64 1.65 1r1iA1 LEU 91 HG 0.18 -0.04 -0.02 -0.04 1.64 1.72 1r1iA1 LEU 91 HD13 0.53 0.00 -0.08 -0.04 0.93 1.34 1r1iA1 LEU 91 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.75 1r1iA1 LYS 92 H -0.04 0.30 -0.14 -0.55 8.42 7.98 1r1iA1 LYS 92 HA -0.05 -0.03 0.19 -0.75 4.32 3.69 1r1iA1 LYS 92 HB2 -0.05 0.05 0.21 -0.04 1.87 2.04 1r1iA1 LYS 92 HB3 -0.06 0.04 -0.02 -0.04 1.79 1.71 1r1iA1 LYS 92 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.41 1r1iA1 LYS 92 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1r1iA1 LYS 92 HD2 -0.04 0.05 -0.05 -0.04 1.69 1.60 1r1iA1 LYS 92 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 1r1iA1 LYS 92 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 1r1iA1 LYS 92 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 1r1iA1 ARG 93 H -0.20 0.30 -0.46 -0.55 8.46 7.54 1r1iA1 ARG 93 HA -0.11 -0.01 0.08 -0.75 4.34 3.55 1r1iA1 ARG 93 HB2 -0.23 0.09 0.04 -0.04 1.90 1.75 1r1iA1 ARG 93 HB3 -0.13 -0.10 0.06 -0.04 1.80 1.59 1r1iA1 ARG 93 HG2 -0.08 -0.10 0.02 -0.04 1.67 1.48 1r1iA1 ARG 93 HG3 -0.09 -0.05 0.05 -0.04 1.67 1.53 1r1iA1 ARG 93 HD2 -0.10 0.26 0.11 -0.04 3.22 3.45 1r1iA1 ARG 93 HD3 -0.07 -0.12 0.02 -0.04 3.22 3.00 1r1iA1 ASN 94 H -0.34 0.45 -0.33 -0.55 8.53 7.76 1r1iA1 ASN 94 HA -0.26 0.05 0.38 -0.75 4.76 4.17 1r1iA1 ASN 94 HB2 -1.20 0.29 0.04 -0.04 2.88 1.97 1r1iA1 ASN 94 HB3 -0.69 -0.14 -0.16 -0.04 2.79 1.76 1r1iA1 ASN 94 HD21 -1.10 -0.08 -0.02 -0.04 7.03 5.79 1r1iA1 ASN 94 HD22 -2.34 0.43 0.06 -0.04 7.74 5.85 1r1iA1 VAL 95 H -0.15 0.20 0.12 -0.55 8.24 7.87 1r1iA1 VAL 95 HA -0.06 0.12 0.46 -0.75 4.13 3.90 1r1iA1 VAL 95 HB -0.09 -0.06 -0.01 -0.04 2.12 1.93 1r1iA1 VAL 95 HG13 -0.05 0.05 -0.13 -0.04 0.97 0.81 1r1iA1 VAL 95 HG23 -0.06 0.01 -0.18 -0.04 0.95 0.68 1r1iA1 ILE 96 H 0.03 0.11 -0.02 -0.55 8.25 7.82 1r1iA1 ILE 96 HA -0.11 -0.00 0.40 -0.75 4.18 3.72 1r1iA1 ILE 96 HB 0.02 0.03 -0.01 -0.04 1.89 1.89 1r1iA1 ILE 96 HG12 0.23 -0.04 -0.16 -0.04 1.49 1.48 1r1iA1 ILE 96 HG13 0.12 -0.02 -0.03 -0.04 1.21 1.24 1r1iA1 ILE 96 HG23 0.05 0.07 -0.24 -0.04 0.93 0.76 1r1iA1 ILE 96 HD13 0.15 -0.01 -0.30 -0.04 0.88 0.68 1r1iA1 PRO 97 HA -0.14 0.14 0.64 -0.51 4.44 4.58 1r1iA1 PRO 97 HB2 -0.17 -0.16 0.04 -0.04 2.28 1.95 1r1iA1 PRO 97 HB3 -0.17 0.04 0.15 -0.04 2.02 2.00 1r1iA1 PRO 97 HG2 -0.65 0.01 0.08 -0.04 2.03 1.43 1r1iA1 PRO 97 HG3 -0.53 0.15 0.11 -0.04 2.03 1.73 1r1iA1 PRO 97 HD2 -0.36 0.02 0.17 -0.04 3.68 3.48 1r1iA1 PRO 97 HD3 -0.79 0.24 0.21 -0.04 3.65 3.27 1r1iA1 GLU 98 H -0.08 0.16 0.13 -0.55 8.60 8.27 1r1iA1 GLU 98 HA -0.04 0.23 0.18 -0.75 4.29 3.91 1r1iA1 GLU 98 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.05 1r1iA1 GLU 98 HB3 -0.03 -0.07 0.08 -0.04 1.99 1.92 1r1iA1 GLU 98 HG2 -0.04 0.01 0.04 -0.04 2.34 2.30 1r1iA1 GLU 98 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 1r1iA1 THR 99 H -0.07 -0.07 -0.49 -0.55 8.28 7.10 1r1iA1 THR 99 HA -0.06 0.32 0.69 -0.75 4.39 4.58 1r1iA1 THR 99 HB -0.09 -0.04 -0.11 -0.04 4.32 4.04 1r1iA1 THR 99 HG23 -0.07 -0.02 -0.35 -0.04 1.22 0.74 1r1iA1 SER 100 H -0.06 0.09 -0.32 -0.55 8.46 7.62 1r1iA1 SER 100 HA -0.05 0.09 0.82 -0.75 4.49 4.59 1r1iA1 SER 100 HB2 -0.02 0.10 -0.04 -0.04 3.95 3.94 1r1iA1 SER 100 HB3 0.05 0.16 -0.11 -0.04 3.93 3.99 1r1iA1 SER 101 H -0.09 0.02 0.26 -0.55 8.46 8.10 1r1iA1 SER 101 HA 0.05 0.30 0.91 -0.75 4.49 4.99 1r1iA1 SER 101 HB2 -0.08 -0.07 0.19 -0.04 3.95 3.95 1r1iA1 SER 101 HB3 -0.05 0.08 0.14 -0.04 3.93 4.06 1r1iA1 ARG 102 H -0.05 0.03 0.28 -0.55 8.46 8.17 1r1iA1 ARG 102 HA -0.02 0.19 0.78 -0.75 4.34 4.54 1r1iA1 ARG 102 HB2 -0.21 0.03 0.03 -0.04 1.90 1.71 1r1iA1 ARG 102 HB3 -0.07 -0.04 0.07 -0.04 1.80 1.72 1r1iA1 ARG 102 HG2 -0.07 -0.07 -0.27 -0.04 1.67 1.21 1r1iA1 ARG 102 HG3 -0.38 0.21 0.13 -0.04 1.67 1.60 1r1iA1 ARG 102 HD2 -0.23 -0.02 -0.07 -0.04 3.22 2.86 1r1iA1 ARG 102 HD3 -0.33 -0.01 -0.05 -0.04 3.22 2.79 1r1iA1 TYR 103 H 0.13 0.59 0.33 -0.55 8.29 8.79 1r1iA1 TYR 103 HA 0.09 0.11 0.70 -0.75 4.56 4.71 1r1iA1 TYR 103 HB2 0.10 0.02 -0.20 -0.04 3.06 2.93 1r1iA1 TYR 103 HB3 0.26 -0.01 -0.12 -0.04 2.98 3.07 1r1iA1 TYR 103 HD2 0.18 0.03 -0.08 -0.04 7.15 7.23 1r1iA1 TYR 103 HE2 0.05 0.03 -0.04 -0.04 6.85 6.85 1r1iA1 GLY 104 H -0.87 0.16 0.14 -0.55 8.43 7.32 1r1iA1 GLY 104 HA2 -1.18 0.09 0.46 -0.51 4.01 2.87 1r1iA1 GLY 104 HA3 -0.42 0.26 0.46 -0.51 4.01 3.79 1r1iA1 ASN 105 H -0.65 0.54 0.18 -0.55 8.53 8.05 1r1iA1 ASN 105 HA -0.22 -0.02 0.11 -0.75 4.76 3.88 1r1iA1 ASN 105 HB2 -0.37 0.01 0.11 -0.04 2.88 2.58 1r1iA1 ASN 105 HB3 -0.33 0.17 0.15 -0.04 2.79 2.74 1r1iA1 ASN 105 HD21 -0.36 -0.02 -0.08 -0.04 7.03 6.54 1r1iA1 ASN 105 HD22 -0.33 0.16 -0.03 -0.04 7.74 7.50 1r1iA1 PHE 106 H -0.06 0.29 0.02 -0.55 8.34 8.03 1r1iA1 PHE 106 HA -0.11 0.10 0.51 -0.75 4.62 4.37 1r1iA1 PHE 106 HB2 -0.20 0.16 0.16 -0.04 3.15 3.23 1r1iA1 PHE 106 HB3 -0.06 -0.07 -0.00 -0.04 3.06 2.88 1r1iA1 PHE 106 HD2 -0.29 0.02 -0.07 -0.04 7.28 6.90 1r1iA1 PHE 106 HE2 -0.17 0.03 0.02 -0.04 7.38 7.21 1r1iA1 PHE 106 HZ -0.20 -0.01 0.04 -0.04 7.32 7.12 1r1iA1 ASP 107 H 0.04 0.10 -0.35 -0.55 8.40 7.64 1r1iA1 ASP 107 HA 0.10 0.02 0.30 -0.75 4.63 4.29 1r1iA1 ASP 107 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 1r1iA1 ASP 107 HB3 0.10 -0.03 0.03 -0.04 2.70 2.76 1r1iA1 ILE 108 H -0.12 0.61 -0.04 -0.55 8.25 8.15 1r1iA1 ILE 108 HA 0.07 -0.07 0.25 -0.75 4.18 3.68 1r1iA1 ILE 108 HB -0.07 0.11 0.09 -0.04 1.89 1.98 1r1iA1 ILE 108 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1r1iA1 ILE 108 HG13 -0.46 0.02 -0.02 -0.04 1.21 0.71 1r1iA1 ILE 108 HG23 0.07 -0.00 -0.05 -0.04 0.93 0.90 1r1iA1 ILE 108 HD13 0.08 0.01 -0.06 -0.04 0.88 0.86 1r1iA1 LEU 109 H -0.10 0.70 -0.14 -0.55 8.37 8.28 1r1iA1 LEU 109 HA -0.03 -0.02 0.56 -0.75 4.35 4.10 1r1iA1 LEU 109 HB2 -0.25 0.29 0.26 -0.04 1.64 1.90 1r1iA1 LEU 109 HB3 -0.16 -0.02 -0.03 -0.04 1.64 1.39 1r1iA1 LEU 109 HG -0.14 -0.03 0.06 -0.04 1.64 1.49 1r1iA1 LEU 109 HD13 -0.06 0.01 0.02 -0.04 0.93 0.87 1r1iA1 LEU 109 HD23 -0.03 0.02 0.05 -0.04 0.89 0.89 1r1iA1 ARG 110 H -0.04 0.45 0.01 -0.55 8.46 8.32 1r1iA1 ARG 110 HA -0.01 0.02 0.62 -0.75 4.34 4.22 1r1iA1 ARG 110 HB2 0.04 0.08 0.15 -0.04 1.90 2.13 1r1iA1 ARG 110 HB3 0.03 -0.07 0.06 -0.04 1.80 1.78 1r1iA1 ARG 110 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 1r1iA1 ARG 110 HG3 0.04 0.23 0.09 -0.04 1.67 1.98 1r1iA1 ARG 110 HD2 0.13 -0.05 -0.03 -0.04 3.22 3.24 1r1iA1 ARG 110 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.21 1r1iA1 ASP 111 H 0.04 0.60 -0.14 -0.55 8.40 8.35 1r1iA1 ASP 111 HA 0.04 -0.03 0.34 -0.75 4.63 4.23 1r1iA1 ASP 111 HB2 0.10 0.19 0.18 -0.04 2.71 3.14 1r1iA1 ASP 111 HB3 0.09 -0.09 0.06 -0.04 2.70 2.73 1r1iA1 GLU 112 H 0.05 0.46 -0.29 -0.55 8.60 8.28 1r1iA1 GLU 112 HA 0.10 -0.02 0.51 -0.75 4.29 4.12 1r1iA1 GLU 112 HB2 0.04 0.19 0.14 -0.04 2.09 2.42 1r1iA1 GLU 112 HB3 0.06 -0.05 0.08 -0.04 1.99 2.03 1r1iA1 GLU 112 HG2 0.06 -0.09 0.00 -0.04 2.34 2.28 1r1iA1 GLU 112 HG3 0.06 0.18 0.07 -0.04 2.34 2.60 1r1iA1 LEU 113 H 0.05 0.45 -0.16 -0.55 8.37 8.17 1r1iA1 LEU 113 HA 0.13 0.06 0.68 -0.75 4.35 4.47 1r1iA1 LEU 113 HB2 -0.01 0.07 0.11 -0.04 1.64 1.78 1r1iA1 LEU 113 HB3 0.00 0.14 0.15 -0.04 1.64 1.90 1r1iA1 LEU 113 HG -0.06 -0.15 0.00 -0.04 1.64 1.39 1r1iA1 LEU 113 HD13 -0.42 -0.01 -0.14 -0.04 0.93 0.32 1r1iA1 LEU 113 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1r1iA1 GLU 114 H 0.11 0.41 -0.35 -0.55 8.60 8.22 1r1iA1 GLU 114 HA 0.16 0.04 0.31 -0.75 4.29 4.05 1r1iA1 GLU 114 HB2 0.16 0.19 0.13 -0.04 2.09 2.52 1r1iA1 GLU 114 HB3 0.23 -0.10 0.03 -0.04 1.99 2.11 1r1iA1 GLU 114 HG2 0.05 -0.03 -0.04 -0.04 2.34 2.28 1r1iA1 GLU 114 HG3 0.05 0.16 0.02 -0.04 2.34 2.52 1r1iA1 VAL 115 H 0.21 0.31 -0.22 -0.55 8.24 8.00 1r1iA1 VAL 115 HA 0.01 0.00 0.41 -0.75 4.13 3.81 1r1iA1 VAL 115 HB 0.09 0.15 0.15 -0.04 2.12 2.47 1r1iA1 VAL 115 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1r1iA1 VAL 115 HG23 0.22 0.04 0.07 -0.04 0.95 1.24 1r1iA1 VAL 116 H 0.10 0.36 -0.25 -0.55 8.24 7.90 1r1iA1 VAL 116 HA 0.01 0.02 0.21 -0.75 4.13 3.61 1r1iA1 VAL 116 HB 0.18 0.15 0.12 -0.04 2.12 2.53 1r1iA1 VAL 116 HG13 0.07 0.00 -0.25 -0.04 0.97 0.75 1r1iA1 VAL 116 HG23 0.06 0.03 0.03 -0.04 0.95 1.03 1r1iA1 LEU 117 H 0.10 0.54 -0.16 -0.55 8.37 8.30 1r1iA1 LEU 117 HA 0.02 0.02 0.46 -0.75 4.35 4.09 1r1iA1 LEU 117 HB2 0.11 0.13 0.09 -0.04 1.64 1.92 1r1iA1 LEU 117 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.51 1r1iA1 LEU 117 HG 0.04 0.26 -0.08 -0.04 1.64 1.82 1r1iA1 LEU 117 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1r1iA1 LEU 117 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 1r1iA1 LYS 118 H 0.04 0.52 -0.31 -0.55 8.42 8.11 1r1iA1 LYS 118 HA -0.20 -0.02 0.66 -0.75 4.32 4.01 1r1iA1 LYS 118 HB2 -0.20 0.12 0.18 -0.04 1.87 1.93 1r1iA1 LYS 118 HB3 -0.40 0.10 0.20 -0.04 1.79 1.64 1r1iA1 LYS 118 HG2 -0.27 -0.04 0.07 -0.04 1.46 1.18 1r1iA1 LYS 118 HG3 -0.67 -0.09 0.00 -0.04 1.46 0.66 1r1iA1 LYS 118 HD2 -0.96 -0.07 -0.02 -0.04 1.69 0.60 1r1iA1 LYS 118 HD3 -1.09 0.00 -0.01 -0.04 1.68 0.54 1r1iA1 LYS 118 HE2 -0.26 -0.03 -0.18 -0.04 2.99 2.47 1r1iA1 LYS 118 HE3 -0.31 -0.03 -0.07 -0.04 2.99 2.53 1r1iA1 ASP 119 H -0.11 0.81 0.13 -0.55 8.40 8.69 1r1iA1 ASP 119 HA -0.12 -0.05 0.37 -0.75 4.63 4.08 1r1iA1 ASP 119 HB2 -0.05 0.06 0.14 -0.04 2.71 2.81 1r1iA1 ASP 119 HB3 -0.06 -0.00 -0.03 -0.04 2.70 2.57 1r1iA1 VAL 120 H -0.09 0.13 -0.90 -0.55 8.24 6.82 1r1iA1 VAL 120 HA -0.06 0.22 0.90 -0.75 4.13 4.43 1r1iA1 VAL 120 HB -0.04 -0.07 0.02 -0.04 2.12 1.99 1r1iA1 VAL 120 HG13 -0.02 0.28 -0.09 -0.04 0.97 1.09 1r1iA1 VAL 120 HG23 -0.03 -0.03 -0.24 -0.04 0.95 0.61 1r1iA1 LEU 121 H -0.20 0.65 0.15 -0.55 8.37 8.43 1r1iA1 LEU 121 HA -0.14 0.15 1.04 -0.75 4.35 4.64 1r1iA1 LEU 121 HB2 -0.67 0.11 0.17 -0.04 1.64 1.21 1r1iA1 LEU 121 HB3 -0.68 -0.10 -0.03 -0.04 1.64 0.79 1r1iA1 LEU 121 HG -0.16 0.06 0.04 -0.04 1.64 1.54 1r1iA1 LEU 121 HD13 -0.13 -0.03 -0.01 -0.04 0.93 0.71 1r1iA1 LEU 121 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1r1iA1 GLN 122 H -0.17 0.39 -0.10 -0.55 8.47 8.04 1r1iA1 GLN 122 HA 0.05 0.06 -0.16 -0.75 4.36 3.55 1r1iA1 GLN 122 HB2 0.19 -0.06 0.07 -0.04 2.15 2.30 1r1iA1 GLN 122 HB3 -0.10 0.01 0.08 -0.04 2.02 1.97 1r1iA1 GLN 122 HG2 -0.08 0.10 -0.12 -0.04 2.40 2.26 1r1iA1 GLN 122 HG3 -0.02 -0.05 -0.19 -0.04 2.39 2.09 1r1iA1 GLN 122 HE21 -0.20 -0.07 -0.03 -0.04 6.97 6.63 1r1iA1 GLN 122 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1r1iA1 GLU 123 H -0.05 0.16 -0.45 -0.55 8.60 7.71 1r1iA1 GLU 123 HA -0.01 0.18 0.98 -0.75 4.29 4.69 1r1iA1 GLU 123 HB2 -0.04 0.01 0.02 -0.04 2.09 2.04 1r1iA1 GLU 123 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 1r1iA1 GLU 123 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 1r1iA1 GLU 123 HG3 -0.03 -0.03 -0.07 -0.04 2.34 2.17 1r1iA1 PRO 124 HA 0.00 -0.00 0.38 -0.51 4.44 4.31 1r1iA1 PRO 124 HB2 0.00 -0.02 -0.04 -0.04 2.28 2.18 1r1iA1 PRO 124 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1r1iA1 PRO 124 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1r1iA1 PRO 124 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 1r1iA1 PRO 124 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 1r1iA1 PRO 124 HD3 0.02 0.25 -0.08 -0.04 3.65 3.81 1r1iA1 LYS 125 H -0.00 0.19 0.13 -0.55 8.42 8.19 1r1iA1 LYS 125 HA -0.01 0.16 0.73 -0.75 4.32 4.45 1r1iA1 LYS 125 HB2 -0.01 0.04 0.07 -0.04 1.87 1.94 1r1iA1 LYS 125 HB3 -0.01 -0.15 -0.00 -0.04 1.79 1.59 1r1iA1 LYS 125 HG2 -0.01 -0.02 0.12 -0.04 1.46 1.51 1r1iA1 LYS 125 HG3 -0.02 0.25 -0.09 -0.04 1.46 1.56 1r1iA1 LYS 125 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.53 1r1iA1 LYS 125 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1r1iA1 LYS 125 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 1r1iA1 LYS 125 HE3 -0.02 0.12 -0.00 -0.04 2.99 3.04 1r1iA1 THR 126 H -0.00 0.21 0.13 -0.55 8.28 8.06 1r1iA1 THR 126 HA 0.00 0.10 0.00 -0.75 4.39 3.74 1r1iA1 THR 126 HB -0.00 -0.01 0.13 -0.04 4.32 4.39 1r1iA1 THR 126 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1r1iA1 GLU 127 H -0.00 -0.04 -0.27 -0.55 8.60 7.74 1r1iA1 GLU 127 HA 0.00 0.23 0.81 -0.75 4.29 4.58 1r1iA1 GLU 127 HB2 -0.00 0.01 -0.02 -0.04 2.09 2.04 1r1iA1 GLU 127 HB3 0.00 0.02 0.12 -0.04 1.99 2.09 1r1iA1 GLU 127 HG2 -0.00 -0.18 -0.06 -0.04 2.34 2.06 1r1iA1 GLU 127 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.32 1r1iA1 ASP 128 H 0.00 0.57 -0.29 -0.55 8.40 8.13 1r1iA1 ASP 128 HA 0.00 -0.01 0.50 -0.75 4.63 4.36 1r1iA1 ASP 128 HB2 0.00 0.07 0.05 -0.04 2.71 2.80 1r1iA1 ASP 128 HB3 0.00 -0.07 -0.07 -0.04 2.70 2.52 1r1iA1 ILE 129 H 0.01 0.06 0.21 -0.55 8.25 7.97 1r1iA1 ILE 129 HA 0.01 0.28 0.76 -0.75 4.18 4.48 1r1iA1 ILE 129 HB 0.02 -0.02 0.17 -0.04 1.89 2.02 1r1iA1 ILE 129 HG12 0.02 -0.30 -0.11 -0.04 1.49 1.07 1r1iA1 ILE 129 HG13 0.03 -0.01 0.01 -0.04 1.21 1.20 1r1iA1 ILE 129 HG23 0.01 0.05 0.07 -0.04 0.93 1.02 1r1iA1 ILE 129 HD13 0.02 0.04 0.06 -0.04 0.88 0.97 1r1iA1 VAL 130 H 0.02 0.20 0.16 -0.55 8.24 8.07 1r1iA1 VAL 130 HA 0.01 0.12 0.02 -0.75 4.13 3.53 1r1iA1 VAL 130 HB 0.02 -0.05 0.13 -0.04 2.12 2.18 1r1iA1 VAL 130 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 1r1iA1 VAL 130 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 1r1iA1 ALA 131 H 0.03 -0.07 -0.81 -0.55 8.40 7.01 1r1iA1 ALA 131 HA 0.05 0.15 0.26 -0.75 4.34 4.04 1r1iA1 ALA 131 HB3 0.13 -0.00 -0.06 -0.04 1.41 1.43 1r1iA1 VAL 132 H 0.01 0.13 0.07 -0.55 8.24 7.90 1r1iA1 VAL 132 HA -0.03 0.06 0.54 -0.75 4.13 3.94 1r1iA1 VAL 132 HB 0.00 0.03 0.12 -0.04 2.12 2.23 1r1iA1 VAL 132 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.72 1r1iA1 VAL 132 HG23 -0.01 0.01 0.12 -0.04 0.95 1.03 1r1iA1 GLN 133 H 0.00 0.32 -0.78 -0.55 8.47 7.47 1r1iA1 GLN 133 HA 0.02 0.03 0.06 -0.75 4.36 3.71 1r1iA1 GLN 133 HB2 0.01 0.16 -0.04 -0.04 2.15 2.24 1r1iA1 GLN 133 HB3 0.02 -0.01 -0.09 -0.04 2.02 1.90 1r1iA1 GLN 133 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.27 1r1iA1 GLN 133 HG3 0.01 -0.04 -0.26 -0.04 2.39 2.05 1r1iA1 GLN 133 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.83 1r1iA1 GLN 133 HE22 0.01 0.10 -0.09 -0.04 7.69 7.67 1r1iA1 LYS 134 H -0.00 0.37 -0.19 -0.55 8.42 8.05 1r1iA1 LYS 134 HA 0.10 0.04 0.48 -0.75 4.32 4.19 1r1iA1 LYS 134 HB2 -0.05 0.11 0.16 -0.04 1.87 2.06 1r1iA1 LYS 134 HB3 0.06 -0.02 -0.06 -0.04 1.79 1.73 1r1iA1 LYS 134 HG2 -0.14 -0.07 -0.03 -0.04 1.46 1.18 1r1iA1 LYS 134 HG3 -0.01 -0.06 -0.00 -0.04 1.46 1.35 1r1iA1 LYS 134 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1r1iA1 LYS 134 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1r1iA1 LYS 134 HE2 -0.18 0.05 0.01 -0.04 2.99 2.83 1r1iA1 LYS 134 HE3 -0.06 -0.17 0.05 -0.04 2.99 2.78 1r1iA1 ALA 135 H -0.04 0.33 -0.19 -0.55 8.40 7.96 1r1iA1 ALA 135 HA 0.01 0.04 0.20 -0.75 4.34 3.83 1r1iA1 ALA 135 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 1r1iA1 LYS 136 H 0.02 0.48 -0.20 -0.55 8.42 8.18 1r1iA1 LYS 136 HA 0.12 0.01 0.30 -0.75 4.32 3.99 1r1iA1 LYS 136 HB2 0.04 0.01 0.06 -0.04 1.87 1.94 1r1iA1 LYS 136 HB3 0.06 0.04 -0.01 -0.04 1.79 1.84 1r1iA1 LYS 136 HG2 -0.01 -0.14 0.11 -0.04 1.46 1.38 1r1iA1 LYS 136 HG3 0.00 0.13 0.03 -0.04 1.46 1.58 1r1iA1 LYS 136 HD2 0.00 -0.13 -0.16 -0.04 1.69 1.36 1r1iA1 LYS 136 HD3 -0.04 0.46 0.14 -0.04 1.68 2.20 1r1iA1 LYS 136 HE2 -0.04 0.20 0.06 -0.04 2.99 3.17 1r1iA1 LYS 136 HE3 -0.02 -0.12 -0.02 -0.04 2.99 2.79 1r1iA1 ALA 137 H 0.07 0.60 -0.14 -0.55 8.40 8.38 1r1iA1 ALA 137 HA 0.07 -0.04 0.45 -0.75 4.34 4.06 1r1iA1 ALA 137 HB3 0.11 0.02 0.10 -0.04 1.41 1.60 1r1iA1 LEU 138 H 0.08 0.64 -0.50 -0.55 8.37 8.04 1r1iA1 LEU 138 HA -0.18 -0.09 0.14 -0.75 4.35 3.47 1r1iA1 LEU 138 HB2 -0.12 -0.00 0.07 -0.04 1.64 1.55 1r1iA1 LEU 138 HB3 0.03 0.40 0.34 -0.04 1.64 2.37 1r1iA1 LEU 138 HG 0.09 -0.03 -0.25 -0.04 1.64 1.41 1r1iA1 LEU 138 HD13 -0.47 -0.02 -0.09 -0.04 0.93 0.31 1r1iA1 LEU 138 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1r1iA1 TYR 139 H 0.17 0.82 0.10 -0.55 8.29 8.83 1r1iA1 TYR 139 HA 0.02 -0.00 0.30 -0.75 4.56 4.12 1r1iA1 TYR 139 HB2 0.02 -0.03 -0.00 -0.04 3.06 3.01 1r1iA1 TYR 139 HB3 0.01 0.12 0.13 -0.04 2.98 3.20 1r1iA1 TYR 139 HD2 0.03 0.06 -0.19 -0.04 7.15 7.01 1r1iA1 TYR 139 HE2 0.07 -0.00 -0.04 -0.04 6.85 6.84 1r1iA1 ARG 140 H 0.11 0.95 -0.02 -0.55 8.46 8.94 1r1iA1 ARG 140 HA -0.23 -0.05 0.35 -0.75 4.34 3.66 1r1iA1 ARG 140 HB2 0.04 0.18 0.15 -0.04 1.90 2.22 1r1iA1 ARG 140 HB3 -0.01 -0.08 -0.04 -0.04 1.80 1.63 1r1iA1 ARG 140 HG2 0.04 -0.06 0.03 -0.04 1.67 1.64 1r1iA1 ARG 140 HG3 0.15 0.07 -0.01 -0.04 1.67 1.84 1r1iA1 ARG 140 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.14 1r1iA1 ARG 140 HD3 0.06 0.02 -0.06 -0.04 3.22 3.20 1r1iA1 SER 141 H -0.03 0.59 -0.43 -0.55 8.46 8.04 1r1iA1 SER 141 HA -0.03 0.09 0.43 -0.75 4.49 4.23 1r1iA1 SER 141 HB2 0.04 -0.18 -0.02 -0.04 3.95 3.76 1r1iA1 SER 141 HB3 0.02 0.20 0.01 -0.04 3.93 4.12 1r1iA1 CYS 142 H -0.19 0.42 -0.39 -0.55 8.50 7.79 1r1iA1 CYS 142 HA -0.85 0.01 0.24 -0.75 4.58 3.23 1r1iA1 CYS 142 HB2 -0.16 0.02 0.02 -0.04 2.97 2.81 1r1iA1 CYS 142 HB3 -0.24 0.09 0.12 -0.04 2.97 2.90 1r1iA1 ILE 143 H -0.37 0.43 -0.09 -0.55 8.25 7.67 1r1iA1 ILE 143 HA -0.21 0.14 0.73 -0.75 4.18 4.08 1r1iA1 ILE 143 HB -0.11 -0.14 0.11 -0.04 1.89 1.71 1r1iA1 ILE 143 HG12 -0.25 0.26 0.04 -0.04 1.49 1.50 1r1iA1 ILE 143 HG13 -0.12 -0.10 -0.20 -0.04 1.21 0.76 1r1iA1 ILE 143 HG23 -0.45 0.05 -0.08 -0.04 0.93 0.42 1r1iA1 ILE 143 HD13 -0.24 -0.02 -0.03 -0.04 0.88 0.55 1r1iA1 ASN 144 H -0.15 0.43 -0.45 -0.55 8.53 7.81 1r1iA1 ASN 144 HA -0.06 0.03 0.68 -0.75 4.76 4.65 1r1iA1 ASN 144 HB2 -0.06 0.22 0.13 -0.04 2.88 3.13 1r1iA1 ASN 144 HB3 -0.04 0.08 0.26 -0.04 2.79 3.04 1r1iA1 ASN 144 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 1r1iA1 ASN 144 HD22 -0.02 0.12 0.02 -0.04 7.74 7.82 1r1iA1 GLU 145 H -0.05 0.39 0.17 -0.55 8.60 8.56 1r1iA1 GLU 145 HA -0.05 0.15 0.30 -0.75 4.29 3.93 1r1iA1 GLU 145 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.11 1r1iA1 GLU 145 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 1r1iA1 GLU 145 HG2 -0.07 0.11 -0.00 -0.04 2.34 2.34 1r1iA1 GLU 145 HG3 -0.03 0.03 0.11 -0.04 2.34 2.41 1r1iA1 SER 146 H -0.02 0.15 -0.04 -0.55 8.46 8.01 1r1iA1 SER 146 HA -0.00 0.05 0.41 -0.75 4.49 4.20 1r1iA1 SER 146 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 1r1iA1 SER 146 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.96 1r1iA1 ALA 147 H -0.01 0.11 -0.32 -0.55 8.40 7.63 1r1iA1 ALA 147 HA 0.01 0.03 0.36 -0.75 4.34 3.99 1r1iA1 ALA 147 HB3 0.00 0.07 0.11 -0.04 1.41 1.55 1r1iA1 ILE 148 H -0.01 0.33 -0.08 -0.55 8.25 7.93 1r1iA1 ILE 148 HA 0.04 0.02 0.29 -0.75 4.18 3.77 1r1iA1 ILE 148 HB -0.02 -0.06 0.06 -0.04 1.89 1.83 1r1iA1 ILE 148 HG12 0.13 0.06 -0.04 -0.04 1.49 1.60 1r1iA1 ILE 148 HG13 0.06 -0.11 -0.03 -0.04 1.21 1.09 1r1iA1 ILE 148 HG23 0.05 0.01 -0.37 -0.04 0.93 0.58 1r1iA1 ILE 148 HD13 -0.18 0.03 -0.14 -0.04 0.88 0.54 1r1iA1 ASP 149 H 0.01 1.07 -0.01 -0.55 8.40 8.93 1r1iA1 ASP 149 HA 0.04 -0.10 0.59 -0.75 4.63 4.41 1r1iA1 ASP 149 HB2 0.01 0.09 0.19 -0.04 2.71 2.96 1r1iA1 ASP 149 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 1r1iA1 SER 150 H 0.01 0.86 0.12 -0.55 8.46 8.90 1r1iA1 SER 150 HA 0.01 -0.08 0.43 -0.75 4.49 4.10 1r1iA1 SER 150 HB2 0.01 0.40 0.18 -0.04 3.95 4.50 1r1iA1 SER 150 HB3 0.01 -0.06 -0.06 -0.04 3.93 3.77 1r1iA1 ARG 151 H 0.01 0.34 -0.89 -0.55 8.46 7.36 1r1iA1 ARG 151 HA -0.00 0.01 0.03 -0.75 4.34 3.62 1r1iA1 ARG 151 HB2 -0.01 0.22 0.10 -0.04 1.90 2.17 1r1iA1 ARG 151 HB3 -0.04 -0.13 0.09 -0.04 1.80 1.67 1r1iA1 ARG 151 HG2 -0.00 -0.07 0.00 -0.04 1.67 1.56 1r1iA1 ARG 151 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.61 1r1iA1 ARG 151 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1r1iA1 ARG 151 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 1r1iA1 GLY 152 H 0.03 0.76 -0.04 -0.55 8.43 8.64 1r1iA1 GLY 152 HA2 0.09 -0.09 0.42 -0.51 4.01 3.93 1r1iA1 GLY 152 HA3 0.06 -0.02 0.42 -0.51 4.01 3.97 1r1iA1 GLY 153 H 0.09 0.13 0.28 -0.55 8.43 8.38 1r1iA1 GLY 153 HA2 -0.30 0.12 0.76 -0.51 4.01 4.07 1r1iA1 GLY 153 HA3 0.02 0.00 0.35 -0.51 4.01 3.88 1r1iA1 GLU 154 H -0.07 0.62 0.12 -0.55 8.60 8.72 1r1iA1 GLU 154 HA -0.07 -0.04 0.03 -0.75 4.29 3.46 1r1iA1 GLU 154 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.07 1r1iA1 GLU 154 HB3 -0.04 0.06 0.19 -0.04 1.99 2.16 1r1iA1 GLU 154 HG2 -0.04 -0.00 0.05 -0.04 2.34 2.30 1r1iA1 GLU 154 HG3 -0.11 0.07 0.05 -0.04 2.34 2.31 1r1iA1 PRO 155 HA -0.34 0.04 0.37 -0.51 4.44 4.00 1r1iA1 PRO 155 HB2 -1.95 0.07 -0.06 -0.04 2.28 0.30 1r1iA1 PRO 155 HB3 -1.33 -0.04 0.04 -0.04 2.02 0.66 1r1iA1 PRO 155 HG2 -0.36 0.10 -0.04 -0.04 2.03 1.69 1r1iA1 PRO 155 HG3 -0.26 -0.01 0.02 -0.04 2.03 1.74 1r1iA1 PRO 155 HD2 -0.33 0.12 -0.92 -0.04 3.68 2.51 1r1iA1 PRO 155 HD3 -0.18 0.13 -0.05 -0.04 3.65 3.50 1r1iA1 LEU 156 H -0.40 0.00 -0.04 -0.55 8.37 7.38 1r1iA1 LEU 156 HA -0.11 0.22 0.86 -0.75 4.35 4.57 1r1iA1 LEU 156 HB2 -0.11 -0.03 -0.11 -0.04 1.64 1.34 1r1iA1 LEU 156 HB3 -0.16 0.06 0.01 -0.04 1.64 1.52 1r1iA1 LEU 156 HG -0.19 -0.03 0.05 -0.04 1.64 1.42 1r1iA1 LEU 156 HD13 -0.33 0.01 -0.06 -0.04 0.93 0.51 1r1iA1 LEU 156 HD23 -0.45 0.21 0.16 -0.04 0.89 0.76 1r1iA1 LEU 157 H -0.10 0.00 0.01 -0.55 8.37 7.73 1r1iA1 LEU 157 HA 0.04 0.00 0.49 -0.75 4.35 4.13 1r1iA1 LEU 157 HB2 -0.03 0.21 0.03 -0.04 1.64 1.82 1r1iA1 LEU 157 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 1r1iA1 LEU 157 HG -0.04 -0.02 -0.19 -0.04 1.64 1.34 1r1iA1 LEU 157 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 1r1iA1 LEU 157 HD23 -0.03 0.02 0.10 -0.04 0.89 0.94 1r1iA1 LYS 158 H -0.08 0.44 -0.34 -0.55 8.42 7.89 1r1iA1 LYS 158 HA 0.02 0.03 0.47 -0.75 4.32 4.08 1r1iA1 LYS 158 HB2 -0.06 0.03 0.02 -0.04 1.87 1.81 1r1iA1 LYS 158 HB3 -0.02 0.23 -0.08 -0.04 1.79 1.88 1r1iA1 LYS 158 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.43 1r1iA1 LYS 158 HG3 0.04 -0.00 0.07 -0.04 1.46 1.52 1r1iA1 LYS 158 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1r1iA1 LYS 158 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1r1iA1 LYS 158 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1r1iA1 LYS 158 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1r1iA1 LEU 159 H -0.01 0.59 -0.57 -0.55 8.37 7.84 1r1iA1 LEU 159 HA 0.11 0.10 0.67 -0.75 4.35 4.47 1r1iA1 LEU 159 HB2 0.01 -0.09 0.30 -0.04 1.64 1.82 1r1iA1 LEU 159 HB3 0.02 -0.11 -0.07 -0.04 1.64 1.44 1r1iA1 LEU 159 HG 0.04 -0.04 -0.03 -0.04 1.64 1.58 1r1iA1 LEU 159 HD13 0.21 0.02 -0.13 -0.04 0.93 0.99 1r1iA1 LEU 159 HD23 0.22 0.03 -0.03 -0.04 0.89 1.07 1r1iA1 LEU 160 H 0.04 0.51 0.15 -0.55 8.37 8.53 1r1iA1 LEU 160 HA 0.07 -0.01 0.02 -0.75 4.35 3.67 1r1iA1 LEU 160 HB2 0.12 0.13 0.06 -0.04 1.64 1.92 1r1iA1 LEU 160 HB3 0.16 -0.21 -0.03 -0.04 1.64 1.51 1r1iA1 LEU 160 HG 0.15 0.03 -0.06 -0.04 1.64 1.72 1r1iA1 LEU 160 HD13 0.12 -0.02 -0.13 -0.04 0.93 0.86 1r1iA1 LEU 160 HD23 0.02 -0.05 -0.32 -0.04 0.89 0.49 1r1iA1 PRO 161 HA 0.10 -0.03 0.16 -0.51 4.44 4.16 1r1iA1 PRO 161 HB2 0.13 0.07 -0.08 -0.04 2.28 2.36 1r1iA1 PRO 161 HB3 0.27 -0.02 0.01 -0.04 2.02 2.23 1r1iA1 PRO 161 HG2 0.09 0.12 -0.11 -0.04 2.03 2.10 1r1iA1 PRO 161 HG3 0.14 -0.03 -0.04 -0.04 2.03 2.05 1r1iA1 PRO 161 HD2 0.08 0.26 -1.06 -0.04 3.68 2.92 1r1iA1 PRO 161 HD3 0.08 -0.02 -0.55 -0.04 3.65 3.12 1r1iA1 ASP 162 H 0.08 1.20 0.02 -0.55 8.40 9.15 1r1iA1 ASP 162 HA 0.01 0.04 0.60 -0.75 4.63 4.52 1r1iA1 ASP 162 HB2 0.15 0.15 0.22 -0.04 2.71 3.19 1r1iA1 ASP 162 HB3 0.25 -0.05 -0.05 -0.04 2.70 2.81 1r1iA1 ILE 163 H 0.08 0.37 -0.35 -0.55 8.25 7.79 1r1iA1 ILE 163 HA 0.27 0.14 0.47 -0.75 4.18 4.30 1r1iA1 ILE 163 HB 0.20 -0.04 0.09 -0.04 1.89 2.10 1r1iA1 ILE 163 HG12 0.11 0.39 -0.05 -0.04 1.49 1.90 1r1iA1 ILE 163 HG13 0.15 -0.01 -0.10 -0.04 1.21 1.21 1r1iA1 ILE 163 HG23 0.11 0.01 -0.15 -0.04 0.93 0.86 1r1iA1 ILE 163 HD13 0.08 -0.02 -0.23 -0.04 0.88 0.67 1r1iA1 TYR 164 H -0.15 0.31 -0.74 -0.55 8.29 7.15 1r1iA1 TYR 164 HA -0.34 0.05 0.21 -0.75 4.56 3.73 1r1iA1 TYR 164 HB2 0.37 0.13 0.01 -0.04 3.06 3.54 1r1iA1 TYR 164 HB3 0.30 -0.14 0.11 -0.04 2.98 3.21 1r1iA1 TYR 164 HD2 0.20 -0.01 -0.30 -0.04 7.15 7.00 1r1iA1 TYR 164 HE2 0.07 0.05 -0.12 -0.04 6.85 6.81 1r1iA1 GLY 165 H 0.02 0.39 -0.59 -0.55 8.43 7.71 1r1iA1 GLY 165 HA2 0.07 -0.07 -0.01 -0.51 4.01 3.49 1r1iA1 GLY 165 HA3 -0.04 0.00 -0.18 -0.51 4.01 3.28 1r1iA1 TRP 166 H 0.35 0.17 -0.11 -0.55 7.97 7.83 1r1iA1 TRP 166 HA -0.02 0.31 0.84 -0.75 4.62 4.99 1r1iA1 TRP 166 HB2 0.05 0.04 -0.14 -0.04 3.23 3.14 1r1iA1 TRP 166 HB3 0.04 -0.01 0.05 -0.04 3.23 3.26 1r1iA1 TRP 166 HD1 -0.03 0.14 0.01 -0.04 7.22 7.30 1r1iA1 TRP 166 HE1 0.06 0.33 0.10 -0.04 10.20 10.65 1r1iA1 TRP 166 HE3 0.04 0.01 -0.09 -0.04 7.59 7.52 1r1iA1 TRP 166 HZ2 -0.13 0.02 0.00 -0.04 7.44 7.30 1r1iA1 TRP 166 HZ3 0.04 0.05 -0.25 -0.04 7.13 6.93 1r1iA1 TRP 166 HH2 -0.08 0.10 0.02 -0.04 7.19 7.19 1r1iA1 PRO 167 HA -0.36 0.02 0.03 -0.51 4.44 3.62 1r1iA1 PRO 167 HB2 -0.56 0.01 0.09 -0.04 2.28 1.79 1r1iA1 PRO 167 HB3 -0.88 -0.06 0.04 -0.04 2.02 1.08 1r1iA1 PRO 167 HG2 -0.82 0.08 0.02 -0.04 2.03 1.27 1r1iA1 PRO 167 HG3 -2.29 0.07 -0.02 -0.04 2.03 -0.25 1r1iA1 PRO 167 HD2 -0.10 0.08 -0.13 -0.04 3.68 3.49 1r1iA1 PRO 167 HD3 -0.16 0.42 -0.12 -0.04 3.65 3.75 1r1iA1 VAL 168 H -0.77 0.12 -0.16 -0.55 8.24 6.88 1r1iA1 VAL 168 HA -0.34 0.00 0.12 -0.75 4.13 3.16 1r1iA1 VAL 168 HB -0.49 -0.06 0.10 -0.04 2.12 1.62 1r1iA1 VAL 168 HG13 -1.48 0.02 -0.09 -0.04 0.97 -0.62 1r1iA1 VAL 168 HG23 -0.40 0.01 0.08 -0.04 0.95 0.60 1r1iA1 ALA 169 H -0.38 0.70 -0.59 -0.55 8.40 7.59 1r1iA1 ALA 169 HA -0.12 0.15 0.70 -0.75 4.34 4.32 1r1iA1 ALA 169 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.43 1r1iA1 THR 170 H -0.02 0.66 0.08 -0.55 8.28 8.45 1r1iA1 THR 170 HA 0.13 0.13 0.54 -0.75 4.39 4.43 1r1iA1 THR 170 HB 0.33 -0.03 -0.03 -0.04 4.32 4.55 1r1iA1 THR 170 HG23 0.29 -0.06 -0.37 -0.04 1.22 1.04 1r1iA1 GLU 171 H 0.07 0.20 -0.00 -0.55 8.60 8.33 1r1iA1 GLU 171 HA 0.05 0.01 0.63 -0.75 4.29 4.22 1r1iA1 GLU 171 HB2 0.03 0.01 -0.03 -0.04 2.09 2.06 1r1iA1 GLU 171 HB3 0.04 0.06 0.11 -0.04 1.99 2.15 1r1iA1 GLU 171 HG2 0.08 -0.09 0.15 -0.04 2.34 2.44 1r1iA1 GLU 171 HG3 0.04 0.02 0.03 -0.04 2.34 2.40 1r1iA1 ASN 172 H 0.06 0.17 0.06 -0.55 8.53 8.27 1r1iA1 ASN 172 HA 0.07 -0.01 0.30 -0.75 4.76 4.37 1r1iA1 ASN 172 HB2 0.03 0.20 -0.41 -0.04 2.88 2.65 1r1iA1 ASN 172 HB3 0.02 -0.06 0.11 -0.04 2.79 2.81 1r1iA1 ASN 172 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 1r1iA1 ASN 172 HD22 0.02 0.04 -0.19 -0.04 7.74 7.57 1r1iA1 TRP 173 H 0.27 0.15 -0.09 -0.55 7.97 7.76 1r1iA1 TRP 173 HA 0.12 0.17 0.09 -0.75 4.62 4.25 1r1iA1 TRP 173 HB2 0.02 0.13 0.03 -0.04 3.23 3.37 1r1iA1 TRP 173 HB3 0.01 -0.11 0.11 -0.04 3.23 3.20 1r1iA1 TRP 173 HD1 0.15 0.03 -0.20 -0.04 7.22 7.15 1r1iA1 TRP 173 HE1 -0.01 0.37 -0.07 -0.04 10.20 10.45 1r1iA1 TRP 173 HE3 -0.03 -0.08 -0.11 -0.04 7.59 7.33 1r1iA1 TRP 173 HZ2 0.12 0.25 -0.04 -0.04 7.44 7.74 1r1iA1 TRP 173 HZ3 -0.24 -0.07 -0.20 -0.04 7.13 6.58 1r1iA1 TRP 173 HH2 -0.57 0.04 -0.17 -0.04 7.19 6.44 1r1iA1 GLU 174 H 0.31 0.09 -0.06 -0.55 8.60 8.40 1r1iA1 GLU 174 HA 0.02 -0.00 0.23 -0.75 4.29 3.78 1r1iA1 GLU 174 HB2 0.07 0.02 0.01 -0.04 2.09 2.15 1r1iA1 GLU 174 HB3 0.05 0.09 0.00 -0.04 1.99 2.10 1r1iA1 GLU 174 HG2 0.11 0.08 0.03 -0.04 2.34 2.51 1r1iA1 GLU 174 HG3 0.30 -0.04 0.06 -0.04 2.34 2.62 1r1iA1 GLN 175 H -0.04 0.29 -0.69 -0.55 8.47 7.49 1r1iA1 GLN 175 HA -0.08 0.07 0.30 -0.75 4.36 3.90 1r1iA1 GLN 175 HB2 -0.03 -0.04 0.00 -0.04 2.15 2.04 1r1iA1 GLN 175 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 1r1iA1 GLN 175 HG2 -0.04 0.02 -0.09 -0.04 2.40 2.25 1r1iA1 GLN 175 HG3 -0.08 0.05 -0.24 -0.04 2.39 2.09 1r1iA1 GLN 175 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 1r1iA1 GLN 175 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.60 1r1iA1 LYS 176 H -0.19 0.44 0.17 -0.55 8.42 8.29 1r1iA1 LYS 176 HA -0.28 0.12 0.74 -0.75 4.32 4.14 1r1iA1 LYS 176 HB2 -0.19 0.02 0.13 -0.04 1.87 1.79 1r1iA1 LYS 176 HB3 -0.73 -0.01 -0.03 -0.04 1.79 0.97 1r1iA1 LYS 176 HG2 -0.18 -0.02 0.03 -0.04 1.46 1.25 1r1iA1 LYS 176 HG3 -0.13 -0.05 -0.01 -0.04 1.46 1.23 1r1iA1 LYS 176 HD2 0.00 0.10 0.01 -0.04 1.69 1.76 1r1iA1 LYS 176 HD3 0.06 -0.06 -0.05 -0.04 1.68 1.59 1r1iA1 LYS 176 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 1r1iA1 LYS 176 HE3 0.08 -0.04 0.01 -0.04 2.99 2.99 1r1iA1 TYR 177 H -0.51 0.15 -0.08 -0.55 8.29 7.30 1r1iA1 TYR 177 HA -0.11 0.24 0.95 -0.75 4.56 4.89 1r1iA1 TYR 177 HB2 -1.12 -0.02 -0.02 -0.04 3.06 1.86 1r1iA1 TYR 177 HB3 0.01 -0.04 0.03 -0.04 2.98 2.94 1r1iA1 TYR 177 HD2 -0.23 -0.04 -0.07 -0.04 7.15 6.77 1r1iA1 TYR 177 HE2 0.04 0.07 -0.08 -0.04 6.85 6.85 1r1iA1 GLY 178 H -0.56 0.17 -0.02 -0.55 8.43 7.47 1r1iA1 GLY 178 HA2 -0.12 -0.02 0.06 -0.51 4.01 3.43 1r1iA1 GLY 178 HA3 -0.24 -0.03 0.31 -0.51 4.01 3.55 1r1iA1 ALA 179 H -0.07 0.13 -0.28 -0.55 8.40 7.64 1r1iA1 ALA 179 HA 0.03 0.04 0.57 -0.75 4.34 4.23 1r1iA1 ALA 179 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1r1iA1 SER 180 H 0.06 0.18 -0.13 -0.55 8.46 8.02 1r1iA1 SER 180 HA 0.09 0.02 0.30 -0.75 4.49 4.15 1r1iA1 SER 180 HB2 0.29 -0.04 0.13 -0.04 3.95 4.29 1r1iA1 SER 180 HB3 0.14 -0.05 0.05 -0.04 3.93 4.03 1r1iA1 TRP 181 H 0.32 0.56 0.05 -0.55 7.97 8.35 1r1iA1 TRP 181 HA -0.20 -0.07 0.24 -0.75 4.62 3.84 1r1iA1 TRP 181 HB2 0.07 -0.03 -0.13 -0.04 3.23 3.10 1r1iA1 TRP 181 HB3 0.07 0.11 -0.09 -0.04 3.23 3.27 1r1iA1 TRP 181 HD1 0.16 0.12 -0.07 -0.04 7.22 7.39 1r1iA1 TRP 181 HE1 0.06 0.02 -0.10 -0.04 10.20 10.13 1r1iA1 TRP 181 HE3 0.06 0.22 -0.18 -0.04 7.59 7.65 1r1iA1 TRP 181 HZ2 0.01 0.04 -0.06 -0.04 7.44 7.38 1r1iA1 TRP 181 HZ3 0.04 0.16 -0.15 -0.04 7.13 7.13 1r1iA1 TRP 181 HH2 0.01 0.03 -0.10 -0.04 7.19 7.09 1r1iA1 THR 182 H -0.69 0.07 0.08 -0.55 8.28 7.20 1r1iA1 THR 182 HA -1.09 0.17 -0.22 -0.75 4.39 2.50 1r1iA1 THR 182 HB -0.22 0.34 0.36 -0.04 4.32 4.76 1r1iA1 THR 182 HG23 -0.23 -0.09 0.07 -0.04 1.22 0.94 1r1iA1 ALA 183 H -2.50 0.25 -0.02 -0.55 8.40 5.58 1r1iA1 ALA 183 HA -0.40 0.08 0.40 -0.75 4.34 3.66 1r1iA1 ALA 183 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1r1iA1 GLU 184 H -0.32 0.00 -0.33 -0.55 8.60 7.41 1r1iA1 GLU 184 HA -0.06 0.09 -0.03 -0.75 4.29 3.54 1r1iA1 GLU 184 HB2 -0.08 0.10 -0.11 -0.04 2.09 1.96 1r1iA1 GLU 184 HB3 -0.26 -0.04 0.05 -0.04 1.99 1.69 1r1iA1 GLU 184 HG2 -0.28 0.00 0.08 -0.04 2.34 2.10 1r1iA1 GLU 184 HG3 -0.20 0.11 0.04 -0.04 2.34 2.26 1r1iA1 LYS 185 H -0.26 0.06 -0.05 -0.55 8.42 7.61 1r1iA1 LYS 185 HA 0.01 0.18 0.41 -0.75 4.32 4.17 1r1iA1 LYS 185 HB2 0.15 0.10 0.02 -0.04 1.87 2.09 1r1iA1 LYS 185 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.77 1r1iA1 LYS 185 HG2 -0.51 0.08 0.26 -0.04 1.46 1.25 1r1iA1 LYS 185 HG3 -0.46 0.07 -0.07 -0.04 1.46 0.97 1r1iA1 LYS 185 HD2 0.02 0.07 -0.04 -0.04 1.69 1.70 1r1iA1 LYS 185 HD3 -0.18 0.00 0.01 -0.04 1.68 1.47 1r1iA1 LYS 185 HE2 -0.14 -0.02 -0.76 -0.04 2.99 2.03 1r1iA1 LYS 185 HE3 0.08 0.03 -0.19 -0.04 2.99 2.86 1r1iA1 ALA 186 H -0.58 0.78 0.03 -0.55 8.40 8.08 1r1iA1 ALA 186 HA -0.29 0.08 0.26 -0.75 4.34 3.64 1r1iA1 ALA 186 HB3 -0.54 -0.05 -0.04 -0.04 1.41 0.74 1r1iA1 ILE 187 H -0.16 0.29 0.07 -0.55 8.25 7.90 1r1iA1 ILE 187 HA 0.04 -0.03 0.41 -0.75 4.18 3.84 1r1iA1 ILE 187 HB -0.10 0.25 0.11 -0.04 1.89 2.11 1r1iA1 ILE 187 HG12 -0.03 0.12 0.04 -0.04 1.49 1.58 1r1iA1 ILE 187 HG13 0.00 -0.10 0.04 -0.04 1.21 1.11 1r1iA1 ILE 187 HG23 0.08 0.00 -0.09 -0.04 0.93 0.87 1r1iA1 ILE 187 HD13 -0.18 -0.05 0.01 -0.04 0.88 0.62 1r1iA1 ALA 188 H 0.06 0.22 -0.67 -0.55 8.40 7.47 1r1iA1 ALA 188 HA 0.16 -0.05 0.39 -0.75 4.34 4.08 1r1iA1 ALA 188 HB3 0.12 -0.09 0.12 -0.04 1.41 1.53 1r1iA1 GLN 189 H 0.11 0.96 0.05 -0.55 8.47 9.05 1r1iA1 GLN 189 HA 0.06 0.01 0.57 -0.75 4.36 4.26 1r1iA1 GLN 189 HB2 0.31 0.16 0.25 -0.04 2.15 2.82 1r1iA1 GLN 189 HB3 0.23 -0.08 -0.03 -0.04 2.02 2.09 1r1iA1 GLN 189 HG2 0.17 -0.03 0.06 -0.04 2.40 2.56 1r1iA1 GLN 189 HG3 0.18 0.08 0.06 -0.04 2.39 2.67 1r1iA1 GLN 189 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 1r1iA1 GLN 189 HE22 0.09 0.16 0.01 -0.04 7.69 7.91 1r1iA1 LEU 190 H 0.12 0.39 0.06 -0.55 8.37 8.39 1r1iA1 LEU 190 HA 0.03 -0.07 0.49 -0.75 4.35 4.04 1r1iA1 LEU 190 HB2 0.05 0.15 0.17 -0.04 1.64 1.97 1r1iA1 LEU 190 HB3 -0.03 0.14 -0.05 -0.04 1.64 1.65 1r1iA1 LEU 190 HG 0.09 0.06 0.01 -0.04 1.64 1.77 1r1iA1 LEU 190 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 1r1iA1 LEU 190 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.64 1r1iA1 ASN 191 H 0.05 0.50 -0.08 -0.55 8.53 8.45 1r1iA1 ASN 191 HA 0.01 0.04 0.32 -0.75 4.76 4.37 1r1iA1 ASN 191 HB2 0.09 -0.02 0.15 -0.04 2.88 3.06 1r1iA1 ASN 191 HB3 0.04 0.12 0.16 -0.04 2.79 3.07 1r1iA1 ASN 191 HD21 0.08 0.45 0.17 -0.04 7.03 7.70 1r1iA1 ASN 191 HD22 0.12 -0.13 0.09 -0.04 7.74 7.78 1r1iA1 SER 192 H -0.01 0.46 -0.16 -0.55 8.46 8.20 1r1iA1 SER 192 HA -0.05 0.01 0.07 -0.75 4.49 3.77 1r1iA1 SER 192 HB2 -0.03 0.05 0.21 -0.04 3.95 4.13 1r1iA1 SER 192 HB3 -0.05 -0.03 0.23 -0.04 3.93 4.04 1r1iA1 LYS 193 H -0.16 0.58 0.19 -0.55 8.42 8.47 1r1iA1 LYS 193 HA -0.26 0.10 0.72 -0.75 4.32 4.13 1r1iA1 LYS 193 HB2 -0.39 -0.01 0.16 -0.04 1.87 1.58 1r1iA1 LYS 193 HB3 -1.61 -0.02 0.07 -0.04 1.79 0.18 1r1iA1 LYS 193 HG2 -0.94 -0.04 -0.02 -0.04 1.46 0.42 1r1iA1 LYS 193 HG3 -0.36 0.03 0.12 -0.04 1.46 1.21 1r1iA1 LYS 193 HD2 -0.16 0.02 0.04 -0.04 1.69 1.55 1r1iA1 LYS 193 HD3 -0.18 -0.02 0.02 -0.04 1.68 1.46 1r1iA1 LYS 193 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 1r1iA1 LYS 193 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1r1iA1 TYR 194 H -0.14 0.23 -0.06 -0.55 8.29 7.78 1r1iA1 TYR 194 HA -0.08 0.12 0.32 -0.75 4.56 4.17 1r1iA1 TYR 194 HB2 -0.58 0.07 0.09 -0.04 3.06 2.60 1r1iA1 TYR 194 HB3 -0.76 -0.05 0.05 -0.04 2.98 2.18 1r1iA1 TYR 194 HD2 -0.04 0.05 -0.09 -0.04 7.15 7.04 1r1iA1 TYR 194 HE2 0.10 -0.01 -0.11 -0.04 6.85 6.78 1r1iA1 GLY 195 H -0.05 0.26 -0.08 -0.55 8.43 8.01 1r1iA1 GLY 195 HA2 -0.02 0.28 0.45 -0.51 4.01 4.21 1r1iA1 GLY 195 HA3 -0.02 -0.08 0.03 -0.51 4.01 3.44 1r1iA1 LYS 196 H -0.14 0.03 -1.06 -0.55 8.42 6.70 1r1iA1 LYS 196 HA -0.03 0.10 0.73 -0.75 4.32 4.36 1r1iA1 LYS 196 HB2 -0.15 0.07 -0.00 -0.04 1.87 1.75 1r1iA1 LYS 196 HB3 -0.30 -0.08 -0.08 -0.04 1.79 1.29 1r1iA1 LYS 196 HG2 -0.04 -0.08 -0.26 -0.04 1.46 1.04 1r1iA1 LYS 196 HG3 -0.04 -0.05 -0.57 -0.04 1.46 0.75 1r1iA1 LYS 196 HD2 -0.01 -0.01 -0.22 -0.04 1.69 1.40 1r1iA1 LYS 196 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1r1iA1 LYS 196 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1r1iA1 LYS 196 HE3 0.12 -0.04 -0.01 -0.04 2.99 3.03 1r1iA1 LYS 197 H -0.01 0.20 -0.04 -0.55 8.42 8.03 1r1iA1 LYS 197 HA 0.04 0.18 0.76 -0.75 4.32 4.55 1r1iA1 LYS 197 HB2 0.04 -0.07 -0.06 -0.04 1.87 1.73 1r1iA1 LYS 197 HB3 0.08 -0.01 -0.06 -0.04 1.79 1.76 1r1iA1 LYS 197 HG2 0.00 -0.02 -0.45 -0.04 1.46 0.96 1r1iA1 LYS 197 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1r1iA1 LYS 197 HD2 0.09 -0.09 -0.15 -0.04 1.69 1.50 1r1iA1 LYS 197 HD3 0.04 0.08 -0.15 -0.04 1.68 1.61 1r1iA1 LYS 197 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1r1iA1 LYS 197 HE3 -0.03 0.06 -0.03 -0.04 2.99 2.95 1r1iA1 VAL 198 H 0.05 0.31 0.09 -0.55 8.24 8.14 1r1iA1 VAL 198 HA 0.03 0.23 0.82 -0.75 4.13 4.45 1r1iA1 VAL 198 HB 0.03 0.02 -0.05 -0.04 2.12 2.09 1r1iA1 VAL 198 HG13 0.01 0.07 -0.43 -0.04 0.97 0.58 1r1iA1 VAL 198 HG23 0.05 -0.03 -0.20 -0.04 0.95 0.73 1r1iA1 LEU 199 H 0.04 0.20 0.02 -0.55 8.37 8.09 1r1iA1 LEU 199 HA 0.08 0.04 0.37 -0.75 4.35 4.09 1r1iA1 LEU 199 HB2 -0.01 0.17 -0.11 -0.04 1.64 1.65 1r1iA1 LEU 199 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.52 1r1iA1 LEU 199 HG 0.03 -0.03 -0.11 -0.04 1.64 1.49 1r1iA1 LEU 199 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1r1iA1 LEU 199 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 1r1iA1 ILE 200 H 0.03 0.62 0.08 -0.55 8.25 8.42 1r1iA1 ILE 200 HA 0.21 0.21 0.86 -0.75 4.18 4.71 1r1iA1 ILE 200 HB -0.15 -0.02 0.07 -0.04 1.89 1.75 1r1iA1 ILE 200 HG12 -0.44 -0.05 -0.14 -0.04 1.49 0.82 1r1iA1 ILE 200 HG13 0.03 0.13 -0.20 -0.04 1.21 1.13 1r1iA1 ILE 200 HG23 0.37 -0.00 -0.26 -0.04 0.93 0.99 1r1iA1 ILE 200 HD13 -0.28 -0.10 -0.29 -0.04 0.88 0.17 1r1iA1 ASN 201 H 0.15 0.46 -0.09 -0.55 8.53 8.50 1r1iA1 ASN 201 HA 0.16 0.05 0.29 -0.75 4.76 4.50 1r1iA1 ASN 201 HB2 0.07 -0.04 -0.35 -0.04 2.88 2.52 1r1iA1 ASN 201 HB3 0.13 0.05 -0.27 -0.04 2.79 2.65 1r1iA1 ASN 201 HD21 -0.07 -0.01 -0.15 -0.04 7.03 6.76 1r1iA1 ASN 201 HD22 0.03 0.14 -0.14 -0.04 7.74 7.73 1r1iA1 LEU 202 H 0.21 0.28 0.17 -0.55 8.37 8.49 1r1iA1 LEU 202 HA 0.15 0.31 1.12 -0.75 4.35 5.18 1r1iA1 LEU 202 HB2 0.27 -0.07 -0.02 -0.04 1.64 1.77 1r1iA1 LEU 202 HB3 0.27 0.01 0.04 -0.04 1.64 1.92 1r1iA1 LEU 202 HG -0.19 -0.02 -0.06 -0.04 1.64 1.32 1r1iA1 LEU 202 HD13 -0.02 0.04 -0.54 -0.04 0.93 0.37 1r1iA1 LEU 202 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1r1iA1 PHE 203 H -0.17 0.47 0.27 -0.55 8.34 8.36 1r1iA1 PHE 203 HA -0.02 0.24 0.86 -0.75 4.62 4.95 1r1iA1 PHE 203 HB2 -0.06 0.02 0.10 -0.04 3.15 3.18 1r1iA1 PHE 203 HB3 -0.02 0.03 -0.20 -0.04 3.06 2.83 1r1iA1 PHE 203 HD2 -0.07 0.06 -0.37 -0.04 7.28 6.86 1r1iA1 PHE 203 HE2 -0.26 -0.02 -0.21 -0.04 7.38 6.85 1r1iA1 PHE 203 HZ -0.07 -0.01 -0.14 -0.04 7.32 7.06 1r1iA1 VAL 204 H 0.15 0.24 0.13 -0.55 8.24 8.21 1r1iA1 VAL 204 HA -0.02 0.21 0.74 -0.75 4.13 4.31 1r1iA1 VAL 204 HB -0.05 0.03 0.04 -0.04 2.12 2.11 1r1iA1 VAL 204 HG13 -0.17 -0.02 -0.29 -0.04 0.97 0.45 1r1iA1 VAL 204 HG23 -0.05 -0.02 -0.12 -0.04 0.95 0.72 1r1iA1 GLY 205 H 0.15 0.63 0.26 -0.55 8.43 8.94 1r1iA1 GLY 205 HA2 0.05 0.17 0.84 -0.51 4.01 4.56 1r1iA1 GLY 205 HA3 0.08 0.01 0.19 -0.51 4.01 3.79 1r1iA1 THR 206 H 0.20 0.10 0.08 -0.55 8.28 8.12 1r1iA1 THR 206 HA 0.29 0.12 0.56 -0.75 4.39 4.61 1r1iA1 THR 206 HB 0.12 -0.08 0.10 -0.04 4.32 4.43 1r1iA1 THR 206 HG23 0.06 0.01 -0.26 -0.04 1.22 0.99 1r1iA1 ASP 207 H 0.12 0.95 0.42 -0.55 8.40 9.35 1r1iA1 ASP 207 HA 0.20 0.00 0.50 -0.75 4.63 4.58 1r1iA1 ASP 207 HB2 0.06 0.03 -0.12 -0.04 2.71 2.64 1r1iA1 ASP 207 HB3 0.07 0.31 0.16 -0.04 2.70 3.20 1r1iA1 ASP 208 H 0.38 0.12 0.12 -0.55 8.40 8.47 1r1iA1 ASP 208 HA 0.30 0.19 0.10 -0.75 4.63 4.46 1r1iA1 ASP 208 HB2 0.57 -0.05 0.08 -0.04 2.71 3.26 1r1iA1 ASP 208 HB3 0.28 0.04 0.06 -0.04 2.70 3.04 1r1iA1 LYS 209 H 0.22 0.00 -0.19 -0.55 8.42 7.90 1r1iA1 LYS 209 HA -0.05 0.14 0.83 -0.75 4.32 4.49 1r1iA1 LYS 209 HB2 0.09 -0.02 -0.02 -0.04 1.87 1.87 1r1iA1 LYS 209 HB3 -0.03 0.02 0.03 -0.04 1.79 1.78 1r1iA1 LYS 209 HG2 0.10 -0.04 -0.01 -0.04 1.46 1.48 1r1iA1 LYS 209 HG3 -0.33 0.06 0.02 -0.04 1.46 1.17 1r1iA1 LYS 209 HD2 -0.14 -0.52 -0.91 -0.04 1.69 0.08 1r1iA1 LYS 209 HD3 -1.97 0.02 -0.10 -0.04 1.68 -0.41 1r1iA1 LYS 209 HE2 -0.24 0.07 0.07 -0.04 2.99 2.85 1r1iA1 LYS 209 HE3 -0.47 0.02 -0.04 -0.04 2.99 2.46 1r1iA1 ASN 210 H 0.09 0.17 -0.39 -0.55 8.53 7.86 1r1iA1 ASN 210 HA 0.03 0.13 0.77 -0.75 4.76 4.94 1r1iA1 ASN 210 HB2 0.03 0.01 -0.24 -0.04 2.88 2.63 1r1iA1 ASN 210 HB3 0.03 0.00 0.13 -0.04 2.79 2.91 1r1iA1 ASN 210 HD21 0.00 0.01 -0.02 -0.04 7.03 6.97 1r1iA1 ASN 210 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.66 1r1iA1 SER 211 H 0.02 0.21 -0.02 -0.55 8.46 8.12 1r1iA1 SER 211 HA 0.01 0.19 0.14 -0.75 4.49 4.07 1r1iA1 SER 211 HB2 0.01 -0.05 0.08 -0.04 3.95 3.94 1r1iA1 SER 211 HB3 0.05 -0.09 -0.14 -0.04 3.93 3.70 1r1iA1 VAL 212 H -0.03 0.00 -0.32 -0.55 8.24 7.35 1r1iA1 VAL 212 HA -0.08 0.24 0.67 -0.75 4.13 4.20 1r1iA1 VAL 212 HB -0.05 0.02 0.15 -0.04 2.12 2.19 1r1iA1 VAL 212 HG13 -0.03 0.00 -0.03 -0.04 0.97 0.88 1r1iA1 VAL 212 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.67 1r1iA1 ASN 213 H -0.04 0.52 0.22 -0.55 8.53 8.68 1r1iA1 ASN 213 HA -0.09 0.24 0.80 -0.75 4.76 4.95 1r1iA1 ASN 213 HB2 -0.00 0.03 0.18 -0.04 2.88 3.04 1r1iA1 ASN 213 HB3 -0.00 0.11 0.05 -0.04 2.79 2.91 1r1iA1 ASN 213 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 1r1iA1 ASN 213 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.64 1r1iA1 HIS 214 H 0.02 0.34 0.31 -0.55 8.41 8.54 1r1iA1 HIS 214 HA 0.04 0.08 0.78 -0.75 4.63 4.77 1r1iA1 HIS 214 HB2 -0.00 0.35 0.14 -0.04 3.26 3.71 1r1iA1 HIS 214 HB3 0.01 -0.10 -0.13 -0.04 3.20 2.94 1r1iA1 HIS 214 HD2 -0.01 0.15 -0.14 -0.04 6.97 6.93 1r1iA1 HIS 214 HE1 0.00 -0.08 -0.13 -0.04 7.75 7.50 1r1iA1 VAL 215 H 0.18 0.67 0.35 -0.55 8.24 8.88 1r1iA1 VAL 215 HA -0.01 0.16 0.37 -0.75 4.13 3.90 1r1iA1 VAL 215 HB -0.27 0.02 -0.07 -0.04 2.12 1.76 1r1iA1 VAL 215 HG13 -0.08 0.01 0.12 -0.04 0.97 0.98 1r1iA1 VAL 215 HG23 -0.01 0.03 -0.34 -0.04 0.95 0.59 1r1iA1 ILE 216 H -0.15 0.17 0.23 -0.55 8.25 7.96 1r1iA1 ILE 216 HA -0.11 0.36 0.89 -0.75 4.18 4.57 1r1iA1 ILE 216 HB -0.13 -0.02 0.23 -0.04 1.89 1.93 1r1iA1 ILE 216 HG12 -0.08 0.15 0.00 -0.04 1.49 1.52 1r1iA1 ILE 216 HG13 -0.07 -0.09 -0.03 -0.04 1.21 0.97 1r1iA1 ILE 216 HG23 -0.12 0.00 -0.17 -0.04 0.93 0.61 1r1iA1 ILE 216 HD13 -0.07 -0.01 -0.00 -0.04 0.88 0.75 1r1iA1 HIS 217 H -0.37 0.44 0.26 -0.55 8.41 8.19 1r1iA1 HIS 217 HA -0.47 0.35 1.03 -0.75 4.63 4.78 1r1iA1 HIS 217 HB2 -2.27 -0.08 -0.04 -0.04 3.26 0.83 1r1iA1 HIS 217 HB3 -0.80 0.06 -0.02 -0.04 3.20 2.39 1r1iA1 HIS 217 HD2 -0.80 0.00 -0.13 -0.04 6.97 6.00 1r1iA1 HIS 217 HE1 -0.06 0.15 -0.20 -0.04 7.75 7.60 1r1iA1 ILE 218 H -0.20 0.41 0.26 -0.55 8.25 8.18 1r1iA1 ILE 218 HA 0.11 0.37 0.93 -0.75 4.18 4.83 1r1iA1 ILE 218 HB -0.07 -0.09 0.05 -0.04 1.89 1.74 1r1iA1 ILE 218 HG12 0.03 -0.05 -0.25 -0.04 1.49 1.17 1r1iA1 ILE 218 HG13 0.34 -0.05 -0.13 -0.04 1.21 1.33 1r1iA1 ILE 218 HG23 0.20 -0.01 -0.25 -0.04 0.93 0.84 1r1iA1 ILE 218 HD13 0.25 0.11 -0.01 -0.04 0.88 1.19 1r1iA1 ASP 219 H 0.20 0.88 0.28 -0.55 8.40 9.21 1r1iA1 ASP 219 HA 0.16 -0.06 0.74 -0.75 4.63 4.71 1r1iA1 ASP 219 HB2 0.44 -0.05 -0.29 -0.04 2.71 2.77 1r1iA1 ASP 219 HB3 0.20 0.14 -0.11 -0.04 2.70 2.89 1r1iA1 GLN 220 H -0.05 0.08 0.07 -0.55 8.47 8.03 1r1iA1 GLN 220 HA -0.58 0.13 0.68 -0.75 4.36 3.84 1r1iA1 GLN 220 HB2 -0.95 0.16 0.05 -0.04 2.15 1.38 1r1iA1 GLN 220 HB3 -0.76 -0.08 0.12 -0.04 2.02 1.26 1r1iA1 GLN 220 HG2 -0.12 -0.12 0.03 -0.04 2.40 2.15 1r1iA1 GLN 220 HG3 -0.19 0.13 -0.29 -0.04 2.39 1.99 1r1iA1 GLN 220 HE21 -0.05 0.25 0.03 -0.04 6.97 7.16 1r1iA1 GLN 220 HE22 -0.07 -0.01 -0.06 -0.04 7.69 7.50 1r1iA1 PRO 221 HA -0.03 0.02 0.37 -0.51 4.44 4.29 1r1iA1 PRO 221 HB2 -0.02 0.34 -0.04 -0.04 2.28 2.52 1r1iA1 PRO 221 HB3 0.01 -0.18 -0.17 -0.04 2.02 1.64 1r1iA1 PRO 221 HG2 -0.11 0.05 0.03 -0.04 2.03 1.95 1r1iA1 PRO 221 HG3 0.07 -0.03 0.07 -0.04 2.03 2.09 1r1iA1 PRO 221 HD2 -1.06 0.06 0.18 -0.04 3.68 2.82 1r1iA1 PRO 221 HD3 -0.14 0.33 0.14 -0.04 3.65 3.95 1r1iA1 ARG 222 H -0.03 0.08 0.08 -0.55 8.46 8.04 1r1iA1 ARG 222 HA -0.03 0.07 0.58 -0.75 4.34 4.21 1r1iA1 ARG 222 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.90 1r1iA1 ARG 222 HB3 -0.00 0.08 0.05 -0.04 1.80 1.89 1r1iA1 ARG 222 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 1r1iA1 ARG 222 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 1r1iA1 ARG 222 HD2 -0.00 0.02 0.08 -0.04 3.22 3.27 1r1iA1 ARG 222 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1r1iA1 LEU 223 H 0.02 0.23 0.06 -0.55 8.37 8.13 1r1iA1 LEU 223 HA 0.04 0.19 0.86 -0.75 4.35 4.69 1r1iA1 LEU 223 HB2 0.19 -0.03 -0.15 -0.04 1.64 1.61 1r1iA1 LEU 223 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 1r1iA1 LEU 223 HG 0.03 0.00 -0.12 -0.04 1.64 1.50 1r1iA1 LEU 223 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 1r1iA1 LEU 223 HD23 -0.06 -0.11 -0.79 -0.04 0.89 -0.11 1r1iA1 GLY 224 H 0.25 0.05 0.07 -0.55 8.43 8.26 1r1iA1 GLY 224 HA2 0.10 0.10 0.31 -0.51 4.01 4.00 1r1iA1 GLY 224 HA3 0.24 -0.05 0.29 -0.51 4.01 3.98 1r1iA1 LEU 225 H 0.14 -0.06 -0.13 -0.55 8.37 7.78 1r1iA1 LEU 225 HA -0.30 0.16 0.53 -0.75 4.35 3.98 1r1iA1 LEU 225 HB2 -0.52 0.00 -0.06 -0.04 1.64 1.03 1r1iA1 LEU 225 HB3 -0.76 0.00 0.10 -0.04 1.64 0.94 1r1iA1 LEU 225 HG -0.72 -0.10 -0.05 -0.04 1.64 0.72 1r1iA1 LEU 225 HD13 -1.23 -0.00 -0.12 -0.04 0.93 -0.47 1r1iA1 LEU 225 HD23 -0.26 0.02 -0.11 -0.04 0.89 0.50 1r1iA1 PRO 226 HA -0.10 0.14 0.38 -0.51 4.44 4.35 1r1iA1 PRO 226 HB2 -0.21 -0.04 0.06 -0.04 2.28 2.05 1r1iA1 PRO 226 HB3 -0.13 0.05 0.06 -0.04 2.02 1.96 1r1iA1 PRO 226 HG2 -0.80 0.04 0.09 -0.04 2.03 1.32 1r1iA1 PRO 226 HG3 -0.45 0.08 0.07 -0.04 2.03 1.69 1r1iA1 PRO 226 HD2 -1.81 0.02 0.17 -0.04 3.68 2.02 1r1iA1 PRO 226 HD3 -0.72 0.13 0.20 -0.04 3.65 3.22 1r1iA1 SER 227 H -0.06 0.08 -0.03 -0.55 8.46 7.91 1r1iA1 SER 227 HA 0.06 0.29 0.47 -0.75 4.49 4.56 1r1iA1 SER 227 HB2 0.06 -0.02 0.16 -0.04 3.95 4.11 1r1iA1 SER 227 HB3 0.06 0.22 -0.21 -0.04 3.93 3.96 1r1iA1 ARG 228 H 0.08 0.27 0.08 -0.55 8.46 8.33 1r1iA1 ARG 228 HA 0.28 0.08 0.33 -0.75 4.34 4.27 1r1iA1 ARG 228 HB2 0.05 0.05 -0.10 -0.04 1.90 1.86 1r1iA1 ARG 228 HB3 0.03 0.13 0.05 -0.04 1.80 1.97 1r1iA1 ARG 228 HG2 0.03 0.06 0.02 -0.04 1.67 1.74 1r1iA1 ARG 228 HG3 0.04 -0.17 0.05 -0.04 1.67 1.54 1r1iA1 ARG 228 HD2 0.02 -0.07 -0.13 -0.04 3.22 2.99 1r1iA1 ARG 228 HD3 0.02 -0.07 -0.12 -0.04 3.22 3.02 1r1iA1 ASP 229 H 0.04 0.11 -0.30 -0.55 8.40 7.70 1r1iA1 ASP 229 HA -0.09 0.10 0.38 -0.75 4.63 4.25 1r1iA1 ASP 229 HB2 -0.11 0.01 -0.02 -0.04 2.71 2.55 1r1iA1 ASP 229 HB3 -0.25 0.02 -0.00 -0.04 2.70 2.42 1r1iA1 TYR 230 H 0.09 0.37 -0.38 -0.55 8.29 7.82 1r1iA1 TYR 230 HA -0.70 -0.01 0.18 -0.75 4.56 3.28 1r1iA1 TYR 230 HB2 -0.32 0.21 0.10 -0.04 3.06 3.01 1r1iA1 TYR 230 HB3 -0.42 0.00 -0.05 -0.04 2.98 2.47 1r1iA1 TYR 230 HD2 -0.09 -0.04 -0.01 -0.04 7.15 6.96 1r1iA1 TYR 230 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1r1iA1 TYR 231 H 0.19 0.41 -0.51 -0.55 8.29 7.83 1r1iA1 TYR 231 HA 0.09 -0.00 -0.07 -0.75 4.56 3.83 1r1iA1 TYR 231 HB2 0.03 0.18 0.02 -0.04 3.06 3.25 1r1iA1 TYR 231 HB3 0.06 -0.02 0.08 -0.04 2.98 3.06 1r1iA1 TYR 231 HD2 0.09 0.06 -0.02 -0.04 7.15 7.23 1r1iA1 TYR 231 HE2 0.14 0.03 -0.15 -0.04 6.85 6.83 1r1iA1 GLU 232 H -0.04 0.37 -0.64 -0.55 8.60 7.74 1r1iA1 GLU 232 HA 0.04 0.02 0.56 -0.75 4.29 4.16 1r1iA1 GLU 232 HB2 -0.20 0.38 0.15 -0.04 2.09 2.38 1r1iA1 GLU 232 HB3 0.05 -0.20 -0.03 -0.04 1.99 1.77 1r1iA1 GLU 232 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 1r1iA1 GLU 232 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 1r1iA1 CYS 233 H 0.00 0.30 0.13 -0.55 8.50 8.38 1r1iA1 CYS 233 HA 0.09 0.07 0.21 -0.75 4.58 4.19 1r1iA1 CYS 233 HB2 0.08 0.41 -0.41 -0.04 2.97 3.02 1r1iA1 CYS 233 HB3 0.08 -0.11 0.17 -0.04 2.97 3.07 1r1iA1 THR 234 H 0.16 0.13 -0.16 -0.55 8.28 7.87 1r1iA1 THR 234 HA 0.05 0.12 0.25 -0.75 4.39 4.05 1r1iA1 THR 234 HB 0.03 -0.02 0.16 -0.04 4.32 4.45 1r1iA1 THR 234 HG23 0.05 0.08 -0.42 -0.04 1.22 0.89 1r1iA1 GLY 235 H -0.00 0.18 0.14 -0.55 8.43 8.20 1r1iA1 GLY 235 HA2 -0.06 0.09 0.37 -0.51 4.01 3.90 1r1iA1 GLY 235 HA3 -0.08 0.12 0.67 -0.51 4.01 4.20 1r1iA1 ILE 236 H -0.32 0.25 0.19 -0.55 8.25 7.82 1r1iA1 ILE 236 HA -0.23 0.04 0.18 -0.75 4.18 3.42 1r1iA1 ILE 236 HB -0.40 0.05 0.15 -0.04 1.89 1.65 1r1iA1 ILE 236 HG12 -0.53 -0.00 0.09 -0.04 1.49 1.01 1r1iA1 ILE 236 HG13 -1.60 0.02 -0.17 -0.04 1.21 -0.59 1r1iA1 ILE 236 HG23 -0.20 0.01 0.07 -0.04 0.93 0.76 1r1iA1 ILE 236 HD13 -0.50 0.03 -0.03 -0.04 0.88 0.33 1r1iA1 TYR 237 H -0.28 0.23 -0.96 -0.55 8.29 6.72 1r1iA1 TYR 237 HA -0.26 0.24 0.83 -0.75 4.56 4.62 1r1iA1 TYR 237 HB2 -0.17 -0.03 0.06 -0.04 3.06 2.88 1r1iA1 TYR 237 HB3 -0.55 -0.02 0.16 -0.04 2.98 2.53 1r1iA1 TYR 237 HD2 -0.74 0.05 -0.03 -0.04 7.15 6.39 1r1iA1 TYR 237 HE2 -0.18 0.04 -0.08 -0.04 6.85 6.59 1r1iA1 LYS 238 H -0.04 0.84 -0.12 -0.55 8.42 8.54 1r1iA1 LYS 238 HA 0.06 0.20 0.06 -0.75 4.32 3.88 1r1iA1 LYS 238 HB2 0.00 -0.07 0.13 -0.04 1.87 1.90 1r1iA1 LYS 238 HB3 -0.00 -0.07 0.15 -0.04 1.79 1.82 1r1iA1 LYS 238 HG2 0.02 -0.03 -0.12 -0.04 1.46 1.29 1r1iA1 LYS 238 HG3 0.04 0.07 -0.01 -0.04 1.46 1.52 1r1iA1 LYS 238 HD2 0.01 -0.07 0.07 -0.04 1.69 1.66 1r1iA1 LYS 238 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1r1iA1 LYS 238 HE2 0.03 0.10 0.06 -0.04 2.99 3.14 1r1iA1 LYS 238 HE3 0.02 -0.01 0.05 -0.04 2.99 3.00 1r1iA1 GLU 239 H 0.01 0.17 -0.09 -0.55 8.60 8.14 1r1iA1 GLU 239 HA 0.06 0.04 0.31 -0.75 4.29 3.94 1r1iA1 GLU 239 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 1r1iA1 GLU 239 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1r1iA1 GLU 239 HG2 0.02 0.07 -0.03 -0.04 2.34 2.36 1r1iA1 GLU 239 HG3 0.06 0.02 -0.24 -0.04 2.34 2.14 1r1iA1 ALA 240 H 0.09 0.17 -0.32 -0.55 8.40 7.80 1r1iA1 ALA 240 HA 0.15 0.01 0.12 -0.75 4.34 3.87 1r1iA1 ALA 240 HB3 0.32 0.07 0.01 -0.04 1.41 1.76 1r1iA1 CYS 241 H 0.16 0.48 -0.54 -0.55 8.50 8.06 1r1iA1 CYS 241 HA 0.23 -0.03 0.37 -0.75 4.58 4.40 1r1iA1 CYS 241 HB2 0.12 0.26 0.20 -0.04 2.97 3.51 1r1iA1 CYS 241 HB3 0.12 -0.05 0.02 -0.04 2.97 3.02 1r1iA1 THR 242 H 0.12 0.55 0.06 -0.55 8.28 8.46 1r1iA1 THR 242 HA 0.08 0.02 0.34 -0.75 4.39 4.08 1r1iA1 THR 242 HB 0.08 0.02 0.14 -0.04 4.32 4.52 1r1iA1 THR 242 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.19 1r1iA1 ALA 243 H 0.18 0.74 -0.16 -0.55 8.40 8.61 1r1iA1 ALA 243 HA 0.15 -0.03 0.20 -0.75 4.34 3.91 1r1iA1 ALA 243 HB3 0.24 -0.00 -0.12 -0.04 1.41 1.48 1r1iA1 TYR 244 H 0.38 0.47 -0.36 -0.55 8.29 8.22 1r1iA1 TYR 244 HA -0.20 0.05 0.46 -0.75 4.56 4.11 1r1iA1 TYR 244 HB2 0.47 0.10 0.08 -0.04 3.06 3.67 1r1iA1 TYR 244 HB3 0.16 0.11 0.16 -0.04 2.98 3.37 1r1iA1 TYR 244 HD2 -0.13 0.02 -0.01 -0.04 7.15 6.99 1r1iA1 TYR 244 HE2 0.41 0.02 -0.04 -0.04 6.85 7.21 1r1iA1 VAL 245 H 0.06 0.47 -0.03 -0.55 8.24 8.19 1r1iA1 VAL 245 HA -0.43 0.08 0.61 -0.75 4.13 3.63 1r1iA1 VAL 245 HB -0.06 0.08 0.01 -0.04 2.12 2.12 1r1iA1 VAL 245 HG13 -0.19 0.00 -0.15 -0.04 0.97 0.59 1r1iA1 VAL 245 HG23 -0.05 0.06 0.05 -0.04 0.95 0.97 1r1iA1 ASP 246 H 0.04 0.43 -0.22 -0.55 8.40 8.10 1r1iA1 ASP 246 HA -0.02 0.02 0.48 -0.75 4.63 4.36 1r1iA1 ASP 246 HB2 0.09 0.09 0.11 -0.04 2.71 2.96 1r1iA1 ASP 246 HB3 0.07 -0.03 -0.05 -0.04 2.70 2.66 1r1iA1 PHE 247 H 0.14 0.36 -0.45 -0.55 8.34 7.84 1r1iA1 PHE 247 HA 0.01 0.08 0.45 -0.75 4.62 4.41 1r1iA1 PHE 247 HB2 0.02 0.13 0.19 -0.04 3.15 3.46 1r1iA1 PHE 247 HB3 -0.13 0.19 0.22 -0.04 3.06 3.30 1r1iA1 PHE 247 HD2 -0.11 -0.01 0.02 -0.04 7.28 7.14 1r1iA1 PHE 247 HE2 0.16 0.01 -0.13 -0.04 7.38 7.38 1r1iA1 PHE 247 HZ 0.16 0.07 -0.10 -0.04 7.32 7.41 1r1iA1 MET 248 H -0.55 0.60 0.03 -0.55 8.47 7.99 1r1iA1 MET 248 HA -1.66 0.03 0.34 -0.75 4.52 2.47 1r1iA1 MET 248 HB2 -0.64 0.10 0.11 -0.04 2.15 1.68 1r1iA1 MET 248 HB3 -0.79 -0.09 0.02 -0.04 2.03 1.13 1r1iA1 MET 248 HG2 -2.91 -0.01 0.04 -0.04 2.63 -0.29 1r1iA1 MET 248 HG3 -1.76 0.16 0.11 -0.04 2.56 1.02 1r1iA1 MET 248 HE3 -0.78 -0.02 -0.14 -0.04 2.10 1.12 1r1iA1 ILE 249 H -0.19 0.25 -1.12 -0.55 8.25 6.64 1r1iA1 ILE 249 HA -0.15 -0.04 0.20 -0.75 4.18 3.44 1r1iA1 ILE 249 HB -0.05 0.26 0.23 -0.04 1.89 2.29 1r1iA1 ILE 249 HG12 -0.16 -0.14 -0.18 -0.04 1.49 0.97 1r1iA1 ILE 249 HG13 -0.16 0.67 0.08 -0.04 1.21 1.76 1r1iA1 ILE 249 HG23 -0.06 -0.05 -0.12 -0.04 0.93 0.66 1r1iA1 ILE 249 HD13 -0.07 -0.04 -0.07 -0.04 0.88 0.66 1r1iA1 SER 250 H 0.04 0.77 0.25 -0.55 8.46 8.96 1r1iA1 SER 250 HA 0.03 -0.09 0.42 -0.75 4.49 4.10 1r1iA1 SER 250 HB2 0.25 0.13 0.22 -0.04 3.95 4.51 1r1iA1 SER 250 HB3 0.13 -0.06 0.07 -0.04 3.93 4.04 1r1iA1 VAL 251 H 0.07 0.58 -0.69 -0.55 8.24 7.64 1r1iA1 VAL 251 HA 0.16 -0.01 0.30 -0.75 4.13 3.83 1r1iA1 VAL 251 HB 0.19 0.09 0.03 -0.04 2.12 2.39 1r1iA1 VAL 251 HG13 0.24 -0.02 -0.14 -0.04 0.97 1.01 1r1iA1 VAL 251 HG23 0.02 0.08 -0.07 -0.04 0.95 0.93 1r1iA1 ALA 252 H 0.19 0.69 0.17 -0.55 8.40 8.90 1r1iA1 ALA 252 HA 0.26 -0.02 0.47 -0.75 4.34 4.30 1r1iA1 ALA 252 HB3 -0.37 0.00 0.07 -0.04 1.41 1.07 1r1iA1 ARG 253 H 0.04 0.45 -0.73 -0.55 8.46 7.67 1r1iA1 ARG 253 HA -0.03 0.04 0.43 -0.75 4.34 4.03 1r1iA1 ARG 253 HB2 -0.03 -0.02 -0.07 -0.04 1.90 1.75 1r1iA1 ARG 253 HB3 -0.01 0.20 0.15 -0.04 1.80 2.10 1r1iA1 ARG 253 HG2 -0.02 -0.03 -0.19 -0.04 1.67 1.40 1r1iA1 ARG 253 HG3 -0.03 -0.08 -0.02 -0.04 1.67 1.50 1r1iA1 ARG 253 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 1r1iA1 ARG 253 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1r1iA1 LEU 254 H -0.01 0.53 0.16 -0.55 8.37 8.51 1r1iA1 LEU 254 HA -0.05 -0.02 0.46 -0.75 4.35 3.98 1r1iA1 LEU 254 HB2 -0.16 0.12 0.12 -0.04 1.64 1.67 1r1iA1 LEU 254 HB3 -0.39 -0.08 -0.03 -0.04 1.64 1.10 1r1iA1 LEU 254 HG -0.09 0.23 0.20 -0.04 1.64 1.94 1r1iA1 LEU 254 HD13 -0.41 -0.01 -0.06 -0.04 0.93 0.41 1r1iA1 LEU 254 HD23 -0.14 -0.04 0.01 -0.04 0.89 0.68 1r1iA1 ILE 255 H 0.17 0.52 -0.31 -0.55 8.25 8.07 1r1iA1 ILE 255 HA 0.25 -0.04 0.25 -0.75 4.18 3.89 1r1iA1 ILE 255 HB 0.23 0.12 0.06 -0.04 1.89 2.26 1r1iA1 ILE 255 HG12 0.37 -0.10 0.02 -0.04 1.49 1.73 1r1iA1 ILE 255 HG13 0.43 0.54 0.08 -0.04 1.21 2.21 1r1iA1 ILE 255 HG23 0.24 -0.02 -0.10 -0.04 0.93 1.01 1r1iA1 ILE 255 HD13 0.56 -0.03 -0.08 -0.04 0.88 1.29 1r1iA1 ARG 256 H 0.05 0.34 -0.43 -0.55 8.46 7.87 1r1iA1 ARG 256 HA 0.04 0.05 0.30 -0.75 4.34 3.98 1r1iA1 ARG 256 HB2 -0.01 0.04 0.13 -0.04 1.90 2.03 1r1iA1 ARG 256 HB3 -0.00 -0.07 -0.10 -0.04 1.80 1.59 1r1iA1 ARG 256 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.57 1r1iA1 ARG 256 HG3 -0.03 0.43 0.20 -0.04 1.67 2.23 1r1iA1 ARG 256 HD2 -0.12 0.05 0.09 -0.04 3.22 3.20 1r1iA1 ARG 256 HD3 -0.06 -0.09 -0.02 -0.04 3.22 3.02 1r1iA1 GLN 257 H 0.01 0.49 0.10 -0.55 8.47 8.52 1r1iA1 GLN 257 HA 0.01 0.01 0.49 -0.75 4.36 4.11 1r1iA1 GLN 257 HB2 -0.00 0.11 0.21 -0.04 2.15 2.42 1r1iA1 GLN 257 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 1r1iA1 GLN 257 HG2 -0.01 -0.03 0.07 -0.04 2.40 2.39 1r1iA1 GLN 257 HG3 -0.01 0.08 0.04 -0.04 2.39 2.46 1r1iA1 GLN 257 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.85 1r1iA1 GLN 257 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 1r1iA1 GLU 258 H 0.05 0.74 -0.42 -0.55 8.60 8.42 1r1iA1 GLU 258 HA 0.04 -0.05 0.29 -0.75 4.29 3.81 1r1iA1 GLU 258 HB2 0.11 0.14 0.10 -0.04 2.09 2.40 1r1iA1 GLU 258 HB3 0.08 0.03 -0.00 -0.04 1.99 2.05 1r1iA1 GLU 258 HG2 0.06 0.00 0.10 -0.04 2.34 2.46 1r1iA1 GLU 258 HG3 0.06 -0.04 0.06 -0.04 2.34 2.38 1r1iA1 GLU 259 H 0.05 0.52 -0.18 -0.55 8.60 8.44 1r1iA1 GLU 259 HA 0.04 0.01 0.47 -0.75 4.29 4.06 1r1iA1 GLU 259 HB2 0.04 -0.09 0.04 -0.04 2.09 2.04 1r1iA1 GLU 259 HB3 0.05 -0.09 0.09 -0.04 1.99 2.00 1r1iA1 GLU 259 HG2 0.08 0.49 0.21 -0.04 2.34 3.08 1r1iA1 GLU 259 HG3 0.07 -0.11 -0.08 -0.04 2.34 2.18 1r1iA1 ARG 260 H 0.02 0.59 -0.54 -0.55 8.46 7.98 1r1iA1 ARG 260 HA 0.01 -0.00 0.33 -0.75 4.34 3.92 1r1iA1 ARG 260 HB2 0.02 0.06 -0.15 -0.04 1.90 1.79 1r1iA1 ARG 260 HB3 0.01 -0.09 0.30 -0.04 1.80 1.98 1r1iA1 ARG 260 HG2 0.01 -0.09 0.05 -0.04 1.67 1.60 1r1iA1 ARG 260 HG3 0.01 -0.05 0.08 -0.04 1.67 1.67 1r1iA1 ARG 260 HD2 0.01 0.16 0.08 -0.04 3.22 3.44 1r1iA1 ARG 260 HD3 0.02 0.09 -0.04 -0.04 3.22 3.24 1r1iA1 LEU 261 H 0.01 0.26 -0.30 -0.55 8.37 7.80 1r1iA1 LEU 261 HA 0.01 0.20 0.61 -0.75 4.35 4.41 1r1iA1 LEU 261 HB2 0.02 -0.02 -0.09 -0.04 1.64 1.51 1r1iA1 LEU 261 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 1r1iA1 LEU 261 HG 0.01 0.18 0.11 -0.04 1.64 1.90 1r1iA1 LEU 261 HD13 0.03 0.01 -0.09 -0.04 0.93 0.83 1r1iA1 LEU 261 HD23 0.01 -0.03 0.03 -0.04 0.89 0.85 1r1iA1 PRO 262 HA -0.01 0.07 0.43 -0.51 4.44 4.42 1r1iA1 PRO 262 HB2 -0.01 -0.00 -0.10 -0.04 2.28 2.12 1r1iA1 PRO 262 HB3 -0.01 0.05 0.03 -0.04 2.02 2.06 1r1iA1 PRO 262 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.03 1r1iA1 PRO 262 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1r1iA1 PRO 262 HD2 -0.00 0.10 0.16 -0.04 3.68 3.89 1r1iA1 PRO 262 HD3 0.00 0.21 0.15 -0.04 3.65 3.96 1r1iA1 ILE 263 H -0.02 0.16 0.14 -0.55 8.25 7.99 1r1iA1 ILE 263 HA -0.03 0.24 0.91 -0.75 4.18 4.53 1r1iA1 ILE 263 HB -0.02 -0.02 0.15 -0.04 1.89 1.96 1r1iA1 ILE 263 HG12 -0.02 0.02 0.03 -0.04 1.49 1.47 1r1iA1 ILE 263 HG13 -0.02 0.02 -0.03 -0.04 1.21 1.14 1r1iA1 ILE 263 HG23 -0.04 -0.03 -0.21 -0.04 0.93 0.61 1r1iA1 ILE 263 HD13 -0.02 -0.02 -0.37 -0.04 0.88 0.43 1r1iA1 ASP 264 H -0.05 0.31 0.07 -0.55 8.40 8.18 1r1iA1 ASP 264 HA -0.03 0.19 0.89 -0.75 4.63 4.93 1r1iA1 ASP 264 HB2 -0.04 0.13 -0.00 -0.04 2.71 2.76 1r1iA1 ASP 264 HB3 -0.05 -0.03 0.22 -0.04 2.70 2.80 1r1iA1 GLU 265 H -0.03 0.32 0.04 -0.55 8.60 8.38 1r1iA1 GLU 265 HA -0.05 0.09 0.17 -0.75 4.29 3.74 1r1iA1 GLU 265 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 1r1iA1 GLU 265 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 1r1iA1 GLU 265 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.19 1r1iA1 GLU 265 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 1r1iA1 ASN 266 H -0.04 0.07 -0.26 -0.55 8.53 7.76 1r1iA1 ASN 266 HA -0.04 0.12 0.42 -0.75 4.76 4.51 1r1iA1 ASN 266 HB2 -0.03 -0.03 0.07 -0.04 2.88 2.85 1r1iA1 ASN 266 HB3 -0.03 0.05 -0.08 -0.04 2.79 2.69 1r1iA1 ASN 266 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.02 1r1iA1 ASN 266 HD22 -0.02 -0.06 -0.01 -0.04 7.74 7.61 1r1iA1 GLN 267 H -0.05 0.18 -0.22 -0.55 8.47 7.83 1r1iA1 GLN 267 HA -0.06 0.14 0.62 -0.75 4.36 4.31 1r1iA1 GLN 267 HB2 -0.05 -0.00 0.08 -0.04 2.15 2.13 1r1iA1 GLN 267 HB3 -0.06 0.09 0.12 -0.04 2.02 2.12 1r1iA1 GLN 267 HG2 -0.07 0.04 0.01 -0.04 2.40 2.34 1r1iA1 GLN 267 HG3 -0.10 -0.04 -0.04 -0.04 2.39 2.17 1r1iA1 GLN 267 HE21 -0.05 0.01 0.03 -0.04 6.97 6.92 1r1iA1 GLN 267 HE22 -0.06 0.01 0.03 -0.04 7.69 7.63 1r1iA1 LEU 268 H -0.08 0.40 -0.14 -0.55 8.37 8.00 1r1iA1 LEU 268 HA -0.16 0.09 0.79 -0.75 4.35 4.31 1r1iA1 LEU 268 HB2 -0.09 0.06 0.18 -0.04 1.64 1.76 1r1iA1 LEU 268 HB3 -0.14 0.03 0.00 -0.04 1.64 1.49 1r1iA1 LEU 268 HG -0.09 0.18 -0.03 -0.04 1.64 1.65 1r1iA1 LEU 268 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1r1iA1 LEU 268 HD23 -0.17 0.01 -0.01 -0.04 0.89 0.68 1r1iA1 ALA 269 H -0.08 0.64 0.13 -0.55 8.40 8.55 1r1iA1 ALA 269 HA -0.08 0.02 0.39 -0.75 4.34 3.92 1r1iA1 ALA 269 HB3 -0.05 0.05 0.10 -0.04 1.41 1.47 1r1iA1 LEU 270 H -0.09 -0.20 -1.92 -0.55 8.37 5.61 1r1iA1 LEU 270 HA -0.06 0.09 0.33 -0.75 4.35 3.96 1r1iA1 LEU 270 HB2 -0.06 0.23 0.21 -0.04 1.64 1.98 1r1iA1 LEU 270 HB3 -0.08 0.12 0.19 -0.04 1.64 1.83 1r1iA1 LEU 270 HG -0.04 -0.02 0.01 -0.04 1.64 1.55 1r1iA1 LEU 270 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1r1iA1 LEU 270 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 1r1iA1 GLU 271 H -0.12 0.67 0.28 -0.55 8.60 8.88 1r1iA1 GLU 271 HA -0.12 -0.01 0.44 -0.75 4.29 3.84 1r1iA1 GLU 271 HB2 -0.18 0.18 0.32 -0.04 2.09 2.36 1r1iA1 GLU 271 HB3 -0.25 0.00 0.12 -0.04 1.99 1.82 1r1iA1 GLU 271 HG2 -0.24 -0.05 0.04 -0.04 2.34 2.05 1r1iA1 GLU 271 HG3 -0.16 -0.02 0.10 -0.04 2.34 2.21 1r1iA1 MET 272 H -0.17 0.71 -0.23 -0.55 8.47 8.23 1r1iA1 MET 272 HA -0.24 0.00 -0.00 -0.75 4.52 3.53 1r1iA1 MET 272 HB2 -0.19 0.09 -0.10 -0.04 2.15 1.90 1r1iA1 MET 272 HB3 -0.31 -0.00 -0.03 -0.04 2.03 1.65 1r1iA1 MET 272 HG2 -0.26 -0.02 -0.10 -0.04 2.63 2.21 1r1iA1 MET 272 HG3 -0.31 -0.00 -0.35 -0.04 2.56 1.86 1r1iA1 MET 272 HE3 -0.30 0.01 -0.31 -0.04 2.10 1.45 1r1iA1 ASN 273 H -0.10 0.32 -0.50 -0.55 8.53 7.69 1r1iA1 ASN 273 HA -0.07 0.04 0.56 -0.75 4.76 4.54 1r1iA1 ASN 273 HB2 -0.06 0.42 0.23 -0.04 2.88 3.44 1r1iA1 ASN 273 HB3 -0.03 -0.03 0.01 -0.04 2.79 2.70 1r1iA1 ASN 273 HD21 -0.02 -0.06 0.02 -0.04 7.03 6.93 1r1iA1 ASN 273 HD22 -0.04 0.27 0.12 -0.04 7.74 8.04 1r1iA1 LYS 274 H -0.06 0.51 -0.06 -0.55 8.42 8.26 1r1iA1 LYS 274 HA 0.02 0.04 0.63 -0.75 4.32 4.25 1r1iA1 LYS 274 HB2 -0.06 0.20 0.27 -0.04 1.87 2.25 1r1iA1 LYS 274 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1r1iA1 LYS 274 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 1r1iA1 LYS 274 HG3 0.00 -0.05 0.07 -0.04 1.46 1.43 1r1iA1 LYS 274 HD2 -0.02 -0.08 -0.02 -0.04 1.69 1.52 1r1iA1 LYS 274 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1r1iA1 LYS 274 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 1r1iA1 LYS 274 HE3 0.04 -0.04 0.13 -0.04 2.99 3.08 1r1iA1 VAL 275 H -0.09 0.49 -0.10 -0.55 8.24 7.99 1r1iA1 VAL 275 HA -0.06 0.01 0.28 -0.75 4.13 3.61 1r1iA1 VAL 275 HB -0.08 -0.05 -0.02 -0.04 2.12 1.93 1r1iA1 VAL 275 HG13 -0.21 -0.25 0.09 -0.04 0.97 0.56 1r1iA1 VAL 275 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.67 1r1iA1 MET 276 H -0.06 0.37 -0.27 -0.55 8.47 7.97 1r1iA1 MET 276 HA 0.13 -0.02 0.53 -0.75 4.52 4.41 1r1iA1 MET 276 HB2 -0.02 0.03 0.16 -0.04 2.15 2.27 1r1iA1 MET 276 HB3 0.03 0.23 0.19 -0.04 2.03 2.43 1r1iA1 MET 276 HG2 0.11 0.01 0.02 -0.04 2.63 2.72 1r1iA1 MET 276 HG3 0.15 0.02 -0.16 -0.04 2.56 2.53 1r1iA1 MET 276 HE3 0.24 0.01 -0.02 -0.04 2.10 2.28 1r1iA1 GLU 277 H 0.03 0.54 -0.04 -0.55 8.60 8.59 1r1iA1 GLU 277 HA 0.07 0.00 0.47 -0.75 4.29 4.08 1r1iA1 GLU 277 HB2 0.06 0.13 0.30 -0.04 2.09 2.54 1r1iA1 GLU 277 HB3 0.11 -0.04 0.04 -0.04 1.99 2.05 1r1iA1 GLU 277 HG2 0.05 0.05 0.10 -0.04 2.34 2.50 1r1iA1 GLU 277 HG3 0.05 -0.04 0.07 -0.04 2.34 2.37 1r1iA1 LEU 278 H -0.04 0.57 -0.20 -0.55 8.37 8.15 1r1iA1 LEU 278 HA -0.30 0.00 0.44 -0.75 4.35 3.74 1r1iA1 LEU 278 HB2 -0.19 0.04 0.10 -0.04 1.64 1.55 1r1iA1 LEU 278 HB3 -0.13 0.08 0.06 -0.04 1.64 1.61 1r1iA1 LEU 278 HG -0.94 -0.04 -0.06 -0.04 1.64 0.55 1r1iA1 LEU 278 HD13 -0.18 0.00 -0.09 -0.04 0.93 0.62 1r1iA1 LEU 278 HD23 -0.53 -0.01 -0.05 -0.04 0.89 0.25 1r1iA1 GLU 279 H 0.01 0.47 -0.04 -0.55 8.60 8.50 1r1iA1 GLU 279 HA -0.07 0.02 0.46 -0.75 4.29 3.95 1r1iA1 GLU 279 HB2 0.14 0.10 0.16 -0.04 2.09 2.45 1r1iA1 GLU 279 HB3 0.05 0.01 0.03 -0.04 1.99 2.04 1r1iA1 GLU 279 HG2 -0.12 0.01 0.06 -0.04 2.34 2.24 1r1iA1 GLU 279 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 1r1iA1 LYS 280 H 0.06 0.82 0.01 -0.55 8.42 8.76 1r1iA1 LYS 280 HA -0.03 -0.02 0.45 -0.75 4.32 3.96 1r1iA1 LYS 280 HB2 0.08 0.09 0.23 -0.04 1.87 2.23 1r1iA1 LYS 280 HB3 0.08 -0.02 0.03 -0.04 1.79 1.84 1r1iA1 LYS 280 HG2 0.27 0.02 0.10 -0.04 1.46 1.81 1r1iA1 LYS 280 HG3 0.25 -0.01 0.01 -0.04 1.46 1.67 1r1iA1 LYS 280 HD2 0.11 -0.09 -0.02 -0.04 1.69 1.65 1r1iA1 LYS 280 HD3 0.11 -0.02 0.04 -0.04 1.68 1.77 1r1iA1 LYS 280 HE2 0.13 0.45 0.04 -0.04 2.99 3.57 1r1iA1 LYS 280 HE3 0.19 -0.15 -0.03 -0.04 2.99 2.96 1r1iA1 GLU 281 H 0.02 0.56 -0.13 -0.55 8.60 8.50 1r1iA1 GLU 281 HA 0.03 -0.02 0.29 -0.75 4.29 3.84 1r1iA1 GLU 281 HB2 0.04 0.11 0.17 -0.04 2.09 2.36 1r1iA1 GLU 281 HB3 0.06 -0.04 0.01 -0.04 1.99 1.98 1r1iA1 GLU 281 HG2 0.07 -0.03 0.04 -0.04 2.34 2.37 1r1iA1 GLU 281 HG3 0.08 0.04 0.08 -0.04 2.34 2.49 1r1iA1 ILE 282 H -0.04 0.49 -0.17 -0.55 8.25 7.98 1r1iA1 ILE 282 HA 0.08 -0.00 0.42 -0.75 4.18 3.93 1r1iA1 ILE 282 HB -0.04 0.01 0.20 -0.04 1.89 2.02 1r1iA1 ILE 282 HG12 0.06 -0.04 0.04 -0.04 1.49 1.51 1r1iA1 ILE 282 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.16 1r1iA1 ILE 282 HG23 0.13 -0.02 -0.06 -0.04 0.93 0.94 1r1iA1 ILE 282 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.67 1r1iA1 ALA 283 H -0.16 1.06 -0.03 -0.55 8.40 8.72 1r1iA1 ALA 283 HA -0.12 -0.04 0.41 -0.75 4.34 3.83 1r1iA1 ALA 283 HB3 -0.36 -0.01 0.12 -0.04 1.41 1.12 1r1iA1 ASN 284 H -0.01 0.57 -0.08 -0.55 8.53 8.46 1r1iA1 ASN 284 HA 0.03 -0.02 0.28 -0.75 4.76 4.29 1r1iA1 ASN 284 HB2 0.03 -0.02 0.05 -0.04 2.88 2.90 1r1iA1 ASN 284 HB3 0.03 0.09 0.06 -0.04 2.79 2.93 1r1iA1 ASN 284 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.93 1r1iA1 ASN 284 HD22 0.03 0.00 -0.04 -0.04 7.74 7.70 1r1iA1 ALA 285 H 0.06 0.35 -0.48 -0.55 8.40 7.79 1r1iA1 ALA 285 HA 0.07 -0.00 0.45 -0.75 4.34 4.10 1r1iA1 ALA 285 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 1r1iA1 THR 286 H 0.08 0.42 -0.33 -0.55 8.28 7.90 1r1iA1 THR 286 HA 0.07 -0.10 0.46 -0.75 4.39 4.07 1r1iA1 THR 286 HB -0.07 -0.06 0.02 -0.04 4.32 4.17 1r1iA1 THR 286 HG23 -0.10 0.10 0.08 -0.04 1.22 1.26 1r1iA1 ALA 287 H 0.01 0.04 0.16 -0.55 8.40 8.06 1r1iA1 ALA 287 HA 0.03 0.07 0.64 -0.75 4.34 4.32 1r1iA1 ALA 287 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1r1iA1 LYS 288 H 0.01 0.07 0.15 -0.55 8.42 8.10 1r1iA1 LYS 288 HA 0.01 0.14 0.32 -0.75 4.32 4.03 1r1iA1 LYS 288 HB2 0.01 -0.08 0.13 -0.04 1.87 1.88 1r1iA1 LYS 288 HB3 0.00 -0.20 0.15 -0.04 1.79 1.71 1r1iA1 LYS 288 HG2 0.01 0.05 0.07 -0.04 1.46 1.56 1r1iA1 LYS 288 HG3 0.01 0.10 0.09 -0.04 1.46 1.62 1r1iA1 LYS 288 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1r1iA1 LYS 288 HD3 0.01 -0.08 0.06 -0.04 1.68 1.62 1r1iA1 LYS 288 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1r1iA1 LYS 288 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1r1iA1 PRO 289 HA -0.02 0.18 0.60 -0.51 4.44 4.70 1r1iA1 PRO 289 HB2 -0.01 -0.02 -0.05 -0.04 2.28 2.16 1r1iA1 PRO 289 HB3 -0.01 0.11 0.09 -0.04 2.02 2.17 1r1iA1 PRO 289 HG2 0.01 0.10 0.11 -0.04 2.03 2.21 1r1iA1 PRO 289 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 1r1iA1 PRO 289 HD2 0.01 0.02 0.25 -0.04 3.68 3.91 1r1iA1 PRO 289 HD3 0.01 0.17 0.22 -0.04 3.65 4.00 1r1iA1 GLU 290 H -0.00 0.11 -0.12 -0.55 8.60 8.04 1r1iA1 GLU 290 HA -0.02 0.09 0.43 -0.75 4.29 4.04 1r1iA1 GLU 290 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.08 1r1iA1 GLU 290 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 1r1iA1 GLU 290 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 1r1iA1 GLU 290 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 1r1iA1 ASP 291 H -0.01 0.11 -0.34 -0.55 8.40 7.61 1r1iA1 ASP 291 HA -0.01 0.14 0.67 -0.75 4.63 4.67 1r1iA1 ASP 291 HB2 0.01 0.08 -0.01 -0.04 2.71 2.75 1r1iA1 ASP 291 HB3 0.01 0.02 0.12 -0.04 2.70 2.81 1r1iA1 ARG 292 H -0.02 0.29 -0.67 -0.55 8.46 7.51 1r1iA1 ARG 292 HA -0.03 0.21 0.87 -0.75 4.34 4.63 1r1iA1 ARG 292 HB2 -0.04 0.04 0.05 -0.04 1.90 1.91 1r1iA1 ARG 292 HB3 -0.07 -0.04 0.12 -0.04 1.80 1.77 1r1iA1 ARG 292 HG2 -0.03 0.01 -0.03 -0.04 1.67 1.58 1r1iA1 ARG 292 HG3 -0.02 0.10 -0.24 -0.04 1.67 1.47 1r1iA1 ARG 292 HD2 -0.03 -0.09 -0.03 -0.04 3.22 3.04 1r1iA1 ARG 292 HD3 -0.03 0.12 -0.14 -0.04 3.22 3.13 1r1iA1 ASN 293 H -0.02 0.14 -0.29 -0.55 8.53 7.81 1r1iA1 ASN 293 HA -0.03 0.17 0.04 -0.75 4.76 4.19 1r1iA1 ASN 293 HB2 -0.02 -0.04 0.06 -0.04 2.88 2.83 1r1iA1 ASN 293 HB3 -0.02 0.21 0.03 -0.04 2.79 2.97 1r1iA1 ASN 293 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.87 1r1iA1 ASN 293 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.63 1r1iA1 ASP 294 H -0.02 0.08 -0.20 -0.55 8.40 7.71 1r1iA1 ASP 294 HA -0.03 0.34 0.73 -0.75 4.63 4.92 1r1iA1 ASP 294 HB2 -0.04 0.09 0.07 -0.04 2.71 2.79 1r1iA1 ASP 294 HB3 -0.03 -0.03 0.16 -0.04 2.70 2.76 1r1iA1 PRO 295 HA 0.03 0.09 0.27 -0.51 4.44 4.32 1r1iA1 PRO 295 HB2 0.04 0.04 0.09 -0.04 2.28 2.40 1r1iA1 PRO 295 HB3 0.12 0.06 0.05 -0.04 2.02 2.20 1r1iA1 PRO 295 HG2 -0.13 0.05 -0.04 -0.04 2.03 1.87 1r1iA1 PRO 295 HG3 0.11 0.08 0.02 -0.04 2.03 2.20 1r1iA1 PRO 295 HD2 -0.05 0.15 0.21 -0.04 3.68 3.94 1r1iA1 PRO 295 HD3 0.02 0.22 0.05 -0.04 3.65 3.90 1r1iA1 MET 296 H -0.04 0.05 -0.55 -0.55 8.47 7.38 1r1iA1 MET 296 HA -0.02 0.24 0.90 -0.75 4.52 4.90 1r1iA1 MET 296 HB2 -0.06 -0.04 0.03 -0.04 2.15 2.04 1r1iA1 MET 296 HB3 -0.04 0.03 0.00 -0.04 2.03 1.98 1r1iA1 MET 296 HG2 -0.14 -0.00 -0.14 -0.04 2.63 2.31 1r1iA1 MET 296 HG3 -0.11 -0.02 -0.03 -0.04 2.56 2.35 1r1iA1 MET 296 HE3 -0.13 0.00 -0.09 -0.04 2.10 1.84 1r1iA1 LEU 297 H 0.01 0.26 0.07 -0.55 8.37 8.16 1r1iA1 LEU 297 HA 0.04 0.13 0.55 -0.75 4.35 4.31 1r1iA1 LEU 297 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 1r1iA1 LEU 297 HB3 0.02 0.01 0.08 -0.04 1.64 1.71 1r1iA1 LEU 297 HG -0.01 -0.05 0.05 -0.04 1.64 1.59 1r1iA1 LEU 297 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1r1iA1 LEU 297 HD23 0.00 -0.03 -0.18 -0.04 0.89 0.65 1r1iA1 LEU 298 H 0.06 0.03 -0.28 -0.55 8.37 7.64 1r1iA1 LEU 298 HA 0.08 0.13 0.29 -0.75 4.35 4.10 1r1iA1 LEU 298 HB2 0.00 0.01 -0.03 -0.04 1.64 1.58 1r1iA1 LEU 298 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.57 1r1iA1 LEU 298 HG -0.09 0.03 -0.00 -0.04 1.64 1.53 1r1iA1 LEU 298 HD13 -0.72 -0.02 -0.02 -0.04 0.93 0.13 1r1iA1 LEU 298 HD23 0.04 -0.04 0.17 -0.04 0.89 1.02 1r1iA1 TYR 299 H 0.25 0.07 -0.48 -0.55 8.29 7.58 1r1iA1 TYR 299 HA 0.22 -0.00 0.10 -0.75 4.56 4.12 1r1iA1 TYR 299 HB2 0.14 0.09 0.10 -0.04 3.06 3.34 1r1iA1 TYR 299 HB3 0.05 0.07 0.19 -0.04 2.98 3.25 1r1iA1 TYR 299 HD2 0.09 0.04 -0.10 -0.04 7.15 7.13 1r1iA1 TYR 299 HE2 0.02 -0.17 -0.01 -0.04 6.85 6.66 1r1iA1 ASN 300 H -0.02 0.47 0.31 -0.55 8.53 8.75 1r1iA1 ASN 300 HA 0.09 0.11 0.87 -0.75 4.76 5.08 1r1iA1 ASN 300 HB2 0.01 -0.07 0.20 -0.04 2.88 2.98 1r1iA1 ASN 300 HB3 0.05 -0.04 0.10 -0.04 2.79 2.85 1r1iA1 ASN 300 HD21 0.07 0.20 -0.05 -0.04 7.03 7.21 1r1iA1 ASN 300 HD22 0.07 -0.13 -0.02 -0.04 7.74 7.61 1r1iA1 LYS 301 H 0.03 0.17 0.09 -0.55 8.42 8.16 1r1iA1 LYS 301 HA -0.24 0.20 0.53 -0.75 4.32 4.05 1r1iA1 LYS 301 HB2 -0.15 -0.02 -0.03 -0.04 1.87 1.63 1r1iA1 LYS 301 HB3 0.06 0.02 0.09 -0.04 1.79 1.92 1r1iA1 LYS 301 HG2 -0.03 -0.01 -0.24 -0.04 1.46 1.13 1r1iA1 LYS 301 HG3 -0.13 -0.08 -0.14 -0.04 1.46 1.07 1r1iA1 LYS 301 HD2 0.15 0.00 -0.06 -0.04 1.69 1.74 1r1iA1 LYS 301 HD3 0.04 0.01 -0.07 -0.04 1.68 1.63 1r1iA1 LYS 301 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 1r1iA1 LYS 301 HE3 -0.10 -0.03 -0.15 -0.04 2.99 2.67 1r1iA1 MET 302 H -0.13 0.33 0.36 -0.55 8.47 8.48 1r1iA1 MET 302 HA -0.05 0.10 0.88 -0.75 4.52 4.69 1r1iA1 MET 302 HB2 -0.11 0.16 -0.05 -0.04 2.15 2.12 1r1iA1 MET 302 HB3 -0.09 -0.04 -0.21 -0.04 2.03 1.65 1r1iA1 MET 302 HG2 -0.03 -0.08 -0.00 -0.04 2.63 2.47 1r1iA1 MET 302 HG3 -0.03 0.11 -0.35 -0.04 2.56 2.25 1r1iA1 MET 302 HE3 0.11 0.02 -0.09 -0.04 2.10 2.11 1r1iA1 THR 303 H -0.04 0.08 0.21 -0.55 8.28 7.97 1r1iA1 THR 303 HA -0.05 0.97 1.09 -0.75 4.39 5.65 1r1iA1 THR 303 HB -0.02 0.06 0.01 -0.04 4.32 4.33 1r1iA1 THR 303 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 1r1iA1 LEU 304 H -0.04 0.44 0.01 -0.55 8.37 8.24 1r1iA1 LEU 304 HA -0.04 0.06 0.30 -0.75 4.35 3.92 1r1iA1 LEU 304 HB2 0.02 -0.04 -0.10 -0.04 1.64 1.48 1r1iA1 LEU 304 HB3 0.09 -0.08 -0.11 -0.04 1.64 1.50 1r1iA1 LEU 304 HG 0.00 0.09 -0.05 -0.04 1.64 1.64 1r1iA1 LEU 304 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 1r1iA1 LEU 304 HD23 0.17 -0.01 -0.18 -0.04 0.89 0.83 1r1iA1 ALA 305 H -0.02 -0.03 -1.07 -0.55 8.40 6.74 1r1iA1 ALA 305 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1r1iA1 ALA 305 HB3 -0.01 0.07 0.20 -0.04 1.41 1.62 1r1iA1 GLN 306 H -0.03 0.11 0.16 -0.55 8.47 8.16 1r1iA1 GLN 306 HA -0.03 0.05 0.28 -0.75 4.36 3.91 1r1iA1 GLN 306 HB2 -0.04 0.05 -0.00 -0.04 2.15 2.12 1r1iA1 GLN 306 HB3 -0.04 0.04 0.10 -0.04 2.02 2.07 1r1iA1 GLN 306 HG2 -0.03 0.04 0.08 -0.04 2.40 2.46 1r1iA1 GLN 306 HG3 -0.03 -0.10 0.19 -0.04 2.39 2.41 1r1iA1 GLN 306 HE21 -0.02 0.13 0.14 -0.04 6.97 7.18 1r1iA1 GLN 306 HE22 -0.03 -0.13 0.17 -0.04 7.69 7.67 1r1iA1 ILE 307 H -0.07 0.42 -0.94 -0.55 8.25 7.11 1r1iA1 ILE 307 HA -0.11 0.02 0.19 -0.75 4.18 3.54 1r1iA1 ILE 307 HB -0.17 -0.03 -0.02 -0.04 1.89 1.63 1r1iA1 ILE 307 HG12 -0.23 0.02 -0.14 -0.04 1.49 1.10 1r1iA1 ILE 307 HG13 -0.12 -0.06 -0.26 -0.04 1.21 0.72 1r1iA1 ILE 307 HG23 -0.81 0.00 -0.18 -0.04 0.93 -0.10 1r1iA1 ILE 307 HD13 -0.19 -0.00 -0.40 -0.04 0.88 0.25 1r1iA1 GLN 308 H -0.05 1.00 0.12 -0.55 8.47 9.00 1r1iA1 GLN 308 HA 0.19 -0.06 0.29 -0.75 4.36 4.02 1r1iA1 GLN 308 HB2 0.14 -0.10 0.19 -0.04 2.15 2.34 1r1iA1 GLN 308 HB3 0.06 0.14 0.17 -0.04 2.02 2.35 1r1iA1 GLN 308 HG2 0.11 -0.08 0.04 -0.04 2.40 2.43 1r1iA1 GLN 308 HG3 0.11 0.06 -0.04 -0.04 2.39 2.48 1r1iA1 GLN 308 HE21 0.32 0.25 0.23 -0.04 6.97 7.73 1r1iA1 GLN 308 HE22 0.22 0.04 0.17 -0.04 7.69 8.07 1r1iA1 ASN 309 H -0.02 0.19 -0.90 -0.55 8.53 7.25 1r1iA1 ASN 309 HA 0.01 0.05 0.46 -0.75 4.76 4.53 1r1iA1 ASN 309 HB2 -0.02 -0.04 0.02 -0.04 2.88 2.80 1r1iA1 ASN 309 HB3 -0.04 0.03 0.04 -0.04 2.79 2.77 1r1iA1 ASN 309 HD21 -0.02 -0.04 -0.00 -0.04 7.03 6.93 1r1iA1 ASN 309 HD22 -0.04 0.03 -0.08 -0.04 7.74 7.61 1r1iA1 ASN 310 H -0.09 0.68 0.16 -0.55 8.53 8.73 1r1iA1 ASN 310 HA -0.20 0.09 0.39 -0.75 4.76 4.28 1r1iA1 ASN 310 HB2 -0.19 0.10 0.10 -0.04 2.88 2.84 1r1iA1 ASN 310 HB3 -0.63 -0.04 -0.00 -0.04 2.79 2.08 1r1iA1 ASN 310 HD21 -0.09 -0.04 -0.00 -0.04 7.03 6.86 1r1iA1 ASN 310 HD22 -0.11 -0.01 -0.02 -0.04 7.74 7.56 1r1iA1 PHE 311 H -0.01 0.60 -0.07 -0.55 8.34 8.31 1r1iA1 PHE 311 HA 0.01 0.21 0.88 -0.75 4.62 4.97 1r1iA1 PHE 311 HB2 -0.23 -0.02 0.08 -0.04 3.15 2.94 1r1iA1 PHE 311 HB3 -0.03 -0.04 0.03 -0.04 3.06 2.98 1r1iA1 PHE 311 HD2 -0.08 0.01 -0.17 -0.04 7.28 7.00 1r1iA1 PHE 311 HE2 -0.03 -0.06 -0.05 -0.04 7.38 7.20 1r1iA1 PHE 311 HZ -0.01 -0.09 -0.16 -0.04 7.32 7.02 1r1iA1 SER 312 H 0.12 0.19 -0.18 -0.55 8.46 8.04 1r1iA1 SER 312 HA 0.41 0.08 0.60 -0.75 4.49 4.83 1r1iA1 SER 312 HB2 0.17 -0.08 0.08 -0.04 3.95 4.07 1r1iA1 SER 312 HB3 0.13 0.22 0.04 -0.04 3.93 4.28 1r1iA1 LEU 313 H 0.27 0.19 0.21 -0.55 8.37 8.49 1r1iA1 LEU 313 HA 0.09 0.19 0.85 -0.75 4.35 4.73 1r1iA1 LEU 313 HB2 0.03 0.00 -0.06 -0.04 1.64 1.57 1r1iA1 LEU 313 HB3 -0.14 -0.09 -0.12 -0.04 1.64 1.25 1r1iA1 LEU 313 HG 0.06 0.05 -0.19 -0.04 1.64 1.52 1r1iA1 LEU 313 HD13 -0.14 -0.02 -0.16 -0.04 0.93 0.57 1r1iA1 LEU 313 HD23 0.09 0.13 -0.02 -0.04 0.89 1.05 1r1iA1 GLU 314 H 0.06 0.30 0.05 -0.55 8.60 8.46 1r1iA1 GLU 314 HA 0.09 -0.01 0.93 -0.75 4.29 4.54 1r1iA1 GLU 314 HB2 0.06 0.04 -0.03 -0.04 2.09 2.12 1r1iA1 GLU 314 HB3 0.05 0.09 0.19 -0.04 1.99 2.28 1r1iA1 GLU 314 HG2 0.05 0.08 -0.06 -0.04 2.34 2.37 1r1iA1 GLU 314 HG3 0.06 -0.02 -0.07 -0.04 2.34 2.27 1r1iA1 ILE 315 H 0.11 0.16 0.06 -0.55 8.25 8.03 1r1iA1 ILE 315 HA 0.12 0.30 0.67 -0.75 4.18 4.52 1r1iA1 ILE 315 HB 0.15 -0.05 0.07 -0.04 1.89 2.02 1r1iA1 ILE 315 HG12 -0.12 0.08 -0.14 -0.04 1.49 1.27 1r1iA1 ILE 315 HG13 -0.01 -0.11 -0.47 -0.04 1.21 0.58 1r1iA1 ILE 315 HG23 0.27 0.03 -0.08 -0.04 0.93 1.10 1r1iA1 ILE 315 HD13 -0.11 0.00 -0.07 -0.04 0.88 0.67 1r1iA1 ASN 316 H 0.14 0.38 0.15 -0.55 8.53 8.65 1r1iA1 ASN 316 HA 0.09 -0.01 0.32 -0.75 4.76 4.41 1r1iA1 ASN 316 HB2 0.65 -0.17 -0.27 -0.04 2.88 3.04 1r1iA1 ASN 316 HB3 0.35 0.30 0.19 -0.04 2.79 3.58 1r1iA1 ASN 316 HD21 0.22 0.04 0.07 -0.04 7.03 7.33 1r1iA1 ASN 316 HD22 0.37 0.08 0.02 -0.04 7.74 8.17 1r1iA1 GLY 317 H 0.08 0.14 -0.31 -0.55 8.43 7.80 1r1iA1 GLY 317 HA2 0.07 -0.04 0.04 -0.51 4.01 3.57 1r1iA1 GLY 317 HA3 0.06 0.10 0.53 -0.51 4.01 4.19 1r1iA1 LYS 318 H 0.11 -0.11 -0.28 -0.55 8.42 7.58 1r1iA1 LYS 318 HA 0.06 0.21 0.57 -0.75 4.32 4.41 1r1iA1 LYS 318 HB2 0.10 -0.24 0.11 -0.04 1.87 1.80 1r1iA1 LYS 318 HB3 0.05 0.39 0.26 -0.04 1.79 2.45 1r1iA1 LYS 318 HG2 0.06 0.07 0.10 -0.04 1.46 1.64 1r1iA1 LYS 318 HG3 -0.02 -0.20 -0.01 -0.04 1.46 1.19 1r1iA1 LYS 318 HD2 0.01 0.12 0.06 -0.04 1.69 1.83 1r1iA1 LYS 318 HD3 0.03 0.07 0.11 -0.04 1.68 1.84 1r1iA1 LYS 318 HE2 -0.03 0.05 0.08 -0.04 2.99 3.04 1r1iA1 LYS 318 HE3 -0.09 -0.17 0.08 -0.04 2.99 2.77 1r1iA1 PRO 319 HA 0.09 -0.21 0.40 -0.51 4.44 4.22 1r1iA1 PRO 319 HB2 0.11 0.04 0.05 -0.04 2.28 2.44 1r1iA1 PRO 319 HB3 0.08 -0.03 -0.05 -0.04 2.02 1.98 1r1iA1 PRO 319 HG2 0.07 0.05 -0.02 -0.04 2.03 2.08 1r1iA1 PRO 319 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 1r1iA1 PRO 319 HD2 0.04 0.04 -0.03 -0.04 3.68 3.68 1r1iA1 PRO 319 HD3 0.04 0.22 0.30 -0.04 3.65 4.17 1r1iA1 PHE 320 H 0.19 0.78 0.46 -0.55 8.34 9.22 1r1iA1 PHE 320 HA -0.14 -0.01 0.24 -0.75 4.62 3.96 1r1iA1 PHE 320 HB2 -0.16 -0.09 0.08 -0.04 3.15 2.94 1r1iA1 PHE 320 HB3 -0.13 0.01 0.24 -0.04 3.06 3.14 1r1iA1 PHE 320 HD2 -0.77 -0.01 -0.12 -0.04 7.28 6.34 1r1iA1 PHE 320 HE2 -2.11 -0.00 -0.20 -0.04 7.38 5.03 1r1iA1 PHE 320 HZ -2.58 0.09 -0.14 -0.04 7.32 4.65 1r1iA1 SER 321 H -0.88 0.14 0.18 -0.55 8.46 7.34 1r1iA1 SER 321 HA -0.07 0.28 1.10 -0.75 4.49 5.05 1r1iA1 SER 321 HB2 -0.08 0.17 0.09 -0.04 3.95 4.08 1r1iA1 SER 321 HB3 -0.23 0.08 0.22 -0.04 3.93 3.96 1r1iA1 TRP 322 H 0.30 0.33 0.14 -0.55 7.97 8.20 1r1iA1 TRP 322 HA 0.16 0.08 0.24 -0.75 4.62 4.36 1r1iA1 TRP 322 HB2 0.09 0.04 0.09 -0.04 3.23 3.41 1r1iA1 TRP 322 HB3 0.16 0.03 0.01 -0.04 3.23 3.39 1r1iA1 TRP 322 HD1 0.20 0.03 0.00 -0.04 7.22 7.40 1r1iA1 TRP 322 HE1 0.27 0.22 0.03 -0.04 10.20 10.67 1r1iA1 TRP 322 HE3 0.47 -0.04 -0.07 -0.04 7.59 7.90 1r1iA1 TRP 322 HZ2 -0.04 0.07 -0.10 -0.04 7.44 7.33 1r1iA1 TRP 322 HZ3 0.36 0.04 -0.14 -0.04 7.13 7.34 1r1iA1 TRP 322 HH2 0.00 0.02 -0.13 -0.04 7.19 7.04 1r1iA1 LEU 323 H 0.10 0.06 -0.27 -0.55 8.37 7.71 1r1iA1 LEU 323 HA 0.06 0.16 0.49 -0.75 4.35 4.29 1r1iA1 LEU 323 HB2 0.06 -0.02 0.02 -0.04 1.64 1.66 1r1iA1 LEU 323 HB3 0.02 -0.00 0.01 -0.04 1.64 1.63 1r1iA1 LEU 323 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 1r1iA1 LEU 323 HD13 -0.01 0.12 0.15 -0.04 0.93 1.15 1r1iA1 LEU 323 HD23 0.02 -0.05 -0.05 -0.04 0.89 0.77 1r1iA1 ASN 324 H -0.06 0.03 -0.13 -0.55 8.53 7.82 1r1iA1 ASN 324 HA -0.06 0.11 0.58 -0.75 4.76 4.63 1r1iA1 ASN 324 HB2 -0.14 -0.05 0.19 -0.04 2.88 2.85 1r1iA1 ASN 324 HB3 -0.23 0.07 0.23 -0.04 2.79 2.82 1r1iA1 ASN 324 HD21 -0.11 0.05 0.02 -0.04 7.03 6.95 1r1iA1 ASN 324 HD22 -0.19 -0.05 0.07 -0.04 7.74 7.53 1r1iA1 PHE 325 H -0.08 0.44 -0.08 -0.55 8.34 8.07 1r1iA1 PHE 325 HA -0.14 0.08 0.09 -0.75 4.62 3.90 1r1iA1 PHE 325 HB2 -0.23 -0.12 0.07 -0.04 3.15 2.83 1r1iA1 PHE 325 HB3 -0.61 0.02 0.07 -0.04 3.06 2.50 1r1iA1 PHE 325 HD2 -0.10 0.04 -0.03 -0.04 7.28 7.16 1r1iA1 PHE 325 HE2 0.18 0.04 -0.12 -0.04 7.38 7.44 1r1iA1 PHE 325 HZ 0.14 0.08 -0.14 -0.04 7.32 7.37 1r1iA1 THR 326 H -0.09 0.46 -0.17 -0.55 8.28 7.94 1r1iA1 THR 326 HA -0.44 0.12 0.56 -0.75 4.39 3.87 1r1iA1 THR 326 HB -0.04 -0.00 0.06 -0.04 4.32 4.30 1r1iA1 THR 326 HG23 -0.09 -0.01 -0.03 -0.04 1.22 1.04 1r1iA1 ASN 327 H -0.08 0.38 -0.38 -0.55 8.53 7.90 1r1iA1 ASN 327 HA -0.06 0.04 0.72 -0.75 4.76 4.70 1r1iA1 ASN 327 HB2 -0.04 0.40 0.32 -0.04 2.88 3.51 1r1iA1 ASN 327 HB3 -0.04 -0.05 0.07 -0.04 2.79 2.73 1r1iA1 ASN 327 HD21 -0.03 -0.61 0.23 -0.04 7.03 6.58 1r1iA1 ASN 327 HD22 -0.04 0.10 0.16 -0.04 7.74 7.92 1r1iA1 GLU 328 H -0.06 0.93 0.15 -0.55 8.60 9.07 1r1iA1 GLU 328 HA -0.03 0.05 0.39 -0.75 4.29 3.94 1r1iA1 GLU 328 HB2 -0.03 -0.02 -0.14 -0.04 2.09 1.86 1r1iA1 GLU 328 HB3 -0.01 0.04 -0.11 -0.04 1.99 1.87 1r1iA1 GLU 328 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 1r1iA1 GLU 328 HG3 -0.03 -0.10 -0.07 -0.04 2.34 2.10 1r1iA1 ILE 329 H -0.14 0.15 -0.67 -0.55 8.25 7.05 1r1iA1 ILE 329 HA -0.06 0.27 0.95 -0.75 4.18 4.59 1r1iA1 ILE 329 HB -0.21 0.02 0.13 -0.04 1.89 1.80 1r1iA1 ILE 329 HG12 -0.05 0.00 0.06 -0.04 1.49 1.46 1r1iA1 ILE 329 HG13 -0.05 0.04 0.04 -0.04 1.21 1.21 1r1iA1 ILE 329 HG23 -0.08 -0.01 -0.25 -0.04 0.93 0.55 1r1iA1 ILE 329 HD13 -0.25 0.03 -0.02 -0.04 0.88 0.60 1r1iA1 MET 330 H -0.10 0.46 0.07 -0.55 8.47 8.35 1r1iA1 MET 330 HA -0.06 0.06 0.10 -0.75 4.52 3.86 1r1iA1 MET 330 HB2 -0.06 0.07 0.09 -0.04 2.15 2.21 1r1iA1 MET 330 HB3 -0.05 -0.09 0.01 -0.04 2.03 1.86 1r1iA1 MET 330 HG2 -0.10 0.06 0.10 -0.04 2.63 2.64 1r1iA1 MET 330 HG3 -0.08 -0.07 0.01 -0.04 2.56 2.38 1r1iA1 MET 330 HE3 -0.05 -0.01 0.03 -0.04 2.10 2.03 1r1iA1 SER 331 H -0.05 0.59 -0.13 -0.55 8.46 8.32 1r1iA1 SER 331 HA -0.03 -0.13 0.75 -0.75 4.49 4.33 1r1iA1 SER 331 HB2 -0.03 -0.10 0.16 -0.04 3.95 3.95 1r1iA1 SER 331 HB3 -0.03 0.16 0.15 -0.04 3.93 4.17 1r1iA1 THR 332 H -0.04 0.18 -1.10 -0.55 8.28 6.77 1r1iA1 THR 332 HA -0.03 0.09 0.63 -0.75 4.39 4.32 1r1iA1 THR 332 HB -0.05 0.39 0.12 -0.04 4.32 4.74 1r1iA1 THR 332 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.07 1r1iA1 VAL 333 H -0.04 0.39 0.13 -0.55 8.24 8.17 1r1iA1 VAL 333 HA -0.03 0.13 -0.38 -0.75 4.13 3.10 1r1iA1 VAL 333 HB -0.04 0.09 0.24 -0.04 2.12 2.37 1r1iA1 VAL 333 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.86 1r1iA1 VAL 333 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.94 1r1iA1 ASN 334 H -0.03 0.13 -0.28 -0.55 8.53 7.81 1r1iA1 ASN 334 HA -0.02 0.00 0.37 -0.75 4.76 4.35 1r1iA1 ASN 334 HB2 -0.02 -0.01 -0.10 -0.04 2.88 2.72 1r1iA1 ASN 334 HB3 -0.02 0.02 0.11 -0.04 2.79 2.87 1r1iA1 ASN 334 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.94 1r1iA1 ASN 334 HD22 -0.02 0.06 0.01 -0.04 7.74 7.75 1r1iA1 ILE 335 H -0.03 0.21 -0.47 -0.55 8.25 7.41 1r1iA1 ILE 335 HA -0.02 0.15 0.85 -0.75 4.18 4.40 1r1iA1 ILE 335 HB -0.03 0.09 0.00 -0.04 1.89 1.91 1r1iA1 ILE 335 HG12 -0.02 -0.09 0.09 -0.04 1.49 1.42 1r1iA1 ILE 335 HG13 -0.02 0.15 0.05 -0.04 1.21 1.35 1r1iA1 ILE 335 HG23 -0.03 -0.08 -0.24 -0.04 0.93 0.55 1r1iA1 ILE 335 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1r1iA1 SER 336 H -0.02 0.21 0.12 -0.55 8.46 8.21 1r1iA1 SER 336 HA -0.02 0.12 0.22 -0.75 4.49 4.05 1r1iA1 SER 336 HB2 -0.02 -0.03 -0.02 -0.04 3.95 3.84 1r1iA1 SER 336 HB3 -0.02 0.01 -0.06 -0.04 3.93 3.82 1r1iA1 ILE 337 H -0.02 0.20 0.09 -0.55 8.25 7.97 1r1iA1 ILE 337 HA -0.02 0.13 1.06 -0.75 4.18 4.60 1r1iA1 ILE 337 HB -0.04 0.03 -0.02 -0.04 1.89 1.82 1r1iA1 ILE 337 HG12 -0.04 0.04 -0.42 -0.04 1.49 1.02 1r1iA1 ILE 337 HG13 -0.05 0.02 -0.13 -0.04 1.21 1.01 1r1iA1 ILE 337 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 1r1iA1 ILE 337 HD13 -0.03 0.31 0.06 -0.04 0.88 1.17 1r1iA1 THR 338 H -0.01 0.19 0.19 -0.55 8.28 8.09 1r1iA1 THR 338 HA -0.00 0.25 0.75 -0.75 4.39 4.63 1r1iA1 THR 338 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 1r1iA1 THR 338 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 1r1iA1 ASN 339 H 0.00 0.22 0.12 -0.55 8.53 8.32 1r1iA1 ASN 339 HA 0.01 0.05 0.04 -0.75 4.76 4.12 1r1iA1 ASN 339 HB2 0.01 0.02 0.13 -0.04 2.88 3.01 1r1iA1 ASN 339 HB3 0.01 0.05 0.07 -0.04 2.79 2.88 1r1iA1 ASN 339 HD21 0.04 0.05 -0.02 -0.04 7.03 7.06 1r1iA1 ASN 339 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 1r1iA1 GLU 340 H -0.01 0.12 -0.78 -0.55 8.60 7.39 1r1iA1 GLU 340 HA -0.01 0.11 0.78 -0.75 4.29 4.41 1r1iA1 GLU 340 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 1r1iA1 GLU 340 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 1r1iA1 GLU 340 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.26 1r1iA1 GLU 340 HG3 -0.01 -0.15 -0.17 -0.04 2.34 1.97 1r1iA1 GLU 341 H -0.01 0.65 0.29 -0.55 8.60 8.98 1r1iA1 GLU 341 HA -0.03 0.05 0.73 -0.75 4.29 4.29 1r1iA1 GLU 341 HB2 -0.02 0.09 0.20 -0.04 2.09 2.32 1r1iA1 GLU 341 HB3 -0.03 -0.15 0.03 -0.04 1.99 1.79 1r1iA1 GLU 341 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1r1iA1 GLU 341 HG3 -0.05 0.23 0.03 -0.04 2.34 2.51 1r1iA1 ASP 342 H -0.04 0.12 0.22 -0.55 8.40 8.16 1r1iA1 ASP 342 HA -0.06 0.12 0.64 -0.75 4.63 4.57 1r1iA1 ASP 342 HB2 -0.05 0.01 0.15 -0.04 2.71 2.78 1r1iA1 ASP 342 HB3 -0.07 -0.02 -0.03 -0.04 2.70 2.53 1r1iA1 VAL 343 H -0.12 0.19 0.34 -0.55 8.24 8.10 1r1iA1 VAL 343 HA -0.22 0.19 0.82 -0.75 4.13 4.17 1r1iA1 VAL 343 HB -0.14 -0.04 -0.12 -0.04 2.12 1.78 1r1iA1 VAL 343 HG13 -0.18 0.01 -0.36 -0.04 0.97 0.40 1r1iA1 VAL 343 HG23 -0.09 -0.03 -0.45 -0.04 0.95 0.34 1r1iA1 VAL 344 H -0.47 0.48 0.24 -0.55 8.24 7.93 1r1iA1 VAL 344 HA -0.44 0.10 0.70 -0.75 4.13 3.74 1r1iA1 VAL 344 HB -0.98 0.04 0.11 -0.04 2.12 1.25 1r1iA1 VAL 344 HG13 -0.70 -0.01 -0.27 -0.04 0.97 -0.06 1r1iA1 VAL 344 HG23 -0.62 -0.02 -0.06 -0.04 0.95 0.20 1r1iA1 VAL 345 H -0.24 0.74 0.32 -0.55 8.24 8.51 1r1iA1 VAL 345 HA -0.19 0.12 0.95 -0.75 4.13 4.25 1r1iA1 VAL 345 HB -0.11 0.19 0.25 -0.04 2.12 2.42 1r1iA1 VAL 345 HG13 -0.11 -0.04 -0.22 -0.04 0.97 0.55 1r1iA1 VAL 345 HG23 -0.19 -0.01 -0.11 -0.04 0.95 0.60 1r1iA1 TYR 346 H 0.02 0.65 0.38 -0.55 8.29 8.79 1r1iA1 TYR 346 HA 0.01 0.35 0.77 -0.75 4.56 4.94 1r1iA1 TYR 346 HB2 0.09 0.02 0.13 -0.04 3.06 3.26 1r1iA1 TYR 346 HB3 0.06 -0.02 0.10 -0.04 2.98 3.08 1r1iA1 TYR 346 HD2 0.16 0.12 -0.18 -0.04 7.15 7.20 1r1iA1 TYR 346 HE2 0.24 -0.03 -0.15 -0.04 6.85 6.87 1r1iA1 ALA 347 H 0.03 0.10 -0.09 -0.55 8.40 7.90 1r1iA1 ALA 347 HA 0.06 0.27 0.94 -0.75 4.34 4.85 1r1iA1 ALA 347 HB3 0.11 -0.00 0.03 -0.04 1.41 1.50 1r1iA1 PRO 348 HA -0.81 0.07 0.40 -0.51 4.44 3.59 1r1iA1 PRO 348 HB2 0.09 -0.09 0.11 -0.04 2.28 2.34 1r1iA1 PRO 348 HB3 0.21 0.07 0.06 -0.04 2.02 2.31 1r1iA1 PRO 348 HG2 0.05 0.12 0.01 -0.04 2.03 2.17 1r1iA1 PRO 348 HG3 0.05 0.13 0.03 -0.04 2.03 2.20 1r1iA1 PRO 348 HD2 0.04 0.31 -0.94 -0.04 3.68 3.05 1r1iA1 PRO 348 HD3 -0.04 0.09 -0.31 -0.04 3.65 3.35 1r1iA1 GLU 349 H 0.03 0.20 -0.14 -0.55 8.60 8.14 1r1iA1 GLU 349 HA 0.14 0.04 0.35 -0.75 4.29 4.05 1r1iA1 GLU 349 HB2 0.07 0.13 -0.07 -0.04 2.09 2.17 1r1iA1 GLU 349 HB3 0.08 0.02 0.07 -0.04 1.99 2.13 1r1iA1 GLU 349 HG2 0.07 -0.09 0.09 -0.04 2.34 2.38 1r1iA1 GLU 349 HG3 0.06 0.02 0.02 -0.04 2.34 2.39 1r1iA1 TYR 350 H 0.09 0.11 -0.32 -0.55 8.29 7.61 1r1iA1 TYR 350 HA -0.01 0.26 0.40 -0.75 4.56 4.46 1r1iA1 TYR 350 HB2 -0.01 -0.03 0.13 -0.04 3.06 3.11 1r1iA1 TYR 350 HB3 -0.04 0.05 0.14 -0.04 2.98 3.09 1r1iA1 TYR 350 HD2 -0.00 0.05 -0.24 -0.04 7.15 6.91 1r1iA1 TYR 350 HE2 -0.00 0.11 0.07 -0.04 6.85 6.99 1r1iA1 LEU 351 H -0.22 0.54 -0.20 -0.55 8.37 7.95 1r1iA1 LEU 351 HA -0.28 0.05 0.55 -0.75 4.35 3.91 1r1iA1 LEU 351 HB2 -0.43 0.07 -0.04 -0.04 1.64 1.19 1r1iA1 LEU 351 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 1r1iA1 LEU 351 HG -0.32 0.29 -0.01 -0.04 1.64 1.56 1r1iA1 LEU 351 HD13 -0.57 -0.02 -0.10 -0.04 0.93 0.20 1r1iA1 LEU 351 HD23 0.18 -0.03 -0.19 -0.04 0.89 0.81 1r1iA1 THR 352 H 0.03 0.41 0.06 -0.55 8.28 8.22 1r1iA1 THR 352 HA 0.33 0.05 0.54 -0.75 4.39 4.56 1r1iA1 THR 352 HB 0.17 0.14 0.13 -0.04 4.32 4.72 1r1iA1 THR 352 HG23 0.09 -0.01 0.03 -0.04 1.22 1.28 1r1iA1 LYS 353 H -0.07 0.21 -0.92 -0.55 8.42 7.08 1r1iA1 LYS 353 HA 0.01 0.02 -0.11 -0.75 4.32 3.48 1r1iA1 LYS 353 HB2 0.02 0.20 0.10 -0.04 1.87 2.15 1r1iA1 LYS 353 HB3 -0.07 0.14 0.10 -0.04 1.79 1.91 1r1iA1 LYS 353 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 1r1iA1 LYS 353 HG3 0.01 -0.07 0.06 -0.04 1.46 1.41 1r1iA1 LYS 353 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.61 1r1iA1 LYS 353 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 1r1iA1 LYS 353 HE2 0.04 0.06 -0.02 -0.04 2.99 3.03 1r1iA1 LYS 353 HE3 0.04 -0.08 -0.02 -0.04 2.99 2.88 1r1iA1 LEU 354 H -0.16 0.17 -0.13 -0.55 8.37 7.71 1r1iA1 LEU 354 HA -0.11 0.05 0.49 -0.75 4.35 4.02 1r1iA1 LEU 354 HB2 -0.45 0.26 0.23 -0.04 1.64 1.64 1r1iA1 LEU 354 HB3 -0.17 -0.03 0.01 -0.04 1.64 1.41 1r1iA1 LEU 354 HG -0.14 -0.15 0.04 -0.04 1.64 1.35 1r1iA1 LEU 354 HD13 -0.63 0.03 0.02 -0.04 0.93 0.31 1r1iA1 LEU 354 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.57 1r1iA1 LYS 355 H -0.01 0.42 -0.09 -0.55 8.42 8.19 1r1iA1 LYS 355 HA 0.02 -0.15 0.37 -0.75 4.32 3.80 1r1iA1 LYS 355 HB2 0.06 0.12 0.20 -0.04 1.87 2.21 1r1iA1 LYS 355 HB3 0.05 0.26 0.16 -0.04 1.79 2.21 1r1iA1 LYS 355 HG2 0.03 0.00 -0.40 -0.04 1.46 1.06 1r1iA1 LYS 355 HG3 0.04 -0.15 -0.02 -0.04 1.46 1.29 1r1iA1 LYS 355 HD2 0.04 0.10 0.04 -0.04 1.69 1.82 1r1iA1 LYS 355 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 1r1iA1 LYS 355 HE2 0.06 -0.09 -0.04 -0.04 2.99 2.88 1r1iA1 LYS 355 HE3 0.07 0.15 0.07 -0.04 2.99 3.24 1r1iA1 PRO 356 HA 0.02 0.00 0.36 -0.51 4.44 4.31 1r1iA1 PRO 356 HB2 0.02 0.02 -0.06 -0.04 2.28 2.22 1r1iA1 PRO 356 HB3 0.02 -0.03 0.07 -0.04 2.02 2.03 1r1iA1 PRO 356 HG2 0.01 0.53 -0.02 -0.04 2.03 2.51 1r1iA1 PRO 356 HG3 0.02 0.00 0.01 -0.04 2.03 2.02 1r1iA1 PRO 356 HD2 0.01 -0.09 -0.49 -0.04 3.68 3.06 1r1iA1 PRO 356 HD3 0.03 0.16 0.07 -0.04 3.65 3.86 1r1iA1 ILE 357 H 0.02 0.31 -0.42 -0.55 8.25 7.61 1r1iA1 ILE 357 HA 0.12 0.06 0.64 -0.75 4.18 4.24 1r1iA1 ILE 357 HB 0.02 0.05 0.27 -0.04 1.89 2.19 1r1iA1 ILE 357 HG12 0.07 -0.07 -0.02 -0.04 1.49 1.42 1r1iA1 ILE 357 HG13 0.04 -0.01 -0.01 -0.04 1.21 1.19 1r1iA1 ILE 357 HG23 0.13 -0.03 -0.14 -0.04 0.93 0.85 1r1iA1 ILE 357 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1r1iA1 LEU 358 H 0.04 0.79 0.16 -0.55 8.37 8.82 1r1iA1 LEU 358 HA 0.20 -0.02 0.29 -0.75 4.35 4.06 1r1iA1 LEU 358 HB2 0.01 0.05 -0.06 -0.04 1.64 1.60 1r1iA1 LEU 358 HB3 0.04 -0.12 -0.02 -0.04 1.64 1.51 1r1iA1 LEU 358 HG -0.01 -0.05 -0.03 -0.04 1.64 1.52 1r1iA1 LEU 358 HD13 -0.02 0.06 0.02 -0.04 0.93 0.95 1r1iA1 LEU 358 HD23 -0.12 -0.02 -0.13 -0.04 0.89 0.59 1r1iA1 THR 359 H 0.05 0.48 -0.54 -0.55 8.28 7.73 1r1iA1 THR 359 HA 0.03 0.02 0.47 -0.75 4.39 4.16 1r1iA1 THR 359 HB -0.00 -0.06 -0.06 -0.04 4.32 4.16 1r1iA1 THR 359 HG23 0.02 -0.04 0.02 -0.04 1.22 1.18 1r1iA1 LYS 360 H -0.02 0.63 -0.31 -0.55 8.42 8.17 1r1iA1 LYS 360 HA -0.12 0.11 0.46 -0.75 4.32 4.02 1r1iA1 LYS 360 HB2 -0.41 -0.10 0.17 -0.04 1.87 1.49 1r1iA1 LYS 360 HB3 -0.16 -0.04 0.05 -0.04 1.79 1.61 1r1iA1 LYS 360 HG2 -0.08 0.31 0.22 -0.04 1.46 1.87 1r1iA1 LYS 360 HG3 -0.41 -0.10 0.07 -0.04 1.46 0.98 1r1iA1 LYS 360 HD2 -0.09 -0.12 0.06 -0.04 1.69 1.50 1r1iA1 LYS 360 HD3 -0.03 0.36 0.19 -0.04 1.68 2.15 1r1iA1 LYS 360 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 1r1iA1 LYS 360 HE3 -0.05 -0.06 0.05 -0.04 2.99 2.89 1r1iA1 TYR 361 H 0.06 0.47 -0.32 -0.55 8.29 7.95 1r1iA1 TYR 361 HA -0.04 0.14 1.05 -0.75 4.56 4.95 1r1iA1 TYR 361 HB2 -0.02 0.03 0.03 -0.04 3.06 3.06 1r1iA1 TYR 361 HB3 -0.05 -0.11 0.01 -0.04 2.98 2.79 1r1iA1 TYR 361 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 1r1iA1 TYR 361 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 1r1iA1 SER 362 H 0.04 0.08 0.19 -0.55 8.46 8.23 1r1iA1 SER 362 HA -0.04 0.22 0.61 -0.75 4.49 4.53 1r1iA1 SER 362 HB2 -0.06 0.02 0.17 -0.04 3.95 4.04 1r1iA1 SER 362 HB3 -0.04 0.19 0.18 -0.04 3.93 4.22 1r1iA1 ALA 363 H -0.17 0.28 0.18 -0.55 8.40 8.15 1r1iA1 ALA 363 HA -1.09 0.09 0.52 -0.75 4.34 3.10 1r1iA1 ALA 363 HB3 -0.61 0.05 0.09 -0.04 1.41 0.90 1r1iA1 ARG 364 H -0.20 0.05 -0.25 -0.55 8.46 7.51 1r1iA1 ARG 364 HA -1.00 0.16 0.42 -0.75 4.34 3.16 1r1iA1 ARG 364 HB2 -0.14 0.01 0.04 -0.04 1.90 1.78 1r1iA1 ARG 364 HB3 -0.18 -0.02 0.06 -0.04 1.80 1.63 1r1iA1 ARG 364 HG2 -0.56 -0.02 -0.10 -0.04 1.67 0.94 1r1iA1 ARG 364 HG3 -0.52 -0.02 -0.01 -0.04 1.67 1.08 1r1iA1 ARG 364 HD2 -0.12 0.01 -0.03 -0.04 3.22 3.03 1r1iA1 ARG 364 HD3 -0.20 0.04 -0.16 -0.04 3.22 2.85 1r1iA1 ASP 365 H -0.16 -0.01 -0.08 -0.55 8.40 7.60 1r1iA1 ASP 365 HA -0.10 0.05 0.44 -0.75 4.63 4.27 1r1iA1 ASP 365 HB2 0.03 0.19 0.16 -0.04 2.71 3.06 1r1iA1 ASP 365 HB3 0.11 0.10 0.01 -0.04 2.70 2.88 1r1iA1 LEU 366 H -0.19 0.33 -0.57 -0.55 8.37 7.39 1r1iA1 LEU 366 HA -0.07 0.10 0.24 -0.75 4.35 3.87 1r1iA1 LEU 366 HB2 -0.02 0.10 0.02 -0.04 1.64 1.70 1r1iA1 LEU 366 HB3 0.10 -0.03 -0.05 -0.04 1.64 1.62 1r1iA1 LEU 366 HG -0.04 -0.08 -0.16 -0.04 1.64 1.33 1r1iA1 LEU 366 HD13 0.09 0.05 -0.12 -0.04 0.93 0.91 1r1iA1 LEU 366 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 1r1iA1 GLN 367 H -0.25 0.33 -0.05 -0.55 8.47 7.95 1r1iA1 GLN 367 HA 0.15 0.04 0.41 -0.75 4.36 4.20 1r1iA1 GLN 367 HB2 0.02 0.04 0.10 -0.04 2.15 2.27 1r1iA1 GLN 367 HB3 -0.42 -0.02 0.07 -0.04 2.02 1.61 1r1iA1 GLN 367 HG2 0.51 0.14 -0.05 -0.04 2.40 2.95 1r1iA1 GLN 367 HG3 0.21 0.05 0.04 -0.04 2.39 2.65 1r1iA1 GLN 367 HE21 0.24 -0.03 -0.08 -0.04 6.97 7.06 1r1iA1 GLN 367 HE22 0.23 -0.03 0.04 -0.04 7.69 7.89 1r1iA1 ASN 368 H -0.16 0.41 -0.26 -0.55 8.53 7.96 1r1iA1 ASN 368 HA 0.29 0.02 0.50 -0.75 4.76 4.82 1r1iA1 ASN 368 HB2 -0.15 0.22 0.09 -0.04 2.88 2.99 1r1iA1 ASN 368 HB3 -0.04 0.03 -0.09 -0.04 2.79 2.65 1r1iA1 ASN 368 HD21 -0.39 -0.10 0.01 -0.04 7.03 6.52 1r1iA1 ASN 368 HD22 -0.26 0.08 -0.01 -0.04 7.74 7.50 1r1iA1 LEU 369 H 0.05 0.26 -0.21 -0.55 8.37 7.93 1r1iA1 LEU 369 HA 0.30 0.06 0.51 -0.75 4.35 4.48 1r1iA1 LEU 369 HB2 0.02 0.03 0.14 -0.04 1.64 1.80 1r1iA1 LEU 369 HB3 0.06 0.10 0.10 -0.04 1.64 1.87 1r1iA1 LEU 369 HG 0.08 -0.01 -0.09 -0.04 1.64 1.58 1r1iA1 LEU 369 HD13 0.29 -0.02 -0.05 -0.04 0.93 1.11 1r1iA1 LEU 369 HD23 0.02 -0.05 0.03 -0.04 0.89 0.85 1r1iA1 MET 370 H 0.11 0.60 0.02 -0.55 8.47 8.65 1r1iA1 MET 370 HA 0.07 0.04 0.10 -0.75 4.52 3.98 1r1iA1 MET 370 HB2 0.13 0.06 -0.06 -0.04 2.15 2.24 1r1iA1 MET 370 HB3 0.08 -0.02 -0.04 -0.04 2.03 2.01 1r1iA1 MET 370 HG2 0.09 -0.09 -0.01 -0.04 2.63 2.57 1r1iA1 MET 370 HG3 0.12 0.62 0.19 -0.04 2.56 3.44 1r1iA1 MET 370 HE3 0.36 -0.06 -0.38 -0.04 2.10 1.98 1r1iA1 SER 371 H 0.15 0.62 -0.09 -0.55 8.46 8.60 1r1iA1 SER 371 HA 0.03 0.05 0.52 -0.75 4.49 4.34 1r1iA1 SER 371 HB2 0.23 0.39 0.24 -0.04 3.95 4.76 1r1iA1 SER 371 HB3 0.01 -0.14 -0.03 -0.04 3.93 3.74 1r1iA1 TRP 372 H 0.22 0.37 -0.50 -0.55 7.97 7.52 1r1iA1 TRP 372 HA -0.80 -0.01 0.52 -0.75 4.62 3.58 1r1iA1 TRP 372 HB2 0.16 -0.10 0.11 -0.04 3.23 3.36 1r1iA1 TRP 372 HB3 0.13 0.45 0.26 -0.04 3.23 4.03 1r1iA1 TRP 372 HD1 -0.00 0.04 -0.09 -0.04 7.22 7.13 1r1iA1 TRP 372 HE1 -0.15 -0.03 -0.06 -0.04 10.20 9.91 1r1iA1 TRP 372 HE3 -0.50 -0.00 0.02 -0.04 7.59 7.07 1r1iA1 TRP 372 HZ2 -0.22 0.03 0.01 -0.04 7.44 7.22 1r1iA1 TRP 372 HZ3 -0.73 0.04 -0.14 -0.04 7.13 6.26 1r1iA1 TRP 372 HH2 -1.32 0.01 -0.11 -0.04 7.19 5.73 1r1iA1 ARG 373 H -0.14 0.30 -0.64 -0.55 8.46 7.43 1r1iA1 ARG 373 HA -0.70 0.12 0.79 -0.75 4.34 3.80 1r1iA1 ARG 373 HB2 -0.05 0.11 0.03 -0.04 1.90 1.95 1r1iA1 ARG 373 HB3 -0.09 0.01 -0.12 -0.04 1.80 1.56 1r1iA1 ARG 373 HG2 -0.00 0.02 -0.15 -0.04 1.67 1.49 1r1iA1 ARG 373 HG3 0.06 -0.06 -0.13 -0.04 1.67 1.49 1r1iA1 ARG 373 HD2 -0.09 0.03 -0.03 -0.04 3.22 3.08 1r1iA1 ARG 373 HD3 0.20 -0.13 -0.06 -0.04 3.22 3.18 1r1iA1 PHE 374 H -0.04 0.36 -0.05 -0.55 8.34 8.05 1r1iA1 PHE 374 HA -0.19 0.14 0.69 -0.75 4.62 4.51 1r1iA1 PHE 374 HB2 -0.14 0.04 0.08 -0.04 3.15 3.09 1r1iA1 PHE 374 HB3 -0.23 0.08 0.04 -0.04 3.06 2.90 1r1iA1 PHE 374 HD2 -0.22 -0.00 0.01 -0.04 7.28 7.02 1r1iA1 PHE 374 HE2 -0.55 0.03 -0.05 -0.04 7.38 6.76 1r1iA1 PHE 374 HZ -0.24 0.04 -0.05 -0.04 7.32 7.03 1r1iA1 ILE 375 H -0.44 0.23 -0.30 -0.55 8.25 7.19 1r1iA1 ILE 375 HA -0.52 0.04 -0.03 -0.75 4.18 2.91 1r1iA1 ILE 375 HB -0.67 0.03 0.08 -0.04 1.89 1.29 1r1iA1 ILE 375 HG12 -0.39 -0.07 -0.09 -0.04 1.49 0.90 1r1iA1 ILE 375 HG13 -0.41 0.04 -0.06 -0.04 1.21 0.74 1r1iA1 ILE 375 HG23 -0.39 -0.01 -0.25 -0.04 0.93 0.24 1r1iA1 ILE 375 HD13 -0.96 -0.01 -0.19 -0.04 0.88 -0.32 1r1iA1 MET 376 H -0.87 0.22 -0.38 -0.55 8.47 6.89 1r1iA1 MET 376 HA -0.65 0.00 0.34 -0.75 4.52 3.46 1r1iA1 MET 376 HB2 -1.04 0.15 0.02 -0.04 2.15 1.24 1r1iA1 MET 376 HB3 -0.36 -0.00 -0.05 -0.04 2.03 1.58 1r1iA1 MET 376 HG2 -0.08 -0.02 -0.12 -0.04 2.63 2.37 1r1iA1 MET 376 HG3 -0.76 -0.06 0.01 -0.04 2.56 1.71 1r1iA1 MET 376 HE3 0.11 -0.01 0.01 -0.04 2.10 2.16 1r1iA1 ASP 377 H -0.23 0.29 -0.40 -0.55 8.40 7.51 1r1iA1 ASP 377 HA -0.03 0.02 0.17 -0.75 4.63 4.03 1r1iA1 ASP 377 HB2 -0.04 0.09 -0.01 -0.04 2.71 2.71 1r1iA1 ASP 377 HB3 -0.00 -0.02 0.00 -0.04 2.70 2.63 1r1iA1 LEU 378 H -0.31 0.34 -0.32 -0.55 8.37 7.54 1r1iA1 LEU 378 HA -0.22 0.04 0.17 -0.75 4.35 3.59 1r1iA1 LEU 378 HB2 -0.41 0.08 0.02 -0.04 1.64 1.29 1r1iA1 LEU 378 HB3 -0.11 -0.08 -0.09 -0.04 1.64 1.32 1r1iA1 LEU 378 HG -0.74 0.05 -0.06 -0.04 1.64 0.85 1r1iA1 LEU 378 HD13 -1.36 -0.01 -0.16 -0.04 0.93 -0.64 1r1iA1 LEU 378 HD23 -0.52 -0.01 -0.08 -0.04 0.89 0.24 1r1iA1 VAL 379 H -0.09 0.52 -0.57 -0.55 8.24 7.55 1r1iA1 VAL 379 HA -0.03 -0.06 0.01 -0.75 4.13 3.29 1r1iA1 VAL 379 HB 0.03 0.24 0.08 -0.04 2.12 2.43 1r1iA1 VAL 379 HG13 0.28 -0.01 -0.18 -0.04 0.97 1.02 1r1iA1 VAL 379 HG23 0.28 -0.06 -0.10 -0.04 0.95 1.03 1r1iA1 SER 380 H 0.04 0.36 -0.31 -0.55 8.46 8.00 1r1iA1 SER 380 HA 0.08 0.02 0.41 -0.75 4.49 4.25 1r1iA1 SER 380 HB2 0.03 -0.08 0.08 -0.04 3.95 3.95 1r1iA1 SER 380 HB3 0.06 0.00 0.02 -0.04 3.93 3.98 1r1iA1 SER 381 H 0.04 0.68 -0.42 -0.55 8.46 8.22 1r1iA1 SER 381 HA 0.17 0.13 0.80 -0.75 4.49 4.84 1r1iA1 SER 381 HB2 -0.01 0.26 0.11 -0.04 3.95 4.27 1r1iA1 SER 381 HB3 0.04 -0.15 0.13 -0.04 3.93 3.90 1r1iA1 LEU 382 H 0.08 0.26 -0.48 -0.55 8.37 7.68 1r1iA1 LEU 382 HA 0.05 0.18 0.84 -0.75 4.35 4.67 1r1iA1 LEU 382 HB2 -0.05 0.02 0.03 -0.04 1.64 1.60 1r1iA1 LEU 382 HB3 -0.13 0.08 0.20 -0.04 1.64 1.75 1r1iA1 LEU 382 HG 0.02 0.07 -0.39 -0.04 1.64 1.29 1r1iA1 LEU 382 HD13 -0.53 -0.03 -0.07 -0.04 0.93 0.26 1r1iA1 LEU 382 HD23 -0.16 0.06 -0.15 -0.04 0.89 0.60 1r1iA1 SER 383 H 0.12 0.19 0.11 -0.55 8.46 8.33 1r1iA1 SER 383 HA 0.06 0.11 0.03 -0.75 4.49 3.93 1r1iA1 SER 383 HB2 0.08 -0.18 0.16 -0.04 3.95 3.97 1r1iA1 SER 383 HB3 0.08 0.20 0.24 -0.04 3.93 4.41 1r1iA1 ARG 384 H 0.05 0.17 0.16 -0.55 8.46 8.28 1r1iA1 ARG 384 HA 0.04 0.11 0.49 -0.75 4.34 4.22 1r1iA1 ARG 384 HB2 0.02 0.03 0.19 -0.04 1.90 2.09 1r1iA1 ARG 384 HB3 0.03 -0.00 0.08 -0.04 1.80 1.86 1r1iA1 ARG 384 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 1r1iA1 ARG 384 HG3 0.02 0.00 -0.05 -0.04 1.67 1.59 1r1iA1 ARG 384 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1r1iA1 ARG 384 HD3 0.03 -0.04 0.15 -0.04 3.22 3.31 1r1iA1 THR 385 H 0.06 0.06 -0.28 -0.55 8.28 7.58 1r1iA1 THR 385 HA 0.00 0.04 0.07 -0.75 4.39 3.75 1r1iA1 THR 385 HB -0.10 0.07 -0.07 -0.04 4.32 4.17 1r1iA1 THR 385 HG23 -0.03 0.01 0.01 -0.04 1.22 1.17 1r1iA1 TYR 386 H 0.24 0.08 -0.37 -0.55 8.29 7.70 1r1iA1 TYR 386 HA 0.09 0.06 0.66 -0.75 4.56 4.62 1r1iA1 TYR 386 HB2 0.05 0.04 0.01 -0.04 3.06 3.12 1r1iA1 TYR 386 HB3 0.08 0.11 -0.06 -0.04 2.98 3.07 1r1iA1 TYR 386 HD2 0.05 -0.04 -0.05 -0.04 7.15 7.07 1r1iA1 TYR 386 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.76 1r1iA1 LYS 387 H 0.16 0.47 -0.11 -0.55 8.42 8.38 1r1iA1 LYS 387 HA 0.14 0.05 0.19 -0.75 4.32 3.94 1r1iA1 LYS 387 HB2 0.06 -0.07 0.20 -0.04 1.87 2.01 1r1iA1 LYS 387 HB3 0.05 -0.08 -0.04 -0.04 1.79 1.67 1r1iA1 LYS 387 HG2 0.07 -0.05 0.04 -0.04 1.46 1.47 1r1iA1 LYS 387 HG3 0.09 0.18 -0.08 -0.04 1.46 1.61 1r1iA1 LYS 387 HD2 0.02 -0.17 -0.02 -0.04 1.69 1.49 1r1iA1 LYS 387 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1r1iA1 LYS 387 HE2 0.05 0.22 -0.18 -0.04 2.99 3.04 1r1iA1 LYS 387 HE3 0.01 -0.25 -0.07 -0.04 2.99 2.63 1r1iA1 GLU 388 H 0.06 0.58 -0.00 -0.55 8.60 8.69 1r1iA1 GLU 388 HA 0.02 -0.07 0.37 -0.75 4.29 3.86 1r1iA1 GLU 388 HB2 0.02 -0.08 0.01 -0.04 2.09 2.00 1r1iA1 GLU 388 HB3 0.02 0.23 -0.05 -0.04 1.99 2.16 1r1iA1 GLU 388 HG2 0.02 -0.04 -0.38 -0.04 2.34 1.89 1r1iA1 GLU 388 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.23 1r1iA1 SER 389 H 0.12 0.52 -0.86 -0.55 8.46 7.70 1r1iA1 SER 389 HA 0.11 -0.09 0.07 -0.75 4.49 3.83 1r1iA1 SER 389 HB2 0.49 -0.14 0.06 -0.04 3.95 4.32 1r1iA1 SER 389 HB3 0.19 -0.03 0.09 -0.04 3.93 4.14 1r1iA1 ARG 390 H -0.02 0.41 -0.91 -0.55 8.46 7.39 1r1iA1 ARG 390 HA -1.00 0.06 0.11 -0.75 4.34 2.75 1r1iA1 ARG 390 HB2 -0.07 0.02 -0.13 -0.04 1.90 1.68 1r1iA1 ARG 390 HB3 0.01 0.30 -0.01 -0.04 1.80 2.06 1r1iA1 ARG 390 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.54 1r1iA1 ARG 390 HG3 -0.16 -0.07 0.02 -0.04 1.67 1.42 1r1iA1 ARG 390 HD2 0.23 0.06 -0.08 -0.04 3.22 3.38 1r1iA1 ARG 390 HD3 0.10 -0.03 -0.07 -0.04 3.22 3.18 1r1iA1 ASN 391 H -0.04 0.56 0.10 -0.55 8.53 8.61 1r1iA1 ASN 391 HA -0.01 0.09 0.50 -0.75 4.76 4.59 1r1iA1 ASN 391 HB2 -0.00 -0.00 0.17 -0.04 2.88 3.00 1r1iA1 ASN 391 HB3 0.00 0.00 -0.03 -0.04 2.79 2.72 1r1iA1 ASN 391 HD21 0.00 -0.07 0.05 -0.04 7.03 6.97 1r1iA1 ASN 391 HD22 0.01 0.04 0.09 -0.04 7.74 7.84 1r1iA1 ALA 392 H -0.01 0.25 -0.01 -0.55 8.40 8.08 1r1iA1 ALA 392 HA 0.02 0.06 0.02 -0.75 4.34 3.68 1r1iA1 ALA 392 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1r1iA1 PHE 393 H 0.05 0.10 -0.74 -0.55 8.34 7.20 1r1iA1 PHE 393 HA 0.03 0.01 0.20 -0.75 4.62 4.11 1r1iA1 PHE 393 HB2 -0.08 0.05 -0.04 -0.04 3.15 3.04 1r1iA1 PHE 393 HB3 -0.30 0.11 -0.04 -0.04 3.06 2.80 1r1iA1 PHE 393 HD2 0.15 -0.02 -0.20 -0.04 7.28 7.18 1r1iA1 PHE 393 HE2 0.13 0.04 -0.06 -0.04 7.38 7.45 1r1iA1 PHE 393 HZ -0.17 0.10 -0.11 -0.04 7.32 7.10 1r1iA1 ARG 394 H 0.02 0.51 -0.09 -0.55 8.46 8.35 1r1iA1 ARG 394 HA -0.04 0.12 0.91 -0.75 4.34 4.57 1r1iA1 ARG 394 HB2 0.22 -0.06 0.06 -0.04 1.90 2.09 1r1iA1 ARG 394 HB3 0.10 0.07 0.06 -0.04 1.80 1.99 1r1iA1 ARG 394 HG2 0.02 0.12 0.04 -0.04 1.67 1.80 1r1iA1 ARG 394 HG3 0.03 0.06 -0.00 -0.04 1.67 1.71 1r1iA1 ARG 394 HD2 -0.00 -0.07 -0.15 -0.04 3.22 2.96 1r1iA1 ARG 394 HD3 -0.02 -0.03 -0.14 -0.04 3.22 2.99 1r1iA1 LYS 395 H 0.01 0.54 -0.06 -0.55 8.42 8.35 1r1iA1 LYS 395 HA 0.03 -0.04 0.66 -0.75 4.32 4.21 1r1iA1 LYS 395 HB2 0.01 0.11 0.03 -0.04 1.87 1.98 1r1iA1 LYS 395 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 1r1iA1 LYS 395 HG2 0.01 -0.10 -0.12 -0.04 1.46 1.21 1r1iA1 LYS 395 HG3 0.01 0.16 -0.31 -0.04 1.46 1.28 1r1iA1 LYS 395 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 1r1iA1 LYS 395 HD3 0.01 -0.05 -0.10 -0.04 1.68 1.49 1r1iA1 LYS 395 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 1r1iA1 LYS 395 HE3 0.00 0.06 -0.13 -0.04 2.99 2.89 1r1iA1 ALA 396 H -0.02 0.64 -0.14 -0.55 8.40 8.34 1r1iA1 ALA 396 HA -0.00 0.02 0.48 -0.75 4.34 4.08 1r1iA1 ALA 396 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 1r1iA1 LEU 397 H -0.22 0.17 -0.43 -0.55 8.37 7.35 1r1iA1 LEU 397 HA -0.20 0.13 0.71 -0.75 4.35 4.25 1r1iA1 LEU 397 HB2 -0.72 0.02 0.14 -0.04 1.64 1.05 1r1iA1 LEU 397 HB3 -0.99 -0.03 0.02 -0.04 1.64 0.59 1r1iA1 LEU 397 HG -0.90 0.31 0.10 -0.04 1.64 1.11 1r1iA1 LEU 397 HD13 -0.75 -0.01 -0.01 -0.04 0.93 0.11 1r1iA1 LEU 397 HD23 -0.40 -0.03 -0.06 -0.04 0.89 0.36 1r1iA1 TYR 398 H -0.02 0.34 -0.02 -0.55 8.29 8.04 1r1iA1 TYR 398 HA 0.07 0.14 0.80 -0.75 4.56 4.82 1r1iA1 TYR 398 HB2 -0.06 0.16 0.06 -0.04 3.06 3.18 1r1iA1 TYR 398 HB3 -0.10 -0.08 0.03 -0.04 2.98 2.79 1r1iA1 TYR 398 HD2 -0.16 -0.04 0.03 -0.04 7.15 6.94 1r1iA1 TYR 398 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.75 1r1iA1 GLY 399 H 0.05 0.17 0.13 -0.55 8.43 8.24 1r1iA1 GLY 399 HA2 0.03 0.15 0.39 -0.51 4.01 4.08 1r1iA1 GLY 399 HA3 0.06 -0.04 0.42 -0.51 4.01 3.94 1r1iA1 THR 400 H 0.07 0.04 -0.32 -0.55 8.28 7.52 1r1iA1 THR 400 HA 0.00 0.19 0.38 -0.75 4.39 4.20 1r1iA1 THR 400 HB -0.03 0.10 0.07 -0.04 4.32 4.42 1r1iA1 THR 400 HG23 -0.02 0.09 -0.54 -0.04 1.22 0.71 1r1iA1 THR 401 H -0.01 0.43 0.32 -0.55 8.28 8.47 1r1iA1 THR 401 HA -0.00 0.13 0.71 -0.75 4.39 4.47 1r1iA1 THR 401 HB -0.01 -0.05 0.13 -0.04 4.32 4.35 1r1iA1 THR 401 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.16 1r1iA1 SER 402 H -0.03 0.33 0.06 -0.55 8.46 8.29 1r1iA1 SER 402 HA -0.02 0.11 0.68 -0.75 4.49 4.50 1r1iA1 SER 402 HB2 -0.03 -0.00 -0.25 -0.04 3.95 3.63 1r1iA1 SER 402 HB3 -0.04 -0.07 -0.23 -0.04 3.93 3.54 1r1iA1 GLU 403 H -0.04 0.10 0.07 -0.55 8.60 8.19 1r1iA1 GLU 403 HA -0.07 0.23 1.05 -0.75 4.29 4.75 1r1iA1 GLU 403 HB2 -0.04 0.02 0.05 -0.04 2.09 2.08 1r1iA1 GLU 403 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.90 1r1iA1 GLU 403 HG2 -0.06 0.02 -0.00 -0.04 2.34 2.26 1r1iA1 GLU 403 HG3 -0.09 0.29 0.01 -0.04 2.34 2.50 1r1iA1 THR 404 H -0.10 0.17 0.11 -0.55 8.28 7.91 1r1iA1 THR 404 HA -0.13 0.01 0.51 -0.75 4.39 4.02 1r1iA1 THR 404 HB -0.13 0.08 0.09 -0.04 4.32 4.32 1r1iA1 THR 404 HG23 -0.13 0.01 -0.05 -0.04 1.22 1.01 1r1iA1 ALA 405 H -0.25 0.10 0.13 -0.55 8.40 7.83 1r1iA1 ALA 405 HA -0.18 0.08 0.35 -0.75 4.34 3.83 1r1iA1 ALA 405 HB3 -0.60 0.01 0.11 -0.04 1.41 0.89 1r1iA1 THR 406 H -0.11 0.16 0.18 -0.55 8.28 7.97 1r1iA1 THR 406 HA -0.11 0.16 0.31 -0.75 4.39 4.00 1r1iA1 THR 406 HB -0.01 -0.07 0.17 -0.04 4.32 4.37 1r1iA1 THR 406 HG23 -0.09 0.03 -0.10 -0.04 1.22 1.02 1r1iA1 TRP 407 H 0.07 0.07 -0.10 -0.55 7.97 7.46 1r1iA1 TRP 407 HA 0.03 0.12 0.36 -0.75 4.62 4.38 1r1iA1 TRP 407 HB2 0.17 0.06 0.06 -0.04 3.23 3.49 1r1iA1 TRP 407 HB3 0.05 0.03 0.09 -0.04 3.23 3.36 1r1iA1 TRP 407 HD1 0.01 -0.00 0.03 -0.04 7.22 7.22 1r1iA1 TRP 407 HE1 0.01 0.02 0.00 -0.04 10.20 10.19 1r1iA1 TRP 407 HE3 0.07 -0.01 -0.33 -0.04 7.59 7.27 1r1iA1 TRP 407 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.40 1r1iA1 TRP 407 HZ3 0.02 0.11 -0.45 -0.04 7.13 6.76 1r1iA1 TRP 407 HH2 0.02 0.03 -0.11 -0.04 7.19 7.09 1r1iA1 ARG 408 H -0.76 0.07 -0.51 -0.55 8.46 6.71 1r1iA1 ARG 408 HA -0.19 0.07 0.46 -0.75 4.34 3.92 1r1iA1 ARG 408 HB2 -0.62 0.19 0.11 -0.04 1.90 1.53 1r1iA1 ARG 408 HB3 -0.33 0.02 -0.08 -0.04 1.80 1.37 1r1iA1 ARG 408 HG2 -0.55 0.04 -0.01 -0.04 1.67 1.12 1r1iA1 ARG 408 HG3 -2.31 -0.06 -0.05 -0.04 1.67 -0.79 1r1iA1 ARG 408 HD2 -0.53 -0.13 0.04 -0.04 3.22 2.56 1r1iA1 ARG 408 HD3 -0.32 0.05 0.00 -0.04 3.22 2.91 1r1iA1 ARG 409 H -0.17 0.50 -0.04 -0.55 8.46 8.21 1r1iA1 ARG 409 HA -0.05 -0.00 0.21 -0.75 4.34 3.75 1r1iA1 ARG 409 HB2 -0.08 0.06 0.05 -0.04 1.90 1.88 1r1iA1 ARG 409 HB3 -0.03 0.03 -0.05 -0.04 1.80 1.70 1r1iA1 ARG 409 HG2 -0.05 0.02 -0.01 -0.04 1.67 1.60 1r1iA1 ARG 409 HG3 -0.09 -0.08 -0.02 -0.04 1.67 1.44 1r1iA1 ARG 409 HD2 -0.07 -0.05 -0.03 -0.04 3.22 3.04 1r1iA1 ARG 409 HD3 -0.10 0.16 -0.12 -0.04 3.22 3.11 1r1iA1 CYS 410 H 0.04 0.08 -1.44 -0.55 8.50 6.64 1r1iA1 CYS 410 HA 0.05 0.07 -0.06 -0.75 4.58 3.89 1r1iA1 CYS 410 HB2 0.08 0.09 0.10 -0.04 2.97 3.21 1r1iA1 CYS 410 HB3 0.06 -0.05 -0.15 -0.04 2.97 2.79 1r1iA1 ALA 411 H 0.33 0.73 0.21 -0.55 8.40 9.12 1r1iA1 ALA 411 HA 0.19 -0.02 0.55 -0.75 4.34 4.31 1r1iA1 ALA 411 HB3 0.20 0.01 0.09 -0.04 1.41 1.67 1r1iA1 ASN 412 H 0.09 0.56 -0.46 -0.55 8.53 8.18 1r1iA1 ASN 412 HA 0.04 -0.04 0.05 -0.75 4.76 4.07 1r1iA1 ASN 412 HB2 0.04 0.20 -0.03 -0.04 2.88 3.05 1r1iA1 ASN 412 HB3 0.03 -0.04 -0.07 -0.04 2.79 2.68 1r1iA1 ASN 412 HD21 -0.03 -0.09 -0.13 -0.04 7.03 6.74 1r1iA1 ASN 412 HD22 -0.03 -0.01 -0.20 -0.04 7.74 7.46 1r1iA1 TYR 413 H 0.20 0.36 -0.24 -0.55 8.29 8.06 1r1iA1 TYR 413 HA 0.03 0.06 0.50 -0.75 4.56 4.40 1r1iA1 TYR 413 HB2 0.05 0.05 0.08 -0.04 3.06 3.20 1r1iA1 TYR 413 HB3 0.07 0.09 0.11 -0.04 2.98 3.21 1r1iA1 TYR 413 HD2 0.04 0.00 -0.16 -0.04 7.15 6.99 1r1iA1 TYR 413 HE2 -0.06 0.00 -0.10 -0.04 6.85 6.65 1r1iA1 VAL 414 H 0.16 0.48 -0.09 -0.55 8.24 8.24 1r1iA1 VAL 414 HA -0.06 0.11 0.34 -0.75 4.13 3.77 1r1iA1 VAL 414 HB 0.03 -0.04 0.02 -0.04 2.12 2.09 1r1iA1 VAL 414 HG13 0.21 0.07 -0.02 -0.04 0.97 1.19 1r1iA1 VAL 414 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.73 1r1iA1 ASN 415 H 0.03 0.61 -0.06 -0.55 8.53 8.56 1r1iA1 ASN 415 HA -0.02 -0.05 0.30 -0.75 4.76 4.23 1r1iA1 ASN 415 HB2 0.00 0.06 0.00 -0.04 2.88 2.90 1r1iA1 ASN 415 HB3 -0.00 0.14 -0.04 -0.04 2.79 2.85 1r1iA1 ASN 415 HD21 -0.10 0.06 -0.07 -0.04 7.03 6.88 1r1iA1 ASN 415 HD22 -0.04 0.02 -0.11 -0.04 7.74 7.58 1r1iA1 GLY 416 H -0.06 0.37 -0.67 -0.55 8.43 7.51 1r1iA1 GLY 416 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.78 1r1iA1 GLY 416 HA3 -0.08 0.12 0.22 -0.51 4.01 3.76 1r1iA1 ASN 417 H -0.15 0.27 -0.29 -0.55 8.53 7.82 1r1iA1 ASN 417 HA -0.07 0.18 0.63 -0.75 4.76 4.75 1r1iA1 ASN 417 HB2 -0.36 0.04 0.14 -0.04 2.88 2.66 1r1iA1 ASN 417 HB3 -0.14 -0.06 0.06 -0.04 2.79 2.60 1r1iA1 ASN 417 HD21 -0.98 -0.06 -0.05 -0.04 7.03 5.90 1r1iA1 ASN 417 HD22 -1.11 0.81 0.15 -0.04 7.74 7.55 1r1iA1 MET 418 H -0.04 0.39 -0.29 -0.55 8.47 7.99 1r1iA1 MET 418 HA 0.13 0.15 0.73 -0.75 4.52 4.79 1r1iA1 MET 418 HB2 -0.11 0.20 0.06 -0.04 2.15 2.27 1r1iA1 MET 418 HB3 -0.30 -0.21 0.13 -0.04 2.03 1.62 1r1iA1 MET 418 HG2 -0.27 0.14 -0.16 -0.04 2.63 2.30 1r1iA1 MET 418 HG3 -0.10 0.03 -0.19 -0.04 2.56 2.26 1r1iA1 MET 418 HE3 -0.98 0.01 -0.01 -0.04 2.10 1.08 1r1iA1 GLU 419 H 0.09 0.32 -0.11 -0.55 8.60 8.36 1r1iA1 GLU 419 HA 0.00 0.29 0.24 -0.75 4.29 4.07 1r1iA1 GLU 419 HB2 0.02 -0.09 -0.06 -0.04 2.09 1.92 1r1iA1 GLU 419 HB3 0.00 0.01 0.14 -0.04 1.99 2.10 1r1iA1 GLU 419 HG2 0.02 0.24 -0.04 -0.04 2.34 2.51 1r1iA1 GLU 419 HG3 0.07 -0.08 -0.00 -0.04 2.34 2.28 1r1iA1 ASN 420 H 0.18 0.17 -0.22 -0.55 8.53 8.12 1r1iA1 ASN 420 HA -0.01 0.07 0.47 -0.75 4.76 4.53 1r1iA1 ASN 420 HB2 0.15 0.03 0.10 -0.04 2.88 3.11 1r1iA1 ASN 420 HB3 0.05 0.02 -0.01 -0.04 2.79 2.81 1r1iA1 ASN 420 HD21 -0.02 0.06 -0.02 -0.04 7.03 7.01 1r1iA1 ASN 420 HD22 -0.02 0.06 -0.00 -0.04 7.74 7.73 1r1iA1 ALA 421 H 0.22 0.14 -0.14 -0.55 8.40 8.08 1r1iA1 ALA 421 HA 0.07 0.05 0.30 -0.75 4.34 4.00 1r1iA1 ALA 421 HB3 -0.07 0.05 -0.02 -0.04 1.41 1.33 1r1iA1 VAL 422 H -0.00 0.49 -0.19 -0.55 8.24 7.99 1r1iA1 VAL 422 HA -0.02 0.11 0.62 -0.75 4.13 4.09 1r1iA1 VAL 422 HB -0.02 0.03 -0.04 -0.04 2.12 2.04 1r1iA1 VAL 422 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1r1iA1 VAL 422 HG23 -0.03 0.21 -0.17 -0.04 0.95 0.91 1r1iA1 GLY 423 H -0.00 0.48 -0.28 -0.55 8.43 8.08 1r1iA1 GLY 423 HA2 -0.02 -0.10 0.39 -0.51 4.01 3.77 1r1iA1 GLY 423 HA3 -0.03 0.03 0.42 -0.51 4.01 3.92 1r1iA1 ARG 424 H -0.01 0.46 -0.34 -0.55 8.46 8.02 1r1iA1 ARG 424 HA -0.09 -0.04 0.19 -0.75 4.34 3.65 1r1iA1 ARG 424 HB2 0.00 0.07 0.12 -0.04 1.90 2.05 1r1iA1 ARG 424 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 1r1iA1 ARG 424 HG2 -0.02 -0.10 -0.03 -0.04 1.67 1.48 1r1iA1 ARG 424 HG3 -0.01 0.05 -0.20 -0.04 1.67 1.47 1r1iA1 ARG 424 HD2 0.02 0.29 0.15 -0.04 3.22 3.63 1r1iA1 ARG 424 HD3 0.02 -0.11 0.05 -0.04 3.22 3.13 1r1iA1 LEU 425 H -0.01 0.29 -0.21 -0.55 8.37 7.90 1r1iA1 LEU 425 HA -0.03 0.00 0.35 -0.75 4.35 3.92 1r1iA1 LEU 425 HB2 0.00 0.08 0.06 -0.04 1.64 1.74 1r1iA1 LEU 425 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 1r1iA1 LEU 425 HG -0.01 -0.03 0.15 -0.04 1.64 1.70 1r1iA1 LEU 425 HD13 -0.03 -0.01 0.08 -0.04 0.93 0.92 1r1iA1 LEU 425 HD23 -0.02 0.00 0.06 -0.04 0.89 0.89 1r1iA1 TYR 426 H 0.11 0.48 -0.23 -0.55 8.29 8.10 1r1iA1 TYR 426 HA -0.03 0.05 0.37 -0.75 4.56 4.20 1r1iA1 TYR 426 HB2 -0.03 0.00 -0.02 -0.04 3.06 2.97 1r1iA1 TYR 426 HB3 -0.06 0.12 0.01 -0.04 2.98 3.01 1r1iA1 TYR 426 HD2 -0.04 -0.02 -0.20 -0.04 7.15 6.85 1r1iA1 TYR 426 HE2 -0.03 -0.02 -0.22 -0.04 6.85 6.54 1r1iA1 VAL 427 H -0.04 0.39 -0.24 -0.55 8.24 7.81 1r1iA1 VAL 427 HA -0.08 -0.01 0.41 -0.75 4.13 3.70 1r1iA1 VAL 427 HB -0.34 0.01 -0.05 -0.04 2.12 1.70 1r1iA1 VAL 427 HG13 -0.26 -0.03 -0.05 -0.04 0.97 0.58 1r1iA1 VAL 427 HG23 -0.32 0.20 0.12 -0.04 0.95 0.90 1r1iA1 GLU 428 H -0.11 0.39 -0.01 -0.55 8.60 8.33 1r1iA1 GLU 428 HA -0.07 0.02 0.48 -0.75 4.29 3.97 1r1iA1 GLU 428 HB2 -0.06 0.08 0.14 -0.04 2.09 2.21 1r1iA1 GLU 428 HB3 -0.05 0.00 -0.05 -0.04 1.99 1.85 1r1iA1 GLU 428 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.29 1r1iA1 GLU 428 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.28 1r1iA1 ALA 429 H -0.10 0.48 -0.27 -0.55 8.40 7.96 1r1iA1 ALA 429 HA -0.07 -0.01 0.40 -0.75 4.34 3.90 1r1iA1 ALA 429 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.34 1r1iA1 ALA 430 H -0.15 0.30 -0.46 -0.55 8.40 7.54 1r1iA1 ALA 430 HA -0.15 0.06 -0.15 -0.75 4.34 3.34 1r1iA1 ALA 430 HB3 -0.66 0.12 0.02 -0.04 1.41 0.84 1r1iA1 PHE 431 H -0.05 0.67 0.28 -0.55 8.34 8.68 1r1iA1 PHE 431 HA -0.05 0.19 1.04 -0.75 4.62 5.05 1r1iA1 PHE 431 HB2 -0.08 0.13 -0.20 -0.04 3.15 2.96 1r1iA1 PHE 431 HB3 -0.13 -0.02 0.08 -0.04 3.06 2.95 1r1iA1 PHE 431 HD2 0.11 0.15 0.02 -0.04 7.28 7.52 1r1iA1 PHE 431 HE2 0.30 0.05 0.02 -0.04 7.38 7.71 1r1iA1 PHE 431 HZ 0.07 -0.04 -0.06 -0.04 7.32 7.24 1r1iA1 ALA 432 H -0.95 0.01 0.23 -0.55 8.40 7.16 1r1iA1 ALA 432 HA -0.20 0.22 -0.20 -0.75 4.34 3.40 1r1iA1 ALA 432 HB3 -0.15 -0.00 0.12 -0.04 1.41 1.33 1r1iA1 GLY 433 H -0.91 -0.02 0.14 -0.55 8.43 7.09 1r1iA1 GLY 433 HA2 -0.31 0.05 0.28 -0.51 4.01 3.53 1r1iA1 GLY 433 HA3 -0.16 0.32 0.35 -0.51 4.01 4.01 1r1iA1 GLU 434 H -0.15 0.21 -0.13 -0.55 8.60 7.99 1r1iA1 GLU 434 HA -0.39 0.21 0.65 -0.75 4.29 4.00 1r1iA1 GLU 434 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1r1iA1 GLU 434 HB3 0.09 -0.00 -0.07 -0.04 1.99 1.97 1r1iA1 GLU 434 HG2 0.34 0.04 0.03 -0.04 2.34 2.71 1r1iA1 GLU 434 HG3 0.10 0.06 0.02 -0.04 2.34 2.48 1r1iA1 SER 435 H -0.06 0.13 0.01 -0.55 8.46 8.00 1r1iA1 SER 435 HA 0.17 0.09 0.41 -0.75 4.49 4.41 1r1iA1 SER 435 HB2 -0.29 -0.12 -0.05 -0.04 3.95 3.45 1r1iA1 SER 435 HB3 0.36 0.22 -0.01 -0.04 3.93 4.46 1r1iA1 LYS 436 H -0.22 0.19 -0.60 -0.55 8.42 7.23 1r1iA1 LYS 436 HA 0.05 -0.01 0.03 -0.75 4.32 3.63 1r1iA1 LYS 436 HB2 0.03 -0.03 0.08 -0.04 1.87 1.92 1r1iA1 LYS 436 HB3 -0.25 0.11 0.05 -0.04 1.79 1.66 1r1iA1 LYS 436 HG2 0.07 -0.04 0.04 -0.04 1.46 1.49 1r1iA1 LYS 436 HG3 0.11 0.03 -0.07 -0.04 1.46 1.50 1r1iA1 LYS 436 HD2 -0.02 -0.00 0.07 -0.04 1.69 1.70 1r1iA1 LYS 436 HD3 0.11 0.00 0.02 -0.04 1.68 1.77 1r1iA1 LYS 436 HE2 0.09 -0.03 0.04 -0.04 2.99 3.05 1r1iA1 LYS 436 HE3 0.09 0.13 0.12 -0.04 2.99 3.28 1r1iA1 HIS 437 H -0.42 0.88 -0.79 -0.55 8.41 7.54 1r1iA1 HIS 437 HA 0.03 0.06 0.48 -0.75 4.63 4.45 1r1iA1 HIS 437 HB2 0.03 -0.01 0.06 -0.04 3.26 3.30 1r1iA1 HIS 437 HB3 0.02 -0.03 0.07 -0.04 3.20 3.23 1r1iA1 HIS 437 HD2 0.03 -0.00 -0.10 -0.04 6.97 6.85 1r1iA1 HIS 437 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.63 1r1iA1 VAL 438 H 0.06 0.33 0.18 -0.55 8.24 8.26 1r1iA1 VAL 438 HA 0.06 0.07 0.56 -0.75 4.13 4.07 1r1iA1 VAL 438 HB 0.08 -0.02 0.12 -0.04 2.12 2.26 1r1iA1 VAL 438 HG13 0.02 0.00 -0.29 -0.04 0.97 0.66 1r1iA1 VAL 438 HG23 0.07 0.00 0.01 -0.04 0.95 0.99 1r1iA1 VAL 439 H -0.04 0.48 -0.30 -0.55 8.24 7.84 1r1iA1 VAL 439 HA -0.15 0.03 0.27 -0.75 4.13 3.53 1r1iA1 VAL 439 HB -0.10 0.06 -0.10 -0.04 2.12 1.94 1r1iA1 VAL 439 HG13 -0.16 0.01 -0.26 -0.04 0.97 0.53 1r1iA1 VAL 439 HG23 -0.40 -0.01 -0.13 -0.04 0.95 0.37 1r1iA1 GLU 440 H 0.01 0.38 -0.21 -0.55 8.60 8.22 1r1iA1 GLU 440 HA -0.00 0.02 0.09 -0.75 4.29 3.65 1r1iA1 GLU 440 HB2 0.04 0.01 0.01 -0.04 2.09 2.10 1r1iA1 GLU 440 HB3 0.04 0.00 0.08 -0.04 1.99 2.08 1r1iA1 GLU 440 HG2 0.08 0.23 0.25 -0.04 2.34 2.85 1r1iA1 GLU 440 HG3 0.06 -0.11 0.22 -0.04 2.34 2.47 1r1iA1 ASP 441 H 0.03 0.34 -0.31 -0.55 8.40 7.91 1r1iA1 ASP 441 HA 0.03 0.01 0.44 -0.75 4.63 4.36 1r1iA1 ASP 441 HB2 0.05 -0.02 0.08 -0.04 2.71 2.77 1r1iA1 ASP 441 HB3 0.05 0.12 0.15 -0.04 2.70 2.97 1r1iA1 LEU 442 H -0.02 0.54 -0.00 -0.55 8.37 8.34 1r1iA1 LEU 442 HA -0.03 -0.05 0.46 -0.75 4.35 3.97 1r1iA1 LEU 442 HB2 -0.12 0.22 0.21 -0.04 1.64 1.91 1r1iA1 LEU 442 HB3 -0.16 -0.07 -0.12 -0.04 1.64 1.25 1r1iA1 LEU 442 HG -0.12 0.08 0.02 -0.04 1.64 1.59 1r1iA1 LEU 442 HD13 -0.19 -0.04 -0.15 -0.04 0.93 0.51 1r1iA1 LEU 442 HD23 -0.42 -0.02 -0.03 -0.04 0.89 0.38 1r1iA1 ILE 443 H -0.04 0.51 -0.62 -0.55 8.25 7.55 1r1iA1 ILE 443 HA -0.03 -0.02 0.29 -0.75 4.18 3.68 1r1iA1 ILE 443 HB -0.01 0.35 0.13 -0.04 1.89 2.32 1r1iA1 ILE 443 HG12 -0.07 -0.01 -0.14 -0.04 1.49 1.22 1r1iA1 ILE 443 HG13 -0.20 -0.06 -0.20 -0.04 1.21 0.72 1r1iA1 ILE 443 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.69 1r1iA1 ILE 443 HD13 -0.11 0.01 -0.64 -0.04 0.88 0.11 1r1iA1 ALA 444 H 0.02 0.76 0.22 -0.55 8.40 8.86 1r1iA1 ALA 444 HA 0.04 -0.00 0.49 -0.75 4.34 4.11 1r1iA1 ALA 444 HB3 0.04 0.06 0.20 -0.04 1.41 1.67 1r1iA1 GLN 445 H 0.06 0.86 -0.08 -0.55 8.47 8.77 1r1iA1 GLN 445 HA 0.09 -0.07 0.23 -0.75 4.36 3.86 1r1iA1 GLN 445 HB2 0.11 0.27 0.19 -0.04 2.15 2.67 1r1iA1 GLN 445 HB3 0.18 -0.05 0.00 -0.04 2.02 2.11 1r1iA1 GLN 445 HG2 0.13 -0.06 0.01 -0.04 2.40 2.45 1r1iA1 GLN 445 HG3 0.11 0.05 -0.07 -0.04 2.39 2.44 1r1iA1 GLN 445 HE21 0.26 -0.04 -0.05 -0.04 6.97 7.10 1r1iA1 GLN 445 HE22 0.15 -0.03 -0.11 -0.04 7.69 7.66 1r1iA1 ILE 446 H 0.07 0.43 -0.31 -0.55 8.25 7.89 1r1iA1 ILE 446 HA 0.14 -0.03 0.17 -0.75 4.18 3.70 1r1iA1 ILE 446 HB 0.07 0.12 0.11 -0.04 1.89 2.15 1r1iA1 ILE 446 HG12 0.16 0.03 -0.09 -0.04 1.49 1.54 1r1iA1 ILE 446 HG13 0.17 0.00 -0.11 -0.04 1.21 1.24 1r1iA1 ILE 446 HG23 0.11 -0.02 -0.27 -0.04 0.93 0.72 1r1iA1 ILE 446 HD13 0.18 -0.03 -0.04 -0.04 0.88 0.95 1r1iA1 ARG 447 H 0.07 0.79 -0.05 -0.55 8.46 8.72 1r1iA1 ARG 447 HA 0.08 0.00 0.48 -0.75 4.34 4.15 1r1iA1 ARG 447 HB2 0.06 0.29 0.30 -0.04 1.90 2.51 1r1iA1 ARG 447 HB3 0.06 -0.11 0.04 -0.04 1.80 1.75 1r1iA1 ARG 447 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.61 1r1iA1 ARG 447 HG3 0.04 -0.01 -0.02 -0.04 1.67 1.63 1r1iA1 ARG 447 HD2 0.04 -0.08 0.00 -0.04 3.22 3.14 1r1iA1 ARG 447 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.13 1r1iA1 GLU 448 H 0.08 0.53 -0.03 -0.55 8.60 8.63 1r1iA1 GLU 448 HA 0.07 -0.02 0.34 -0.75 4.29 3.93 1r1iA1 GLU 448 HB2 0.06 0.12 0.12 -0.04 2.09 2.35 1r1iA1 GLU 448 HB3 0.06 0.01 0.01 -0.04 1.99 2.03 1r1iA1 GLU 448 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 1r1iA1 GLU 448 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 1r1iA1 VAL 449 H 0.10 0.56 -0.15 -0.55 8.24 8.20 1r1iA1 VAL 449 HA 0.05 -0.08 0.23 -0.75 4.13 3.57 1r1iA1 VAL 449 HB 0.12 0.16 0.11 -0.04 2.12 2.47 1r1iA1 VAL 449 HG13 0.07 -0.00 0.00 -0.04 0.97 1.01 1r1iA1 VAL 449 HG23 0.07 0.03 -0.01 -0.04 0.95 1.00 1r1iA1 PHE 450 H 0.22 0.52 -0.48 -0.55 8.34 8.04 1r1iA1 PHE 450 HA 0.01 -0.01 0.47 -0.75 4.62 4.33 1r1iA1 PHE 450 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.17 1r1iA1 PHE 450 HB3 -0.02 0.27 0.22 -0.04 3.06 3.49 1r1iA1 PHE 450 HD2 -0.13 0.01 -0.19 -0.04 7.28 6.93 1r1iA1 PHE 450 HE2 -0.72 -0.03 -0.09 -0.04 7.38 6.49 1r1iA1 PHE 450 HZ -2.14 -0.02 -0.08 -0.04 7.32 5.04 1r1iA1 ILE 451 H 0.18 0.50 0.03 -0.55 8.25 8.41 1r1iA1 ILE 451 HA -0.04 -0.01 0.66 -0.75 4.18 4.04 1r1iA1 ILE 451 HB 0.05 0.07 0.27 -0.04 1.89 2.24 1r1iA1 ILE 451 HG12 0.22 0.24 0.02 -0.04 1.49 1.92 1r1iA1 ILE 451 HG13 0.09 -0.08 -0.06 -0.04 1.21 1.12 1r1iA1 ILE 451 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.80 1r1iA1 ILE 451 HD13 0.13 -0.03 0.05 -0.04 0.88 0.99 1r1iA1 GLN 452 H 0.01 0.88 0.14 -0.55 8.47 8.95 1r1iA1 GLN 452 HA -0.02 -0.08 0.39 -0.75 4.36 3.91 1r1iA1 GLN 452 HB2 0.01 0.07 0.19 -0.04 2.15 2.38 1r1iA1 GLN 452 HB3 -0.01 -0.00 -0.04 -0.04 2.02 1.93 1r1iA1 GLN 452 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 1r1iA1 GLN 452 HG3 0.01 -0.03 -0.04 -0.04 2.39 2.29 1r1iA1 GLN 452 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1r1iA1 GLN 452 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 1r1iA1 THR 453 H -0.15 0.30 -0.91 -0.55 8.28 6.97 1r1iA1 THR 453 HA -0.04 -0.03 -0.27 -0.75 4.39 3.30 1r1iA1 THR 453 HB -0.17 0.23 0.11 -0.04 4.32 4.45 1r1iA1 THR 453 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1r1iA1 LEU 454 H -0.19 0.40 0.10 -0.55 8.37 8.14 1r1iA1 LEU 454 HA -0.09 0.01 0.37 -0.75 4.35 3.89 1r1iA1 LEU 454 HB2 -0.11 -0.05 0.06 -0.04 1.64 1.50 1r1iA1 LEU 454 HB3 -0.07 0.00 0.16 -0.04 1.64 1.69 1r1iA1 LEU 454 HG -0.28 0.12 0.29 -0.04 1.64 1.73 1r1iA1 LEU 454 HD13 -0.09 -0.17 0.06 -0.04 0.93 0.70 1r1iA1 LEU 454 HD23 -0.13 -0.01 0.09 -0.04 0.89 0.81 1r1iA1 ASP 455 H -0.08 0.31 -0.18 -0.55 8.40 7.91 1r1iA1 ASP 455 HA -0.07 -0.04 0.27 -0.75 4.63 4.04 1r1iA1 ASP 455 HB2 -0.04 0.06 0.03 -0.04 2.71 2.72 1r1iA1 ASP 455 HB3 -0.04 -0.08 0.06 -0.04 2.70 2.60 1r1iA1 ASP 456 H -0.06 0.40 -0.62 -0.55 8.40 7.58 1r1iA1 ASP 456 HA -0.03 0.01 0.31 -0.75 4.63 4.16 1r1iA1 ASP 456 HB2 -0.02 0.14 0.08 -0.04 2.71 2.86 1r1iA1 ASP 456 HB3 -0.00 -0.08 0.01 -0.04 2.70 2.58 1r1iA1 LEU 457 H -0.10 0.50 -0.16 -0.55 8.37 8.07 1r1iA1 LEU 457 HA -0.04 0.04 0.83 -0.75 4.35 4.42 1r1iA1 LEU 457 HB2 -0.31 0.08 0.23 -0.04 1.64 1.59 1r1iA1 LEU 457 HB3 -0.50 -0.17 0.06 -0.04 1.64 0.99 1r1iA1 LEU 457 HG 0.00 0.01 -0.12 -0.04 1.64 1.49 1r1iA1 LEU 457 HD13 0.04 0.02 -0.19 -0.04 0.93 0.76 1r1iA1 LEU 457 HD23 0.09 -0.04 -0.03 -0.04 0.89 0.87 1r1iA1 THR 458 H 0.01 0.12 0.19 -0.55 8.28 8.05 1r1iA1 THR 458 HA -0.06 0.24 0.35 -0.75 4.39 4.16 1r1iA1 THR 458 HB -0.00 0.04 0.04 -0.04 4.32 4.36 1r1iA1 THR 458 HG23 0.05 0.03 0.09 -0.04 1.22 1.35 1r1iA1 TRP 459 H -0.28 0.10 -0.17 -0.55 7.97 7.08 1r1iA1 TRP 459 HA -0.03 0.16 0.48 -0.75 4.62 4.48 1r1iA1 TRP 459 HB2 -0.05 -0.02 0.10 -0.04 3.23 3.23 1r1iA1 TRP 459 HB3 -0.07 -0.00 0.02 -0.04 3.23 3.14 1r1iA1 TRP 459 HD1 -0.16 -0.06 0.02 -0.04 7.22 6.98 1r1iA1 TRP 459 HE1 -0.53 0.74 0.20 -0.04 10.20 10.56 1r1iA1 TRP 459 HE3 0.08 -0.07 -0.16 -0.04 7.59 7.40 1r1iA1 TRP 459 HZ2 -1.42 0.07 -0.02 -0.04 7.44 6.03 1r1iA1 TRP 459 HZ3 0.71 0.12 0.07 -0.04 7.13 7.99 1r1iA1 TRP 459 HH2 1.06 0.03 -0.00 -0.04 7.19 8.24 1r1iA1 MET 460 H -0.42 0.16 -0.24 -0.55 8.47 7.43 1r1iA1 MET 460 HA -0.13 0.09 0.91 -0.75 4.52 4.63 1r1iA1 MET 460 HB2 -0.84 0.04 0.01 -0.04 2.15 1.32 1r1iA1 MET 460 HB3 -0.35 0.06 -0.14 -0.04 2.03 1.55 1r1iA1 MET 460 HG2 -0.42 -0.06 -0.04 -0.04 2.63 2.07 1r1iA1 MET 460 HG3 -0.37 -0.10 0.11 -0.04 2.56 2.17 1r1iA1 MET 460 HE3 -0.18 0.02 -0.02 -0.04 2.10 1.88 1r1iA1 ASP 461 H -0.09 0.02 0.23 -0.55 8.40 8.02 1r1iA1 ASP 461 HA -0.05 0.31 0.81 -0.75 4.63 4.94 1r1iA1 ASP 461 HB2 -0.01 0.01 0.17 -0.04 2.71 2.83 1r1iA1 ASP 461 HB3 0.00 0.10 0.08 -0.04 2.70 2.84 1r1iA1 ALA 462 H -0.04 0.19 0.17 -0.55 8.40 8.18 1r1iA1 ALA 462 HA -0.08 0.12 0.07 -0.75 4.34 3.70 1r1iA1 ALA 462 HB3 -0.04 0.07 0.06 -0.04 1.41 1.45 1r1iA1 GLU 463 H -0.02 0.04 -0.01 -0.55 8.60 8.06 1r1iA1 GLU 463 HA -0.01 0.19 0.74 -0.75 4.29 4.46 1r1iA1 GLU 463 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 1r1iA1 GLU 463 HB3 0.00 0.08 0.13 -0.04 1.99 2.16 1r1iA1 GLU 463 HG2 -0.01 -0.23 0.09 -0.04 2.34 2.15 1r1iA1 GLU 463 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1r1iA1 THR 464 H -0.06 0.03 -0.15 -0.55 8.28 7.56 1r1iA1 THR 464 HA -0.01 0.16 0.35 -0.75 4.39 4.14 1r1iA1 THR 464 HB -0.22 0.13 0.23 -0.04 4.32 4.42 1r1iA1 THR 464 HG23 -0.81 0.07 0.05 -0.04 1.22 0.49 1r1iA1 LYS 465 H -0.12 0.45 0.10 -0.55 8.42 8.31 1r1iA1 LYS 465 HA -0.12 0.04 0.31 -0.75 4.32 3.81 1r1iA1 LYS 465 HB2 -0.08 0.05 -0.03 -0.04 1.87 1.77 1r1iA1 LYS 465 HB3 -0.11 0.04 -0.03 -0.04 1.79 1.65 1r1iA1 LYS 465 HG2 -0.12 0.21 -0.37 -0.04 1.46 1.13 1r1iA1 LYS 465 HG3 -0.11 0.00 -0.29 -0.04 1.46 1.02 1r1iA1 LYS 465 HD2 -0.27 0.04 -0.07 -0.04 1.69 1.34 1r1iA1 LYS 465 HD3 -0.28 -0.22 -0.24 -0.04 1.68 0.90 1r1iA1 LYS 465 HE2 -0.26 -0.15 -0.07 -0.04 2.99 2.48 1r1iA1 LYS 465 HE3 -0.14 -0.08 -0.33 -0.04 2.99 2.40 1r1iA1 LYS 466 H -0.04 0.22 -0.90 -0.55 8.42 7.14 1r1iA1 LYS 466 HA -0.04 0.04 -0.06 -0.75 4.32 3.50 1r1iA1 LYS 466 HB2 -0.03 0.19 0.13 -0.04 1.87 2.12 1r1iA1 LYS 466 HB3 -0.03 0.01 0.07 -0.04 1.79 1.81 1r1iA1 LYS 466 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.43 1r1iA1 LYS 466 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 1r1iA1 LYS 466 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1r1iA1 LYS 466 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1r1iA1 LYS 466 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1r1iA1 LYS 466 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1r1iA1 ARG 467 H -0.02 0.37 0.11 -0.55 8.46 8.37 1r1iA1 ARG 467 HA -0.13 0.07 0.71 -0.75 4.34 4.24 1r1iA1 ARG 467 HB2 0.05 0.04 0.23 -0.04 1.90 2.18 1r1iA1 ARG 467 HB3 -0.38 0.04 0.07 -0.04 1.80 1.49 1r1iA1 ARG 467 HG2 -0.13 -0.00 0.10 -0.04 1.67 1.60 1r1iA1 ARG 467 HG3 -0.03 -0.02 0.07 -0.04 1.67 1.64 1r1iA1 ARG 467 HD2 0.08 -0.05 0.03 -0.04 3.22 3.23 1r1iA1 ARG 467 HD3 0.11 0.05 0.06 -0.04 3.22 3.39 1r1iA1 ALA 468 H -0.04 0.34 0.01 -0.55 8.40 8.16 1r1iA1 ALA 468 HA -0.24 0.02 0.35 -0.75 4.34 3.71 1r1iA1 ALA 468 HB3 0.26 0.09 0.10 -0.04 1.41 1.82 1r1iA1 GLU 469 H -0.00 0.40 -0.20 -0.55 8.60 8.25 1r1iA1 GLU 469 HA 0.08 -0.07 0.48 -0.75 4.29 4.03 1r1iA1 GLU 469 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 1r1iA1 GLU 469 HB3 -0.03 0.45 0.16 -0.04 1.99 2.53 1r1iA1 GLU 469 HG2 -0.02 0.01 -0.09 -0.04 2.34 2.20 1r1iA1 GLU 469 HG3 0.02 -0.08 0.02 -0.04 2.34 2.25 1r1iA1 GLU 470 H -0.13 0.97 -0.05 -0.55 8.60 8.84 1r1iA1 GLU 470 HA -0.08 -0.14 0.23 -0.75 4.29 3.55 1r1iA1 GLU 470 HB2 -0.20 -0.04 0.40 -0.04 2.09 2.20 1r1iA1 GLU 470 HB3 -0.25 -0.12 0.04 -0.04 1.99 1.62 1r1iA1 GLU 470 HG2 -0.10 -0.04 0.05 -0.04 2.34 2.21 1r1iA1 GLU 470 HG3 -0.08 -0.02 0.09 -0.04 2.34 2.29 1r1iA1 LYS 471 H -0.21 0.23 -0.15 -0.55 8.42 7.74 1r1iA1 LYS 471 HA -0.11 -0.00 0.42 -0.75 4.32 3.87 1r1iA1 LYS 471 HB2 -0.24 -0.04 0.09 -0.04 1.87 1.64 1r1iA1 LYS 471 HB3 -0.06 -0.02 -0.03 -0.04 1.79 1.64 1r1iA1 LYS 471 HG2 -0.14 0.01 -0.08 -0.04 1.46 1.21 1r1iA1 LYS 471 HG3 -0.16 -0.15 -0.19 -0.04 1.46 0.92 1r1iA1 LYS 471 HD2 -0.16 -0.08 0.04 -0.04 1.69 1.45 1r1iA1 LYS 471 HD3 -0.24 -0.06 -0.01 -0.04 1.68 1.33 1r1iA1 LYS 471 HE2 -0.10 -0.13 0.01 -0.04 2.99 2.72 1r1iA1 LYS 471 HE3 0.06 -0.02 -0.21 -0.04 2.99 2.78 1r1iA1 ALA 472 H 0.16 0.23 0.03 -0.55 8.40 8.28 1r1iA1 ALA 472 HA 0.04 -0.06 0.41 -0.75 4.34 3.98 1r1iA1 ALA 472 HB3 0.09 0.08 0.22 -0.04 1.41 1.77 1r1iA1 LEU 473 H 0.02 0.00 -0.03 -0.55 8.37 7.81 1r1iA1 LEU 473 HA 0.02 -0.01 0.19 -0.75 4.35 3.79 1r1iA1 LEU 473 HB2 -0.00 0.03 -0.01 -0.04 1.64 1.62 1r1iA1 LEU 473 HB3 0.01 -0.07 0.11 -0.04 1.64 1.64 1r1iA1 LEU 473 HG 0.03 -0.07 0.06 -0.04 1.64 1.62 1r1iA1 LEU 473 HD13 0.01 0.03 0.07 -0.04 0.93 0.99 1r1iA1 LEU 473 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 1r1iA1 ALA 474 H -0.02 0.28 -0.83 -0.55 8.40 7.29 1r1iA1 ALA 474 HA -0.03 -0.07 0.50 -0.75 4.34 3.99 1r1iA1 ALA 474 HB3 -0.05 0.02 0.20 -0.04 1.41 1.54 1r1iA1 ILE 475 H -0.01 0.72 0.10 -0.55 8.25 8.50 1r1iA1 ILE 475 HA -0.00 0.16 0.63 -0.75 4.18 4.21 1r1iA1 ILE 475 HB -0.01 0.12 0.18 -0.04 1.89 2.14 1r1iA1 ILE 475 HG12 0.06 -0.14 -0.11 -0.04 1.49 1.26 1r1iA1 ILE 475 HG13 0.01 0.05 -0.04 -0.04 1.21 1.18 1r1iA1 ILE 475 HG23 0.04 -0.07 -0.24 -0.04 0.93 0.61 1r1iA1 ILE 475 HD13 -0.08 0.02 -0.10 -0.04 0.88 0.69 1r1iA1 LYS 476 H -0.04 0.58 0.44 -0.55 8.42 8.84 1r1iA1 LYS 476 HA -0.03 0.09 0.90 -0.75 4.32 4.53 1r1iA1 LYS 476 HB2 -0.09 0.04 0.13 -0.04 1.87 1.91 1r1iA1 LYS 476 HB3 -0.08 0.00 0.05 -0.04 1.79 1.71 1r1iA1 LYS 476 HG2 -0.04 0.16 -0.09 -0.04 1.46 1.45 1r1iA1 LYS 476 HG3 -0.06 0.08 0.08 -0.04 1.46 1.52 1r1iA1 LYS 476 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 1r1iA1 LYS 476 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.59 1r1iA1 LYS 476 HE2 -0.07 0.00 0.06 -0.04 2.99 2.94 1r1iA1 LYS 476 HE3 -0.03 -0.06 0.08 -0.04 2.99 2.94 1r1iA1 GLU 477 H -0.04 0.15 0.18 -0.55 8.60 8.35 1r1iA1 GLU 477 HA -0.01 0.22 0.84 -0.75 4.29 4.58 1r1iA1 GLU 477 HB2 0.10 -0.03 -0.03 -0.04 2.09 2.10 1r1iA1 GLU 477 HB3 0.04 0.07 -0.11 -0.04 1.99 1.95 1r1iA1 GLU 477 HG2 0.00 -0.02 -0.09 -0.04 2.34 2.19 1r1iA1 GLU 477 HG3 0.04 -0.08 -0.14 -0.04 2.34 2.12 1r1iA1 ARG 478 H -0.06 0.49 0.29 -0.55 8.46 8.63 1r1iA1 ARG 478 HA -0.22 0.15 0.73 -0.75 4.34 4.25 1r1iA1 ARG 478 HB2 -0.58 -0.17 0.08 -0.04 1.90 1.19 1r1iA1 ARG 478 HB3 -1.73 -0.04 -0.07 -0.04 1.80 -0.09 1r1iA1 ARG 478 HG2 -0.42 0.10 -0.43 -0.04 1.67 0.88 1r1iA1 ARG 478 HG3 -0.83 -0.09 -0.16 -0.04 1.67 0.55 1r1iA1 ARG 478 HD2 -0.95 -0.10 -0.04 -0.04 3.22 2.09 1r1iA1 ARG 478 HD3 -0.37 0.24 -0.19 -0.04 3.22 2.86 1r1iA1 ILE 479 H 0.19 0.26 0.03 -0.55 8.25 8.18 1r1iA1 ILE 479 HA 0.19 0.27 0.92 -0.75 4.18 4.80 1r1iA1 ILE 479 HB 0.12 -0.02 0.06 -0.04 1.89 2.01 1r1iA1 ILE 479 HG12 0.10 0.08 -0.42 -0.04 1.49 1.21 1r1iA1 ILE 479 HG13 0.07 -0.04 -0.28 -0.04 1.21 0.92 1r1iA1 ILE 479 HG23 0.04 0.02 -0.07 -0.04 0.93 0.88 1r1iA1 ILE 479 HD13 0.04 0.00 -0.04 -0.04 0.88 0.83 1r1iA1 GLY 480 H 0.15 0.62 0.14 -0.55 8.43 8.79 1r1iA1 GLY 480 HA2 -0.11 -0.04 0.44 -0.51 4.01 3.78 1r1iA1 GLY 480 HA3 0.23 0.06 0.49 -0.51 4.01 4.28 1r1iA1 TYR 481 H -0.10 0.48 0.29 -0.55 8.29 8.42 1r1iA1 TYR 481 HA -0.78 0.13 0.65 -0.75 4.56 3.81 1r1iA1 TYR 481 HB2 -0.25 0.05 -0.05 -0.04 3.06 2.76 1r1iA1 TYR 481 HB3 -0.13 0.02 -0.28 -0.04 2.98 2.56 1r1iA1 TYR 481 HD2 0.02 0.08 -0.18 -0.04 7.15 7.02 1r1iA1 TYR 481 HE2 0.21 -0.04 -0.02 -0.04 6.85 6.96 1r1iA1 PRO 482 HA -0.12 0.10 0.64 -0.51 4.44 4.55 1r1iA1 PRO 482 HB2 -0.26 -0.12 0.14 -0.04 2.28 2.01 1r1iA1 PRO 482 HB3 -0.20 0.06 0.16 -0.04 2.02 2.00 1r1iA1 PRO 482 HG2 -0.85 0.04 0.10 -0.04 2.03 1.28 1r1iA1 PRO 482 HG3 -1.64 0.17 0.10 -0.04 2.03 0.62 1r1iA1 PRO 482 HD2 -1.05 0.08 0.21 -0.04 3.68 2.88 1r1iA1 PRO 482 HD3 -4.30 0.20 0.05 -0.04 3.65 -0.45 1r1iA1 ASP 483 H -0.15 0.28 0.29 -0.55 8.40 8.27 1r1iA1 ASP 483 HA 0.02 0.10 0.54 -0.75 4.63 4.54 1r1iA1 ASP 483 HB2 -0.02 0.01 0.17 -0.04 2.71 2.83 1r1iA1 ASP 483 HB3 0.02 0.02 -0.05 -0.04 2.70 2.64 1r1iA1 ASP 484 H -0.02 0.11 -0.18 -0.55 8.40 7.76 1r1iA1 ASP 484 HA 0.01 0.05 0.36 -0.75 4.63 4.30 1r1iA1 ASP 484 HB2 -0.05 -0.03 0.11 -0.04 2.71 2.70 1r1iA1 ASP 484 HB3 -0.04 0.06 -0.01 -0.04 2.70 2.66 1r1iA1 ILE 485 H 0.04 0.56 -0.56 -0.55 8.25 7.73 1r1iA1 ILE 485 HA 0.01 -0.01 -0.33 -0.75 4.18 3.10 1r1iA1 ILE 485 HB 0.00 0.03 0.02 -0.04 1.89 1.90 1r1iA1 ILE 485 HG12 0.00 0.12 0.07 -0.04 1.49 1.64 1r1iA1 ILE 485 HG13 0.15 0.01 -0.06 -0.04 1.21 1.27 1r1iA1 ILE 485 HG23 -0.07 -0.03 -0.00 -0.04 0.93 0.79 1r1iA1 ILE 485 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.65 1r1iA1 VAL 486 H 0.12 0.24 -0.16 -0.55 8.24 7.89 1r1iA1 VAL 486 HA 0.03 0.13 0.92 -0.75 4.13 4.46 1r1iA1 VAL 486 HB 0.11 0.05 0.02 -0.04 2.12 2.25 1r1iA1 VAL 486 HG13 0.03 -0.00 0.04 -0.04 0.97 1.00 1r1iA1 VAL 486 HG23 0.16 0.00 0.01 -0.04 0.95 1.08 1r1iA1 SER 487 H 0.05 0.83 0.19 -0.55 8.46 8.98 1r1iA1 SER 487 HA 0.04 0.02 0.15 -0.75 4.49 3.95 1r1iA1 SER 487 HB2 0.03 -0.07 0.05 -0.04 3.95 3.92 1r1iA1 SER 487 HB3 0.04 0.26 0.11 -0.04 3.93 4.30 1r1iA1 ASN 488 H 0.02 0.29 -0.20 -0.55 8.53 8.10 1r1iA1 ASN 488 HA 0.02 0.14 0.20 -0.75 4.76 4.36 1r1iA1 ASN 488 HB2 0.02 0.06 -0.02 -0.04 2.88 2.89 1r1iA1 ASN 488 HB3 0.01 0.03 0.13 -0.04 2.79 2.93 1r1iA1 ASN 488 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1r1iA1 ASN 488 HD22 0.01 0.06 -0.00 -0.04 7.74 7.77 1r1iA1 ASP 489 H 0.02 0.31 0.21 -0.55 8.40 8.39 1r1iA1 ASP 489 HA 0.02 0.07 0.23 -0.75 4.63 4.20 1r1iA1 ASP 489 HB2 0.01 0.00 0.18 -0.04 2.71 2.87 1r1iA1 ASP 489 HB3 0.02 -0.06 0.09 -0.04 2.70 2.71 1r1iA1 ASN 490 H 0.01 0.13 -0.09 -0.55 8.53 8.04 1r1iA1 ASN 490 HA 0.01 0.05 0.25 -0.75 4.76 4.31 1r1iA1 ASN 490 HB2 0.01 -0.07 0.05 -0.04 2.88 2.83 1r1iA1 ASN 490 HB3 0.00 0.09 -0.11 -0.04 2.79 2.73 1r1iA1 ASN 490 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 1r1iA1 ASN 490 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1r1iA1 LYS 491 H 0.00 0.11 -0.15 -0.55 8.42 7.83 1r1iA1 LYS 491 HA -0.01 0.08 0.42 -0.75 4.32 4.05 1r1iA1 LYS 491 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 1r1iA1 LYS 491 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 1r1iA1 LYS 491 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.39 1r1iA1 LYS 491 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1r1iA1 LYS 491 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1r1iA1 LYS 491 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1r1iA1 LYS 491 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1r1iA1 LYS 491 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 1r1iA1 LEU 492 H 0.01 0.38 -0.33 -0.55 8.37 7.88 1r1iA1 LEU 492 HA -0.02 -0.00 0.22 -0.75 4.35 3.80 1r1iA1 LEU 492 HB2 0.03 0.13 0.08 -0.04 1.64 1.84 1r1iA1 LEU 492 HB3 0.07 -0.09 0.14 -0.04 1.64 1.72 1r1iA1 LEU 492 HG 0.06 0.07 -0.07 -0.04 1.64 1.65 1r1iA1 LEU 492 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 1r1iA1 LEU 492 HD23 0.13 -0.03 -0.06 -0.04 0.89 0.88 1r1iA1 ASN 493 H 0.04 0.59 0.13 -0.55 8.53 8.75 1r1iA1 ASN 493 HA 0.10 -0.06 0.35 -0.75 4.76 4.40 1r1iA1 ASN 493 HB2 0.02 0.11 0.05 -0.04 2.88 3.02 1r1iA1 ASN 493 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 1r1iA1 ASN 493 HD21 0.02 -0.10 -0.06 -0.04 7.03 6.85 1r1iA1 ASN 493 HD22 0.02 0.02 -0.52 -0.04 7.74 7.22 1r1iA1 ASN 494 H -0.00 0.39 -0.91 -0.55 8.53 7.46 1r1iA1 ASN 494 HA 0.00 -0.03 0.21 -0.75 4.76 4.19 1r1iA1 ASN 494 HB2 -0.02 0.04 0.29 -0.04 2.88 3.15 1r1iA1 ASN 494 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.69 1r1iA1 ASN 494 HD21 0.00 -0.06 -0.11 -0.04 7.03 6.82 1r1iA1 ASN 494 HD22 -0.00 -0.09 -0.29 -0.04 7.74 7.32 1r1iA1 GLU 495 H -0.14 0.59 0.06 -0.55 8.60 8.56 1r1iA1 GLU 495 HA -0.07 0.10 0.52 -0.75 4.29 4.08 1r1iA1 GLU 495 HB2 -0.15 -0.04 0.11 -0.04 2.09 1.97 1r1iA1 GLU 495 HB3 -0.31 0.07 0.18 -0.04 1.99 1.89 1r1iA1 GLU 495 HG2 -1.03 0.03 -0.31 -0.04 2.34 0.98 1r1iA1 GLU 495 HG3 -0.17 0.04 0.07 -0.04 2.34 2.24 1r1iA1 TYR 496 H -0.07 0.30 -0.29 -0.55 8.29 7.67 1r1iA1 TYR 496 HA -0.10 0.19 0.82 -0.75 4.56 4.72 1r1iA1 TYR 496 HB2 -0.04 0.02 0.05 -0.04 3.06 3.05 1r1iA1 TYR 496 HB3 -0.10 -0.02 0.10 -0.04 2.98 2.92 1r1iA1 TYR 496 HD2 -0.08 0.05 -0.05 -0.04 7.15 7.03 1r1iA1 TYR 496 HE2 0.00 0.02 0.02 -0.04 6.85 6.85 1r1iA1 LEU 497 H 0.03 0.26 -0.21 -0.55 8.37 7.90 1r1iA1 LEU 497 HA 0.01 0.03 0.23 -0.75 4.35 3.86 1r1iA1 LEU 497 HB2 0.01 0.17 0.20 -0.04 1.64 1.98 1r1iA1 LEU 497 HB3 0.01 -0.00 -0.06 -0.04 1.64 1.55 1r1iA1 LEU 497 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1r1iA1 LEU 497 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1r1iA1 LEU 497 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 1r1iA1 GLU 498 H 0.06 0.14 -0.29 -0.55 8.60 7.96 1r1iA1 GLU 498 HA 0.01 0.07 0.61 -0.75 4.29 4.22 1r1iA1 GLU 498 HB2 0.07 -0.03 0.07 -0.04 2.09 2.16 1r1iA1 GLU 498 HB3 0.18 0.03 0.01 -0.04 1.99 2.16 1r1iA1 GLU 498 HG2 0.16 0.02 0.00 -0.04 2.34 2.48 1r1iA1 GLU 498 HG3 0.04 -0.01 0.20 -0.04 2.34 2.53 1r1iA1 LEU 499 H -0.08 0.71 -0.27 -0.55 8.37 8.19 1r1iA1 LEU 499 HA -0.26 0.08 0.68 -0.75 4.35 4.10 1r1iA1 LEU 499 HB2 -0.21 0.30 0.23 -0.04 1.64 1.92 1r1iA1 LEU 499 HB3 -0.67 -0.15 -0.09 -0.04 1.64 0.69 1r1iA1 LEU 499 HG -0.49 -0.01 -0.07 -0.04 1.64 1.03 1r1iA1 LEU 499 HD13 -0.28 -0.03 -0.00 -0.04 0.93 0.58 1r1iA1 LEU 499 HD23 -0.34 0.02 -0.08 -0.04 0.89 0.44 1r1iA1 ASN 500 H -0.27 0.24 0.15 -0.55 8.53 8.10 1r1iA1 ASN 500 HA -0.28 0.05 0.32 -0.75 4.76 4.09 1r1iA1 ASN 500 HB2 -0.09 0.10 -0.20 -0.04 2.88 2.65 1r1iA1 ASN 500 HB3 -0.06 -0.04 -0.00 -0.04 2.79 2.65 1r1iA1 ASN 500 HD21 -0.03 -0.08 0.03 -0.04 7.03 6.90 1r1iA1 ASN 500 HD22 -0.07 0.25 0.13 -0.04 7.74 8.00 1r1iA1 TYR 501 H -0.05 0.20 0.08 -0.55 8.29 7.96 1r1iA1 TYR 501 HA 0.01 0.16 0.51 -0.75 4.56 4.48 1r1iA1 TYR 501 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 1r1iA1 TYR 501 HB3 0.02 0.02 -0.21 -0.04 2.98 2.78 1r1iA1 TYR 501 HD2 -0.01 0.05 -0.11 -0.04 7.15 7.04 1r1iA1 TYR 501 HE2 -0.07 0.02 -0.09 -0.04 6.85 6.66 1r1iA1 LYS 502 H 0.15 0.23 0.10 -0.55 8.42 8.35 1r1iA1 LYS 502 HA 0.07 0.17 0.92 -0.75 4.32 4.73 1r1iA1 LYS 502 HB2 0.06 -0.04 0.07 -0.04 1.87 1.93 1r1iA1 LYS 502 HB3 0.05 0.01 0.02 -0.04 1.79 1.82 1r1iA1 LYS 502 HG2 0.06 0.05 -0.28 -0.04 1.46 1.24 1r1iA1 LYS 502 HG3 0.08 0.05 0.02 -0.04 1.46 1.57 1r1iA1 LYS 502 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.65 1r1iA1 LYS 502 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.61 1r1iA1 LYS 502 HE2 0.04 0.07 -0.04 -0.04 2.99 3.02 1r1iA1 LYS 502 HE3 0.04 0.00 -0.03 -0.04 2.99 2.95 1r1iA1 GLU 503 H 0.06 0.21 0.07 -0.55 8.60 8.39 1r1iA1 GLU 503 HA 0.05 0.10 0.04 -0.75 4.29 3.72 1r1iA1 GLU 503 HB2 0.03 -0.02 0.04 -0.04 2.09 2.09 1r1iA1 GLU 503 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 1r1iA1 GLU 503 HG2 0.05 0.10 0.01 -0.04 2.34 2.46 1r1iA1 GLU 503 HG3 0.05 0.00 0.06 -0.04 2.34 2.41 1r1iA1 ASP 504 H 0.04 0.04 -0.43 -0.55 8.40 7.50 1r1iA1 ASP 504 HA 0.03 0.25 1.05 -0.75 4.63 5.21 1r1iA1 ASP 504 HB2 0.02 0.01 0.20 -0.04 2.71 2.90 1r1iA1 ASP 504 HB3 0.02 -0.02 0.05 -0.04 2.70 2.70 1r1iA1 GLU 505 H 0.07 0.30 -0.31 -0.55 8.60 8.11 1r1iA1 GLU 505 HA 0.07 0.18 0.90 -0.75 4.29 4.68 1r1iA1 GLU 505 HB2 0.07 0.33 0.18 -0.04 2.09 2.64 1r1iA1 GLU 505 HB3 0.07 -0.13 0.19 -0.04 1.99 2.08 1r1iA1 GLU 505 HG2 0.05 0.15 -0.17 -0.04 2.34 2.33 1r1iA1 GLU 505 HG3 0.05 -0.10 -0.26 -0.04 2.34 1.99 1r1iA1 TYR 506 H 0.16 0.26 -0.07 -0.55 8.29 8.09 1r1iA1 TYR 506 HA -0.07 0.06 0.13 -0.75 4.56 3.93 1r1iA1 TYR 506 HB2 -0.07 0.24 0.00 -0.04 3.06 3.19 1r1iA1 TYR 506 HB3 -0.02 0.01 0.09 -0.04 2.98 3.01 1r1iA1 TYR 506 HD2 -0.12 0.05 -0.10 -0.04 7.15 6.94 1r1iA1 TYR 506 HE2 -0.32 0.02 -0.06 -0.04 6.85 6.45 1r1iA1 PHE 507 H 0.19 0.13 -0.10 -0.55 8.34 8.00 1r1iA1 PHE 507 HA -0.27 0.12 0.29 -0.75 4.62 4.01 1r1iA1 PHE 507 HB2 -0.05 0.10 0.12 -0.04 3.15 3.27 1r1iA1 PHE 507 HB3 -0.05 -0.06 0.07 -0.04 3.06 2.98 1r1iA1 PHE 507 HD2 -0.08 0.09 -0.14 -0.04 7.28 7.11 1r1iA1 PHE 507 HE2 -0.14 0.05 -0.13 -0.04 7.38 7.12 1r1iA1 PHE 507 HZ -0.25 -0.04 -0.18 -0.04 7.32 6.81 1r1iA1 GLU 508 H 0.14 0.05 -0.32 -0.55 8.60 7.92 1r1iA1 GLU 508 HA 0.14 0.05 0.19 -0.75 4.29 3.92 1r1iA1 GLU 508 HB2 0.08 0.10 0.13 -0.04 2.09 2.37 1r1iA1 GLU 508 HB3 0.09 0.01 0.02 -0.04 1.99 2.07 1r1iA1 GLU 508 HG2 0.08 0.01 0.03 -0.04 2.34 2.42 1r1iA1 GLU 508 HG3 0.13 0.04 0.04 -0.04 2.34 2.50 1r1iA1 ASN 509 H -0.06 0.51 -0.27 -0.55 8.53 8.16 1r1iA1 ASN 509 HA 0.13 0.03 0.67 -0.75 4.76 4.84 1r1iA1 ASN 509 HB2 -0.26 0.10 0.06 -0.04 2.88 2.75 1r1iA1 ASN 509 HB3 -0.32 -0.06 0.01 -0.04 2.79 2.37 1r1iA1 ASN 509 HD21 0.06 -0.03 -0.27 -0.04 7.03 6.74 1r1iA1 ASN 509 HD22 -0.12 0.04 -0.16 -0.04 7.74 7.46 1r1iA1 ILE 510 H -0.48 0.81 0.13 -0.55 8.25 8.16 1r1iA1 ILE 510 HA -0.19 -0.04 0.42 -0.75 4.18 3.61 1r1iA1 ILE 510 HB -0.67 0.18 0.20 -0.04 1.89 1.55 1r1iA1 ILE 510 HG12 -1.43 0.23 -0.08 -0.04 1.49 0.18 1r1iA1 ILE 510 HG13 -0.86 -0.04 -0.03 -0.04 1.21 0.24 1r1iA1 ILE 510 HG23 -0.31 -0.02 -0.11 -0.04 0.93 0.44 1r1iA1 ILE 510 HD13 -1.16 -0.03 -0.02 -0.04 0.88 -0.38 1r1iA1 ILE 511 H -0.16 0.39 -0.53 -0.55 8.25 7.40 1r1iA1 ILE 511 HA 0.01 0.05 0.20 -0.75 4.18 3.69 1r1iA1 ILE 511 HB 0.04 0.03 0.05 -0.04 1.89 1.97 1r1iA1 ILE 511 HG12 -0.69 0.08 -0.11 -0.04 1.49 0.73 1r1iA1 ILE 511 HG13 -0.01 -0.05 -0.14 -0.04 1.21 0.96 1r1iA1 ILE 511 HG23 0.24 -0.00 -0.15 -0.04 0.93 0.98 1r1iA1 ILE 511 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.65 1r1iA1 GLN 512 H 0.06 0.58 0.10 -0.55 8.47 8.66 1r1iA1 GLN 512 HA 0.08 0.00 0.55 -0.75 4.36 4.24 1r1iA1 GLN 512 HB2 0.12 0.16 0.37 -0.04 2.15 2.76 1r1iA1 GLN 512 HB3 0.17 -0.00 0.14 -0.04 2.02 2.28 1r1iA1 GLN 512 HG2 0.05 -0.01 0.03 -0.04 2.40 2.43 1r1iA1 GLN 512 HG3 0.06 -0.01 0.12 -0.04 2.39 2.51 1r1iA1 GLN 512 HE21 0.08 0.28 0.13 -0.04 6.97 7.42 1r1iA1 GLN 512 HE22 0.09 0.02 0.05 -0.04 7.69 7.81 1r1iA1 ASN 513 H 0.11 0.91 -0.12 -0.55 8.53 8.88 1r1iA1 ASN 513 HA 0.12 -0.07 0.13 -0.75 4.76 4.18 1r1iA1 ASN 513 HB2 0.15 0.16 0.11 -0.04 2.88 3.26 1r1iA1 ASN 513 HB3 0.09 -0.02 -0.02 -0.04 2.79 2.80 1r1iA1 ASN 513 HD21 0.01 -0.10 -0.09 -0.04 7.03 6.81 1r1iA1 ASN 513 HD22 0.22 0.02 -0.10 -0.04 7.74 7.84 1r1iA1 LEU 514 H 0.10 0.46 -0.26 -0.55 8.37 8.12 1r1iA1 LEU 514 HA 0.10 -0.06 0.43 -0.75 4.35 4.06 1r1iA1 LEU 514 HB2 0.14 0.13 0.21 -0.04 1.64 2.08 1r1iA1 LEU 514 HB3 0.13 0.04 0.08 -0.04 1.64 1.85 1r1iA1 LEU 514 HG 0.10 0.08 0.05 -0.04 1.64 1.83 1r1iA1 LEU 514 HD13 0.30 -0.01 0.01 -0.04 0.93 1.18 1r1iA1 LEU 514 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 1r1iA1 LYS 515 H 0.08 0.51 0.09 -0.55 8.42 8.54 1r1iA1 LYS 515 HA -0.04 0.36 0.33 -0.75 4.32 4.22 1r1iA1 LYS 515 HB2 0.04 -0.08 0.19 -0.04 1.87 1.97 1r1iA1 LYS 515 HB3 -0.05 -0.10 0.19 -0.04 1.79 1.79 1r1iA1 LYS 515 HG2 -0.25 -0.09 0.11 -0.04 1.46 1.18 1r1iA1 LYS 515 HG3 -0.01 0.18 0.17 -0.04 1.46 1.77 1r1iA1 LYS 515 HD2 0.05 -0.04 -0.15 -0.04 1.69 1.51 1r1iA1 LYS 515 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 1r1iA1 LYS 515 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.86 1r1iA1 LYS 515 HE3 -0.19 -0.01 -0.02 -0.04 2.99 2.73 1r1iA1 PHE 516 H 0.22 0.73 -0.19 -0.55 8.34 8.55 1r1iA1 PHE 516 HA -0.00 -0.09 0.47 -0.75 4.62 4.24 1r1iA1 PHE 516 HB2 0.05 -0.08 -0.00 -0.04 3.15 3.07 1r1iA1 PHE 516 HB3 0.03 0.31 0.29 -0.04 3.06 3.65 1r1iA1 PHE 516 HD2 0.02 0.02 0.06 -0.04 7.28 7.35 1r1iA1 PHE 516 HE2 0.03 -0.05 0.03 -0.04 7.38 7.35 1r1iA1 PHE 516 HZ -0.02 0.14 0.11 -0.04 7.32 7.51 1r1iA1 SER 517 H 0.22 0.63 0.14 -0.55 8.46 8.90 1r1iA1 SER 517 HA -0.37 -0.11 0.02 -0.75 4.49 3.28 1r1iA1 SER 517 HB2 0.07 0.20 0.22 -0.04 3.95 4.39 1r1iA1 SER 517 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.82 1r1iA1 GLN 518 H -0.03 0.53 -0.13 -0.55 8.47 8.28 1r1iA1 GLN 518 HA -0.06 -0.06 0.44 -0.75 4.36 3.92 1r1iA1 GLN 518 HB2 -0.04 -0.01 -0.04 -0.04 2.15 2.03 1r1iA1 GLN 518 HB3 -0.06 0.20 0.11 -0.04 2.02 2.23 1r1iA1 GLN 518 HG2 -0.06 0.22 0.04 -0.04 2.40 2.56 1r1iA1 GLN 518 HG3 -0.06 -0.15 -0.13 -0.04 2.39 2.01 1r1iA1 GLN 518 HE21 -0.01 -0.06 0.05 -0.04 6.97 6.90 1r1iA1 GLN 518 HE22 -0.03 0.02 0.03 -0.04 7.69 7.67 1r1iA1 SER 519 H -0.09 0.82 0.31 -0.55 8.46 8.95 1r1iA1 SER 519 HA -0.08 -0.07 0.55 -0.75 4.49 4.13 1r1iA1 SER 519 HB2 -0.06 0.03 0.21 -0.04 3.95 4.08 1r1iA1 SER 519 HB3 -0.08 0.31 0.31 -0.04 3.93 4.43 1r1iA1 LYS 520 H -0.27 0.54 -0.39 -0.55 8.42 7.73 1r1iA1 LYS 520 HA -0.25 -0.03 0.44 -0.75 4.32 3.73 1r1iA1 LYS 520 HB2 -0.84 -0.07 -0.03 -0.04 1.87 0.89 1r1iA1 LYS 520 HB3 -0.44 0.18 -0.06 -0.04 1.79 1.43 1r1iA1 LYS 520 HG2 -0.23 0.02 -0.12 -0.04 1.46 1.10 1r1iA1 LYS 520 HG3 -0.22 -0.05 -0.01 -0.04 1.46 1.14 1r1iA1 LYS 520 HD2 -0.53 0.01 0.02 -0.04 1.69 1.14 1r1iA1 LYS 520 HD3 -0.36 -0.00 0.00 -0.04 1.68 1.28 1r1iA1 LYS 520 HE2 -0.12 -0.02 0.01 -0.04 2.99 2.83 1r1iA1 LYS 520 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.86 1r1iA1 GLN 521 H -0.14 0.39 -0.64 -0.55 8.47 7.54 1r1iA1 GLN 521 HA -0.12 0.01 0.49 -0.75 4.36 3.98 1r1iA1 GLN 521 HB2 -0.09 0.03 0.11 -0.04 2.15 2.15 1r1iA1 GLN 521 HB3 -0.07 0.20 0.31 -0.04 2.02 2.41 1r1iA1 GLN 521 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.33 1r1iA1 GLN 521 HG3 -0.04 -0.11 -0.07 -0.04 2.39 2.13 1r1iA1 GLN 521 HE21 -0.16 -0.20 0.02 -0.04 6.97 6.59 1r1iA1 GLN 521 HE22 -0.03 -0.06 0.25 -0.04 7.69 7.81 1r1iA1 LEU 522 H -0.09 0.86 0.30 -0.55 8.37 8.90 1r1iA1 LEU 522 HA -0.07 -0.04 0.41 -0.75 4.35 3.90 1r1iA1 LEU 522 HB2 -0.07 0.09 0.12 -0.04 1.64 1.74 1r1iA1 LEU 522 HB3 -0.06 -0.11 0.05 -0.04 1.64 1.47 1r1iA1 LEU 522 HG -0.06 0.20 0.06 -0.04 1.64 1.80 1r1iA1 LEU 522 HD13 -0.06 0.01 -0.11 -0.04 0.93 0.73 1r1iA1 LEU 522 HD23 -0.05 -0.04 -0.07 -0.04 0.89 0.70 1r1iA1 LYS 523 H -0.09 0.34 -0.77 -0.55 8.42 7.34 1r1iA1 LYS 523 HA -0.05 -0.03 0.13 -0.75 4.32 3.61 1r1iA1 LYS 523 HB2 -0.10 0.28 0.08 -0.04 1.87 2.09 1r1iA1 LYS 523 HB3 -0.06 -0.03 -0.07 -0.04 1.79 1.58 1r1iA1 LYS 523 HG2 -0.05 -0.08 0.02 -0.04 1.46 1.31 1r1iA1 LYS 523 HG3 -0.04 -0.08 0.09 -0.04 1.46 1.40 1r1iA1 LYS 523 HD2 -0.06 0.07 0.01 -0.04 1.69 1.66 1r1iA1 LYS 523 HD3 -0.09 0.00 -0.05 -0.04 1.68 1.50 1r1iA1 LYS 523 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1r1iA1 LYS 523 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1r1iA1 LYS 524 H -0.08 0.29 -1.27 -0.55 8.42 6.81 1r1iA1 LYS 524 HA 0.01 0.03 -0.24 -0.75 4.32 3.36 1r1iA1 LYS 524 HB2 -0.18 0.50 -0.00 -0.04 1.87 2.14 1r1iA1 LYS 524 HB3 -0.41 -0.07 -0.18 -0.04 1.79 1.08 1r1iA1 LYS 524 HG2 0.03 -0.08 -0.12 -0.04 1.46 1.24 1r1iA1 LYS 524 HG3 -0.09 0.16 -0.03 -0.04 1.46 1.46 1r1iA1 LYS 524 HD2 -1.10 -0.04 -0.14 -0.04 1.69 0.37 1r1iA1 LYS 524 HD3 0.29 -0.10 -0.10 -0.04 1.68 1.73 1r1iA1 LYS 524 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.85 1r1iA1 LYS 524 HE3 -0.26 0.15 -0.01 -0.04 2.99 2.83 1r1iA1 LEU 525 H -0.04 0.34 0.04 -0.55 8.37 8.16 1r1iA1 LEU 525 HA 0.02 -0.03 0.24 -0.75 4.35 3.82 1r1iA1 LEU 525 HB2 -0.03 0.11 0.13 -0.04 1.64 1.80 1r1iA1 LEU 525 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 1r1iA1 LEU 525 HG -0.02 -0.04 -0.03 -0.04 1.64 1.51 1r1iA1 LEU 525 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1r1iA1 LEU 525 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1r1iA1 ARG 526 H 0.02 0.14 -0.31 -0.55 8.46 7.76 1r1iA1 ARG 526 HA 0.02 0.14 0.42 -0.75 4.34 4.17 1r1iA1 ARG 526 HB2 0.00 0.04 0.03 -0.04 1.90 1.94 1r1iA1 ARG 526 HB3 0.00 -0.04 0.16 -0.04 1.80 1.88 1r1iA1 ARG 526 HG2 -0.01 -0.10 -0.06 -0.04 1.67 1.47 1r1iA1 ARG 526 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1r1iA1 ARG 526 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 1r1iA1 ARG 526 HD3 -0.01 0.06 -0.08 -0.04 3.22 3.15 1r1iA1 GLU 527 H 0.08 0.56 -0.21 -0.55 8.60 8.49 1r1iA1 GLU 527 HA 0.01 0.12 0.96 -0.75 4.29 4.63 1r1iA1 GLU 527 HB2 0.06 0.04 0.02 -0.04 2.09 2.17 1r1iA1 GLU 527 HB3 0.06 0.05 -0.16 -0.04 1.99 1.89 1r1iA1 GLU 527 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 1r1iA1 GLU 527 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1r1iA1 LYS 528 H -0.01 0.07 0.13 -0.55 8.42 8.06 1r1iA1 LYS 528 HA -0.09 0.33 0.83 -0.75 4.32 4.63 1r1iA1 LYS 528 HB2 -0.03 -0.09 0.16 -0.04 1.87 1.87 1r1iA1 LYS 528 HB3 -0.05 0.08 0.07 -0.04 1.79 1.85 1r1iA1 LYS 528 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.38 1r1iA1 LYS 528 HG3 -0.03 -0.00 -0.06 -0.04 1.46 1.33 1r1iA1 LYS 528 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1r1iA1 LYS 528 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 1r1iA1 LYS 528 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 1r1iA1 LYS 528 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.93 1r1iA1 VAL 529 H -0.33 0.42 0.11 -0.55 8.24 7.89 1r1iA1 VAL 529 HA -0.16 -0.04 0.35 -0.75 4.13 3.54 1r1iA1 VAL 529 HB -0.14 -0.02 0.05 -0.04 2.12 1.97 1r1iA1 VAL 529 HG13 -0.06 0.01 -0.45 -0.04 0.97 0.42 1r1iA1 VAL 529 HG23 -0.21 0.04 -0.17 -0.04 0.95 0.57 1r1iA1 ASP 530 H 0.01 0.09 0.15 -0.55 8.40 8.11 1r1iA1 ASP 530 HA -0.01 0.11 0.70 -0.75 4.63 4.67 1r1iA1 ASP 530 HB2 0.02 0.11 0.15 -0.04 2.71 2.95 1r1iA1 ASP 530 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 1r1iA1 LYS 531 H -0.02 0.21 0.19 -0.55 8.42 8.26 1r1iA1 LYS 531 HA -0.04 0.14 0.29 -0.75 4.32 3.96 1r1iA1 LYS 531 HB2 -0.01 -0.07 0.12 -0.04 1.87 1.86 1r1iA1 LYS 531 HB3 -0.02 0.00 0.01 -0.04 1.79 1.74 1r1iA1 LYS 531 HG2 -0.04 0.08 0.05 -0.04 1.46 1.51 1r1iA1 LYS 531 HG3 -0.03 0.06 0.06 -0.04 1.46 1.51 1r1iA1 LYS 531 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.60 1r1iA1 LYS 531 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 1r1iA1 LYS 531 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1r1iA1 LYS 531 HE3 -0.03 0.05 0.03 -0.04 2.99 3.00 1r1iA1 ASP 532 H 0.02 -0.04 -0.64 -0.55 8.40 7.19 1r1iA1 ASP 532 HA 0.05 0.13 0.09 -0.75 4.63 4.16 1r1iA1 ASP 532 HB2 0.04 -0.02 0.02 -0.04 2.71 2.71 1r1iA1 ASP 532 HB3 0.09 -0.05 0.00 -0.04 2.70 2.70 1r1iA1 GLU 533 H 0.04 0.38 -0.37 -0.55 8.60 8.11 1r1iA1 GLU 533 HA 0.19 -0.06 0.10 -0.75 4.29 3.77 1r1iA1 GLU 533 HB2 0.05 -0.09 0.03 -0.04 2.09 2.04 1r1iA1 GLU 533 HB3 0.03 0.14 0.03 -0.04 1.99 2.15 1r1iA1 GLU 533 HG2 0.06 0.13 -0.26 -0.04 2.34 2.23 1r1iA1 GLU 533 HG3 0.07 -0.08 -0.00 -0.04 2.34 2.29 1r1iA1 TRP 534 H 0.40 0.05 0.12 -0.55 7.97 8.00 1r1iA1 TRP 534 HA -0.06 0.19 0.81 -0.75 4.62 4.81 1r1iA1 TRP 534 HB2 -0.02 -0.04 0.04 -0.04 3.23 3.17 1r1iA1 TRP 534 HB3 -0.04 0.01 -0.03 -0.04 3.23 3.13 1r1iA1 TRP 534 HD1 -0.02 0.07 -0.09 -0.04 7.22 7.15 1r1iA1 TRP 534 HE1 -0.01 0.01 -0.00 -0.04 10.20 10.15 1r1iA1 TRP 534 HE3 0.00 0.10 -0.13 -0.04 7.59 7.52 1r1iA1 TRP 534 HZ2 -0.03 0.01 -0.19 -0.04 7.44 7.19 1r1iA1 TRP 534 HZ3 0.03 0.02 -0.57 -0.04 7.13 6.57 1r1iA1 TRP 534 HH2 -0.01 0.05 -0.56 -0.04 7.19 6.63 1r1iA1 ILE 535 H -0.07 0.11 0.03 -0.55 8.25 7.77 1r1iA1 ILE 535 HA -0.08 0.23 0.69 -0.75 4.18 4.27 1r1iA1 ILE 535 HB -0.30 0.02 -0.02 -0.04 1.89 1.55 1r1iA1 ILE 535 HG12 -0.19 -0.04 -0.03 -0.04 1.49 1.19 1r1iA1 ILE 535 HG13 -0.37 0.01 -0.26 -0.04 1.21 0.54 1r1iA1 ILE 535 HG23 -0.15 0.02 -0.13 -0.04 0.93 0.62 1r1iA1 ILE 535 HD13 -0.20 -0.00 -0.22 -0.04 0.88 0.42 1r1iA1 SER 536 H 0.11 0.05 -0.10 -0.55 8.46 7.98 1r1iA1 SER 536 HA -0.13 0.24 1.00 -0.75 4.49 4.84 1r1iA1 SER 536 HB2 -0.03 -0.09 -0.14 -0.04 3.95 3.65 1r1iA1 SER 536 HB3 0.23 0.01 -0.05 -0.04 3.93 4.08 1r1iA1 GLY 537 H 0.01 0.18 0.01 -0.55 8.43 8.08 1r1iA1 GLY 537 HA2 -0.00 0.09 0.55 -0.51 4.01 4.13 1r1iA1 GLY 537 HA3 -0.00 0.07 0.29 -0.51 4.01 3.86 1r1iA1 ALA 538 H -0.04 0.19 0.13 -0.55 8.40 8.14 1r1iA1 ALA 538 HA 0.05 0.15 0.65 -0.75 4.34 4.44 1r1iA1 ALA 538 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 1r1iA1 ALA 539 H -0.05 0.05 -0.77 -0.55 8.40 7.08 1r1iA1 ALA 539 HA -0.41 0.11 -0.29 -0.75 4.34 2.99 1r1iA1 ALA 539 HB3 -0.11 0.02 -0.04 -0.04 1.41 1.23 1r1iA1 VAL 540 H -0.12 0.38 -0.38 -0.55 8.24 7.57 1r1iA1 VAL 540 HA -0.06 0.21 0.22 -0.75 4.13 3.75 1r1iA1 VAL 540 HB 0.10 0.04 -0.19 -0.04 2.12 2.03 1r1iA1 VAL 540 HG13 0.14 -0.03 -0.44 -0.04 0.97 0.60 1r1iA1 VAL 540 HG23 0.04 -0.06 -0.25 -0.04 0.95 0.65 1r1iA1 VAL 541 H -0.01 0.18 -0.03 -0.55 8.24 7.84 1r1iA1 VAL 541 HA -0.10 0.13 0.38 -0.75 4.13 3.78 1r1iA1 VAL 541 HB -0.07 -0.05 0.13 -0.04 2.12 2.09 1r1iA1 VAL 541 HG13 -0.42 0.03 -0.07 -0.04 0.97 0.47 1r1iA1 VAL 541 HG23 -0.08 0.06 -0.20 -0.04 0.95 0.68 1r1iA1 ASN 542 H -0.06 0.37 -0.16 -0.55 8.53 8.13 1r1iA1 ASN 542 HA -0.03 0.13 0.52 -0.75 4.76 4.62 1r1iA1 ASN 542 HB2 -0.02 -0.09 -0.35 -0.04 2.88 2.38 1r1iA1 ASN 542 HB3 -0.71 0.02 -0.18 -0.04 2.79 1.88 1r1iA1 ASN 542 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.94 1r1iA1 ASN 542 HD22 0.06 -0.04 -0.09 -0.04 7.74 7.63 1r1iA1 ALA 543 H -0.41 0.28 0.20 -0.55 8.40 7.92 1r1iA1 ALA 543 HA -0.41 0.12 0.37 -0.75 4.34 3.66 1r1iA1 ALA 543 HB3 -0.25 0.06 0.17 -0.04 1.41 1.35 1r1iA1 PHE 544 H -0.29 0.48 0.34 -0.55 8.34 8.33 1r1iA1 PHE 544 HA -0.01 0.19 0.91 -0.75 4.62 4.95 1r1iA1 PHE 544 HB2 -0.14 -0.07 -0.12 -0.04 3.15 2.77 1r1iA1 PHE 544 HB3 -0.10 0.05 -0.05 -0.04 3.06 2.92 1r1iA1 PHE 544 HD2 -0.05 0.01 -0.16 -0.04 7.28 7.03 1r1iA1 PHE 544 HE2 0.01 0.01 -0.19 -0.04 7.38 7.17 1r1iA1 PHE 544 HZ 0.01 -0.02 -0.19 -0.04 7.32 7.08 1r1iA1 TYR 545 H 0.12 0.25 0.18 -0.55 8.29 8.28 1r1iA1 TYR 545 HA -0.08 0.38 0.72 -0.75 4.56 4.83 1r1iA1 TYR 545 HB2 0.02 0.03 0.01 -0.04 3.06 3.08 1r1iA1 TYR 545 HB3 -0.11 -0.11 0.01 -0.04 2.98 2.73 1r1iA1 TYR 545 HD2 -0.08 -0.08 -0.35 -0.04 7.15 6.60 1r1iA1 TYR 545 HE2 -0.12 -0.04 -0.31 -0.04 6.85 6.33 1r1iA1 SER 546 H -0.92 0.49 0.23 -0.55 8.46 7.71 1r1iA1 SER 546 HA -0.41 0.21 1.02 -0.75 4.49 4.56 1r1iA1 SER 546 HB2 -0.32 0.05 -0.07 -0.04 3.95 3.57 1r1iA1 SER 546 HB3 -0.41 -0.07 -0.02 -0.04 3.93 3.38 1r1iA1 SER 547 H -0.38 0.14 0.13 -0.55 8.46 7.79 1r1iA1 SER 547 HA -0.32 0.27 0.75 -0.75 4.49 4.44 1r1iA1 SER 547 HB2 -1.00 -0.01 0.02 -0.04 3.95 2.92 1r1iA1 SER 547 HB3 -1.98 0.11 -0.06 -0.04 3.93 1.96 1r1iA1 GLY 548 H -0.29 0.05 0.05 -0.55 8.43 7.69 1r1iA1 GLY 548 HA2 -0.09 0.17 0.42 -0.51 4.01 4.00 1r1iA1 GLY 548 HA3 -0.11 0.00 0.23 -0.51 4.01 3.62 1r1iA1 ARG 549 H -0.28 -0.13 -0.73 -0.55 8.46 6.78 1r1iA1 ARG 549 HA -0.13 0.21 0.04 -0.75 4.34 3.71 1r1iA1 ARG 549 HB2 -0.26 -0.18 -0.09 -0.04 1.90 1.34 1r1iA1 ARG 549 HB3 -0.20 0.06 -0.19 -0.04 1.80 1.43 1r1iA1 ARG 549 HG2 -0.16 0.00 -0.13 -0.04 1.67 1.33 1r1iA1 ARG 549 HG3 -0.12 0.12 -0.16 -0.04 1.67 1.47 1r1iA1 ARG 549 HD2 -0.12 -0.05 -0.27 -0.04 3.22 2.74 1r1iA1 ARG 549 HD3 -0.16 -0.11 -0.12 -0.04 3.22 2.78 1r1iA1 ASN 550 H -0.23 0.14 -0.48 -0.55 8.53 7.42 1r1iA1 ASN 550 HA -0.09 0.09 0.27 -0.75 4.76 4.28 1r1iA1 ASN 550 HB2 -0.05 -0.01 -0.11 -0.04 2.88 2.68 1r1iA1 ASN 550 HB3 -0.05 0.13 0.41 -0.04 2.79 3.24 1r1iA1 ASN 550 HD21 -0.05 -0.08 -0.07 -0.04 7.03 6.78 1r1iA1 ASN 550 HD22 -0.04 0.16 -0.07 -0.04 7.74 7.75 1r1iA1 GLN 551 H -0.53 0.11 0.06 -0.55 8.47 7.56 1r1iA1 GLN 551 HA -0.11 0.46 1.01 -0.75 4.36 4.97 1r1iA1 GLN 551 HB2 -0.24 -0.12 -0.27 -0.04 2.15 1.49 1r1iA1 GLN 551 HB3 -0.26 -0.15 -0.22 -0.04 2.02 1.35 1r1iA1 GLN 551 HG2 -0.21 0.11 -0.22 -0.04 2.40 2.04 1r1iA1 GLN 551 HG3 -0.16 0.12 -0.18 -0.04 2.39 2.13 1r1iA1 GLN 551 HE21 -0.37 0.05 -0.11 -0.04 6.97 6.50 1r1iA1 GLN 551 HE22 -0.31 -0.12 -0.22 -0.04 7.69 7.00 1r1iA1 ILE 552 H -0.05 0.71 0.34 -0.55 8.25 8.70 1r1iA1 ILE 552 HA -0.04 0.27 1.00 -0.75 4.18 4.66 1r1iA1 ILE 552 HB -0.01 -0.02 0.02 -0.04 1.89 1.84 1r1iA1 ILE 552 HG12 0.06 0.19 -0.08 -0.04 1.49 1.62 1r1iA1 ILE 552 HG13 0.09 -0.22 0.14 -0.04 1.21 1.17 1r1iA1 ILE 552 HG23 0.17 0.01 -0.19 -0.04 0.93 0.88 1r1iA1 ILE 552 HD13 0.26 -0.00 -0.11 -0.04 0.88 0.98 1r1iA1 VAL 553 H -0.35 0.51 0.24 -0.55 8.24 8.09 1r1iA1 VAL 553 HA -0.23 0.17 0.94 -0.75 4.13 4.26 1r1iA1 VAL 553 HB 0.12 -0.07 -0.00 -0.04 2.12 2.12 1r1iA1 VAL 553 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.71 1r1iA1 VAL 553 HG23 -0.19 0.03 -0.32 -0.04 0.95 0.42 1r1iA1 PHE 554 H 0.08 0.58 0.10 -0.55 8.34 8.55 1r1iA1 PHE 554 HA -0.01 0.21 0.98 -0.75 4.62 5.05 1r1iA1 PHE 554 HB2 -0.04 -0.04 0.19 -0.04 3.15 3.22 1r1iA1 PHE 554 HB3 -0.09 -0.01 0.06 -0.04 3.06 2.98 1r1iA1 PHE 554 HD2 -0.06 0.03 -0.12 -0.04 7.28 7.09 1r1iA1 PHE 554 HE2 0.01 0.04 -0.25 -0.04 7.38 7.14 1r1iA1 PHE 554 HZ 0.06 0.05 0.04 -0.04 7.32 7.43 1r1iA1 PRO 555 HA 0.17 0.14 0.60 -0.51 4.44 4.85 1r1iA1 PRO 555 HB2 0.04 0.11 0.15 -0.04 2.28 2.55 1r1iA1 PRO 555 HB3 0.09 0.01 0.06 -0.04 2.02 2.14 1r1iA1 PRO 555 HG2 0.29 0.04 -0.10 -0.04 2.03 2.22 1r1iA1 PRO 555 HG3 0.29 0.08 -0.03 -0.04 2.03 2.32 1r1iA1 PRO 555 HD2 0.05 0.28 0.11 -0.04 3.68 4.08 1r1iA1 PRO 555 HD3 0.18 -0.02 -0.37 -0.04 3.65 3.41 1r1iA1 ALA 556 H -0.04 0.36 0.37 -0.55 8.40 8.54 1r1iA1 ALA 556 HA -0.50 -0.04 0.49 -0.75 4.34 3.53 1r1iA1 ALA 556 HB3 -0.50 0.02 0.09 -0.04 1.41 0.97 1r1iA1 GLY 557 H -0.04 0.10 -0.53 -0.55 8.43 7.42 1r1iA1 GLY 557 HA2 0.05 0.01 -0.02 -0.51 4.01 3.54 1r1iA1 GLY 557 HA3 -0.08 0.13 -0.14 -0.51 4.01 3.41 1r1iA1 ILE 558 H -0.06 0.29 -0.07 -0.55 8.25 7.85 1r1iA1 ILE 558 HA -0.21 0.13 0.78 -0.75 4.18 4.12 1r1iA1 ILE 558 HB -0.26 -0.03 -0.07 -0.04 1.89 1.49 1r1iA1 ILE 558 HG12 -0.43 -0.07 -0.12 -0.04 1.49 0.83 1r1iA1 ILE 558 HG13 -0.98 0.00 0.08 -0.04 1.21 0.27 1r1iA1 ILE 558 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.80 1r1iA1 ILE 558 HD13 -0.96 -0.00 -0.15 -0.04 0.88 -0.28 1r1iA1 LEU 559 H -0.01 0.26 -0.40 -0.55 8.37 7.67 1r1iA1 LEU 559 HA -0.28 -0.08 0.01 -0.75 4.35 3.25 1r1iA1 LEU 559 HB2 -0.05 0.06 0.27 -0.04 1.64 1.87 1r1iA1 LEU 559 HB3 -0.37 -0.18 0.10 -0.04 1.64 1.16 1r1iA1 LEU 559 HG -0.17 0.07 -0.19 -0.04 1.64 1.30 1r1iA1 LEU 559 HD13 -0.21 -0.05 -0.09 -0.04 0.93 0.55 1r1iA1 LEU 559 HD23 -0.25 -0.04 -0.19 -0.04 0.89 0.37 1r1iA1 GLN 560 H 0.62 0.85 0.68 -0.55 8.47 10.08 1r1iA1 GLN 560 HA -0.25 0.01 0.73 -0.75 4.36 4.10 1r1iA1 GLN 560 HB2 0.05 -0.08 0.10 -0.04 2.15 2.18 1r1iA1 GLN 560 HB3 0.23 0.10 -0.45 -0.04 2.02 1.86 1r1iA1 GLN 560 HG2 0.13 0.18 -0.37 -0.04 2.40 2.30 1r1iA1 GLN 560 HG3 0.13 0.05 -0.33 -0.04 2.39 2.19 1r1iA1 GLN 560 HE21 0.08 -0.10 -0.07 -0.04 6.97 6.83 1r1iA1 GLN 560 HE22 0.05 0.33 -0.01 -0.04 7.69 8.03 1r1iA1 PRO 561 HA -0.06 -0.14 0.21 -0.51 4.44 3.94 1r1iA1 PRO 561 HB2 -0.07 0.07 -0.03 -0.04 2.28 2.21 1r1iA1 PRO 561 HB3 -0.09 -0.02 0.00 -0.04 2.02 1.87 1r1iA1 PRO 561 HG2 -0.09 0.03 0.07 -0.04 2.03 1.99 1r1iA1 PRO 561 HG3 -0.17 -0.06 0.02 -0.04 2.03 1.78 1r1iA1 PRO 561 HD2 -0.05 0.16 0.21 -0.04 3.68 3.95 1r1iA1 PRO 561 HD3 -0.24 0.15 0.32 -0.04 3.65 3.84 1r1iA1 PRO 562 HA -0.13 -0.02 0.25 -0.51 4.44 4.02 1r1iA1 PRO 562 HB2 -0.30 0.03 -0.02 -0.04 2.28 1.95 1r1iA1 PRO 562 HB3 -0.21 0.01 0.02 -0.04 2.02 1.79 1r1iA1 PRO 562 HG2 -1.01 0.05 -0.06 -0.04 2.03 0.97 1r1iA1 PRO 562 HG3 -0.45 0.03 -0.01 -0.04 2.03 1.55 1r1iA1 PRO 562 HD2 -0.46 0.14 0.16 -0.04 3.68 3.47 1r1iA1 PRO 562 HD3 -0.25 0.11 0.28 -0.04 3.65 3.75 1r1iA1 PHE 563 H 0.14 0.46 0.10 -0.55 8.34 8.49 1r1iA1 PHE 563 HA -0.02 0.03 0.43 -0.75 4.62 4.31 1r1iA1 PHE 563 HB2 0.09 0.17 0.10 -0.04 3.15 3.47 1r1iA1 PHE 563 HB3 0.01 -0.13 -0.08 -0.04 3.06 2.83 1r1iA1 PHE 563 HD2 -0.06 0.20 -0.10 -0.04 7.28 7.28 1r1iA1 PHE 563 HE2 -0.28 0.04 -0.04 -0.04 7.38 7.05 1r1iA1 PHE 563 HZ -0.51 -0.01 -0.01 -0.04 7.32 6.75 1r1iA1 PHE 564 H 0.26 0.39 -0.41 -0.55 8.34 8.03 1r1iA1 PHE 564 HA -0.01 0.12 0.65 -0.75 4.62 4.62 1r1iA1 PHE 564 HB2 -0.03 0.00 -0.10 -0.04 3.15 2.99 1r1iA1 PHE 564 HB3 0.01 -0.01 -0.38 -0.04 3.06 2.64 1r1iA1 PHE 564 HD2 0.04 0.03 -0.16 -0.04 7.28 7.15 1r1iA1 PHE 564 HE2 0.09 -1.74 -1.48 -0.04 7.38 4.20 1r1iA1 PHE 564 HZ 0.32 -0.04 0.04 -0.04 7.32 7.60 1r1iA1 SER 565 H -0.10 0.30 0.03 -0.55 8.46 8.15 1r1iA1 SER 565 HA -0.74 0.17 0.07 -0.75 4.49 3.23 1r1iA1 SER 565 HB2 -0.26 0.19 0.13 -0.04 3.95 3.96 1r1iA1 SER 565 HB3 -0.14 -0.20 0.09 -0.04 3.93 3.64 1r1iA1 ALA 566 H -0.11 0.18 0.08 -0.55 8.40 8.00 1r1iA1 ALA 566 HA 0.05 0.07 0.29 -0.75 4.34 4.00 1r1iA1 ALA 566 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1r1iA1 GLN 567 H -0.07 -0.25 -1.26 -0.55 8.47 6.34 1r1iA1 GLN 567 HA -0.00 0.19 0.15 -0.75 4.36 3.95 1r1iA1 GLN 567 HB2 -0.05 -0.08 -0.04 -0.04 2.15 1.94 1r1iA1 GLN 567 HB3 -0.03 0.00 -0.17 -0.04 2.02 1.79 1r1iA1 GLN 567 HG2 -0.02 -0.01 -0.05 -0.04 2.40 2.28 1r1iA1 GLN 567 HG3 -0.00 -0.01 -0.04 -0.04 2.39 2.30 1r1iA1 GLN 567 HE21 0.01 0.02 -0.08 -0.04 6.97 6.88 1r1iA1 GLN 567 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 1r1iA1 GLN 568 H -0.05 -0.02 0.01 -0.55 8.47 7.87 1r1iA1 GLN 568 HA -0.00 0.14 0.55 -0.75 4.36 4.29 1r1iA1 GLN 568 HB2 -0.01 -0.03 0.17 -0.04 2.15 2.23 1r1iA1 GLN 568 HB3 -0.04 -0.04 0.09 -0.04 2.02 1.99 1r1iA1 GLN 568 HG2 -0.03 -0.05 -0.12 -0.04 2.40 2.16 1r1iA1 GLN 568 HG3 -0.02 0.18 -0.09 -0.04 2.39 2.41 1r1iA1 GLN 568 HE21 -0.05 0.41 -0.40 -0.04 6.97 6.89 1r1iA1 GLN 568 HE22 -0.02 -0.05 -0.38 -0.04 7.69 7.19 1r1iA1 SER 569 H 0.02 0.07 0.15 -0.55 8.46 8.15 1r1iA1 SER 569 HA 0.02 0.21 0.56 -0.75 4.49 4.53 1r1iA1 SER 569 HB2 -0.05 -0.09 0.02 -0.04 3.95 3.79 1r1iA1 SER 569 HB3 -0.11 0.00 0.13 -0.04 3.93 3.91 1r1iA1 ASN 570 H -0.01 0.16 0.19 -0.55 8.53 8.31 1r1iA1 ASN 570 HA -0.01 0.14 0.12 -0.75 4.76 4.26 1r1iA1 ASN 570 HB2 0.14 0.01 0.05 -0.04 2.88 3.04 1r1iA1 ASN 570 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 1r1iA1 ASN 570 HD21 0.11 0.06 0.00 -0.04 7.03 7.17 1r1iA1 ASN 570 HD22 -0.12 0.01 -0.01 -0.04 7.74 7.58 1r1iA1 SER 571 H -0.13 0.05 0.01 -0.55 8.46 7.86 1r1iA1 SER 571 HA -0.96 0.12 0.49 -0.75 4.49 3.39 1r1iA1 SER 571 HB2 -0.03 0.10 -0.23 -0.04 3.95 3.75 1r1iA1 SER 571 HB3 -0.22 0.00 0.04 -0.04 3.93 3.71 1r1iA1 LEU 572 H -0.05 0.22 -0.46 -0.55 8.37 7.53 1r1iA1 LEU 572 HA -0.05 0.16 0.59 -0.75 4.35 4.29 1r1iA1 LEU 572 HB2 -0.03 0.09 -0.08 -0.04 1.64 1.58 1r1iA1 LEU 572 HB3 -0.03 0.06 0.03 -0.04 1.64 1.65 1r1iA1 LEU 572 HG -0.01 -0.24 -0.15 -0.04 1.64 1.20 1r1iA1 LEU 572 HD13 0.01 0.11 0.04 -0.04 0.93 1.05 1r1iA1 LEU 572 HD23 0.05 0.04 -0.09 -0.04 0.89 0.84 1r1iA1 ASN 573 H -0.02 0.13 -0.10 -0.55 8.53 7.99 1r1iA1 ASN 573 HA 0.00 0.37 0.77 -0.75 4.76 5.15 1r1iA1 ASN 573 HB2 -0.09 0.05 0.21 -0.04 2.88 3.00 1r1iA1 ASN 573 HB3 -0.18 -0.02 -0.03 -0.04 2.79 2.52 1r1iA1 ASN 573 HD21 -0.00 0.20 -0.16 -0.04 7.03 7.03 1r1iA1 ASN 573 HD22 -0.05 -0.04 -0.11 -0.04 7.74 7.50 1r1iA1 TYR 574 H 0.17 0.70 0.01 -0.55 8.29 8.62 1r1iA1 TYR 574 HA 0.11 0.02 0.57 -0.75 4.56 4.52 1r1iA1 TYR 574 HB2 0.17 0.01 0.02 -0.04 3.06 3.23 1r1iA1 TYR 574 HB3 0.43 0.10 -0.11 -0.04 2.98 3.36 1r1iA1 TYR 574 HD2 0.03 0.18 -0.10 -0.04 7.15 7.21 1r1iA1 TYR 574 HE2 -0.18 -0.02 -0.11 -0.04 6.85 6.49 1r1iA1 GLY 575 H -0.03 0.28 -0.31 -0.55 8.43 7.82 1r1iA1 GLY 575 HA2 -1.48 0.00 0.49 -0.51 4.01 2.51 1r1iA1 GLY 575 HA3 -0.46 0.12 0.43 -0.51 4.01 3.58 1r1iA1 GLY 576 H -0.01 0.06 -0.98 -0.55 8.43 6.95 1r1iA1 GLY 576 HA2 0.03 0.12 0.23 -0.51 4.01 3.88 1r1iA1 GLY 576 HA3 0.02 0.20 0.38 -0.51 4.01 4.10 1r1iA1 ILE 577 H 0.17 0.57 0.27 -0.55 8.25 8.71 1r1iA1 ILE 577 HA 0.10 0.04 0.42 -0.75 4.18 3.99 1r1iA1 ILE 577 HB 0.14 0.00 -0.15 -0.04 1.89 1.84 1r1iA1 ILE 577 HG12 -0.19 0.01 -0.16 -0.04 1.49 1.11 1r1iA1 ILE 577 HG13 -0.34 -0.02 -0.16 -0.04 1.21 0.65 1r1iA1 ILE 577 HG23 -0.11 0.03 -0.22 -0.04 0.93 0.59 1r1iA1 ILE 577 HD13 -0.14 -0.01 -0.00 -0.04 0.88 0.68 1r1iA1 GLY 578 H 0.03 0.61 -0.13 -0.55 8.43 8.39 1r1iA1 GLY 578 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 1r1iA1 GLY 578 HA3 0.09 0.08 0.31 -0.51 4.01 3.98 1r1iA1 MET 579 H 0.16 0.29 -0.47 -0.55 8.47 7.90 1r1iA1 MET 579 HA 0.23 0.18 0.24 -0.75 4.52 4.42 1r1iA1 MET 579 HB2 0.19 -0.11 -0.07 -0.04 2.15 2.12 1r1iA1 MET 579 HB3 0.17 0.19 -0.06 -0.04 2.03 2.30 1r1iA1 MET 579 HG2 0.69 0.08 -0.00 -0.04 2.63 3.36 1r1iA1 MET 579 HG3 0.36 0.07 -0.22 -0.04 2.56 2.73 1r1iA1 MET 579 HE3 0.65 -0.01 -0.09 -0.04 2.10 2.60 1r1iA1 VAL 580 H 0.20 0.35 -0.49 -0.55 8.24 7.75 1r1iA1 VAL 580 HA 0.28 0.02 0.46 -0.75 4.13 4.13 1r1iA1 VAL 580 HB 0.14 0.05 0.18 -0.04 2.12 2.45 1r1iA1 VAL 580 HG13 0.27 -0.02 -0.20 -0.04 0.97 0.98 1r1iA1 VAL 580 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.95 1r1iA1 ILE 581 H 0.10 0.54 -0.20 -0.55 8.25 8.15 1r1iA1 ILE 581 HA 0.53 0.00 0.32 -0.75 4.18 4.28 1r1iA1 ILE 581 HB 0.01 0.20 0.09 -0.04 1.89 2.14 1r1iA1 ILE 581 HG12 -0.62 -0.06 -0.12 -0.04 1.49 0.65 1r1iA1 ILE 581 HG13 -0.87 -0.04 -0.11 -0.04 1.21 0.16 1r1iA1 ILE 581 HG23 0.09 -0.02 -0.28 -0.04 0.93 0.68 1r1iA1 ILE 581 HD13 -0.25 0.02 -0.36 -0.04 0.88 0.25 1r1iA1 GLY 582 H 0.19 0.44 -0.27 -0.55 8.43 8.24 1r1iA1 GLY 582 HA2 0.14 0.06 0.51 -0.51 4.01 4.21 1r1iA1 GLY 582 HA3 0.18 0.12 0.25 -0.51 4.01 4.04 1r1iA1 HIS 583 H 0.33 0.26 -0.53 -0.55 8.41 7.92 1r1iA1 HIS 583 HA 0.11 0.22 0.49 -0.75 4.63 4.70 1r1iA1 HIS 583 HB2 0.24 0.06 0.08 -0.04 3.26 3.61 1r1iA1 HIS 583 HB3 0.23 0.14 0.19 -0.04 3.20 3.71 1r1iA1 HIS 583 HD2 0.29 0.01 -0.30 -0.04 6.97 6.92 1r1iA1 HIS 583 HE1 0.21 -0.04 -0.04 -0.04 7.75 7.84 1r1iA1 GLU 584 H 0.36 0.48 -0.17 -0.55 8.60 8.72 1r1iA1 GLU 584 HA 0.35 -0.03 0.03 -0.75 4.29 3.89 1r1iA1 GLU 584 HB2 0.16 0.05 0.07 -0.04 2.09 2.32 1r1iA1 GLU 584 HB3 0.13 0.09 -0.11 -0.04 1.99 2.06 1r1iA1 GLU 584 HG2 0.29 0.29 0.08 -0.04 2.34 2.96 1r1iA1 GLU 584 HG3 -0.34 -0.03 -0.02 -0.04 2.34 1.92 1r1iA1 ILE 585 H 0.14 0.53 -0.17 -0.55 8.25 8.20 1r1iA1 ILE 585 HA -0.07 0.03 0.22 -0.75 4.18 3.61 1r1iA1 ILE 585 HB 0.02 0.03 0.10 -0.04 1.89 2.00 1r1iA1 ILE 585 HG12 -0.04 0.03 -0.03 -0.04 1.49 1.41 1r1iA1 ILE 585 HG13 0.09 -0.06 -0.01 -0.04 1.21 1.19 1r1iA1 ILE 585 HG23 -0.34 0.00 -0.26 -0.04 0.93 0.29 1r1iA1 ILE 585 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 1r1iA1 THR 586 H -0.02 0.48 -0.49 -0.55 8.28 7.70 1r1iA1 THR 586 HA -0.05 0.01 0.23 -0.75 4.39 3.82 1r1iA1 THR 586 HB -0.09 0.20 0.18 -0.04 4.32 4.57 1r1iA1 THR 586 HG23 0.05 -0.07 -0.05 -0.04 1.22 1.10 1r1iA1 HIS 587 H -0.13 0.48 -0.34 -0.55 8.41 7.87 1r1iA1 HIS 587 HA -0.09 -0.17 0.39 -0.75 4.63 4.01 1r1iA1 HIS 587 HB2 -0.24 0.52 0.10 -0.04 3.26 3.60 1r1iA1 HIS 587 HB3 -0.17 -0.07 -0.15 -0.04 3.20 2.76 1r1iA1 HIS 587 HD2 -0.07 0.01 -0.25 -0.04 6.97 6.62 1r1iA1 HIS 587 HE1 -0.04 -0.11 -0.19 -0.04 7.75 7.37 1r1iA1 GLY 588 H -0.87 0.35 -0.27 -0.55 8.43 7.09 1r1iA1 GLY 588 HA2 -0.89 0.01 0.35 -0.51 4.01 2.97 1r1iA1 GLY 588 HA3 -0.91 0.23 0.11 -0.51 4.01 2.93 1r1iA1 PHE 589 H 0.16 0.78 -0.16 -0.55 8.34 8.57 1r1iA1 PHE 589 HA 0.26 0.19 0.44 -0.75 4.62 4.76 1r1iA1 PHE 589 HB2 -0.41 -0.02 -0.04 -0.04 3.15 2.64 1r1iA1 PHE 589 HB3 0.52 -0.07 0.02 -0.04 3.06 3.48 1r1iA1 PHE 589 HD2 0.08 0.12 -0.03 -0.04 7.28 7.40 1r1iA1 PHE 589 HE2 -0.28 0.11 -0.06 -0.04 7.38 7.10 1r1iA1 PHE 589 HZ -0.46 -0.02 -0.10 -0.04 7.32 6.70 1r1iA1 ASP 590 H 0.17 0.19 -0.01 -0.55 8.40 8.20 1r1iA1 ASP 590 HA 0.50 0.10 0.29 -0.75 4.63 4.76 1r1iA1 ASP 590 HB2 0.14 -0.03 0.17 -0.04 2.71 2.96 1r1iA1 ASP 590 HB3 0.09 0.13 0.08 -0.04 2.70 2.96 1r1iA1 ASP 591 H 0.22 0.10 0.09 -0.55 8.40 8.27 1r1iA1 ASP 591 HA 0.01 0.14 0.36 -0.75 4.63 4.39 1r1iA1 ASP 591 HB2 0.04 0.06 0.12 -0.04 2.71 2.89 1r1iA1 ASP 591 HB3 0.18 -0.02 0.10 -0.04 2.70 2.92 1r1iA1 ASN 592 H 0.11 -0.07 -0.45 -0.55 8.53 7.57 1r1iA1 ASN 592 HA 0.07 0.22 0.89 -0.75 4.76 5.18 1r1iA1 ASN 592 HB2 0.08 0.01 0.04 -0.04 2.88 2.97 1r1iA1 ASN 592 HB3 0.13 -0.07 0.11 -0.04 2.79 2.92 1r1iA1 ASN 592 HD21 0.21 -0.01 -0.05 -0.04 7.03 7.14 1r1iA1 ASN 592 HD22 0.11 0.05 0.02 -0.04 7.74 7.88 1r1iA1 GLY 593 H 0.15 0.04 -0.05 -0.55 8.43 8.02 1r1iA1 GLY 593 HA2 0.46 -0.03 0.07 -0.51 4.01 4.00 1r1iA1 GLY 593 HA3 0.14 0.30 0.22 -0.51 4.01 4.16 1r1iA1 ARG 594 H 0.05 0.29 -0.55 -0.55 8.46 7.71 1r1iA1 ARG 594 HA 0.33 0.09 0.55 -0.75 4.34 4.55 1r1iA1 ARG 594 HB2 -0.37 -0.02 0.05 -0.04 1.90 1.52 1r1iA1 ARG 594 HB3 -0.30 0.52 -0.13 -0.04 1.80 1.85 1r1iA1 ARG 594 HG2 -0.67 0.02 -0.33 -0.04 1.67 0.65 1r1iA1 ARG 594 HG3 -1.82 -0.13 -0.18 -0.04 1.67 -0.50 1r1iA1 ARG 594 HD2 -2.17 -0.03 -0.09 -0.04 3.22 0.88 1r1iA1 ARG 594 HD3 -0.67 0.01 -0.08 -0.04 3.22 2.44 1r1iA1 ASN 595 H -0.06 0.47 -0.26 -0.55 8.53 8.13 1r1iA1 ASN 595 HA -0.24 0.00 0.47 -0.75 4.76 4.24 1r1iA1 ASN 595 HB2 -0.33 0.08 -0.01 -0.04 2.88 2.58 1r1iA1 ASN 595 HB3 -0.28 -0.12 0.04 -0.04 2.79 2.39 1r1iA1 ASN 595 HD21 -0.18 0.16 0.04 -0.04 7.03 7.00 1r1iA1 ASN 595 HD22 -0.08 0.78 0.13 -0.04 7.74 8.54 1r1iA1 PHE 596 H 0.40 0.59 -0.56 -0.55 8.34 8.23 1r1iA1 PHE 596 HA 0.17 0.18 1.03 -0.75 4.62 5.24 1r1iA1 PHE 596 HB2 0.12 0.14 0.03 -0.04 3.15 3.40 1r1iA1 PHE 596 HB3 0.09 0.02 -0.21 -0.04 3.06 2.92 1r1iA1 PHE 596 HD2 0.06 0.08 -0.43 -0.04 7.28 6.95 1r1iA1 PHE 596 HE2 0.06 -0.01 -0.11 -0.04 7.38 7.27 1r1iA1 PHE 596 HZ 0.08 -0.05 -0.07 -0.04 7.32 7.23 1r1iA1 ASN 597 H 0.27 0.33 0.17 -0.55 8.53 8.75 1r1iA1 ASN 597 HA -0.10 0.17 0.31 -0.75 4.76 4.39 1r1iA1 ASN 597 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 1r1iA1 ASN 597 HB3 0.15 0.17 0.16 -0.04 2.79 3.24 1r1iA1 ASN 597 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1r1iA1 ASN 597 HD22 0.02 0.06 -0.00 -0.04 7.74 7.77 1r1iA1 LYS 598 H -0.11 0.11 0.12 -0.55 8.42 7.99 1r1iA1 LYS 598 HA -0.09 0.19 0.09 -0.75 4.32 3.75 1r1iA1 LYS 598 HB2 -0.10 0.17 0.02 -0.04 1.87 1.92 1r1iA1 LYS 598 HB3 -0.16 -0.09 0.04 -0.04 1.79 1.54 1r1iA1 LYS 598 HG2 -0.05 -0.07 -0.16 -0.04 1.46 1.15 1r1iA1 LYS 598 HG3 -0.05 0.08 -0.09 -0.04 1.46 1.35 1r1iA1 LYS 598 HD2 -0.09 -0.06 0.00 -0.04 1.69 1.50 1r1iA1 LYS 598 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.52 1r1iA1 LYS 598 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1r1iA1 LYS 598 HE3 -0.07 0.15 -0.00 -0.04 2.99 3.03 1r1iA1 ASP 599 H 0.01 -0.14 -0.63 -0.55 8.40 7.09 1r1iA1 ASP 599 HA -0.02 0.36 0.79 -0.75 4.63 5.00 1r1iA1 ASP 599 HB2 0.01 -0.12 -0.03 -0.04 2.71 2.53 1r1iA1 ASP 599 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 1r1iA1 GLY 600 H 0.06 0.32 -0.16 -0.55 8.43 8.10 1r1iA1 GLY 600 HA2 -0.01 0.49 0.29 -0.51 4.01 4.27 1r1iA1 GLY 600 HA3 0.01 0.34 0.89 -0.51 4.01 4.74 1r1iA1 ASP 601 H 0.13 -0.12 -0.20 -0.55 8.40 7.66 1r1iA1 ASP 601 HA 0.16 0.26 0.07 -0.75 4.63 4.37 1r1iA1 ASP 601 HB2 0.06 -0.14 -0.02 -0.04 2.71 2.57 1r1iA1 ASP 601 HB3 0.04 0.12 -0.12 -0.04 2.70 2.70 1r1iA1 LEU 602 H 0.04 0.80 0.37 -0.55 8.37 9.02 1r1iA1 LEU 602 HA -0.45 0.23 0.55 -0.75 4.35 3.92 1r1iA1 LEU 602 HB2 -0.15 0.21 0.10 -0.04 1.64 1.76 1r1iA1 LEU 602 HB3 -0.27 -0.10 0.23 -0.04 1.64 1.45 1r1iA1 LEU 602 HG -0.35 -0.05 -0.01 -0.04 1.64 1.20 1r1iA1 LEU 602 HD13 -0.26 -0.00 -0.04 -0.04 0.93 0.59 1r1iA1 LEU 602 HD23 -0.91 -0.01 -0.11 -0.04 0.89 -0.18 1r1iA1 VAL 603 H 0.06 0.44 0.32 -0.55 8.24 8.51 1r1iA1 VAL 603 HA -0.02 0.11 0.71 -0.75 4.13 4.18 1r1iA1 VAL 603 HB 0.02 0.02 -0.37 -0.04 2.12 1.75 1r1iA1 VAL 603 HG13 0.11 -0.00 -0.15 -0.04 0.97 0.89 1r1iA1 VAL 603 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 1r1iA1 ASP 604 H 0.05 0.12 0.12 -0.55 8.40 8.14 1r1iA1 ASP 604 HA 0.01 0.10 0.08 -0.75 4.63 4.06 1r1iA1 ASP 604 HB2 -0.03 0.05 0.08 -0.04 2.71 2.77 1r1iA1 ASP 604 HB3 0.03 -0.01 0.18 -0.04 2.70 2.86 1r1iA1 TRP 605 H -0.03 0.24 0.15 -0.55 7.97 7.79 1r1iA1 TRP 605 HA 0.07 0.18 0.86 -0.75 4.62 4.98 1r1iA1 TRP 605 HB2 0.01 -0.10 0.17 -0.04 3.23 3.27 1r1iA1 TRP 605 HB3 0.07 0.06 -0.09 -0.04 3.23 3.23 1r1iA1 TRP 605 HD1 0.13 0.30 -0.09 -0.04 7.22 7.52 1r1iA1 TRP 605 HE1 0.22 0.36 -0.26 -0.04 10.20 10.47 1r1iA1 TRP 605 HE3 -0.30 -0.14 0.10 -0.04 7.59 7.22 1r1iA1 TRP 605 HZ2 0.43 0.19 0.06 -0.04 7.44 8.08 1r1iA1 TRP 605 HZ3 -0.48 -0.01 0.08 -0.04 7.13 6.68 1r1iA1 TRP 605 HH2 0.42 0.00 0.02 -0.04 7.19 7.59 1r1iA1 TRP 606 H 0.16 0.15 -0.12 -0.55 7.97 7.61 1r1iA1 TRP 606 HA -0.10 0.13 0.88 -0.75 4.62 4.77 1r1iA1 TRP 606 HB2 -0.29 -0.01 0.03 -0.04 3.23 2.92 1r1iA1 TRP 606 HB3 -0.16 -0.02 -0.13 -0.04 3.23 2.88 1r1iA1 TRP 606 HD1 -1.78 -0.20 -0.16 -0.04 7.22 5.03 1r1iA1 TRP 606 HE1 -2.13 0.28 0.04 -0.04 10.20 8.35 1r1iA1 TRP 606 HE3 0.05 -0.16 -0.41 -0.04 7.59 7.02 1r1iA1 TRP 606 HZ2 0.39 0.10 0.01 -0.04 7.44 7.90 1r1iA1 TRP 606 HZ3 0.88 0.04 -0.01 -0.04 7.13 8.00 1r1iA1 TRP 606 HH2 0.98 0.03 -0.01 -0.04 7.19 8.15 1r1iA1 THR 607 H 0.03 0.15 0.08 -0.55 8.28 8.00 1r1iA1 THR 607 HA 0.07 0.11 0.63 -0.75 4.39 4.45 1r1iA1 THR 607 HB 0.06 -0.04 0.06 -0.04 4.32 4.36 1r1iA1 THR 607 HG23 0.02 0.03 0.10 -0.04 1.22 1.33 1r1iA1 GLN 608 H 0.07 0.24 0.21 -0.55 8.47 8.44 1r1iA1 GLN 608 HA 0.06 0.13 0.45 -0.75 4.36 4.25 1r1iA1 GLN 608 HB2 0.05 -0.02 0.18 -0.04 2.15 2.32 1r1iA1 GLN 608 HB3 0.05 0.03 -0.01 -0.04 2.02 2.04 1r1iA1 GLN 608 HG2 0.03 0.04 0.11 -0.04 2.40 2.54 1r1iA1 GLN 608 HG3 0.03 0.03 0.06 -0.04 2.39 2.48 1r1iA1 GLN 608 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1r1iA1 GLN 608 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1r1iA1 GLN 609 H 0.08 0.03 -0.36 -0.55 8.47 7.68 1r1iA1 GLN 609 HA 0.08 0.13 0.31 -0.75 4.36 4.12 1r1iA1 GLN 609 HB2 0.06 0.00 0.04 -0.04 2.15 2.21 1r1iA1 GLN 609 HB3 0.08 -0.02 -0.00 -0.04 2.02 2.03 1r1iA1 GLN 609 HG2 0.06 0.04 -0.02 -0.04 2.40 2.43 1r1iA1 GLN 609 HG3 0.09 0.04 -0.01 -0.04 2.39 2.46 1r1iA1 GLN 609 HE21 0.03 0.03 -0.00 -0.04 6.97 6.99 1r1iA1 GLN 609 HE22 0.05 0.04 0.00 -0.04 7.69 7.73 1r1iA1 SER 610 H 0.16 0.09 -0.10 -0.55 8.46 8.07 1r1iA1 SER 610 HA 0.35 0.23 0.63 -0.75 4.49 4.96 1r1iA1 SER 610 HB2 0.20 0.01 0.21 -0.04 3.95 4.32 1r1iA1 SER 610 HB3 0.38 0.09 0.08 -0.04 3.93 4.43 1r1iA1 ALA 611 H 0.25 0.47 -0.31 -0.55 8.40 8.26 1r1iA1 ALA 611 HA 0.05 0.09 0.54 -0.75 4.34 4.25 1r1iA1 ALA 611 HB3 0.01 0.07 0.05 -0.04 1.41 1.49 1r1iA1 SER 612 H 0.11 0.31 -0.13 -0.55 8.46 8.20 1r1iA1 SER 612 HA 0.01 0.02 0.09 -0.75 4.49 3.85 1r1iA1 SER 612 HB2 0.05 0.03 0.19 -0.04 3.95 4.18 1r1iA1 SER 612 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 1r1iA1 ASN 613 H 0.17 0.14 -0.92 -0.55 8.53 7.38 1r1iA1 ASN 613 HA -0.00 0.06 0.53 -0.75 4.76 4.59 1r1iA1 ASN 613 HB2 0.38 0.03 0.23 -0.04 2.88 3.49 1r1iA1 ASN 613 HB3 0.40 0.00 0.05 -0.04 2.79 3.20 1r1iA1 ASN 613 HD21 0.14 -0.11 0.02 -0.04 7.03 7.05 1r1iA1 ASN 613 HD22 0.31 0.73 0.23 -0.04 7.74 8.97 1r1iA1 PHE 614 H 0.22 0.48 -0.03 -0.55 8.34 8.46 1r1iA1 PHE 614 HA -1.12 0.03 0.47 -0.75 4.62 3.24 1r1iA1 PHE 614 HB2 -0.05 0.11 0.23 -0.04 3.15 3.39 1r1iA1 PHE 614 HB3 -0.29 0.05 0.22 -0.04 3.06 3.00 1r1iA1 PHE 614 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.12 1r1iA1 PHE 614 HE2 0.32 -0.04 -0.08 -0.04 7.38 7.53 1r1iA1 PHE 614 HZ 0.25 -0.09 -0.07 -0.04 7.32 7.37 1r1iA1 LYS 615 H -0.01 0.55 -0.14 -0.55 8.42 8.26 1r1iA1 LYS 615 HA -0.13 -0.02 0.26 -0.75 4.32 3.67 1r1iA1 LYS 615 HB2 -0.07 0.11 0.03 -0.04 1.87 1.91 1r1iA1 LYS 615 HB3 -0.08 -0.02 0.03 -0.04 1.79 1.67 1r1iA1 LYS 615 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1r1iA1 LYS 615 HG3 -0.02 0.19 -0.05 -0.04 1.46 1.54 1r1iA1 LYS 615 HD2 -0.04 -0.00 -0.04 -0.04 1.69 1.57 1r1iA1 LYS 615 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1r1iA1 LYS 615 HE2 -0.10 0.01 -0.05 -0.04 2.99 2.81 1r1iA1 LYS 615 HE3 -0.06 -0.03 -0.08 -0.04 2.99 2.78 1r1iA1 GLU 616 H -0.15 0.20 -0.67 -0.55 8.60 7.42 1r1iA1 GLU 616 HA -0.13 -0.04 0.23 -0.75 4.29 3.59 1r1iA1 GLU 616 HB2 -0.08 0.31 0.45 -0.04 2.09 2.72 1r1iA1 GLU 616 HB3 -0.14 0.02 0.17 -0.04 1.99 2.00 1r1iA1 GLU 616 HG2 -0.06 -0.04 0.05 -0.04 2.34 2.24 1r1iA1 GLU 616 HG3 -0.06 -0.06 0.07 -0.04 2.34 2.25 1r1iA1 GLN 617 H -0.49 0.69 0.03 -0.55 8.47 8.15 1r1iA1 GLN 617 HA -0.32 0.02 0.50 -0.75 4.36 3.81 1r1iA1 GLN 617 HB2 -1.03 0.01 0.26 -0.04 2.15 1.35 1r1iA1 GLN 617 HB3 -0.59 0.19 0.24 -0.04 2.02 1.82 1r1iA1 GLN 617 HG2 -0.61 0.14 0.11 -0.04 2.40 2.00 1r1iA1 GLN 617 HG3 -1.32 -0.07 0.09 -0.04 2.39 1.05 1r1iA1 GLN 617 HE21 -0.13 -0.07 0.09 -0.04 6.97 6.83 1r1iA1 GLN 617 HE22 -0.30 0.44 0.21 -0.04 7.69 8.01 1r1iA1 SER 618 H -0.59 0.90 0.08 -0.55 8.46 8.31 1r1iA1 SER 618 HA -0.36 -0.04 0.25 -0.75 4.49 3.59 1r1iA1 SER 618 HB2 -0.31 -0.10 0.08 -0.04 3.95 3.57 1r1iA1 SER 618 HB3 -0.82 0.01 0.05 -0.04 3.93 3.14 1r1iA1 GLN 619 H -0.27 0.82 -0.21 -0.55 8.47 8.26 1r1iA1 GLN 619 HA -0.27 -0.06 0.44 -0.75 4.36 3.71 1r1iA1 GLN 619 HB2 -0.19 0.10 0.09 -0.04 2.15 2.12 1r1iA1 GLN 619 HB3 -0.16 0.18 0.02 -0.04 2.02 2.01 1r1iA1 GLN 619 HG2 -0.15 -0.01 -0.02 -0.04 2.40 2.18 1r1iA1 GLN 619 HG3 -0.43 -0.05 -0.01 -0.04 2.39 1.86 1r1iA1 GLN 619 HE21 -0.34 -0.03 -0.01 -0.04 6.97 6.55 1r1iA1 GLN 619 HE22 -0.89 0.00 -0.01 -0.04 7.69 6.75 1r1iA1 CYS 620 H -0.20 0.59 -0.55 -0.55 8.50 7.79 1r1iA1 CYS 620 HA -0.03 0.04 0.38 -0.75 4.58 4.22 1r1iA1 CYS 620 HB2 -0.10 0.07 0.15 -0.04 2.97 3.04 1r1iA1 CYS 620 HB3 -0.14 0.13 0.24 -0.04 2.97 3.16 1r1iA1 MET 621 H -0.13 0.23 -0.01 -0.55 8.47 8.02 1r1iA1 MET 621 HA 0.03 -0.02 0.46 -0.75 4.52 4.24 1r1iA1 MET 621 HB2 -0.10 0.13 0.16 -0.04 2.15 2.29 1r1iA1 MET 621 HB3 -0.03 0.00 -0.04 -0.04 2.03 1.92 1r1iA1 MET 621 HG2 0.18 -0.01 -0.03 -0.04 2.63 2.73 1r1iA1 MET 621 HG3 -0.01 -0.01 -0.03 -0.04 2.56 2.46 1r1iA1 MET 621 HE3 0.06 -0.00 -0.08 -0.04 2.10 2.03 1r1iA1 VAL 622 H -0.16 0.51 -0.22 -0.55 8.24 7.81 1r1iA1 VAL 622 HA -0.12 0.03 0.23 -0.75 4.13 3.51 1r1iA1 VAL 622 HB -0.37 0.27 0.14 -0.04 2.12 2.12 1r1iA1 VAL 622 HG13 -0.45 -0.04 -0.25 -0.04 0.97 0.19 1r1iA1 VAL 622 HG23 -0.18 -0.02 -0.07 -0.04 0.95 0.64 1r1iA1 TYR 623 H -0.07 0.43 -0.56 -0.55 8.29 7.54 1r1iA1 TYR 623 HA -0.08 0.03 0.28 -0.75 4.56 4.05 1r1iA1 TYR 623 HB2 -0.09 0.14 0.16 -0.04 3.06 3.22 1r1iA1 TYR 623 HB3 -0.09 -0.05 -0.01 -0.04 2.98 2.79 1r1iA1 TYR 623 HD2 -0.06 0.01 -0.05 -0.04 7.15 7.01 1r1iA1 TYR 623 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.70 1r1iA1 GLN 624 H -0.04 0.50 0.10 -0.55 8.47 8.48 1r1iA1 GLN 624 HA -0.29 0.04 0.44 -0.75 4.36 3.79 1r1iA1 GLN 624 HB2 -0.15 0.06 0.11 -0.04 2.15 2.12 1r1iA1 GLN 624 HB3 -0.16 -0.07 0.23 -0.04 2.02 1.98 1r1iA1 GLN 624 HG2 -0.80 -0.06 -0.14 -0.04 2.40 1.36 1r1iA1 GLN 624 HG3 -0.34 0.04 0.00 -0.04 2.39 2.05 1r1iA1 GLN 624 HE21 -0.17 0.39 0.09 -0.04 6.97 7.23 1r1iA1 GLN 624 HE22 -0.24 -0.01 0.01 -0.04 7.69 7.41 1r1iA1 TYR 625 H 0.04 0.44 -0.00 -0.55 8.29 8.22 1r1iA1 TYR 625 HA -0.85 -0.02 0.16 -0.75 4.56 3.09 1r1iA1 TYR 625 HB2 -0.11 0.11 -0.02 -0.04 3.06 3.00 1r1iA1 TYR 625 HB3 -0.03 -0.04 -0.06 -0.04 2.98 2.80 1r1iA1 TYR 625 HD2 0.04 0.04 0.01 -0.04 7.15 7.19 1r1iA1 TYR 625 HE2 0.03 0.09 -0.08 -0.04 6.85 6.85 1r1iA1 GLY 626 H -0.06 0.25 -0.79 -0.55 8.43 7.28 1r1iA1 GLY 626 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 1r1iA1 GLY 626 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 1r1iA1 ASN 627 H -0.28 0.63 -0.18 -0.55 8.53 8.16 1r1iA1 ASN 627 HA -0.10 0.14 0.85 -0.75 4.76 4.90 1r1iA1 ASN 627 HB2 -0.19 0.16 0.14 -0.04 2.88 2.96 1r1iA1 ASN 627 HB3 -0.12 -0.10 0.10 -0.04 2.79 2.63 1r1iA1 ASN 627 HD21 -0.04 -0.10 -0.04 -0.04 7.03 6.81 1r1iA1 ASN 627 HD22 -0.04 0.32 -0.01 -0.04 7.74 7.97 1r1iA1 PHE 628 H -0.43 0.19 -0.17 -0.55 8.34 7.38 1r1iA1 PHE 628 HA -0.35 -0.01 0.72 -0.75 4.62 4.23 1r1iA1 PHE 628 HB2 -0.50 0.42 0.24 -0.04 3.15 3.27 1r1iA1 PHE 628 HB3 -1.31 -0.11 -0.04 -0.04 3.06 1.56 1r1iA1 PHE 628 HD2 -0.31 0.03 0.08 -0.04 7.28 7.04 1r1iA1 PHE 628 HE2 -0.50 0.01 -0.02 -0.04 7.38 6.84 1r1iA1 PHE 628 HZ -0.27 0.00 -0.12 -0.04 7.32 6.90 1r1iA1 SER 629 H -0.04 0.14 0.18 -0.55 8.46 8.18 1r1iA1 SER 629 HA -0.06 0.33 0.98 -0.75 4.49 4.98 1r1iA1 SER 629 HB2 -0.36 0.08 -0.03 -0.04 3.95 3.59 1r1iA1 SER 629 HB3 -0.10 -0.10 0.07 -0.04 3.93 3.77 1r1iA1 TRP 630 H 0.25 0.71 -0.14 -0.55 7.97 8.25 1r1iA1 TRP 630 HA 0.12 0.09 0.57 -0.75 4.62 4.64 1r1iA1 TRP 630 HB2 0.01 0.09 -0.17 -0.04 3.23 3.11 1r1iA1 TRP 630 HB3 -0.00 0.08 -0.01 -0.04 3.23 3.25 1r1iA1 TRP 630 HD1 0.07 -0.06 0.08 -0.04 7.22 7.26 1r1iA1 TRP 630 HE1 -0.03 0.03 -0.00 -0.04 10.20 10.15 1r1iA1 TRP 630 HE3 -0.09 0.11 -0.12 -0.04 7.59 7.45 1r1iA1 TRP 630 HZ2 -0.69 -0.01 -0.06 -0.04 7.44 6.65 1r1iA1 TRP 630 HZ3 -0.27 0.11 -0.05 -0.04 7.13 6.88 1r1iA1 TRP 630 HH2 -1.23 0.04 -0.06 -0.04 7.19 5.90 1r1iA1 ASP 631 H 0.36 0.25 0.19 -0.55 8.40 8.65 1r1iA1 ASP 631 HA 0.04 0.09 0.26 -0.75 4.63 4.27 1r1iA1 ASP 631 HB2 0.04 0.06 0.07 -0.04 2.71 2.83 1r1iA1 ASP 631 HB3 0.10 0.09 0.12 -0.04 2.70 2.95 1r1iA1 LEU 632 H -0.29 0.07 -0.15 -0.55 8.37 7.45 1r1iA1 LEU 632 HA -0.20 0.11 0.21 -0.75 4.35 3.72 1r1iA1 LEU 632 HB2 -1.04 -0.05 0.00 -0.04 1.64 0.51 1r1iA1 LEU 632 HB3 -0.40 0.08 -0.02 -0.04 1.64 1.26 1r1iA1 LEU 632 HG 0.08 -0.08 0.07 -0.04 1.64 1.66 1r1iA1 LEU 632 HD13 0.34 0.03 0.08 -0.04 0.93 1.34 1r1iA1 LEU 632 HD23 0.03 0.04 0.05 -0.04 0.89 0.97 1r1iA1 ALA 633 H -0.60 0.17 -0.85 -0.55 8.40 6.58 1r1iA1 ALA 633 HA -0.38 0.19 0.75 -0.75 4.34 4.15 1r1iA1 ALA 633 HB3 -0.36 0.02 -0.10 -0.04 1.41 0.93 1r1iA1 GLY 634 H -0.16 0.46 -0.27 -0.55 8.43 7.92 1r1iA1 GLY 634 HA2 -0.06 0.04 0.35 -0.51 4.01 3.83 1r1iA1 GLY 634 HA3 -0.08 0.02 0.57 -0.51 4.01 4.02 1r1iA1 GLY 635 H 0.00 0.49 -0.13 -0.55 8.43 8.24 1r1iA1 GLY 635 HA2 0.10 -0.11 -0.04 -0.51 4.01 3.45 1r1iA1 GLY 635 HA3 0.07 0.09 0.22 -0.51 4.01 3.87 1r1iA1 GLN 636 H 0.04 0.23 -0.93 -0.55 8.47 7.27 1r1iA1 GLN 636 HA 0.14 -0.00 0.38 -0.75 4.36 4.13 1r1iA1 GLN 636 HB2 0.04 0.10 0.01 -0.04 2.15 2.25 1r1iA1 GLN 636 HB3 0.10 0.09 -0.09 -0.04 2.02 2.08 1r1iA1 GLN 636 HG2 0.02 -0.04 0.07 -0.04 2.40 2.41 1r1iA1 GLN 636 HG3 -0.01 0.04 0.06 -0.04 2.39 2.43 1r1iA1 GLN 636 HE21 -0.12 -0.07 0.02 -0.04 6.97 6.75 1r1iA1 GLN 636 HE22 -0.10 0.18 0.08 -0.04 7.69 7.81 1r1iA1 HIS 637 H 0.23 0.08 0.21 -0.55 8.41 8.38 1r1iA1 HIS 637 HA 0.05 0.24 0.88 -0.75 4.63 5.04 1r1iA1 HIS 637 HB2 0.02 -0.13 0.24 -0.04 3.26 3.36 1r1iA1 HIS 637 HB3 0.01 0.32 0.18 -0.04 3.20 3.67 1r1iA1 HIS 637 HD2 -0.00 0.07 0.10 -0.04 6.97 7.09 1r1iA1 HIS 637 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.64 1r1iA1 LEU 638 H 0.04 0.27 0.17 -0.55 8.37 8.31 1r1iA1 LEU 638 HA 0.07 0.01 0.47 -0.75 4.35 4.15 1r1iA1 LEU 638 HB2 0.01 0.21 -0.05 -0.04 1.64 1.78 1r1iA1 LEU 638 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.49 1r1iA1 LEU 638 HG -0.16 0.07 0.00 -0.04 1.64 1.51 1r1iA1 LEU 638 HD13 -0.06 0.02 0.01 -0.04 0.93 0.86 1r1iA1 LEU 638 HD23 -0.20 -0.03 -0.01 -0.04 0.89 0.61 1r1iA1 ASN 639 H 0.02 0.21 0.09 -0.55 8.53 8.30 1r1iA1 ASN 639 HA 0.03 0.19 0.90 -0.75 4.76 5.12 1r1iA1 ASN 639 HB2 0.03 0.17 0.09 -0.04 2.88 3.13 1r1iA1 ASN 639 HB3 0.01 0.09 0.21 -0.04 2.79 3.06 1r1iA1 ASN 639 HD21 0.01 -0.07 0.05 -0.04 7.03 6.97 1r1iA1 ASN 639 HD22 0.02 0.13 0.07 -0.04 7.74 7.91 1r1iA1 GLY 640 H -0.00 0.26 0.08 -0.55 8.43 8.21 1r1iA1 GLY 640 HA2 -0.04 0.06 -0.00 -0.51 4.01 3.52 1r1iA1 GLY 640 HA3 -0.03 0.29 0.25 -0.51 4.01 4.00 1r1iA1 ILE 641 H -0.04 0.06 -0.09 -0.55 8.25 7.62 1r1iA1 ILE 641 HA -0.08 0.16 0.86 -0.75 4.18 4.38 1r1iA1 ILE 641 HB -0.04 -0.04 0.09 -0.04 1.89 1.86 1r1iA1 ILE 641 HG12 -0.09 0.03 0.03 -0.04 1.49 1.43 1r1iA1 ILE 641 HG13 -0.09 -0.03 -0.01 -0.04 1.21 1.04 1r1iA1 ILE 641 HG23 -0.04 0.03 -0.21 -0.04 0.93 0.67 1r1iA1 ILE 641 HD13 -0.05 0.02 0.01 -0.04 0.88 0.81 1r1iA1 ASN 642 H -0.03 0.08 -0.15 -0.55 8.53 7.88 1r1iA1 ASN 642 HA -0.03 0.07 0.27 -0.75 4.76 4.32 1r1iA1 ASN 642 HB2 -0.01 0.11 0.03 -0.04 2.88 2.96 1r1iA1 ASN 642 HB3 -0.02 0.11 0.03 -0.04 2.79 2.87 1r1iA1 ASN 642 HD21 0.01 -0.09 0.04 -0.04 7.03 6.95 1r1iA1 ASN 642 HD22 0.01 0.18 0.04 -0.04 7.74 7.92 1r1iA1 THR 643 H -0.07 0.07 -0.86 -0.55 8.28 6.88 1r1iA1 THR 643 HA -0.10 0.39 0.88 -0.75 4.39 4.80 1r1iA1 THR 643 HB -0.23 -0.19 -0.02 -0.04 4.32 3.84 1r1iA1 THR 643 HG23 -0.10 0.00 -0.43 -0.04 1.22 0.66 1r1iA1 LEU 644 H -0.08 0.60 -0.17 -0.55 8.37 8.17 1r1iA1 LEU 644 HA -0.13 0.04 0.21 -0.75 4.35 3.71 1r1iA1 LEU 644 HB2 -0.08 0.13 0.26 -0.04 1.64 1.91 1r1iA1 LEU 644 HB3 -0.04 -0.07 0.13 -0.04 1.64 1.62 1r1iA1 LEU 644 HG -0.07 -0.08 -0.01 -0.04 1.64 1.44 1r1iA1 LEU 644 HD13 -0.12 0.01 0.04 -0.04 0.93 0.82 1r1iA1 LEU 644 HD23 -0.12 0.04 -0.02 -0.04 0.89 0.74 1r1iA1 GLY 645 H -0.03 0.24 -0.19 -0.55 8.43 7.91 1r1iA1 GLY 645 HA2 0.04 -0.12 0.21 -0.51 4.01 3.63 1r1iA1 GLY 645 HA3 0.05 0.10 0.30 -0.51 4.01 3.95 1r1iA1 GLU 646 H -0.05 0.25 -0.17 -0.55 8.60 8.08 1r1iA1 GLU 646 HA -0.05 0.03 0.22 -0.75 4.29 3.74 1r1iA1 GLU 646 HB2 -0.12 0.21 0.20 -0.04 2.09 2.34 1r1iA1 GLU 646 HB3 0.05 -0.06 0.04 -0.04 1.99 1.98 1r1iA1 GLU 646 HG2 -0.11 0.01 -0.07 -0.04 2.34 2.12 1r1iA1 GLU 646 HG3 -0.70 -0.06 -0.31 -0.04 2.34 1.22 1r1iA1 ASN 647 H -0.19 0.67 -0.04 -0.55 8.53 8.43 1r1iA1 ASN 647 HA -0.19 -0.01 0.59 -0.75 4.76 4.39 1r1iA1 ASN 647 HB2 -0.34 0.10 0.11 -0.04 2.88 2.71 1r1iA1 ASN 647 HB3 -0.65 -0.08 0.03 -0.04 2.79 2.05 1r1iA1 ASN 647 HD21 -0.61 -0.08 -0.04 -0.04 7.03 6.26 1r1iA1 ASN 647 HD22 -0.65 -0.01 0.00 -0.04 7.74 7.05 1r1iA1 ILE 648 H -0.08 0.91 -0.03 -0.55 8.25 8.50 1r1iA1 ILE 648 HA 0.02 -0.07 0.17 -0.75 4.18 3.55 1r1iA1 ILE 648 HB 0.02 0.19 0.11 -0.04 1.89 2.16 1r1iA1 ILE 648 HG12 -0.05 -0.06 0.00 -0.04 1.49 1.34 1r1iA1 ILE 648 HG13 -0.07 -0.00 0.03 -0.04 1.21 1.13 1r1iA1 ILE 648 HG23 0.26 -0.03 -0.25 -0.04 0.93 0.86 1r1iA1 ILE 648 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 1r1iA1 ALA 649 H -0.11 0.37 -0.39 -0.55 8.40 7.72 1r1iA1 ALA 649 HA -0.02 0.02 0.54 -0.75 4.34 4.13 1r1iA1 ALA 649 HB3 -0.63 0.05 0.02 -0.04 1.41 0.81 1r1iA1 ASP 650 H 0.05 0.55 -0.02 -0.55 8.40 8.43 1r1iA1 ASP 650 HA 0.34 0.05 0.67 -0.75 4.63 4.93 1r1iA1 ASP 650 HB2 0.12 0.19 0.31 -0.04 2.71 3.28 1r1iA1 ASP 650 HB3 0.25 -0.03 0.04 -0.04 2.70 2.92 1r1iA1 ASN 651 H 0.12 0.49 -0.09 -0.55 8.53 8.50 1r1iA1 ASN 651 HA 0.11 0.03 0.27 -0.75 4.76 4.42 1r1iA1 ASN 651 HB2 0.10 0.08 0.11 -0.04 2.88 3.13 1r1iA1 ASN 651 HB3 0.09 -0.03 0.03 -0.04 2.79 2.84 1r1iA1 ASN 651 HD21 0.09 0.01 -0.02 -0.04 7.03 7.06 1r1iA1 ASN 651 HD22 0.06 0.03 0.06 -0.04 7.74 7.85 1r1iA1 GLY 652 H 0.16 0.43 -0.12 -0.55 8.43 8.35 1r1iA1 GLY 652 HA2 0.24 -0.09 0.45 -0.51 4.01 4.10 1r1iA1 GLY 652 HA3 0.24 0.11 0.32 -0.51 4.01 4.16 1r1iA1 GLY 653 H 0.16 0.42 -0.39 -0.55 8.43 8.08 1r1iA1 GLY 653 HA2 0.18 -0.03 0.07 -0.51 4.01 3.72 1r1iA1 GLY 653 HA3 0.21 0.17 0.04 -0.51 4.01 3.93 1r1iA1 LEU 654 H 0.14 0.59 -0.17 -0.55 8.37 8.39 1r1iA1 LEU 654 HA 0.10 0.03 0.39 -0.75 4.35 4.13 1r1iA1 LEU 654 HB2 -0.18 0.10 0.07 -0.04 1.64 1.59 1r1iA1 LEU 654 HB3 0.01 0.01 0.12 -0.04 1.64 1.73 1r1iA1 LEU 654 HG 0.07 -0.10 -0.16 -0.04 1.64 1.41 1r1iA1 LEU 654 HD13 -0.71 -0.00 0.00 -0.04 0.93 0.17 1r1iA1 LEU 654 HD23 -0.24 0.00 -0.09 -0.04 0.89 0.52 1r1iA1 GLY 655 H 0.13 0.43 -0.06 -0.55 8.43 8.38 1r1iA1 GLY 655 HA2 0.16 -0.10 0.37 -0.51 4.01 3.93 1r1iA1 GLY 655 HA3 0.14 0.11 0.34 -0.51 4.01 4.08 1r1iA1 GLN 656 H 0.18 0.78 0.00 -0.55 8.47 8.88 1r1iA1 GLN 656 HA 0.16 -0.02 0.37 -0.75 4.36 4.11 1r1iA1 GLN 656 HB2 0.19 0.18 0.14 -0.04 2.15 2.62 1r1iA1 GLN 656 HB3 0.19 -0.04 -0.07 -0.04 2.02 2.06 1r1iA1 GLN 656 HG2 0.23 0.00 -0.03 -0.04 2.40 2.57 1r1iA1 GLN 656 HG3 0.21 -0.03 0.01 -0.04 2.39 2.54 1r1iA1 GLN 656 HE21 0.24 -0.12 -0.05 -0.04 6.97 6.99 1r1iA1 GLN 656 HE22 0.27 0.07 0.00 -0.04 7.69 7.99 1r1iA1 ALA 657 H 0.24 0.49 -0.87 -0.55 8.40 7.70 1r1iA1 ALA 657 HA 0.27 -0.02 0.03 -0.75 4.34 3.86 1r1iA1 ALA 657 HB3 0.38 0.04 -0.09 -0.04 1.41 1.69 1r1iA1 TYR 658 H 0.32 0.67 0.20 -0.55 8.29 8.92 1r1iA1 TYR 658 HA -0.84 -0.03 0.52 -0.75 4.56 3.47 1r1iA1 TYR 658 HB2 -0.11 0.08 0.10 -0.04 3.06 3.09 1r1iA1 TYR 658 HB3 -0.07 0.04 0.16 -0.04 2.98 3.07 1r1iA1 TYR 658 HD2 -0.70 0.04 -0.01 -0.04 7.15 6.44 1r1iA1 TYR 658 HE2 -0.18 0.02 0.01 -0.04 6.85 6.67 1r1iA1 ARG 659 H 0.13 0.70 -0.16 -0.55 8.46 8.57 1r1iA1 ARG 659 HA -0.09 -0.10 0.27 -0.75 4.34 3.66 1r1iA1 ARG 659 HB2 0.08 0.34 0.09 -0.04 1.90 2.37 1r1iA1 ARG 659 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 1r1iA1 ARG 659 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 1r1iA1 ARG 659 HG3 0.08 -0.12 0.02 -0.04 1.67 1.61 1r1iA1 ARG 659 HD2 0.10 0.13 -0.15 -0.04 3.22 3.25 1r1iA1 ARG 659 HD3 0.06 0.01 -0.05 -0.04 3.22 3.20 1r1iA1 ALA 660 H 0.09 0.48 -0.18 -0.55 8.40 8.24 1r1iA1 ALA 660 HA 0.06 -0.02 0.36 -0.75 4.34 3.99 1r1iA1 ALA 660 HB3 0.29 0.05 0.04 -0.04 1.41 1.74 1r1iA1 TYR 661 H -0.18 0.65 -0.42 -0.55 8.29 7.79 1r1iA1 TYR 661 HA -1.16 0.03 0.41 -0.75 4.56 3.08 1r1iA1 TYR 661 HB2 -0.64 0.02 0.05 -0.04 3.06 2.45 1r1iA1 TYR 661 HB3 -0.70 0.10 0.21 -0.04 2.98 2.54 1r1iA1 TYR 661 HD2 -0.78 0.06 -0.07 -0.04 7.15 6.32 1r1iA1 TYR 661 HE2 -0.05 -0.08 -0.14 -0.04 6.85 6.55 1r1iA1 GLN 662 H -0.42 0.68 0.09 -0.55 8.47 8.28 1r1iA1 GLN 662 HA -0.46 -0.05 0.53 -0.75 4.36 3.63 1r1iA1 GLN 662 HB2 -0.28 0.13 0.18 -0.04 2.15 2.14 1r1iA1 GLN 662 HB3 -0.22 -0.01 0.00 -0.04 2.02 1.75 1r1iA1 GLN 662 HG2 -0.34 -0.04 0.03 -0.04 2.40 2.01 1r1iA1 GLN 662 HG3 -0.76 -0.01 0.01 -0.04 2.39 1.59 1r1iA1 GLN 662 HE21 0.06 0.01 -0.03 -0.04 6.97 6.97 1r1iA1 GLN 662 HE22 -0.15 -0.02 -0.01 -0.04 7.69 7.46 1r1iA1 ASN 663 H -0.16 0.53 -0.00 -0.55 8.53 8.35 1r1iA1 ASN 663 HA -0.09 -0.06 0.38 -0.75 4.76 4.23 1r1iA1 ASN 663 HB2 -0.03 0.24 0.04 -0.04 2.88 3.08 1r1iA1 ASN 663 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.67 1r1iA1 ASN 663 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1r1iA1 ASN 663 HD22 0.02 0.01 -0.02 -0.04 7.74 7.72 1r1iA1 TYR 664 H -0.18 0.21 -0.97 -0.55 8.29 6.80 1r1iA1 TYR 664 HA -0.10 -0.00 0.41 -0.75 4.56 4.11 1r1iA1 TYR 664 HB2 -0.30 0.11 0.14 -0.04 3.06 2.96 1r1iA1 TYR 664 HB3 -0.53 0.07 0.11 -0.04 2.98 2.58 1r1iA1 TYR 664 HD2 0.02 -0.00 -0.10 -0.04 7.15 7.02 1r1iA1 TYR 664 HE2 0.10 -0.02 -0.03 -0.04 6.85 6.85 1r1iA1 ILE 665 H -0.44 0.44 0.18 -0.55 8.25 7.89 1r1iA1 ILE 665 HA -0.22 -0.11 0.45 -0.75 4.18 3.55 1r1iA1 ILE 665 HB -0.24 0.40 0.28 -0.04 1.89 2.28 1r1iA1 ILE 665 HG12 -0.62 0.26 0.29 -0.04 1.49 1.37 1r1iA1 ILE 665 HG13 -0.35 -0.11 0.13 -0.04 1.21 0.84 1r1iA1 ILE 665 HG23 -0.14 -0.03 -0.09 -0.04 0.93 0.62 1r1iA1 ILE 665 HD13 -0.27 -0.04 0.03 -0.04 0.88 0.55 1r1iA1 LYS 666 H -0.17 0.38 -0.21 -0.55 8.42 7.87 1r1iA1 LYS 666 HA -0.10 -0.05 0.17 -0.75 4.32 3.59 1r1iA1 LYS 666 HB2 -0.09 0.11 0.15 -0.04 1.87 2.01 1r1iA1 LYS 666 HB3 -0.07 -0.05 0.05 -0.04 1.79 1.68 1r1iA1 LYS 666 HG2 -0.12 -0.07 -0.08 -0.04 1.46 1.15 1r1iA1 LYS 666 HG3 -0.12 -0.00 -0.05 -0.04 1.46 1.25 1r1iA1 LYS 666 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.57 1r1iA1 LYS 666 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 1r1iA1 LYS 666 HE2 -0.09 -0.04 -0.11 -0.04 2.99 2.71 1r1iA1 LYS 666 HE3 -0.06 0.00 -0.05 -0.04 2.99 2.84 1r1iA1 LYS 667 H -0.16 0.47 -0.11 -0.55 8.42 8.07 1r1iA1 LYS 667 HA -0.09 0.02 -0.02 -0.75 4.32 3.48 1r1iA1 LYS 667 HB2 -0.06 -0.07 0.07 -0.04 1.87 1.76 1r1iA1 LYS 667 HB3 -0.10 0.13 0.14 -0.04 1.79 1.92 1r1iA1 LYS 667 HG2 -0.14 0.07 -0.38 -0.04 1.46 0.96 1r1iA1 LYS 667 HG3 -0.07 -0.05 0.07 -0.04 1.46 1.37 1r1iA1 LYS 667 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 1r1iA1 LYS 667 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1r1iA1 LYS 667 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1r1iA1 LYS 667 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1r1iA1 ASN 668 H -0.28 0.48 -0.11 -0.55 8.53 8.07 1r1iA1 ASN 668 HA -0.19 0.11 1.03 -0.75 4.76 4.95 1r1iA1 ASN 668 HB2 -1.03 0.23 0.14 -0.04 2.88 2.19 1r1iA1 ASN 668 HB3 -0.49 -0.04 0.04 -0.04 2.79 2.26 1r1iA1 ASN 668 HD21 -0.09 -0.07 0.01 -0.04 7.03 6.84 1r1iA1 ASN 668 HD22 -0.14 0.02 0.12 -0.04 7.74 7.69 1r1iA1 GLY 669 H -0.19 0.72 0.20 -0.55 8.43 8.62 1r1iA1 GLY 669 HA2 -0.09 -0.03 0.42 -0.51 4.01 3.80 1r1iA1 GLY 669 HA3 -0.07 0.06 0.50 -0.51 4.01 4.00 1r1iA1 GLU 670 H -0.02 0.06 0.16 -0.55 8.60 8.25 1r1iA1 GLU 670 HA 0.05 -0.02 0.18 -0.75 4.29 3.75 1r1iA1 GLU 670 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 1r1iA1 GLU 670 HB3 0.02 0.04 0.09 -0.04 1.99 2.09 1r1iA1 GLU 670 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 1r1iA1 GLU 670 HG3 0.12 0.10 0.00 -0.04 2.34 2.51 1r1iA1 GLU 671 H 0.28 0.02 0.20 -0.55 8.60 8.55 1r1iA1 GLU 671 HA 0.13 0.27 0.60 -0.75 4.29 4.53 1r1iA1 GLU 671 HB2 0.24 0.02 0.05 -0.04 2.09 2.36 1r1iA1 GLU 671 HB3 0.17 0.13 0.03 -0.04 1.99 2.28 1r1iA1 GLU 671 HG2 0.21 0.08 0.07 -0.04 2.34 2.66 1r1iA1 GLU 671 HG3 0.50 -0.06 0.11 -0.04 2.34 2.85 1r1iA1 LYS 672 H 0.14 0.10 0.20 -0.55 8.42 8.30 1r1iA1 LYS 672 HA 0.05 0.10 0.28 -0.75 4.32 4.00 1r1iA1 LYS 672 HB2 0.09 -0.16 0.19 -0.04 1.87 1.95 1r1iA1 LYS 672 HB3 0.05 0.13 0.14 -0.04 1.79 2.07 1r1iA1 LYS 672 HG2 0.04 0.11 0.11 -0.04 1.46 1.69 1r1iA1 LYS 672 HG3 0.06 -0.09 0.14 -0.04 1.46 1.54 1r1iA1 LYS 672 HD2 0.04 -0.08 -0.11 -0.04 1.69 1.50 1r1iA1 LYS 672 HD3 0.03 0.04 -0.01 -0.04 1.68 1.69 1r1iA1 LYS 672 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1r1iA1 LYS 672 HE3 0.04 0.02 0.05 -0.04 2.99 3.07 1r1iA1 LEU 673 H -0.01 0.14 0.24 -0.55 8.37 8.19 1r1iA1 LEU 673 HA -0.17 0.05 0.61 -0.75 4.35 4.09 1r1iA1 LEU 673 HB2 -0.04 -0.05 0.15 -0.04 1.64 1.67 1r1iA1 LEU 673 HB3 -0.06 0.12 0.14 -0.04 1.64 1.81 1r1iA1 LEU 673 HG -0.35 -0.07 0.14 -0.04 1.64 1.33 1r1iA1 LEU 673 HD13 -0.10 0.01 0.06 -0.04 0.93 0.85 1r1iA1 LEU 673 HD23 -0.07 0.02 0.07 -0.04 0.89 0.87 1r1iA1 LEU 674 H 0.02 0.15 0.26 -0.55 8.37 8.25 1r1iA1 LEU 674 HA 0.04 0.27 0.95 -0.75 4.35 4.86 1r1iA1 LEU 674 HB2 0.06 0.07 0.04 -0.04 1.64 1.76 1r1iA1 LEU 674 HB3 0.05 0.03 0.09 -0.04 1.64 1.77 1r1iA1 LEU 674 HG 0.16 -0.05 0.06 -0.04 1.64 1.77 1r1iA1 LEU 674 HD13 0.10 -0.02 0.03 -0.04 0.93 1.00 1r1iA1 LEU 674 HD23 0.08 -0.01 0.07 -0.04 0.89 0.99 1r1iA1 PRO 675 HA 0.02 0.02 0.27 -0.51 4.44 4.24 1r1iA1 PRO 675 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 1r1iA1 PRO 675 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 1r1iA1 PRO 675 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 1r1iA1 PRO 675 HG3 0.02 0.09 0.06 -0.04 2.03 2.15 1r1iA1 PRO 675 HD2 0.03 0.01 0.11 -0.04 3.68 3.79 1r1iA1 PRO 675 HD3 0.03 0.50 0.33 -0.04 3.65 4.48 1r1iA1 GLY 676 H 0.02 0.15 0.08 -0.55 8.43 8.14 1r1iA1 GLY 676 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1r1iA1 GLY 676 HA3 0.02 0.12 0.04 -0.51 4.01 3.68 1r1iA1 LEU 677 H 0.03 0.30 -0.34 -0.55 8.37 7.82 1r1iA1 LEU 677 HA 0.05 0.16 0.76 -0.75 4.35 4.56 1r1iA1 LEU 677 HB2 0.05 0.12 0.10 -0.04 1.64 1.87 1r1iA1 LEU 677 HB3 0.07 -0.07 -0.06 -0.04 1.64 1.54 1r1iA1 LEU 677 HG 0.03 0.03 -0.22 -0.04 1.64 1.43 1r1iA1 LEU 677 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.93 1r1iA1 LEU 677 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 1r1iA1 ASP 678 H 0.06 0.22 0.09 -0.55 8.40 8.23 1r1iA1 ASP 678 HA 0.04 0.11 0.52 -0.75 4.63 4.55 1r1iA1 ASP 678 HB2 0.06 0.02 0.22 -0.04 2.71 2.97 1r1iA1 ASP 678 HB3 0.05 0.01 0.17 -0.04 2.70 2.88 1r1iA1 LEU 679 H 0.05 0.63 -0.21 -0.55 8.37 8.29 1r1iA1 LEU 679 HA 0.04 0.16 0.68 -0.75 4.35 4.47 1r1iA1 LEU 679 HB2 0.13 -0.03 -0.12 -0.04 1.64 1.58 1r1iA1 LEU 679 HB3 0.10 -0.04 0.08 -0.04 1.64 1.73 1r1iA1 LEU 679 HG 0.14 -0.17 -0.60 -0.04 1.64 0.96 1r1iA1 LEU 679 HD13 0.30 0.00 -0.15 -0.04 0.93 1.05 1r1iA1 LEU 679 HD23 0.23 0.16 -0.05 -0.04 0.89 1.19 1r1iA1 ASN 680 H -0.01 0.16 0.16 -0.55 8.53 8.30 1r1iA1 ASN 680 HA -0.04 0.26 0.88 -0.75 4.76 5.10 1r1iA1 ASN 680 HB2 0.01 0.01 0.19 -0.04 2.88 3.05 1r1iA1 ASN 680 HB3 0.00 0.13 0.12 -0.04 2.79 3.00 1r1iA1 ASN 680 HD21 -0.00 0.09 0.06 -0.04 7.03 7.14 1r1iA1 ASN 680 HD22 0.02 0.10 0.06 -0.04 7.74 7.88 1r1iA1 HIS 681 H 0.02 0.25 0.19 -0.55 8.41 8.33 1r1iA1 HIS 681 HA 0.12 0.07 0.28 -0.75 4.63 4.35 1r1iA1 HIS 681 HB2 0.15 0.02 0.17 -0.04 3.26 3.57 1r1iA1 HIS 681 HB3 0.25 0.01 -0.02 -0.04 3.20 3.40 1r1iA1 HIS 681 HD2 0.13 -0.11 0.10 -0.04 6.97 7.05 1r1iA1 HIS 681 HE1 0.08 0.01 0.03 -0.04 7.75 7.83 1r1iA1 LYS 682 H 0.17 0.08 -0.25 -0.55 8.42 7.87 1r1iA1 LYS 682 HA 0.23 0.08 0.23 -0.75 4.32 4.11 1r1iA1 LYS 682 HB2 0.09 0.01 0.09 -0.04 1.87 2.02 1r1iA1 LYS 682 HB3 0.18 0.09 0.06 -0.04 1.79 2.08 1r1iA1 LYS 682 HG2 0.12 -0.04 0.04 -0.04 1.46 1.54 1r1iA1 LYS 682 HG3 0.08 -0.03 0.07 -0.04 1.46 1.54 1r1iA1 LYS 682 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1r1iA1 LYS 682 HD3 0.10 0.05 0.02 -0.04 1.68 1.82 1r1iA1 LYS 682 HE2 -0.08 -0.04 0.00 -0.04 2.99 2.83 1r1iA1 LYS 682 HE3 -0.07 0.03 0.01 -0.04 2.99 2.92 1r1iA1 GLN 683 H 0.11 0.12 -0.32 -0.55 8.47 7.83 1r1iA1 GLN 683 HA 0.48 0.10 0.42 -0.75 4.36 4.60 1r1iA1 GLN 683 HB2 0.13 0.02 -0.05 -0.04 2.15 2.20 1r1iA1 GLN 683 HB3 -0.87 0.09 0.01 -0.04 2.02 1.20 1r1iA1 GLN 683 HG2 -0.15 -0.03 0.09 -0.04 2.40 2.27 1r1iA1 GLN 683 HG3 0.00 0.29 0.19 -0.04 2.39 2.83 1r1iA1 GLN 683 HE21 -0.46 0.06 0.08 -0.04 6.97 6.60 1r1iA1 GLN 683 HE22 -1.64 0.02 -0.01 -0.04 7.69 6.01 1r1iA1 LEU 684 H 0.24 0.51 -0.05 -0.55 8.37 8.52 1r1iA1 LEU 684 HA 0.28 0.02 0.36 -0.75 4.35 4.25 1r1iA1 LEU 684 HB2 0.27 0.05 0.04 -0.04 1.64 1.96 1r1iA1 LEU 684 HB3 0.19 -0.05 -0.08 -0.04 1.64 1.66 1r1iA1 LEU 684 HG 0.20 0.14 -0.34 -0.04 1.64 1.59 1r1iA1 LEU 684 HD13 0.26 -0.01 -0.05 -0.04 0.93 1.08 1r1iA1 LEU 684 HD23 0.18 -0.00 -0.10 -0.04 0.89 0.92 1r1iA1 PHE 685 H 0.31 0.58 -0.56 -0.55 8.34 8.12 1r1iA1 PHE 685 HA -0.04 0.19 0.33 -0.75 4.62 4.35 1r1iA1 PHE 685 HB2 -0.14 -0.10 0.13 -0.04 3.15 3.01 1r1iA1 PHE 685 HB3 -0.13 0.28 0.20 -0.04 3.06 3.38 1r1iA1 PHE 685 HD2 -0.58 0.05 -0.03 -0.04 7.28 6.68 1r1iA1 PHE 685 HE2 -0.03 -0.09 -0.37 -0.04 7.38 6.85 1r1iA1 PHE 685 HZ 0.10 0.04 -0.29 -0.04 7.32 7.13 1r1iA1 PHE 686 H 0.49 0.36 -0.16 -0.55 8.34 8.47 1r1iA1 PHE 686 HA 0.28 0.03 0.30 -0.75 4.62 4.47 1r1iA1 PHE 686 HB2 0.57 0.16 0.18 -0.04 3.15 4.01 1r1iA1 PHE 686 HB3 0.42 -0.05 -0.05 -0.04 3.06 3.35 1r1iA1 PHE 686 HD2 0.24 -0.01 -0.00 -0.04 7.28 7.48 1r1iA1 PHE 686 HE2 -0.02 0.10 -0.11 -0.04 7.38 7.31 1r1iA1 PHE 686 HZ -0.26 -0.18 -0.41 -0.04 7.32 6.43 1r1iA1 LEU 687 H 0.50 0.47 -0.16 -0.55 8.37 8.63 1r1iA1 LEU 687 HA 0.44 0.01 0.38 -0.75 4.35 4.43 1r1iA1 LEU 687 HB2 0.36 -0.06 0.09 -0.04 1.64 1.99 1r1iA1 LEU 687 HB3 0.19 0.02 0.01 -0.04 1.64 1.82 1r1iA1 LEU 687 HG 0.33 -0.05 -0.11 -0.04 1.64 1.76 1r1iA1 LEU 687 HD13 0.07 0.00 -0.11 -0.04 0.93 0.85 1r1iA1 LEU 687 HD23 0.16 0.00 -0.03 -0.04 0.89 0.98 1r1iA1 ASN 688 H 0.13 0.64 -0.15 -0.55 8.53 8.61 1r1iA1 ASN 688 HA -0.02 -0.02 0.27 -0.75 4.76 4.23 1r1iA1 ASN 688 HB2 -0.00 0.06 0.13 -0.04 2.88 3.03 1r1iA1 ASN 688 HB3 -0.07 0.09 -0.06 -0.04 2.79 2.71 1r1iA1 ASN 688 HD21 -0.14 0.04 0.01 -0.04 7.03 6.89 1r1iA1 ASN 688 HD22 -0.13 0.15 -0.05 -0.04 7.74 7.67 1r1iA1 PHE 689 H 0.14 0.40 -0.12 -0.55 8.34 8.20 1r1iA1 PHE 689 HA -0.02 0.13 0.41 -0.75 4.62 4.39 1r1iA1 PHE 689 HB2 -0.12 0.12 0.20 -0.04 3.15 3.31 1r1iA1 PHE 689 HB3 0.18 0.01 0.18 -0.04 3.06 3.38 1r1iA1 PHE 689 HD2 0.21 0.08 -0.01 -0.04 7.28 7.51 1r1iA1 PHE 689 HE2 0.24 -0.02 -0.07 -0.04 7.38 7.50 1r1iA1 PHE 689 HZ 0.21 0.02 -0.11 -0.04 7.32 7.40 1r1iA1 ALA 690 H 0.39 0.67 -0.21 -0.55 8.40 8.70 1r1iA1 ALA 690 HA 0.12 -0.07 0.29 -0.75 4.34 3.93 1r1iA1 ALA 690 HB3 0.39 0.03 0.07 -0.04 1.41 1.85 1r1iA1 GLN 691 H -0.02 0.44 -0.30 -0.55 8.47 8.04 1r1iA1 GLN 691 HA -0.09 0.00 0.14 -0.75 4.36 3.66 1r1iA1 GLN 691 HB2 -0.06 0.10 0.10 -0.04 2.15 2.25 1r1iA1 GLN 691 HB3 -0.14 -0.07 0.00 -0.04 2.02 1.78 1r1iA1 GLN 691 HG2 -0.10 -0.04 0.04 -0.04 2.40 2.26 1r1iA1 GLN 691 HG3 -0.06 0.01 -0.02 -0.04 2.39 2.28 1r1iA1 GLN 691 HE21 -0.06 0.30 0.18 -0.04 6.97 7.35 1r1iA1 GLN 691 HE22 -0.11 0.30 0.03 -0.04 7.69 7.87 1r1iA1 VAL 692 H -0.28 0.61 -0.13 -0.55 8.24 7.90 1r1iA1 VAL 692 HA -0.50 -0.06 0.39 -0.75 4.13 3.21 1r1iA1 VAL 692 HB -0.70 0.38 0.07 -0.04 2.12 1.84 1r1iA1 VAL 692 HG13 -1.49 -0.04 -0.21 -0.04 0.97 -0.81 1r1iA1 VAL 692 HG23 -0.62 0.02 -0.00 -0.04 0.95 0.32 1r1iA1 TRP 693 H -0.02 0.45 -0.65 -0.55 7.97 7.20 1r1iA1 TRP 693 HA -0.08 0.12 0.67 -0.75 4.62 4.57 1r1iA1 TRP 693 HB2 -0.10 0.17 -0.03 -0.04 3.23 3.22 1r1iA1 TRP 693 HB3 -0.10 -0.25 0.08 -0.04 3.23 2.91 1r1iA1 TRP 693 HD1 -0.49 0.12 -0.10 -0.04 7.22 6.71 1r1iA1 TRP 693 HE1 -0.22 0.03 -0.09 -0.04 10.20 9.88 1r1iA1 TRP 693 HE3 -0.13 -0.07 -0.02 -0.04 7.59 7.32 1r1iA1 TRP 693 HZ2 -0.05 0.02 -0.07 -0.04 7.44 7.30 1r1iA1 TRP 693 HZ3 -0.51 -0.03 -0.04 -0.04 7.13 6.50 1r1iA1 TRP 693 HH2 -0.38 -0.00 -0.04 -0.04 7.19 6.72 1r1iA1 CYS 694 H -0.13 0.52 -0.05 -0.55 8.50 8.29 1r1iA1 CYS 694 HA 0.03 0.00 0.55 -0.75 4.58 4.40 1r1iA1 CYS 694 HB2 -0.68 -0.04 0.18 -0.04 2.97 2.39 1r1iA1 CYS 694 HB3 -0.69 -0.03 0.07 -0.04 2.97 2.27 1r1iA1 GLY 695 H 0.15 0.21 0.30 -0.55 8.43 8.55 1r1iA1 GLY 695 HA2 -0.50 -0.00 0.22 -0.51 4.01 3.23 1r1iA1 GLY 695 HA3 -0.42 0.20 1.08 -0.51 4.01 4.36 1r1iA1 THR 696 H 0.26 0.55 0.35 -0.55 8.28 8.89 1r1iA1 THR 696 HA 0.44 0.11 0.89 -0.75 4.39 5.09 1r1iA1 THR 696 HB 0.39 0.06 -0.23 -0.04 4.32 4.50 1r1iA1 THR 696 HG23 0.36 0.01 -0.20 -0.04 1.22 1.35 1r1iA1 TYR 697 H 0.35 0.28 0.18 -0.55 8.29 8.56 1r1iA1 TYR 697 HA 0.26 0.21 0.86 -0.75 4.56 5.13 1r1iA1 TYR 697 HB2 0.30 -0.11 0.02 -0.04 3.06 3.24 1r1iA1 TYR 697 HB3 0.12 0.12 -0.16 -0.04 2.98 3.02 1r1iA1 TYR 697 HD2 0.39 -0.00 -0.15 -0.04 7.15 7.34 1r1iA1 TYR 697 HE2 0.21 -0.04 -0.07 -0.04 6.85 6.91 1r1iA1 ARG 698 H 0.25 0.65 0.31 -0.55 8.46 9.12 1r1iA1 ARG 698 HA 0.10 0.14 0.74 -0.75 4.34 4.57 1r1iA1 ARG 698 HB2 0.16 0.01 0.17 -0.04 1.90 2.20 1r1iA1 ARG 698 HB3 0.08 -0.04 0.12 -0.04 1.80 1.92 1r1iA1 ARG 698 HG2 0.07 -0.05 0.02 -0.04 1.67 1.67 1r1iA1 ARG 698 HG3 0.10 0.01 0.00 -0.04 1.67 1.74 1r1iA1 ARG 698 HD2 0.06 0.19 0.14 -0.04 3.22 3.57 1r1iA1 ARG 698 HD3 0.05 -0.05 0.08 -0.04 3.22 3.26 1r1iA1 PRO 699 HA -0.16 0.27 0.42 -0.51 4.44 4.47 1r1iA1 PRO 699 HB2 -0.04 -0.01 0.14 -0.04 2.28 2.33 1r1iA1 PRO 699 HB3 -0.09 0.08 0.16 -0.04 2.02 2.13 1r1iA1 PRO 699 HG2 -0.02 0.05 0.15 -0.04 2.03 2.16 1r1iA1 PRO 699 HG3 -0.04 0.06 0.18 -0.04 2.03 2.19 1r1iA1 PRO 699 HD2 0.02 0.12 0.25 -0.04 3.68 4.03 1r1iA1 PRO 699 HD3 0.03 0.17 0.34 -0.04 3.65 4.14 1r1iA1 GLU 700 H 0.02 0.16 -0.18 -0.55 8.60 8.05 1r1iA1 GLU 700 HA -0.03 0.07 0.25 -0.75 4.29 3.83 1r1iA1 GLU 700 HB2 0.05 -0.04 -0.22 -0.04 2.09 1.84 1r1iA1 GLU 700 HB3 0.02 0.15 -0.33 -0.04 1.99 1.78 1r1iA1 GLU 700 HG2 -0.00 0.14 0.04 -0.04 2.34 2.47 1r1iA1 GLU 700 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 1r1iA1 TYR 701 H 0.18 0.23 -0.44 -0.55 8.29 7.71 1r1iA1 TYR 701 HA 0.04 0.28 0.45 -0.75 4.56 4.57 1r1iA1 TYR 701 HB2 0.16 0.07 0.12 -0.04 3.06 3.37 1r1iA1 TYR 701 HB3 0.20 0.08 0.10 -0.04 2.98 3.32 1r1iA1 TYR 701 HD2 0.27 0.12 -0.02 -0.04 7.15 7.47 1r1iA1 TYR 701 HE2 0.28 0.02 -0.05 -0.04 6.85 7.06 1r1iA1 ALA 702 H -0.05 0.42 -0.19 -0.55 8.40 8.03 1r1iA1 ALA 702 HA -0.39 -0.01 0.51 -0.75 4.34 3.70 1r1iA1 ALA 702 HB3 -0.94 0.05 -0.12 -0.04 1.41 0.35 1r1iA1 VAL 703 H -0.19 0.57 -0.05 -0.55 8.24 8.01 1r1iA1 VAL 703 HA -0.10 0.02 0.42 -0.75 4.13 3.71 1r1iA1 VAL 703 HB -0.06 0.26 0.16 -0.04 2.12 2.44 1r1iA1 VAL 703 HG13 -0.08 -0.00 -0.19 -0.04 0.97 0.66 1r1iA1 VAL 703 HG23 -0.18 0.02 0.07 -0.04 0.95 0.82 1r1iA1 ASN 704 H -0.04 0.28 -0.41 -0.55 8.53 7.81 1r1iA1 ASN 704 HA 0.15 -0.02 0.33 -0.75 4.76 4.47 1r1iA1 ASN 704 HB2 0.08 0.17 0.21 -0.04 2.88 3.30 1r1iA1 ASN 704 HB3 -0.03 0.04 0.28 -0.04 2.79 3.04 1r1iA1 ASN 704 HD21 -0.09 -0.05 -0.00 -0.04 7.03 6.85 1r1iA1 ASN 704 HD22 -0.19 0.27 0.08 -0.04 7.74 7.87 1r1iA1 SER 705 H -0.40 1.24 0.17 -0.55 8.46 8.92 1r1iA1 SER 705 HA -0.11 -0.04 0.40 -0.75 4.49 3.98 1r1iA1 SER 705 HB2 -0.21 -0.07 0.07 -0.04 3.95 3.71 1r1iA1 SER 705 HB3 -0.20 0.09 0.27 -0.04 3.93 4.05 1r1iA1 ILE 706 H 0.07 0.76 -0.25 -0.55 8.25 8.28 1r1iA1 ILE 706 HA 0.13 -0.04 0.28 -0.75 4.18 3.80 1r1iA1 ILE 706 HB 0.10 0.22 0.07 -0.04 1.89 2.24 1r1iA1 ILE 706 HG12 0.31 -0.08 -0.04 -0.04 1.49 1.63 1r1iA1 ILE 706 HG13 0.78 -0.06 -0.05 -0.04 1.21 1.84 1r1iA1 ILE 706 HG23 0.10 -0.02 -0.27 -0.04 0.93 0.70 1r1iA1 ILE 706 HD13 0.30 -0.01 -0.24 -0.04 0.88 0.90 1r1iA1 LYS 707 H 0.06 0.42 -0.46 -0.55 8.42 7.89 1r1iA1 LYS 707 HA 0.06 0.15 1.01 -0.75 4.32 4.79 1r1iA1 LYS 707 HB2 0.11 0.04 0.03 -0.04 1.87 2.02 1r1iA1 LYS 707 HB3 0.07 -0.14 0.13 -0.04 1.79 1.81 1r1iA1 LYS 707 HG2 0.11 0.23 -0.06 -0.04 1.46 1.69 1r1iA1 LYS 707 HG3 0.13 -0.13 -0.03 -0.04 1.46 1.38 1r1iA1 LYS 707 HD2 0.06 -0.04 0.02 -0.04 1.69 1.68 1r1iA1 LYS 707 HD3 0.08 0.09 -0.28 -0.04 1.68 1.53 1r1iA1 LYS 707 HE2 0.12 -0.08 -0.03 -0.04 2.99 2.96 1r1iA1 LYS 707 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.97 1r1iA1 THR 708 H 0.05 0.25 -0.00 -0.55 8.28 8.03 1r1iA1 THR 708 HA 0.05 0.20 1.01 -0.75 4.39 4.89 1r1iA1 THR 708 HB 0.07 -0.04 0.02 -0.04 4.32 4.33 1r1iA1 THR 708 HG23 0.05 -0.02 -0.26 -0.04 1.22 0.95 1r1iA1 ASP 709 H 0.05 0.60 0.27 -0.55 8.40 8.77 1r1iA1 ASP 709 HA 0.10 0.09 0.91 -0.75 4.63 4.98 1r1iA1 ASP 709 HB2 0.10 -0.09 0.13 -0.04 2.71 2.80 1r1iA1 ASP 709 HB3 0.06 0.20 0.02 -0.04 2.70 2.94 1r1iA1 VAL 710 H 0.06 0.01 0.16 -0.55 8.24 7.92 1r1iA1 VAL 710 HA -0.05 0.34 0.85 -0.75 4.13 4.51 1r1iA1 VAL 710 HB -0.10 -0.03 0.13 -0.04 2.12 2.08 1r1iA1 VAL 710 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.86 1r1iA1 VAL 710 HG23 -0.23 -0.02 -0.09 -0.04 0.95 0.56 1r1iA1 HIS 711 H 0.05 -0.03 0.05 -0.55 8.41 7.93 1r1iA1 HIS 711 HA -0.08 0.05 0.71 -0.75 4.63 4.56 1r1iA1 HIS 711 HB2 -0.09 -0.02 -0.03 -0.04 3.26 3.09 1r1iA1 HIS 711 HB3 -0.19 0.10 0.08 -0.04 3.20 3.15 1r1iA1 HIS 711 HD2 0.05 0.03 -0.01 -0.04 6.97 7.00 1r1iA1 HIS 711 HE1 0.06 0.03 -0.01 -0.04 7.75 7.79 1r1iA1 SER 712 H -0.14 0.10 -0.07 -0.55 8.46 7.80 1r1iA1 SER 712 HA -0.17 0.12 0.43 -0.75 4.49 4.12 1r1iA1 SER 712 HB2 -0.18 -0.04 -0.08 -0.04 3.95 3.61 1r1iA1 SER 712 HB3 -0.11 0.04 -0.27 -0.04 3.93 3.55 1r1iA1 PRO 713 HA -0.24 0.14 0.41 -0.51 4.44 4.24 1r1iA1 PRO 713 HB2 -0.79 -0.10 -0.06 -0.04 2.28 1.29 1r1iA1 PRO 713 HB3 -1.33 0.12 0.02 -0.04 2.02 0.78 1r1iA1 PRO 713 HG2 -0.41 -0.15 -0.01 -0.04 2.03 1.42 1r1iA1 PRO 713 HG3 -1.34 0.10 -0.02 -0.04 2.03 0.73 1r1iA1 PRO 713 HD2 -0.28 0.10 0.13 -0.04 3.68 3.58 1r1iA1 PRO 713 HD3 -0.48 0.26 0.04 -0.04 3.65 3.44 1r1iA1 GLY 714 H -0.11 0.21 0.10 -0.55 8.43 8.09 1r1iA1 GLY 714 HA2 -0.77 0.11 0.08 -0.51 4.01 2.92 1r1iA1 GLY 714 HA3 -0.15 0.23 0.31 -0.51 4.01 3.89 1r1iA1 ASN 715 H -0.54 0.09 -0.15 -0.55 8.53 7.38 1r1iA1 ASN 715 HA -1.13 0.13 0.41 -0.75 4.76 3.42 1r1iA1 ASN 715 HB2 -1.38 -0.03 0.06 -0.04 2.88 1.50 1r1iA1 ASN 715 HB3 -1.85 0.11 0.11 -0.04 2.79 1.12 1r1iA1 ASN 715 HD21 -0.57 -0.01 -0.02 -0.04 7.03 6.39 1r1iA1 ASN 715 HD22 -0.63 0.01 -0.01 -0.04 7.74 7.08 1r1iA1 PHE 716 H -0.54 0.21 -0.27 -0.55 8.34 7.18 1r1iA1 PHE 716 HA -0.45 -0.02 0.83 -0.75 4.62 4.22 1r1iA1 PHE 716 HB2 -0.40 0.11 0.00 -0.04 3.15 2.82 1r1iA1 PHE 716 HB3 -0.38 0.01 0.07 -0.04 3.06 2.71 1r1iA1 PHE 716 HD2 -1.29 -0.03 -0.02 -0.04 7.28 5.91 1r1iA1 PHE 716 HE2 -0.55 0.00 -0.06 -0.04 7.38 6.73 1r1iA1 PHE 716 HZ -0.21 0.12 0.01 -0.04 7.32 7.20 1r1iA1 ARG 717 H -0.32 0.39 -0.26 -0.55 8.46 7.72 1r1iA1 ARG 717 HA 0.02 0.03 0.49 -0.75 4.34 4.13 1r1iA1 ARG 717 HB2 -0.82 0.12 0.00 -0.04 1.90 1.16 1r1iA1 ARG 717 HB3 -0.45 -0.00 -0.01 -0.04 1.80 1.29 1r1iA1 ARG 717 HG2 -0.33 -0.10 -0.18 -0.04 1.67 1.02 1r1iA1 ARG 717 HG3 -0.51 0.24 -0.61 -0.04 1.67 0.75 1r1iA1 ARG 717 HD2 -0.73 0.25 -0.13 -0.04 3.22 2.57 1r1iA1 ARG 717 HD3 -2.01 -0.07 -0.15 -0.04 3.22 0.95 1r1iA1 ILE 718 H -0.20 0.30 -0.50 -0.55 8.25 7.29 1r1iA1 ILE 718 HA 0.21 0.12 0.41 -0.75 4.18 4.17 1r1iA1 ILE 718 HB -0.08 0.23 0.19 -0.04 1.89 2.18 1r1iA1 ILE 718 HG12 0.00 -0.01 -0.11 -0.04 1.49 1.34 1r1iA1 ILE 718 HG13 -0.04 0.26 0.03 -0.04 1.21 1.41 1r1iA1 ILE 718 HG23 0.23 -0.03 -0.20 -0.04 0.93 0.88 1r1iA1 ILE 718 HD13 0.28 0.04 0.03 -0.04 0.88 1.20 1r1iA1 ILE 719 H -0.14 0.28 0.09 -0.55 8.25 7.93 1r1iA1 ILE 719 HA -0.11 0.05 0.35 -0.75 4.18 3.71 1r1iA1 ILE 719 HB -0.22 0.03 0.19 -0.04 1.89 1.85 1r1iA1 ILE 719 HG12 0.11 0.03 0.02 -0.04 1.49 1.60 1r1iA1 ILE 719 HG13 0.02 -0.08 -0.02 -0.04 1.21 1.09 1r1iA1 ILE 719 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 1r1iA1 ILE 719 HD13 -0.09 0.01 0.02 -0.04 0.88 0.78 1r1iA1 GLY 720 H -0.00 0.29 -0.03 -0.55 8.43 8.14 1r1iA1 GLY 720 HA2 -0.09 0.06 0.37 -0.51 4.01 3.84 1r1iA1 GLY 720 HA3 -0.32 0.08 0.27 -0.51 4.01 3.53 1r1iA1 THR 721 H 0.10 0.24 -0.54 -0.55 8.28 7.54 1r1iA1 THR 721 HA 0.08 0.03 0.27 -0.75 4.39 4.01 1r1iA1 THR 721 HB 0.21 0.20 0.13 -0.04 4.32 4.82 1r1iA1 THR 721 HG23 0.04 -0.03 -0.22 -0.04 1.22 0.97 1r1iA1 LEU 722 H -0.11 0.69 -0.07 -0.55 8.37 8.33 1r1iA1 LEU 722 HA -0.47 -0.04 0.58 -0.75 4.35 3.67 1r1iA1 LEU 722 HB2 -0.51 0.01 0.19 -0.04 1.64 1.29 1r1iA1 LEU 722 HB3 -1.69 -0.04 0.05 -0.04 1.64 -0.08 1r1iA1 LEU 722 HG -0.32 -0.07 0.03 -0.04 1.64 1.25 1r1iA1 LEU 722 HD13 0.05 0.66 0.08 -0.04 0.93 1.67 1r1iA1 LEU 722 HD23 -1.34 -0.03 -0.02 -0.04 0.89 -0.55 1r1iA1 GLN 723 H -0.22 0.81 -0.12 -0.55 8.47 8.40 1r1iA1 GLN 723 HA -0.21 0.14 0.22 -0.75 4.36 3.76 1r1iA1 GLN 723 HB2 -0.15 0.08 0.16 -0.04 2.15 2.20 1r1iA1 GLN 723 HB3 -0.17 -0.05 0.04 -0.04 2.02 1.81 1r1iA1 GLN 723 HG2 -0.32 0.10 0.12 -0.04 2.40 2.25 1r1iA1 GLN 723 HG3 -0.26 -0.03 0.09 -0.04 2.39 2.15 1r1iA1 GLN 723 HE21 -0.26 -0.10 -0.00 -0.04 6.97 6.57 1r1iA1 GLN 723 HE22 -1.15 0.16 0.05 -0.04 7.69 6.71 1r1iA1 ASN 724 H -0.12 0.17 -1.32 -0.55 8.53 6.71 1r1iA1 ASN 724 HA -0.05 0.13 0.69 -0.75 4.76 4.78 1r1iA1 ASN 724 HB2 -0.01 0.11 0.10 -0.04 2.88 3.04 1r1iA1 ASN 724 HB3 -0.01 -0.04 0.18 -0.04 2.79 2.88 1r1iA1 ASN 724 HD21 -0.05 -0.17 -0.02 -0.04 7.03 6.74 1r1iA1 ASN 724 HD22 0.02 0.01 -0.10 -0.04 7.74 7.63 1r1iA1 SER 725 H -0.08 0.75 -0.08 -0.55 8.46 8.49 1r1iA1 SER 725 HA 0.03 0.09 0.76 -0.75 4.49 4.62 1r1iA1 SER 725 HB2 -0.02 0.20 0.09 -0.04 3.95 4.18 1r1iA1 SER 725 HB3 -0.04 0.05 0.28 -0.04 3.93 4.19 1r1iA1 ALA 726 H 0.03 0.28 0.14 -0.55 8.40 8.31 1r1iA1 ALA 726 HA 0.04 0.17 0.61 -0.75 4.34 4.41 1r1iA1 ALA 726 HB3 0.04 0.02 0.06 -0.04 1.41 1.50 1r1iA1 GLU 727 H 0.03 0.17 -0.02 -0.55 8.60 8.23 1r1iA1 GLU 727 HA 0.06 0.05 0.23 -0.75 4.29 3.87 1r1iA1 GLU 727 HB2 -0.29 0.01 0.01 -0.04 2.09 1.78 1r1iA1 GLU 727 HB3 -1.43 0.01 0.01 -0.04 1.99 0.55 1r1iA1 GLU 727 HG2 -0.07 0.02 0.03 -0.04 2.34 2.28 1r1iA1 GLU 727 HG3 0.44 0.02 0.03 -0.04 2.34 2.78 1r1iA1 PHE 728 H 0.12 0.01 -1.08 -0.55 8.34 6.84 1r1iA1 PHE 728 HA -0.84 0.00 0.26 -0.75 4.62 3.29 1r1iA1 PHE 728 HB2 -0.54 -0.08 0.12 -0.04 3.15 2.61 1r1iA1 PHE 728 HB3 -0.27 0.47 0.29 -0.04 3.06 3.52 1r1iA1 PHE 728 HD2 -1.07 0.04 -0.01 -0.04 7.28 6.20 1r1iA1 PHE 728 HE2 -1.18 -0.01 -0.12 -0.04 7.38 6.03 1r1iA1 PHE 728 HZ -0.81 0.02 -0.14 -0.04 7.32 6.35 1r1iA1 SER 729 H 0.14 0.55 0.11 -0.55 8.46 8.71 1r1iA1 SER 729 HA -0.45 -0.04 0.02 -0.75 4.49 3.27 1r1iA1 SER 729 HB2 0.11 0.18 0.12 -0.04 3.95 4.32 1r1iA1 SER 729 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.88 1r1iA1 GLU 730 H -0.07 0.36 -1.02 -0.55 8.60 7.33 1r1iA1 GLU 730 HA -0.02 0.07 0.78 -0.75 4.29 4.36 1r1iA1 GLU 730 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.03 1r1iA1 GLU 730 HB3 0.02 0.14 -0.03 -0.04 1.99 2.09 1r1iA1 GLU 730 HG2 0.06 -0.04 -0.07 -0.04 2.34 2.25 1r1iA1 GLU 730 HG3 0.05 -0.01 -0.18 -0.04 2.34 2.16 1r1iA1 ALA 731 H -0.06 0.57 0.16 -0.55 8.40 8.53 1r1iA1 ALA 731 HA -0.19 -0.08 0.47 -0.75 4.34 3.79 1r1iA1 ALA 731 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 1r1iA1 PHE 732 H -0.32 0.21 -0.62 -0.55 8.34 7.05 1r1iA1 PHE 732 HA -0.27 0.14 0.68 -0.75 4.62 4.42 1r1iA1 PHE 732 HB2 -0.81 0.03 -0.21 -0.04 3.15 2.12 1r1iA1 PHE 732 HB3 -0.29 -0.05 -0.04 -0.04 3.06 2.64 1r1iA1 PHE 732 HD2 -0.40 0.03 -0.09 -0.04 7.28 6.79 1r1iA1 PHE 732 HE2 0.16 0.01 -0.04 -0.04 7.38 7.48 1r1iA1 PHE 732 HZ 0.45 -0.02 -0.11 -0.04 7.32 7.59 1r1iA1 HIS 733 H -0.36 0.27 -0.48 -0.55 8.41 7.30 1r1iA1 HIS 733 HA -0.02 0.05 0.37 -0.75 4.63 4.28 1r1iA1 HIS 733 HB2 0.00 0.02 -0.23 -0.04 3.26 3.02 1r1iA1 HIS 733 HB3 -0.00 -0.05 0.03 -0.04 3.20 3.14 1r1iA1 HIS 733 HD2 -0.01 -0.02 0.05 -0.04 6.97 6.95 1r1iA1 HIS 733 HE1 -0.05 -0.09 0.00 -0.04 7.75 7.57 1r1iA1 CYS 734 H 0.02 0.54 0.15 -0.55 8.50 8.66 1r1iA1 CYS 734 HA 0.05 0.08 0.68 -0.75 4.58 4.64 1r1iA1 CYS 734 HB2 0.02 0.03 0.04 -0.04 2.97 3.01 1r1iA1 CYS 734 HB3 0.05 0.03 -0.13 -0.04 2.97 2.88 1r1iA1 ARG 735 H 0.05 0.09 0.17 -0.55 8.46 8.22 1r1iA1 ARG 735 HA 0.04 -0.04 0.38 -0.75 4.34 3.96 1r1iA1 ARG 735 HB2 0.04 -0.07 0.19 -0.04 1.90 2.03 1r1iA1 ARG 735 HB3 0.04 0.17 0.02 -0.04 1.80 1.99 1r1iA1 ARG 735 HG2 0.03 0.03 0.01 -0.04 1.67 1.70 1r1iA1 ARG 735 HG3 0.03 -0.03 0.09 -0.04 1.67 1.71 1r1iA1 ARG 735 HD2 0.03 -0.00 0.04 -0.04 3.22 3.24 1r1iA1 ARG 735 HD3 0.03 -0.02 0.05 -0.04 3.22 3.24 1r1iA1 LYS 736 H 0.03 0.03 0.20 -0.55 8.42 8.13 1r1iA1 LYS 736 HA 0.02 0.16 0.56 -0.75 4.32 4.30 1r1iA1 LYS 736 HB2 0.02 -0.07 0.10 -0.04 1.87 1.88 1r1iA1 LYS 736 HB3 0.02 0.01 -0.02 -0.04 1.79 1.75 1r1iA1 LYS 736 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1r1iA1 LYS 736 HG3 0.02 0.09 0.13 -0.04 1.46 1.65 1r1iA1 LYS 736 HD2 0.02 0.04 0.05 -0.04 1.69 1.76 1r1iA1 LYS 736 HD3 0.02 -0.05 0.09 -0.04 1.68 1.70 1r1iA1 LYS 736 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1r1iA1 LYS 736 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1r1iA1 ASN 737 H 0.01 0.36 0.20 -0.55 8.53 8.55 1r1iA1 ASN 737 HA 0.01 0.01 0.12 -0.75 4.76 4.14 1r1iA1 ASN 737 HB2 0.02 -0.06 -0.35 -0.04 2.88 2.45 1r1iA1 ASN 737 HB3 0.03 0.00 0.07 -0.04 2.79 2.85 1r1iA1 ASN 737 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1r1iA1 ASN 737 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1r1iA1 SER 738 H 0.04 0.72 -0.96 -0.55 8.46 7.71 1r1iA1 SER 738 HA 0.08 -0.01 0.66 -0.75 4.49 4.47 1r1iA1 SER 738 HB2 0.08 -0.10 -0.10 -0.04 3.95 3.78 1r1iA1 SER 738 HB3 0.08 -0.11 0.08 -0.04 3.93 3.94 1r1iA1 TYR 739 H 0.20 0.16 0.16 -0.55 8.29 8.26 1r1iA1 TYR 739 HA 0.02 0.06 0.19 -0.75 4.56 4.08 1r1iA1 TYR 739 HB2 0.03 -0.02 0.17 -0.04 3.06 3.21 1r1iA1 TYR 739 HB3 0.04 0.05 0.25 -0.04 2.98 3.28 1r1iA1 TYR 739 HD2 0.04 0.03 -0.09 -0.04 7.15 7.09 1r1iA1 TYR 739 HE2 0.06 -0.08 -0.01 -0.04 6.85 6.78 1r1iA1 MET 740 H 0.13 0.36 -0.30 -0.55 8.47 8.11 1r1iA1 MET 740 HA -0.24 0.10 0.72 -0.75 4.52 4.35 1r1iA1 MET 740 HB2 0.16 0.01 -0.09 -0.04 2.15 2.19 1r1iA1 MET 740 HB3 -0.06 -0.05 0.03 -0.04 2.03 1.91 1r1iA1 MET 740 HG2 0.25 0.07 -0.51 -0.04 2.63 2.39 1r1iA1 MET 740 HG3 0.20 0.12 -0.20 -0.04 2.56 2.64 1r1iA1 MET 740 HE3 0.11 0.01 -0.26 -0.04 2.10 1.92 1r1iA1 ASN 741 H -0.03 1.35 -0.26 -0.55 8.53 9.04 1r1iA1 ASN 741 HA -0.01 0.26 0.93 -0.75 4.76 5.19 1r1iA1 ASN 741 HB2 0.07 -0.11 -0.37 -0.04 2.88 2.43 1r1iA1 ASN 741 HB3 0.04 -0.01 -0.00 -0.04 2.79 2.78 1r1iA1 ASN 741 HD21 0.03 -0.09 -0.08 -0.04 7.03 6.84 1r1iA1 ASN 741 HD22 0.04 0.16 -0.02 -0.04 7.74 7.88 1r1iA1 PRO 742 HA -0.02 -0.09 0.30 -0.51 4.44 4.11 1r1iA1 PRO 742 HB2 -0.07 0.15 -0.02 -0.04 2.28 2.30 1r1iA1 PRO 742 HB3 -0.06 -0.07 0.08 -0.04 2.02 1.93 1r1iA1 PRO 742 HG2 -0.15 0.02 0.06 -0.04 2.03 1.91 1r1iA1 PRO 742 HG3 -0.17 0.09 0.04 -0.04 2.03 1.95 1r1iA1 PRO 742 HD2 -0.09 0.38 0.09 -0.04 3.68 4.02 1r1iA1 PRO 742 HD3 -0.13 0.05 -0.48 -0.04 3.65 3.06 1r1iA1 GLU 743 H -0.02 0.03 0.19 -0.55 8.60 8.26 1r1iA1 GLU 743 HA -0.01 0.08 0.25 -0.75 4.29 3.86 1r1iA1 GLU 743 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 1r1iA1 GLU 743 HB3 -0.02 -0.06 0.14 -0.04 1.99 2.00 1r1iA1 GLU 743 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1r1iA1 GLU 743 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 1r1iA1 LYS 744 H -0.03 -0.04 -0.02 -0.55 8.42 7.78 1r1iA1 LYS 744 HA -0.03 0.02 0.50 -0.75 4.32 4.06 1r1iA1 LYS 744 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.84 1r1iA1 LYS 744 HB3 -0.05 -0.03 0.09 -0.04 1.79 1.75 1r1iA1 LYS 744 HG2 -0.06 -0.01 -0.20 -0.04 1.46 1.15 1r1iA1 LYS 744 HG3 -0.05 0.03 -0.19 -0.04 1.46 1.21 1r1iA1 LYS 744 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 1r1iA1 LYS 744 HD3 -0.05 0.00 -0.06 -0.04 1.68 1.54 1r1iA1 LYS 744 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 1r1iA1 LYS 744 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1r1iA1 LYS 745 H -0.04 0.13 0.17 -0.55 8.42 8.13 1r1iA1 LYS 745 HA -0.06 0.14 0.83 -0.75 4.32 4.49 1r1iA1 LYS 745 HB2 -0.02 -0.10 0.05 -0.04 1.87 1.76 1r1iA1 LYS 745 HB3 -0.03 0.03 -0.01 -0.04 1.79 1.73 1r1iA1 LYS 745 HG2 -0.05 0.28 -0.29 -0.04 1.46 1.37 1r1iA1 LYS 745 HG3 -0.03 0.15 -0.39 -0.04 1.46 1.15 1r1iA1 LYS 745 HD2 -0.01 -0.20 -0.17 -0.04 1.69 1.27 1r1iA1 LYS 745 HD3 -0.03 -0.09 -0.17 -0.04 1.68 1.35 1r1iA1 LYS 745 HE2 -0.00 -0.23 -0.20 -0.04 2.99 2.52 1r1iA1 LYS 745 HE3 -0.03 0.14 -0.13 -0.04 2.99 2.93 1r1iA1 CYS 746 H -0.06 0.19 0.11 -0.55 8.50 8.19 1r1iA1 CYS 746 HA -0.08 0.05 0.24 -0.75 4.58 4.04 1r1iA1 CYS 746 HB2 -0.05 0.04 0.10 -0.04 2.97 3.02 1r1iA1 CYS 746 HB3 -0.07 -0.05 -0.05 -0.04 2.97 2.76 1r1iA1 ARG 747 H -0.12 0.28 0.29 -0.55 8.46 8.36 1r1iA1 ARG 747 HA -0.03 0.06 0.56 -0.75 4.34 4.18 1r1iA1 ARG 747 HB2 -0.00 0.17 -0.08 -0.04 1.90 1.95 1r1iA1 ARG 747 HB3 -0.03 0.02 0.03 -0.04 1.80 1.78 1r1iA1 ARG 747 HG2 0.05 0.01 -0.14 -0.04 1.67 1.55 1r1iA1 ARG 747 HG3 0.03 -0.19 -0.08 -0.04 1.67 1.39 1r1iA1 ARG 747 HD2 0.05 0.09 0.04 -0.04 3.22 3.36 1r1iA1 ARG 747 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 1r1iA1 VAL 748 H -0.03 -0.03 0.11 -0.55 8.24 7.75 1r1iA1 VAL 748 HA -0.43 0.17 0.52 -0.75 4.13 3.64 1r1iA1 VAL 748 HB -0.82 0.04 0.08 -0.04 2.12 1.38 1r1iA1 VAL 748 HG13 -0.22 0.01 -0.32 -0.04 0.97 0.40 1r1iA1 VAL 748 HG23 -0.45 -0.01 -0.22 -0.04 0.95 0.22 1r1iA1 TRP 749 H 0.20 0.01 0.06 -0.55 7.97 7.69 1r1iA1 TRP 749 HA 0.24 0.29 0.76 -0.75 4.62 5.15 1r1iA1 TRP 749 HB2 0.17 -0.02 0.06 -0.04 3.23 3.39 1r1iA1 TRP 749 HB3 0.17 0.07 0.06 -0.04 3.23 3.49 1r1iA1 TRP 749 HD1 0.28 -0.04 -0.16 -0.04 7.22 7.25 1r1iA1 TRP 749 HE1 0.87 0.22 -0.14 -0.04 10.20 11.11 1r1iA1 TRP 749 HE3 -0.02 -0.01 0.05 -0.04 7.59 7.56 1r1iA1 TRP 749 HZ2 1.08 0.03 -0.01 -0.04 7.44 8.50 1r1iA1 TRP 749 HZ3 -0.20 -0.03 0.02 -0.04 7.13 6.89 1r1iA1 TRP 749 HH2 0.18 -0.04 -0.02 -0.04 7.19 7.27