============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 14 1.000 -14.375 -40.137 86.628 -99.200 -91.000 PHE 23 1.000 -14.358 -29.420 87.204 -99.200 -91.000 PHE 29 1.000 -16.472 -35.267 88.823 -99.200 -91.000 TYR 45 0.840 -25.845 -37.189 86.038 -99.200 -91.000 PHE 54 1.000 -28.342 -32.121 85.483 -99.200 -91.000 HIS 58 0.900 -26.607 -25.509 91.237 -99.200 -91.000 PHE 59 1.000 -25.911 -33.854 90.520 -99.200 -91.000 PHE 64 1.000 -19.326 -35.124 92.743 -99.200 -91.000 HIS 76 0.900 12.929 -22.131 94.876 -99.200 -91.000 TRP 81 1.040 13.580 -30.430 101.270 -99.200 -91.000 TRP6 81 1.020 13.231 -31.749 99.351 -99.200 -91.000 TRP 94 1.040 -18.374 -42.536 99.937 -99.200 -91.000 TRP6 94 1.020 -19.729 -41.425 101.528 -99.200 -91.000 TYR 104 0.840 1.319 -37.699 101.700 -99.200 -91.000 PHE 111 1.000 1.874 -34.893 88.299 -99.200 -91.000 TYR 115 0.840 2.304 -39.185 91.529 -99.200 -91.000 TYR 116 0.840 7.261 -47.985 94.695 -99.200 -91.000 TRP 117 1.040 9.049 -43.288 88.688 -99.200 -91.000 TRP6 117 1.020 10.774 -43.439 87.068 -99.200 -91.000 TYR 120 0.840 16.176 -44.136 95.806 -99.200 -91.000 PHE 121 1.000 15.218 -41.440 91.221 -99.200 -91.000 HIS 131 0.900 14.854 -31.272 105.764 -99.200 -91.000 TRP 132 1.040 19.152 -38.434 107.765 -99.200 -91.000 TRP6 132 1.020 19.387 -40.186 106.183 -99.200 -91.000 PHE 142 1.000 6.384 -44.691 99.362 -99.200 -91.000 HIS 144 0.900 -0.820 -47.757 106.634 -99.200 -91.000 TYR 149 0.840 -3.729 -49.208 100.053 -99.200 -91.000 HIS 151 0.900 -0.640 -52.873 94.774 -99.200 -91.000 TYR 159 0.840 -6.787 -41.026 90.574 -99.200 -91.000 TYR 160 0.840 -2.253 -42.418 90.491 -99.200 -91.000 PHE 168 1.000 13.846 -46.393 91.929 -99.200 -91.000 PHE 169 1.000 9.420 -50.625 101.443 -99.200 -91.000 HIS 179 0.900 20.477 -40.698 110.393 -99.200 -91.000 TYR 188 0.840 10.434 -50.002 107.773 -99.200 -91.000 TYR 196 0.840 11.310 -61.602 95.180 -99.200 -91.000 TYR 198 0.840 2.167 -55.796 93.214 -99.200 -91.000 TRP 199 1.040 7.199 -55.507 92.311 -99.200 -91.000 TRP6 199 1.020 6.687 -54.393 90.279 -99.200 -91.000 TYR 227 0.840 7.416 -51.296 84.836 -99.200 -91.000 TRP 228 1.040 -1.275 -57.325 84.934 -99.200 -91.000 TRP6 228 1.020 -1.757 -58.006 82.721 -99.200 -91.000 TRP 239 1.040 -13.738 -41.082 81.255 -99.200 -91.000 TRP6 239 1.020 -13.878 -43.214 82.282 -99.200 -91.000 TYR 258 0.840 -9.896 -48.098 77.181 -99.200 -91.000 TRP 269 1.040 10.558 -44.759 81.368 -99.200 -91.000 TRP6 269 1.020 12.161 -44.574 79.618 -99.200 -91.000 PHE 271 1.000 0.612 -42.997 77.880 -99.200 -91.000 TRP 275 1.040 6.364 -47.803 77.327 -99.200 -91.000 TRP6 275 1.020 7.760 -49.474 78.304 -99.200 -91.000 PHE 300 1.000 21.534 -57.961 90.562 -99.200 -91.000 TYR 322 0.840 14.895 -63.392 99.879 -99.200 -91.000 TYR 336 0.840 16.419 -64.955 77.525 -99.200 -91.000 TRP 338 1.040 24.945 -57.290 75.445 -99.200 -91.000 TRP6 338 1.020 25.802 -55.138 75.966 -99.200 -91.000 TRP 344 1.040 21.687 -50.420 72.314 -99.200 -91.000 TRP6 344 1.020 22.647 -49.150 70.565 -99.200 -91.000 TYR 345 0.840 23.361 -54.267 80.003 -99.200 -91.000 TYR 348 0.840 13.004 -61.724 74.791 -99.200 -91.000 HIS 353 0.900 8.812 -65.997 71.001 -99.200 -91.000 PHE 365 1.000 16.546 -47.576 85.740 -99.200 -91.000 TYR 368 0.840 20.322 -46.609 90.400 -99.200 -91.000 HIS 387 0.900 24.148 -44.126 69.712 -99.200 -91.000 TRP 405 1.040 8.109 -40.285 80.850 -99.200 -91.000 TRP6 405 1.020 9.792 -40.364 82.500 -99.200 -91.000 TRP 411 1.040 11.132 -37.148 81.674 -99.200 -91.000 TRP6 411 1.020 9.258 -36.186 82.728 -99.200 -91.000 TRP 416 1.040 21.086 -40.165 91.803 -99.200 -91.000 TRP6 416 1.020 23.066 -38.871 92.083 -99.200 -91.000 TYR 425 0.840 29.555 -51.420 86.410 -99.200 -91.000 TRP 436 1.040 30.223 -30.080 85.926 -99.200 -91.000 TRP6 436 1.020 30.277 -27.827 86.685 -99.200 -91.000 HIS 437 0.900 26.844 -31.603 78.947 -99.200 -91.000 PHE 438 1.000 18.414 -32.655 84.938 -99.200 -91.000 HIS 444 0.900 22.045 -21.672 81.677 -99.200 -91.000 TYR 446 0.840 16.493 -20.682 91.725 -99.200 -91.000 TYR 456 0.840 14.671 -28.773 84.273 -99.200 -91.000 PHE 467 1.000 7.376 -32.587 89.432 -99.200 -91.000 TRP 469 1.040 11.028 -36.410 88.843 -99.200 -91.000 TRP6 469 1.020 10.019 -38.439 88.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jjbB1 VAL 35 HA -0.02 -0.10 0.22 -0.75 4.13 3.48 2jjbB1 VAL 35 HB -0.01 -0.06 0.01 -0.04 2.12 2.02 2jjbB1 VAL 35 HG13 0.01 0.05 -0.13 -0.04 0.97 0.86 2jjbB1 VAL 35 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.92 2jjbB1 THR 36 H 0.00 0.02 0.09 -0.55 8.28 7.84 2jjbB1 THR 36 HA -0.03 0.20 0.59 -0.75 4.39 4.40 2jjbB1 THR 36 HB 0.02 0.05 0.11 -0.04 4.32 4.47 2jjbB1 THR 36 HG23 0.10 -0.02 0.07 -0.04 1.22 1.33 2jjbB1 PRO 37 HA 0.05 -0.04 0.47 -0.51 4.44 4.42 2jjbB1 PRO 37 HB2 0.06 0.12 0.00 -0.04 2.28 2.43 2jjbB1 PRO 37 HB3 0.13 -0.02 0.16 -0.04 2.02 2.25 2jjbB1 PRO 37 HG2 -0.02 -0.12 0.07 -0.04 2.03 1.91 2jjbB1 PRO 37 HG3 0.01 0.23 0.02 -0.04 2.03 2.25 2jjbB1 PRO 37 HD2 -0.03 -0.02 0.24 -0.04 3.68 3.83 2jjbB1 PRO 37 HD3 -0.06 0.38 0.32 -0.04 3.65 4.25 2jjbB1 GLN 38 H 0.04 0.04 0.15 -0.55 8.47 8.16 2jjbB1 GLN 38 HA -0.01 0.10 0.60 -0.75 4.36 4.29 2jjbB1 GLN 38 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 2jjbB1 GLN 38 HB3 -0.02 -0.02 -0.07 -0.04 2.02 1.87 2jjbB1 GLN 38 HG2 0.00 -0.07 0.00 -0.04 2.40 2.29 2jjbB1 GLN 38 HG3 -0.00 0.02 0.12 -0.04 2.39 2.49 2jjbB1 GLN 38 HE21 0.02 0.03 0.00 -0.04 6.97 6.98 2jjbB1 GLN 38 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2jjbB1 PRO 39 HA -0.06 0.16 0.49 -0.51 4.44 4.52 2jjbB1 PRO 39 HB2 -0.09 -0.15 0.00 -0.04 2.28 2.00 2jjbB1 PRO 39 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 2jjbB1 PRO 39 HG2 -0.03 -0.07 0.07 -0.04 2.03 1.97 2jjbB1 PRO 39 HG3 -0.01 0.09 0.09 -0.04 2.03 2.15 2jjbB1 PRO 39 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 2jjbB1 PRO 39 HD3 -0.03 0.29 0.15 -0.04 3.65 4.02 2jjbB1 PRO 40 HA -0.24 0.13 0.26 -0.51 4.44 4.08 2jjbB1 PRO 40 HB2 -1.34 -0.06 0.07 -0.04 2.28 0.91 2jjbB1 PRO 40 HB3 -0.40 0.16 0.13 -0.04 2.02 1.86 2jjbB1 PRO 40 HG2 -0.17 0.08 0.22 -0.04 2.03 2.13 2jjbB1 PRO 40 HG3 -0.11 0.21 0.19 -0.04 2.03 2.28 2jjbB1 PRO 40 HD2 -0.22 -0.01 0.23 -0.04 3.68 3.63 2jjbB1 PRO 40 HD3 -0.01 0.12 0.27 -0.04 3.65 4.00 2jjbB1 ASP 41 H -0.69 0.11 -0.19 -0.55 8.40 7.09 2jjbB1 ASP 41 HA -0.53 0.06 0.38 -0.75 4.63 3.78 2jjbB1 ASP 41 HB2 -0.11 0.03 -0.03 -0.04 2.71 2.56 2jjbB1 ASP 41 HB3 -0.69 -0.01 0.01 -0.04 2.70 1.97 2jjbB1 ILE 42 H -0.15 0.26 -0.30 -0.55 8.25 7.51 2jjbB1 ILE 42 HA -0.02 0.09 0.57 -0.75 4.18 4.08 2jjbB1 ILE 42 HB -0.03 0.09 0.06 -0.04 1.89 1.96 2jjbB1 ILE 42 HG12 -0.04 -0.10 -0.01 -0.04 1.49 1.30 2jjbB1 ILE 42 HG13 -0.00 0.05 0.02 -0.04 1.21 1.24 2jjbB1 ILE 42 HG23 0.01 0.01 -0.05 -0.04 0.93 0.85 2jjbB1 ILE 42 HD13 0.03 0.00 -0.10 -0.04 0.88 0.77 2jjbB1 LEU 43 H -0.08 0.55 -0.08 -0.55 8.37 8.21 2jjbB1 LEU 43 HA -0.00 0.03 0.36 -0.75 4.35 3.99 2jjbB1 LEU 43 HB2 -0.07 -0.01 0.04 -0.04 1.64 1.56 2jjbB1 LEU 43 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.50 2jjbB1 LEU 43 HG 0.02 0.20 -0.14 -0.04 1.64 1.68 2jjbB1 LEU 43 HD13 0.09 -0.00 0.01 -0.04 0.93 0.99 2jjbB1 LEU 43 HD23 0.13 -0.03 0.06 -0.04 0.89 1.00 2jjbB1 LEU 44 H -0.07 0.54 -0.23 -0.55 8.37 8.06 2jjbB1 LEU 44 HA 0.03 0.00 0.36 -0.75 4.35 3.99 2jjbB1 LEU 44 HB2 0.05 0.20 0.07 -0.04 1.64 1.91 2jjbB1 LEU 44 HB3 0.13 0.00 0.01 -0.04 1.64 1.74 2jjbB1 LEU 44 HG 0.19 0.00 -0.04 -0.04 1.64 1.75 2jjbB1 LEU 44 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 2jjbB1 LEU 44 HD23 0.18 -0.04 -0.10 -0.04 0.89 0.89 2jjbB1 GLY 45 H -0.01 0.28 -0.44 -0.55 8.43 7.72 2jjbB1 GLY 45 HA2 0.03 0.14 0.38 -0.51 4.01 4.05 2jjbB1 GLY 45 HA3 0.05 0.07 0.44 -0.51 4.01 4.05 2jjbB1 PRO 46 HA 0.09 -0.01 0.26 -0.51 4.44 4.26 2jjbB1 PRO 46 HB2 0.12 0.07 0.02 -0.04 2.28 2.45 2jjbB1 PRO 46 HB3 0.10 0.03 0.11 -0.04 2.02 2.22 2jjbB1 PRO 46 HG2 0.07 0.09 0.09 -0.04 2.03 2.24 2jjbB1 PRO 46 HG3 0.08 0.04 0.11 -0.04 2.03 2.21 2jjbB1 PRO 46 HD2 0.08 0.16 0.21 -0.04 3.68 4.09 2jjbB1 PRO 46 HD3 0.06 0.12 0.28 -0.04 3.65 4.07 2jjbB1 LEU 47 H 0.05 0.37 -0.29 -0.55 8.37 7.96 2jjbB1 LEU 47 HA -0.30 0.03 0.45 -0.75 4.35 3.78 2jjbB1 LEU 47 HB2 -0.40 0.01 0.06 -0.04 1.64 1.27 2jjbB1 LEU 47 HB3 -0.01 0.19 0.05 -0.04 1.64 1.83 2jjbB1 LEU 47 HG 0.01 -0.01 -0.39 -0.04 1.64 1.21 2jjbB1 LEU 47 HD13 -0.89 -0.02 -0.01 -0.04 0.93 -0.02 2jjbB1 LEU 47 HD23 0.34 0.01 -0.11 -0.04 0.89 1.09 2jjbB1 PHE 48 H 0.10 0.51 -0.25 -0.55 8.34 8.15 2jjbB1 PHE 48 HA 0.11 0.07 0.43 -0.75 4.62 4.48 2jjbB1 PHE 48 HB2 -0.16 0.08 -0.06 -0.04 3.15 2.97 2jjbB1 PHE 48 HB3 -0.34 0.07 0.00 -0.04 3.06 2.75 2jjbB1 PHE 48 HD2 -0.87 0.06 -0.17 -0.04 7.28 6.26 2jjbB1 PHE 48 HE2 -0.56 0.05 -0.16 -0.04 7.38 6.66 2jjbB1 PHE 48 HZ -0.20 0.13 0.01 -0.04 7.32 7.22 2jjbB1 ASN 49 H -0.07 0.22 -0.22 -0.55 8.53 7.91 2jjbB1 ASN 49 HA -0.45 -0.02 0.37 -0.75 4.76 3.91 2jjbB1 ASN 49 HB2 0.25 -0.02 0.05 -0.04 2.88 3.11 2jjbB1 ASN 49 HB3 0.10 0.17 0.12 -0.04 2.79 3.15 2jjbB1 ASN 49 HD21 0.17 0.00 -0.09 -0.04 7.03 7.07 2jjbB1 ASN 49 HD22 0.13 0.06 -0.11 -0.04 7.74 7.78 2jjbB1 ASP 50 H -0.05 0.58 -0.13 -0.55 8.40 8.25 2jjbB1 ASP 50 HA 0.00 0.03 0.45 -0.75 4.63 4.36 2jjbB1 ASP 50 HB2 -0.05 0.07 0.13 -0.04 2.71 2.82 2jjbB1 ASP 50 HB3 0.06 -0.02 -0.02 -0.04 2.70 2.67 2jjbB1 VAL 51 H -0.29 0.56 -0.15 -0.55 8.24 7.81 2jjbB1 VAL 51 HA -0.32 0.02 0.34 -0.75 4.13 3.42 2jjbB1 VAL 51 HB -0.82 0.11 0.12 -0.04 2.12 1.49 2jjbB1 VAL 51 HG13 -1.21 -0.02 -0.14 -0.04 0.97 -0.44 2jjbB1 VAL 51 HG23 -0.59 0.03 -0.00 -0.04 0.95 0.35 2jjbB1 GLN 52 H -0.47 0.55 -0.14 -0.55 8.47 7.87 2jjbB1 GLN 52 HA -0.19 0.01 0.52 -0.75 4.36 3.95 2jjbB1 GLN 52 HB2 -0.45 0.11 0.12 -0.04 2.15 1.89 2jjbB1 GLN 52 HB3 0.01 -0.17 0.01 -0.04 2.02 1.83 2jjbB1 GLN 52 HG2 -1.36 0.19 0.04 -0.04 2.40 1.23 2jjbB1 GLN 52 HG3 -1.21 -0.06 0.00 -0.04 2.39 1.08 2jjbB1 GLN 52 HE21 0.04 0.47 0.23 -0.04 6.97 7.68 2jjbB1 GLN 52 HE22 0.03 0.16 0.15 -0.04 7.69 7.99 2jjbB1 ASN 53 H -0.05 0.61 -0.11 -0.55 8.53 8.44 2jjbB1 ASN 53 HA 0.07 -0.03 0.38 -0.75 4.76 4.43 2jjbB1 ASN 53 HB2 0.04 0.10 0.14 -0.04 2.88 3.12 2jjbB1 ASN 53 HB3 0.05 -0.02 0.04 -0.04 2.79 2.82 2jjbB1 ASN 53 HD21 0.24 -0.09 -0.04 -0.04 7.03 7.10 2jjbB1 ASN 53 HD22 0.12 -0.00 -0.07 -0.04 7.74 7.75 2jjbB1 ALA 54 H -0.09 0.40 -0.35 -0.55 8.40 7.81 2jjbB1 ALA 54 HA -0.05 0.05 0.39 -0.75 4.34 3.97 2jjbB1 ALA 54 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.30 2jjbB1 LYS 55 H -0.08 0.38 -0.61 -0.55 8.42 7.55 2jjbB1 LYS 55 HA -0.06 0.01 0.32 -0.75 4.32 3.83 2jjbB1 LYS 55 HB2 -0.04 0.10 -0.06 -0.04 1.87 1.82 2jjbB1 LYS 55 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.76 2jjbB1 LYS 55 HG2 0.01 -0.08 0.03 -0.04 1.46 1.39 2jjbB1 LYS 55 HG3 -0.00 0.18 -0.14 -0.04 1.46 1.46 2jjbB1 LYS 55 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 2jjbB1 LYS 55 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.60 2jjbB1 LYS 55 HE2 0.03 -0.10 -0.02 -0.04 2.99 2.86 2jjbB1 LYS 55 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 2jjbB1 LEU 56 H -0.31 0.22 -0.17 -0.55 8.37 7.56 2jjbB1 LEU 56 HA -0.35 0.10 0.42 -0.75 4.35 3.76 2jjbB1 LEU 56 HB2 -1.14 -0.03 0.00 -0.04 1.64 0.43 2jjbB1 LEU 56 HB3 -0.93 -0.02 0.01 -0.04 1.64 0.66 2jjbB1 LEU 56 HG -0.36 0.08 -0.00 -0.04 1.64 1.32 2jjbB1 LEU 56 HD13 -0.35 -0.03 -0.10 -0.04 0.93 0.41 2jjbB1 LEU 56 HD23 -0.23 0.02 -0.06 -0.04 0.89 0.58 2jjbB1 PHE 57 H -0.22 0.09 -0.25 -0.55 8.34 7.41 2jjbB1 PHE 57 HA -0.02 0.23 0.78 -0.75 4.62 4.86 2jjbB1 PHE 57 HB2 -0.02 -0.01 -0.01 -0.04 3.15 3.08 2jjbB1 PHE 57 HB3 -0.00 -0.00 0.07 -0.04 3.06 3.08 2jjbB1 PHE 57 HD2 -0.05 0.00 -0.06 -0.04 7.28 7.14 2jjbB1 PHE 57 HE2 -0.17 0.02 -0.09 -0.04 7.38 7.10 2jjbB1 PHE 57 HZ -0.06 0.03 -0.12 -0.04 7.32 7.14 2jjbB1 PRO 58 HA 0.04 0.17 0.34 -0.51 4.44 4.48 2jjbB1 PRO 58 HB2 0.04 0.00 0.05 -0.04 2.28 2.34 2jjbB1 PRO 58 HB3 0.03 0.08 0.06 -0.04 2.02 2.16 2jjbB1 PRO 58 HG2 0.06 -0.02 0.03 -0.04 2.03 2.06 2jjbB1 PRO 58 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 2jjbB1 PRO 58 HD2 0.17 0.06 0.20 -0.04 3.68 4.07 2jjbB1 PRO 58 HD3 0.09 0.24 0.16 -0.04 3.65 4.10 2jjbB1 ASP 59 H 0.11 0.14 -0.19 -0.55 8.40 7.91 2jjbB1 ASP 59 HA 0.06 0.19 0.89 -0.75 4.63 5.02 2jjbB1 ASP 59 HB2 0.03 0.11 0.03 -0.04 2.71 2.84 2jjbB1 ASP 59 HB3 0.04 -0.03 0.11 -0.04 2.70 2.77 2jjbB1 GLN 60 H 0.09 0.23 0.12 -0.55 8.47 8.35 2jjbB1 GLN 60 HA 0.09 0.13 0.45 -0.75 4.36 4.28 2jjbB1 GLN 60 HB2 0.12 0.18 -0.00 -0.04 2.15 2.40 2jjbB1 GLN 60 HB3 0.14 -0.06 -0.05 -0.04 2.02 2.00 2jjbB1 GLN 60 HG2 0.10 0.13 0.02 -0.04 2.40 2.60 2jjbB1 GLN 60 HG3 0.13 -0.15 -0.05 -0.04 2.39 2.28 2jjbB1 GLN 60 HE21 0.04 0.40 0.12 -0.04 6.97 7.49 2jjbB1 GLN 60 HE22 0.06 0.09 -0.03 -0.04 7.69 7.77 2jjbB1 LYS 61 H 0.06 0.06 -0.26 -0.55 8.42 7.72 2jjbB1 LYS 61 HA -0.02 0.03 0.44 -0.75 4.32 4.02 2jjbB1 LYS 61 HB2 0.07 0.05 0.12 -0.04 1.87 2.06 2jjbB1 LYS 61 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 2jjbB1 LYS 61 HG2 0.09 0.05 0.01 -0.04 1.46 1.56 2jjbB1 LYS 61 HG3 0.05 -0.08 0.05 -0.04 1.46 1.43 2jjbB1 LYS 61 HD2 0.20 -0.05 -0.02 -0.04 1.69 1.79 2jjbB1 LYS 61 HD3 0.05 0.09 0.00 -0.04 1.68 1.78 2jjbB1 LYS 61 HE2 0.44 -0.07 -0.05 -0.04 2.99 3.28 2jjbB1 LYS 61 HE3 0.55 -0.05 -0.03 -0.04 2.99 3.42 2jjbB1 THR 62 H 0.03 0.28 -0.45 -0.55 8.28 7.59 2jjbB1 THR 62 HA -0.07 0.11 0.34 -0.75 4.39 4.02 2jjbB1 THR 62 HB -0.08 0.07 0.10 -0.04 4.32 4.37 2jjbB1 THR 62 HG23 -0.47 0.02 -0.09 -0.04 1.22 0.64 2jjbB1 PHE 63 H 0.10 0.18 -0.11 -0.55 8.34 7.96 2jjbB1 PHE 63 HA -0.23 0.13 0.39 -0.75 4.62 4.16 2jjbB1 PHE 63 HB2 0.06 -0.01 0.01 -0.04 3.15 3.18 2jjbB1 PHE 63 HB3 -0.18 0.02 -0.03 -0.04 3.06 2.83 2jjbB1 PHE 63 HD2 -0.42 0.01 -0.07 -0.04 7.28 6.76 2jjbB1 PHE 63 HE2 -0.76 0.00 -0.09 -0.04 7.38 6.49 2jjbB1 PHE 63 HZ -1.02 -0.00 -0.11 -0.04 7.32 6.15 2jjbB1 ALA 64 H 0.06 0.23 -0.31 -0.55 8.40 7.83 2jjbB1 ALA 64 HA 0.05 0.00 0.54 -0.75 4.34 4.18 2jjbB1 ALA 64 HB3 -0.25 0.02 -0.05 -0.04 1.41 1.09 2jjbB1 ASP 65 H -0.02 0.40 -0.36 -0.55 8.40 7.87 2jjbB1 ASP 65 HA 0.07 0.03 0.76 -0.75 4.63 4.74 2jjbB1 ASP 65 HB2 0.01 0.12 0.15 -0.04 2.71 2.94 2jjbB1 ASP 65 HB3 0.04 -0.05 0.18 -0.04 2.70 2.82 2jjbB1 ALA 66 H -0.18 0.23 -0.43 -0.55 8.40 7.48 2jjbB1 ALA 66 HA -0.02 0.13 0.52 -0.75 4.34 4.21 2jjbB1 ALA 66 HB3 -0.22 -0.02 0.00 -0.04 1.41 1.12 2jjbB1 VAL 67 H 0.08 0.72 0.32 -0.55 8.24 8.81 2jjbB1 VAL 67 HA 0.10 0.17 0.86 -0.75 4.13 4.51 2jjbB1 VAL 67 HB 0.07 -0.08 0.18 -0.04 2.12 2.25 2jjbB1 VAL 67 HG13 0.09 0.03 -0.08 -0.04 0.97 0.97 2jjbB1 VAL 67 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 2jjbB1 PRO 68 HA -0.45 0.13 0.63 -0.51 4.44 4.25 2jjbB1 PRO 68 HB2 -0.16 0.07 0.11 -0.04 2.28 2.26 2jjbB1 PRO 68 HB3 -0.30 -0.06 0.13 -0.04 2.02 1.75 2jjbB1 PRO 68 HG2 0.08 0.03 0.12 -0.04 2.03 2.23 2jjbB1 PRO 68 HG3 0.20 -0.01 0.05 -0.04 2.03 2.23 2jjbB1 PRO 68 HD2 0.20 -0.02 -0.03 -0.04 3.68 3.80 2jjbB1 PRO 68 HD3 0.13 0.36 0.24 -0.04 3.65 4.33 2jjbB1 ASN 69 H -0.39 0.87 0.42 -0.55 8.53 8.89 2jjbB1 ASN 69 HA -0.02 0.05 0.45 -0.75 4.76 4.49 2jjbB1 ASN 69 HB2 -0.22 0.04 0.02 -0.04 2.88 2.68 2jjbB1 ASN 69 HB3 -0.09 -0.07 -0.01 -0.04 2.79 2.58 2jjbB1 ASN 69 HD21 -0.04 0.05 -0.35 -0.04 7.03 6.66 2jjbB1 ASN 69 HD22 -0.12 0.40 -0.03 -0.04 7.74 7.95 2jjbB1 SER 70 H -0.31 0.13 -0.07 -0.55 8.46 7.67 2jjbB1 SER 70 HA -0.06 0.17 0.43 -0.75 4.49 4.28 2jjbB1 SER 70 HB2 -0.16 -0.16 0.17 -0.04 3.95 3.77 2jjbB1 SER 70 HB3 -0.11 0.12 -0.01 -0.04 3.93 3.89 2jjbB1 ASP 71 H -0.41 0.13 0.11 -0.55 8.40 7.68 2jjbB1 ASP 71 HA -2.29 0.21 0.41 -0.75 4.63 2.20 2jjbB1 ASP 71 HB2 -0.22 0.11 0.15 -0.04 2.71 2.70 2jjbB1 ASP 71 HB3 -0.25 -0.09 0.20 -0.04 2.70 2.51 2jjbB1 PRO 72 HA -0.26 0.05 0.37 -0.51 4.44 4.09 2jjbB1 PRO 72 HB2 -0.20 0.08 0.06 -0.04 2.28 2.18 2jjbB1 PRO 72 HB3 -0.12 0.00 -0.08 -0.04 2.02 1.78 2jjbB1 PRO 72 HG2 -0.35 0.10 0.11 -0.04 2.03 1.84 2jjbB1 PRO 72 HG3 -0.35 0.11 0.13 -0.04 2.03 1.87 2jjbB1 PRO 72 HD2 -1.76 0.08 0.24 -0.04 3.68 2.19 2jjbB1 PRO 72 HD3 -1.99 0.39 0.32 -0.04 3.65 2.33 2jjbB1 LEU 73 H -0.20 0.13 -0.20 -0.55 8.37 7.55 2jjbB1 LEU 73 HA -0.03 0.00 0.49 -0.75 4.35 4.05 2jjbB1 LEU 73 HB2 -0.03 0.08 0.11 -0.04 1.64 1.76 2jjbB1 LEU 73 HB3 -0.05 0.00 0.07 -0.04 1.64 1.62 2jjbB1 LEU 73 HG -0.00 -0.00 0.04 -0.04 1.64 1.64 2jjbB1 LEU 73 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 2jjbB1 LEU 73 HD23 -0.01 0.00 -0.23 -0.04 0.89 0.62 2jjbB1 MET 74 H -0.14 0.24 -0.16 -0.55 8.47 7.86 2jjbB1 MET 74 HA -0.02 0.07 0.54 -0.75 4.52 4.35 2jjbB1 MET 74 HB2 -0.13 0.14 0.11 -0.04 2.15 2.23 2jjbB1 MET 74 HB3 -0.05 0.02 0.02 -0.04 2.03 1.98 2jjbB1 MET 74 HG2 -0.07 -0.13 0.03 -0.04 2.63 2.43 2jjbB1 MET 74 HG3 -0.07 0.01 0.06 -0.04 2.56 2.52 2jjbB1 MET 74 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.95 2jjbB1 ILE 75 H -0.14 0.47 -0.06 -0.55 8.25 7.97 2jjbB1 ILE 75 HA 0.06 0.04 0.49 -0.75 4.18 4.01 2jjbB1 ILE 75 HB -0.07 0.07 0.11 -0.04 1.89 1.96 2jjbB1 ILE 75 HG12 -0.27 0.01 -0.01 -0.04 1.49 1.17 2jjbB1 ILE 75 HG13 -0.27 0.01 -0.22 -0.04 1.21 0.69 2jjbB1 ILE 75 HG23 0.15 0.00 -0.10 -0.04 0.93 0.94 2jjbB1 ILE 75 HD13 -0.60 -0.03 -0.03 -0.04 0.88 0.18 2jjbB1 LEU 76 H 0.04 0.63 -0.18 -0.55 8.37 8.30 2jjbB1 LEU 76 HA 0.17 -0.01 0.34 -0.75 4.35 4.10 2jjbB1 LEU 76 HB2 0.05 0.17 0.16 -0.04 1.64 1.97 2jjbB1 LEU 76 HB3 0.05 0.06 0.05 -0.04 1.64 1.76 2jjbB1 LEU 76 HG 0.07 0.28 -0.01 -0.04 1.64 1.93 2jjbB1 LEU 76 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.88 2jjbB1 LEU 76 HD23 0.16 -0.05 0.05 -0.04 0.89 1.01 2jjbB1 ALA 77 H 0.04 0.41 -0.10 -0.55 8.40 8.21 2jjbB1 ALA 77 HA 0.02 0.02 0.54 -0.75 4.34 4.17 2jjbB1 ALA 77 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2jjbB1 ASP 78 H 0.10 0.60 -0.15 -0.55 8.40 8.40 2jjbB1 ASP 78 HA 0.09 0.00 0.45 -0.75 4.63 4.42 2jjbB1 ASP 78 HB2 0.11 0.06 0.12 -0.04 2.71 2.97 2jjbB1 ASP 78 HB3 0.33 0.14 0.20 -0.04 2.70 3.32 2jjbB1 TYR 79 H 0.28 0.72 0.01 -0.55 8.29 8.75 2jjbB1 TYR 79 HA -0.63 -0.02 0.40 -0.75 4.56 3.56 2jjbB1 TYR 79 HB2 -0.26 0.03 0.08 -0.04 3.06 2.86 2jjbB1 TYR 79 HB3 -0.10 0.14 0.18 -0.04 2.98 3.16 2jjbB1 TYR 79 HD2 -0.49 0.01 -0.03 -0.04 7.15 6.60 2jjbB1 TYR 79 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.68 2jjbB1 ARG 80 H -0.03 0.57 -0.18 -0.55 8.46 8.27 2jjbB1 ARG 80 HA -0.38 -0.02 0.40 -0.75 4.34 3.60 2jjbB1 ARG 80 HB2 -0.05 0.12 0.15 -0.04 1.90 2.08 2jjbB1 ARG 80 HB3 -0.10 -0.05 0.05 -0.04 1.80 1.66 2jjbB1 ARG 80 HG2 0.02 0.19 0.06 -0.04 1.67 1.90 2jjbB1 ARG 80 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.58 2jjbB1 ARG 80 HD2 -0.19 -0.01 0.02 -0.04 3.22 3.00 2jjbB1 ARG 80 HD3 -0.11 -0.04 -0.08 -0.04 3.22 2.95 2jjbB1 MET 81 H -0.08 0.40 -0.28 -0.55 8.47 7.97 2jjbB1 MET 81 HA -0.09 0.04 0.61 -0.75 4.52 4.33 2jjbB1 MET 81 HB2 -0.02 -0.02 0.11 -0.04 2.15 2.18 2jjbB1 MET 81 HB3 -0.00 0.09 0.23 -0.04 2.03 2.30 2jjbB1 MET 81 HG2 -0.02 -0.03 -0.03 -0.04 2.63 2.50 2jjbB1 MET 81 HG3 -0.01 -0.05 0.01 -0.04 2.56 2.48 2jjbB1 MET 81 HE3 0.03 -0.00 -0.26 -0.04 2.10 1.83 2jjbB1 GLN 82 H -0.13 0.74 0.06 -0.55 8.47 8.59 2jjbB1 GLN 82 HA -0.03 0.03 0.39 -0.75 4.36 4.01 2jjbB1 GLN 82 HB2 -0.05 0.05 0.04 -0.04 2.15 2.16 2jjbB1 GLN 82 HB3 0.29 -0.07 0.03 -0.04 2.02 2.23 2jjbB1 GLN 82 HG2 0.13 -0.04 -0.02 -0.04 2.40 2.44 2jjbB1 GLN 82 HG3 0.17 0.15 0.02 -0.04 2.39 2.69 2jjbB1 GLN 82 HE21 0.28 -0.01 -0.05 -0.04 6.97 7.15 2jjbB1 GLN 82 HE22 0.31 -0.02 -0.06 -0.04 7.69 7.88 2jjbB1 GLN 83 H -0.51 0.27 -0.52 -0.55 8.47 7.16 2jjbB1 GLN 83 HA -1.72 -0.04 0.12 -0.75 4.36 1.96 2jjbB1 GLN 83 HB2 -0.72 0.21 0.18 -0.04 2.15 1.77 2jjbB1 GLN 83 HB3 -0.50 -0.03 0.02 -0.04 2.02 1.46 2jjbB1 GLN 83 HG2 -0.82 -0.05 -0.04 -0.04 2.40 1.45 2jjbB1 GLN 83 HG3 -1.86 -0.01 -0.05 -0.04 2.39 0.43 2jjbB1 GLN 83 HE21 -0.18 -0.03 -0.06 -0.04 6.97 6.66 2jjbB1 GLN 83 HE22 -0.26 -0.02 -0.06 -0.04 7.69 7.30 2jjbB1 ASN 84 H -0.26 0.21 -0.06 -0.55 8.53 7.87 2jjbB1 GLN 85 H -0.12 0.18 -0.56 -0.55 8.47 7.43 2jjbB1 GLN 85 HA -0.02 -0.01 0.32 -0.75 4.36 3.90 2jjbB1 GLN 85 HB2 0.02 0.25 0.00 -0.04 2.15 2.39 2jjbB1 GLN 85 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 2jjbB1 GLN 85 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.31 2jjbB1 GLN 85 HG3 -0.04 0.05 0.00 -0.04 2.39 2.35 2jjbB1 GLN 85 HE21 0.06 -0.07 -0.02 -0.04 6.97 6.90 2jjbB1 GLN 85 HE22 0.07 0.09 -0.00 -0.04 7.69 7.81 2jjbB1 SER 86 H 0.02 0.07 0.15 -0.55 8.46 8.15 2jjbB1 SER 86 HA 0.03 0.04 0.55 -0.75 4.49 4.36 2jjbB1 SER 86 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 2jjbB1 SER 86 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 2jjbB1 GLY 87 H 0.05 0.14 0.21 -0.55 8.43 8.28 2jjbB1 GLY 87 HA2 0.03 0.01 0.28 -0.51 4.01 3.82 2jjbB1 GLY 87 HA3 0.03 0.02 0.20 -0.51 4.01 3.75 2jjbB1 PHE 88 H 0.18 0.32 -0.29 -0.55 8.34 8.00 2jjbB1 PHE 88 HA 0.05 0.02 0.55 -0.75 4.62 4.49 2jjbB1 PHE 88 HB2 -0.02 0.26 0.04 -0.04 3.15 3.39 2jjbB1 PHE 88 HB3 -0.02 0.03 0.10 -0.04 3.06 3.13 2jjbB1 PHE 88 HD2 0.01 0.02 -0.12 -0.04 7.28 7.15 2jjbB1 PHE 88 HE2 0.01 -0.05 -0.11 -0.04 7.38 7.19 2jjbB1 PHE 88 HZ -0.03 -0.04 -0.10 -0.04 7.32 7.11 2jjbB1 ASP 89 H -0.47 0.20 0.13 -0.55 8.40 7.71 2jjbB1 ASP 89 HA -0.23 0.20 0.91 -0.75 4.63 4.76 2jjbB1 ASP 89 HB2 -0.09 0.17 -0.06 -0.04 2.71 2.69 2jjbB1 ASP 89 HB3 -0.08 -0.03 0.17 -0.04 2.70 2.73 2jjbB1 LEU 90 H -0.24 0.27 0.08 -0.55 8.37 7.93 2jjbB1 LEU 90 HA -0.30 0.09 0.26 -0.75 4.35 3.65 2jjbB1 LEU 90 HB2 0.10 0.08 0.06 -0.04 1.64 1.83 2jjbB1 LEU 90 HB3 -0.07 0.01 0.09 -0.04 1.64 1.63 2jjbB1 LEU 90 HG -0.10 -0.02 -0.21 -0.04 1.64 1.27 2jjbB1 LEU 90 HD13 0.14 -0.00 -0.03 -0.04 0.93 1.00 2jjbB1 LEU 90 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.66 2jjbB1 ARG 91 H -0.11 0.12 -0.10 -0.55 8.46 7.82 2jjbB1 ARG 91 HA -0.10 0.09 0.39 -0.75 4.34 3.96 2jjbB1 ARG 91 HB2 -0.13 0.05 0.09 -0.04 1.90 1.87 2jjbB1 ARG 91 HB3 -0.06 -0.01 0.05 -0.04 1.80 1.74 2jjbB1 ARG 91 HG2 -0.00 0.00 -0.20 -0.04 1.67 1.43 2jjbB1 ARG 91 HG3 -0.09 0.01 0.04 -0.04 1.67 1.59 2jjbB1 ARG 91 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.10 2jjbB1 ARG 91 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 2jjbB1 HIS 92 H 0.03 0.11 -0.29 -0.55 8.41 7.71 2jjbB1 HIS 92 HA -0.01 0.08 0.45 -0.75 4.63 4.40 2jjbB1 HIS 92 HB2 -0.04 -0.01 0.08 -0.04 3.26 3.25 2jjbB1 HIS 92 HB3 -0.08 0.08 0.14 -0.04 3.20 3.30 2jjbB1 HIS 92 HD2 0.02 0.01 -0.06 -0.04 6.97 6.89 2jjbB1 HIS 92 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2jjbB1 PHE 93 H 0.04 0.48 -0.06 -0.55 8.34 8.25 2jjbB1 PHE 93 HA -0.12 0.03 0.43 -0.75 4.62 4.21 2jjbB1 PHE 93 HB2 -0.01 0.01 0.06 -0.04 3.15 3.16 2jjbB1 PHE 93 HB3 0.04 0.08 0.10 -0.04 3.06 3.24 2jjbB1 PHE 93 HD2 0.25 0.03 -0.19 -0.04 7.28 7.32 2jjbB1 PHE 93 HE2 0.18 -0.02 -0.14 -0.04 7.38 7.36 2jjbB1 PHE 93 HZ 0.15 0.13 0.04 -0.04 7.32 7.60 2jjbB1 VAL 94 H 0.15 0.58 -0.15 -0.55 8.24 8.27 2jjbB1 VAL 94 HA 0.42 0.00 0.51 -0.75 4.13 4.31 2jjbB1 VAL 94 HB 0.03 0.07 0.14 -0.04 2.12 2.32 2jjbB1 VAL 94 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.93 2jjbB1 VAL 94 HG23 -0.16 0.00 -0.02 -0.04 0.95 0.74 2jjbB1 ASN 95 H 0.04 0.57 -0.05 -0.55 8.53 8.55 2jjbB1 ASN 95 HA 0.11 0.03 0.33 -0.75 4.76 4.48 2jjbB1 ASN 95 HB2 0.02 0.04 0.20 -0.04 2.88 3.09 2jjbB1 ASN 95 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 2jjbB1 ASN 95 HD21 0.06 -0.06 -0.04 -0.04 7.03 6.96 2jjbB1 ASN 95 HD22 0.09 -0.05 -0.03 -0.04 7.74 7.71 2jjbB1 VAL 96 H -0.19 0.38 -0.38 -0.55 8.24 7.50 2jjbB1 VAL 96 HA -0.12 0.05 0.49 -0.75 4.13 3.80 2jjbB1 VAL 96 HB -0.41 0.06 0.14 -0.04 2.12 1.87 2jjbB1 VAL 96 HG13 -0.20 -0.03 -0.11 -0.04 0.97 0.59 2jjbB1 VAL 96 HG23 -0.41 0.00 -0.00 -0.04 0.95 0.50 2jjbB1 ASN 97 H -0.21 0.43 -0.06 -0.55 8.53 8.14 2jjbB1 ASN 97 HA -0.35 0.09 0.53 -0.75 4.76 4.27 2jjbB1 ASN 97 HB2 -0.49 0.16 0.14 -0.04 2.88 2.65 2jjbB1 ASN 97 HB3 -0.75 -0.16 0.13 -0.04 2.79 1.97 2jjbB1 ASN 97 HD21 -1.00 -0.08 -0.01 -0.04 7.03 5.90 2jjbB1 ASN 97 HD22 -1.46 0.49 0.15 -0.04 7.74 6.88 2jjbB1 PHE 98 H 0.08 0.51 -0.21 -0.55 8.34 8.17 2jjbB1 PHE 98 HA -0.00 0.18 0.98 -0.75 4.62 5.03 2jjbB1 PHE 98 HB2 0.16 0.04 -0.12 -0.04 3.15 3.19 2jjbB1 PHE 98 HB3 0.07 -0.01 -0.23 -0.04 3.06 2.85 2jjbB1 PHE 98 HD2 0.03 0.12 -0.22 -0.04 7.28 7.17 2jjbB1 PHE 98 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.32 2jjbB1 PHE 98 HZ 0.17 -0.07 -0.09 -0.04 7.32 7.28 2jjbB1 THR 99 H 0.12 0.72 0.26 -0.55 8.28 8.82 2jjbB1 THR 99 HA 0.06 0.13 0.84 -0.75 4.39 4.66 2jjbB1 THR 99 HB 0.05 -0.06 0.20 -0.04 4.32 4.48 2jjbB1 THR 99 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 2jjbB1 LEU 100 H 0.04 0.15 0.10 -0.55 8.37 8.11 2jjbB1 LEU 100 HA -0.03 0.11 0.59 -0.75 4.35 4.27 2jjbB1 LEU 100 HB2 -0.03 0.01 0.02 -0.04 1.64 1.60 2jjbB1 LEU 100 HB3 -0.18 0.02 0.05 -0.04 1.64 1.49 2jjbB1 LEU 100 HG 0.08 0.07 -0.14 -0.04 1.64 1.61 2jjbB1 LEU 100 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.86 2jjbB1 LEU 100 HD23 -0.05 -0.02 -0.22 -0.04 0.89 0.56 2jjbB1 PRO 101 HA -0.00 0.08 0.54 -0.51 4.44 4.55 2jjbB1 PRO 101 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 2jjbB1 PRO 101 HB3 -0.00 0.07 0.11 -0.04 2.02 2.15 2jjbB1 PRO 101 HG2 -0.08 -0.07 0.03 -0.04 2.03 1.87 2jjbB1 PRO 101 HG3 -0.04 0.05 0.06 -0.04 2.03 2.05 2jjbB1 PRO 101 HD2 -0.16 -0.01 0.12 -0.04 3.68 3.59 2jjbB1 PRO 101 HD3 -0.06 0.25 -0.07 -0.04 3.65 3.72 2jjbB1 LYS 102 H 0.00 0.18 0.06 -0.55 8.42 8.11 2jjbB1 LYS 102 HA -0.00 0.22 0.58 -0.75 4.32 4.36 2jjbB1 LYS 102 HB2 0.00 0.08 -0.15 -0.04 1.87 1.76 2jjbB1 LYS 102 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 2jjbB1 LYS 102 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2jjbB1 LYS 102 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 2jjbB1 LYS 102 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 2jjbB1 LYS 102 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 2jjbB1 LYS 102 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2jjbB1 LYS 102 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2jjbB1 GLU 111 HA 0.01 0.02 0.21 -0.75 4.29 3.78 2jjbB1 GLY 112 H 0.02 0.09 0.01 -0.55 8.43 8.00 2jjbB1 GLY 112 HA2 0.01 0.27 0.83 -0.51 4.01 4.60 2jjbB1 GLY 112 HA3 0.01 -0.04 0.36 -0.51 4.01 3.83 2jjbB1 GLN 113 H 0.07 0.21 -0.34 -0.55 8.47 7.86 2jjbB1 GLN 113 HA 0.05 -0.06 0.37 -0.75 4.36 3.97 2jjbB1 GLN 113 HB2 0.17 0.08 -0.05 -0.04 2.15 2.30 2jjbB1 GLN 113 HB3 0.08 -0.10 -0.10 -0.04 2.02 1.86 2jjbB1 GLN 113 HG2 0.04 -0.06 -0.05 -0.04 2.40 2.29 2jjbB1 GLN 113 HG3 0.06 0.07 -0.03 -0.04 2.39 2.44 2jjbB1 GLN 113 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 2jjbB1 GLN 113 HE22 0.01 -0.05 -0.07 -0.04 7.69 7.53 2jjbB1 SER 114 H 0.04 0.00 0.14 -0.55 8.46 8.10 2jjbB1 SER 114 HA 0.10 0.20 0.52 -0.75 4.49 4.56 2jjbB1 SER 114 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.90 2jjbB1 SER 114 HB3 0.02 0.09 0.08 -0.04 3.93 4.08 2jjbB1 LEU 115 H -0.07 0.18 0.19 -0.55 8.37 8.12 2jjbB1 LEU 115 HA -1.00 0.11 0.40 -0.75 4.35 3.11 2jjbB1 LEU 115 HB2 -0.29 0.02 0.17 -0.04 1.64 1.51 2jjbB1 LEU 115 HB3 -0.18 0.13 0.27 -0.04 1.64 1.82 2jjbB1 LEU 115 HG -0.24 -0.01 -0.22 -0.04 1.64 1.13 2jjbB1 LEU 115 HD13 -0.44 0.00 -0.04 -0.04 0.93 0.40 2jjbB1 LEU 115 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 2jjbB1 ARG 116 H -0.11 0.58 0.08 -0.55 8.46 8.46 2jjbB1 ARG 116 HA -0.11 0.05 0.39 -0.75 4.34 3.91 2jjbB1 ARG 116 HB2 -0.07 0.08 0.13 -0.04 1.90 2.01 2jjbB1 ARG 116 HB3 -0.04 -0.09 0.15 -0.04 1.80 1.78 2jjbB1 ARG 116 HG2 -0.02 -0.04 -0.17 -0.04 1.67 1.40 2jjbB1 ARG 116 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 2jjbB1 ARG 116 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.04 2jjbB1 ARG 116 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.15 2jjbB1 GLU 117 H -0.04 0.04 -0.21 -0.55 8.60 7.85 2jjbB1 GLU 117 HA -0.03 0.07 0.41 -0.75 4.29 3.99 2jjbB1 GLU 117 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 2jjbB1 GLU 117 HB3 0.01 0.06 -0.00 -0.04 1.99 2.02 2jjbB1 GLU 117 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 2jjbB1 GLU 117 HG3 -0.00 -0.07 0.04 -0.04 2.34 2.27 2jjbB1 HIS 118 H -0.00 0.58 -0.33 -0.55 8.41 8.12 2jjbB1 HIS 118 HA -0.06 0.03 0.35 -0.75 4.63 4.19 2jjbB1 HIS 118 HB2 0.03 0.10 -0.03 -0.04 3.26 3.32 2jjbB1 HIS 118 HB3 -0.35 0.10 0.10 -0.04 3.20 3.01 2jjbB1 HIS 118 HD2 -0.14 -0.07 -0.17 -0.04 6.97 6.55 2jjbB1 HIS 118 HE1 0.04 0.03 0.05 -0.04 7.75 7.83 2jjbB1 ILE 119 H -0.17 0.57 -0.11 -0.55 8.25 7.99 2jjbB1 ILE 119 HA -0.47 -0.01 0.33 -0.75 4.18 3.27 2jjbB1 ILE 119 HB -0.21 0.13 0.19 -0.04 1.89 1.96 2jjbB1 ILE 119 HG12 -0.21 -0.13 0.03 -0.04 1.49 1.15 2jjbB1 ILE 119 HG13 -0.18 0.09 0.05 -0.04 1.21 1.13 2jjbB1 ILE 119 HG23 -0.44 -0.01 -0.18 -0.04 0.93 0.26 2jjbB1 ILE 119 HD13 -0.14 -0.00 -0.09 -0.04 0.88 0.60 2jjbB1 ASP 120 H -0.19 0.68 -0.03 -0.55 8.40 8.31 2jjbB1 ASP 120 HA -0.26 -0.03 0.31 -0.75 4.63 3.90 2jjbB1 ASP 120 HB2 -0.00 0.04 0.10 -0.04 2.71 2.81 2jjbB1 ASP 120 HB3 0.15 -0.02 0.06 -0.04 2.70 2.85 2jjbB1 GLY 121 H -0.20 0.59 -0.33 -0.55 8.43 7.94 2jjbB1 GLY 121 HA2 -0.05 0.02 0.49 -0.51 4.01 3.96 2jjbB1 GLY 121 HA3 -0.11 0.07 0.32 -0.51 4.01 3.78 2jjbB1 LEU 122 H -0.46 0.49 -0.26 -0.55 8.37 7.59 2jjbB1 LEU 122 HA -0.22 0.00 0.44 -0.75 4.35 3.81 2jjbB1 LEU 122 HB2 -0.60 0.00 0.16 -0.04 1.64 1.16 2jjbB1 LEU 122 HB3 -0.35 0.00 -0.01 -0.04 1.64 1.23 2jjbB1 LEU 122 HG -0.73 0.17 0.03 -0.04 1.64 1.07 2jjbB1 LEU 122 HD13 -0.35 -0.03 -0.02 -0.04 0.93 0.49 2jjbB1 LEU 122 HD23 -0.19 0.01 0.05 -0.04 0.89 0.71 2jjbB1 TRP 123 H -0.43 0.36 -0.26 -0.55 7.97 7.10 2jjbB1 TRP 123 HA -0.15 -0.02 0.32 -0.75 4.62 4.02 2jjbB1 TRP 123 HB2 -0.32 0.14 0.06 -0.04 3.23 3.07 2jjbB1 TRP 123 HB3 -0.31 -0.10 -0.04 -0.04 3.23 2.74 2jjbB1 TRP 123 HD1 -0.26 0.16 0.08 -0.04 7.22 7.15 2jjbB1 TRP 123 HE1 -0.05 0.03 -0.13 -0.04 10.20 10.01 2jjbB1 TRP 123 HE3 -0.13 -0.02 -0.07 -0.04 7.59 7.33 2jjbB1 TRP 123 HZ2 -0.10 0.03 -0.30 -0.04 7.44 7.03 2jjbB1 TRP 123 HZ3 -0.08 -0.06 -0.08 -0.04 7.13 6.86 2jjbB1 TRP 123 HH2 -0.08 -0.07 -0.09 -0.04 7.19 6.91 2jjbB1 PRO 124 HA 0.01 0.03 0.35 -0.51 4.44 4.31 2jjbB1 PRO 124 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.25 2jjbB1 PRO 124 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 2jjbB1 PRO 124 HG2 -0.01 0.17 0.07 -0.04 2.03 2.22 2jjbB1 PRO 124 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 2jjbB1 PRO 124 HD2 0.01 0.19 -0.24 -0.04 3.68 3.60 2jjbB1 PRO 124 HD3 0.07 0.07 0.03 -0.04 3.65 3.78 2jjbB1 VAL 125 H -0.04 0.19 -0.35 -0.55 8.24 7.49 2jjbB1 VAL 125 HA -0.03 0.06 0.45 -0.75 4.13 3.85 2jjbB1 VAL 125 HB -0.08 0.11 0.16 -0.04 2.12 2.27 2jjbB1 VAL 125 HG13 -0.03 -0.02 0.02 -0.04 0.97 0.90 2jjbB1 VAL 125 HG23 -0.06 0.01 0.06 -0.04 0.95 0.92 2jjbB1 LEU 126 H -0.01 0.46 -0.15 -0.55 8.37 8.13 2jjbB1 LEU 126 HA -0.01 0.08 0.58 -0.75 4.35 4.24 2jjbB1 LEU 126 HB2 0.09 0.06 0.06 -0.04 1.64 1.81 2jjbB1 LEU 126 HB3 0.03 -0.00 0.14 -0.04 1.64 1.77 2jjbB1 LEU 126 HG -0.08 0.08 -0.05 -0.04 1.64 1.56 2jjbB1 LEU 126 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.65 2jjbB1 LEU 126 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.71 2jjbB1 THR 127 H -0.02 0.32 -0.54 -0.55 8.28 7.49 2jjbB1 THR 127 HA -0.09 0.09 0.67 -0.75 4.39 4.30 2jjbB1 THR 127 HB -0.05 0.14 0.12 -0.04 4.32 4.49 2jjbB1 THR 127 HG23 -0.10 -0.05 -0.18 -0.04 1.22 0.85 2jjbB1 ARG 128 H -0.41 0.76 0.41 -0.55 8.46 8.67 2jjbB1 ARG 128 HA -0.21 0.00 0.80 -0.75 4.34 4.18 2jjbB1 ARG 128 HB2 -1.07 0.00 -0.00 -0.04 1.90 0.78 2jjbB1 ARG 128 HB3 -0.31 0.00 0.01 -0.04 1.80 1.46 2jjbB1 ARG 128 HG2 -0.16 0.02 -0.27 -0.04 1.67 1.21 2jjbB1 ARG 128 HG3 -0.08 0.00 -0.14 -0.04 1.67 1.41 2jjbB1 ARG 128 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 2jjbB1 ARG 128 HD3 -0.10 0.15 0.01 -0.04 3.22 3.24 2jjbB1 SER 129 H -0.16 0.33 0.01 -0.55 8.46 8.09 2jjbB1 SER 129 HA -0.11 0.11 0.64 -0.75 4.49 4.38 2jjbB1 SER 129 HB2 -0.09 0.03 -0.16 -0.04 3.95 3.68 2jjbB1 SER 129 HB3 -0.06 0.03 0.12 -0.04 3.93 3.98 2jjbB1 THR 130 H 0.09 0.25 -0.15 -0.55 8.28 7.93 2jjbB1 THR 130 HA 0.01 0.21 0.89 -0.75 4.39 4.75 2jjbB1 THR 130 HB 0.06 0.11 0.02 -0.04 4.32 4.47 2jjbB1 THR 130 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.98 2jjbB1 GLU 131 H -0.00 0.13 -0.09 -0.55 8.60 8.10 2jjbB1 GLU 131 HA -0.03 0.44 0.54 -0.75 4.29 4.48 2jjbB1 GLU 131 HB2 -0.02 -0.05 0.00 -0.04 2.09 1.99 2jjbB1 GLU 131 HB3 -0.04 0.00 0.04 -0.04 1.99 1.95 2jjbB1 GLU 131 HG2 -0.03 0.14 -0.12 -0.04 2.34 2.29 2jjbB1 GLU 131 HG3 -0.01 -0.14 -0.09 -0.04 2.34 2.06 2jjbB1 ASN 132 H -0.01 0.09 -0.17 -0.55 8.53 7.90 2jjbB1 ASN 132 HA -0.03 0.21 0.83 -0.75 4.76 5.01 2jjbB1 ASN 132 HB2 -0.02 -0.04 0.02 -0.04 2.88 2.79 2jjbB1 ASN 132 HB3 -0.03 0.04 -0.04 -0.04 2.79 2.72 2jjbB1 ASN 132 HD21 -0.02 0.02 -0.10 -0.04 7.03 6.88 2jjbB1 ASN 132 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 2jjbB1 THR 133 H -0.03 0.31 0.11 -0.55 8.28 8.12 2jjbB1 THR 133 HA -0.01 0.10 0.67 -0.75 4.39 4.40 2jjbB1 THR 133 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 2jjbB1 THR 133 HG23 0.01 -0.01 -0.39 -0.04 1.22 0.79 2jjbB1 GLU 134 H -0.01 0.10 0.10 -0.55 8.60 8.25 2jjbB1 GLU 134 HA -0.07 0.03 0.54 -0.75 4.29 4.04 2jjbB1 GLU 134 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 2jjbB1 GLU 134 HB3 0.04 -0.04 0.06 -0.04 1.99 2.00 2jjbB1 GLU 134 HG2 -0.03 -0.09 0.13 -0.04 2.34 2.30 2jjbB1 GLU 134 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 2jjbB1 LYS 135 H -0.25 0.09 0.19 -0.55 8.42 7.89 2jjbB1 LYS 135 HA -0.35 0.14 0.44 -0.75 4.32 3.80 2jjbB1 LYS 135 HB2 -0.67 -0.03 0.18 -0.04 1.87 1.32 2jjbB1 LYS 135 HB3 -1.50 -0.08 0.10 -0.04 1.79 0.27 2jjbB1 LYS 135 HG2 -1.86 -0.01 -0.10 -0.04 1.46 -0.55 2jjbB1 LYS 135 HG3 -0.66 0.12 0.07 -0.04 1.46 0.96 2jjbB1 LYS 135 HD2 -0.56 -0.00 0.04 -0.04 1.69 1.13 2jjbB1 LYS 135 HD3 -1.49 -0.07 0.01 -0.04 1.68 0.09 2jjbB1 LYS 135 HE2 -0.37 -0.01 0.00 -0.04 2.99 2.57 2jjbB1 LYS 135 HE3 -0.29 0.09 0.02 -0.04 2.99 2.77 2jjbB1 TRP 136 H 0.02 0.02 -0.22 -0.55 7.97 7.23 2jjbB1 TRP 136 HA -0.03 0.25 0.78 -0.75 4.62 4.88 2jjbB1 TRP 136 HB2 -0.03 0.08 0.06 -0.04 3.23 3.30 2jjbB1 TRP 136 HB3 -0.02 -0.04 0.20 -0.04 3.23 3.33 2jjbB1 TRP 136 HD1 -0.02 0.04 0.01 -0.04 7.22 7.21 2jjbB1 TRP 136 HE1 -0.01 -0.01 0.00 -0.04 10.20 10.14 2jjbB1 TRP 136 HE3 -0.04 0.16 -0.14 -0.04 7.59 7.53 2jjbB1 TRP 136 HZ2 -0.01 -0.00 0.01 -0.04 7.44 7.39 2jjbB1 TRP 136 HZ3 -0.03 0.06 -0.16 -0.04 7.13 6.96 2jjbB1 TRP 136 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 2jjbB1 ASP 137 H 0.04 0.36 -0.26 -0.55 8.40 7.99 2jjbB1 ASP 137 HA 0.07 0.05 0.61 -0.75 4.63 4.61 2jjbB1 ASP 137 HB2 0.03 -0.13 0.15 -0.04 2.71 2.72 2jjbB1 ASP 137 HB3 0.00 0.27 0.08 -0.04 2.70 3.01 2jjbB1 SER 138 H 0.02 0.23 0.19 -0.55 8.46 8.35 2jjbB1 SER 138 HA -0.05 0.10 0.62 -0.75 4.49 4.40 2jjbB1 SER 138 HB2 -0.05 -0.31 0.20 -0.04 3.95 3.75 2jjbB1 SER 138 HB3 0.03 0.13 0.25 -0.04 3.93 4.30 2jjbB1 LEU 139 H -0.01 0.03 -0.14 -0.55 8.37 7.70 2jjbB1 LEU 139 HA -0.07 0.12 0.65 -0.75 4.35 4.30 2jjbB1 LEU 139 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 2jjbB1 LEU 139 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 2jjbB1 LEU 139 HG 0.03 0.16 -0.19 -0.04 1.64 1.59 2jjbB1 LEU 139 HD13 0.06 0.03 0.10 -0.04 0.93 1.08 2jjbB1 LEU 139 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 2jjbB1 LEU 140 H -0.07 0.55 0.26 -0.55 8.37 8.57 2jjbB1 LEU 140 HA -0.02 0.21 0.58 -0.75 4.35 4.37 2jjbB1 LEU 140 HB2 -0.04 -0.14 -0.02 -0.04 1.64 1.40 2jjbB1 LEU 140 HB3 0.08 0.08 -0.04 -0.04 1.64 1.72 2jjbB1 LEU 140 HG -0.15 -0.05 -0.38 -0.04 1.64 1.01 2jjbB1 LEU 140 HD13 -0.32 -0.03 -0.21 -0.04 0.93 0.33 2jjbB1 LEU 140 HD23 -0.07 0.03 -0.16 -0.04 0.89 0.65 2jjbB1 PRO 141 HA 0.01 0.20 0.28 -0.51 4.44 4.41 2jjbB1 PRO 141 HB2 -0.03 0.10 -0.10 -0.04 2.28 2.22 2jjbB1 PRO 141 HB3 -0.02 -0.11 -0.20 -0.04 2.02 1.66 2jjbB1 PRO 141 HG2 0.02 -0.02 0.02 -0.04 2.03 2.00 2jjbB1 PRO 141 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 2jjbB1 PRO 141 HD2 0.04 0.04 0.16 -0.04 3.68 3.88 2jjbB1 PRO 141 HD3 -0.01 0.21 0.15 -0.04 3.65 3.96 2jjbB1 LEU 142 H -0.00 0.52 0.20 -0.55 8.37 8.54 2jjbB1 LEU 142 HA -0.17 0.17 0.61 -0.75 4.35 4.22 2jjbB1 LEU 142 HB2 -0.06 -0.03 0.01 -0.04 1.64 1.52 2jjbB1 LEU 142 HB3 -0.16 -0.08 0.05 -0.04 1.64 1.40 2jjbB1 LEU 142 HG -0.21 0.16 -0.31 -0.04 1.64 1.23 2jjbB1 LEU 142 HD13 -0.81 -0.05 -0.06 -0.04 0.93 -0.03 2jjbB1 LEU 142 HD23 -0.11 0.01 0.06 -0.04 0.89 0.82 2jjbB1 PRO 143 HA -0.13 0.14 0.48 -0.51 4.44 4.42 2jjbB1 PRO 143 HB2 -0.13 -0.00 -0.01 -0.04 2.28 2.10 2jjbB1 PRO 143 HB3 -0.27 0.05 0.07 -0.04 2.02 1.82 2jjbB1 PRO 143 HG2 -0.18 -0.01 -0.02 -0.04 2.03 1.77 2jjbB1 PRO 143 HG3 -0.50 0.04 0.03 -0.04 2.03 1.56 2jjbB1 PRO 143 HD2 -0.32 0.07 0.23 -0.04 3.68 3.61 2jjbB1 PRO 143 HD3 -0.98 0.19 0.08 -0.04 3.65 2.90 2jjbB1 GLU 144 H -0.06 0.12 -0.24 -0.55 8.60 7.88 2jjbB1 GLU 144 HA -0.01 0.21 0.88 -0.75 4.29 4.61 2jjbB1 GLU 144 HB2 -0.02 0.09 0.02 -0.04 2.09 2.15 2jjbB1 GLU 144 HB3 0.00 -0.02 0.11 -0.04 1.99 2.03 2jjbB1 GLU 144 HG2 -0.04 -0.10 -0.29 -0.04 2.34 1.87 2jjbB1 GLU 144 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2jjbB1 PRO 145 HA -0.05 0.20 0.64 -0.51 4.44 4.73 2jjbB1 PRO 145 HB2 -0.03 -0.09 -0.02 -0.04 2.28 2.10 2jjbB1 PRO 145 HB3 -0.07 0.09 0.05 -0.04 2.02 2.05 2jjbB1 PRO 145 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 2jjbB1 PRO 145 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 2jjbB1 PRO 145 HD2 -0.00 0.05 0.19 -0.04 3.68 3.87 2jjbB1 PRO 145 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 2jjbB1 TYR 146 H -0.28 0.62 0.34 -0.55 8.29 8.43 2jjbB1 TYR 146 HA -0.07 0.04 0.61 -0.75 4.56 4.39 2jjbB1 TYR 146 HB2 -0.09 -0.03 -0.01 -0.04 3.06 2.90 2jjbB1 TYR 146 HB3 -0.12 0.13 -0.23 -0.04 2.98 2.71 2jjbB1 TYR 146 HD2 -0.04 0.18 -0.31 -0.04 7.15 6.93 2jjbB1 TYR 146 HE2 -0.02 -0.03 -0.15 -0.04 6.85 6.61 2jjbB1 VAL 147 H 0.08 0.10 0.11 -0.55 8.24 7.97 2jjbB1 VAL 147 HA 0.01 0.36 0.77 -0.75 4.13 4.52 2jjbB1 VAL 147 HB 0.04 -0.12 0.05 -0.04 2.12 2.05 2jjbB1 VAL 147 HG13 0.18 0.02 -0.17 -0.04 0.97 0.97 2jjbB1 VAL 147 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.72 2jjbB1 VAL 148 H 0.04 0.77 0.28 -0.55 8.24 8.78 2jjbB1 VAL 148 HA 0.17 0.09 0.76 -0.75 4.13 4.39 2jjbB1 VAL 148 HB 0.18 0.15 0.08 -0.04 2.12 2.49 2jjbB1 VAL 148 HG13 0.21 -0.02 -0.46 -0.04 0.97 0.66 2jjbB1 VAL 148 HG23 0.04 0.03 -0.04 -0.04 0.95 0.94 2jjbB1 PRO 149 HA -0.53 -0.15 0.54 -0.51 4.44 3.79 2jjbB1 PRO 149 HB2 -0.50 0.17 0.13 -0.04 2.28 2.04 2jjbB1 PRO 149 HB3 -1.44 -0.13 0.11 -0.04 2.02 0.52 2jjbB1 PRO 149 HG2 -0.68 0.05 0.09 -0.04 2.03 1.45 2jjbB1 PRO 149 HG3 -0.38 -0.10 0.09 -0.04 2.03 1.60 2jjbB1 PRO 149 HD2 0.18 0.27 0.24 -0.04 3.68 4.33 2jjbB1 PRO 149 HD3 0.20 0.13 0.28 -0.04 3.65 4.21 2jjbB1 GLY 150 H -0.03 0.34 -0.10 -0.55 8.43 8.10 2jjbB1 GLY 150 HA2 0.01 0.08 0.36 -0.51 4.01 3.96 2jjbB1 GLY 150 HA3 0.01 0.23 0.79 -0.51 4.01 4.54 2jjbB1 GLY 151 H 0.07 0.19 0.15 -0.55 8.43 8.29 2jjbB1 GLY 151 HA2 0.04 0.10 0.34 -0.51 4.01 3.98 2jjbB1 GLY 151 HA3 0.07 -0.09 0.40 -0.51 4.01 3.88 2jjbB1 ARG 152 H -0.15 0.11 0.18 -0.55 8.46 8.05 2jjbB1 ARG 152 HA -0.08 0.12 0.32 -0.75 4.34 3.96 2jjbB1 ARG 152 HB2 -0.18 -0.03 0.10 -0.04 1.90 1.76 2jjbB1 ARG 152 HB3 -0.18 0.02 0.11 -0.04 1.80 1.71 2jjbB1 ARG 152 HG2 -1.03 -0.03 0.04 -0.04 1.67 0.60 2jjbB1 ARG 152 HG3 -1.12 -0.01 -0.21 -0.04 1.67 0.29 2jjbB1 ARG 152 HD2 -0.19 0.06 0.03 -0.04 3.22 3.08 2jjbB1 ARG 152 HD3 -0.35 0.00 0.00 -0.04 3.22 2.84 2jjbB1 PHE 153 H -0.02 0.34 -0.57 -0.55 8.34 7.55 2jjbB1 PHE 153 HA 0.25 0.06 0.66 -0.75 4.62 4.85 2jjbB1 PHE 153 HB2 -0.04 0.07 0.21 -0.04 3.15 3.36 2jjbB1 PHE 153 HB3 -0.02 -0.01 0.11 -0.04 3.06 3.10 2jjbB1 PHE 153 HD2 0.28 0.07 -0.02 -0.04 7.28 7.57 2jjbB1 PHE 153 HE2 0.17 -0.02 -0.02 -0.04 7.38 7.47 2jjbB1 PHE 153 HZ 0.13 0.02 -0.01 -0.04 7.32 7.42 2jjbB1 ARG 154 H 0.26 0.29 0.01 -0.55 8.46 8.47 2jjbB1 ARG 154 HA 0.14 0.14 0.44 -0.75 4.34 4.29 2jjbB1 ARG 154 HB2 0.13 -0.01 0.05 -0.04 1.90 2.02 2jjbB1 ARG 154 HB3 0.09 0.01 0.15 -0.04 1.80 2.00 2jjbB1 ARG 154 HG2 0.06 0.06 -0.10 -0.04 1.67 1.65 2jjbB1 ARG 154 HG3 0.07 0.02 -0.25 -0.04 1.67 1.46 2jjbB1 ARG 154 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 2jjbB1 ARG 154 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2jjbB1 GLU 155 H 0.36 0.24 -0.43 -0.55 8.60 8.23 2jjbB1 GLU 155 HA 0.25 0.17 0.61 -0.75 4.29 4.57 2jjbB1 GLU 155 HB2 0.01 -0.10 0.01 -0.04 2.09 1.97 2jjbB1 GLU 155 HB3 0.10 0.15 -0.19 -0.04 1.99 2.01 2jjbB1 GLU 155 HG2 0.06 0.03 -0.25 -0.04 2.34 2.14 2jjbB1 GLU 155 HG3 0.15 -0.04 -0.22 -0.04 2.34 2.19 2jjbB1 VAL 156 H -0.07 0.14 0.09 -0.55 8.24 7.84 2jjbB1 VAL 156 HA 0.21 0.16 0.60 -0.75 4.13 4.35 2jjbB1 VAL 156 HB -0.47 0.03 0.03 -0.04 2.12 1.68 2jjbB1 VAL 156 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.58 2jjbB1 VAL 156 HG23 0.08 0.06 0.03 -0.04 0.95 1.08 2jjbB1 TYR 157 H 0.30 0.16 0.21 -0.55 8.29 8.41 2jjbB1 TYR 157 HA 0.11 0.41 0.95 -0.75 4.56 5.28 2jjbB1 TYR 157 HB2 -0.07 -0.09 0.12 -0.04 3.06 2.98 2jjbB1 TYR 157 HB3 0.05 -0.13 0.05 -0.04 2.98 2.91 2jjbB1 TYR 157 HD2 -0.02 0.03 -0.08 -0.04 7.15 7.03 2jjbB1 TYR 157 HE2 0.10 -0.04 -0.09 -0.04 6.85 6.78 2jjbB1 TYR 158 H 0.30 0.68 0.21 -0.55 8.29 8.92 2jjbB1 TYR 158 HA 0.04 0.06 0.30 -0.75 4.56 4.21 2jjbB1 TYR 158 HB2 0.08 0.36 -0.02 -0.04 3.06 3.44 2jjbB1 TYR 158 HB3 0.20 -0.08 0.12 -0.04 2.98 3.18 2jjbB1 TYR 158 HD2 -0.05 0.01 -0.10 -0.04 7.15 6.98 2jjbB1 TYR 158 HE2 0.22 0.01 -0.04 -0.04 6.85 6.99 2jjbB1 TRP 159 H 0.64 0.20 0.07 -0.55 7.97 8.34 2jjbB1 TRP 159 HA -0.01 0.09 0.41 -0.75 4.62 4.36 2jjbB1 TRP 159 HB2 0.10 -0.02 0.08 -0.04 3.23 3.35 2jjbB1 TRP 159 HB3 0.16 0.20 0.14 -0.04 3.23 3.69 2jjbB1 TRP 159 HD1 0.23 -0.08 0.11 -0.04 7.22 7.44 2jjbB1 TRP 159 HE1 0.21 0.07 0.09 -0.04 10.20 10.53 2jjbB1 TRP 159 HE3 0.59 -0.00 -0.05 -0.04 7.59 8.09 2jjbB1 TRP 159 HZ2 -0.68 0.11 -0.04 -0.04 7.44 6.79 2jjbB1 TRP 159 HZ3 0.49 -0.03 -0.08 -0.04 7.13 7.48 2jjbB1 TRP 159 HH2 -0.04 -0.04 -0.06 -0.04 7.19 7.01 2jjbB1 ASP 160 H 0.31 0.12 -0.23 -0.55 8.40 8.05 2jjbB1 ASP 160 HA 0.41 0.00 0.34 -0.75 4.63 4.63 2jjbB1 ASP 160 HB2 0.04 0.11 -0.00 -0.04 2.71 2.82 2jjbB1 ASP 160 HB3 -0.24 -0.08 -0.02 -0.04 2.70 2.32 2jjbB1 SER 161 H 0.31 0.52 -0.38 -0.55 8.46 8.37 2jjbB1 SER 161 HA 0.19 -0.01 0.31 -0.75 4.49 4.23 2jjbB1 SER 161 HB2 0.45 0.23 0.16 -0.04 3.95 4.75 2jjbB1 SER 161 HB3 0.49 -0.09 0.01 -0.04 3.93 4.30 2jjbB1 TYR 162 H 0.22 0.39 -0.30 -0.55 8.29 8.05 2jjbB1 TYR 162 HA 0.01 0.05 0.44 -0.75 4.56 4.30 2jjbB1 TYR 162 HB2 -0.02 -0.03 0.07 -0.04 3.06 3.04 2jjbB1 TYR 162 HB3 -0.75 0.13 0.13 -0.04 2.98 2.44 2jjbB1 TYR 162 HD2 -0.78 -0.02 -0.14 -0.04 7.15 6.17 2jjbB1 TYR 162 HE2 0.09 0.07 -0.23 -0.04 6.85 6.75 2jjbB1 PHE 163 H 0.15 0.31 -0.08 -0.55 8.34 8.18 2jjbB1 PHE 163 HA -0.21 0.09 0.39 -0.75 4.62 4.13 2jjbB1 PHE 163 HB2 0.14 0.01 0.13 -0.04 3.15 3.39 2jjbB1 PHE 163 HB3 -0.02 0.03 0.06 -0.04 3.06 3.08 2jjbB1 PHE 163 HD2 0.01 0.09 0.02 -0.04 7.28 7.35 2jjbB1 PHE 163 HE2 -0.07 0.02 -0.03 -0.04 7.38 7.26 2jjbB1 PHE 163 HZ 0.15 0.01 -0.05 -0.04 7.32 7.40 2jjbB1 THR 164 H 0.15 0.46 -0.26 -0.55 8.28 8.08 2jjbB1 THR 164 HA 0.17 0.06 0.35 -0.75 4.39 4.21 2jjbB1 THR 164 HB 0.07 0.12 0.09 -0.04 4.32 4.55 2jjbB1 THR 164 HG23 0.10 0.01 -0.14 -0.04 1.22 1.15 2jjbB1 MET 165 H -0.09 0.68 -0.15 -0.55 8.47 8.36 2jjbB1 MET 165 HA -0.28 -0.05 0.31 -0.75 4.52 3.74 2jjbB1 MET 165 HB2 -0.15 0.14 0.20 -0.04 2.15 2.30 2jjbB1 MET 165 HB3 -0.14 -0.07 0.03 -0.04 2.03 1.81 2jjbB1 MET 165 HG2 -0.04 -0.08 0.04 -0.04 2.63 2.50 2jjbB1 MET 165 HG3 0.00 0.02 0.08 -0.04 2.56 2.62 2jjbB1 MET 165 HE3 0.15 -0.01 -0.03 -0.04 2.10 2.17 2jjbB1 LEU 166 H -0.37 0.47 -0.29 -0.55 8.37 7.63 2jjbB1 LEU 166 HA -0.30 0.02 0.47 -0.75 4.35 3.78 2jjbB1 LEU 166 HB2 -0.30 0.19 0.06 -0.04 1.64 1.55 2jjbB1 LEU 166 HB3 -0.31 0.00 -0.05 -0.04 1.64 1.24 2jjbB1 LEU 166 HG -0.87 0.14 -0.02 -0.04 1.64 0.84 2jjbB1 LEU 166 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.65 2jjbB1 LEU 166 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.69 2jjbB1 GLY 167 H -0.17 0.36 -0.32 -0.55 8.43 7.76 2jjbB1 GLY 167 HA2 -0.05 0.09 0.44 -0.51 4.01 3.97 2jjbB1 GLY 167 HA3 0.15 0.01 0.30 -0.51 4.01 3.95 2jjbB1 LEU 168 H -0.60 0.52 -0.00 -0.55 8.37 7.74 2jjbB1 LEU 168 HA -0.92 0.05 0.43 -0.75 4.35 3.16 2jjbB1 LEU 168 HB2 -0.54 0.06 0.10 -0.04 1.64 1.22 2jjbB1 LEU 168 HB3 -0.56 0.01 -0.04 -0.04 1.64 1.02 2jjbB1 LEU 168 HG -1.30 0.12 -0.04 -0.04 1.64 0.37 2jjbB1 LEU 168 HD13 -0.38 -0.04 -0.18 -0.04 0.93 0.29 2jjbB1 LEU 168 HD23 -1.47 -0.00 -0.04 -0.04 0.89 -0.67 2jjbB1 ALA 169 H -0.57 0.70 -0.19 -0.55 8.40 7.79 2jjbB1 ALA 169 HA -1.64 -0.08 0.24 -0.75 4.34 2.10 2jjbB1 ALA 169 HB3 -0.93 0.03 0.02 -0.04 1.41 0.48 2jjbB1 GLU 170 H -0.31 0.58 -0.19 -0.55 8.60 8.14 2jjbB1 GLU 170 HA -0.09 -0.00 0.34 -0.75 4.29 3.79 2jjbB1 GLU 170 HB2 -0.13 0.11 0.14 -0.04 2.09 2.17 2jjbB1 GLU 170 HB3 -0.07 0.08 0.12 -0.04 1.99 2.08 2jjbB1 GLU 170 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 2jjbB1 GLU 170 HG3 -0.07 -0.04 -0.16 -0.04 2.34 2.03 2jjbB1 SER 171 H -0.18 0.30 -0.64 -0.55 8.46 7.40 2jjbB1 SER 171 HA -0.01 0.18 0.69 -0.75 4.49 4.58 2jjbB1 SER 171 HB2 0.20 -0.05 0.16 -0.04 3.95 4.21 2jjbB1 SER 171 HB3 0.17 -0.03 -0.03 -0.04 3.93 4.00 2jjbB1 GLY 172 H -0.31 0.54 -0.29 -0.55 8.43 7.82 2jjbB1 GLY 172 HA2 -0.10 0.02 0.31 -0.51 4.01 3.73 2jjbB1 GLY 172 HA3 -0.15 0.09 0.37 -0.51 4.01 3.82 2jjbB1 HIS 173 H -0.37 0.66 -0.21 -0.55 8.41 7.95 2jjbB1 HIS 173 HA -0.14 0.12 0.65 -0.75 4.63 4.51 2jjbB1 HIS 173 HB2 -0.52 -0.02 0.12 -0.04 3.26 2.81 2jjbB1 HIS 173 HB3 -0.28 -0.18 0.11 -0.04 3.20 2.80 2jjbB1 HIS 173 HD2 -0.07 -0.08 -0.02 -0.04 6.97 6.75 2jjbB1 HIS 173 HE1 0.20 0.06 0.03 -0.04 7.75 7.99 2jjbB1 TRP 174 H 0.01 0.57 -0.21 -0.55 7.97 7.79 2jjbB1 TRP 174 HA -0.15 0.04 0.37 -0.75 4.62 4.13 2jjbB1 TRP 174 HB2 -0.28 0.08 0.08 -0.04 3.23 3.07 2jjbB1 TRP 174 HB3 -0.27 -0.01 0.02 -0.04 3.23 2.93 2jjbB1 TRP 174 HD1 -0.31 0.11 0.01 -0.04 7.22 6.99 2jjbB1 TRP 174 HE1 -0.12 0.09 0.01 -0.04 10.20 10.14 2jjbB1 TRP 174 HE3 -0.12 -0.11 0.01 -0.04 7.59 7.33 2jjbB1 TRP 174 HZ2 0.01 0.08 -0.08 -0.04 7.44 7.41 2jjbB1 TRP 174 HZ3 -0.01 -0.00 -0.20 -0.04 7.13 6.87 2jjbB1 TRP 174 HH2 0.02 0.05 -0.05 -0.04 7.19 7.16 2jjbB1 ASP 175 H 0.08 0.22 -0.11 -0.55 8.40 8.04 2jjbB1 ASP 175 HA 0.08 0.11 0.37 -0.75 4.63 4.44 2jjbB1 ASP 175 HB2 0.04 -0.01 0.04 -0.04 2.71 2.74 2jjbB1 ASP 175 HB3 0.04 0.05 -0.06 -0.04 2.70 2.68 2jjbB1 LYS 176 H -0.02 0.14 -0.34 -0.55 8.42 7.65 2jjbB1 LYS 176 HA -0.04 0.00 0.41 -0.75 4.32 3.93 2jjbB1 LYS 176 HB2 -0.13 0.06 0.05 -0.04 1.87 1.81 2jjbB1 LYS 176 HB3 -0.23 0.00 -0.17 -0.04 1.79 1.36 2jjbB1 LYS 176 HG2 -0.09 0.00 -0.07 -0.04 1.46 1.26 2jjbB1 LYS 176 HG3 -0.26 0.00 -0.08 -0.04 1.46 1.08 2jjbB1 LYS 176 HD2 -0.13 -0.01 -0.15 -0.04 1.69 1.35 2jjbB1 LYS 176 HD3 -0.10 -0.05 -0.07 -0.04 1.68 1.42 2jjbB1 LYS 176 HE2 -0.06 -0.01 -0.32 -0.04 2.99 2.55 2jjbB1 LYS 176 HE3 -0.04 0.08 -0.31 -0.04 2.99 2.68 2jjbB1 VAL 177 H -0.09 0.41 -0.21 -0.55 8.24 7.80 2jjbB1 VAL 177 HA -0.06 0.01 0.49 -0.75 4.13 3.82 2jjbB1 VAL 177 HB 0.08 0.12 0.15 -0.04 2.12 2.42 2jjbB1 VAL 177 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.92 2jjbB1 VAL 177 HG23 -0.42 0.04 -0.03 -0.04 0.95 0.50 2jjbB1 ALA 178 H 0.10 0.67 -0.12 -0.55 8.40 8.51 2jjbB1 ALA 178 HA 0.12 -0.02 0.34 -0.75 4.34 4.03 2jjbB1 ALA 178 HB3 0.12 0.04 0.08 -0.04 1.41 1.61 2jjbB1 ASP 179 H 0.04 0.62 -0.12 -0.55 8.40 8.39 2jjbB1 ASP 179 HA 0.03 0.02 0.43 -0.75 4.63 4.35 2jjbB1 ASP 179 HB2 -0.01 0.06 0.16 -0.04 2.71 2.88 2jjbB1 ASP 179 HB3 0.00 0.28 -0.05 -0.04 2.70 2.89 2jjbB1 MET 180 H 0.01 0.42 -0.33 -0.55 8.47 8.02 2jjbB1 MET 180 HA -0.14 0.00 0.43 -0.75 4.52 4.05 2jjbB1 MET 180 HB2 0.07 0.09 0.15 -0.04 2.15 2.41 2jjbB1 MET 180 HB3 0.08 0.00 0.03 -0.04 2.03 2.10 2jjbB1 MET 180 HG2 -0.02 0.18 0.11 -0.04 2.63 2.86 2jjbB1 MET 180 HG3 -0.03 -0.06 0.00 -0.04 2.56 2.43 2jjbB1 MET 180 HE3 0.14 0.00 0.05 -0.04 2.10 2.25 2jjbB1 VAL 181 H 0.07 0.66 0.01 -0.55 8.24 8.43 2jjbB1 VAL 181 HA 0.28 -0.02 0.50 -0.75 4.13 4.14 2jjbB1 VAL 181 HB -0.01 0.12 0.11 -0.04 2.12 2.29 2jjbB1 VAL 181 HG13 -0.61 -0.02 -0.14 -0.04 0.97 0.17 2jjbB1 VAL 181 HG23 0.06 0.05 -0.05 -0.04 0.95 0.97 2jjbB1 ALA 182 H 0.06 0.59 -0.21 -0.55 8.40 8.28 2jjbB1 ALA 182 HA 0.18 -0.00 0.35 -0.75 4.34 4.12 2jjbB1 ALA 182 HB3 0.10 0.05 0.07 -0.04 1.41 1.59 2jjbB1 ASN 183 H -0.07 0.43 -0.18 -0.55 8.53 8.17 2jjbB1 ASN 183 HA -0.09 0.04 0.49 -0.75 4.76 4.45 2jjbB1 ASN 183 HB2 -0.42 0.04 0.15 -0.04 2.88 2.61 2jjbB1 ASN 183 HB3 -0.40 -0.03 -0.05 -0.04 2.79 2.27 2jjbB1 ASN 183 HD21 0.05 0.34 -0.37 -0.04 7.03 7.01 2jjbB1 ASN 183 HD22 -0.16 -0.15 -0.12 -0.04 7.74 7.27 2jjbB1 PHE 184 H -0.07 0.46 -0.19 -0.55 8.34 7.98 2jjbB1 PHE 184 HA -0.13 0.06 0.51 -0.75 4.62 4.30 2jjbB1 PHE 184 HB2 0.18 0.10 0.15 -0.04 3.15 3.54 2jjbB1 PHE 184 HB3 -0.19 -0.10 -0.01 -0.04 3.06 2.72 2jjbB1 PHE 184 HD2 0.02 0.00 -0.06 -0.04 7.28 7.20 2jjbB1 PHE 184 HE2 0.07 -0.02 -0.15 -0.04 7.38 7.24 2jjbB1 PHE 184 HZ 0.15 0.04 -0.10 -0.04 7.32 7.36 2jjbB1 ALA 185 H 0.14 0.74 -0.03 -0.55 8.40 8.70 2jjbB1 ALA 185 HA -0.17 -0.04 0.50 -0.75 4.34 3.87 2jjbB1 ALA 185 HB3 0.26 0.03 0.08 -0.04 1.41 1.74 2jjbB1 HIS 186 H 0.11 0.54 -0.24 -0.55 8.41 8.27 2jjbB1 HIS 186 HA -0.07 0.01 0.39 -0.75 4.63 4.20 2jjbB1 HIS 186 HB2 -0.04 0.02 0.14 -0.04 3.26 3.35 2jjbB1 HIS 186 HB3 -0.10 0.19 0.24 -0.04 3.20 3.49 2jjbB1 HIS 186 HD2 -0.17 0.06 -0.13 -0.04 6.97 6.69 2jjbB1 HIS 186 HE1 -0.10 0.01 -0.03 -0.04 7.75 7.58 2jjbB1 GLU 187 H -0.04 0.48 -0.13 -0.55 8.60 8.36 2jjbB1 GLU 187 HA -0.45 0.04 0.53 -0.75 4.29 3.66 2jjbB1 GLU 187 HB2 -0.03 0.02 0.17 -0.04 2.09 2.22 2jjbB1 GLU 187 HB3 0.06 0.06 0.10 -0.04 1.99 2.17 2jjbB1 GLU 187 HG2 0.12 0.03 0.05 -0.04 2.34 2.49 2jjbB1 GLU 187 HG3 -0.00 0.26 0.09 -0.04 2.34 2.65 2jjbB1 ILE 188 H -0.20 0.52 -0.22 -0.55 8.25 7.79 2jjbB1 ILE 188 HA -0.19 -0.03 0.20 -0.75 4.18 3.40 2jjbB1 ILE 188 HB -0.20 0.14 0.12 -0.04 1.89 1.91 2jjbB1 ILE 188 HG12 -0.23 -0.10 -0.15 -0.04 1.49 0.97 2jjbB1 ILE 188 HG13 -0.35 0.13 -0.09 -0.04 1.21 0.86 2jjbB1 ILE 188 HG23 -0.07 0.04 -0.19 -0.04 0.93 0.66 2jjbB1 ILE 188 HD13 -0.72 -0.01 -0.12 -0.04 0.88 -0.01 2jjbB1 ASP 189 H -0.19 0.55 -0.17 -0.55 8.40 8.05 2jjbB1 ASP 189 HA -0.11 0.02 0.43 -0.75 4.63 4.21 2jjbB1 ASP 189 HB2 -0.09 0.01 0.09 -0.04 2.71 2.68 2jjbB1 ASP 189 HB3 -0.26 0.12 0.11 -0.04 2.70 2.62 2jjbB1 THR 190 H -0.50 0.41 -0.17 -0.55 8.28 7.47 2jjbB1 THR 190 HA -0.30 0.00 0.62 -0.75 4.39 3.95 2jjbB1 THR 190 HB -1.12 0.00 0.03 -0.04 4.32 3.19 2jjbB1 THR 190 HG23 -0.30 -0.02 0.04 -0.04 1.22 0.90 2jjbB1 TYR 191 H -0.38 0.73 0.13 -0.55 8.29 8.22 2jjbB1 TYR 191 HA -0.14 0.18 0.92 -0.75 4.56 4.77 2jjbB1 TYR 191 HB2 -0.44 0.16 0.11 -0.04 3.06 2.85 2jjbB1 TYR 191 HB3 -0.35 -0.04 0.11 -0.04 2.98 2.67 2jjbB1 TYR 191 HD2 -0.20 0.06 0.02 -0.04 7.15 6.98 2jjbB1 TYR 191 HE2 -0.11 -0.02 -0.02 -0.04 6.85 6.67 2jjbB1 GLY 192 H -0.12 0.33 -0.01 -0.55 8.43 8.08 2jjbB1 GLY 192 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 2jjbB1 GLY 192 HA3 0.04 0.11 0.70 -0.51 4.01 4.35 2jjbB1 HIS 193 H -0.30 0.32 -0.22 -0.55 8.41 7.67 2jjbB1 HIS 193 HA -0.39 0.02 0.45 -0.75 4.63 3.95 2jjbB1 HIS 193 HB2 -1.44 -0.11 0.03 -0.04 3.26 1.71 2jjbB1 HIS 193 HB3 -1.66 0.12 -0.20 -0.04 3.20 1.42 2jjbB1 HIS 193 HD2 -0.34 0.13 -0.67 -0.04 6.97 6.04 2jjbB1 HIS 193 HE1 -0.07 0.07 -0.01 -0.04 7.75 7.70 2jjbB1 ILE 194 H -0.24 0.07 0.07 -0.55 8.25 7.60 2jjbB1 ILE 194 HA -0.23 0.20 0.75 -0.75 4.18 4.15 2jjbB1 ILE 194 HB -0.80 -0.11 0.12 -0.04 1.89 1.06 2jjbB1 ILE 194 HG12 -0.26 0.12 0.02 -0.04 1.49 1.32 2jjbB1 ILE 194 HG13 -0.38 -0.05 -0.09 -0.04 1.21 0.66 2jjbB1 ILE 194 HG23 -0.68 0.05 -0.13 -0.04 0.93 0.12 2jjbB1 ILE 194 HD13 -0.70 -0.04 -0.03 -0.04 0.88 0.07 2jjbB1 PRO 195 HA 0.07 0.43 0.67 -0.51 4.44 5.10 2jjbB1 PRO 195 HB2 -0.07 0.00 0.00 -0.04 2.28 2.17 2jjbB1 PRO 195 HB3 -0.20 0.05 0.02 -0.04 2.02 1.85 2jjbB1 PRO 195 HG2 -0.10 -0.08 -0.20 -0.04 2.03 1.60 2jjbB1 PRO 195 HG3 -0.35 0.05 -0.01 -0.04 2.03 1.69 2jjbB1 PRO 195 HD2 -0.06 -0.04 0.17 -0.04 3.68 3.70 2jjbB1 PRO 195 HD3 -0.24 0.32 0.12 -0.04 3.65 3.81 2jjbB1 ASN 196 H 0.02 0.53 0.22 -0.55 8.53 8.75 2jjbB1 ASN 196 HA 0.03 -0.07 0.33 -0.75 4.76 4.30 2jjbB1 ASN 196 HB2 -0.08 0.20 0.12 -0.04 2.88 3.08 2jjbB1 ASN 196 HB3 -0.44 -0.09 0.16 -0.04 2.79 2.37 2jjbB1 ASN 196 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.93 2jjbB1 ASN 196 HD22 -0.31 -0.05 -0.10 -0.04 7.74 7.24 2jjbB1 GLY 197 H -0.12 0.24 -0.12 -0.55 8.43 7.89 2jjbB1 GLY 197 HA2 -0.14 0.09 0.12 -0.51 4.01 3.57 2jjbB1 GLY 197 HA3 -0.39 0.08 0.42 -0.51 4.01 3.61 2jjbB1 ASN 198 H -0.12 0.19 0.06 -0.55 8.53 8.11 2jjbB1 ASN 198 HA -0.12 0.21 0.51 -0.75 4.76 4.61 2jjbB1 ASN 198 HB2 -0.10 0.19 0.12 -0.04 2.88 3.05 2jjbB1 ASN 198 HB3 -0.16 -0.02 0.02 -0.04 2.79 2.59 2jjbB1 ASN 198 HD21 -0.07 -0.08 0.07 -0.04 7.03 6.91 2jjbB1 ASN 198 HD22 -0.11 0.61 0.14 -0.04 7.74 8.34 2jjbB1 ARG 199 H -0.11 0.46 -0.20 -0.55 8.46 8.05 2jjbB1 ARG 199 HA -0.31 0.51 0.87 -0.75 4.34 4.65 2jjbB1 ARG 199 HB2 -1.20 -0.11 -0.07 -0.04 1.90 0.47 2jjbB1 ARG 199 HB3 -1.60 -0.08 -0.01 -0.04 1.80 0.06 2jjbB1 ARG 199 HG2 -0.19 -0.04 -0.48 -0.04 1.67 0.92 2jjbB1 ARG 199 HG3 -0.43 -0.06 -0.18 -0.04 1.67 0.97 2jjbB1 ARG 199 HD2 -0.21 -0.02 -0.14 -0.04 3.22 2.81 2jjbB1 ARG 199 HD3 -0.21 0.17 -0.30 -0.04 3.22 2.83 2jjbB1 SER 200 H -0.29 0.74 0.29 -0.55 8.46 8.64 2jjbB1 SER 200 HA -0.21 0.12 0.45 -0.75 4.49 4.10 2jjbB1 SER 200 HB2 -0.09 0.11 -0.19 -0.04 3.95 3.74 2jjbB1 SER 200 HB3 -0.11 0.21 0.11 -0.04 3.93 4.11 2jjbB1 TYR 201 H -0.67 0.14 -0.17 -0.55 8.29 7.04 2jjbB1 TYR 201 HA -0.10 0.13 0.64 -0.75 4.56 4.48 2jjbB1 TYR 201 HB2 -0.10 -0.07 0.20 -0.04 3.06 3.05 2jjbB1 TYR 201 HB3 -0.17 -0.01 0.17 -0.04 2.98 2.93 2jjbB1 TYR 201 HD2 -0.40 0.04 -0.09 -0.04 7.15 6.65 2jjbB1 TYR 201 HE2 -0.50 0.12 -0.15 -0.04 6.85 6.29 2jjbB1 TYR 202 H -0.29 0.57 -0.48 -0.55 8.29 7.54 2jjbB1 TYR 202 HA 0.03 0.15 0.98 -0.75 4.56 4.97 2jjbB1 TYR 202 HB2 -0.22 0.29 0.15 -0.04 3.06 3.24 2jjbB1 TYR 202 HB3 -0.07 -0.19 0.23 -0.04 2.98 2.91 2jjbB1 TYR 202 HD2 -0.05 0.03 -0.12 -0.04 7.15 6.96 2jjbB1 TYR 202 HE2 0.13 -0.00 -0.13 -0.04 6.85 6.81 2jjbB1 LEU 203 H -0.06 0.35 -0.06 -0.55 8.37 8.05 2jjbB1 LEU 203 HA -0.11 0.11 0.38 -0.75 4.35 3.97 2jjbB1 LEU 203 HB2 -0.10 0.08 0.17 -0.04 1.64 1.75 2jjbB1 LEU 203 HB3 -0.13 0.02 0.08 -0.04 1.64 1.57 2jjbB1 LEU 203 HG -0.30 0.01 0.10 -0.04 1.64 1.42 2jjbB1 LEU 203 HD13 -0.23 0.02 0.03 -0.04 0.93 0.71 2jjbB1 LEU 203 HD23 -0.91 -0.00 0.01 -0.04 0.89 -0.05 2jjbB1 SER 204 H 0.05 0.04 -0.37 -0.55 8.46 7.63 2jjbB1 SER 204 HA 0.04 0.15 0.37 -0.75 4.49 4.30 2jjbB1 SER 204 HB2 -0.02 -0.22 0.11 -0.04 3.95 3.78 2jjbB1 SER 204 HB3 0.01 0.05 0.03 -0.04 3.93 3.99 2jjbB1 ARG 205 H 0.09 0.43 -0.34 -0.55 8.46 8.08 2jjbB1 ARG 205 HA -0.02 0.18 0.81 -0.75 4.34 4.56 2jjbB1 ARG 205 HB2 0.02 -0.00 0.12 -0.04 1.90 2.00 2jjbB1 ARG 205 HB3 -0.01 -0.08 -0.09 -0.04 1.80 1.57 2jjbB1 ARG 205 HG2 0.09 -0.12 -0.04 -0.04 1.67 1.56 2jjbB1 ARG 205 HG3 0.05 0.07 -0.04 -0.04 1.67 1.72 2jjbB1 ARG 205 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.12 2jjbB1 ARG 205 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 2jjbB1 SER 206 H 0.05 0.10 0.12 -0.55 8.46 8.18 2jjbB1 SER 206 HA 0.17 0.31 0.86 -0.75 4.49 5.07 2jjbB1 SER 206 HB2 -0.14 0.01 0.02 -0.04 3.95 3.79 2jjbB1 SER 206 HB3 0.06 -0.01 0.19 -0.04 3.93 4.13 2jjbB1 GLN 207 H 0.60 0.30 0.19 -0.55 8.47 9.02 2jjbB1 GLN 207 HA 0.04 0.46 0.59 -0.75 4.36 4.70 2jjbB1 GLN 207 HB2 0.36 -0.03 -0.21 -0.04 2.15 2.23 2jjbB1 GLN 207 HB3 0.10 -0.11 0.12 -0.04 2.02 2.08 2jjbB1 GLN 207 HG2 -0.15 0.15 0.22 -0.04 2.40 2.58 2jjbB1 GLN 207 HG3 0.03 0.13 0.22 -0.04 2.39 2.72 2jjbB1 GLN 207 HE21 0.45 -0.10 0.10 -0.04 6.97 7.37 2jjbB1 GLN 207 HE22 0.07 0.17 0.13 -0.04 7.69 8.01 2jjbB1 PRO 208 HA 0.10 0.13 0.50 -0.51 4.44 4.65 2jjbB1 PRO 208 HB2 0.24 -0.09 0.05 -0.04 2.28 2.43 2jjbB1 PRO 208 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 2jjbB1 PRO 208 HG2 -1.82 -0.01 0.02 -0.04 2.03 0.18 2jjbB1 PRO 208 HG3 -0.65 0.13 0.02 -0.04 2.03 1.49 2jjbB1 PRO 208 HD2 -0.77 -0.11 0.17 -0.04 3.68 2.93 2jjbB1 PRO 208 HD3 -0.59 0.37 0.05 -0.04 3.65 3.44 2jjbB1 PRO 209 HA -0.11 0.02 0.33 -0.51 4.44 4.17 2jjbB1 PRO 209 HB2 -0.08 -0.06 0.05 -0.04 2.28 2.15 2jjbB1 PRO 209 HB3 0.18 0.10 0.11 -0.04 2.02 2.37 2jjbB1 PRO 209 HG2 -0.49 -0.01 0.07 -0.04 2.03 1.56 2jjbB1 PRO 209 HG3 -1.34 0.10 0.07 -0.04 2.03 0.82 2jjbB1 PRO 209 HD2 -0.33 0.02 0.19 -0.04 3.68 3.52 2jjbB1 PRO 209 HD3 -0.43 0.23 0.26 -0.04 3.65 3.68 2jjbB1 PHE 210 H -0.28 0.21 0.20 -0.55 8.34 7.91 2jjbB1 PHE 210 HA -0.07 0.26 0.96 -0.75 4.62 5.01 2jjbB1 PHE 210 HB2 -0.03 0.08 0.03 -0.04 3.15 3.20 2jjbB1 PHE 210 HB3 -0.14 -0.07 0.11 -0.04 3.06 2.91 2jjbB1 PHE 210 HD2 -0.52 0.11 -0.15 -0.04 7.28 6.67 2jjbB1 PHE 210 HE2 0.38 0.01 -0.10 -0.04 7.38 7.63 2jjbB1 PHE 210 HZ 0.74 -0.01 -0.08 -0.04 7.32 7.92 2jjbB1 PHE 211 H 0.59 0.15 0.00 -0.55 8.34 8.53 2jjbB1 PHE 211 HA 0.19 0.09 0.39 -0.75 4.62 4.52 2jjbB1 PHE 211 HB2 0.13 0.06 0.07 -0.04 3.15 3.37 2jjbB1 PHE 211 HB3 0.21 0.02 0.06 -0.04 3.06 3.30 2jjbB1 PHE 211 HD2 0.09 -0.01 -0.10 -0.04 7.28 7.23 2jjbB1 PHE 211 HE2 0.03 0.07 -0.12 -0.04 7.38 7.32 2jjbB1 PHE 211 HZ -0.08 0.04 -0.06 -0.04 7.32 7.18 2jjbB1 ALA 212 H 0.15 0.18 -0.16 -0.55 8.40 8.02 2jjbB1 ALA 212 HA -0.18 0.08 0.43 -0.75 4.34 3.92 2jjbB1 ALA 212 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 2jjbB1 LEU 213 H -0.05 0.15 -0.41 -0.55 8.37 7.50 2jjbB1 LEU 213 HA -0.02 0.07 0.45 -0.75 4.35 4.09 2jjbB1 LEU 213 HB2 -0.24 0.12 0.10 -0.04 1.64 1.58 2jjbB1 LEU 213 HB3 -0.23 0.01 -0.04 -0.04 1.64 1.34 2jjbB1 LEU 213 HG -0.14 0.02 -0.05 -0.04 1.64 1.44 2jjbB1 LEU 213 HD13 -0.26 -0.03 -0.02 -0.04 0.93 0.58 2jjbB1 LEU 213 HD23 -0.18 0.01 -0.04 -0.04 0.89 0.63 2jjbB1 MET 214 H 0.10 0.53 -0.06 -0.55 8.47 8.49 2jjbB1 MET 214 HA 0.28 0.03 0.50 -0.75 4.52 4.58 2jjbB1 MET 214 HB2 -0.01 0.19 0.18 -0.04 2.15 2.46 2jjbB1 MET 214 HB3 0.13 -0.04 -0.02 -0.04 2.03 2.07 2jjbB1 MET 214 HG2 0.36 -0.02 -0.04 -0.04 2.63 2.89 2jjbB1 MET 214 HG3 0.39 0.12 -0.05 -0.04 2.56 2.98 2jjbB1 MET 214 HE3 0.14 -0.03 -0.14 -0.04 2.10 2.04 2jjbB1 VAL 215 H -0.25 0.50 -0.20 -0.55 8.24 7.74 2jjbB1 VAL 215 HA -0.09 0.04 0.40 -0.75 4.13 3.72 2jjbB1 VAL 215 HB -0.20 0.12 0.08 -0.04 2.12 2.07 2jjbB1 VAL 215 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 2jjbB1 VAL 215 HG23 -0.71 0.05 -0.03 -0.04 0.95 0.22 2jjbB1 GLU 216 H -0.02 0.53 -0.13 -0.55 8.60 8.43 2jjbB1 GLU 216 HA 0.02 -0.01 0.45 -0.75 4.29 4.01 2jjbB1 GLU 216 HB2 0.02 0.00 0.16 -0.04 2.09 2.23 2jjbB1 GLU 216 HB3 0.04 0.00 -0.04 -0.04 1.99 1.95 2jjbB1 GLU 216 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 2jjbB1 GLU 216 HG3 -0.05 0.00 -0.03 -0.04 2.34 2.23 2jjbB1 LEU 217 H 0.15 0.64 -0.22 -0.55 8.37 8.39 2jjbB1 LEU 217 HA 0.21 0.05 0.47 -0.75 4.35 4.32 2jjbB1 LEU 217 HB2 0.22 0.04 0.08 -0.04 1.64 1.94 2jjbB1 LEU 217 HB3 0.17 0.14 0.15 -0.04 1.64 2.07 2jjbB1 LEU 217 HG 0.23 -0.02 -0.27 -0.04 1.64 1.53 2jjbB1 LEU 217 HD13 0.11 -0.00 -0.01 -0.04 0.93 0.99 2jjbB1 LEU 217 HD23 -0.16 0.02 -0.19 -0.04 0.89 0.52 2jjbB1 LEU 218 H 0.15 0.56 -0.13 -0.55 8.37 8.41 2jjbB1 LEU 218 HA 0.35 0.02 0.43 -0.75 4.35 4.40 2jjbB1 LEU 218 HB2 0.16 0.04 0.07 -0.04 1.64 1.88 2jjbB1 LEU 218 HB3 0.12 0.08 0.12 -0.04 1.64 1.92 2jjbB1 LEU 218 HG 0.13 -0.04 -0.09 -0.04 1.64 1.60 2jjbB1 LEU 218 HD13 0.23 -0.01 -0.00 -0.04 0.93 1.10 2jjbB1 LEU 218 HD23 0.19 0.00 -0.04 -0.04 0.89 1.01 2jjbB1 ALA 219 H 0.08 0.59 -0.22 -0.55 8.40 8.30 2jjbB1 ALA 219 HA 0.01 0.03 0.49 -0.75 4.34 4.11 2jjbB1 ALA 219 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2jjbB1 GLN 220 H 0.09 0.46 -0.33 -0.55 8.47 8.14 2jjbB1 GLN 220 HA 0.01 0.00 0.46 -0.75 4.36 4.08 2jjbB1 GLN 220 HB2 0.22 0.00 0.13 -0.04 2.15 2.46 2jjbB1 GLN 220 HB3 0.12 0.00 0.02 -0.04 2.02 2.12 2jjbB1 GLN 220 HG2 0.08 0.00 0.03 -0.04 2.40 2.48 2jjbB1 GLN 220 HG3 0.12 0.00 0.08 -0.04 2.39 2.55 2jjbB1 GLN 220 HE21 0.16 -0.02 -0.04 -0.04 6.97 7.04 2jjbB1 GLN 220 HE22 0.13 -0.02 -0.07 -0.04 7.69 7.68 2jjbB1 HIS 221 H -0.18 0.35 -0.25 -0.55 8.41 7.78 2jjbB1 HIS 221 HA -0.49 0.17 0.76 -0.75 4.63 4.32 2jjbB1 HIS 221 HB2 -2.48 -0.03 0.07 -0.04 3.26 0.79 2jjbB1 HIS 221 HB3 -0.88 0.06 0.11 -0.04 3.20 2.44 2jjbB1 HIS 221 HD2 -0.86 0.04 0.02 -0.04 6.97 6.12 2jjbB1 HIS 221 HE1 -0.25 -0.02 -0.01 -0.04 7.75 7.42 2jjbB1 GLU 222 H -0.12 0.34 0.13 -0.55 8.60 8.41 2jjbB1 GLU 222 HA -0.18 0.16 0.54 -0.75 4.29 4.06 2jjbB1 GLU 222 HB2 -0.01 -0.00 -0.03 -0.04 2.09 2.00 2jjbB1 GLU 222 HB3 -0.03 -0.09 -0.00 -0.04 1.99 1.82 2jjbB1 GLU 222 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 2jjbB1 GLU 222 HG3 0.00 0.09 -0.01 -0.04 2.34 2.38 2jjbB1 GLY 223 H -0.09 0.47 -0.05 -0.55 8.43 8.22 2jjbB1 GLY 223 HA2 -0.05 0.15 0.35 -0.51 4.01 3.96 2jjbB1 GLY 223 HA3 -0.06 0.07 0.70 -0.51 4.01 4.22 2jjbB1 ASP 224 H -0.03 0.23 0.17 -0.55 8.40 8.23 2jjbB1 ASP 224 HA -0.01 0.02 0.21 -0.75 4.63 4.09 2jjbB1 ASP 224 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 2jjbB1 ASP 224 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 2jjbB1 ALA 225 H -0.02 0.23 -0.34 -0.55 8.40 7.72 2jjbB1 ALA 225 HA -0.02 0.07 0.41 -0.75 4.34 4.05 2jjbB1 ALA 225 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 2jjbB1 ALA 226 H 0.01 0.41 -0.35 -0.55 8.40 7.93 2jjbB1 ALA 226 HA 0.11 0.07 0.28 -0.75 4.34 4.04 2jjbB1 ALA 226 HB3 0.09 0.02 -0.06 -0.04 1.41 1.42 2jjbB1 LEU 227 H 0.02 0.17 -0.19 -0.55 8.37 7.83 2jjbB1 LEU 227 HA 0.04 0.00 0.34 -0.75 4.35 3.98 2jjbB1 LEU 227 HB2 -0.00 0.14 0.10 -0.04 1.64 1.84 2jjbB1 LEU 227 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.54 2jjbB1 LEU 227 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 2jjbB1 LEU 227 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.75 2jjbB1 LEU 227 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 2jjbB1 LYS 228 H -0.00 0.60 -0.12 -0.55 8.42 8.34 2jjbB1 LYS 228 HA -0.00 0.04 0.39 -0.75 4.32 3.99 2jjbB1 LYS 228 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 2jjbB1 LYS 228 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.71 2jjbB1 LYS 228 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 2jjbB1 LYS 228 HG3 -0.01 -0.08 -0.11 -0.04 1.46 1.22 2jjbB1 LYS 228 HD2 -0.01 0.11 -0.07 -0.04 1.69 1.68 2jjbB1 LYS 228 HD3 -0.02 -0.11 -0.30 -0.04 1.68 1.21 2jjbB1 LYS 228 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2jjbB1 LYS 228 HE3 -0.01 0.05 0.00 -0.04 2.99 2.99 2jjbB1 GLN 229 H -0.05 0.57 -0.16 -0.55 8.47 8.29 2jjbB1 GLN 229 HA -0.14 0.05 0.39 -0.75 4.36 3.90 2jjbB1 GLN 229 HB2 -0.18 0.05 0.10 -0.04 2.15 2.09 2jjbB1 GLN 229 HB3 -0.40 0.02 0.08 -0.04 2.02 1.68 2jjbB1 GLN 229 HG2 -0.95 -0.03 -0.17 -0.04 2.40 1.21 2jjbB1 GLN 229 HG3 -0.29 -0.00 0.04 -0.04 2.39 2.10 2jjbB1 GLN 229 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.82 2jjbB1 GLN 229 HE22 -0.22 0.00 -0.04 -0.04 7.69 7.39 2jjbB1 TYR 230 H 0.05 0.39 -0.26 -0.55 8.29 7.92 2jjbB1 TYR 230 HA 0.12 0.13 0.73 -0.75 4.56 4.79 2jjbB1 TYR 230 HB2 0.02 0.15 0.05 -0.04 3.06 3.23 2jjbB1 TYR 230 HB3 0.16 -0.14 0.08 -0.04 2.98 3.04 2jjbB1 TYR 230 HD2 0.13 0.03 -0.00 -0.04 7.15 7.27 2jjbB1 TYR 230 HE2 0.11 0.00 -0.07 -0.04 6.85 6.85 2jjbB1 LEU 231 H 0.07 0.42 -0.23 -0.55 8.37 8.07 2jjbB1 LEU 231 HA 0.06 -0.07 0.49 -0.75 4.35 4.08 2jjbB1 LEU 231 HB2 0.02 0.13 0.07 -0.04 1.64 1.82 2jjbB1 LEU 231 HB3 0.03 0.15 0.07 -0.04 1.64 1.85 2jjbB1 LEU 231 HG 0.05 -0.02 -0.24 -0.04 1.64 1.39 2jjbB1 LEU 231 HD13 -0.02 -0.05 -0.02 -0.04 0.93 0.79 2jjbB1 LEU 231 HD23 0.03 0.02 -0.14 -0.04 0.89 0.75 2jjbB1 PRO 232 HA 0.09 0.05 0.35 -0.51 4.44 4.41 2jjbB1 PRO 232 HB2 0.07 0.04 -0.03 -0.04 2.28 2.33 2jjbB1 PRO 232 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 2jjbB1 PRO 232 HG2 0.03 0.11 0.04 -0.04 2.03 2.17 2jjbB1 PRO 232 HG3 0.04 0.01 0.02 -0.04 2.03 2.06 2jjbB1 PRO 232 HD2 0.06 0.24 -0.14 -0.04 3.68 3.81 2jjbB1 PRO 232 HD3 0.04 0.19 0.00 -0.04 3.65 3.84 2jjbB1 GLN 233 H 0.21 0.23 -0.21 -0.55 8.47 8.15 2jjbB1 GLN 233 HA 0.10 0.11 0.58 -0.75 4.36 4.39 2jjbB1 GLN 233 HB2 0.43 0.06 0.11 -0.04 2.15 2.71 2jjbB1 GLN 233 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 2jjbB1 GLN 233 HG2 0.13 0.02 0.06 -0.04 2.40 2.58 2jjbB1 GLN 233 HG3 0.08 0.03 -0.02 -0.04 2.39 2.45 2jjbB1 GLN 233 HE21 0.09 0.07 -0.00 -0.04 6.97 7.09 2jjbB1 GLN 233 HE22 0.11 0.02 -0.05 -0.04 7.69 7.73 2jjbB1 MET 234 H 0.32 0.66 -0.05 -0.55 8.47 8.86 2jjbB1 MET 234 HA 0.41 -0.06 0.47 -0.75 4.52 4.59 2jjbB1 MET 234 HB2 0.10 0.18 0.12 -0.04 2.15 2.51 2jjbB1 MET 234 HB3 0.08 -0.07 -0.01 -0.04 2.03 1.99 2jjbB1 MET 234 HG2 0.19 -0.13 -0.08 -0.04 2.63 2.56 2jjbB1 MET 234 HG3 0.20 0.23 -0.04 -0.04 2.56 2.91 2jjbB1 MET 234 HE3 0.01 0.00 -0.17 -0.04 2.10 1.90 2jjbB1 GLN 235 H 0.13 0.56 -0.23 -0.55 8.47 8.39 2jjbB1 GLN 235 HA 0.16 -0.01 0.45 -0.75 4.36 4.21 2jjbB1 GLN 235 HB2 0.12 0.17 0.15 -0.04 2.15 2.55 2jjbB1 GLN 235 HB3 0.17 -0.04 -0.02 -0.04 2.02 2.10 2jjbB1 GLN 235 HG2 0.12 -0.07 -0.00 -0.04 2.40 2.41 2jjbB1 GLN 235 HG3 0.05 0.16 0.02 -0.04 2.39 2.59 2jjbB1 GLN 235 HE21 0.16 -0.02 -0.05 -0.04 6.97 7.02 2jjbB1 GLN 235 HE22 0.35 -0.03 -0.05 -0.04 7.69 7.92 2jjbB1 LYS 236 H 0.14 0.40 -0.22 -0.55 8.42 8.19 2jjbB1 LYS 236 HA 0.12 0.02 0.36 -0.75 4.32 4.07 2jjbB1 LYS 236 HB2 0.07 0.08 0.13 -0.04 1.87 2.11 2jjbB1 LYS 236 HB3 0.06 0.03 0.12 -0.04 1.79 1.95 2jjbB1 LYS 236 HG2 0.02 0.05 -0.05 -0.04 1.46 1.43 2jjbB1 LYS 236 HG3 0.04 0.08 -0.10 -0.04 1.46 1.44 2jjbB1 LYS 236 HD2 0.07 -0.07 0.08 -0.04 1.69 1.74 2jjbB1 LYS 236 HD3 0.06 -0.04 0.02 -0.04 1.68 1.69 2jjbB1 LYS 236 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.93 2jjbB1 LYS 236 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2jjbB1 GLU 237 H 0.16 0.61 -0.09 -0.55 8.60 8.73 2jjbB1 GLU 237 HA 0.17 0.13 0.61 -0.75 4.29 4.45 2jjbB1 GLU 237 HB2 0.11 0.07 0.12 -0.04 2.09 2.34 2jjbB1 GLU 237 HB3 0.34 0.02 0.08 -0.04 1.99 2.39 2jjbB1 GLU 237 HG2 0.56 0.01 0.08 -0.04 2.34 2.94 2jjbB1 GLU 237 HG3 0.15 -0.05 0.09 -0.04 2.34 2.49 2jjbB1 TYR 238 H 0.37 0.56 -0.18 -0.55 8.29 8.49 2jjbB1 TYR 238 HA 0.32 -0.05 0.48 -0.75 4.56 4.55 2jjbB1 TYR 238 HB2 0.12 0.01 0.12 -0.04 3.06 3.28 2jjbB1 TYR 238 HB3 0.16 0.19 0.14 -0.04 2.98 3.43 2jjbB1 TYR 238 HD2 0.15 0.00 -0.04 -0.04 7.15 7.22 2jjbB1 TYR 238 HE2 0.10 0.00 -0.05 -0.04 6.85 6.87 2jjbB1 ALA 239 H 0.24 0.54 -0.18 -0.55 8.40 8.45 2jjbB1 ALA 239 HA -0.01 -0.04 0.36 -0.75 4.34 3.89 2jjbB1 ALA 239 HB3 0.10 0.03 0.08 -0.04 1.41 1.57 2jjbB1 TYR 240 H 0.21 0.50 -0.15 -0.55 8.29 8.31 2jjbB1 TYR 240 HA -0.09 0.01 0.58 -0.75 4.56 4.32 2jjbB1 TYR 240 HB2 -0.05 0.27 0.24 -0.04 3.06 3.47 2jjbB1 TYR 240 HB3 -0.08 0.11 0.33 -0.04 2.98 3.30 2jjbB1 TYR 240 HD2 -0.71 0.01 -0.01 -0.04 7.15 6.40 2jjbB1 TYR 240 HE2 -1.02 -0.03 -0.05 -0.04 6.85 5.71 2jjbB1 TRP 241 H 0.25 0.49 0.02 -0.55 7.97 8.18 2jjbB1 TRP 241 HA -0.32 -0.00 0.44 -0.75 4.62 3.99 2jjbB1 TRP 241 HB2 -0.04 0.07 0.18 -0.04 3.23 3.40 2jjbB1 TRP 241 HB3 -0.09 -0.04 0.05 -0.04 3.23 3.12 2jjbB1 TRP 241 HD1 0.24 0.14 -0.08 -0.04 7.22 7.48 2jjbB1 TRP 241 HE1 0.31 -0.13 0.04 -0.04 10.20 10.39 2jjbB1 TRP 241 HE3 -0.12 0.07 0.12 -0.04 7.59 7.61 2jjbB1 TRP 241 HZ2 0.30 0.08 0.13 -0.04 7.44 7.91 2jjbB1 TRP 241 HZ3 -0.11 0.07 -0.00 -0.04 7.13 7.04 2jjbB1 TRP 241 HH2 0.27 -0.01 -0.06 -0.04 7.19 7.35 2jjbB1 MET 242 H -0.09 0.51 -0.28 -0.55 8.47 8.07 2jjbB1 MET 242 HA -0.12 0.14 0.52 -0.75 4.52 4.31 2jjbB1 MET 242 HB2 -0.29 0.04 0.02 -0.04 2.15 1.88 2jjbB1 MET 242 HB3 -0.20 -0.11 0.11 -0.04 2.03 1.79 2jjbB1 MET 242 HG2 -0.84 0.17 0.01 -0.04 2.63 1.93 2jjbB1 MET 242 HG3 -0.80 -0.08 -0.05 -0.04 2.56 1.59 2jjbB1 MET 242 HE3 -0.07 -0.01 -0.08 -0.04 2.10 1.90 2jjbB1 ASP 243 H -0.19 0.38 -0.55 -0.55 8.40 7.49 2jjbB1 ASP 243 HA -0.09 -0.07 0.33 -0.75 4.63 4.05 2jjbB1 ASP 243 HB2 -0.14 0.18 0.25 -0.04 2.71 2.96 2jjbB1 ASP 243 HB3 -0.21 -0.06 0.13 -0.04 2.70 2.52 2jjbB1 GLY 244 H -0.07 0.09 0.20 -0.55 8.43 8.10 2jjbB1 GLY 244 HA2 -0.07 -0.03 0.33 -0.51 4.01 3.73 2jjbB1 GLY 244 HA3 -0.10 0.17 0.53 -0.51 4.01 4.10 2jjbB1 VAL 245 H -0.09 0.57 -0.08 -0.55 8.24 8.09 2jjbB1 VAL 245 HA -0.08 0.07 0.22 -0.75 4.13 3.59 2jjbB1 VAL 245 HB -0.09 0.19 0.08 -0.04 2.12 2.26 2jjbB1 VAL 245 HG13 -0.06 -0.02 -0.04 -0.04 0.97 0.81 2jjbB1 VAL 245 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.80 2jjbB1 GLU 246 H -0.04 0.04 -0.22 -0.55 8.60 7.83 2jjbB1 GLU 246 HA -0.03 0.08 0.31 -0.75 4.29 3.90 2jjbB1 GLU 246 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.99 2jjbB1 GLU 246 HB3 -0.02 0.03 0.01 -0.04 1.99 1.97 2jjbB1 GLU 246 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 2jjbB1 GLU 246 HG3 -0.02 0.02 0.01 -0.04 2.34 2.32 2jjbB1 ASN 247 H -0.04 0.22 -0.36 -0.55 8.53 7.80 2jjbB1 ASN 247 HA -0.03 0.20 0.82 -0.75 4.76 5.00 2jjbB1 ASN 247 HB2 -0.04 0.05 -0.00 -0.04 2.88 2.85 2jjbB1 ASN 247 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.80 2jjbB1 ASN 247 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 2jjbB1 ASN 247 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.65 2jjbB1 LEU 248 H -0.05 0.30 -0.28 -0.55 8.37 7.80 2jjbB1 LEU 248 HA -0.06 0.00 0.53 -0.75 4.35 4.07 2jjbB1 LEU 248 HB2 -0.08 0.02 -0.08 -0.04 1.64 1.45 2jjbB1 LEU 248 HB3 -0.06 0.07 0.00 -0.04 1.64 1.61 2jjbB1 LEU 248 HG -0.07 0.13 -0.35 -0.04 1.64 1.32 2jjbB1 LEU 248 HD13 -0.09 -0.06 -0.33 -0.04 0.93 0.41 2jjbB1 LEU 248 HD23 -0.10 0.00 -0.32 -0.04 0.89 0.43 2jjbB1 GLN 249 H -0.04 0.09 0.11 -0.55 8.47 8.08 2jjbB1 GLN 249 HA -0.03 0.11 0.62 -0.75 4.36 4.30 2jjbB1 GLN 249 HB2 -0.03 -0.02 0.01 -0.04 2.15 2.07 2jjbB1 GLN 249 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 2jjbB1 GLN 249 HG2 -0.03 0.04 0.04 -0.04 2.40 2.41 2jjbB1 GLN 249 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 2jjbB1 GLN 249 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.80 2jjbB1 GLN 249 HE22 -0.02 0.08 -0.05 -0.04 7.69 7.65 2jjbB1 ALA 250 H -0.02 0.08 0.11 -0.55 8.40 8.02 2jjbB1 ALA 250 HA -0.03 0.07 0.28 -0.75 4.34 3.90 2jjbB1 ALA 250 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2jjbB1 GLY 251 H -0.04 0.49 -0.07 -0.55 8.43 8.27 2jjbB1 GLY 251 HA2 -0.00 -0.13 0.33 -0.51 4.01 3.70 2jjbB1 GLY 251 HA3 0.01 0.04 0.48 -0.51 4.01 4.02 2jjbB1 GLN 252 H -0.04 0.46 -0.11 -0.55 8.47 8.23 2jjbB1 GLN 252 HA -0.04 0.15 0.91 -0.75 4.36 4.62 2jjbB1 GLN 252 HB2 -0.05 0.09 0.03 -0.04 2.15 2.17 2jjbB1 GLN 252 HB3 -0.06 0.00 0.11 -0.04 2.02 2.03 2jjbB1 GLN 252 HG2 -0.03 -0.00 0.01 -0.04 2.40 2.34 2jjbB1 GLN 252 HG3 -0.02 0.05 -0.28 -0.04 2.39 2.10 2jjbB1 GLN 252 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 2jjbB1 GLN 252 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 2jjbB1 GLN 253 H -0.09 0.22 0.20 -0.55 8.47 8.25 2jjbB1 GLN 253 HA -0.14 0.20 0.81 -0.75 4.36 4.48 2jjbB1 GLN 253 HB2 -0.14 -0.07 -0.01 -0.04 2.15 1.89 2jjbB1 GLN 253 HB3 -0.18 0.13 0.03 -0.04 2.02 1.95 2jjbB1 GLN 253 HG2 -0.07 0.02 -0.11 -0.04 2.40 2.19 2jjbB1 GLN 253 HG3 -0.08 0.04 -0.28 -0.04 2.39 2.03 2jjbB1 GLN 253 HE21 -0.04 0.10 -0.11 -0.04 6.97 6.88 2jjbB1 GLN 253 HE22 -0.06 0.02 -0.38 -0.04 7.69 7.23 2jjbB1 GLU 254 H -0.26 0.71 0.18 -0.55 8.60 8.68 2jjbB1 GLU 254 HA -0.42 0.02 0.35 -0.75 4.29 3.49 2jjbB1 GLU 254 HB2 -0.23 -0.04 0.06 -0.04 2.09 1.83 2jjbB1 GLU 254 HB3 -0.18 0.11 0.07 -0.04 1.99 1.95 2jjbB1 GLU 254 HG2 -0.13 0.01 -0.14 -0.04 2.34 2.04 2jjbB1 GLU 254 HG3 -0.17 -0.03 -0.15 -0.04 2.34 1.95 2jjbB1 LYS 255 H -0.93 0.10 0.08 -0.55 8.42 7.12 2jjbB1 LYS 255 HA -1.97 0.03 0.31 -0.75 4.32 1.93 2jjbB1 LYS 255 HB2 -0.37 0.21 -0.07 -0.04 1.87 1.59 2jjbB1 LYS 255 HB3 -0.39 0.01 0.19 -0.04 1.79 1.56 2jjbB1 LYS 255 HG2 -0.16 0.00 0.03 -0.04 1.46 1.29 2jjbB1 LYS 255 HG3 -0.28 -0.06 -0.04 -0.04 1.46 1.04 2jjbB1 LYS 255 HD2 -0.16 0.04 -0.10 -0.04 1.69 1.43 2jjbB1 LYS 255 HD3 -0.18 0.05 0.00 -0.04 1.68 1.51 2jjbB1 LYS 255 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2jjbB1 LYS 255 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2jjbB1 ARG 256 H -0.36 0.21 0.25 -0.55 8.46 8.00 2jjbB1 ARG 256 HA -0.10 0.00 0.51 -0.75 4.34 4.00 2jjbB1 ARG 256 HB2 -0.29 0.00 0.26 -0.04 1.90 1.83 2jjbB1 ARG 256 HB3 0.12 0.00 0.34 -0.04 1.80 2.22 2jjbB1 ARG 256 HG2 0.06 0.01 0.18 -0.04 1.67 1.88 2jjbB1 ARG 256 HG3 0.00 0.00 -0.07 -0.04 1.67 1.56 2jjbB1 ARG 256 HD2 -1.11 0.00 0.04 -0.04 3.22 2.11 2jjbB1 ARG 256 HD3 -0.82 -0.11 0.06 -0.04 3.22 2.31 2jjbB1 VAL 257 H -0.27 0.70 -0.15 -0.55 8.24 7.97 2jjbB1 VAL 257 HA -0.10 0.22 1.15 -0.75 4.13 4.65 2jjbB1 VAL 257 HB -0.16 -0.01 -0.01 -0.04 2.12 1.91 2jjbB1 VAL 257 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.66 2jjbB1 VAL 257 HG23 -0.13 -0.00 -0.15 -0.04 0.95 0.62 2jjbB1 VAL 258 H -0.09 0.78 0.35 -0.55 8.24 8.72 2jjbB1 VAL 258 HA -0.11 0.21 0.91 -0.75 4.13 4.38 2jjbB1 VAL 258 HB -0.08 0.05 -0.04 -0.04 2.12 2.01 2jjbB1 VAL 258 HG13 -0.07 0.01 -0.35 -0.04 0.97 0.51 2jjbB1 VAL 258 HG23 -0.09 -0.04 -0.28 -0.04 0.95 0.50 2jjbB1 LYS 259 H -0.09 0.77 0.19 -0.55 8.42 8.74 2jjbB1 LYS 259 HA -0.09 0.32 0.92 -0.75 4.32 4.71 2jjbB1 LYS 259 HB2 -0.07 -0.01 -0.17 -0.04 1.87 1.58 2jjbB1 LYS 259 HB3 -0.06 0.06 -0.02 -0.04 1.79 1.73 2jjbB1 LYS 259 HG2 -0.05 -0.08 -0.18 -0.04 1.46 1.11 2jjbB1 LYS 259 HG3 -0.05 0.12 -0.20 -0.04 1.46 1.29 2jjbB1 LYS 259 HD2 -0.05 0.04 -0.17 -0.04 1.69 1.47 2jjbB1 LYS 259 HD3 -0.04 -0.06 -0.57 -0.04 1.68 0.98 2jjbB1 LYS 259 HE2 -0.02 -0.13 -0.03 -0.04 2.99 2.76 2jjbB1 LYS 259 HE3 -0.03 0.09 -0.01 -0.04 2.99 3.00 2jjbB1 LEU 260 H -0.15 0.62 0.09 -0.55 8.37 8.38 2jjbB1 LEU 260 HA -0.10 0.18 0.57 -0.75 4.35 4.24 2jjbB1 LEU 260 HB2 -0.33 -0.09 0.07 -0.04 1.64 1.24 2jjbB1 LEU 260 HB3 -0.31 -0.06 0.13 -0.04 1.64 1.36 2jjbB1 LEU 260 HG -0.33 0.12 -0.12 -0.04 1.64 1.27 2jjbB1 LEU 260 HD13 -1.25 -0.00 -0.08 -0.04 0.93 -0.45 2jjbB1 LEU 260 HD23 -0.15 0.02 -0.17 -0.04 0.89 0.54 2jjbB1 GLN 261 H -0.01 0.20 0.16 -0.55 8.47 8.27 2jjbB1 GLN 261 HA 0.00 0.11 0.19 -0.75 4.36 3.91 2jjbB1 GLN 261 HB2 0.06 -0.02 0.11 -0.04 2.15 2.26 2jjbB1 GLN 261 HB3 0.03 0.05 0.04 -0.04 2.02 2.11 2jjbB1 GLN 261 HG2 0.05 0.06 -0.00 -0.04 2.40 2.47 2jjbB1 GLN 261 HG3 0.10 -0.03 0.12 -0.04 2.39 2.53 2jjbB1 GLN 261 HE21 0.03 0.02 0.03 -0.04 6.97 7.00 2jjbB1 GLN 261 HE22 0.19 -0.03 0.05 -0.04 7.69 7.86 2jjbB1 ASP 262 H 0.01 0.01 -0.22 -0.55 8.40 7.66 2jjbB1 ASP 262 HA 0.02 0.19 0.57 -0.75 4.63 4.66 2jjbB1 ASP 262 HB2 0.05 0.05 0.12 -0.04 2.71 2.90 2jjbB1 ASP 262 HB3 0.08 0.00 0.05 -0.04 2.70 2.80 2jjbB1 GLY 263 H -0.03 0.57 -0.55 -0.55 8.43 7.88 2jjbB1 GLY 263 HA2 -0.03 0.06 0.22 -0.51 4.01 3.76 2jjbB1 GLY 263 HA3 -0.01 0.15 0.64 -0.51 4.01 4.28 2jjbB1 THR 264 H -0.04 -0.07 -0.34 -0.55 8.28 7.27 2jjbB1 THR 264 HA -0.01 0.07 0.35 -0.75 4.39 4.05 2jjbB1 THR 264 HB -0.25 -0.14 0.03 -0.04 4.32 3.92 2jjbB1 THR 264 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.01 2jjbB1 LEU 265 H -0.02 0.13 0.18 -0.55 8.37 8.12 2jjbB1 LEU 265 HA -0.07 0.34 1.06 -0.75 4.35 4.93 2jjbB1 LEU 265 HB2 -0.00 -0.09 0.16 -0.04 1.64 1.66 2jjbB1 LEU 265 HB3 -0.03 0.02 0.03 -0.04 1.64 1.63 2jjbB1 LEU 265 HG -0.03 0.16 -0.06 -0.04 1.64 1.68 2jjbB1 LEU 265 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 2jjbB1 LEU 265 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 2jjbB1 LEU 266 H -0.08 0.69 0.35 -0.55 8.37 8.79 2jjbB1 LEU 266 HA -0.04 0.10 0.71 -0.75 4.35 4.36 2jjbB1 LEU 266 HB2 -0.09 0.01 -0.08 -0.04 1.64 1.43 2jjbB1 LEU 266 HB3 -0.06 0.00 0.06 -0.04 1.64 1.60 2jjbB1 LEU 266 HG -0.09 -0.07 -0.65 -0.04 1.64 0.78 2jjbB1 LEU 266 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 2jjbB1 LEU 266 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.84 2jjbB1 ASN 267 H -0.08 0.06 0.16 -0.55 8.53 8.12 2jjbB1 ASN 267 HA -0.06 0.37 1.19 -0.75 4.76 5.51 2jjbB1 ASN 267 HB2 -0.16 -0.17 0.03 -0.04 2.88 2.54 2jjbB1 ASN 267 HB3 -0.01 0.10 0.14 -0.04 2.79 2.98 2jjbB1 ASN 267 HD21 0.02 -0.04 -0.25 -0.04 7.03 6.72 2jjbB1 ASN 267 HD22 0.09 0.34 0.11 -0.04 7.74 8.24 2jjbB1 ARG 268 H -0.04 0.62 0.24 -0.55 8.46 8.73 2jjbB1 ARG 268 HA -0.16 0.05 0.79 -0.75 4.34 4.27 2jjbB1 ARG 268 HB2 0.00 0.10 0.08 -0.04 1.90 2.05 2jjbB1 ARG 268 HB3 -0.04 -0.04 -0.26 -0.04 1.80 1.42 2jjbB1 ARG 268 HG2 -0.07 -0.07 -0.35 -0.04 1.67 1.14 2jjbB1 ARG 268 HG3 0.06 -0.02 -0.49 -0.04 1.67 1.18 2jjbB1 ARG 268 HD2 0.10 0.02 -0.03 -0.04 3.22 3.27 2jjbB1 ARG 268 HD3 -0.03 -0.05 -0.17 -0.04 3.22 2.93 2jjbB1 TYR 269 H -0.06 0.14 0.15 -0.55 8.29 7.97 2jjbB1 TYR 269 HA 0.18 0.12 0.76 -0.75 4.56 4.86 2jjbB1 TYR 269 HB2 -0.24 -0.02 0.04 -0.04 3.06 2.81 2jjbB1 TYR 269 HB3 -0.09 0.07 -0.05 -0.04 2.98 2.86 2jjbB1 TYR 269 HD2 -0.02 0.03 -0.06 -0.04 7.15 7.06 2jjbB1 TYR 269 HE2 -0.04 -0.06 -0.11 -0.04 6.85 6.60 2jjbB1 TRP 270 H 0.27 0.22 0.14 -0.55 7.97 8.06 2jjbB1 TRP 270 HA -0.03 0.07 0.68 -0.75 4.62 4.58 2jjbB1 TRP 270 HB2 -0.06 0.20 -0.47 -0.04 3.23 2.86 2jjbB1 TRP 270 HB3 -0.11 -0.06 -0.18 -0.04 3.23 2.83 2jjbB1 TRP 270 HD1 -0.13 -0.03 -0.30 -0.04 7.22 6.73 2jjbB1 TRP 270 HE1 -0.06 -0.02 -0.08 -0.04 10.20 10.01 2jjbB1 TRP 270 HE3 -0.05 0.06 0.02 -0.04 7.59 7.58 2jjbB1 TRP 270 HZ2 -0.03 -0.02 -0.00 -0.04 7.44 7.35 2jjbB1 TRP 270 HZ3 -0.03 -0.04 -0.02 -0.04 7.13 6.99 2jjbB1 TRP 270 HH2 -0.02 -0.04 -0.02 -0.04 7.19 7.07 2jjbB1 ASP 271 H -0.65 0.23 0.15 -0.55 8.40 7.58 2jjbB1 ASP 271 HA -0.15 0.30 0.86 -0.75 4.63 4.89 2jjbB1 ASP 271 HB2 -0.13 -0.01 -0.23 -0.04 2.71 2.30 2jjbB1 ASP 271 HB3 -0.27 0.07 0.05 -0.04 2.70 2.51 2jjbB1 ASP 272 H -0.10 0.71 0.28 -0.55 8.40 8.74 2jjbB1 ASP 272 HA -0.07 0.08 0.48 -0.75 4.63 4.37 2jjbB1 ASP 272 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 2jjbB1 ASP 272 HB3 0.05 -0.03 0.13 -0.04 2.70 2.82 2jjbB1 ARG 273 H -0.14 0.03 -0.29 -0.55 8.46 7.50 2jjbB1 ARG 273 HA -0.04 0.24 0.89 -0.75 4.34 4.67 2jjbB1 ARG 273 HB2 -0.03 -0.01 -0.02 -0.04 1.90 1.80 2jjbB1 ARG 273 HB3 -0.02 -0.11 0.04 -0.04 1.80 1.67 2jjbB1 ARG 273 HG2 -0.00 0.09 -0.07 -0.04 1.67 1.65 2jjbB1 ARG 273 HG3 -0.01 -0.04 -0.15 -0.04 1.67 1.43 2jjbB1 ARG 273 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 2jjbB1 ARG 273 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2jjbB1 ASP 274 H -0.02 0.13 0.04 -0.55 8.40 8.00 2jjbB1 ASP 274 HA -0.03 0.17 0.65 -0.75 4.63 4.66 2jjbB1 ASP 274 HB2 0.00 0.01 0.14 -0.04 2.71 2.83 2jjbB1 ASP 274 HB3 -0.06 0.09 -0.21 -0.04 2.70 2.48 2jjbB1 THR 275 H -0.04 0.17 -0.11 -0.55 8.28 7.76 2jjbB1 THR 275 HA -0.23 0.18 0.74 -0.75 4.39 4.32 2jjbB1 THR 275 HB -0.10 0.08 0.06 -0.04 4.32 4.32 2jjbB1 THR 275 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 2jjbB1 PRO 276 HA -0.55 0.02 0.39 -0.51 4.44 3.80 2jjbB1 PRO 276 HB2 -1.15 0.02 -0.16 -0.04 2.28 0.95 2jjbB1 PRO 276 HB3 -0.81 0.02 0.04 -0.04 2.02 1.23 2jjbB1 PRO 276 HG2 -1.70 0.05 0.01 -0.04 2.03 0.34 2jjbB1 PRO 276 HG3 -1.19 0.05 0.01 -0.04 2.03 0.86 2jjbB1 PRO 276 HD2 -0.48 0.09 0.10 -0.04 3.68 3.35 2jjbB1 PRO 276 HD3 -0.87 0.14 0.15 -0.04 3.65 3.03 2jjbB1 ARG 277 H -0.01 0.08 0.06 -0.55 8.46 8.04 2jjbB1 ARG 277 HA 0.11 0.22 0.56 -0.75 4.34 4.48 2jjbB1 ARG 277 HB2 0.15 -0.08 0.04 -0.04 1.90 1.96 2jjbB1 ARG 277 HB3 0.15 -0.04 -0.03 -0.04 1.80 1.85 2jjbB1 ARG 277 HG2 0.13 0.10 0.01 -0.04 1.67 1.87 2jjbB1 ARG 277 HG3 0.10 0.02 0.01 -0.04 1.67 1.76 2jjbB1 ARG 277 HD2 0.21 0.01 -0.05 -0.04 3.22 3.34 2jjbB1 ARG 277 HD3 0.18 0.05 -0.12 -0.04 3.22 3.29 2jjbB1 PRO 278 HA 0.60 0.07 0.38 -0.51 4.44 4.98 2jjbB1 PRO 278 HB2 -0.36 0.04 0.09 -0.04 2.28 2.01 2jjbB1 PRO 278 HB3 -0.43 0.02 0.11 -0.04 2.02 1.68 2jjbB1 PRO 278 HG2 -0.04 0.03 0.14 -0.04 2.03 2.13 2jjbB1 PRO 278 HG3 -0.06 -0.00 0.08 -0.04 2.03 2.01 2jjbB1 PRO 278 HD2 0.09 0.14 0.25 -0.04 3.68 4.11 2jjbB1 PRO 278 HD3 0.14 0.33 0.26 -0.04 3.65 4.34 2jjbB1 GLU 279 H -0.14 0.14 -0.27 -0.55 8.60 7.78 2jjbB1 GLU 279 HA -0.09 0.19 0.26 -0.75 4.29 3.90 2jjbB1 GLU 279 HB2 -0.04 0.01 0.05 -0.04 2.09 2.07 2jjbB1 GLU 279 HB3 -0.69 0.03 0.00 -0.04 1.99 1.30 2jjbB1 GLU 279 HG2 0.17 0.01 -0.39 -0.04 2.34 2.09 2jjbB1 GLU 279 HG3 0.30 0.04 -0.10 -0.04 2.34 2.54 2jjbB1 SER 280 H 0.18 0.35 -0.60 -0.55 8.46 7.84 2jjbB1 SER 280 HA 0.16 0.10 0.54 -0.75 4.49 4.54 2jjbB1 SER 280 HB2 0.18 -0.02 0.05 -0.04 3.95 4.13 2jjbB1 SER 280 HB3 0.19 -0.03 0.13 -0.04 3.93 4.18 2jjbB1 TRP 281 H 0.34 0.29 -0.12 -0.55 7.97 7.93 2jjbB1 TRP 281 HA 0.04 0.09 0.03 -0.75 4.62 4.02 2jjbB1 TRP 281 HB2 0.14 0.20 0.12 -0.04 3.23 3.65 2jjbB1 TRP 281 HB3 -0.02 -0.06 0.12 -0.04 3.23 3.24 2jjbB1 TRP 281 HD1 -0.05 0.01 -0.18 -0.04 7.22 6.96 2jjbB1 TRP 281 HE1 0.01 0.04 -0.02 -0.04 10.20 10.19 2jjbB1 TRP 281 HE3 0.16 0.00 -0.48 -0.04 7.59 7.24 2jjbB1 TRP 281 HZ2 0.07 0.02 -0.04 -0.04 7.44 7.44 2jjbB1 TRP 281 HZ3 -0.01 0.08 -0.13 -0.04 7.13 7.03 2jjbB1 TRP 281 HH2 0.03 0.02 -0.06 -0.04 7.19 7.14 2jjbB1 VAL 282 H 0.24 0.14 -0.04 -0.55 8.24 8.04 2jjbB1 VAL 282 HA 0.00 0.10 0.41 -0.75 4.13 3.88 2jjbB1 VAL 282 HB 0.06 0.05 0.01 -0.04 2.12 2.20 2jjbB1 VAL 282 HG13 0.16 0.04 -0.10 -0.04 0.97 1.03 2jjbB1 VAL 282 HG23 0.09 0.01 -0.04 -0.04 0.95 0.96 2jjbB1 GLU 283 H 0.09 0.07 -0.29 -0.55 8.60 7.92 2jjbB1 GLU 283 HA 0.05 0.09 0.40 -0.75 4.29 4.07 2jjbB1 GLU 283 HB2 0.12 0.08 0.09 -0.04 2.09 2.34 2jjbB1 GLU 283 HB3 0.11 -0.00 -0.02 -0.04 1.99 2.04 2jjbB1 GLU 283 HG2 0.13 0.04 0.02 -0.04 2.34 2.48 2jjbB1 GLU 283 HG3 0.09 0.04 0.01 -0.04 2.34 2.44 2jjbB1 ASP 284 H 0.02 0.55 -0.13 -0.55 8.40 8.30 2jjbB1 ASP 284 HA 0.05 0.02 0.32 -0.75 4.63 4.26 2jjbB1 ASP 284 HB2 -0.13 0.13 0.12 -0.04 2.71 2.78 2jjbB1 ASP 284 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.67 2jjbB1 ILE 285 H -0.17 0.47 -0.09 -0.55 8.25 7.91 2jjbB1 ILE 285 HA 0.09 0.01 0.45 -0.75 4.18 3.97 2jjbB1 ILE 285 HB -0.15 0.09 0.14 -0.04 1.89 1.92 2jjbB1 ILE 285 HG12 -0.35 -0.03 0.03 -0.04 1.49 1.10 2jjbB1 ILE 285 HG13 -0.70 -0.03 0.06 -0.04 1.21 0.51 2jjbB1 ILE 285 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.76 2jjbB1 ILE 285 HD13 -0.69 -0.00 -0.06 -0.04 0.88 0.08 2jjbB1 ALA 286 H -0.02 0.53 -0.17 -0.55 8.40 8.20 2jjbB1 ALA 286 HA -0.00 0.03 0.46 -0.75 4.34 4.08 2jjbB1 ALA 286 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2jjbB1 THR 287 H 0.00 0.64 -0.06 -0.55 8.28 8.31 2jjbB1 THR 287 HA -0.03 -0.01 0.44 -0.75 4.39 4.04 2jjbB1 THR 287 HB -0.03 0.11 0.13 -0.04 4.32 4.49 2jjbB1 THR 287 HG23 -0.11 -0.04 -0.22 -0.04 1.22 0.81 2jjbB1 ALA 288 H -0.03 0.55 -0.12 -0.55 8.40 8.25 2jjbB1 ALA 288 HA -0.16 0.05 0.41 -0.75 4.34 3.88 2jjbB1 ALA 288 HB3 -0.38 -0.02 0.10 -0.04 1.41 1.07 2jjbB1 LYS 289 H -0.04 0.57 -0.15 -0.55 8.42 8.25 2jjbB1 LYS 289 HA -0.04 -0.01 0.37 -0.75 4.32 3.89 2jjbB1 LYS 289 HB2 -0.01 0.04 0.12 -0.04 1.87 1.97 2jjbB1 LYS 289 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 2jjbB1 LYS 289 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 2jjbB1 LYS 289 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.43 2jjbB1 LYS 289 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2jjbB1 LYS 289 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2jjbB1 LYS 289 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2jjbB1 LYS 289 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2jjbB1 SER 290 H -0.03 0.39 -0.46 -0.55 8.46 7.81 2jjbB1 SER 290 HA -0.02 0.06 0.44 -0.75 4.49 4.22 2jjbB1 SER 290 HB2 -0.01 -0.09 0.15 -0.04 3.95 3.96 2jjbB1 SER 290 HB3 -0.01 0.00 0.09 -0.04 3.93 3.96 2jjbB1 ASN 291 H -0.05 0.44 -0.59 -0.55 8.53 7.78 2jjbB1 ASN 291 HA -0.03 0.13 0.75 -0.75 4.76 4.86 2jjbB1 ASN 291 HB2 -0.04 -0.03 -0.06 -0.04 2.88 2.71 2jjbB1 ASN 291 HB3 -0.06 0.08 0.23 -0.04 2.79 2.99 2jjbB1 ASN 291 HD21 -0.03 -0.04 -0.06 -0.04 7.03 6.87 2jjbB1 ASN 291 HD22 -0.04 0.29 -0.04 -0.04 7.74 7.91 2jjbB1 PRO 292 HA -0.04 0.19 0.68 -0.51 4.44 4.75 2jjbB1 PRO 292 HB2 -0.02 -0.02 0.11 -0.04 2.28 2.32 2jjbB1 PRO 292 HB3 -0.02 0.04 0.15 -0.04 2.02 2.14 2jjbB1 PRO 292 HG2 -0.01 -0.02 -0.00 -0.04 2.03 1.95 2jjbB1 PRO 292 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2jjbB1 PRO 292 HD2 -0.02 0.12 -0.09 -0.04 3.68 3.65 2jjbB1 PRO 292 HD3 -0.02 0.44 -0.07 -0.04 3.65 3.95 2jjbB1 ASN 293 H -0.03 0.02 -0.67 -0.55 8.53 7.31 2jjbB1 ASN 293 HA -0.02 0.00 0.80 -0.75 4.76 4.78 2jjbB1 ASN 293 HB2 -0.02 0.00 0.00 -0.04 2.88 2.82 2jjbB1 ASN 293 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 2jjbB1 ASN 293 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 2jjbB1 ASN 293 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 2jjbB1 ARG 294 H -0.05 0.48 -0.10 -0.55 8.46 8.24 2jjbB1 ARG 294 HA -0.03 0.20 0.76 -0.75 4.34 4.52 2jjbB1 ARG 294 HB2 -0.07 0.06 0.07 -0.04 1.90 1.91 2jjbB1 ARG 294 HB3 -0.06 0.00 -0.01 -0.04 1.80 1.68 2jjbB1 ARG 294 HG2 -0.03 0.01 0.04 -0.04 1.67 1.65 2jjbB1 ARG 294 HG3 -0.03 -0.06 -0.24 -0.04 1.67 1.29 2jjbB1 ARG 294 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 2jjbB1 ARG 294 HD3 -0.05 0.08 0.04 -0.04 3.22 3.24 2jjbB1 PRO 295 HA -0.05 0.09 0.57 -0.51 4.44 4.54 2jjbB1 PRO 295 HB2 -0.04 -0.21 0.09 -0.04 2.28 2.08 2jjbB1 PRO 295 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 2jjbB1 PRO 295 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 2jjbB1 PRO 295 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 2jjbB1 PRO 295 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 2jjbB1 PRO 295 HD3 -0.02 0.23 0.08 -0.04 3.65 3.90 2jjbB1 ALA 296 H -0.10 0.20 0.22 -0.55 8.40 8.17 2jjbB1 ALA 296 HA -0.37 0.16 0.43 -0.75 4.34 3.81 2jjbB1 ALA 296 HB3 -0.27 0.03 0.11 -0.04 1.41 1.24 2jjbB1 THR 297 H -0.07 0.10 -0.16 -0.55 8.28 7.60 2jjbB1 THR 297 HA 0.11 0.28 0.35 -0.75 4.39 4.38 2jjbB1 THR 297 HB 0.02 0.04 0.01 -0.04 4.32 4.35 2jjbB1 THR 297 HG23 0.06 0.03 0.07 -0.04 1.22 1.34 2jjbB1 GLU 298 H -0.08 0.18 -0.31 -0.55 8.60 7.85 2jjbB1 GLU 298 HA -0.05 0.00 0.51 -0.75 4.29 4.00 2jjbB1 GLU 298 HB2 -0.06 0.00 0.07 -0.04 2.09 2.06 2jjbB1 GLU 298 HB3 -0.03 0.00 0.03 -0.04 1.99 1.96 2jjbB1 GLU 298 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2jjbB1 GLU 298 HG3 -0.02 -0.11 0.04 -0.04 2.34 2.21 2jjbB1 ILE 299 H -0.19 0.41 -0.19 -0.55 8.25 7.72 2jjbB1 ILE 299 HA -0.11 0.10 0.45 -0.75 4.18 3.87 2jjbB1 ILE 299 HB -0.40 0.09 0.16 -0.04 1.89 1.70 2jjbB1 ILE 299 HG12 -0.11 0.08 0.03 -0.04 1.49 1.45 2jjbB1 ILE 299 HG13 -0.14 -0.01 -0.00 -0.04 1.21 1.02 2jjbB1 ILE 299 HG23 -0.16 -0.02 -0.19 -0.04 0.93 0.51 2jjbB1 ILE 299 HD13 -0.14 0.00 0.06 -0.04 0.88 0.76 2jjbB1 TYR 300 H -0.37 0.73 -0.05 -0.55 8.29 8.04 2jjbB1 TYR 300 HA -0.07 -0.05 0.34 -0.75 4.56 4.03 2jjbB1 TYR 300 HB2 -0.08 0.19 -0.31 -0.04 3.06 2.83 2jjbB1 TYR 300 HB3 -0.07 0.11 -0.51 -0.04 2.98 2.46 2jjbB1 TYR 300 HD2 -0.09 0.09 -0.16 -0.04 7.15 6.96 2jjbB1 TYR 300 HE2 -0.13 0.05 -0.25 -0.04 6.85 6.49 2jjbB1 ARG 301 H -0.03 0.52 -0.28 -0.55 8.46 8.11 2jjbB1 ARG 301 HA -0.18 0.16 0.48 -0.75 4.34 4.05 2jjbB1 ARG 301 HB2 -0.18 0.04 0.13 -0.04 1.90 1.85 2jjbB1 ARG 301 HB3 -0.13 0.05 0.20 -0.04 1.80 1.87 2jjbB1 ARG 301 HG2 -0.33 -0.02 -0.02 -0.04 1.67 1.26 2jjbB1 ARG 301 HG3 -0.48 -0.13 -0.11 -0.04 1.67 0.91 2jjbB1 ARG 301 HD2 -2.21 -0.02 0.04 -0.04 3.22 0.99 2jjbB1 ARG 301 HD3 -0.79 0.19 0.08 -0.04 3.22 2.66 2jjbB1 ASP 302 H -0.08 0.54 -0.19 -0.55 8.40 8.13 2jjbB1 ASP 302 HA -0.10 -0.03 0.49 -0.75 4.63 4.23 2jjbB1 ASP 302 HB2 -0.05 0.23 0.14 -0.04 2.71 2.99 2jjbB1 ASP 302 HB3 -0.04 -0.18 -0.12 -0.04 2.70 2.32 2jjbB1 LEU 303 H -0.01 0.69 -0.12 -0.55 8.37 8.38 2jjbB1 LEU 303 HA 0.12 -0.02 0.47 -0.75 4.35 4.16 2jjbB1 LEU 303 HB2 0.09 0.13 0.15 -0.04 1.64 1.97 2jjbB1 LEU 303 HB3 0.17 -0.10 -0.02 -0.04 1.64 1.65 2jjbB1 LEU 303 HG -0.08 0.21 -0.02 -0.04 1.64 1.71 2jjbB1 LEU 303 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.82 2jjbB1 LEU 303 HD23 -0.50 -0.03 -0.06 -0.04 0.89 0.27 2jjbB1 ARG 304 H 0.02 0.73 -0.10 -0.55 8.46 8.55 2jjbB1 ARG 304 HA 0.07 -0.03 0.41 -0.75 4.34 4.02 2jjbB1 ARG 304 HB2 -0.09 0.23 0.15 -0.04 1.90 2.15 2jjbB1 ARG 304 HB3 -0.06 -0.08 -0.05 -0.04 1.80 1.57 2jjbB1 ARG 304 HG2 0.05 -0.10 -0.01 -0.04 1.67 1.57 2jjbB1 ARG 304 HG3 0.04 0.00 0.01 -0.04 1.67 1.69 2jjbB1 ARG 304 HD2 -0.04 0.11 -0.27 -0.04 3.22 2.98 2jjbB1 ARG 304 HD3 -0.06 -0.08 -0.13 -0.04 3.22 2.92 2jjbB1 SER 305 H -0.12 0.58 -0.22 -0.55 8.46 8.15 2jjbB1 SER 305 HA -0.11 0.01 0.30 -0.75 4.49 3.94 2jjbB1 SER 305 HB2 -0.16 -0.03 0.04 -0.04 3.95 3.77 2jjbB1 SER 305 HB3 -0.07 0.08 -0.29 -0.04 3.93 3.61 2jjbB1 ALA 306 H -0.13 0.53 -0.29 -0.55 8.40 7.96 2jjbB1 ALA 306 HA -0.69 0.01 0.52 -0.75 4.34 3.43 2jjbB1 ALA 306 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 2jjbB1 ALA 307 H -0.04 0.47 -0.24 -0.55 8.40 8.04 2jjbB1 ALA 307 HA -0.18 -0.04 0.41 -0.75 4.34 3.77 2jjbB1 ALA 307 HB3 0.02 0.05 0.09 -0.04 1.41 1.52 2jjbB1 ALA 308 H -0.14 0.45 -0.25 -0.55 8.40 7.91 2jjbB1 ALA 308 HA -0.10 0.19 0.44 -0.75 4.34 4.11 2jjbB1 ALA 308 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 2jjbB1 SER 309 H -0.53 0.31 -0.50 -0.55 8.46 7.19 2jjbB1 SER 309 HA -2.17 0.05 0.44 -0.75 4.49 2.06 2jjbB1 SER 309 HB2 -0.52 -0.11 0.13 -0.04 3.95 3.41 2jjbB1 SER 309 HB3 -0.87 0.11 0.11 -0.04 3.93 3.24 2jjbB1 GLY 310 H -0.42 0.51 -0.63 -0.55 8.43 7.35 2jjbB1 GLY 310 HA2 -0.23 0.06 0.37 -0.51 4.01 3.70 2jjbB1 GLY 310 HA3 -0.81 0.04 0.65 -0.51 4.01 3.37 2jjbB1 TRP 311 H -0.13 0.13 -0.72 -0.55 7.97 6.70 2jjbB1 TRP 311 HA -1.97 0.14 0.53 -0.75 4.62 2.57 2jjbB1 TRP 311 HB2 0.35 0.02 0.07 -0.04 3.23 3.62 2jjbB1 TRP 311 HB3 0.08 -0.06 0.05 -0.04 3.23 3.25 2jjbB1 TRP 311 HD1 -0.75 0.18 -0.16 -0.04 7.22 6.45 2jjbB1 TRP 311 HE1 0.03 -0.01 -0.05 -0.04 10.20 10.13 2jjbB1 TRP 311 HE3 -0.06 -0.01 -0.00 -0.04 7.59 7.48 2jjbB1 TRP 311 HZ2 0.24 -0.00 -0.09 -0.04 7.44 7.55 2jjbB1 TRP 311 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 2jjbB1 TRP 311 HH2 0.09 -0.13 0.10 -0.04 7.19 7.21 2jjbB1 ASP 312 H -0.42 0.33 -0.41 -0.55 8.40 7.35 2jjbB1 ASP 312 HA -0.45 0.06 0.73 -0.75 4.63 4.21 2jjbB1 ASP 312 HB2 -1.60 -0.01 -0.05 -0.04 2.71 1.01 2jjbB1 ASP 312 HB3 -0.58 0.00 -0.30 -0.04 2.70 1.78 2jjbB1 PHE 313 H 0.40 -0.03 0.10 -0.55 8.34 8.26 2jjbB1 PHE 313 HA 0.40 0.36 0.41 -0.75 4.62 5.04 2jjbB1 PHE 313 HB2 0.24 0.01 -0.00 -0.04 3.15 3.35 2jjbB1 PHE 313 HB3 0.29 0.00 0.12 -0.04 3.06 3.43 2jjbB1 PHE 313 HD2 0.18 0.04 -0.02 -0.04 7.28 7.44 2jjbB1 PHE 313 HE2 0.09 0.12 0.01 -0.04 7.38 7.56 2jjbB1 PHE 313 HZ 0.10 0.00 -0.06 -0.04 7.32 7.32 2jjbB1 SER 314 H 0.61 0.27 0.15 -0.55 8.46 8.95 2jjbB1 SER 314 HA 0.30 0.12 0.64 -0.75 4.49 4.80 2jjbB1 SER 314 HB2 0.53 0.12 -0.18 -0.04 3.95 4.38 2jjbB1 SER 314 HB3 -0.04 -0.04 0.01 -0.04 3.93 3.81 2jjbB1 SER 315 H 0.14 0.23 0.12 -0.55 8.46 8.40 2jjbB1 SER 315 HA 0.09 0.11 0.42 -0.75 4.49 4.36 2jjbB1 SER 315 HB2 0.04 0.10 0.02 -0.04 3.95 4.07 2jjbB1 SER 315 HB3 0.07 0.04 0.11 -0.04 3.93 4.11 2jjbB1 ARG 316 H -0.07 0.05 -0.34 -0.55 8.46 7.54 2jjbB1 ARG 316 HA -0.21 0.06 0.32 -0.75 4.34 3.76 2jjbB1 ARG 316 HB2 -0.30 -0.02 0.06 -0.04 1.90 1.59 2jjbB1 ARG 316 HB3 -1.06 0.02 -0.01 -0.04 1.80 0.71 2jjbB1 ARG 316 HG2 -1.31 0.07 -0.15 -0.04 1.67 0.23 2jjbB1 ARG 316 HG3 -0.57 -0.02 0.01 -0.04 1.67 1.06 2jjbB1 ARG 316 HD2 -1.19 -0.04 -0.00 -0.04 3.22 1.95 2jjbB1 ARG 316 HD3 -1.96 0.06 -0.03 -0.04 3.22 1.24 2jjbB1 TRP 317 H -0.06 0.39 -0.37 -0.55 7.97 7.38 2jjbB1 TRP 317 HA 0.04 0.19 0.65 -0.75 4.62 4.74 2jjbB1 TRP 317 HB2 0.12 0.06 0.03 -0.04 3.23 3.39 2jjbB1 TRP 317 HB3 0.07 -0.14 0.10 -0.04 3.23 3.22 2jjbB1 TRP 317 HD1 0.25 -0.13 0.14 -0.04 7.22 7.44 2jjbB1 TRP 317 HE1 0.11 0.27 0.10 -0.04 10.20 10.65 2jjbB1 TRP 317 HE3 0.00 0.08 -0.09 -0.04 7.59 7.53 2jjbB1 TRP 317 HZ2 -0.47 -0.02 0.01 -0.04 7.44 6.92 2jjbB1 TRP 317 HZ3 -0.06 0.04 -0.08 -0.04 7.13 6.99 2jjbB1 TRP 317 HH2 -0.22 -0.08 0.01 -0.04 7.19 6.85 2jjbB1 MET 318 H 0.13 0.42 -0.23 -0.55 8.47 8.24 2jjbB1 MET 318 HA 0.13 0.08 0.17 -0.75 4.52 4.15 2jjbB1 MET 318 HB2 0.10 -0.04 -0.07 -0.04 2.15 2.11 2jjbB1 MET 318 HB3 0.08 0.13 -0.31 -0.04 2.03 1.89 2jjbB1 MET 318 HG2 0.11 0.05 -0.15 -0.04 2.63 2.60 2jjbB1 MET 318 HG3 0.24 -0.07 -0.14 -0.04 2.56 2.56 2jjbB1 MET 318 HE3 0.08 0.14 -0.39 -0.04 2.10 1.89 2jjbB1 ASP 319 H 0.06 0.39 0.06 -0.55 8.40 8.36 2jjbB1 ASP 319 HA 0.04 0.11 0.64 -0.75 4.63 4.66 2jjbB1 ASP 319 HB2 0.03 -0.00 0.14 -0.04 2.71 2.84 2jjbB1 ASP 319 HB3 0.03 -0.01 0.01 -0.04 2.70 2.68 2jjbB1 ASN 320 H 0.04 0.13 -0.07 -0.55 8.53 8.08 2jjbB1 ASN 320 HA 0.03 0.24 0.73 -0.75 4.76 5.01 2jjbB1 ASN 320 HB2 0.02 0.09 -0.02 -0.04 2.88 2.93 2jjbB1 ASN 320 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 2jjbB1 ASN 320 HD21 0.02 0.04 -0.07 -0.04 7.03 6.98 2jjbB1 ASN 320 HD22 0.01 0.04 -0.04 -0.04 7.74 7.72 2jjbB1 PRO 321 HA 0.07 0.05 0.21 -0.51 4.44 4.26 2jjbB1 PRO 321 HB2 0.05 0.02 -0.01 -0.04 2.28 2.31 2jjbB1 PRO 321 HB3 0.05 -0.02 0.04 -0.04 2.02 2.05 2jjbB1 PRO 321 HG2 0.04 0.06 -0.01 -0.04 2.03 2.07 2jjbB1 PRO 321 HG3 0.04 0.05 0.01 -0.04 2.03 2.09 2jjbB1 PRO 321 HD2 0.03 0.12 0.17 -0.04 3.68 3.96 2jjbB1 PRO 321 HD3 0.04 0.27 -0.02 -0.04 3.65 3.90 2jjbB1 GLN 322 H 0.04 0.07 -0.54 -0.55 8.47 7.49 2jjbB1 GLN 322 HA 0.05 0.28 0.83 -0.75 4.36 4.77 2jjbB1 GLN 322 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.11 2jjbB1 GLN 322 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 2jjbB1 GLN 322 HG2 0.03 -0.08 -0.14 -0.04 2.40 2.16 2jjbB1 GLN 322 HG3 0.03 0.02 -0.02 -0.04 2.39 2.37 2jjbB1 GLN 322 HE21 0.04 0.13 0.01 -0.04 6.97 7.11 2jjbB1 GLN 322 HE22 0.04 -0.11 -0.13 -0.04 7.69 7.44 2jjbB1 GLN 323 H 0.04 0.53 -0.33 -0.55 8.47 8.17 2jjbB1 GLN 323 HA 0.01 0.21 0.92 -0.75 4.36 4.74 2jjbB1 GLN 323 HB2 0.02 -0.03 0.08 -0.04 2.15 2.18 2jjbB1 GLN 323 HB3 0.00 -0.03 0.00 -0.04 2.02 1.95 2jjbB1 GLN 323 HG2 0.02 -0.05 -0.50 -0.04 2.40 1.83 2jjbB1 GLN 323 HG3 0.01 0.02 -0.10 -0.04 2.39 2.28 2jjbB1 GLN 323 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 2jjbB1 GLN 323 HE22 0.02 0.36 0.04 -0.04 7.69 8.06 2jjbB1 LEU 324 H 0.01 0.28 -0.03 -0.55 8.37 8.08 2jjbB1 LEU 324 HA -0.01 0.04 0.39 -0.75 4.35 4.01 2jjbB1 LEU 324 HB2 -0.03 0.04 0.03 -0.04 1.64 1.64 2jjbB1 LEU 324 HB3 -0.08 0.06 0.04 -0.04 1.64 1.61 2jjbB1 LEU 324 HG -0.33 0.02 -0.12 -0.04 1.64 1.17 2jjbB1 LEU 324 HD13 -0.33 -0.01 0.00 -0.04 0.93 0.54 2jjbB1 LEU 324 HD23 -0.44 0.01 -0.06 -0.04 0.89 0.35 2jjbB1 ASN 325 H -0.04 0.12 -0.33 -0.55 8.53 7.74 2jjbB1 ASN 325 HA -0.08 0.06 0.32 -0.75 4.76 4.31 2jjbB1 ASN 325 HB2 -0.06 0.04 0.08 -0.04 2.88 2.90 2jjbB1 ASN 325 HB3 -0.06 0.17 0.04 -0.04 2.79 2.90 2jjbB1 ASN 325 HD21 -0.01 0.04 -0.10 -0.04 7.03 6.92 2jjbB1 ASN 325 HD22 -0.03 0.06 -0.09 -0.04 7.74 7.65 2jjbB1 THR 326 H -0.01 0.43 -0.65 -0.55 8.28 7.51 2jjbB1 THR 326 HA -0.00 0.24 0.86 -0.75 4.39 4.74 2jjbB1 THR 326 HB 0.02 -0.04 0.20 -0.04 4.32 4.46 2jjbB1 THR 326 HG23 0.00 0.00 -0.06 -0.04 1.22 1.13 2jjbB1 LEU 327 H -0.00 0.52 -0.07 -0.55 8.37 8.27 2jjbB1 LEU 327 HA 0.12 0.08 0.33 -0.75 4.35 4.13 2jjbB1 LEU 327 HB2 0.21 -0.10 -0.05 -0.04 1.64 1.66 2jjbB1 LEU 327 HB3 0.04 0.13 0.13 -0.04 1.64 1.90 2jjbB1 LEU 327 HG 0.01 -0.13 -0.33 -0.04 1.64 1.14 2jjbB1 LEU 327 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.78 2jjbB1 LEU 327 HD23 -0.08 0.04 -0.04 -0.04 0.89 0.77 2jjbB1 ARG 328 H 0.16 0.71 0.25 -0.55 8.46 9.03 2jjbB1 ARG 328 HA 0.03 0.14 0.73 -0.75 4.34 4.47 2jjbB1 ARG 328 HB2 0.04 -0.08 0.15 -0.04 1.90 1.97 2jjbB1 ARG 328 HB3 0.04 0.15 -0.15 -0.04 1.80 1.80 2jjbB1 ARG 328 HG2 0.08 0.13 0.04 -0.04 1.67 1.88 2jjbB1 ARG 328 HG3 0.08 -0.08 0.06 -0.04 1.67 1.69 2jjbB1 ARG 328 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 2jjbB1 ARG 328 HD3 0.03 0.06 -0.02 -0.04 3.22 3.25 2jjbB1 THR 329 H -0.02 0.17 -0.02 -0.55 8.28 7.87 2jjbB1 THR 329 HA -0.08 0.04 0.35 -0.75 4.39 3.94 2jjbB1 THR 329 HB -0.23 0.04 0.04 -0.04 4.32 4.13 2jjbB1 THR 329 HG23 -1.08 -0.00 -0.24 -0.04 1.22 -0.14 2jjbB1 THR 330 H 0.00 0.06 -0.25 -0.55 8.28 7.54 2jjbB1 THR 330 HA 0.10 0.25 0.40 -0.75 4.39 4.38 2jjbB1 THR 330 HB 0.40 0.07 0.10 -0.04 4.32 4.85 2jjbB1 THR 330 HG23 0.08 0.03 -0.00 -0.04 1.22 1.29 2jjbB1 SER 331 H 0.05 0.49 -0.33 -0.55 8.46 8.13 2jjbB1 SER 331 HA 0.02 0.20 0.78 -0.75 4.49 4.74 2jjbB1 SER 331 HB2 0.00 -0.14 0.16 -0.04 3.95 3.93 2jjbB1 SER 331 HB3 0.03 -0.00 0.00 -0.04 3.93 3.92 2jjbB1 ILE 332 H 0.07 0.49 -0.13 -0.55 8.25 8.13 2jjbB1 ILE 332 HA 0.07 0.19 1.05 -0.75 4.18 4.73 2jjbB1 ILE 332 HB 0.29 0.07 0.14 -0.04 1.89 2.34 2jjbB1 ILE 332 HG12 0.11 -0.03 -0.08 -0.04 1.49 1.44 2jjbB1 ILE 332 HG13 0.12 -0.04 -0.36 -0.04 1.21 0.89 2jjbB1 ILE 332 HG23 0.25 -0.03 -0.20 -0.04 0.93 0.91 2jjbB1 ILE 332 HD13 0.32 0.01 -0.10 -0.04 0.88 1.07 2jjbB1 VAL 333 H 0.11 0.68 0.28 -0.55 8.24 8.76 2jjbB1 VAL 333 HA 0.03 0.24 0.76 -0.75 4.13 4.41 2jjbB1 VAL 333 HB 0.18 -0.14 0.19 -0.04 2.12 2.31 2jjbB1 VAL 333 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 2jjbB1 VAL 333 HG23 0.09 0.02 -0.16 -0.04 0.95 0.85 2jjbB1 PRO 334 HA 0.06 0.02 0.38 -0.51 4.44 4.39 2jjbB1 PRO 334 HB2 -0.09 -0.27 0.10 -0.04 2.28 1.97 2jjbB1 PRO 334 HB3 0.20 0.01 0.09 -0.04 2.02 2.29 2jjbB1 PRO 334 HG2 -0.25 -0.02 0.12 -0.04 2.03 1.84 2jjbB1 PRO 334 HG3 0.19 0.17 0.09 -0.04 2.03 2.44 2jjbB1 PRO 334 HD2 -0.16 0.21 0.31 -0.04 3.68 4.00 2jjbB1 PRO 334 HD3 -0.03 0.36 0.54 -0.04 3.65 4.49 2jjbB1 VAL 335 H -0.04 0.11 0.12 -0.55 8.24 7.88 2jjbB1 VAL 335 HA 0.00 0.18 0.43 -0.75 4.13 3.99 2jjbB1 VAL 335 HB 0.10 0.33 -0.11 -0.04 2.12 2.40 2jjbB1 VAL 335 HG13 0.02 -0.00 -0.28 -0.04 0.97 0.67 2jjbB1 VAL 335 HG23 0.12 0.00 0.01 -0.04 0.95 1.03 2jjbB1 ASP 336 H -0.22 0.01 -0.09 -0.55 8.40 7.55 2jjbB1 ASP 336 HA -0.39 0.14 0.59 -0.75 4.63 4.22 2jjbB1 ASP 336 HB2 -1.57 0.05 0.01 -0.04 2.71 1.17 2jjbB1 ASP 336 HB3 -0.99 0.03 0.14 -0.04 2.70 1.83 2jjbB1 LEU 337 H -0.22 0.07 -0.14 -0.55 8.37 7.53 2jjbB1 LEU 337 HA -0.32 0.04 0.36 -0.75 4.35 3.68 2jjbB1 LEU 337 HB2 -0.75 -0.03 0.06 -0.04 1.64 0.88 2jjbB1 LEU 337 HB3 -0.40 0.12 0.07 -0.04 1.64 1.39 2jjbB1 LEU 337 HG -0.48 -0.01 -0.30 -0.04 1.64 0.81 2jjbB1 LEU 337 HD13 -0.94 -0.00 0.01 -0.04 0.93 -0.05 2jjbB1 LEU 337 HD23 -0.74 0.08 -0.37 -0.04 0.89 -0.18 2jjbB1 ASN 338 H -0.16 0.45 -0.27 -0.55 8.53 8.00 2jjbB1 ASN 338 HA -0.13 0.03 0.40 -0.75 4.76 4.30 2jjbB1 ASN 338 HB2 -0.05 0.13 0.09 -0.04 2.88 3.00 2jjbB1 ASN 338 HB3 -0.03 0.02 0.05 -0.04 2.79 2.78 2jjbB1 ASN 338 HD21 -0.10 0.47 0.16 -0.04 7.03 7.52 2jjbB1 ASN 338 HD22 -0.08 0.40 0.05 -0.04 7.74 8.06 2jjbB1 SER 339 H -0.06 0.41 -0.27 -0.55 8.46 7.99 2jjbB1 SER 339 HA 0.04 0.05 0.57 -0.75 4.49 4.40 2jjbB1 SER 339 HB2 0.16 0.07 0.08 -0.04 3.95 4.23 2jjbB1 SER 339 HB3 0.16 0.02 -0.16 -0.04 3.93 3.90 2jjbB1 LEU 340 H -0.08 0.55 -0.09 -0.55 8.37 8.21 2jjbB1 LEU 340 HA -0.09 -0.01 0.49 -0.75 4.35 3.99 2jjbB1 LEU 340 HB2 -0.29 0.12 0.18 -0.04 1.64 1.61 2jjbB1 LEU 340 HB3 -0.34 0.10 0.11 -0.04 1.64 1.47 2jjbB1 LEU 340 HG 0.02 0.08 0.02 -0.04 1.64 1.72 2jjbB1 LEU 340 HD13 -0.14 -0.03 -0.16 -0.04 0.93 0.55 2jjbB1 LEU 340 HD23 -0.36 0.00 -0.04 -0.04 0.89 0.45 2jjbB1 MET 341 H -0.16 0.49 -0.14 -0.55 8.47 8.11 2jjbB1 MET 341 HA -0.16 0.01 0.56 -0.75 4.52 4.17 2jjbB1 MET 341 HB2 -0.07 0.09 0.14 -0.04 2.15 2.27 2jjbB1 MET 341 HB3 -0.01 -0.01 0.01 -0.04 2.03 1.98 2jjbB1 MET 341 HG2 -0.40 0.21 -0.01 -0.04 2.63 2.39 2jjbB1 MET 341 HG3 -0.22 -0.01 -0.03 -0.04 2.56 2.25 2jjbB1 MET 341 HE3 0.10 0.00 0.01 -0.04 2.10 2.17 2jjbB1 PHE 342 H 0.11 0.54 -0.15 -0.55 8.34 8.29 2jjbB1 PHE 342 HA -0.03 -0.01 0.55 -0.75 4.62 4.37 2jjbB1 PHE 342 HB2 -0.03 0.01 0.12 -0.04 3.15 3.21 2jjbB1 PHE 342 HB3 -0.04 0.18 0.24 -0.04 3.06 3.40 2jjbB1 PHE 342 HD2 -0.03 0.02 0.01 -0.04 7.28 7.25 2jjbB1 PHE 342 HE2 -0.02 0.16 -0.17 -0.04 7.38 7.32 2jjbB1 PHE 342 HZ -0.02 0.05 -0.05 -0.04 7.32 7.26 2jjbB1 LYS 343 H 0.06 0.59 -0.05 -0.55 8.42 8.46 2jjbB1 LYS 343 HA -0.30 0.07 0.46 -0.75 4.32 3.80 2jjbB1 LYS 343 HB2 -0.05 0.08 0.12 -0.04 1.87 1.98 2jjbB1 LYS 343 HB3 -0.14 0.07 0.09 -0.04 1.79 1.77 2jjbB1 LYS 343 HG2 -0.17 -0.04 -0.05 -0.04 1.46 1.16 2jjbB1 LYS 343 HG3 -0.16 -0.11 -0.16 -0.04 1.46 0.99 2jjbB1 LYS 343 HD2 -0.16 0.03 0.07 -0.04 1.69 1.59 2jjbB1 LYS 343 HD3 -0.13 0.07 0.03 -0.04 1.68 1.61 2jjbB1 LYS 343 HE2 -0.13 -0.06 -0.05 -0.04 2.99 2.71 2jjbB1 LYS 343 HE3 -0.13 -0.09 -0.04 -0.04 2.99 2.70 2jjbB1 MET 344 H -0.14 0.68 -0.17 -0.55 8.47 8.29 2jjbB1 MET 344 HA -0.13 -0.12 0.47 -0.75 4.52 3.98 2jjbB1 MET 344 HB2 -0.10 0.10 0.17 -0.04 2.15 2.28 2jjbB1 MET 344 HB3 -0.06 0.19 0.16 -0.04 2.03 2.28 2jjbB1 MET 344 HG2 -0.08 -0.01 -0.14 -0.04 2.63 2.35 2jjbB1 MET 344 HG3 0.03 -0.17 0.04 -0.04 2.56 2.42 2jjbB1 MET 344 HE3 -0.03 -0.02 -0.03 -0.04 2.10 1.97 2jjbB1 GLU 345 H -0.18 0.67 -0.08 -0.55 8.60 8.46 2jjbB1 GLU 345 HA -0.37 -0.03 0.50 -0.75 4.29 3.63 2jjbB1 GLU 345 HB2 -0.16 0.15 0.21 -0.04 2.09 2.24 2jjbB1 GLU 345 HB3 -0.10 0.00 0.03 -0.04 1.99 1.89 2jjbB1 GLU 345 HG2 -0.17 -0.06 0.01 -0.04 2.34 2.07 2jjbB1 GLU 345 HG3 -0.12 -0.00 0.04 -0.04 2.34 2.23 2jjbB1 LYS 346 H -0.42 0.72 -0.05 -0.55 8.42 8.11 2jjbB1 LYS 346 HA -0.24 -0.02 0.38 -0.75 4.32 3.69 2jjbB1 LYS 346 HB2 -0.38 0.13 0.18 -0.04 1.87 1.76 2jjbB1 LYS 346 HB3 -0.26 -0.07 -0.02 -0.04 1.79 1.40 2jjbB1 LYS 346 HG2 -1.32 0.17 0.03 -0.04 1.46 0.30 2jjbB1 LYS 346 HG3 -0.76 0.07 -0.03 -0.04 1.46 0.70 2jjbB1 LYS 346 HD2 -0.27 -0.09 0.03 -0.04 1.69 1.32 2jjbB1 LYS 346 HD3 -0.39 0.01 -0.02 -0.04 1.68 1.23 2jjbB1 LYS 346 HE2 -0.04 0.10 -0.01 -0.04 2.99 3.00 2jjbB1 LYS 346 HE3 -0.13 -0.05 -0.00 -0.04 2.99 2.77 2jjbB1 ILE 347 H -0.22 0.68 -0.15 -0.55 8.25 8.01 2jjbB1 ILE 347 HA -0.13 -0.01 0.52 -0.75 4.18 3.81 2jjbB1 ILE 347 HB -0.15 0.08 0.11 -0.04 1.89 1.90 2jjbB1 ILE 347 HG12 -0.10 -0.05 -0.04 -0.04 1.49 1.26 2jjbB1 ILE 347 HG13 -0.15 0.17 0.01 -0.04 1.21 1.19 2jjbB1 ILE 347 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.68 2jjbB1 ILE 347 HD13 -0.10 0.01 -0.29 -0.04 0.88 0.46 2jjbB1 LEU 348 H -0.30 0.73 -0.08 -0.55 8.37 8.17 2jjbB1 LEU 348 HA -0.32 -0.03 0.44 -0.75 4.35 3.69 2jjbB1 LEU 348 HB2 -0.77 0.17 0.20 -0.04 1.64 1.19 2jjbB1 LEU 348 HB3 -1.77 -0.06 -0.02 -0.04 1.64 -0.25 2jjbB1 LEU 348 HG -0.30 0.01 0.00 -0.04 1.64 1.30 2jjbB1 LEU 348 HD13 -0.57 0.01 -0.09 -0.04 0.93 0.24 2jjbB1 LEU 348 HD23 -0.27 -0.03 -0.16 -0.04 0.89 0.38 2jjbB1 ALA 349 H -0.21 0.63 -0.22 -0.55 8.40 8.05 2jjbB1 ALA 349 HA 0.08 -0.03 0.58 -0.75 4.34 4.22 2jjbB1 ALA 349 HB3 -0.01 0.05 0.06 -0.04 1.41 1.46 2jjbB1 ARG 350 H -0.10 0.54 -0.09 -0.55 8.46 8.27 2jjbB1 ARG 350 HA -0.04 0.00 0.47 -0.75 4.34 4.02 2jjbB1 ARG 350 HB2 -0.06 0.00 0.11 -0.04 1.90 1.91 2jjbB1 ARG 350 HB3 -0.08 0.00 0.20 -0.04 1.80 1.88 2jjbB1 ARG 350 HG2 -0.04 -0.04 -0.24 -0.04 1.67 1.32 2jjbB1 ARG 350 HG3 -0.03 0.00 0.01 -0.04 1.67 1.60 2jjbB1 ARG 350 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 2jjbB1 ARG 350 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.10 2jjbB1 ALA 351 H -0.09 0.76 -0.12 -0.55 8.40 8.41 2jjbB1 ALA 351 HA -0.02 -0.03 0.34 -0.75 4.34 3.87 2jjbB1 ALA 351 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 2jjbB1 SER 352 H -0.04 0.67 -0.14 -0.55 8.46 8.40 2jjbB1 SER 352 HA 0.04 0.03 0.39 -0.75 4.49 4.20 2jjbB1 SER 352 HB2 0.09 0.10 0.18 -0.04 3.95 4.27 2jjbB1 SER 352 HB3 0.10 -0.09 -0.02 -0.04 3.93 3.87 2jjbB1 LYS 353 H 0.01 0.57 -0.16 -0.55 8.42 8.28 2jjbB1 LYS 353 HA 0.01 -0.08 0.30 -0.75 4.32 3.79 2jjbB1 LYS 353 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 2jjbB1 LYS 353 HB3 -0.01 0.13 0.13 -0.04 1.79 2.01 2jjbB1 LYS 353 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.25 2jjbB1 LYS 353 HG3 -0.00 -0.08 -0.01 -0.04 1.46 1.33 2jjbB1 LYS 353 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2jjbB1 LYS 353 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2jjbB1 LYS 353 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2jjbB1 LYS 353 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2jjbB1 ALA 354 H -0.01 0.55 -0.17 -0.55 8.40 8.23 2jjbB1 ALA 354 HA -0.01 0.01 0.40 -0.75 4.34 3.99 2jjbB1 ALA 354 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 2jjbB1 ALA 355 H 0.00 0.34 -0.54 -0.55 8.40 7.65 2jjbB1 ALA 355 HA -0.00 0.11 0.69 -0.75 4.34 4.39 2jjbB1 ALA 355 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 2jjbB1 GLY 356 H 0.00 0.62 -0.47 -0.55 8.43 8.04 2jjbB1 GLY 356 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 2jjbB1 GLY 356 HA3 0.00 0.07 0.44 -0.51 4.01 4.01 2jjbB1 ASP 357 H 0.02 0.69 -0.17 -0.55 8.40 8.39 2jjbB1 ASP 357 HA 0.01 0.00 1.01 -0.75 4.63 4.90 2jjbB1 ASP 357 HB2 0.02 0.00 -0.03 -0.04 2.71 2.66 2jjbB1 ASP 357 HB3 0.04 0.00 0.14 -0.04 2.70 2.84 2jjbB1 ASN 358 H 0.01 0.36 -0.06 -0.55 8.53 8.29 2jjbB1 ASN 358 HA 0.01 0.09 0.31 -0.75 4.76 4.42 2jjbB1 ASN 358 HB2 0.00 0.02 0.07 -0.04 2.88 2.93 2jjbB1 ASN 358 HB3 0.00 0.05 0.02 -0.04 2.79 2.81 2jjbB1 ASN 358 HD21 -0.00 0.09 -0.02 -0.04 7.03 7.06 2jjbB1 ASN 358 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 2jjbB1 ALA 359 H 0.00 0.13 -0.07 -0.55 8.40 7.92 2jjbB1 ALA 359 HA -0.01 0.13 0.50 -0.75 4.34 4.21 2jjbB1 ALA 359 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2jjbB1 MET 360 H 0.00 0.08 -0.21 -0.55 8.47 7.79 2jjbB1 MET 360 HA -0.07 0.06 0.43 -0.75 4.52 4.18 2jjbB1 MET 360 HB2 0.01 0.01 0.06 -0.04 2.15 2.20 2jjbB1 MET 360 HB3 0.05 0.09 0.07 -0.04 2.03 2.20 2jjbB1 MET 360 HG2 0.24 0.02 -0.18 -0.04 2.63 2.67 2jjbB1 MET 360 HG3 -0.09 -0.03 0.01 -0.04 2.56 2.41 2jjbB1 MET 360 HE3 0.10 0.00 -0.02 -0.04 2.10 2.15 2jjbB1 ALA 361 H 0.05 0.56 -0.15 -0.55 8.40 8.31 2jjbB1 ALA 361 HA 0.15 0.01 0.53 -0.75 4.34 4.28 2jjbB1 ALA 361 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2jjbB1 ASN 362 H 0.01 0.46 -0.25 -0.55 8.53 8.20 2jjbB1 ASN 362 HA 0.01 0.02 0.50 -0.75 4.76 4.53 2jjbB1 ASN 362 HB2 -0.01 0.12 0.18 -0.04 2.88 3.13 2jjbB1 ASN 362 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.74 2jjbB1 ASN 362 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.91 2jjbB1 ASN 362 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.65 2jjbB1 GLN 363 H -0.06 0.48 -0.11 -0.55 8.47 8.23 2jjbB1 GLN 363 HA -0.07 0.00 0.56 -0.75 4.36 4.10 2jjbB1 GLN 363 HB2 -0.27 0.00 0.17 -0.04 2.15 2.01 2jjbB1 GLN 363 HB3 -0.19 0.00 0.05 -0.04 2.02 1.84 2jjbB1 GLN 363 HG2 -0.07 0.17 0.04 -0.04 2.40 2.50 2jjbB1 GLN 363 HG3 -0.10 0.00 -0.03 -0.04 2.39 2.23 2jjbB1 GLN 363 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 2jjbB1 GLN 363 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.55 2jjbB1 TYR 364 H -0.07 0.54 -0.11 -0.55 8.29 8.11 2jjbB1 TYR 364 HA -0.07 0.05 0.59 -0.75 4.56 4.38 2jjbB1 TYR 364 HB2 -0.08 0.08 0.12 -0.04 3.06 3.14 2jjbB1 TYR 364 HB3 -0.14 0.12 0.03 -0.04 2.98 2.95 2jjbB1 TYR 364 HD2 -0.16 -0.00 -0.10 -0.04 7.15 6.84 2jjbB1 TYR 364 HE2 -0.12 -0.00 -0.07 -0.04 6.85 6.62 2jjbB1 GLU 365 H 0.05 0.54 -0.05 -0.55 8.60 8.60 2jjbB1 GLU 365 HA -0.00 0.03 0.54 -0.75 4.29 4.10 2jjbB1 GLU 365 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 2jjbB1 GLU 365 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 2jjbB1 GLU 365 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 2jjbB1 GLU 365 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 2jjbB1 THR 366 H 0.00 0.51 -0.21 -0.55 8.28 8.03 2jjbB1 THR 366 HA 0.02 0.02 0.48 -0.75 4.39 4.16 2jjbB1 THR 366 HB -0.01 0.12 0.20 -0.04 4.32 4.59 2jjbB1 THR 366 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 2jjbB1 LEU 367 H 0.02 0.40 -0.17 -0.55 8.37 8.07 2jjbB1 LEU 367 HA 0.06 0.03 0.45 -0.75 4.35 4.13 2jjbB1 LEU 367 HB2 0.08 0.09 0.19 -0.04 1.64 1.96 2jjbB1 LEU 367 HB3 0.14 -0.03 0.04 -0.04 1.64 1.75 2jjbB1 LEU 367 HG 0.01 0.13 0.11 -0.04 1.64 1.85 2jjbB1 LEU 367 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.93 2jjbB1 LEU 367 HD23 0.08 -0.01 0.01 -0.04 0.89 0.94 2jjbB1 ALA 368 H 0.03 0.51 -0.22 -0.55 8.40 8.18 2jjbB1 ALA 368 HA 0.11 0.01 0.53 -0.75 4.34 4.23 2jjbB1 ALA 368 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 2jjbB1 ASN 369 H 0.08 0.61 -0.10 -0.55 8.53 8.58 2jjbB1 ASN 369 HA 0.13 0.01 0.54 -0.75 4.76 4.69 2jjbB1 ASN 369 HB2 0.05 0.17 0.19 -0.04 2.88 3.25 2jjbB1 ASN 369 HB3 0.05 -0.06 0.03 -0.04 2.79 2.76 2jjbB1 ASN 369 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.89 2jjbB1 ASN 369 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.69 2jjbB1 ALA 370 H 0.07 0.50 -0.15 -0.55 8.40 8.27 2jjbB1 ALA 370 HA 0.04 0.00 0.47 -0.75 4.34 4.10 2jjbB1 ALA 370 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2jjbB1 ARG 371 H 0.12 0.50 -0.12 -0.55 8.46 8.40 2jjbB1 ARG 371 HA 0.07 0.06 0.49 -0.75 4.34 4.20 2jjbB1 ARG 371 HB2 0.14 0.08 0.16 -0.04 1.90 2.24 2jjbB1 ARG 371 HB3 0.30 0.12 0.24 -0.04 1.80 2.42 2jjbB1 ARG 371 HG2 0.22 -0.08 0.01 -0.04 1.67 1.78 2jjbB1 ARG 371 HG3 0.11 -0.05 -0.08 -0.04 1.67 1.60 2jjbB1 ARG 371 HD2 0.03 -0.03 0.08 -0.04 3.22 3.26 2jjbB1 ARG 371 HD3 0.05 0.05 0.12 -0.04 3.22 3.39 2jjbB1 GLN 372 H 0.13 0.65 -0.06 -0.55 8.47 8.64 2jjbB1 GLN 372 HA -0.24 -0.03 0.49 -0.75 4.36 3.82 2jjbB1 GLN 372 HB2 -0.29 0.03 0.15 -0.04 2.15 2.00 2jjbB1 GLN 372 HB3 -0.00 0.10 0.19 -0.04 2.02 2.26 2jjbB1 GLN 372 HG2 -0.11 -0.08 -0.16 -0.04 2.40 2.00 2jjbB1 GLN 372 HG3 -0.32 0.04 0.12 -0.04 2.39 2.18 2jjbB1 GLN 372 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 2jjbB1 GLN 372 HE22 -0.16 0.49 0.09 -0.04 7.69 8.07 2jjbB1 LYS 373 H 0.01 0.62 -0.08 -0.55 8.42 8.42 2jjbB1 LYS 373 HA -0.02 -0.02 0.54 -0.75 4.32 4.07 2jjbB1 LYS 373 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 2jjbB1 LYS 373 HB3 0.03 0.16 0.20 -0.04 1.79 2.14 2jjbB1 LYS 373 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.29 2jjbB1 LYS 373 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 2jjbB1 LYS 373 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2jjbB1 LYS 373 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2jjbB1 LYS 373 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 2jjbB1 LYS 373 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jjbB1 GLY 374 H 0.04 0.60 -0.19 -0.55 8.43 8.34 2jjbB1 GLY 374 HA2 0.17 -0.04 0.41 -0.51 4.01 4.03 2jjbB1 GLY 374 HA3 0.08 0.12 0.30 -0.51 4.01 3.99 2jjbB1 ILE 375 H 0.01 0.64 -0.05 -0.55 8.25 8.30 2jjbB1 ILE 375 HA 0.09 -0.01 0.43 -0.75 4.18 3.92 2jjbB1 ILE 375 HB -0.08 0.14 0.14 -0.04 1.89 2.05 2jjbB1 ILE 375 HG12 -0.01 -0.10 -0.08 -0.04 1.49 1.26 2jjbB1 ILE 375 HG13 -0.01 0.14 0.02 -0.04 1.21 1.32 2jjbB1 ILE 375 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 2jjbB1 ILE 375 HD13 -0.13 0.02 -0.17 -0.04 0.88 0.56 2jjbB1 GLU 376 H 0.01 0.59 -0.17 -0.55 8.60 8.49 2jjbB1 GLU 376 HA 0.13 -0.02 0.26 -0.75 4.29 3.90 2jjbB1 GLU 376 HB2 -0.04 0.12 0.14 -0.04 2.09 2.26 2jjbB1 GLU 376 HB3 -0.09 -0.08 0.04 -0.04 1.99 1.82 2jjbB1 GLU 376 HG2 -0.05 0.19 0.06 -0.04 2.34 2.50 2jjbB1 GLU 376 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.20 2jjbB1 LYS 377 H -0.01 0.32 -0.37 -0.55 8.42 7.81 2jjbB1 LYS 377 HA -0.11 0.10 0.66 -0.75 4.32 4.21 2jjbB1 LYS 377 HB2 -0.16 0.01 0.07 -0.04 1.87 1.74 2jjbB1 LYS 377 HB3 -0.25 0.05 0.16 -0.04 1.79 1.71 2jjbB1 LYS 377 HG2 -1.48 -0.02 -0.17 -0.04 1.46 -0.25 2jjbB1 LYS 377 HG3 -0.41 -0.02 0.02 -0.04 1.46 1.00 2jjbB1 LYS 377 HD2 -0.17 0.00 -0.01 -0.04 1.69 1.47 2jjbB1 LYS 377 HD3 -0.21 -0.01 -0.03 -0.04 1.68 1.39 2jjbB1 LYS 377 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2jjbB1 LYS 377 HE3 -0.23 -0.04 -0.03 -0.04 2.99 2.66 2jjbB1 TYR 378 H 0.07 0.62 0.08 -0.55 8.29 8.51 2jjbB1 TYR 378 HA -0.02 0.15 0.68 -0.75 4.56 4.62 2jjbB1 TYR 378 HB2 -0.16 0.14 0.05 -0.04 3.06 3.05 2jjbB1 TYR 378 HB3 -0.52 -0.08 0.04 -0.04 2.98 2.38 2jjbB1 TYR 378 HD2 -0.35 0.07 0.00 -0.04 7.15 6.83 2jjbB1 TYR 378 HE2 -0.08 0.00 -0.04 -0.04 6.85 6.69 2jjbB1 LEU 379 H 0.19 0.41 -0.15 -0.55 8.37 8.28 2jjbB1 LEU 379 HA 0.22 0.25 0.83 -0.75 4.35 4.89 2jjbB1 LEU 379 HB2 0.19 0.06 0.17 -0.04 1.64 2.03 2jjbB1 LEU 379 HB3 0.19 -0.09 0.23 -0.04 1.64 1.94 2jjbB1 LEU 379 HG 0.13 -0.04 -0.34 -0.04 1.64 1.35 2jjbB1 LEU 379 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.79 2jjbB1 LEU 379 HD23 0.15 0.02 -0.12 -0.04 0.89 0.89 2jjbB1 TRP 380 H 0.26 0.25 -0.29 -0.55 7.97 7.65 2jjbB1 TRP 380 HA -0.10 0.06 0.80 -0.75 4.62 4.62 2jjbB1 TRP 380 HB2 -0.19 -0.04 -0.04 -0.04 3.23 2.92 2jjbB1 TRP 380 HB3 -0.09 0.27 0.05 -0.04 3.23 3.43 2jjbB1 TRP 380 HD1 -0.13 0.03 -0.18 -0.04 7.22 6.90 2jjbB1 TRP 380 HE1 -0.15 -0.01 -0.12 -0.04 10.20 9.89 2jjbB1 TRP 380 HE3 -1.78 0.03 -0.22 -0.04 7.59 5.58 2jjbB1 TRP 380 HZ2 -0.14 0.04 -0.09 -0.04 7.44 7.21 2jjbB1 TRP 380 HZ3 -0.41 -0.00 -0.14 -0.04 7.13 6.53 2jjbB1 TRP 380 HH2 -0.10 0.12 -0.19 -0.04 7.19 6.97 2jjbB1 ASN 381 H -0.75 0.81 0.16 -0.55 8.53 8.21 2jjbB1 ASN 381 HA -0.33 0.12 0.77 -0.75 4.76 4.57 2jjbB1 ASN 381 HB2 -0.25 0.19 -0.03 -0.04 2.88 2.75 2jjbB1 ASN 381 HB3 -0.77 0.03 0.19 -0.04 2.79 2.20 2jjbB1 ASN 381 HD21 -0.21 -0.09 -0.12 -0.04 7.03 6.57 2jjbB1 ASN 381 HD22 -0.13 0.59 -0.10 -0.04 7.74 8.06 2jjbB1 ASP 382 H -0.27 0.29 0.13 -0.55 8.40 8.00 2jjbB1 ASP 382 HA -0.35 0.11 0.26 -0.75 4.63 3.90 2jjbB1 ASP 382 HB2 0.24 0.11 0.04 -0.04 2.71 3.05 2jjbB1 ASP 382 HB3 0.00 0.01 0.04 -0.04 2.70 2.71 2jjbB1 GLN 383 H -0.30 0.02 -0.15 -0.55 8.47 7.49 2jjbB1 GLN 383 HA -0.17 0.00 0.46 -0.75 4.36 3.90 2jjbB1 GLN 383 HB2 -0.14 0.00 0.07 -0.04 2.15 2.03 2jjbB1 GLN 383 HB3 -0.25 -0.07 0.07 -0.04 2.02 1.73 2jjbB1 GLN 383 HG2 -0.24 0.05 -0.35 -0.04 2.40 1.82 2jjbB1 GLN 383 HG3 -0.14 0.02 -0.03 -0.04 2.39 2.20 2jjbB1 GLN 383 HE21 -0.10 -0.01 -0.05 -0.04 6.97 6.77 2jjbB1 GLN 383 HE22 -0.18 0.01 -0.10 -0.04 7.69 7.38 2jjbB1 GLN 384 H -0.67 0.04 -0.22 -0.55 8.47 7.06 2jjbB1 GLN 384 HA -0.60 0.23 0.72 -0.75 4.36 3.96 2jjbB1 GLN 384 HB2 -1.87 0.02 -0.02 -0.04 2.15 0.23 2jjbB1 GLN 384 HB3 -2.45 0.04 0.01 -0.04 2.02 -0.42 2jjbB1 GLN 384 HG2 -0.49 -0.12 -0.08 -0.04 2.40 1.67 2jjbB1 GLN 384 HG3 -0.45 0.05 -0.02 -0.04 2.39 1.93 2jjbB1 GLN 384 HE21 -0.12 0.01 -0.02 -0.04 6.97 6.80 2jjbB1 GLN 384 HE22 -0.37 0.01 0.00 -0.04 7.69 7.29 2jjbB1 GLY 385 H -0.90 0.32 -0.06 -0.55 8.43 7.25 2jjbB1 GLY 385 HA2 -0.54 -0.01 0.25 -0.51 4.01 3.20 2jjbB1 GLY 385 HA3 -0.23 0.10 0.43 -0.51 4.01 3.80 2jjbB1 TRP 386 H -1.40 0.30 0.13 -0.55 7.97 6.46 2jjbB1 TRP 386 HA -0.47 0.07 0.31 -0.75 4.62 3.77 2jjbB1 TRP 386 HB2 -0.09 -0.01 0.11 -0.04 3.23 3.20 2jjbB1 TRP 386 HB3 -0.15 0.15 0.00 -0.04 3.23 3.19 2jjbB1 TRP 386 HD1 -0.19 0.13 -0.44 -0.04 7.22 6.67 2jjbB1 TRP 386 HE1 -0.15 0.37 -0.25 -0.04 10.20 10.13 2jjbB1 TRP 386 HE3 -0.13 0.08 -0.19 -0.04 7.59 7.32 2jjbB1 TRP 386 HZ2 -0.16 0.02 -0.00 -0.04 7.44 7.25 2jjbB1 TRP 386 HZ3 -0.17 0.02 -0.03 -0.04 7.13 6.92 2jjbB1 TRP 386 HH2 -0.24 -0.02 -0.02 -0.04 7.19 6.87 2jjbB1 TYR 387 H 0.38 0.13 0.16 -0.55 8.29 8.41 2jjbB1 TYR 387 HA 0.27 0.19 0.86 -0.75 4.56 5.13 2jjbB1 TYR 387 HB2 0.22 0.04 0.25 -0.04 3.06 3.53 2jjbB1 TYR 387 HB3 0.19 0.03 0.16 -0.04 2.98 3.32 2jjbB1 TYR 387 HD2 0.30 0.23 0.02 -0.04 7.15 7.65 2jjbB1 TYR 387 HE2 0.05 0.01 -0.20 -0.04 6.85 6.67 2jjbB1 ALA 388 H 0.27 0.74 0.23 -0.55 8.40 9.10 2jjbB1 ALA 388 HA 0.12 -0.01 0.62 -0.75 4.34 4.32 2jjbB1 ALA 388 HB3 0.15 -0.01 -0.19 -0.04 1.41 1.32 2jjbB1 ASP 389 H 0.03 0.08 0.13 -0.55 8.40 8.09 2jjbB1 ASP 389 HA 0.08 0.16 0.73 -0.75 4.63 4.85 2jjbB1 ASP 389 HB2 0.01 -0.02 0.05 -0.04 2.71 2.70 2jjbB1 ASP 389 HB3 0.08 0.13 0.01 -0.04 2.70 2.88 2jjbB1 TYR 390 H 0.18 0.49 0.33 -0.55 8.29 8.74 2jjbB1 TYR 390 HA 0.06 0.17 1.08 -0.75 4.56 5.12 2jjbB1 TYR 390 HB2 0.10 0.30 0.03 -0.04 3.06 3.44 2jjbB1 TYR 390 HB3 0.03 -0.10 0.09 -0.04 2.98 2.95 2jjbB1 TYR 390 HD2 0.04 0.01 -0.25 -0.04 7.15 6.92 2jjbB1 TYR 390 HE2 0.03 0.00 -0.26 -0.04 6.85 6.58 2jjbB1 ASP 391 H -0.58 0.79 0.27 -0.55 8.40 8.34 2jjbB1 ASP 391 HA -0.13 0.18 0.88 -0.75 4.63 4.81 2jjbB1 ASP 391 HB2 -0.13 0.04 0.06 -0.04 2.71 2.64 2jjbB1 ASP 391 HB3 -0.25 -0.09 0.21 -0.04 2.70 2.54 2jjbB1 LEU 392 H -0.10 0.78 0.36 -0.55 8.37 8.86 2jjbB1 LEU 392 HA -0.23 0.06 0.43 -0.75 4.35 3.86 2jjbB1 LEU 392 HB2 -0.06 0.06 0.13 -0.04 1.64 1.73 2jjbB1 LEU 392 HB3 -0.11 0.03 0.01 -0.04 1.64 1.53 2jjbB1 LEU 392 HG 0.03 -0.01 -0.17 -0.04 1.64 1.45 2jjbB1 LEU 392 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.74 2jjbB1 LEU 392 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.75 2jjbB1 LYS 393 H -0.09 0.09 -0.05 -0.55 8.42 7.81 2jjbB1 LYS 393 HA -0.02 0.16 0.55 -0.75 4.32 4.25 2jjbB1 LYS 393 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 2jjbB1 LYS 393 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 2jjbB1 LYS 393 HG2 0.02 0.02 -0.07 -0.04 1.46 1.39 2jjbB1 LYS 393 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 2jjbB1 LYS 393 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 2jjbB1 LYS 393 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2jjbB1 LYS 393 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2jjbB1 LYS 393 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2jjbB1 SER 394 H -0.08 0.00 -0.15 -0.55 8.46 7.68 2jjbB1 SER 394 HA 0.08 0.20 0.60 -0.75 4.49 4.61 2jjbB1 SER 394 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 2jjbB1 SER 394 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.86 2jjbB1 HIS 395 H -0.18 0.13 -0.41 -0.55 8.41 7.42 2jjbB1 HIS 395 HA -0.09 0.04 0.29 -0.75 4.63 4.12 2jjbB1 HIS 395 HB2 0.04 0.15 0.17 -0.04 3.26 3.58 2jjbB1 HIS 395 HB3 0.15 -0.09 0.20 -0.04 3.20 3.41 2jjbB1 HIS 395 HD2 -0.01 0.07 -0.48 -0.04 6.97 6.51 2jjbB1 HIS 395 HE1 0.03 -0.03 0.04 -0.04 7.75 7.74 2jjbB1 LYS 396 H -0.42 0.22 0.03 -0.55 8.42 7.69 2jjbB1 LYS 396 HA 0.14 0.15 0.83 -0.75 4.32 4.69 2jjbB1 LYS 396 HB2 -0.05 -0.13 -0.13 -0.04 1.87 1.51 2jjbB1 LYS 396 HB3 -0.00 0.11 -0.01 -0.04 1.79 1.84 2jjbB1 VAL 397 H 0.18 0.14 0.16 -0.55 8.24 8.17 2jjbB1 VAL 397 HA 0.22 0.14 0.75 -0.75 4.13 4.50 2jjbB1 VAL 397 HB 0.03 -0.14 0.05 -0.04 2.12 2.02 2jjbB1 VAL 397 HG13 0.07 0.07 -0.37 -0.04 0.97 0.70 2jjbB1 VAL 397 HG23 0.21 0.11 0.06 -0.04 0.95 1.29 2jjbB1 ARG 398 H 0.06 0.70 0.26 -0.55 8.46 8.93 2jjbB1 ARG 398 HA -0.00 0.09 0.47 -0.75 4.34 4.14 2jjbB1 ARG 398 HB2 0.03 0.11 0.06 -0.04 1.90 2.06 2jjbB1 ARG 398 HB3 0.02 -0.17 0.04 -0.04 1.80 1.66 2jjbB1 ARG 398 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 2jjbB1 ARG 398 HG3 -0.04 0.05 -0.11 -0.04 1.67 1.52 2jjbB1 ARG 398 HD2 -0.01 -0.01 -0.22 -0.04 3.22 2.94 2jjbB1 ARG 398 HD3 0.02 -0.07 -0.29 -0.04 3.22 2.84 2jjbB1 ASN 399 H 0.03 0.08 0.13 -0.55 8.53 8.23 2jjbB1 ASN 399 HA 0.04 0.00 0.63 -0.75 4.76 4.68 2jjbB1 ASN 399 HB2 0.04 0.00 0.09 -0.04 2.88 2.97 2jjbB1 ASN 399 HB3 0.09 0.00 -0.03 -0.04 2.79 2.81 2jjbB1 ASN 399 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.97 2jjbB1 ASN 399 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2jjbB1 GLN 400 H 0.07 0.02 -0.01 -0.55 8.47 8.00 2jjbB1 GLN 400 HA 0.06 0.05 0.20 -0.75 4.36 3.92 2jjbB1 GLN 400 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 2jjbB1 GLN 400 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 2jjbB1 GLN 400 HG2 -0.07 0.03 -0.50 -0.04 2.40 1.82 2jjbB1 GLN 400 HG3 -0.03 0.01 -0.03 -0.04 2.39 2.29 2jjbB1 GLN 400 HE21 0.02 -0.12 -0.08 -0.04 6.97 6.75 2jjbB1 GLN 400 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2jjbB1 LEU 401 H -0.26 0.13 0.16 -0.55 8.37 7.85 2jjbB1 LEU 401 HA -0.56 0.19 0.82 -0.75 4.35 4.05 2jjbB1 LEU 401 HB2 -2.72 0.09 0.05 -0.04 1.64 -0.98 2jjbB1 LEU 401 HB3 -1.00 -0.05 0.14 -0.04 1.64 0.69 2jjbB1 LEU 401 HG -0.48 -0.07 -0.31 -0.04 1.64 0.75 2jjbB1 LEU 401 HD13 -0.54 -0.00 -0.01 -0.04 0.93 0.34 2jjbB1 LEU 401 HD23 -1.03 0.02 -0.10 -0.04 0.89 -0.26 2jjbB1 THR 402 H -0.14 0.24 0.21 -0.55 8.28 8.05 2jjbB1 THR 402 HA 0.03 0.23 0.81 -0.75 4.39 4.71 2jjbB1 THR 402 HB 0.38 0.17 0.27 -0.04 4.32 5.10 2jjbB1 THR 402 HG23 -0.07 0.02 -0.17 -0.04 1.22 0.96 2jjbB1 ALA 403 H 0.34 0.73 0.29 -0.55 8.40 9.21 2jjbB1 ALA 403 HA 0.15 0.12 0.42 -0.75 4.34 4.27 2jjbB1 ALA 403 HB3 0.26 0.07 0.11 -0.04 1.41 1.81 2jjbB1 ALA 404 H 0.32 0.08 -0.34 -0.55 8.40 7.91 2jjbB1 ALA 404 HA 0.48 0.08 0.45 -0.75 4.34 4.60 2jjbB1 ALA 404 HB3 -0.29 -0.02 0.03 -0.04 1.41 1.08 2jjbB1 ALA 405 H 0.13 0.48 -0.36 -0.55 8.40 8.10 2jjbB1 ALA 405 HA 0.21 0.02 0.30 -0.75 4.34 4.11 2jjbB1 ALA 405 HB3 0.13 0.03 0.12 -0.04 1.41 1.65 2jjbB1 LEU 406 H 0.21 0.37 -0.45 -0.55 8.37 7.94 2jjbB1 LEU 406 HA 0.11 0.12 0.62 -0.75 4.35 4.44 2jjbB1 LEU 406 HB2 0.05 0.13 0.02 -0.04 1.64 1.80 2jjbB1 LEU 406 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.57 2jjbB1 LEU 406 HG 0.02 -0.02 0.02 -0.04 1.64 1.61 2jjbB1 LEU 406 HD13 0.06 0.02 -0.06 -0.04 0.93 0.91 2jjbB1 LEU 406 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.85 2jjbB1 PHE 407 H 0.40 0.48 -0.27 -0.55 8.34 8.40 2jjbB1 PHE 407 HA 0.16 0.00 0.26 -0.75 4.62 4.30 2jjbB1 PHE 407 HB2 0.05 0.19 0.07 -0.04 3.15 3.42 2jjbB1 PHE 407 HB3 0.07 -0.01 0.00 -0.04 3.06 3.09 2jjbB1 PHE 407 HD2 0.16 0.07 0.06 -0.04 7.28 7.53 2jjbB1 PHE 407 HE2 0.39 -0.00 -0.07 -0.04 7.38 7.65 2jjbB1 PHE 407 HZ 0.64 -0.02 -0.08 -0.04 7.32 7.82 2jjbB1 PRO 408 HA -0.11 0.06 0.49 -0.51 4.44 4.37 2jjbB1 PRO 408 HB2 -0.94 0.04 -0.05 -0.04 2.28 1.29 2jjbB1 PRO 408 HB3 -0.62 0.03 -0.03 -0.04 2.02 1.35 2jjbB1 PRO 408 HG2 -0.82 0.09 0.01 -0.04 2.03 1.27 2jjbB1 PRO 408 HG3 -0.24 0.06 -0.01 -0.04 2.03 1.80 2jjbB1 PRO 408 HD2 -0.06 0.38 -0.25 -0.04 3.68 3.71 2jjbB1 PRO 408 HD3 0.08 0.09 -0.06 -0.04 3.65 3.73 2jjbB1 LEU 409 H -0.04 0.29 -0.35 -0.55 8.37 7.73 2jjbB1 LEU 409 HA 0.02 0.03 0.51 -0.75 4.35 4.15 2jjbB1 LEU 409 HB2 0.03 0.16 0.14 -0.04 1.64 1.93 2jjbB1 LEU 409 HB3 0.11 0.12 -0.08 -0.04 1.64 1.75 2jjbB1 LEU 409 HG -0.57 -0.01 -0.00 -0.04 1.64 1.01 2jjbB1 LEU 409 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 2jjbB1 LEU 409 HD23 -0.02 0.05 -0.09 -0.04 0.89 0.78 2jjbB1 TYR 410 H 0.15 0.43 -0.00 -0.55 8.29 8.32 2jjbB1 TYR 410 HA -0.02 0.02 0.30 -0.75 4.56 4.11 2jjbB1 TYR 410 HB2 -0.16 0.07 0.08 -0.04 3.06 3.01 2jjbB1 TYR 410 HB3 -0.09 0.07 0.14 -0.04 2.98 3.07 2jjbB1 TYR 410 HD2 -0.07 0.00 -0.03 -0.04 7.15 7.01 2jjbB1 TYR 410 HE2 0.08 -0.01 -0.07 -0.04 6.85 6.80 2jjbB1 VAL 411 H 0.12 0.40 -0.30 -0.55 8.24 7.91 2jjbB1 VAL 411 HA -0.14 0.15 0.60 -0.75 4.13 3.99 2jjbB1 VAL 411 HB 0.19 -0.05 0.12 -0.04 2.12 2.34 2jjbB1 VAL 411 HG13 0.11 0.01 -0.20 -0.04 0.97 0.85 2jjbB1 VAL 411 HG23 0.14 0.05 -0.02 -0.04 0.95 1.08 2jjbB1 ASN 412 H 0.11 0.45 -0.53 -0.55 8.53 8.02 2jjbB1 ASN 412 HA 0.21 0.07 0.32 -0.75 4.76 4.60 2jjbB1 ASN 412 HB2 0.08 0.11 0.04 -0.04 2.88 3.07 2jjbB1 ASN 412 HB3 0.02 -0.05 0.19 -0.04 2.79 2.91 2jjbB1 ASN 412 HD21 -0.07 -0.01 -0.07 -0.04 7.03 6.84 2jjbB1 ASN 412 HD22 -0.04 -0.02 -0.21 -0.04 7.74 7.43 2jjbB1 ALA 413 H -0.04 0.35 -0.08 -0.55 8.40 8.08 2jjbB1 ALA 413 HA -0.46 0.16 0.72 -0.75 4.34 4.00 2jjbB1 ALA 413 HB3 -0.67 -0.03 0.05 -0.04 1.41 0.72 2jjbB1 ALA 414 H 0.00 0.20 -0.13 -0.55 8.40 7.93 2jjbB1 ALA 414 HA -0.06 0.03 0.18 -0.75 4.34 3.73 2jjbB1 ALA 414 HB3 -0.21 -0.02 -0.17 -0.04 1.41 0.96 2jjbB1 ALA 415 H -0.08 0.10 0.13 -0.55 8.40 8.00 2jjbB1 ALA 415 HA -0.00 0.17 0.60 -0.75 4.34 4.35 2jjbB1 ALA 415 HB3 -0.15 0.00 0.12 -0.04 1.41 1.34 2jjbB1 LYS 416 H 0.04 0.21 0.17 -0.55 8.42 8.29 2jjbB1 LYS 416 HA 0.15 0.15 0.35 -0.75 4.32 4.23 2jjbB1 ASP 417 H -0.05 0.09 -0.14 -0.55 8.40 7.75 2jjbB1 ASP 417 HA -0.02 0.13 0.41 -0.75 4.63 4.40 2jjbB1 ASP 417 HB2 -0.03 0.06 0.07 -0.04 2.71 2.77 2jjbB1 ASP 417 HB3 -0.04 0.01 0.08 -0.04 2.70 2.72 2jjbB1 ARG 418 H -0.20 0.11 -0.40 -0.55 8.46 7.43 2jjbB1 ARG 418 HA -0.23 0.11 0.47 -0.75 4.34 3.94 2jjbB1 ARG 418 HB2 -0.32 0.06 0.06 -0.04 1.90 1.65 2jjbB1 ARG 418 HB3 -0.85 0.01 -0.03 -0.04 1.80 0.89 2jjbB1 ARG 418 HG2 -1.42 0.05 -0.07 -0.04 1.67 0.18 2jjbB1 ARG 418 HG3 -0.60 -0.09 -0.04 -0.04 1.67 0.91 2jjbB1 ARG 418 HD2 -0.66 -0.07 0.01 -0.04 3.22 2.47 2jjbB1 ARG 418 HD3 -2.08 0.02 -0.06 -0.04 3.22 1.07 2jjbB1 ALA 419 H -0.17 0.56 -0.14 -0.55 8.40 8.10 2jjbB1 ALA 419 HA -0.11 -0.01 0.47 -0.75 4.34 3.94 2jjbB1 ALA 419 HB3 -0.66 0.06 0.04 -0.04 1.41 0.81 2jjbB1 ASN 420 H -0.02 0.45 -0.22 -0.55 8.53 8.20 2jjbB1 ASN 420 HA 0.05 0.03 0.50 -0.75 4.76 4.59 2jjbB1 ASN 420 HB2 0.03 0.09 0.12 -0.04 2.88 3.08 2jjbB1 ASN 420 HB3 0.05 -0.04 0.05 -0.04 2.79 2.81 2jjbB1 ASN 420 HD21 0.05 -0.00 -0.03 -0.04 7.03 7.00 2jjbB1 ASN 420 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.68 2jjbB1 LYS 421 H 0.08 0.39 -0.17 -0.55 8.42 8.15 2jjbB1 LYS 421 HA 0.14 0.02 0.57 -0.75 4.32 4.29 2jjbB1 LYS 421 HB2 0.29 0.04 0.22 -0.04 1.87 2.38 2jjbB1 LYS 421 HB3 0.35 0.17 0.06 -0.04 1.79 2.34 2jjbB1 LYS 421 HG2 0.15 -0.02 0.08 -0.04 1.46 1.63 2jjbB1 LYS 421 HG3 0.11 0.10 0.10 -0.04 1.46 1.72 2jjbB1 LYS 421 HD2 0.38 -0.07 -0.04 -0.04 1.69 1.92 2jjbB1 LYS 421 HD3 0.38 0.02 0.01 -0.04 1.68 2.05 2jjbB1 LYS 421 HE2 0.06 -0.02 -0.08 -0.04 2.99 2.91 2jjbB1 LYS 421 HE3 0.19 -0.03 -0.05 -0.04 2.99 3.06 2jjbB1 MET 422 H 0.19 0.60 -0.13 -0.55 8.47 8.59 2jjbB1 MET 422 HA 0.23 0.02 0.55 -0.75 4.52 4.55 2jjbB1 MET 422 HB2 0.13 0.16 0.17 -0.04 2.15 2.57 2jjbB1 MET 422 HB3 0.16 -0.09 -0.01 -0.04 2.03 2.05 2jjbB1 MET 422 HG2 0.45 0.19 0.05 -0.04 2.63 3.28 2jjbB1 MET 422 HG3 0.45 -0.00 0.02 -0.04 2.56 2.99 2jjbB1 MET 422 HE3 0.15 -0.01 -0.07 -0.04 2.10 2.13 2jjbB1 ALA 423 H 0.09 0.44 -0.25 -0.55 8.40 8.12 2jjbB1 ALA 423 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 2jjbB1 ALA 423 HB3 0.06 0.04 0.14 -0.04 1.41 1.60 2jjbB1 THR 424 H 0.10 0.44 -0.20 -0.55 8.28 8.07 2jjbB1 THR 424 HA 0.07 -0.00 0.40 -0.75 4.39 4.11 2jjbB1 THR 424 HB 0.13 0.17 0.23 -0.04 4.32 4.82 2jjbB1 THR 424 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.22 2jjbB1 ALA 425 H 0.18 0.67 0.06 -0.55 8.40 8.77 2jjbB1 ALA 425 HA 0.33 0.01 0.37 -0.75 4.34 4.30 2jjbB1 ALA 425 HB3 0.21 0.03 0.09 -0.04 1.41 1.69 2jjbB1 THR 426 H 0.09 0.64 -0.36 -0.55 8.28 8.10 2jjbB1 THR 426 HA 0.03 -0.06 0.38 -0.75 4.39 3.99 2jjbB1 THR 426 HB 0.05 0.14 0.16 -0.04 4.32 4.63 2jjbB1 THR 426 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 2jjbB1 LYS 427 H 0.05 0.60 -0.00 -0.55 8.42 8.51 2jjbB1 LYS 427 HA 0.02 -0.04 0.38 -0.75 4.32 3.93 2jjbB1 LYS 427 HB2 0.04 0.15 0.24 -0.04 1.87 2.26 2jjbB1 LYS 427 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.73 2jjbB1 LYS 427 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 2jjbB1 LYS 427 HG3 0.03 0.05 0.11 -0.04 1.46 1.60 2jjbB1 LYS 427 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2jjbB1 LYS 427 HD3 0.02 -0.10 -0.03 -0.04 1.68 1.54 2jjbB1 LYS 427 HE2 0.04 0.15 -0.28 -0.04 2.99 2.86 2jjbB1 LYS 427 HE3 0.04 0.01 -0.04 -0.04 2.99 2.97 2jjbB1 THR 428 H 0.03 0.59 -0.09 -0.55 8.28 8.27 2jjbB1 THR 428 HA -0.08 0.03 0.36 -0.75 4.39 3.95 2jjbB1 THR 428 HB -0.26 -0.05 0.05 -0.04 4.32 4.01 2jjbB1 THR 428 HG23 0.01 0.05 0.03 -0.04 1.22 1.28 2jjbB1 HIS 429 H 0.06 0.35 -0.20 -0.55 8.41 8.08 2jjbB1 HIS 429 HA -0.02 0.22 0.91 -0.75 4.63 4.98 2jjbB1 HIS 429 HB2 -0.16 0.17 0.06 -0.04 3.26 3.29 2jjbB1 HIS 429 HB3 -0.15 -0.14 -0.06 -0.04 3.20 2.81 2jjbB1 HIS 429 HD2 -0.03 -0.04 -0.02 -0.04 6.97 6.83 2jjbB1 HIS 429 HE1 0.27 0.02 -0.03 -0.04 7.75 7.96 2jjbB1 LEU 430 H 0.04 0.53 0.19 -0.55 8.37 8.59 2jjbB1 LEU 430 HA 0.02 0.17 0.90 -0.75 4.35 4.69 2jjbB1 LEU 430 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 2jjbB1 LEU 430 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 2jjbB1 LEU 430 HG -0.05 0.00 -0.33 -0.04 1.64 1.22 2jjbB1 LEU 430 HD13 -0.03 -0.02 -0.31 -0.04 0.93 0.53 2jjbB1 LEU 430 HD23 -0.02 0.07 -0.41 -0.04 0.89 0.49 2jjbB1 LEU 431 H 0.02 0.45 0.11 -0.55 8.37 8.41 2jjbB1 LEU 431 HA 0.03 -0.05 0.46 -0.75 4.35 4.04 2jjbB1 LEU 431 HB2 0.01 -0.10 -0.04 -0.04 1.64 1.46 2jjbB1 LEU 431 HB3 0.02 0.18 0.14 -0.04 1.64 1.95 2jjbB1 LEU 431 HG 0.09 0.07 -0.35 -0.04 1.64 1.41 2jjbB1 LEU 431 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.54 2jjbB1 LEU 431 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 2jjbB1 GLN 432 H 0.09 0.51 0.29 -0.55 8.47 8.81 2jjbB1 GLN 432 HA 0.07 0.20 0.79 -0.75 4.36 4.66 2jjbB1 GLN 432 HB2 0.05 0.06 -0.00 -0.04 2.15 2.21 2jjbB1 GLN 432 HB3 0.04 0.12 0.03 -0.04 2.02 2.17 2jjbB1 GLN 432 HG2 0.03 0.09 -0.51 -0.04 2.40 1.96 2jjbB1 GLN 432 HG3 0.02 -0.18 -0.16 -0.04 2.39 2.03 2jjbB1 GLN 432 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.86 2jjbB1 GLN 432 HE22 0.02 0.08 -0.29 -0.04 7.69 7.46 2jjbB1 PRO 433 HA -0.26 0.07 0.33 -0.51 4.44 4.07 2jjbB1 PRO 433 HB2 -0.04 -0.07 -0.16 -0.04 2.28 1.96 2jjbB1 PRO 433 HB3 -0.11 -0.01 0.06 -0.04 2.02 1.92 2jjbB1 PRO 433 HG2 -0.02 0.15 0.11 -0.04 2.03 2.23 2jjbB1 PRO 433 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2jjbB1 PRO 433 HD2 0.01 0.18 0.18 -0.04 3.68 4.01 2jjbB1 PRO 433 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 2jjbB1 GLY 434 H 0.03 0.60 -0.32 -0.55 8.43 8.20 2jjbB1 GLY 434 HA2 -0.00 0.19 0.55 -0.51 4.01 4.23 2jjbB1 GLY 434 HA3 0.02 0.09 0.14 -0.51 4.01 3.74 2jjbB1 GLY 435 H 0.17 0.52 -0.39 -0.55 8.43 8.18 2jjbB1 GLY 435 HA2 0.17 0.05 0.20 -0.51 4.01 3.93 2jjbB1 GLY 435 HA3 0.20 0.11 0.74 -0.51 4.01 4.55 2jjbB1 LEU 436 H -0.04 0.09 0.09 -0.55 8.37 7.96 2jjbB1 LEU 436 HA 0.01 0.19 0.48 -0.75 4.35 4.27 2jjbB1 LEU 436 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.57 2jjbB1 LEU 436 HB3 -0.09 -0.11 0.01 -0.04 1.64 1.41 2jjbB1 LEU 436 HG 0.00 0.27 -0.27 -0.04 1.64 1.61 2jjbB1 LEU 436 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.75 2jjbB1 LEU 436 HD23 -0.00 -0.05 -0.13 -0.04 0.89 0.67 2jjbB1 ASN 437 H 0.01 0.79 0.27 -0.55 8.53 9.05 2jjbB1 ASN 437 HA -0.02 0.03 0.31 -0.75 4.76 4.34 2jjbB1 ASN 437 HB2 0.02 0.28 0.14 -0.04 2.88 3.27 2jjbB1 ASN 437 HB3 0.02 -0.02 -0.10 -0.04 2.79 2.65 2jjbB1 ASN 437 HD21 0.01 -0.14 0.02 -0.04 7.03 6.87 2jjbB1 ASN 437 HD22 0.02 0.15 0.00 -0.04 7.74 7.87 2jjbB1 THR 438 H -0.01 0.33 0.10 -0.55 8.28 8.15 2jjbB1 THR 438 HA 0.03 0.02 0.46 -0.75 4.39 4.14 2jjbB1 THR 438 HB -0.01 -0.08 -0.07 -0.04 4.32 4.12 2jjbB1 THR 438 HG23 -0.33 -0.05 -0.21 -0.04 1.22 0.59 2jjbB1 THR 439 H 0.05 0.15 0.04 -0.55 8.28 7.97 2jjbB1 THR 439 HA 0.06 0.26 0.56 -0.75 4.39 4.51 2jjbB1 THR 439 HB 0.05 0.05 0.26 -0.04 4.32 4.64 2jjbB1 THR 439 HG23 0.22 -0.00 -0.07 -0.04 1.22 1.33 2jjbB1 SER 440 H -0.00 0.24 0.15 -0.55 8.46 8.30 2jjbB1 SER 440 HA 0.02 0.00 0.83 -0.75 4.49 4.59 2jjbB1 SER 440 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 2jjbB1 SER 440 HB3 0.03 0.00 0.21 -0.04 3.93 4.13 2jjbB1 VAL 441 H 0.04 -0.01 -0.11 -0.55 8.24 7.61 2jjbB1 VAL 441 HA 0.03 0.28 0.90 -0.75 4.13 4.60 2jjbB1 VAL 441 HB 0.05 -0.13 0.17 -0.04 2.12 2.16 2jjbB1 VAL 441 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 2jjbB1 VAL 441 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 2jjbB1 LYS 442 H 0.03 0.27 0.01 -0.55 8.42 8.18 2jjbB1 LYS 442 HA 0.04 0.36 0.65 -0.75 4.32 4.61 2jjbB1 LYS 442 HB2 0.02 -0.02 -0.05 -0.04 1.87 1.78 2jjbB1 LYS 442 HB3 0.03 0.04 0.15 -0.04 1.79 1.96 2jjbB1 LYS 442 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 2jjbB1 LYS 442 HG3 0.02 0.15 -0.22 -0.04 1.46 1.37 2jjbB1 LYS 442 HD2 0.01 -0.05 -0.10 -0.04 1.69 1.51 2jjbB1 LYS 442 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2jjbB1 LYS 442 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2jjbB1 LYS 442 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2jjbB1 SER 443 H 0.07 0.28 0.09 -0.55 8.46 8.35 2jjbB1 SER 443 HA 0.06 0.16 0.34 -0.75 4.49 4.29 2jjbB1 SER 443 HB2 0.09 0.35 0.10 -0.04 3.95 4.44 2jjbB1 SER 443 HB3 0.08 -0.08 0.01 -0.04 3.93 3.90 2jjbB1 GLY 444 H 0.06 0.15 -0.13 -0.55 8.43 7.97 2jjbB1 GLY 444 HA2 0.06 0.04 0.27 -0.51 4.01 3.86 2jjbB1 GLY 444 HA3 0.07 0.19 0.72 -0.51 4.01 4.49 2jjbB1 GLN 445 H 0.12 -0.07 -0.25 -0.55 8.47 7.73 2jjbB1 GLN 445 HA 0.21 0.17 0.62 -0.75 4.36 4.60 2jjbB1 GLN 445 HB2 0.22 -0.09 -0.19 -0.04 2.15 2.05 2jjbB1 GLN 445 HB3 0.33 0.00 -0.21 -0.04 2.02 2.10 2jjbB1 GLN 445 HG2 0.16 0.11 -0.23 -0.04 2.40 2.40 2jjbB1 GLN 445 HG3 0.24 -0.09 -0.31 -0.04 2.39 2.20 2jjbB1 GLN 445 HE21 0.12 0.01 -0.14 -0.04 6.97 6.93 2jjbB1 GLN 445 HE22 0.12 0.13 -0.22 -0.04 7.69 7.68 2jjbB1 GLN 446 H 0.30 0.05 0.14 -0.55 8.47 8.42 2jjbB1 GLN 446 HA 0.16 0.12 0.38 -0.75 4.36 4.26 2jjbB1 GLN 446 HB2 0.42 -0.01 0.18 -0.04 2.15 2.71 2jjbB1 GLN 446 HB3 0.31 0.00 -0.05 -0.04 2.02 2.23 2jjbB1 GLN 446 HG2 0.24 -0.01 0.07 -0.04 2.40 2.65 2jjbB1 GLN 446 HG3 0.31 0.06 0.07 -0.04 2.39 2.79 2jjbB1 GLN 446 HE21 0.18 -0.04 -0.04 -0.04 6.97 7.03 2jjbB1 GLN 446 HE22 0.42 0.02 -0.01 -0.04 7.69 8.07 2jjbB1 TRP 447 H 0.46 0.48 -0.06 -0.55 7.97 8.30 2jjbB1 TRP 447 HA -0.02 0.14 0.70 -0.75 4.62 4.68 2jjbB1 TRP 447 HB2 0.11 0.08 -0.16 -0.04 3.23 3.21 2jjbB1 TRP 447 HB3 -0.54 -0.07 0.03 -0.04 3.23 2.62 2jjbB1 TRP 447 HD1 -0.06 -0.00 -0.49 -0.04 7.22 6.62 2jjbB1 TRP 447 HE1 -0.49 0.04 -0.03 -0.04 10.20 9.68 2jjbB1 TRP 447 HE3 -1.95 -0.05 -0.06 -0.04 7.59 5.49 2jjbB1 TRP 447 HZ2 -0.77 -0.02 0.01 -0.04 7.44 6.62 2jjbB1 TRP 447 HZ3 -0.65 -0.08 -0.05 -0.04 7.13 6.31 2jjbB1 TRP 447 HH2 -0.92 -0.09 -0.03 -0.04 7.19 6.11 2jjbB1 ASP 448 H 0.08 0.64 -0.14 -0.55 8.40 8.43 2jjbB1 ASP 448 HA 0.11 -0.08 0.57 -0.75 4.63 4.48 2jjbB1 ASP 448 HB2 0.14 0.08 -0.26 -0.04 2.71 2.62 2jjbB1 ASP 448 HB3 0.09 0.28 0.15 -0.04 2.70 3.18 2jjbB1 ALA 449 H 0.05 -0.02 0.02 -0.55 8.40 7.90 2jjbB1 ALA 449 HA -0.00 0.00 0.54 -0.75 4.34 4.12 2jjbB1 ALA 449 HB3 0.02 0.10 -0.21 -0.04 1.41 1.27 2jjbB1 PRO 450 HA -0.01 0.06 0.35 -0.51 4.44 4.32 2jjbB1 PRO 450 HB2 -0.03 -0.19 0.23 -0.04 2.28 2.26 2jjbB1 PRO 450 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 2jjbB1 PRO 450 HG2 -0.05 0.02 -0.04 -0.04 2.03 1.92 2jjbB1 PRO 450 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2jjbB1 PRO 450 HD2 -0.02 0.15 0.20 -0.04 3.68 3.97 2jjbB1 PRO 450 HD3 -0.00 0.09 0.19 -0.04 3.65 3.89 2jjbB1 ASN 451 H -0.05 0.66 0.28 -0.55 8.53 8.87 2jjbB1 ASN 451 HA -0.24 0.19 0.68 -0.75 4.76 4.64 2jjbB1 ASN 451 HB2 -0.09 0.09 0.26 -0.04 2.88 3.09 2jjbB1 ASN 451 HB3 -0.62 -0.07 0.02 -0.04 2.79 2.08 2jjbB1 ASN 451 HD21 -0.01 -0.06 -0.08 -0.04 7.03 6.84 2jjbB1 ASN 451 HD22 0.01 0.15 0.10 -0.04 7.74 7.96 2jjbB1 GLY 452 H -0.29 0.84 0.43 -0.55 8.43 8.88 2jjbB1 GLY 452 HA2 -0.15 0.16 0.86 -0.51 4.01 4.37 2jjbB1 GLY 452 HA3 -0.08 0.09 0.25 -0.51 4.01 3.76 2jjbB1 TRP 453 H -0.13 0.21 0.12 -0.55 7.97 7.62 2jjbB1 TRP 453 HA -0.33 0.23 0.99 -0.75 4.62 4.76 2jjbB1 TRP 453 HB2 -0.63 -0.08 0.11 -0.04 3.23 2.59 2jjbB1 TRP 453 HB3 -0.84 -0.00 0.03 -0.04 3.23 2.38 2jjbB1 TRP 453 HD1 -0.89 0.00 -0.13 -0.04 7.22 6.16 2jjbB1 TRP 453 HE1 -1.13 0.44 -0.02 -0.04 10.20 9.45 2jjbB1 TRP 453 HE3 0.06 0.00 0.09 -0.04 7.59 7.70 2jjbB1 TRP 453 HZ2 -0.51 -0.00 -0.10 -0.04 7.44 6.79 2jjbB1 TRP 453 HZ3 0.22 -0.06 -0.06 -0.04 7.13 7.20 2jjbB1 TRP 453 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.06 2jjbB1 ALA 454 H -0.20 0.28 0.13 -0.55 8.40 8.07 2jjbB1 ALA 454 HA -0.66 0.07 0.29 -0.75 4.34 3.29 2jjbB1 ALA 454 HB3 -0.12 0.03 -0.03 -0.04 1.41 1.24 2jjbB1 PRO 455 HA -1.58 0.07 0.38 -0.51 4.44 2.79 2jjbB1 PRO 455 HB2 -1.09 0.06 -0.05 -0.04 2.28 1.17 2jjbB1 PRO 455 HB3 -2.13 0.02 0.05 -0.04 2.02 -0.08 2jjbB1 PRO 455 HG2 -0.99 0.00 -0.03 -0.04 2.03 0.97 2jjbB1 PRO 455 HG3 -2.98 0.07 -0.00 -0.04 2.03 -0.92 2jjbB1 PRO 455 HD2 -1.35 0.01 -0.21 -0.04 3.68 2.09 2jjbB1 PRO 455 HD3 -2.61 0.08 0.04 -0.04 3.65 1.12 2jjbB1 LEU 456 H -0.38 0.24 -0.21 -0.55 8.37 7.48 2jjbB1 LEU 456 HA 0.01 0.01 0.34 -0.75 4.35 3.94 2jjbB1 LEU 456 HB2 -0.07 0.11 0.09 -0.04 1.64 1.73 2jjbB1 LEU 456 HB3 0.08 0.02 0.01 -0.04 1.64 1.71 2jjbB1 LEU 456 HG 0.18 -0.04 0.00 -0.04 1.64 1.75 2jjbB1 LEU 456 HD13 -0.05 -0.00 -0.00 -0.04 0.93 0.83 2jjbB1 LEU 456 HD23 0.75 -0.00 -0.12 -0.04 0.89 1.48 2jjbB1 GLN 457 H -0.37 0.40 -0.19 -0.55 8.47 7.76 2jjbB1 GLN 457 HA -0.19 0.02 0.43 -0.75 4.36 3.87 2jjbB1 GLN 457 HB2 -0.43 0.09 0.04 -0.04 2.15 1.81 2jjbB1 GLN 457 HB3 -0.37 0.01 -0.01 -0.04 2.02 1.61 2jjbB1 GLN 457 HG2 -0.76 0.19 -0.25 -0.04 2.40 1.54 2jjbB1 GLN 457 HG3 -2.44 0.01 -0.16 -0.04 2.39 -0.25 2jjbB1 GLN 457 HE21 -0.17 0.61 0.11 -0.04 6.97 7.48 2jjbB1 GLN 457 HE22 -0.32 -0.11 -0.07 -0.04 7.69 7.15 2jjbB1 TRP 458 H -0.03 0.48 -0.14 -0.55 7.97 7.73 2jjbB1 TRP 458 HA -0.04 0.07 0.37 -0.75 4.62 4.26 2jjbB1 TRP 458 HB2 -0.02 0.01 0.08 -0.04 3.23 3.25 2jjbB1 TRP 458 HB3 0.08 0.04 0.12 -0.04 3.23 3.43 2jjbB1 TRP 458 HD1 0.41 -0.03 -0.12 -0.04 7.22 7.44 2jjbB1 TRP 458 HE1 0.22 0.02 -0.07 -0.04 10.20 10.33 2jjbB1 TRP 458 HE3 0.01 -0.01 -0.05 -0.04 7.59 7.50 2jjbB1 TRP 458 HZ2 0.09 0.03 -0.05 -0.04 7.44 7.48 2jjbB1 TRP 458 HZ3 0.02 0.05 -0.17 -0.04 7.13 6.99 2jjbB1 TRP 458 HH2 0.05 0.11 -0.10 -0.04 7.19 7.20 2jjbB1 VAL 459 H -0.09 0.63 0.04 -0.55 8.24 8.27 2jjbB1 VAL 459 HA -0.87 0.03 0.41 -0.75 4.13 2.94 2jjbB1 VAL 459 HB -0.39 0.03 0.08 -0.04 2.12 1.80 2jjbB1 VAL 459 HG13 -1.39 -0.01 -0.19 -0.04 0.97 -0.66 2jjbB1 VAL 459 HG23 -0.42 0.03 -0.01 -0.04 0.95 0.51 2jjbB1 ALA 460 H -0.17 0.50 -0.25 -0.55 8.40 7.94 2jjbB1 ALA 460 HA -0.08 -0.02 0.43 -0.75 4.34 3.92 2jjbB1 ALA 460 HB3 -0.05 0.02 0.07 -0.04 1.41 1.42 2jjbB1 THR 461 H -0.15 0.67 -0.04 -0.55 8.28 8.21 2jjbB1 THR 461 HA -0.10 -0.04 0.48 -0.75 4.39 3.98 2jjbB1 THR 461 HB -0.34 0.03 0.18 -0.04 4.32 4.14 2jjbB1 THR 461 HG23 -0.12 -0.01 -0.11 -0.04 1.22 0.94 2jjbB1 GLU 462 H -0.55 0.67 -0.12 -0.55 8.60 8.06 2jjbB1 GLU 462 HA -0.30 0.02 0.34 -0.75 4.29 3.60 2jjbB1 GLU 462 HB2 -0.19 0.07 0.12 -0.04 2.09 2.05 2jjbB1 GLU 462 HB3 -0.08 0.01 -0.01 -0.04 1.99 1.87 2jjbB1 GLU 462 HG2 -2.14 0.04 0.04 -0.04 2.34 0.23 2jjbB1 GLU 462 HG3 -0.70 -0.05 -0.03 -0.04 2.34 1.52 2jjbB1 GLY 463 H -0.04 0.62 -0.10 -0.55 8.43 8.37 2jjbB1 GLY 463 HA2 0.14 0.09 0.05 -0.51 4.01 3.78 2jjbB1 GLY 463 HA3 0.07 0.04 0.23 -0.51 4.01 3.84 2jjbB1 LEU 464 H -0.01 0.59 -0.23 -0.55 8.37 8.18 2jjbB1 LEU 464 HA 0.09 0.02 0.42 -0.75 4.35 4.13 2jjbB1 LEU 464 HB2 -0.00 0.13 0.13 -0.04 1.64 1.86 2jjbB1 LEU 464 HB3 0.03 -0.01 0.05 -0.04 1.64 1.68 2jjbB1 LEU 464 HG 0.02 0.02 0.01 -0.04 1.64 1.65 2jjbB1 LEU 464 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 2jjbB1 LEU 464 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2jjbB1 GLN 465 H -0.03 0.63 -0.09 -0.55 8.47 8.44 2jjbB1 GLN 465 HA 0.02 -0.09 0.31 -0.75 4.36 3.84 2jjbB1 GLN 465 HB2 -0.07 0.14 0.14 -0.04 2.15 2.32 2jjbB1 GLN 465 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.89 2jjbB1 GLN 465 HG2 -0.05 0.14 0.03 -0.04 2.40 2.48 2jjbB1 GLN 465 HG3 -0.08 -0.02 -0.08 -0.04 2.39 2.17 2jjbB1 GLN 465 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.93 2jjbB1 GLN 465 HE22 0.02 0.03 -0.05 -0.04 7.69 7.66 2jjbB1 ASN 466 H 0.03 0.62 -0.28 -0.55 8.53 8.36 2jjbB1 ASN 466 HA -0.07 -0.02 0.32 -0.75 4.76 4.23 2jjbB1 ASN 466 HB2 0.15 0.24 0.12 -0.04 2.88 3.35 2jjbB1 ASN 466 HB3 -0.21 -0.07 0.03 -0.04 2.79 2.50 2jjbB1 ASN 466 HD21 -0.07 -0.00 -0.00 -0.04 7.03 6.91 2jjbB1 ASN 466 HD22 0.05 0.20 0.04 -0.04 7.74 7.99 2jjbB1 TYR 467 H 0.22 0.32 -0.50 -0.55 8.29 7.78 2jjbB1 TYR 467 HA 0.01 0.20 0.90 -0.75 4.56 4.91 2jjbB1 TYR 467 HB2 0.02 0.02 0.07 -0.04 3.06 3.13 2jjbB1 TYR 467 HB3 0.02 -0.07 0.15 -0.04 2.98 3.03 2jjbB1 TYR 467 HD2 0.01 0.12 0.00 -0.04 7.15 7.24 2jjbB1 TYR 467 HE2 -0.01 0.12 -0.01 -0.04 6.85 6.91 2jjbB1 GLY 468 H 0.04 0.64 -0.26 -0.55 8.43 8.31 2jjbB1 GLY 468 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 2jjbB1 GLY 468 HA3 0.04 0.04 0.42 -0.51 4.01 4.00 2jjbB1 GLN 469 H 0.08 0.65 -0.24 -0.55 8.47 8.41 2jjbB1 GLN 469 HA 0.05 0.11 0.71 -0.75 4.36 4.48 2jjbB1 GLN 469 HB2 0.07 0.06 0.13 -0.04 2.15 2.36 2jjbB1 GLN 469 HB3 0.05 -0.14 0.14 -0.04 2.02 2.02 2jjbB1 GLN 469 HG2 0.09 0.17 -0.23 -0.04 2.40 2.39 2jjbB1 GLN 469 HG3 0.07 0.02 -0.04 -0.04 2.39 2.39 2jjbB1 GLN 469 HE21 0.05 -0.01 0.03 -0.04 6.97 7.00 2jjbB1 GLN 469 HE22 0.06 0.03 -0.02 -0.04 7.69 7.71 2jjbB1 LYS 470 H 0.04 0.48 -0.23 -0.55 8.42 8.15 2jjbB1 LYS 470 HA 0.04 0.07 0.13 -0.75 4.32 3.80 2jjbB1 LYS 470 HB2 0.04 0.07 0.01 -0.04 1.87 1.95 2jjbB1 LYS 470 HB3 0.04 0.01 0.03 -0.04 1.79 1.82 2jjbB1 GLU 471 H 0.03 0.12 -0.16 -0.55 8.60 8.04 2jjbB1 GLU 471 HA 0.04 0.12 0.33 -0.75 4.29 4.02 2jjbB1 GLU 471 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2jjbB1 GLU 471 HB3 0.02 -0.03 0.05 -0.04 1.99 2.00 2jjbB1 GLU 471 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.22 2jjbB1 GLU 471 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2jjbB1 VAL 472 H 0.03 0.12 -0.14 -0.55 8.24 7.70 2jjbB1 VAL 472 HA -0.01 0.08 0.39 -0.75 4.13 3.84 2jjbB1 VAL 472 HB 0.02 0.06 0.05 -0.04 2.12 2.21 2jjbB1 VAL 472 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 2jjbB1 VAL 472 HG23 0.03 0.01 0.04 -0.04 0.95 0.98 2jjbB1 ALA 473 H 0.02 0.40 -0.20 -0.55 8.40 8.08 2jjbB1 ALA 473 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 2jjbB1 ALA 473 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2jjbB1 MET 474 H 0.06 0.57 -0.20 -0.55 8.47 8.35 2jjbB1 MET 474 HA 0.15 0.02 0.44 -0.75 4.52 4.39 2jjbB1 MET 474 HB2 0.11 0.10 0.17 -0.04 2.15 2.49 2jjbB1 MET 474 HB3 0.30 -0.03 0.01 -0.04 2.03 2.26 2jjbB1 MET 474 HG2 0.10 0.21 0.08 -0.04 2.63 2.97 2jjbB1 MET 474 HG3 0.15 -0.03 -0.01 -0.04 2.56 2.63 2jjbB1 MET 474 HE3 0.28 -0.00 -0.04 -0.04 2.10 2.30 2jjbB1 ASP 475 H 0.02 0.55 -0.09 -0.55 8.40 8.33 2jjbB1 ASP 475 HA -0.09 0.01 0.43 -0.75 4.63 4.23 2jjbB1 ASP 475 HB2 -0.10 0.11 0.19 -0.04 2.71 2.88 2jjbB1 ASP 475 HB3 -0.37 -0.02 -0.05 -0.04 2.70 2.22 2jjbB1 ILE 476 H -0.05 0.62 -0.10 -0.55 8.25 8.18 2jjbB1 ILE 476 HA -0.03 -0.04 0.38 -0.75 4.18 3.73 2jjbB1 ILE 476 HB -0.01 0.16 0.14 -0.04 1.89 2.14 2jjbB1 ILE 476 HG12 -0.02 -0.10 -0.05 -0.04 1.49 1.27 2jjbB1 ILE 476 HG13 -0.04 0.08 0.01 -0.04 1.21 1.22 2jjbB1 ILE 476 HG23 -0.03 -0.04 -0.07 -0.04 0.93 0.75 2jjbB1 ILE 476 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.63 2jjbB1 SER 477 H 0.06 0.53 -0.20 -0.55 8.46 8.31 2jjbB1 SER 477 HA 0.11 -0.07 0.35 -0.75 4.49 4.12 2jjbB1 SER 477 HB2 0.06 0.12 0.17 -0.04 3.95 4.26 2jjbB1 SER 477 HB3 -0.03 -0.01 -0.00 -0.04 3.93 3.84 2jjbB1 TRP 478 H 0.29 0.77 0.01 -0.55 7.97 8.49 2jjbB1 TRP 478 HA 0.05 0.00 0.44 -0.75 4.62 4.35 2jjbB1 TRP 478 HB2 0.08 0.10 0.16 -0.04 3.23 3.52 2jjbB1 TRP 478 HB3 0.12 -0.02 -0.01 -0.04 3.23 3.28 2jjbB1 TRP 478 HD1 0.03 0.06 -0.00 -0.04 7.22 7.27 2jjbB1 TRP 478 HE1 0.03 0.05 0.04 -0.04 10.20 10.27 2jjbB1 TRP 478 HE3 0.02 -0.04 0.02 -0.04 7.59 7.55 2jjbB1 TRP 478 HZ2 0.03 0.11 0.03 -0.04 7.44 7.57 2jjbB1 TRP 478 HZ3 0.01 0.31 0.00 -0.04 7.13 7.41 2jjbB1 TRP 478 HH2 0.02 -0.07 0.00 -0.04 7.19 7.10 2jjbB1 HIS 479 H 0.34 0.62 -0.09 -0.55 8.41 8.73 2jjbB1 HIS 479 HA 0.08 0.05 0.38 -0.75 4.63 4.39 2jjbB1 HIS 479 HB2 0.10 -0.02 0.09 -0.04 3.26 3.39 2jjbB1 HIS 479 HB3 0.06 -0.04 -0.27 -0.04 3.20 2.91 2jjbB1 HIS 479 HD2 0.14 -0.13 -0.01 -0.04 6.97 6.93 2jjbB1 HIS 479 HE1 0.03 -0.04 -0.15 -0.04 7.75 7.54 2jjbB1 PHE 480 H 0.25 0.65 -0.10 -0.55 8.34 8.59 2jjbB1 PHE 480 HA -0.10 0.24 0.40 -0.75 4.62 4.42 2jjbB1 PHE 480 HB2 -0.04 -0.08 0.13 -0.04 3.15 3.12 2jjbB1 PHE 480 HB3 -0.06 0.07 0.08 -0.04 3.06 3.10 2jjbB1 PHE 480 HD2 -0.13 0.13 -0.04 -0.04 7.28 7.20 2jjbB1 PHE 480 HE2 -0.13 0.01 -0.10 -0.04 7.38 7.12 2jjbB1 PHE 480 HZ -0.10 -0.08 -0.07 -0.04 7.32 7.03 2jjbB1 LEU 481 H 0.02 0.67 -0.11 -0.55 8.37 8.40 2jjbB1 LEU 481 HA -0.32 -0.07 0.40 -0.75 4.35 3.61 2jjbB1 LEU 481 HB2 -0.18 0.23 0.17 -0.04 1.64 1.82 2jjbB1 LEU 481 HB3 -0.21 -0.09 -0.04 -0.04 1.64 1.25 2jjbB1 LEU 481 HG -0.06 0.03 0.05 -0.04 1.64 1.62 2jjbB1 LEU 481 HD13 -0.29 -0.03 -0.28 -0.04 0.93 0.29 2jjbB1 LEU 481 HD23 -0.14 -0.02 0.02 -0.04 0.89 0.71 2jjbB1 THR 482 H -0.06 0.69 -0.14 -0.55 8.28 8.22 2jjbB1 THR 482 HA -0.22 -0.03 0.48 -0.75 4.39 3.86 2jjbB1 THR 482 HB -0.11 0.15 0.18 -0.04 4.32 4.50 2jjbB1 THR 482 HG23 -0.43 -0.03 -0.04 -0.04 1.22 0.68 2jjbB1 ASN 483 H -0.23 0.58 -0.07 -0.55 8.53 8.26 2jjbB1 ASN 483 HA -0.17 0.00 0.57 -0.75 4.76 4.41 2jjbB1 ASN 483 HB2 -0.18 0.20 0.28 -0.04 2.88 3.14 2jjbB1 ASN 483 HB3 -0.59 0.02 0.17 -0.04 2.79 2.35 2jjbB1 ASN 483 HD21 0.03 0.39 0.04 -0.04 7.03 7.45 2jjbB1 ASN 483 HD22 0.00 0.36 0.08 -0.04 7.74 8.14 2jjbB1 VAL 484 H -0.65 0.61 -0.09 -0.55 8.24 7.56 2jjbB1 VAL 484 HA -0.56 -0.05 0.40 -0.75 4.13 3.17 2jjbB1 VAL 484 HB -0.48 0.12 0.20 -0.04 2.12 1.92 2jjbB1 VAL 484 HG13 -0.19 -0.03 -0.13 -0.04 0.97 0.58 2jjbB1 VAL 484 HG23 -1.28 0.01 -0.00 -0.04 0.95 -0.36 2jjbB1 GLN 485 H -0.23 0.89 0.06 -0.55 8.47 8.65 2jjbB1 GLN 485 HA 0.01 -0.06 0.49 -0.75 4.36 4.04 2jjbB1 GLN 485 HB2 -0.09 -0.03 0.15 -0.04 2.15 2.13 2jjbB1 GLN 485 HB3 -0.10 0.14 0.18 -0.04 2.02 2.20 2jjbB1 GLN 485 HG2 0.04 0.12 0.03 -0.04 2.40 2.55 2jjbB1 GLN 485 HG3 0.10 0.01 -0.09 -0.04 2.39 2.37 2jjbB1 GLN 485 HE21 0.16 -0.08 0.09 -0.04 6.97 7.10 2jjbB1 GLN 485 HE22 0.16 0.05 0.06 -0.04 7.69 7.92 2jjbB1 HIS 486 H -0.09 0.76 -0.07 -0.55 8.41 8.46 2jjbB1 HIS 486 HA -0.01 -0.02 0.45 -0.75 4.63 4.30 2jjbB1 HIS 486 HB2 -0.03 0.16 0.22 -0.04 3.26 3.58 2jjbB1 HIS 486 HB3 -0.02 -0.09 0.04 -0.04 3.20 3.09 2jjbB1 HIS 486 HD2 -0.00 -0.08 -0.07 -0.04 6.97 6.78 2jjbB1 HIS 486 HE1 -0.01 -0.08 -0.01 -0.04 7.75 7.61 2jjbB1 THR 487 H 0.09 0.51 0.02 -0.55 8.28 8.35 2jjbB1 THR 487 HA 0.04 -0.01 0.56 -0.75 4.39 4.22 2jjbB1 THR 487 HB 0.22 0.11 0.16 -0.04 4.32 4.77 2jjbB1 THR 487 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 2jjbB1 TYR 488 H 0.13 0.57 -0.13 -0.55 8.29 8.31 2jjbB1 TYR 488 HA -0.08 -0.02 0.55 -0.75 4.56 4.26 2jjbB1 TYR 488 HB2 -0.07 0.02 0.08 -0.04 3.06 3.05 2jjbB1 TYR 488 HB3 -0.06 0.07 0.17 -0.04 2.98 3.11 2jjbB1 TYR 488 HD2 -0.16 -0.01 -0.20 -0.04 7.15 6.74 2jjbB1 TYR 488 HE2 -0.60 0.05 -0.20 -0.04 6.85 6.05 2jjbB1 ASP 489 H 0.06 0.66 -0.06 -0.55 8.40 8.52 2jjbB1 ASP 489 HA -0.17 0.00 0.43 -0.75 4.63 4.14 2jjbB1 ASP 489 HB2 0.02 0.16 0.27 -0.04 2.71 3.12 2jjbB1 ASP 489 HB3 -0.04 -0.06 0.05 -0.04 2.70 2.62 2jjbB1 ARG 490 H -0.06 0.38 -0.14 -0.55 8.46 8.09 2jjbB1 ARG 490 HA -0.09 0.08 0.47 -0.75 4.34 4.05 2jjbB1 GLU 491 H -0.11 0.48 0.00 -0.55 8.60 8.43 2jjbB1 GLU 491 HA -0.09 0.21 0.93 -0.75 4.29 4.59 2jjbB1 GLU 491 HB2 -0.05 0.11 0.07 -0.04 2.09 2.18 2jjbB1 GLU 491 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.88 2jjbB1 GLU 491 HG2 -0.05 0.05 -0.13 -0.04 2.34 2.17 2jjbB1 GLU 491 HG3 -0.05 -0.02 -0.09 -0.04 2.34 2.14 2jjbB1 LYS 492 H -0.33 0.53 0.01 -0.55 8.42 8.08 2jjbB1 LYS 492 HA -0.95 0.12 0.37 -0.75 4.32 3.10 2jjbB1 LYS 493 H -0.04 0.17 -0.15 -0.55 8.42 7.84 2jjbB1 LYS 493 HA 0.09 0.14 0.59 -0.75 4.32 4.38 2jjbB1 LYS 493 HB2 0.07 -0.09 0.05 -0.04 1.87 1.86 2jjbB1 LYS 493 HB3 0.03 0.17 -0.20 -0.04 1.79 1.75 2jjbB1 LYS 493 HG2 -0.02 -0.02 -0.22 -0.04 1.46 1.17 2jjbB1 LYS 493 HG3 0.00 -0.10 -0.34 -0.04 1.46 0.98 2jjbB1 LYS 493 HD2 0.01 -0.05 -0.10 -0.04 1.69 1.51 2jjbB1 LYS 493 HD3 -0.02 0.16 -0.09 -0.04 1.68 1.68 2jjbB1 LYS 493 HE2 -0.04 0.00 -0.09 -0.04 2.99 2.82 2jjbB1 LYS 493 HE3 -0.04 -0.09 -0.16 -0.04 2.99 2.66 2jjbB1 LEU 494 H 0.17 0.25 0.09 -0.55 8.37 8.33 2jjbB1 LEU 494 HA 0.16 0.21 0.66 -0.75 4.35 4.63 2jjbB1 LEU 494 HB2 0.13 0.07 -0.06 -0.04 1.64 1.73 2jjbB1 LEU 494 HB3 0.17 -0.05 -0.01 -0.04 1.64 1.72 2jjbB1 LEU 494 HG 0.06 0.14 -0.08 -0.04 1.64 1.72 2jjbB1 LEU 494 HD13 0.07 0.00 -0.12 -0.04 0.93 0.84 2jjbB1 LEU 494 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 2jjbB1 VAL 495 H 0.10 0.26 0.09 -0.55 8.24 8.14 2jjbB1 VAL 495 HA -0.04 0.14 0.98 -0.75 4.13 4.46 2jjbB1 VAL 495 HB -0.32 -0.06 0.05 -0.04 2.12 1.75 2jjbB1 VAL 495 HG13 -0.11 0.00 -0.35 -0.04 0.97 0.47 2jjbB1 VAL 495 HG23 -0.72 0.03 -0.08 -0.04 0.95 0.14 2jjbB1 GLU 496 H -0.49 0.48 0.24 -0.55 8.60 8.29 2jjbB1 GLU 496 HA -0.62 -0.06 0.30 -0.75 4.29 3.15 2jjbB1 GLU 496 HB2 -0.50 -0.03 0.09 -0.04 2.09 1.60 2jjbB1 GLU 496 HB3 -1.64 0.03 0.10 -0.04 1.99 0.44 2jjbB1 GLU 496 HG2 -0.36 -0.01 0.17 -0.04 2.34 2.10 2jjbB1 GLU 496 HG3 -0.36 0.05 -0.12 -0.04 2.34 1.87 2jjbB1 LYS 497 H -0.59 0.25 -0.11 -0.55 8.42 7.42 2jjbB1 LYS 497 HA -0.53 0.14 0.80 -0.75 4.32 3.98 2jjbB1 LYS 497 HB2 -1.62 0.04 0.03 -0.04 1.87 0.29 2jjbB1 LYS 497 HB3 -2.91 0.00 -0.22 -0.04 1.79 -1.38 2jjbB1 LYS 497 HG2 -0.70 -0.10 -0.12 -0.04 1.46 0.49 2jjbB1 LYS 497 HG3 -0.63 0.02 -0.31 -0.04 1.46 0.51 2jjbB1 LYS 497 HD2 -0.66 0.03 -0.13 -0.04 1.69 0.89 2jjbB1 LYS 497 HD3 -0.65 0.01 -0.08 -0.04 1.68 0.91 2jjbB1 LYS 497 HE2 -0.19 -0.04 -0.08 -0.04 2.99 2.65 2jjbB1 LYS 497 HE3 -0.28 -0.01 -0.13 -0.04 2.99 2.53 2jjbB1 TYR 498 H -0.34 0.51 0.33 -0.55 8.29 8.25 2jjbB1 TYR 498 HA -0.21 0.12 0.80 -0.75 4.56 4.52 2jjbB1 TYR 498 HB2 -0.02 0.02 0.00 -0.04 3.06 3.01 2jjbB1 TYR 498 HB3 -0.14 0.13 -0.00 -0.04 2.98 2.92 2jjbB1 TYR 498 HD2 -0.10 -0.00 -0.15 -0.04 7.15 6.86 2jjbB1 TYR 498 HE2 -0.09 0.06 -0.04 -0.04 6.85 6.74 2jjbB1 ASP 499 H -0.05 0.20 0.18 -0.55 8.40 8.19 2jjbB1 ASP 499 HA -0.09 0.23 0.78 -0.75 4.63 4.80 2jjbB1 ASP 499 HB2 -0.08 0.02 0.11 -0.04 2.71 2.71 2jjbB1 ASP 499 HB3 -0.04 0.04 0.22 -0.04 2.70 2.88 2jjbB1 VAL 500 H -0.03 0.68 0.26 -0.55 8.24 8.60 2jjbB1 VAL 500 HA 0.03 0.28 0.41 -0.75 4.13 4.09 2jjbB1 VAL 500 HB 0.04 -0.03 -0.29 -0.04 2.12 1.80 2jjbB1 VAL 500 HG13 0.04 0.09 -0.54 -0.04 0.97 0.52 2jjbB1 VAL 500 HG23 -0.00 0.04 -0.28 -0.04 0.95 0.67 2jjbB1 SER 501 H -0.01 0.06 -0.22 -0.55 8.46 7.74 2jjbB1 SER 501 HA 0.00 0.00 0.36 -0.75 4.49 4.10 2jjbB1 SER 501 HB2 -0.00 0.00 0.04 -0.04 3.95 3.94 2jjbB1 SER 501 HB3 -0.01 0.00 0.09 -0.04 3.93 3.98 2jjbB1 THR 502 H -0.00 0.35 -0.22 -0.55 8.28 7.86 2jjbB1 THR 502 HA -0.01 0.16 0.48 -0.75 4.39 4.27 2jjbB1 THR 502 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 2jjbB1 THR 502 HG23 -0.01 -0.00 -0.23 -0.04 1.22 0.94 2jjbB1 THR 503 H 0.01 0.18 -0.06 -0.55 8.28 7.87 2jjbB1 THR 503 HA -0.01 0.25 0.73 -0.75 4.39 4.60 2jjbB1 THR 503 HB -0.15 0.03 -0.13 -0.04 4.32 4.02 2jjbB1 THR 503 HG23 -0.08 0.00 -0.07 -0.04 1.22 1.03 2jjbB1 PRO 513 HA -0.01 -0.10 0.23 -0.51 4.44 4.05 2jjbB1 PRO 513 HB2 -0.00 0.05 -0.13 -0.04 2.28 2.16 2jjbB1 PRO 513 HB3 -0.00 0.01 0.03 -0.04 2.02 2.02 2jjbB1 PRO 513 HG2 0.01 -0.03 -0.00 -0.04 2.03 1.96 2jjbB1 PRO 513 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 2jjbB1 PRO 513 HD2 0.03 -0.07 0.07 -0.04 3.68 3.67 2jjbB1 PRO 513 HD3 0.03 0.01 0.04 -0.04 3.65 3.69 2jjbB1 LEU 514 H -0.04 0.11 0.09 -0.55 8.37 7.99 2jjbB1 LEU 514 HA -0.07 -0.01 0.53 -0.75 4.35 4.04 2jjbB1 LEU 514 HB2 -0.10 0.01 0.23 -0.04 1.64 1.73 2jjbB1 LEU 514 HB3 -0.09 0.03 0.10 -0.04 1.64 1.64 2jjbB1 LEU 514 HG -0.22 -0.01 -0.07 -0.04 1.64 1.30 2jjbB1 LEU 514 HD13 -0.27 0.01 -0.05 -0.04 0.93 0.57 2jjbB1 LEU 514 HD23 -0.21 0.03 0.19 -0.04 0.89 0.85 2jjbB1 GLN 515 H -0.08 0.05 0.23 -0.55 8.47 8.13 2jjbB1 GLN 515 HA 0.03 0.20 0.77 -0.75 4.36 4.60 2jjbB1 GLN 515 HB2 0.12 -0.08 0.09 -0.04 2.15 2.23 2jjbB1 GLN 515 HB3 0.30 0.06 -0.03 -0.04 2.02 2.30 2jjbB1 GLN 515 HG2 0.08 0.11 0.06 -0.04 2.40 2.61 2jjbB1 GLN 515 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.36 2jjbB1 GLN 515 HE21 -0.02 -0.03 -0.09 -0.04 6.97 6.79 2jjbB1 GLN 515 HE22 -0.00 0.54 -0.16 -0.04 7.69 8.03 2jjbB1 ASP 516 H 0.12 0.15 0.16 -0.55 8.40 8.28 2jjbB1 ASP 516 HA 0.09 0.00 0.89 -0.75 4.63 4.86 2jjbB1 ASP 516 HB2 0.08 0.00 0.01 -0.04 2.71 2.76 2jjbB1 ASP 516 HB3 0.08 0.00 0.06 -0.04 2.70 2.80 2jjbB1 GLY 517 H 0.18 0.73 0.09 -0.55 8.43 8.89 2jjbB1 GLY 517 HA2 0.06 0.06 0.40 -0.51 4.01 4.02 2jjbB1 GLY 517 HA3 0.09 0.15 0.68 -0.51 4.01 4.42 2jjbB1 PHE 518 H 0.17 0.12 -0.01 -0.55 8.34 8.06 2jjbB1 PHE 518 HA 0.02 0.40 0.32 -0.75 4.62 4.60 2jjbB1 PHE 518 HB2 0.06 -0.02 -0.36 -0.04 3.15 2.79 2jjbB1 PHE 518 HB3 0.13 -0.00 -0.30 -0.04 3.06 2.84 2jjbB1 PHE 518 HD2 0.05 -0.06 -0.44 -0.04 7.28 6.78 2jjbB1 PHE 518 HE2 -0.34 0.02 -0.10 -0.04 7.38 6.93 2jjbB1 PHE 518 HZ -0.40 0.03 -0.02 -0.04 7.32 6.89 2jjbB1 GLY 519 H -0.61 0.74 0.30 -0.55 8.43 8.32 2jjbB1 GLY 519 HA2 0.05 0.12 0.21 -0.51 4.01 3.89 2jjbB1 GLY 519 HA3 -0.18 0.03 0.33 -0.51 4.01 3.68 2jjbB1 TRP 520 H -0.07 0.10 0.00 -0.55 7.97 7.46 2jjbB1 TRP 520 HA 0.09 0.06 0.22 -0.75 4.62 4.24 2jjbB1 TRP 520 HB2 -0.12 -0.02 0.05 -0.04 3.23 3.10 2jjbB1 TRP 520 HB3 -0.00 0.04 0.14 -0.04 3.23 3.37 2jjbB1 TRP 520 HD1 0.31 -0.07 -0.00 -0.04 7.22 7.41 2jjbB1 TRP 520 HE1 0.36 0.34 0.16 -0.04 10.20 11.02 2jjbB1 TRP 520 HE3 -0.53 -0.02 -0.03 -0.04 7.59 6.97 2jjbB1 TRP 520 HZ2 0.20 0.07 0.02 -0.04 7.44 7.70 2jjbB1 TRP 520 HZ3 -2.26 -0.03 -0.04 -0.04 7.13 4.77 2jjbB1 TRP 520 HH2 0.09 0.10 0.03 -0.04 7.19 7.37 2jjbB1 THR 521 H 0.75 0.17 -0.17 -0.55 8.28 8.48 2jjbB1 THR 521 HA 0.30 -0.01 0.52 -0.75 4.39 4.45 2jjbB1 THR 521 HB 0.35 0.01 0.06 -0.04 4.32 4.70 2jjbB1 THR 521 HG23 0.25 -0.01 -0.05 -0.04 1.22 1.37 2jjbB1 ASN 522 H 0.18 0.58 -0.11 -0.55 8.53 8.64 2jjbB1 ASN 522 HA -0.03 0.04 0.36 -0.75 4.76 4.37 2jjbB1 ASN 522 HB2 -0.06 0.12 -0.00 -0.04 2.88 2.90 2jjbB1 ASN 522 HB3 -0.39 0.01 -0.06 -0.04 2.79 2.31 2jjbB1 ASN 522 HD21 -0.18 0.36 -0.22 -0.04 7.03 6.94 2jjbB1 ASN 522 HD22 -0.55 0.03 -0.14 -0.04 7.74 7.03 2jjbB1 GLY 523 H 0.22 0.43 -0.12 -0.55 8.43 8.41 2jjbB1 GLY 523 HA2 0.19 -0.02 0.44 -0.51 4.01 4.11 2jjbB1 GLY 523 HA3 0.13 0.22 0.31 -0.51 4.01 4.16 2jjbB1 VAL 524 H 0.06 0.53 -0.14 -0.55 8.24 8.14 2jjbB1 VAL 524 HA -0.39 0.02 0.41 -0.75 4.13 3.41 2jjbB1 VAL 524 HB 0.03 0.09 0.13 -0.04 2.12 2.32 2jjbB1 VAL 524 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 2jjbB1 VAL 524 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.73 2jjbB1 THR 525 H 0.01 0.62 -0.18 -0.55 8.28 8.18 2jjbB1 THR 525 HA -0.04 -0.01 0.45 -0.75 4.39 4.03 2jjbB1 THR 525 HB -0.06 0.14 0.13 -0.04 4.32 4.49 2jjbB1 THR 525 HG23 -0.13 -0.01 -0.15 -0.04 1.22 0.89 2jjbB1 LEU 526 H -0.06 0.48 -0.16 -0.55 8.37 8.08 2jjbB1 LEU 526 HA -0.07 0.01 0.35 -0.75 4.35 3.88 2jjbB1 LEU 526 HB2 -0.03 0.12 0.15 -0.04 1.64 1.84 2jjbB1 LEU 526 HB3 -0.02 0.01 0.01 -0.04 1.64 1.59 2jjbB1 LEU 526 HG 0.01 0.20 0.09 -0.04 1.64 1.90 2jjbB1 LEU 526 HD13 0.27 -0.04 -0.06 -0.04 0.93 1.06 2jjbB1 LEU 526 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 2jjbB1 LYS 527 H -0.27 0.36 -0.26 -0.55 8.42 7.69 2jjbB1 LYS 527 HA -0.20 0.06 0.36 -0.75 4.32 3.79 2jjbB1 LYS 527 HB2 -1.12 0.08 0.13 -0.04 1.87 0.93 2jjbB1 LYS 527 HB3 -1.37 -0.04 -0.01 -0.04 1.79 0.32 2jjbB1 LYS 527 HG2 -0.46 0.18 -0.05 -0.04 1.46 1.09 2jjbB1 LYS 527 HG3 -0.94 -0.09 -0.05 -0.04 1.46 0.34 2jjbB1 LYS 527 HD2 -0.18 0.01 -0.06 -0.04 1.69 1.42 2jjbB1 LYS 527 HD3 -0.21 0.05 -0.07 -0.04 1.68 1.41 2jjbB1 LYS 527 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 2jjbB1 LYS 527 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2jjbB1 MET 528 H -0.18 0.55 -0.11 -0.55 8.47 8.18 2jjbB1 MET 528 HA 0.15 0.03 0.51 -0.75 4.52 4.45 2jjbB1 MET 528 HB2 -0.01 0.09 0.16 -0.04 2.15 2.35 2jjbB1 MET 528 HB3 -0.01 -0.00 0.00 -0.04 2.03 1.97 2jjbB1 MET 528 HG2 0.32 -0.03 0.00 -0.04 2.63 2.88 2jjbB1 MET 528 HG3 0.30 0.00 -0.01 -0.04 2.56 2.81 2jjbB1 MET 528 HE3 0.15 -0.03 -0.21 -0.04 2.10 1.97 2jjbB1 LEU 529 H -0.10 0.77 -0.07 -0.55 8.37 8.43 2jjbB1 LEU 529 HA -0.17 -0.02 0.42 -0.75 4.35 3.82 2jjbB1 LEU 529 HB2 -0.09 0.12 0.12 -0.04 1.64 1.75 2jjbB1 LEU 529 HB3 -0.08 0.05 -0.09 -0.04 1.64 1.48 2jjbB1 LEU 529 HG -0.13 0.05 -0.09 -0.04 1.64 1.43 2jjbB1 LEU 529 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.59 2jjbB1 LEU 529 HD23 -0.15 -0.03 -0.26 -0.04 0.89 0.40 2jjbB1 ASP 530 H -0.05 0.46 -0.20 -0.55 8.40 8.07 2jjbB1 ASP 530 HA -0.01 0.03 0.44 -0.75 4.63 4.34 2jjbB1 ASP 530 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 2jjbB1 ASP 530 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 2jjbB1 LEU 531 H 0.02 0.24 -0.38 -0.55 8.37 7.71 2jjbB1 LEU 531 HA 0.08 0.01 0.40 -0.75 4.35 4.08 2jjbB1 LEU 531 HB2 0.19 0.17 0.21 -0.04 1.64 2.16 2jjbB1 LEU 531 HB3 0.07 0.06 0.10 -0.04 1.64 1.83 2jjbB1 LEU 531 HG 0.28 -0.06 -0.04 -0.04 1.64 1.78 2jjbB1 LEU 531 HD13 0.10 -0.03 -0.11 -0.04 0.93 0.84 2jjbB1 LEU 531 HD23 0.11 -0.01 -0.00 -0.04 0.89 0.95 2jjbB1 ILE 532 H -0.12 0.43 -0.08 -0.55 8.25 7.93 2jjbB1 ILE 532 HA 0.02 0.03 0.29 -0.75 4.18 3.76 2jjbB1 ILE 532 HB -0.92 -0.06 0.07 -0.04 1.89 0.95 2jjbB1 ILE 532 HG12 -0.41 0.13 0.06 -0.04 1.49 1.23 2jjbB1 ILE 532 HG13 -0.33 0.11 -0.04 -0.04 1.21 0.91 2jjbB1 ILE 532 HG23 -0.54 0.00 -0.05 -0.04 0.93 0.30 2jjbB1 ILE 532 HD13 -1.15 -0.04 -0.03 -0.04 0.88 -0.39 2jjbB1 CYS 533 H -0.03 0.30 -0.31 -0.55 8.50 7.91 2jjbB1 CYS 533 HA 0.09 0.12 0.94 -0.75 4.58 4.97 2jjbB1 CYS 533 HB2 -0.01 -0.02 0.10 -0.04 2.97 3.00 2jjbB1 CYS 533 HB3 0.03 0.24 0.13 -0.04 2.97 3.33 2jjbB1 PRO 534 HA 0.05 0.07 0.37 -0.51 4.44 4.43 2jjbB1 PRO 534 HB2 0.04 -0.30 0.00 -0.04 2.28 1.99 2jjbB1 PRO 534 HB3 0.05 0.02 0.11 -0.04 2.02 2.15 2jjbB1 PRO 534 HG2 0.05 0.01 0.10 -0.04 2.03 2.15 2jjbB1 PRO 534 HG3 0.07 0.06 0.10 -0.04 2.03 2.21 2jjbB1 PRO 534 HD2 0.05 0.30 0.23 -0.04 3.68 4.22 2jjbB1 PRO 534 HD3 0.09 0.14 0.27 -0.04 3.65 4.11 2jjbB1 LYS 535 H 0.04 0.10 0.16 -0.55 8.42 8.16 2jjbB1 LYS 535 HA 0.03 0.19 0.42 -0.75 4.32 4.21 2jjbB1 GLU 536 H 0.03 -0.05 -0.35 -0.55 8.60 7.68 2jjbB1 GLU 536 HA 0.02 0.24 0.80 -0.75 4.29 4.60 2jjbB1 GLU 536 HB2 0.03 -0.04 -0.01 -0.04 2.09 2.03 2jjbB1 GLU 536 HB3 0.02 0.01 0.09 -0.04 1.99 2.08 2jjbB1 GLU 536 HG2 0.03 -0.08 -0.22 -0.04 2.34 2.03 2jjbB1 GLU 536 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 2jjbB1 GLN 537 H 0.03 0.05 -0.31 -0.55 8.47 7.70 2jjbB1 GLN 537 HA 0.02 0.19 0.59 -0.75 4.36 4.41 2jjbB1 GLN 537 HB2 0.04 -0.02 0.22 -0.04 2.15 2.35 2jjbB1 GLN 537 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 2jjbB1 GLN 537 HG2 0.03 0.06 -0.01 -0.04 2.40 2.44 2jjbB1 GLN 537 HG3 0.03 -0.12 -0.13 -0.04 2.39 2.13 2jjbB1 GLN 537 HE21 0.04 -0.01 0.01 -0.04 6.97 6.98 2jjbB1 GLN 537 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.64 2jjbB1 PRO 538 HA 0.01 0.20 0.51 -0.51 4.44 4.65 2jjbB1 PRO 538 HB2 0.00 -0.02 -0.14 -0.04 2.28 2.08 2jjbB1 PRO 538 HB3 0.01 0.10 0.03 -0.04 2.02 2.12 2jjbB1 PRO 538 HG2 0.01 -0.06 -0.05 -0.04 2.03 1.89 2jjbB1 PRO 538 HG3 0.02 0.04 -0.02 -0.04 2.03 2.03 2jjbB1 PRO 538 HD2 0.02 0.11 -0.15 -0.04 3.68 3.62 2jjbB1 PRO 538 HD3 0.02 0.20 -0.27 -0.04 3.65 3.57 2jjbB1 CYS 539 H -0.01 0.24 0.12 -0.55 8.50 8.29 2jjbB1 CYS 539 HA 0.00 0.00 0.91 -0.75 4.58 4.74 2jjbB1 CYS 539 HB2 -0.03 0.00 0.10 -0.04 2.97 2.99 2jjbB1 CYS 539 HB3 0.00 0.00 0.06 -0.04 2.97 2.99 2jjbB1 ASP 540 H -0.01 0.15 0.17 -0.55 8.40 8.16 2jjbB1 ASP 540 HA -0.04 0.21 0.85 -0.75 4.63 4.91 2jjbB1 ASP 540 HB2 -0.00 0.06 0.05 -0.04 2.71 2.78 2jjbB1 ASP 540 HB3 -0.02 -0.19 0.10 -0.04 2.70 2.55 2jjbB1 ASN 541 H -0.01 0.15 0.17 -0.55 8.53 8.28 2jjbB1 ASN 541 HA -0.05 0.07 0.64 -0.75 4.76 4.67 2jjbB1 ASN 541 HB2 0.02 0.02 -0.00 -0.04 2.88 2.87 2jjbB1 ASN 541 HB3 0.03 0.14 0.07 -0.04 2.79 2.99 2jjbB1 ASN 541 HD21 0.04 0.06 -0.02 -0.04 7.03 7.08 2jjbB1 ASN 541 HD22 0.03 0.03 -0.03 -0.04 7.74 7.72 2jjbB1 VAL 542 H -0.05 0.10 0.07 -0.55 8.24 7.81 2jjbB1 VAL 542 HA -0.13 0.13 0.52 -0.75 4.13 3.90 2jjbB1 VAL 542 HB -0.04 -0.04 0.05 -0.04 2.12 2.05 2jjbB1 VAL 542 HG13 -0.08 0.08 -0.11 -0.04 0.97 0.82 2jjbB1 VAL 542 HG23 -0.17 -0.01 -0.09 -0.04 0.95 0.64 2jjbB1 PRO 543 HA 0.13 -0.01 0.48 -0.51 4.44 4.53 2jjbB1 PRO 543 HB2 0.60 0.08 -0.02 -0.04 2.28 2.89 2jjbB1 PRO 543 HB3 0.23 -0.01 0.08 -0.04 2.02 2.27 2jjbB1 PRO 543 HG2 0.34 0.10 0.06 -0.04 2.03 2.48 2jjbB1 PRO 543 HG3 0.13 0.02 0.08 -0.04 2.03 2.23 2jjbB1 PRO 543 HD2 -0.22 0.10 0.19 -0.04 3.68 3.71 2jjbB1 PRO 543 HD3 -0.06 0.20 0.29 -0.04 3.65 4.03 2jjbB1 ALA 544 H 0.11 0.08 0.06 -0.55 8.40 8.10 2jjbB1 ALA 544 HA 0.14 0.26 0.69 -0.75 4.34 4.68 2jjbB1 ALA 544 HB3 0.07 0.02 0.06 -0.04 1.41 1.52