============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TRP 28 1.040 41.420 83.632 71.278 -99.200 -91.000 TRP6 28 1.020 41.438 83.674 68.911 -99.200 -91.000 HIS 31 0.900 44.923 88.580 67.941 -99.200 -91.000 HIS 38 0.900 34.601 101.045 67.643 -99.200 -91.000 PHE 42 1.000 35.948 85.845 73.530 -99.200 -91.000 TYR 50 0.840 26.218 73.538 74.280 -99.200 -91.000 PHE 61 1.000 30.567 73.537 85.167 -99.200 -91.000 PHE 81 1.000 41.876 94.921 77.123 -99.200 -91.000 TYR 90 0.840 26.716 83.549 82.518 -99.200 -91.000 TYR 101 0.840 9.091 78.775 80.179 -99.200 -91.000 HIS 116 0.900 30.804 99.219 79.456 -99.200 -91.000 PHE 124 1.000 21.336 87.018 75.626 -99.200 -91.000 HIS 127 0.900 11.735 82.548 74.061 -99.200 -91.000 HIS 128 0.900 12.808 77.026 69.640 -99.200 -91.000 TYR 132 0.840 13.503 70.610 66.379 -99.200 -91.000 PHE 135 1.000 23.853 70.325 71.755 -99.200 -91.000 PHE 138 1.000 10.780 71.053 76.060 -99.200 -91.000 TYR 140 0.840 17.317 67.330 83.437 -99.200 -91.000 PHE 141 1.000 20.366 74.051 80.485 -99.200 -91.000 HIS 153 0.900 30.512 103.374 70.511 -99.200 -91.000 TRP 166 1.040 18.255 75.950 65.170 -99.200 -91.000 TRP6 166 1.020 18.545 73.721 65.907 -99.200 -91.000 TYR 191 0.840 30.901 68.272 59.751 -99.200 -91.000 TYR 216 0.840 25.238 80.792 63.543 -99.200 -91.000 PHE 228 1.000 30.420 71.903 69.677 -99.200 -91.000 PHE 248 1.000 35.245 70.884 60.481 -99.200 -91.000 TYR 290 0.840 35.546 103.371 62.404 -99.200 -91.000 TYR 298 0.840 32.840 83.062 51.322 -99.200 -91.000 TYR 309 0.840 41.923 62.976 56.717 -99.200 -91.000 TYR 319 0.840 38.215 60.414 74.008 -99.200 -91.000 PHE 325 1.000 45.082 59.558 78.320 -99.200 -91.000 TYR 355 0.840 54.530 55.514 70.344 -99.200 -91.000 TYR 363 0.840 46.615 27.901 59.150 -99.200 -91.000 HIS 367 0.900 47.120 40.369 51.567 -99.200 -91.000 PHE 383 1.000 54.987 47.798 61.854 -99.200 -91.000 PHE 392 1.000 44.828 30.162 67.940 -99.200 -91.000 TYR 395 0.840 43.482 32.803 76.299 -99.200 -91.000 HIS 427 0.900 51.701 54.745 73.637 -99.200 -91.000 TYR 442 0.840 29.269 42.290 58.280 -99.200 -91.000 TYR 446 0.840 44.763 43.457 63.779 -99.200 -91.000 TYR 453 0.840 37.274 59.698 69.739 -99.200 -91.000 TYR 460 0.840 26.671 54.699 56.399 -99.200 -91.000 PHE 465 1.000 37.006 50.832 50.189 -99.200 -91.000 TRP 470 1.040 40.825 65.173 49.857 -99.200 -91.000 TRP6 470 1.020 41.684 65.521 52.038 -99.200 -91.000 TYR 494 0.840 32.202 46.732 52.923 -99.200 -91.000 TYR 504 0.840 16.385 50.127 59.404 -99.200 -91.000 TYR 519 0.840 18.980 50.208 47.071 -99.200 -91.000 TYR 536 0.840 24.748 41.751 71.708 -99.200 -91.000 TYR 541 0.840 33.048 50.264 68.342 -99.200 -91.000 PHE 552 1.000 23.716 52.706 63.948 -99.200 -91.000 TRP 564 1.040 9.578 44.795 64.495 -99.200 -91.000 TRP6 564 1.020 7.466 44.131 63.659 -99.200 -91.000 HIS 568 0.900 7.336 37.351 60.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n05A1 SER 0 HA -0.01 -0.08 0.16 -0.75 4.49 3.81 3n05A1 SER 0 HB2 -0.01 0.11 -0.11 -0.04 3.95 3.90 3n05A1 SER 0 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.81 3n05A1 LEU 1 H -0.00 0.13 0.15 -0.55 8.37 8.10 3n05A1 LEU 1 HA -0.01 -0.00 0.41 -0.75 4.35 3.99 3n05A1 LEU 1 HB2 0.01 0.15 0.03 -0.04 1.64 1.79 3n05A1 LEU 1 HB3 0.02 0.06 0.08 -0.04 1.64 1.76 3n05A1 LEU 1 HG 0.00 -0.10 0.11 -0.04 1.64 1.61 3n05A1 LEU 1 HD13 0.02 0.07 0.02 -0.04 0.93 1.00 3n05A1 LEU 1 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 3n05A1 GLN 2 H 0.01 0.14 0.26 -0.55 8.47 8.33 3n05A1 GLN 2 HA -0.00 0.42 1.17 -0.75 4.36 5.19 3n05A1 GLN 2 HB2 -0.13 -0.07 0.06 -0.04 2.15 1.97 3n05A1 GLN 2 HB3 -0.11 0.06 0.05 -0.04 2.02 1.98 3n05A1 GLN 2 HG2 -0.08 0.01 0.12 -0.04 2.40 2.41 3n05A1 GLN 2 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 3n05A1 GLN 2 HE21 -0.62 0.08 0.05 -0.04 6.97 6.44 3n05A1 GLN 2 HE22 -0.46 0.02 -0.02 -0.04 7.69 7.19 3n05A1 LEU 3 H 0.07 0.37 0.33 -0.55 8.37 8.60 3n05A1 LEU 3 HA -0.06 0.12 0.72 -0.75 4.35 4.38 3n05A1 LEU 3 HB2 0.00 0.05 -0.39 -0.04 1.64 1.27 3n05A1 LEU 3 HB3 0.02 -0.07 -0.12 -0.04 1.64 1.43 3n05A1 LEU 3 HG -0.03 -0.07 -0.14 -0.04 1.64 1.36 3n05A1 LEU 3 HD13 -0.22 0.02 0.01 -0.04 0.93 0.69 3n05A1 LEU 3 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.66 3n05A1 ARG 4 H 0.22 0.20 0.16 -0.55 8.46 8.49 3n05A1 ARG 4 HA 0.15 0.38 1.21 -0.75 4.34 5.33 3n05A1 ARG 4 HB2 0.27 -0.02 -0.04 -0.04 1.90 2.07 3n05A1 ARG 4 HB3 0.27 0.08 0.17 -0.04 1.80 2.29 3n05A1 ARG 4 HG2 0.08 -0.10 -0.39 -0.04 1.67 1.21 3n05A1 ARG 4 HG3 0.12 0.03 -0.29 -0.04 1.67 1.49 3n05A1 ARG 4 HD2 0.02 0.21 -0.26 -0.04 3.22 3.15 3n05A1 ARG 4 HD3 0.05 0.08 -0.24 -0.04 3.22 3.07 3n05A1 LEU 5 H 0.07 0.60 0.26 -0.55 8.37 8.75 3n05A1 LEU 5 HA 0.03 0.13 0.86 -0.75 4.35 4.61 3n05A1 LEU 5 HB2 0.02 -0.01 -0.12 -0.04 1.64 1.49 3n05A1 LEU 5 HB3 0.03 0.01 0.03 -0.04 1.64 1.66 3n05A1 LEU 5 HG -0.01 -0.01 -0.44 -0.04 1.64 1.14 3n05A1 LEU 5 HD13 -0.02 0.03 -0.18 -0.04 0.93 0.72 3n05A1 LEU 5 HD23 0.00 -0.02 -0.19 -0.04 0.89 0.64 3n05A1 ALA 6 H -0.01 0.77 0.38 -0.55 8.40 9.00 3n05A1 ALA 6 HA -0.00 0.26 1.05 -0.75 4.34 4.89 3n05A1 ALA 6 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 3n05A1 LEU 7 H -0.04 0.66 0.23 -0.55 8.37 8.67 3n05A1 LEU 7 HA -0.17 0.12 0.87 -0.75 4.35 4.42 3n05A1 LEU 7 HB2 -0.06 -0.03 0.13 -0.04 1.64 1.65 3n05A1 LEU 7 HB3 -0.09 -0.05 -0.10 -0.04 1.64 1.36 3n05A1 LEU 7 HG -0.03 0.02 -0.37 -0.04 1.64 1.22 3n05A1 LEU 7 HD13 -0.01 0.00 -0.21 -0.04 0.93 0.68 3n05A1 LEU 7 HD23 -0.05 -0.00 -0.22 -0.04 0.89 0.58 3n05A1 ASN 8 H -0.42 0.57 0.17 -0.55 8.53 8.30 3n05A1 ASN 8 HA -0.31 0.15 0.97 -0.75 4.76 4.81 3n05A1 ASN 8 HB2 -1.31 0.12 0.20 -0.04 2.88 1.85 3n05A1 ASN 8 HB3 -0.76 -0.02 -0.05 -0.04 2.79 1.91 3n05A1 ASN 8 HD21 -0.14 0.02 -0.18 -0.04 7.03 6.69 3n05A1 ASN 8 HD22 -1.03 0.07 -0.13 -0.04 7.74 6.61 3n05A1 GLN 9 H -0.29 0.57 0.31 -0.55 8.47 8.51 3n05A1 GLN 9 HA -0.21 0.07 0.48 -0.75 4.36 3.94 3n05A1 GLN 9 HB2 -0.12 -0.14 0.10 -0.04 2.15 1.95 3n05A1 GLN 9 HB3 -0.14 0.17 0.30 -0.04 2.02 2.30 3n05A1 GLN 9 HG2 -0.09 0.02 0.07 -0.04 2.40 2.37 3n05A1 GLN 9 HG3 -0.08 0.26 0.02 -0.04 2.39 2.54 3n05A1 GLN 9 HE21 -0.04 0.21 0.10 -0.04 6.97 7.20 3n05A1 GLN 9 HE22 -0.03 0.45 0.14 -0.04 7.69 8.21 3n05A1 ILE 10 H -0.26 0.20 0.30 -0.55 8.25 7.94 3n05A1 ILE 10 HA -0.37 0.20 0.97 -0.75 4.18 4.22 3n05A1 ILE 10 HB -0.36 -0.06 0.07 -0.04 1.89 1.50 3n05A1 ILE 10 HG12 -0.06 0.09 0.04 -0.04 1.49 1.51 3n05A1 ILE 10 HG13 -0.12 -0.06 -0.28 -0.04 1.21 0.71 3n05A1 ILE 10 HG23 -1.42 0.04 -0.30 -0.04 0.93 -0.80 3n05A1 ILE 10 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.66 3n05A1 ASP 11 H -0.07 0.21 0.11 -0.55 8.40 8.10 3n05A1 ASP 11 HA -0.01 0.28 1.01 -0.75 4.63 5.16 3n05A1 ASP 11 HB2 0.05 -0.03 -0.13 -0.04 2.71 2.55 3n05A1 ASP 11 HB3 0.05 -0.05 0.15 -0.04 2.70 2.81 3n05A1 SER 12 H -0.02 0.11 0.10 -0.55 8.46 8.10 3n05A1 SER 12 HA 0.01 0.17 0.74 -0.75 4.49 4.66 3n05A1 SER 12 HB2 -0.02 -0.11 -0.03 -0.04 3.95 3.75 3n05A1 SER 12 HB3 0.01 0.05 -0.14 -0.04 3.93 3.81 3n05A1 THR 13 H 0.03 0.25 0.05 -0.55 8.28 8.08 3n05A1 THR 13 HA 0.06 0.18 0.90 -0.75 4.39 4.77 3n05A1 THR 13 HB 0.04 -0.07 0.09 -0.04 4.32 4.34 3n05A1 THR 13 HG23 0.03 0.05 -0.01 -0.04 1.22 1.24 3n05A1 VAL 14 H 0.06 0.18 0.07 -0.55 8.24 8.00 3n05A1 VAL 14 HA 0.08 0.17 0.49 -0.75 4.13 4.11 3n05A1 VAL 14 HB 0.04 0.02 0.09 -0.04 2.12 2.23 3n05A1 VAL 14 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.72 3n05A1 VAL 14 HG23 0.06 0.02 -0.34 -0.04 0.95 0.66 3n05A1 GLY 15 H 0.17 0.61 0.30 -0.55 8.43 8.97 3n05A1 GLY 15 HA2 0.33 -0.06 0.40 -0.51 4.01 4.17 3n05A1 GLY 15 HA3 0.05 0.09 0.39 -0.51 4.01 4.03 3n05A1 ASP 16 H 0.07 0.44 -0.68 -0.55 8.40 7.68 3n05A1 ASP 16 HA 0.05 0.05 0.60 -0.75 4.63 4.57 3n05A1 ASP 16 HB2 0.03 0.12 0.03 -0.04 2.71 2.84 3n05A1 ASP 16 HB3 0.04 0.05 0.14 -0.04 2.70 2.89 3n05A1 ILE 17 H 0.06 0.45 0.09 -0.55 8.25 8.30 3n05A1 ILE 17 HA 0.01 0.36 0.33 -0.75 4.18 4.13 3n05A1 ILE 17 HB -0.01 -0.05 0.16 -0.04 1.89 1.95 3n05A1 ILE 17 HG12 -0.09 0.04 -0.05 -0.04 1.49 1.35 3n05A1 ILE 17 HG13 0.10 0.06 -0.02 -0.04 1.21 1.31 3n05A1 ILE 17 HG23 -0.07 0.02 -0.14 -0.04 0.93 0.70 3n05A1 ILE 17 HD13 -0.45 -0.00 -0.09 -0.04 0.88 0.29 3n05A1 ALA 18 H 0.00 0.12 0.01 -0.55 8.40 7.99 3n05A1 ALA 18 HA -0.02 0.08 0.34 -0.75 4.34 3.99 3n05A1 ALA 18 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 3n05A1 GLY 19 H 0.01 0.09 -0.26 -0.55 8.43 7.72 3n05A1 GLY 19 HA2 0.01 0.04 0.41 -0.51 4.01 3.97 3n05A1 GLY 19 HA3 0.02 0.09 0.27 -0.51 4.01 3.87 3n05A1 ASN 20 H 0.01 0.59 -0.11 -0.55 8.53 8.47 3n05A1 ASN 20 HA -0.00 0.01 0.58 -0.75 4.76 4.59 3n05A1 ASN 20 HB2 -0.02 0.25 0.22 -0.04 2.88 3.30 3n05A1 ASN 20 HB3 -0.04 0.04 0.08 -0.04 2.79 2.83 3n05A1 ASN 20 HD21 0.05 0.34 -0.27 -0.04 7.03 7.11 3n05A1 ASN 20 HD22 0.03 0.35 -0.33 -0.04 7.74 7.75 3n05A1 ALA 21 H -0.03 0.56 -0.06 -0.55 8.40 8.32 3n05A1 ALA 21 HA -0.10 -0.01 0.43 -0.75 4.34 3.91 3n05A1 ALA 21 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 3n05A1 GLU 22 H -0.01 0.47 -0.18 -0.55 8.60 8.33 3n05A1 GLU 22 HA 0.01 0.01 0.40 -0.75 4.29 3.96 3n05A1 GLU 22 HB2 0.01 0.13 0.18 -0.04 2.09 2.37 3n05A1 GLU 22 HB3 0.03 0.08 0.05 -0.04 1.99 2.11 3n05A1 GLU 22 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 3n05A1 GLU 22 HG3 0.02 -0.04 0.04 -0.04 2.34 2.31 3n05A1 ALA 23 H 0.03 0.45 -0.18 -0.55 8.40 8.15 3n05A1 ALA 23 HA 0.18 0.01 0.43 -0.75 4.34 4.20 3n05A1 ALA 23 HB3 0.15 0.04 0.09 -0.04 1.41 1.66 3n05A1 ILE 24 H -0.09 0.51 -0.22 -0.55 8.25 7.90 3n05A1 ILE 24 HA -0.55 0.01 0.38 -0.75 4.18 3.26 3n05A1 ILE 24 HB -0.28 0.15 0.12 -0.04 1.89 1.84 3n05A1 ILE 24 HG12 -1.15 -0.07 -0.06 -0.04 1.49 0.17 3n05A1 ILE 24 HG13 -0.37 0.08 -0.02 -0.04 1.21 0.86 3n05A1 ILE 24 HG23 -0.78 -0.02 -0.20 -0.04 0.93 -0.11 3n05A1 ILE 24 HD13 -0.24 -0.02 -0.24 -0.04 0.88 0.33 3n05A1 LEU 25 H -0.04 0.56 -0.14 -0.55 8.37 8.20 3n05A1 LEU 25 HA 0.02 0.01 0.43 -0.75 4.35 4.05 3n05A1 LEU 25 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 3n05A1 LEU 25 HB3 0.03 0.18 0.16 -0.04 1.64 1.98 3n05A1 LEU 25 HG 0.10 -0.06 -0.17 -0.04 1.64 1.46 3n05A1 LEU 25 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.90 3n05A1 LEU 25 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 3n05A1 ARG 26 H 0.09 0.57 -0.14 -0.55 8.46 8.42 3n05A1 ARG 26 HA 0.04 -0.00 0.39 -0.75 4.34 4.01 3n05A1 ARG 26 HB2 0.03 0.01 0.09 -0.04 1.90 2.00 3n05A1 ARG 26 HB3 0.11 0.08 0.19 -0.04 1.80 2.13 3n05A1 ARG 26 HG2 -0.24 0.01 -0.17 -0.04 1.67 1.23 3n05A1 ARG 26 HG3 -0.09 -0.06 0.01 -0.04 1.67 1.49 3n05A1 ARG 26 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.05 3n05A1 ARG 26 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3n05A1 TRP 27 H 0.40 0.61 -0.22 -0.55 7.97 8.23 3n05A1 TRP 27 HA 0.06 0.04 0.50 -0.75 4.62 4.47 3n05A1 TRP 27 HB2 0.39 0.14 0.08 -0.04 3.23 3.80 3n05A1 TRP 27 HB3 0.16 -0.07 -0.07 -0.04 3.23 3.21 3n05A1 TRP 27 HD1 0.07 0.28 0.01 -0.04 7.22 7.54 3n05A1 TRP 27 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 3n05A1 TRP 27 HE3 -0.10 -0.02 -0.11 -0.04 7.59 7.31 3n05A1 TRP 27 HZ2 -0.03 0.00 -0.08 -0.04 7.44 7.29 3n05A1 TRP 27 HZ3 -0.13 -0.07 -0.30 -0.04 7.13 6.59 3n05A1 TRP 27 HH2 -0.07 -0.00 -0.24 -0.04 7.19 6.83 3n05A1 THR 28 H 0.24 0.48 -0.26 -0.55 8.28 8.20 3n05A1 THR 28 HA 0.11 0.04 0.49 -0.75 4.39 4.28 3n05A1 THR 28 HB -0.10 0.08 0.13 -0.04 4.32 4.39 3n05A1 THR 28 HG23 -0.25 -0.01 -0.11 -0.04 1.22 0.81 3n05A1 ARG 29 H -0.06 0.57 -0.06 -0.55 8.46 8.36 3n05A1 ARG 29 HA -0.28 0.00 0.41 -0.75 4.34 3.71 3n05A1 ARG 29 HB2 0.09 0.00 0.13 -0.04 1.90 2.07 3n05A1 ARG 29 HB3 0.05 0.00 0.06 -0.04 1.80 1.87 3n05A1 ARG 29 HG2 0.15 0.00 -0.04 -0.04 1.67 1.74 3n05A1 ARG 29 HG3 0.45 0.00 0.02 -0.04 1.67 2.11 3n05A1 ARG 29 HD2 0.07 -0.02 -0.04 -0.04 3.22 3.18 3n05A1 ARG 29 HD3 0.12 0.00 -0.01 -0.04 3.22 3.28 3n05A1 HIS 30 H 0.09 0.37 -0.34 -0.55 8.41 7.98 3n05A1 HIS 30 HA -0.06 0.03 0.36 -0.75 4.63 4.22 3n05A1 HIS 30 HB2 -0.19 0.14 0.13 -0.04 3.26 3.30 3n05A1 HIS 30 HB3 -0.09 0.14 0.02 -0.04 3.20 3.23 3n05A1 HIS 30 HD2 -0.23 0.00 -0.01 -0.04 6.97 6.70 3n05A1 HIS 30 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.61 3n05A1 SER 31 H 0.07 0.27 -0.54 -0.55 8.46 7.72 3n05A1 SER 31 HA 0.09 0.05 0.59 -0.75 4.49 4.46 3n05A1 SER 31 HB2 0.00 0.13 0.14 -0.04 3.95 4.19 3n05A1 SER 31 HB3 0.01 -0.09 -0.03 -0.04 3.93 3.78 3n05A1 ALA 32 H -0.11 0.62 0.02 -0.55 8.40 8.39 3n05A1 ALA 32 HA -0.05 0.06 0.39 -0.75 4.34 4.00 3n05A1 ALA 32 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 3n05A1 GLU 33 H -0.03 0.41 -0.25 -0.55 8.60 8.18 3n05A1 GLU 33 HA -0.01 0.05 0.43 -0.75 4.29 4.01 3n05A1 GLU 33 HB2 -0.13 0.12 0.00 -0.04 2.09 2.04 3n05A1 GLU 33 HB3 -0.09 -0.04 -0.03 -0.04 1.99 1.79 3n05A1 GLU 33 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 3n05A1 GLU 33 HG3 0.00 0.16 0.05 -0.04 2.34 2.50 3n05A1 GLN 34 H -0.03 0.33 -0.53 -0.55 8.47 7.69 3n05A1 GLN 34 HA -0.02 0.12 0.66 -0.75 4.36 4.36 3n05A1 GLN 34 HB2 0.01 0.11 0.08 -0.04 2.15 2.32 3n05A1 GLN 34 HB3 0.01 -0.07 0.10 -0.04 2.02 2.03 3n05A1 GLN 34 HG2 -0.01 -0.04 0.00 -0.04 2.40 2.31 3n05A1 GLN 34 HG3 -0.07 -0.00 -0.13 -0.04 2.39 2.15 3n05A1 GLN 34 HE21 0.27 -0.14 -0.04 -0.04 6.97 7.01 3n05A1 GLN 34 HE22 0.02 0.56 0.18 -0.04 7.69 8.41 3n05A1 GLY 35 H -0.05 0.39 -0.45 -0.55 8.43 7.78 3n05A1 GLY 35 HA2 -0.12 0.08 0.22 -0.51 4.01 3.68 3n05A1 GLY 35 HA3 -0.09 0.01 0.30 -0.51 4.01 3.72 3n05A1 ALA 36 H -0.07 0.17 -0.09 -0.55 8.40 7.86 3n05A1 ALA 36 HA -0.02 0.05 0.31 -0.75 4.34 3.92 3n05A1 ALA 36 HB3 -0.02 -0.01 -0.13 -0.04 1.41 1.22 3n05A1 HIS 37 H 0.11 0.85 0.45 -0.55 8.41 9.27 3n05A1 HIS 37 HA -0.01 0.17 0.82 -0.75 4.63 4.85 3n05A1 HIS 37 HB2 -0.06 -0.06 0.15 -0.04 3.26 3.26 3n05A1 HIS 37 HB3 -0.19 -0.02 0.11 -0.04 3.20 3.06 3n05A1 HIS 37 HD2 0.27 -0.02 0.04 -0.04 6.97 7.22 3n05A1 HIS 37 HE1 -0.54 -0.01 -0.01 -0.04 7.75 7.15 3n05A1 LEU 38 H 0.04 0.25 0.26 -0.55 8.37 8.37 3n05A1 LEU 38 HA -0.00 0.32 0.73 -0.75 4.35 4.65 3n05A1 LEU 38 HB2 -0.03 0.05 -0.14 -0.04 1.64 1.48 3n05A1 LEU 38 HB3 -0.00 -0.11 0.01 -0.04 1.64 1.50 3n05A1 LEU 38 HG -0.01 -0.03 -0.25 -0.04 1.64 1.31 3n05A1 LEU 38 HD13 -0.02 0.06 -0.05 -0.04 0.93 0.88 3n05A1 LEU 38 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 3n05A1 VAL 39 H 0.01 0.59 0.28 -0.55 8.24 8.57 3n05A1 VAL 39 HA -0.06 0.23 1.02 -0.75 4.13 4.56 3n05A1 VAL 39 HB 0.06 -0.01 0.10 -0.04 2.12 2.23 3n05A1 VAL 39 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.77 3n05A1 VAL 39 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.65 3n05A1 ALA 40 H -0.19 0.56 0.34 -0.55 8.40 8.57 3n05A1 ALA 40 HA -0.00 0.18 1.13 -0.75 4.34 4.90 3n05A1 ALA 40 HB3 -0.07 -0.01 -0.04 -0.04 1.41 1.24 3n05A1 PHE 41 H 0.10 0.57 0.32 -0.55 8.34 8.77 3n05A1 PHE 41 HA -0.13 0.22 0.84 -0.75 4.62 4.79 3n05A1 PHE 41 HB2 -0.06 0.05 0.18 -0.04 3.15 3.27 3n05A1 PHE 41 HB3 -0.10 -0.03 0.07 -0.04 3.06 2.96 3n05A1 PHE 41 HD2 -0.12 0.03 -0.13 -0.04 7.28 7.01 3n05A1 PHE 41 HE2 -0.11 -0.01 -0.13 -0.04 7.38 7.08 3n05A1 PHE 41 HZ 0.14 -0.02 -0.13 -0.04 7.32 7.26 3n05A1 PRO 42 HA -0.12 0.00 0.17 -0.51 4.44 3.98 3n05A1 PRO 42 HB2 -0.16 0.09 -0.04 -0.04 2.28 2.12 3n05A1 PRO 42 HB3 -0.18 0.12 0.12 -0.04 2.02 2.04 3n05A1 PRO 42 HG2 -0.13 0.05 0.06 -0.04 2.03 1.97 3n05A1 PRO 42 HG3 -0.14 0.06 -0.19 -0.04 2.03 1.72 3n05A1 PRO 42 HD2 0.03 0.06 0.14 -0.04 3.68 3.86 3n05A1 PRO 42 HD3 -0.05 0.39 0.30 -0.04 3.65 4.24 3n05A1 GLU 43 H -0.21 0.03 -0.17 -0.55 8.60 7.71 3n05A1 GLU 43 HA -0.18 0.03 0.44 -0.75 4.29 3.83 3n05A1 GLU 43 HB2 -0.30 0.14 -0.15 -0.04 2.09 1.74 3n05A1 GLU 43 HB3 -0.43 -0.06 -0.36 -0.04 1.99 1.10 3n05A1 GLU 43 HG2 -0.62 0.05 -0.35 -0.04 2.34 1.37 3n05A1 GLU 43 HG3 -0.34 0.04 -0.06 -0.04 2.34 1.94 3n05A1 MET 44 H -0.12 0.13 0.19 -0.55 8.47 8.12 3n05A1 MET 44 HA -0.03 -0.01 -0.02 -0.75 4.52 3.71 3n05A1 MET 44 HB2 -0.09 -0.07 -0.29 -0.04 2.15 1.66 3n05A1 MET 44 HB3 0.03 0.12 -0.33 -0.04 2.03 1.81 3n05A1 MET 44 HG2 0.24 0.09 -0.02 -0.04 2.63 2.89 3n05A1 MET 44 HG3 0.08 -0.11 -0.02 -0.04 2.56 2.47 3n05A1 MET 44 HE3 0.19 -0.02 -0.03 -0.04 2.10 2.20 3n05A1 ALA 45 H -0.05 0.26 -0.35 -0.55 8.40 7.71 3n05A1 ALA 45 HA -0.06 0.03 0.19 -0.75 4.34 3.75 3n05A1 ALA 45 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 3n05A1 LEU 46 H -0.01 0.45 -0.17 -0.55 8.37 8.09 3n05A1 LEU 46 HA -0.06 0.10 0.44 -0.75 4.35 4.08 3n05A1 LEU 46 HB2 -0.04 0.06 0.05 -0.04 1.64 1.67 3n05A1 LEU 46 HB3 0.03 -0.12 0.11 -0.04 1.64 1.62 3n05A1 LEU 46 HG -0.06 -0.04 -0.16 -0.04 1.64 1.35 3n05A1 LEU 46 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.79 3n05A1 LEU 46 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 3n05A1 THR 47 H 0.03 0.11 -0.30 -0.55 8.28 7.57 3n05A1 THR 47 HA 0.08 0.14 0.63 -0.75 4.39 4.49 3n05A1 THR 47 HB 0.39 -0.04 -0.03 -0.04 4.32 4.60 3n05A1 THR 47 HG23 -0.15 -0.02 -0.03 -0.04 1.22 0.97 3n05A1 GLY 48 H 0.05 0.50 -0.04 -0.55 8.43 8.40 3n05A1 GLY 48 HA2 0.04 0.02 0.05 -0.51 4.01 3.60 3n05A1 GLY 48 HA3 0.08 0.08 0.35 -0.51 4.01 4.01 3n05A1 TYR 49 H 0.10 0.32 -0.07 -0.55 8.29 8.09 3n05A1 TYR 49 HA -0.04 -0.05 0.49 -0.75 4.56 4.20 3n05A1 TYR 49 HB2 -0.20 0.09 -0.49 -0.04 3.06 2.41 3n05A1 TYR 49 HB3 -0.36 0.02 -0.15 -0.04 2.98 2.45 3n05A1 TYR 49 HD2 -0.17 0.06 -0.17 -0.04 7.15 6.83 3n05A1 TYR 49 HE2 -1.28 0.01 -0.02 -0.04 6.85 5.52 3n05A1 PRO 50 HA -1.07 0.01 0.36 -0.51 4.44 3.23 3n05A1 PRO 50 HB2 -0.10 -0.04 -0.05 -0.04 2.28 2.05 3n05A1 PRO 50 HB3 -0.37 0.02 0.06 -0.04 2.02 1.68 3n05A1 PRO 50 HG2 0.10 0.05 0.08 -0.04 2.03 2.22 3n05A1 PRO 50 HG3 0.32 0.03 0.05 -0.04 2.03 2.39 3n05A1 PRO 50 HD2 0.28 0.20 0.53 -0.04 3.68 4.65 3n05A1 PRO 50 HD3 0.56 0.07 -0.13 -0.04 3.65 4.11 3n05A1 VAL 51 H -0.28 0.12 0.07 -0.55 8.24 7.61 3n05A1 VAL 51 HA -0.08 0.24 0.45 -0.75 4.13 3.98 3n05A1 VAL 51 HB 0.01 0.08 -0.09 -0.04 2.12 2.08 3n05A1 VAL 51 HG13 0.05 -0.03 -0.27 -0.04 0.97 0.67 3n05A1 VAL 51 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 3n05A1 GLU 52 H -0.08 -0.05 -0.12 -0.55 8.60 7.81 3n05A1 GLU 52 HA 0.02 0.05 0.26 -0.75 4.29 3.86 3n05A1 GLU 52 HB2 -0.03 0.10 -0.10 -0.04 2.09 2.02 3n05A1 GLU 52 HB3 0.00 0.03 0.12 -0.04 1.99 2.11 3n05A1 GLU 52 HG2 0.01 -0.09 -0.14 -0.04 2.34 2.09 3n05A1 GLU 52 HG3 -0.00 0.15 -0.34 -0.04 2.34 2.11 3n05A1 ASP 53 H -0.05 0.21 0.17 -0.55 8.40 8.18 3n05A1 ASP 53 HA -0.11 0.10 0.30 -0.75 4.63 4.17 3n05A1 ASP 53 HB2 -0.06 0.03 0.13 -0.04 2.71 2.77 3n05A1 ASP 53 HB3 -0.09 0.03 0.10 -0.04 2.70 2.70 3n05A1 LEU 54 H -0.14 0.36 -0.32 -0.55 8.37 7.73 3n05A1 LEU 54 HA -0.18 0.04 0.53 -0.75 4.35 3.99 3n05A1 LEU 54 HB2 -0.39 0.21 -0.00 -0.04 1.64 1.42 3n05A1 LEU 54 HB3 -0.92 -0.06 0.06 -0.04 1.64 0.69 3n05A1 LEU 54 HG -0.21 -0.06 0.03 -0.04 1.64 1.37 3n05A1 LEU 54 HD13 -0.35 0.02 -0.02 -0.04 0.93 0.55 3n05A1 LEU 54 HD23 -0.25 -0.01 0.01 -0.04 0.89 0.60 3n05A1 ALA 55 H -0.06 0.48 -0.39 -0.55 8.40 7.88 3n05A1 ALA 55 HA 0.06 0.08 0.58 -0.75 4.34 4.30 3n05A1 ALA 55 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.33 3n05A1 LEU 56 H -0.12 0.37 -0.32 -0.55 8.37 7.75 3n05A1 LEU 56 HA -0.16 0.23 0.66 -0.75 4.35 4.32 3n05A1 LEU 56 HB2 -0.18 0.12 0.14 -0.04 1.64 1.69 3n05A1 LEU 56 HB3 -0.19 -0.01 0.19 -0.04 1.64 1.59 3n05A1 LEU 56 HG -0.35 -0.10 -0.09 -0.04 1.64 1.06 3n05A1 LEU 56 HD13 -0.64 -0.01 0.02 -0.04 0.93 0.25 3n05A1 LEU 56 HD23 -0.48 0.03 -0.02 -0.04 0.89 0.39 3n05A1 ARG 57 H -0.03 0.24 -0.54 -0.55 8.46 7.58 3n05A1 ARG 57 HA -0.03 0.21 0.92 -0.75 4.34 4.69 3n05A1 ARG 57 HB2 0.04 0.07 0.13 -0.04 1.90 2.09 3n05A1 ARG 57 HB3 0.01 -0.17 0.01 -0.04 1.80 1.61 3n05A1 ARG 57 HG2 -0.04 0.08 -0.09 -0.04 1.67 1.58 3n05A1 ARG 57 HG3 -0.06 0.11 -0.04 -0.04 1.67 1.64 3n05A1 ARG 57 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.14 3n05A1 ARG 57 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 3n05A1 SER 58 H -0.01 0.24 0.16 -0.55 8.46 8.30 3n05A1 SER 58 HA -0.01 0.15 0.29 -0.75 4.49 4.16 3n05A1 SER 58 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 3n05A1 SER 58 HB3 -0.01 0.01 0.05 -0.04 3.93 3.93 3n05A1 SER 59 H 0.02 0.09 -0.21 -0.55 8.46 7.82 3n05A1 SER 59 HA 0.01 0.10 0.31 -0.75 4.49 4.16 3n05A1 SER 59 HB2 0.03 0.05 0.02 -0.04 3.95 4.02 3n05A1 SER 59 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 3n05A1 PHE 60 H 0.15 0.16 -0.18 -0.55 8.34 7.92 3n05A1 PHE 60 HA -0.01 0.07 0.58 -0.75 4.62 4.50 3n05A1 PHE 60 HB2 -0.02 -0.06 0.12 -0.04 3.15 3.15 3n05A1 PHE 60 HB3 -0.03 0.29 0.14 -0.04 3.06 3.41 3n05A1 PHE 60 HD2 -0.02 0.08 -0.06 -0.04 7.28 7.24 3n05A1 PHE 60 HE2 -0.00 0.00 -0.00 -0.04 7.38 7.33 3n05A1 PHE 60 HZ 0.00 0.01 0.03 -0.04 7.32 7.32 3n05A1 VAL 61 H 0.07 0.45 -0.11 -0.55 8.24 8.09 3n05A1 VAL 61 HA -0.09 0.06 0.46 -0.75 4.13 3.81 3n05A1 VAL 61 HB -0.02 0.03 0.04 -0.04 2.12 2.13 3n05A1 VAL 61 HG13 -0.05 -0.00 -0.31 -0.04 0.97 0.57 3n05A1 VAL 61 HG23 -0.01 0.09 -0.07 -0.04 0.95 0.92 3n05A1 GLU 62 H -0.03 0.68 -0.10 -0.55 8.60 8.61 3n05A1 GLU 62 HA -0.03 0.02 0.42 -0.75 4.29 3.94 3n05A1 GLU 62 HB2 -0.02 0.07 0.14 -0.04 2.09 2.25 3n05A1 GLU 62 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 3n05A1 GLU 62 HG2 -0.02 0.15 0.05 -0.04 2.34 2.48 3n05A1 GLU 62 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.25 3n05A1 ALA 63 H -0.08 0.47 -0.20 -0.55 8.40 8.06 3n05A1 ALA 63 HA -0.07 0.00 0.51 -0.75 4.34 4.04 3n05A1 ALA 63 HB3 -0.10 0.02 0.16 -0.04 1.41 1.45 3n05A1 SER 64 H -0.28 0.57 -0.23 -0.55 8.46 7.96 3n05A1 SER 64 HA -0.18 -0.03 0.42 -0.75 4.49 3.95 3n05A1 SER 64 HB2 -0.46 0.00 0.18 -0.04 3.95 3.62 3n05A1 SER 64 HB3 -0.15 0.28 0.29 -0.04 3.93 4.31 3n05A1 ARG 65 H -0.05 0.63 -0.03 -0.55 8.46 8.46 3n05A1 ARG 65 HA 0.02 0.01 0.41 -0.75 4.34 4.03 3n05A1 ARG 65 HB2 -0.02 0.05 0.21 -0.04 1.90 2.11 3n05A1 ARG 65 HB3 -0.00 -0.05 0.00 -0.04 1.80 1.71 3n05A1 ARG 65 HG2 0.12 -0.07 0.05 -0.04 1.67 1.74 3n05A1 ARG 65 HG3 0.05 0.22 0.12 -0.04 1.67 2.02 3n05A1 ARG 65 HD2 0.01 -0.10 -0.03 -0.04 3.22 3.06 3n05A1 ARG 65 HD3 -0.01 -0.01 -0.17 -0.04 3.22 2.99 3n05A1 THR 66 H -0.05 0.73 -0.02 -0.55 8.28 8.39 3n05A1 THR 66 HA -0.05 0.00 0.42 -0.75 4.39 4.02 3n05A1 THR 66 HB -0.05 0.08 0.16 -0.04 4.32 4.47 3n05A1 THR 66 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.06 3n05A1 ALA 67 H -0.07 0.53 -0.23 -0.55 8.40 8.08 3n05A1 ALA 67 HA -0.06 -0.01 0.36 -0.75 4.34 3.88 3n05A1 ALA 67 HB3 -0.07 0.03 0.06 -0.04 1.41 1.38 3n05A1 LEU 68 H -0.12 0.47 -0.25 -0.55 8.37 7.92 3n05A1 LEU 68 HA -0.16 0.03 0.52 -0.75 4.35 3.97 3n05A1 LEU 68 HB2 -0.37 0.06 0.07 -0.04 1.64 1.35 3n05A1 LEU 68 HB3 -0.31 0.16 0.11 -0.04 1.64 1.56 3n05A1 LEU 68 HG -0.29 -0.05 -0.21 -0.04 1.64 1.05 3n05A1 LEU 68 HD13 -0.39 -0.01 -0.10 -0.04 0.93 0.39 3n05A1 LEU 68 HD23 -1.02 -0.01 -0.12 -0.04 0.89 -0.31 3n05A1 ARG 69 H -0.11 0.48 -0.10 -0.55 8.46 8.18 3n05A1 ARG 69 HA -0.07 -0.01 0.43 -0.75 4.34 3.94 3n05A1 ARG 69 HB2 -0.05 0.17 0.21 -0.04 1.90 2.18 3n05A1 ARG 69 HB3 -0.04 -0.02 0.02 -0.04 1.80 1.72 3n05A1 ARG 69 HG2 -0.05 -0.07 0.05 -0.04 1.67 1.56 3n05A1 ARG 69 HG3 -0.07 0.10 0.06 -0.04 1.67 1.71 3n05A1 ARG 69 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 3n05A1 ARG 69 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3n05A1 GLU 70 H -0.06 0.56 -0.11 -0.55 8.60 8.44 3n05A1 GLU 70 HA -0.03 0.03 0.39 -0.75 4.29 3.93 3n05A1 GLU 70 HB2 -0.04 0.06 0.10 -0.04 2.09 2.16 3n05A1 GLU 70 HB3 -0.03 -0.04 0.00 -0.04 1.99 1.88 3n05A1 GLU 70 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 3n05A1 GLU 70 HG3 -0.04 0.10 0.03 -0.04 2.34 2.39 3n05A1 LEU 71 H -0.06 0.47 -0.33 -0.55 8.37 7.90 3n05A1 LEU 71 HA -0.03 0.02 0.49 -0.75 4.35 4.08 3n05A1 LEU 71 HB2 -0.07 0.03 0.10 -0.04 1.64 1.66 3n05A1 LEU 71 HB3 -0.09 0.11 0.16 -0.04 1.64 1.78 3n05A1 LEU 71 HG -0.06 -0.01 -0.26 -0.04 1.64 1.27 3n05A1 LEU 71 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 3n05A1 LEU 71 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 3n05A1 ALA 72 H -0.05 0.58 -0.18 -0.55 8.40 8.20 3n05A1 ALA 72 HA -0.00 0.03 0.39 -0.75 4.34 4.00 3n05A1 ALA 72 HB3 -0.03 0.06 -0.17 -0.04 1.41 1.22 3n05A1 ALA 73 H -0.02 0.46 -0.29 -0.55 8.40 8.01 3n05A1 ALA 73 HA -0.01 0.01 0.49 -0.75 4.34 4.08 3n05A1 ALA 73 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 3n05A1 ARG 74 H -0.01 0.51 -0.20 -0.55 8.46 8.22 3n05A1 ARG 74 HA 0.00 0.02 0.47 -0.75 4.34 4.08 3n05A1 ARG 74 HB2 -0.00 0.07 0.12 -0.04 1.90 2.05 3n05A1 ARG 74 HB3 0.01 0.07 0.13 -0.04 1.80 1.97 3n05A1 ARG 74 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.59 3n05A1 ARG 74 HG3 0.04 -0.03 -0.08 -0.04 1.67 1.56 3n05A1 ARG 74 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 3n05A1 ARG 74 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3n05A1 LEU 75 H 0.04 0.47 -0.38 -0.55 8.37 7.95 3n05A1 LEU 75 HA 0.22 0.05 0.42 -0.75 4.35 4.28 3n05A1 LEU 75 HB2 0.06 0.17 0.14 -0.04 1.64 1.97 3n05A1 LEU 75 HB3 0.13 0.00 -0.16 -0.04 1.64 1.58 3n05A1 LEU 75 HG 0.12 -0.01 -0.03 -0.04 1.64 1.67 3n05A1 LEU 75 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 3n05A1 LEU 75 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 3n05A1 ALA 76 H 0.02 0.43 -0.20 -0.55 8.40 8.11 3n05A1 ALA 76 HA -0.01 -0.20 0.43 -0.75 4.34 3.81 3n05A1 ALA 76 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3n05A1 GLU 77 H -0.01 0.49 -0.16 -0.55 8.60 8.37 3n05A1 GLU 77 HA -0.04 0.04 0.49 -0.75 4.29 4.02 3n05A1 GLU 77 HB2 -0.02 0.13 0.14 -0.04 2.09 2.30 3n05A1 GLU 77 HB3 -0.01 0.09 0.07 -0.04 1.99 2.09 3n05A1 GLU 77 HG2 -0.03 0.00 -0.02 -0.04 2.34 2.25 3n05A1 GLU 77 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 3n05A1 GLU 78 H -0.03 0.32 -0.43 -0.55 8.60 7.91 3n05A1 GLU 78 HA -0.12 0.08 0.62 -0.75 4.29 4.12 3n05A1 GLU 78 HB2 0.04 0.18 0.12 -0.04 2.09 2.39 3n05A1 GLU 78 HB3 -0.05 0.03 -0.00 -0.04 1.99 1.92 3n05A1 GLU 78 HG2 0.25 -0.05 0.00 -0.04 2.34 2.50 3n05A1 GLU 78 HG3 -0.11 -0.00 0.11 -0.04 2.34 2.30 3n05A1 GLY 79 H -0.17 0.16 -0.56 -0.55 8.43 7.31 3n05A1 GLY 79 HA2 -0.17 0.02 0.31 -0.51 4.01 3.67 3n05A1 GLY 79 HA3 -0.32 0.12 0.59 -0.51 4.01 3.89 3n05A1 PHE 80 H -0.08 0.51 0.16 -0.55 8.34 8.38 3n05A1 PHE 80 HA 0.01 0.20 0.78 -0.75 4.62 4.86 3n05A1 PHE 80 HB2 0.02 0.01 -0.01 -0.04 3.15 3.13 3n05A1 PHE 80 HB3 0.04 0.01 0.13 -0.04 3.06 3.19 3n05A1 PHE 80 HD2 0.02 0.02 -0.03 -0.04 7.28 7.24 3n05A1 PHE 80 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 3n05A1 PHE 80 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 3n05A1 GLY 81 H -0.00 0.19 -0.04 -0.55 8.43 8.03 3n05A1 GLY 81 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 3n05A1 GLY 81 HA3 -0.06 0.07 0.31 -0.51 4.01 3.83 3n05A1 GLU 82 H 0.04 0.10 -0.31 -0.55 8.60 7.89 3n05A1 GLU 82 HA 0.04 0.14 0.76 -0.75 4.29 4.47 3n05A1 GLU 82 HB2 0.08 0.04 -0.01 -0.04 2.09 2.15 3n05A1 GLU 82 HB3 0.13 0.05 0.10 -0.04 1.99 2.22 3n05A1 GLU 82 HG2 0.00 -0.07 -0.07 -0.04 2.34 2.16 3n05A1 GLU 82 HG3 0.04 0.03 -0.01 -0.04 2.34 2.36 3n05A1 LEU 83 H 0.16 0.21 -0.46 -0.55 8.37 7.74 3n05A1 LEU 83 HA 0.14 0.25 0.76 -0.75 4.35 4.75 3n05A1 LEU 83 HB2 0.14 -0.05 -0.02 -0.04 1.64 1.67 3n05A1 LEU 83 HB3 0.18 0.04 0.14 -0.04 1.64 1.95 3n05A1 LEU 83 HG 0.04 -0.00 -0.36 -0.04 1.64 1.28 3n05A1 LEU 83 HD13 0.02 0.04 -0.23 -0.04 0.93 0.72 3n05A1 LEU 83 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.67 3n05A1 PRO 84 HA 0.13 0.24 0.57 -0.51 4.44 4.87 3n05A1 PRO 84 HB2 -0.03 -0.07 -0.03 -0.04 2.28 2.11 3n05A1 PRO 84 HB3 -0.17 -0.02 0.02 -0.04 2.02 1.81 3n05A1 PRO 84 HG2 -0.04 0.01 0.27 -0.04 2.03 2.23 3n05A1 PRO 84 HG3 -0.13 -0.02 0.12 -0.04 2.03 1.96 3n05A1 PRO 84 HD2 0.04 0.28 0.33 -0.04 3.68 4.29 3n05A1 PRO 84 HD3 0.05 0.28 0.28 -0.04 3.65 4.22 3n05A1 VAL 85 H 0.08 0.39 0.34 -0.55 8.24 8.51 3n05A1 VAL 85 HA 0.08 0.27 1.06 -0.75 4.13 4.78 3n05A1 VAL 85 HB 0.07 -0.07 0.13 -0.04 2.12 2.20 3n05A1 VAL 85 HG13 0.21 -0.02 -0.21 -0.04 0.97 0.91 3n05A1 VAL 85 HG23 0.07 0.07 -0.17 -0.04 0.95 0.88 3n05A1 LEU 86 H 0.08 0.75 0.38 -0.55 8.37 9.04 3n05A1 LEU 86 HA 0.08 0.28 1.02 -0.75 4.35 4.97 3n05A1 LEU 86 HB2 0.07 0.00 -0.04 -0.04 1.64 1.63 3n05A1 LEU 86 HB3 0.05 -0.01 0.19 -0.04 1.64 1.83 3n05A1 LEU 86 HG 0.08 -0.03 -0.31 -0.04 1.64 1.34 3n05A1 LEU 86 HD13 0.19 0.03 -0.25 -0.04 0.93 0.86 3n05A1 LEU 86 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 3n05A1 VAL 87 H 0.05 0.74 0.37 -0.55 8.24 8.85 3n05A1 VAL 87 HA 0.09 0.12 0.90 -0.75 4.13 4.48 3n05A1 VAL 87 HB -0.05 -0.02 0.05 -0.04 2.12 2.06 3n05A1 VAL 87 HG13 -0.09 0.03 -0.16 -0.04 0.97 0.71 3n05A1 VAL 87 HG23 -0.04 0.03 -0.31 -0.04 0.95 0.59 3n05A1 GLY 88 H 0.03 0.30 0.09 -0.55 8.43 8.30 3n05A1 GLY 88 HA2 0.00 0.22 0.91 -0.51 4.01 4.64 3n05A1 GLY 88 HA3 -0.04 -0.15 0.51 -0.51 4.01 3.82 3n05A1 TYR 89 H -0.06 0.80 0.39 -0.55 8.29 8.87 3n05A1 TYR 89 HA -0.06 -0.07 0.45 -0.75 4.56 4.13 3n05A1 TYR 89 HB2 -0.09 0.01 0.06 -0.04 3.06 3.00 3n05A1 TYR 89 HB3 -0.08 0.11 -0.43 -0.04 2.98 2.54 3n05A1 TYR 89 HD2 -0.09 0.06 -0.27 -0.04 7.15 6.81 3n05A1 TYR 89 HE2 -0.08 0.01 -0.33 -0.04 6.85 6.41 3n05A1 LEU 90 H 0.00 0.17 0.13 -0.55 8.37 8.12 3n05A1 LEU 90 HA -0.23 0.20 1.22 -0.75 4.35 4.79 3n05A1 LEU 90 HB2 0.05 -0.07 0.02 -0.04 1.64 1.59 3n05A1 LEU 90 HB3 -0.06 -0.01 0.12 -0.04 1.64 1.65 3n05A1 LEU 90 HG -0.07 0.16 -0.10 -0.04 1.64 1.59 3n05A1 LEU 90 HD13 0.06 0.03 -0.01 -0.04 0.93 0.96 3n05A1 LEU 90 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.92 3n05A1 ASP 91 H -0.24 0.64 0.36 -0.55 8.40 8.60 3n05A1 ASP 91 HA -0.06 0.17 0.78 -0.75 4.63 4.76 3n05A1 ASP 91 HB2 -0.47 -0.05 -0.21 -0.04 2.71 1.93 3n05A1 ASP 91 HB3 -0.17 0.02 -0.05 -0.04 2.70 2.47 3n05A1 ARG 92 H -0.04 0.25 0.14 -0.55 8.46 8.26 3n05A1 ARG 92 HA -0.11 0.13 0.56 -0.75 4.34 4.16 3n05A1 ARG 92 HB2 -0.08 0.17 -0.29 -0.04 1.90 1.66 3n05A1 ARG 92 HB3 -0.08 -0.04 -0.30 -0.04 1.80 1.35 3n05A1 ARG 92 HG2 -0.03 0.04 -0.59 -0.04 1.67 1.05 3n05A1 ARG 92 HG3 -0.04 0.01 -0.17 -0.04 1.67 1.43 3n05A1 ARG 92 HD2 -0.03 -0.02 -0.17 -0.04 3.22 2.96 3n05A1 ARG 92 HD3 -0.02 -0.09 -0.04 -0.04 3.22 3.03 3n05A1 SER 93 H -0.06 0.67 0.13 -0.55 8.46 8.66 3n05A1 SER 93 HA -0.01 0.02 0.74 -0.75 4.49 4.49 3n05A1 SER 93 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 3n05A1 SER 93 HB3 -0.01 0.02 0.02 -0.04 3.93 3.91 3n05A1 GLU 94 H 0.00 0.11 0.16 -0.55 8.60 8.33 3n05A1 GLU 94 HA -0.01 0.07 0.57 -0.75 4.29 4.17 3n05A1 GLU 94 HB2 0.01 -0.02 0.18 -0.04 2.09 2.21 3n05A1 GLU 94 HB3 0.00 0.01 -0.01 -0.04 1.99 1.95 3n05A1 GLU 94 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 3n05A1 GLU 94 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.30 3n05A1 SER 95 H 0.01 -0.01 0.02 -0.55 8.46 7.94 3n05A1 SER 95 HA 0.01 0.03 0.41 -0.75 4.49 4.18 3n05A1 SER 95 HB2 0.02 0.12 -0.01 -0.04 3.95 4.04 3n05A1 SER 95 HB3 0.02 0.00 0.16 -0.04 3.93 4.06 3n05A1 ALA 96 H 0.01 0.02 0.14 -0.55 8.40 8.03 3n05A1 ALA 96 HA 0.01 0.29 0.49 -0.75 4.34 4.38 3n05A1 ALA 96 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 3n05A1 GLN 97 H 0.02 0.82 0.26 -0.55 8.47 9.03 3n05A1 GLN 97 HA 0.06 0.22 1.03 -0.75 4.36 4.91 3n05A1 GLN 97 HB2 0.06 0.14 -0.01 -0.04 2.15 2.29 3n05A1 GLN 97 HB3 0.08 -0.21 0.29 -0.04 2.02 2.13 3n05A1 GLN 97 HG2 0.22 0.13 -0.01 -0.04 2.40 2.70 3n05A1 GLN 97 HG3 0.22 -0.40 -0.08 -0.04 2.39 2.09 3n05A1 GLN 97 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.98 3n05A1 GLN 97 HE22 0.07 0.05 -0.11 -0.04 7.69 7.66 3n05A1 PRO 98 HA 0.01 0.14 0.61 -0.51 4.44 4.69 3n05A1 PRO 98 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 3n05A1 PRO 98 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 3n05A1 PRO 98 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 3n05A1 PRO 98 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 3n05A1 PRO 98 HD2 0.04 0.10 0.28 -0.04 3.68 4.07 3n05A1 PRO 98 HD3 0.02 0.25 -0.04 -0.04 3.65 3.84 3n05A1 LYS 99 H 0.01 0.13 -0.03 -0.55 8.42 7.98 3n05A1 LYS 99 HA -0.12 0.10 0.23 -0.75 4.32 3.78 3n05A1 LYS 99 HB2 -0.19 0.03 -0.01 -0.04 1.87 1.67 3n05A1 LYS 99 HB3 -0.27 0.05 0.08 -0.04 1.79 1.61 3n05A1 LYS 99 HG2 0.00 -0.06 0.10 -0.04 1.46 1.46 3n05A1 LYS 99 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 3n05A1 LYS 99 HD2 -0.05 0.04 0.01 -0.04 1.69 1.65 3n05A1 LYS 99 HD3 -0.05 -0.00 -0.08 -0.04 1.68 1.51 3n05A1 LYS 99 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 3n05A1 LYS 99 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 3n05A1 TYR 100 H 0.09 -0.11 -0.43 -0.55 8.29 7.28 3n05A1 TYR 100 HA 0.00 0.24 0.95 -0.75 4.56 5.00 3n05A1 TYR 100 HB2 -0.00 -0.09 -0.04 -0.04 3.06 2.89 3n05A1 TYR 100 HB3 -0.03 0.12 -0.05 -0.04 2.98 2.98 3n05A1 TYR 100 HD2 0.03 -0.04 -0.04 -0.04 7.15 7.06 3n05A1 TYR 100 HE2 0.07 -0.03 -0.06 -0.04 6.85 6.78 3n05A1 GLY 101 H 0.07 0.11 -0.06 -0.55 8.43 8.00 3n05A1 GLY 101 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 3n05A1 GLY 101 HA3 0.01 0.11 0.71 -0.51 4.01 4.33 3n05A1 GLN 102 H 0.05 0.17 0.23 -0.55 8.47 8.37 3n05A1 GLN 102 HA 0.00 0.26 0.85 -0.75 4.36 4.72 3n05A1 GLN 102 HB2 0.02 -0.13 0.05 -0.04 2.15 2.05 3n05A1 GLN 102 HB3 -0.01 0.06 -0.03 -0.04 2.02 2.01 3n05A1 GLN 102 HG2 0.03 -0.12 -0.55 -0.04 2.40 1.72 3n05A1 GLN 102 HG3 -0.03 -0.00 -0.27 -0.04 2.39 2.05 3n05A1 GLN 102 HE21 -0.15 0.25 -0.27 -0.04 6.97 6.77 3n05A1 GLN 102 HE22 -0.12 -0.02 -0.24 -0.04 7.69 7.27 3n05A1 PRO 103 HA 0.00 0.03 0.42 -0.51 4.44 4.38 3n05A1 PRO 103 HB2 -0.00 -0.06 0.21 -0.04 2.28 2.38 3n05A1 PRO 103 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 3n05A1 PRO 103 HG2 -0.00 0.13 -0.05 -0.04 2.03 2.07 3n05A1 PRO 103 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 3n05A1 PRO 103 HD2 0.01 0.17 0.16 -0.04 3.68 3.98 3n05A1 PRO 103 HD3 0.01 0.18 0.12 -0.04 3.65 3.91 3n05A1 ALA 104 H -0.01 0.07 0.13 -0.55 8.40 8.05 3n05A1 ALA 104 HA -0.01 0.24 0.60 -0.75 4.34 4.42 3n05A1 ALA 104 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 3n05A1 GLY 105 H -0.02 0.41 0.13 -0.55 8.43 8.40 3n05A1 GLY 105 HA2 -0.04 0.11 0.29 -0.51 4.01 3.86 3n05A1 GLY 105 HA3 -0.04 -0.06 0.33 -0.51 4.01 3.73 3n05A1 ALA 106 H -0.04 0.17 -0.20 -0.55 8.40 7.78 3n05A1 ALA 106 HA -0.10 0.17 0.68 -0.75 4.34 4.33 3n05A1 ALA 106 HB3 -0.05 0.05 0.01 -0.04 1.41 1.38 3n05A1 PRO 107 HA -0.25 0.14 0.62 -0.51 4.44 4.44 3n05A1 PRO 107 HB2 -1.04 -0.12 -0.06 -0.04 2.28 1.02 3n05A1 PRO 107 HB3 -0.38 0.21 0.15 -0.04 2.02 1.95 3n05A1 PRO 107 HG2 -1.25 -0.07 -0.13 -0.04 2.03 0.54 3n05A1 PRO 107 HG3 -0.54 -0.03 -0.12 -0.04 2.03 1.30 3n05A1 PRO 107 HD2 -0.22 0.32 0.25 -0.04 3.68 3.99 3n05A1 PRO 107 HD3 -0.23 0.20 0.21 -0.04 3.65 3.79 3n05A1 ARG 108 H -0.17 0.64 0.08 -0.55 8.46 8.46 3n05A1 ARG 108 HA 0.18 0.20 0.67 -0.75 4.34 4.64 3n05A1 ARG 108 HB2 -0.03 -0.04 -0.17 -0.04 1.90 1.62 3n05A1 ARG 108 HB3 -0.02 0.28 -0.07 -0.04 1.80 1.94 3n05A1 ARG 108 HG2 -0.09 -0.08 -0.52 -0.04 1.67 0.93 3n05A1 ARG 108 HG3 -0.11 -0.09 -0.27 -0.04 1.67 1.16 3n05A1 ARG 108 HD2 -0.03 0.10 -0.31 -0.04 3.22 2.94 3n05A1 ARG 108 HD3 -0.03 0.05 -0.59 -0.04 3.22 2.60 3n05A1 ASN 109 H 0.35 0.25 0.04 -0.55 8.53 8.62 3n05A1 ASN 109 HA 0.04 0.09 0.76 -0.75 4.76 4.89 3n05A1 ASN 109 HB2 -0.20 0.02 0.09 -0.04 2.88 2.75 3n05A1 ASN 109 HB3 -0.12 -0.01 0.21 -0.04 2.79 2.83 3n05A1 ASN 109 HD21 -0.22 -0.05 -0.04 -0.04 7.03 6.67 3n05A1 ASN 109 HD22 -0.16 0.01 -0.00 -0.04 7.74 7.55 3n05A1 ALA 110 H -0.32 0.51 0.41 -0.55 8.40 8.45 3n05A1 ALA 110 HA -0.35 0.12 0.89 -0.75 4.34 4.24 3n05A1 ALA 110 HB3 -0.57 0.02 -0.12 -0.04 1.41 0.70 3n05A1 ALA 111 H -0.49 0.72 0.33 -0.55 8.40 8.41 3n05A1 ALA 111 HA 0.05 0.18 0.76 -0.75 4.34 4.58 3n05A1 ALA 111 HB3 -0.38 -0.02 -0.12 -0.04 1.41 0.86 3n05A1 ALA 112 H 0.08 0.64 0.33 -0.55 8.40 8.90 3n05A1 ALA 112 HA 0.11 0.29 1.10 -0.75 4.34 5.09 3n05A1 ALA 112 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 3n05A1 VAL 113 H 0.08 0.47 0.30 -0.55 8.24 8.54 3n05A1 VAL 113 HA 0.06 0.27 0.91 -0.75 4.13 4.62 3n05A1 VAL 113 HB 0.06 -0.09 0.12 -0.04 2.12 2.17 3n05A1 VAL 113 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 3n05A1 VAL 113 HG23 0.09 0.01 -0.19 -0.04 0.95 0.82 3n05A1 LEU 114 H 0.05 0.79 0.36 -0.55 8.37 9.03 3n05A1 LEU 114 HA 0.03 0.17 0.93 -0.75 4.35 4.73 3n05A1 LEU 114 HB2 0.04 0.01 0.22 -0.04 1.64 1.87 3n05A1 LEU 114 HB3 0.01 -0.02 0.05 -0.04 1.64 1.63 3n05A1 LEU 114 HG -0.02 0.12 -0.02 -0.04 1.64 1.67 3n05A1 LEU 114 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 3n05A1 LEU 114 HD23 -0.09 -0.03 -0.24 -0.04 0.89 0.50 3n05A1 HIS 115 H 0.10 0.60 0.37 -0.55 8.41 8.93 3n05A1 HIS 115 HA 0.03 0.21 0.71 -0.75 4.63 4.83 3n05A1 HIS 115 HB2 0.03 -0.06 -0.38 -0.04 3.26 2.81 3n05A1 HIS 115 HB3 0.02 -0.03 -0.08 -0.04 3.20 3.07 3n05A1 HIS 115 HD2 0.04 0.02 -0.61 -0.04 6.97 6.37 3n05A1 HIS 115 HE1 0.04 -0.00 0.03 -0.04 7.75 7.77 3n05A1 ARG 116 H -0.46 0.64 0.27 -0.55 8.46 8.36 3n05A1 ARG 116 HA -0.21 0.05 0.38 -0.75 4.34 3.81 3n05A1 ARG 116 HB2 -0.06 0.11 -0.04 -0.04 1.90 1.87 3n05A1 ARG 116 HB3 -0.09 -0.03 0.18 -0.04 1.80 1.83 3n05A1 ARG 116 HG2 -0.70 -0.00 -0.09 -0.04 1.67 0.84 3n05A1 ARG 116 HG3 -0.03 0.00 -0.06 -0.04 1.67 1.54 3n05A1 ARG 116 HD2 -0.09 -0.04 0.02 -0.04 3.22 3.07 3n05A1 ARG 116 HD3 -0.24 0.05 0.01 -0.04 3.22 2.99 3n05A1 GLY 117 H -0.05 0.08 -0.21 -0.55 8.43 7.72 3n05A1 GLY 117 HA2 -0.02 0.20 0.09 -0.51 4.01 3.77 3n05A1 GLY 117 HA3 -0.03 0.05 0.46 -0.51 4.01 3.99 3n05A1 ARG 118 H -0.01 0.32 -0.32 -0.55 8.46 7.90 3n05A1 ARG 118 HA -0.02 0.12 0.73 -0.75 4.34 4.43 3n05A1 ARG 118 HB2 0.00 0.14 -0.15 -0.04 1.90 1.85 3n05A1 ARG 118 HB3 0.01 0.01 -0.09 -0.04 1.80 1.68 3n05A1 ARG 118 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.62 3n05A1 ARG 118 HG3 -0.01 0.09 -0.30 -0.04 1.67 1.41 3n05A1 ARG 118 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 3n05A1 ARG 118 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 3n05A1 VAL 119 H -0.02 0.17 0.09 -0.55 8.24 7.93 3n05A1 VAL 119 HA -0.01 0.12 0.82 -0.75 4.13 4.30 3n05A1 VAL 119 HB -0.03 0.00 0.13 -0.04 2.12 2.18 3n05A1 VAL 119 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 3n05A1 VAL 119 HG23 -0.10 -0.00 -0.13 -0.04 0.95 0.68 3n05A1 ALA 120 H 0.04 0.59 0.35 -0.55 8.40 8.84 3n05A1 ALA 120 HA 0.05 0.09 0.42 -0.75 4.34 4.15 3n05A1 ALA 120 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 3n05A1 LEU 121 H 0.05 0.22 0.18 -0.55 8.37 8.27 3n05A1 LEU 121 HA 0.06 0.20 0.74 -0.75 4.35 4.60 3n05A1 LEU 121 HB2 0.05 0.08 -0.22 -0.04 1.64 1.50 3n05A1 LEU 121 HB3 0.09 -0.12 -0.02 -0.04 1.64 1.55 3n05A1 LEU 121 HG 0.13 -0.05 -0.21 -0.04 1.64 1.47 3n05A1 LEU 121 HD13 0.03 0.03 -0.12 -0.04 0.93 0.84 3n05A1 LEU 121 HD23 0.04 -0.02 -0.21 -0.04 0.89 0.67 3n05A1 THR 122 H 0.10 0.28 0.06 -0.55 8.28 8.18 3n05A1 THR 122 HA 0.14 0.23 0.97 -0.75 4.39 4.97 3n05A1 THR 122 HB 0.08 -0.01 0.05 -0.04 4.32 4.40 3n05A1 THR 122 HG23 0.11 -0.01 -0.20 -0.04 1.22 1.09 3n05A1 PHE 123 H 0.12 0.45 0.21 -0.55 8.34 8.57 3n05A1 PHE 123 HA 0.03 0.19 0.72 -0.75 4.62 4.80 3n05A1 PHE 123 HB2 0.01 0.01 0.07 -0.04 3.15 3.20 3n05A1 PHE 123 HB3 0.02 0.01 -0.11 -0.04 3.06 2.93 3n05A1 PHE 123 HD2 0.01 0.03 -0.20 -0.04 7.28 7.09 3n05A1 PHE 123 HE2 -0.01 -0.09 -0.32 -0.04 7.38 6.92 3n05A1 PHE 123 HZ -0.03 0.02 -0.28 -0.04 7.32 6.99 3n05A1 ALA 124 H 0.18 0.25 0.13 -0.55 8.40 8.42 3n05A1 ALA 124 HA -0.28 0.10 0.88 -0.75 4.34 4.29 3n05A1 ALA 124 HB3 -0.04 0.02 -0.22 -0.04 1.41 1.13 3n05A1 LYS 125 H -0.12 0.70 0.29 -0.55 8.42 8.75 3n05A1 LYS 125 HA 0.06 -0.12 0.48 -0.75 4.32 3.98 3n05A1 LYS 125 HB2 -0.12 0.00 0.17 -0.04 1.87 1.88 3n05A1 LYS 125 HB3 -0.09 0.02 0.11 -0.04 1.79 1.79 3n05A1 LYS 125 HG2 -0.08 0.05 -0.22 -0.04 1.46 1.18 3n05A1 LYS 125 HG3 -0.09 -0.01 0.12 -0.04 1.46 1.44 3n05A1 LYS 125 HD2 -0.20 0.01 -0.06 -0.04 1.69 1.39 3n05A1 LYS 125 HD3 -0.22 0.15 0.04 -0.04 1.68 1.61 3n05A1 LYS 125 HE2 -0.24 -0.13 -0.06 -0.04 2.99 2.52 3n05A1 LYS 125 HE3 -0.22 0.01 -0.00 -0.04 2.99 2.74 3n05A1 HIS 126 H 0.16 -0.06 0.30 -0.55 8.41 8.26 3n05A1 HIS 126 HA 0.03 0.23 0.85 -0.75 4.63 4.99 3n05A1 HIS 126 HB2 0.08 0.17 0.20 -0.04 3.26 3.68 3n05A1 HIS 126 HB3 0.08 -0.21 0.26 -0.04 3.20 3.28 3n05A1 HIS 126 HD2 0.08 -0.17 -0.02 -0.04 6.97 6.82 3n05A1 HIS 126 HE1 0.16 0.06 -0.08 -0.04 7.75 7.84 3n05A1 HIS 127 H 0.10 -0.07 0.12 -0.55 8.41 8.02 3n05A1 HIS 127 HA -0.26 0.22 0.74 -0.75 4.63 4.58 3n05A1 HIS 127 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.25 3n05A1 HIS 127 HB3 -0.06 -0.03 -0.10 -0.04 3.20 2.97 3n05A1 HIS 127 HD2 -0.06 0.07 -0.05 -0.04 6.97 6.88 3n05A1 HIS 127 HE1 0.12 -0.03 -0.13 -0.04 7.75 7.67 3n05A1 LEU 128 H -0.36 0.30 0.01 -0.55 8.37 7.77 3n05A1 LEU 128 HA -0.29 0.09 0.77 -0.75 4.35 4.16 3n05A1 LEU 128 HB2 0.06 0.06 0.03 -0.04 1.64 1.75 3n05A1 LEU 128 HB3 -0.10 -0.10 -0.16 -0.04 1.64 1.23 3n05A1 LEU 128 HG -0.12 0.07 -0.25 -0.04 1.64 1.30 3n05A1 LEU 128 HD13 -0.01 0.03 -0.23 -0.04 0.93 0.68 3n05A1 LEU 128 HD23 -0.13 -0.00 -0.46 -0.04 0.89 0.26 3n05A1 PRO 129 HA -0.64 0.03 0.26 -0.51 4.44 3.58 3n05A1 PRO 129 HB2 -0.59 0.24 -0.08 -0.04 2.28 1.81 3n05A1 PRO 129 HB3 -0.89 -0.05 0.04 -0.04 2.02 1.08 3n05A1 PRO 129 HG2 -0.31 -0.01 0.01 -0.04 2.03 1.67 3n05A1 PRO 129 HG3 -0.23 0.03 -0.07 -0.04 2.03 1.72 3n05A1 PRO 129 HD2 -0.34 0.09 0.13 -0.04 3.68 3.52 3n05A1 PRO 129 HD3 -0.42 0.24 -0.03 -0.04 3.65 3.39 3n05A1 ASN 130 H -0.47 0.04 0.16 -0.55 8.53 7.72 3n05A1 ASN 130 HA -0.36 0.11 0.58 -0.75 4.76 4.34 3n05A1 ASN 130 HB2 -0.34 0.03 0.14 -0.04 2.88 2.67 3n05A1 ASN 130 HB3 -0.02 -0.09 0.14 -0.04 2.79 2.77 3n05A1 ASN 130 HD21 0.05 -0.01 0.01 -0.04 7.03 7.04 3n05A1 ASN 130 HD22 -0.07 0.03 0.08 -0.04 7.74 7.74 3n05A1 TYR 131 H -0.30 -0.07 -0.01 -0.55 8.29 7.36 3n05A1 TYR 131 HA 0.00 0.19 0.51 -0.75 4.56 4.51 3n05A1 TYR 131 HB2 0.03 -0.07 0.12 -0.04 3.06 3.09 3n05A1 TYR 131 HB3 -0.00 0.03 0.07 -0.04 2.98 3.04 3n05A1 TYR 131 HD2 0.08 0.00 -0.06 -0.04 7.15 7.13 3n05A1 TYR 131 HE2 0.12 0.02 -0.02 -0.04 6.85 6.92 3n05A1 GLY 132 H 0.21 0.10 0.11 -0.55 8.43 8.31 3n05A1 GLY 132 HA2 0.18 0.00 0.30 -0.51 4.01 3.98 3n05A1 GLY 132 HA3 0.12 0.13 0.76 -0.51 4.01 4.51 3n05A1 VAL 133 H -0.30 0.02 0.17 -0.55 8.24 7.58 3n05A1 VAL 133 HA -0.14 0.26 0.91 -0.75 4.13 4.41 3n05A1 VAL 133 HB -0.36 -0.02 0.01 -0.04 2.12 1.72 3n05A1 VAL 133 HG13 -0.13 0.01 -0.01 -0.04 0.97 0.80 3n05A1 VAL 133 HG23 -1.03 -0.01 0.08 -0.04 0.95 -0.05 3n05A1 PHE 134 H -0.44 0.01 0.12 -0.55 8.34 7.48 3n05A1 PHE 134 HA -0.01 0.09 0.56 -0.75 4.62 4.51 3n05A1 PHE 134 HB2 -0.05 0.01 0.13 -0.04 3.15 3.20 3n05A1 PHE 134 HB3 -0.09 -0.01 0.04 -0.04 3.06 2.96 3n05A1 PHE 134 HD2 -0.01 0.02 0.03 -0.04 7.28 7.28 3n05A1 PHE 134 HE2 0.19 0.05 0.04 -0.04 7.38 7.62 3n05A1 PHE 134 HZ 0.43 0.06 0.00 -0.04 7.32 7.76 3n05A1 ASP 135 H 0.12 0.17 0.10 -0.55 8.40 8.25 3n05A1 ASP 135 HA 0.07 0.25 0.62 -0.75 4.63 4.82 3n05A1 ASP 135 HB2 0.07 -0.03 0.18 -0.04 2.71 2.88 3n05A1 ASP 135 HB3 0.07 0.13 0.05 -0.04 2.70 2.91 3n05A1 GLU 136 H 0.02 0.40 -0.50 -0.55 8.60 7.98 3n05A1 GLU 136 HA 0.02 0.07 0.44 -0.75 4.29 4.06 3n05A1 GLU 136 HB2 -0.20 0.08 -0.02 -0.04 2.09 1.92 3n05A1 GLU 136 HB3 -0.57 0.05 -0.02 -0.04 1.99 1.40 3n05A1 GLU 136 HG2 -0.88 -0.00 -0.07 -0.04 2.34 1.35 3n05A1 GLU 136 HG3 -0.19 -0.08 -0.11 -0.04 2.34 1.93 3n05A1 PHE 137 H 0.13 0.14 -0.22 -0.55 8.34 7.84 3n05A1 PHE 137 HA -0.08 0.13 0.33 -0.75 4.62 4.24 3n05A1 PHE 137 HB2 -0.12 0.22 -0.07 -0.04 3.15 3.14 3n05A1 PHE 137 HB3 -0.08 -0.07 0.01 -0.04 3.06 2.88 3n05A1 PHE 137 HD2 -0.08 -0.01 -0.01 -0.04 7.28 7.13 3n05A1 PHE 137 HE2 -0.02 -0.03 -0.00 -0.04 7.38 7.29 3n05A1 PHE 137 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.26 3n05A1 ARG 138 H -0.04 0.05 -0.29 -0.55 8.46 7.63 3n05A1 ARG 138 HA -0.39 0.07 0.32 -0.75 4.34 3.59 3n05A1 ARG 138 HB2 -0.55 0.06 0.09 -0.04 1.90 1.45 3n05A1 ARG 138 HB3 -1.04 0.01 -0.02 -0.04 1.80 0.70 3n05A1 ARG 138 HG2 -0.18 0.02 0.02 -0.04 1.67 1.48 3n05A1 ARG 138 HG3 -0.10 -0.05 0.04 -0.04 1.67 1.53 3n05A1 ARG 138 HD2 -0.41 -0.00 0.01 -0.04 3.22 2.77 3n05A1 ARG 138 HD3 -0.18 0.00 0.01 -0.04 3.22 3.02 3n05A1 TYR 139 H 0.10 0.08 -0.30 -0.55 8.29 7.62 3n05A1 TYR 139 HA -0.04 0.24 0.62 -0.75 4.56 4.62 3n05A1 TYR 139 HB2 0.14 -0.04 -0.02 -0.04 3.06 3.10 3n05A1 TYR 139 HB3 -0.09 0.00 0.02 -0.04 2.98 2.87 3n05A1 TYR 139 HD2 0.03 0.06 -0.04 -0.04 7.15 7.15 3n05A1 TYR 139 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 3n05A1 PHE 140 H 0.26 0.46 -0.05 -0.55 8.34 8.46 3n05A1 PHE 140 HA -0.02 0.28 0.57 -0.75 4.62 4.69 3n05A1 PHE 140 HB2 -0.03 0.21 0.08 -0.04 3.15 3.37 3n05A1 PHE 140 HB3 -0.07 -0.02 -0.14 -0.04 3.06 2.80 3n05A1 PHE 140 HD2 0.00 -0.14 -0.08 -0.04 7.28 7.02 3n05A1 PHE 140 HE2 -0.01 -0.04 -0.24 -0.04 7.38 7.05 3n05A1 PHE 140 HZ -0.03 -0.07 -0.11 -0.04 7.32 7.08 3n05A1 VAL 141 H -0.06 0.47 0.10 -0.55 8.24 8.20 3n05A1 VAL 141 HA -0.14 0.13 0.69 -0.75 4.13 4.06 3n05A1 VAL 141 HB -0.05 -0.02 -0.05 -0.04 2.12 1.96 3n05A1 VAL 141 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.70 3n05A1 VAL 141 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 3n05A1 PRO 142 HA -0.06 0.17 0.48 -0.51 4.44 4.52 3n05A1 PRO 142 HB2 -0.17 -0.03 -0.10 -0.04 2.28 1.95 3n05A1 PRO 142 HB3 -0.18 0.18 0.13 -0.04 2.02 2.11 3n05A1 PRO 142 HG2 -1.44 -0.01 0.02 -0.04 2.03 0.57 3n05A1 PRO 142 HG3 -0.41 0.08 0.00 -0.04 2.03 1.67 3n05A1 PRO 142 HD2 -0.88 -0.02 0.11 -0.04 3.68 2.85 3n05A1 PRO 142 HD3 -0.52 0.28 0.26 -0.04 3.65 3.63 3n05A1 GLY 143 H 0.07 0.54 -0.10 -0.55 8.43 8.39 3n05A1 GLY 143 HA2 0.08 0.07 0.71 -0.51 4.01 4.36 3n05A1 GLY 143 HA3 0.12 0.01 0.30 -0.51 4.01 3.93 3n05A1 ASP 144 H 0.11 0.18 -0.03 -0.55 8.40 8.12 3n05A1 ASP 144 HA 0.10 0.16 0.77 -0.75 4.63 4.91 3n05A1 ASP 144 HB2 0.14 -0.02 0.13 -0.04 2.71 2.92 3n05A1 ASP 144 HB3 0.11 0.02 0.06 -0.04 2.70 2.85 3n05A1 THR 145 H 0.02 0.39 -0.17 -0.55 8.28 7.96 3n05A1 THR 145 HA 0.01 0.23 0.74 -0.75 4.39 4.62 3n05A1 THR 145 HB 0.10 -0.14 -0.11 -0.04 4.32 4.13 3n05A1 THR 145 HG23 0.06 0.02 -0.19 -0.04 1.22 1.07 3n05A1 MET 146 H -0.03 0.89 0.07 -0.55 8.47 8.85 3n05A1 MET 146 HA -0.10 0.17 0.78 -0.75 4.52 4.62 3n05A1 MET 146 HB2 -0.06 -0.12 -0.20 -0.04 2.15 1.73 3n05A1 MET 146 HB3 -0.05 0.00 -0.12 -0.04 2.03 1.83 3n05A1 MET 146 HG2 -0.05 0.08 -0.25 -0.04 2.63 2.37 3n05A1 MET 146 HG3 -0.07 0.05 -0.28 -0.04 2.56 2.21 3n05A1 MET 146 HE3 -0.09 0.04 -0.11 -0.04 2.10 1.89 3n05A1 PRO 147 HA -0.10 0.18 0.51 -0.51 4.44 4.52 3n05A1 PRO 147 HB2 -0.41 0.03 -0.08 -0.04 2.28 1.78 3n05A1 PRO 147 HB3 -0.23 -0.02 -0.04 -0.04 2.02 1.68 3n05A1 PRO 147 HG2 -0.73 0.02 0.17 -0.04 2.03 1.44 3n05A1 PRO 147 HG3 -1.62 -0.05 -0.05 -0.04 2.03 0.27 3n05A1 PRO 147 HD2 -0.24 0.13 0.18 -0.04 3.68 3.71 3n05A1 PRO 147 HD3 -0.16 0.16 -0.22 -0.04 3.65 3.39 3n05A1 ILE 148 H -0.06 0.74 0.31 -0.55 8.25 8.69 3n05A1 ILE 148 HA -0.08 0.31 0.87 -0.75 4.18 4.52 3n05A1 ILE 148 HB -0.04 -0.02 -0.09 -0.04 1.89 1.70 3n05A1 ILE 148 HG12 -0.04 0.06 -0.25 -0.04 1.49 1.21 3n05A1 ILE 148 HG13 -0.07 0.04 -0.15 -0.04 1.21 0.99 3n05A1 ILE 148 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.57 3n05A1 ILE 148 HD13 -0.06 -0.03 -0.45 -0.04 0.88 0.31 3n05A1 VAL 149 H -0.05 0.59 0.25 -0.55 8.24 8.48 3n05A1 VAL 149 HA -0.03 0.27 1.07 -0.75 4.13 4.69 3n05A1 VAL 149 HB -0.04 0.01 0.12 -0.04 2.12 2.16 3n05A1 VAL 149 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.63 3n05A1 VAL 149 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.66 3n05A1 ARG 150 H -0.02 0.39 0.17 -0.55 8.46 8.44 3n05A1 ARG 150 HA -0.01 0.26 0.63 -0.75 4.34 4.47 3n05A1 ARG 150 HB2 -0.00 -0.09 0.11 -0.04 1.90 1.88 3n05A1 ARG 150 HB3 0.01 0.05 -0.15 -0.04 1.80 1.66 3n05A1 ARG 150 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 3n05A1 ARG 150 HG3 0.00 -0.01 -0.11 -0.04 1.67 1.51 3n05A1 ARG 150 HD2 0.01 -0.02 -0.20 -0.04 3.22 2.97 3n05A1 ARG 150 HD3 -0.00 0.00 -0.32 -0.04 3.22 2.85 3n05A1 LEU 151 H -0.02 0.81 0.25 -0.55 8.37 8.86 3n05A1 LEU 151 HA -0.00 -0.10 0.87 -0.75 4.35 4.36 3n05A1 LEU 151 HB2 -0.10 -0.02 -0.06 -0.04 1.64 1.42 3n05A1 LEU 151 HB3 -0.09 0.06 0.09 -0.04 1.64 1.67 3n05A1 LEU 151 HG -0.48 0.02 -0.24 -0.04 1.64 0.90 3n05A1 LEU 151 HD13 -0.26 0.00 0.06 -0.04 0.93 0.69 3n05A1 LEU 151 HD23 -0.15 -0.00 -0.12 -0.04 0.89 0.58 3n05A1 HIS 152 H 0.26 0.09 0.13 -0.55 8.41 8.35 3n05A1 HIS 152 HA -0.00 0.26 0.27 -0.75 4.63 4.41 3n05A1 HIS 152 HB2 -0.04 0.13 -0.13 -0.04 3.26 3.19 3n05A1 HIS 152 HB3 -0.04 -0.08 0.26 -0.04 3.20 3.30 3n05A1 HIS 152 HD2 -0.26 0.02 0.06 -0.04 6.97 6.74 3n05A1 HIS 152 HE1 0.07 0.04 0.03 -0.04 7.75 7.84 3n05A1 GLY 153 H 0.06 0.34 -0.38 -0.55 8.43 7.91 3n05A1 GLY 153 HA2 0.02 0.13 0.16 -0.51 4.01 3.81 3n05A1 GLY 153 HA3 0.03 0.06 0.45 -0.51 4.01 4.03 3n05A1 VAL 154 H 0.03 0.33 -0.47 -0.55 8.24 7.58 3n05A1 VAL 154 HA 0.00 0.19 0.82 -0.75 4.13 4.38 3n05A1 VAL 154 HB -0.01 0.05 0.00 -0.04 2.12 2.13 3n05A1 VAL 154 HG13 -0.01 0.04 -0.23 -0.04 0.97 0.73 3n05A1 VAL 154 HG23 0.02 0.04 -0.27 -0.04 0.95 0.70 3n05A1 ASP 155 H -0.01 0.24 0.13 -0.55 8.40 8.22 3n05A1 ASP 155 HA -0.02 0.09 0.64 -0.75 4.63 4.59 3n05A1 ASP 155 HB2 -0.01 0.16 0.22 -0.04 2.71 3.04 3n05A1 ASP 155 HB3 -0.02 -0.04 -0.13 -0.04 2.70 2.47 3n05A1 ILE 156 H -0.03 0.50 0.23 -0.55 8.25 8.40 3n05A1 ILE 156 HA -0.03 0.18 1.08 -0.75 4.18 4.66 3n05A1 ILE 156 HB -0.04 -0.04 0.16 -0.04 1.89 1.93 3n05A1 ILE 156 HG12 -0.02 -0.02 -0.16 -0.04 1.49 1.25 3n05A1 ILE 156 HG13 -0.03 0.10 -0.31 -0.04 1.21 0.93 3n05A1 ILE 156 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 3n05A1 ILE 156 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 3n05A1 ALA 157 H -0.04 0.65 0.35 -0.55 8.40 8.81 3n05A1 ALA 157 HA -0.10 0.31 0.84 -0.75 4.34 4.63 3n05A1 ALA 157 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.33 3n05A1 LEU 158 H -0.24 0.46 0.24 -0.55 8.37 8.29 3n05A1 LEU 158 HA -0.11 0.37 1.04 -0.75 4.35 4.90 3n05A1 LEU 158 HB2 -0.84 -0.05 -0.02 -0.04 1.64 0.69 3n05A1 LEU 158 HB3 -0.16 -0.03 -0.02 -0.04 1.64 1.39 3n05A1 LEU 158 HG -0.16 0.09 -0.33 -0.04 1.64 1.20 3n05A1 LEU 158 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.63 3n05A1 LEU 158 HD23 -0.02 0.02 -0.21 -0.04 0.89 0.64 3n05A1 ALA 159 H -0.00 0.56 0.33 -0.55 8.40 8.74 3n05A1 ALA 159 HA 0.09 0.12 0.56 -0.75 4.34 4.36 3n05A1 ALA 159 HB3 0.01 -0.00 -0.15 -0.04 1.41 1.23 3n05A1 ILE 160 H 0.10 0.15 0.13 -0.55 8.25 8.07 3n05A1 ILE 160 HA -0.06 0.31 1.04 -0.75 4.18 4.71 3n05A1 ILE 160 HB -0.05 -0.09 0.15 -0.04 1.89 1.86 3n05A1 ILE 160 HG12 -0.08 0.06 -0.09 -0.04 1.49 1.33 3n05A1 ILE 160 HG13 0.18 -0.06 -0.49 -0.04 1.21 0.81 3n05A1 ILE 160 HG23 -0.20 0.01 -0.04 -0.04 0.93 0.65 3n05A1 ILE 160 HD13 -0.36 -0.01 -0.21 -0.04 0.88 0.27 3n05A1 CYS 161 H -0.20 0.49 0.08 -0.55 8.50 8.33 3n05A1 CYS 161 HA -0.17 0.08 0.29 -0.75 4.58 4.03 3n05A1 CYS 161 HB2 -0.28 -0.01 0.12 -0.04 2.97 2.76 3n05A1 CYS 161 HB3 -0.32 -0.18 0.16 -0.04 2.97 2.58 3n05A1 GLU 162 H -0.40 0.19 0.22 -0.55 8.60 8.06 3n05A1 GLU 162 HA -1.15 0.03 0.20 -0.75 4.29 2.61 3n05A1 GLU 162 HB2 -0.41 0.15 0.20 -0.04 2.09 1.98 3n05A1 GLU 162 HB3 -0.37 0.02 0.08 -0.04 1.99 1.68 3n05A1 GLU 162 HG2 -1.07 0.07 0.06 -0.04 2.34 1.36 3n05A1 GLU 162 HG3 -2.67 -0.03 0.04 -0.04 2.34 -0.36 3n05A1 ASP 163 H -0.08 0.52 -0.22 -0.55 8.40 8.08 3n05A1 ASP 163 HA 0.11 -0.04 0.66 -0.75 4.63 4.61 3n05A1 ASP 163 HB2 0.03 0.04 -0.04 -0.04 2.71 2.70 3n05A1 ASP 163 HB3 0.07 -0.01 0.03 -0.04 2.70 2.76 3n05A1 LEU 164 H 0.07 0.63 -0.09 -0.55 8.37 8.44 3n05A1 LEU 164 HA 0.12 0.07 0.38 -0.75 4.35 4.17 3n05A1 LEU 164 HB2 0.22 0.12 -0.01 -0.04 1.64 1.93 3n05A1 LEU 164 HB3 0.25 0.03 -0.05 -0.04 1.64 1.82 3n05A1 LEU 164 HG 0.11 0.03 -0.09 -0.04 1.64 1.65 3n05A1 LEU 164 HD13 0.06 -0.03 -0.25 -0.04 0.93 0.67 3n05A1 LEU 164 HD23 0.20 0.01 -0.17 -0.04 0.89 0.89 3n05A1 TRP 165 H 0.30 0.26 -0.52 -0.55 7.97 7.46 3n05A1 TRP 165 HA 0.06 0.11 0.59 -0.75 4.62 4.63 3n05A1 TRP 165 HB2 0.18 0.18 0.09 -0.04 3.23 3.64 3n05A1 TRP 165 HB3 0.18 -0.04 0.01 -0.04 3.23 3.34 3n05A1 TRP 165 HD1 0.11 -0.01 -0.39 -0.04 7.22 6.89 3n05A1 TRP 165 HE1 0.14 -0.01 -0.16 -0.04 10.20 10.13 3n05A1 TRP 165 HE3 0.17 0.02 -0.04 -0.04 7.59 7.69 3n05A1 TRP 165 HZ2 0.13 0.01 -0.05 -0.04 7.44 7.49 3n05A1 TRP 165 HZ3 0.09 0.02 -0.11 -0.04 7.13 7.09 3n05A1 TRP 165 HH2 0.11 -0.03 -0.01 -0.04 7.19 7.22 3n05A1 GLN 166 H 0.02 0.27 -0.18 -0.55 8.47 8.02 3n05A1 GLN 166 HA -0.23 0.05 0.45 -0.75 4.36 3.88 3n05A1 GLN 166 HB2 -1.22 0.00 0.08 -0.04 2.15 0.97 3n05A1 GLN 166 HB3 -0.16 -0.02 0.17 -0.04 2.02 1.97 3n05A1 GLN 166 HG2 -0.09 -0.01 -0.58 -0.04 2.40 1.68 3n05A1 GLN 166 HG3 -0.31 0.04 -0.10 -0.04 2.39 1.99 3n05A1 GLN 166 HE21 0.23 0.05 -0.12 -0.04 6.97 7.08 3n05A1 GLN 166 HE22 0.08 0.08 -0.15 -0.04 7.69 7.66 3n05A1 ASP 167 H -0.02 0.19 0.15 -0.55 8.40 8.17 3n05A1 ASP 167 HA 0.01 0.09 0.71 -0.75 4.63 4.68 3n05A1 ASP 167 HB2 0.01 -0.01 0.21 -0.04 2.71 2.88 3n05A1 ASP 167 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 3n05A1 GLY 168 H 0.01 0.15 0.10 -0.55 8.43 8.15 3n05A1 GLY 168 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 3n05A1 GLY 168 HA3 0.03 0.23 0.79 -0.51 4.01 4.55 3n05A1 GLY 169 H 0.02 0.15 -0.06 -0.55 8.43 8.00 3n05A1 GLY 169 HA2 0.10 0.20 0.42 -0.51 4.01 4.22 3n05A1 GLY 169 HA3 0.10 0.01 0.38 -0.51 4.01 3.99 3n05A1 ARG 170 H 0.08 0.17 0.16 -0.55 8.46 8.32 3n05A1 ARG 170 HA -0.03 0.08 0.41 -0.75 4.34 4.05 3n05A1 ARG 170 HB2 0.04 -0.06 0.07 -0.04 1.90 1.90 3n05A1 ARG 170 HB3 -0.03 0.13 0.05 -0.04 1.80 1.91 3n05A1 ARG 170 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.57 3n05A1 ARG 170 HG3 0.08 -0.11 0.14 -0.04 1.67 1.74 3n05A1 ARG 170 HD2 -0.07 0.10 0.14 -0.04 3.22 3.35 3n05A1 ARG 170 HD3 -0.05 0.27 0.19 -0.04 3.22 3.59 3n05A1 VAL 171 H 0.03 0.07 -0.27 -0.55 8.24 7.52 3n05A1 VAL 171 HA 0.01 0.13 0.45 -0.75 4.13 3.97 3n05A1 VAL 171 HB 0.03 -0.00 0.03 -0.04 2.12 2.14 3n05A1 VAL 171 HG13 0.03 0.03 -0.18 -0.04 0.97 0.81 3n05A1 VAL 171 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.87 3n05A1 PRO 172 HA 0.00 0.26 0.63 -0.51 4.44 4.82 3n05A1 PRO 172 HB2 0.00 0.04 -0.07 -0.04 2.28 2.22 3n05A1 PRO 172 HB3 0.01 0.09 0.04 -0.04 2.02 2.12 3n05A1 PRO 172 HG2 0.01 0.24 -0.21 -0.04 2.03 2.03 3n05A1 PRO 172 HG3 0.01 -0.03 -0.05 -0.04 2.03 1.92 3n05A1 PRO 172 HD2 0.02 -0.12 -0.20 -0.04 3.68 3.34 3n05A1 PRO 172 HD3 0.02 0.14 -0.01 -0.04 3.65 3.76 3n05A1 ALA 173 H -0.01 0.31 -0.38 -0.55 8.40 7.78 3n05A1 ALA 173 HA -0.02 -0.04 0.51 -0.75 4.34 4.04 3n05A1 ALA 173 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 3n05A1 ALA 174 H -0.02 0.41 -0.34 -0.55 8.40 7.90 3n05A1 ALA 174 HA -0.03 0.03 0.39 -0.75 4.34 3.97 3n05A1 ALA 174 HB3 -0.02 0.06 0.04 -0.04 1.41 1.45 3n05A1 ARG 175 H -0.01 0.20 -0.37 -0.55 8.46 7.73 3n05A1 ARG 175 HA -0.01 0.17 0.46 -0.75 4.34 4.21 3n05A1 ARG 175 HB2 -0.00 0.03 0.23 -0.04 1.90 2.12 3n05A1 ARG 175 HB3 -0.00 0.01 0.17 -0.04 1.80 1.93 3n05A1 ARG 175 HG2 -0.00 -0.09 -0.03 -0.04 1.67 1.50 3n05A1 ARG 175 HG3 -0.00 0.27 0.02 -0.04 1.67 1.92 3n05A1 ARG 175 HD2 0.00 0.11 0.10 -0.04 3.22 3.39 3n05A1 ARG 175 HD3 0.00 -0.13 0.00 -0.04 3.22 3.05 3n05A1 SER 176 H -0.01 0.35 -0.08 -0.55 8.46 8.17 3n05A1 SER 176 HA -0.01 0.08 0.39 -0.75 4.49 4.19 3n05A1 SER 176 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 3n05A1 SER 176 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.97 3n05A1 ALA 177 H -0.02 0.21 -0.56 -0.55 8.40 7.49 3n05A1 ALA 177 HA -0.01 0.11 0.65 -0.75 4.34 4.33 3n05A1 ALA 177 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.31 3n05A1 GLY 178 H -0.01 0.30 -0.43 -0.55 8.43 7.74 3n05A1 GLY 178 HA2 -0.01 0.12 0.33 -0.51 4.01 3.95 3n05A1 GLY 178 HA3 -0.01 -0.04 0.40 -0.51 4.01 3.85 3n05A1 ALA 179 H -0.01 0.40 0.08 -0.55 8.40 8.31 3n05A1 ALA 179 HA -0.02 0.02 0.44 -0.75 4.34 4.03 3n05A1 ALA 179 HB3 -0.02 -0.03 -0.11 -0.04 1.41 1.21 3n05A1 GLY 180 H -0.01 0.56 0.34 -0.55 8.43 8.77 3n05A1 GLY 180 HA2 -0.00 0.18 0.89 -0.51 4.01 4.57 3n05A1 GLY 180 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 3n05A1 LEU 181 H -0.01 0.26 0.28 -0.55 8.37 8.36 3n05A1 LEU 181 HA -0.00 0.24 0.67 -0.75 4.35 4.50 3n05A1 LEU 181 HB2 -0.00 0.06 -0.14 -0.04 1.64 1.52 3n05A1 LEU 181 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 3n05A1 LEU 181 HG -0.01 -0.05 -0.44 -0.04 1.64 1.10 3n05A1 LEU 181 HD13 0.01 0.03 -0.18 -0.04 0.93 0.74 3n05A1 LEU 181 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.65 3n05A1 LEU 182 H 0.00 0.86 0.24 -0.55 8.37 8.92 3n05A1 LEU 182 HA -0.02 0.19 0.96 -0.75 4.35 4.72 3n05A1 LEU 182 HB2 -0.00 0.05 -0.10 -0.04 1.64 1.54 3n05A1 LEU 182 HB3 0.02 -0.01 0.13 -0.04 1.64 1.73 3n05A1 LEU 182 HG 0.02 -0.08 -0.31 -0.04 1.64 1.22 3n05A1 LEU 182 HD13 -0.02 0.02 -0.31 -0.04 0.93 0.58 3n05A1 LEU 182 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.71 3n05A1 LEU 183 H -0.03 0.97 0.25 -0.55 8.37 9.02 3n05A1 LEU 183 HA -0.01 0.19 1.01 -0.75 4.35 4.79 3n05A1 LEU 183 HB2 -0.02 -0.01 -0.13 -0.04 1.64 1.44 3n05A1 LEU 183 HB3 -0.02 0.05 0.07 -0.04 1.64 1.70 3n05A1 LEU 183 HG -0.01 -0.07 -0.26 -0.04 1.64 1.26 3n05A1 LEU 183 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 3n05A1 LEU 183 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.66 3n05A1 SER 184 H -0.02 0.94 0.33 -0.55 8.46 9.16 3n05A1 SER 184 HA -0.03 0.19 0.93 -0.75 4.49 4.82 3n05A1 SER 184 HB2 -0.01 -0.03 -0.19 -0.04 3.95 3.67 3n05A1 SER 184 HB3 -0.02 0.14 0.04 -0.04 3.93 4.05 3n05A1 VAL 185 H -0.06 0.56 0.35 -0.55 8.24 8.54 3n05A1 VAL 185 HA -0.19 0.31 1.03 -0.75 4.13 4.53 3n05A1 VAL 185 HB -0.11 -0.15 -0.04 -0.04 2.12 1.79 3n05A1 VAL 185 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.72 3n05A1 VAL 185 HG23 -0.03 0.01 0.01 -0.04 0.95 0.91 3n05A1 ASN 186 H -0.24 0.58 0.44 -0.55 8.53 8.77 3n05A1 ASN 186 HA -0.29 0.07 1.05 -0.75 4.76 4.83 3n05A1 ASN 186 HB2 -0.33 0.08 -0.09 -0.04 2.88 2.50 3n05A1 ASN 186 HB3 -0.18 -0.02 -0.08 -0.04 2.79 2.46 3n05A1 ASN 186 HD21 -1.03 0.03 -0.36 -0.04 7.03 5.63 3n05A1 ASN 186 HD22 -0.74 0.33 -0.21 -0.04 7.74 7.08 3n05A1 ALA 187 H -0.33 0.21 0.07 -0.55 8.40 7.80 3n05A1 ALA 187 HA -0.35 0.08 0.59 -0.75 4.34 3.90 3n05A1 ALA 187 HB3 -0.90 0.06 0.02 -0.04 1.41 0.55 3n05A1 SER 188 H 0.18 0.22 -0.07 -0.55 8.46 8.24 3n05A1 SER 188 HA 0.36 0.21 0.83 -0.75 4.49 5.14 3n05A1 SER 188 HB2 0.29 -0.10 -0.13 -0.04 3.95 3.97 3n05A1 SER 188 HB3 0.28 0.03 0.05 -0.04 3.93 4.25 3n05A1 PRO 189 HA -0.12 0.12 0.35 -0.51 4.44 4.27 3n05A1 PRO 189 HB2 0.02 0.15 -0.00 -0.04 2.28 2.41 3n05A1 PRO 189 HB3 0.02 -0.03 0.06 -0.04 2.02 2.02 3n05A1 PRO 189 HG2 0.17 0.03 0.06 -0.04 2.03 2.25 3n05A1 PRO 189 HG3 0.20 -0.03 0.07 -0.04 2.03 2.23 3n05A1 PRO 189 HD2 0.45 0.04 0.24 -0.04 3.68 4.36 3n05A1 PRO 189 HD3 0.80 0.21 0.17 -0.04 3.65 4.78 3n05A1 TYR 190 H 0.13 0.99 0.49 -0.55 8.29 9.34 3n05A1 TYR 190 HA 0.05 0.00 0.47 -0.75 4.56 4.33 3n05A1 TYR 190 HB2 0.11 -0.08 0.03 -0.04 3.06 3.07 3n05A1 TYR 190 HB3 0.11 0.06 0.11 -0.04 2.98 3.22 3n05A1 TYR 190 HD2 0.07 0.04 -0.06 -0.04 7.15 7.16 3n05A1 TYR 190 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.79 3n05A1 GLU 191 H -0.59 0.19 0.02 -0.55 8.60 7.67 3n05A1 GLU 191 HA -0.40 0.10 0.37 -0.75 4.29 3.61 3n05A1 GLU 191 HB2 -0.11 0.14 -0.37 -0.04 2.09 1.71 3n05A1 GLU 191 HB3 -0.16 -0.06 0.02 -0.04 1.99 1.75 3n05A1 GLU 191 HG2 -0.15 0.08 -0.16 -0.04 2.34 2.07 3n05A1 GLU 191 HG3 -0.14 -0.05 -0.20 -0.04 2.34 1.91 3n05A1 ARG 192 H -0.50 0.60 0.19 -0.55 8.46 8.20 3n05A1 ARG 192 HA -0.17 0.01 0.56 -0.75 4.34 3.98 3n05A1 ARG 192 HB2 0.05 -0.03 0.13 -0.04 1.90 2.00 3n05A1 ARG 192 HB3 -0.10 0.18 0.24 -0.04 1.80 2.09 3n05A1 ARG 192 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.55 3n05A1 ARG 192 HG3 -0.02 0.00 -0.41 -0.04 1.67 1.19 3n05A1 ARG 192 HD2 0.06 0.00 0.01 -0.04 3.22 3.25 3n05A1 ARG 192 HD3 0.02 -0.06 -0.06 -0.04 3.22 3.07 3n05A1 ASP 193 H -0.02 0.31 0.22 -0.55 8.40 8.37 3n05A1 ASP 193 HA -0.04 0.01 0.60 -0.75 4.63 4.44 3n05A1 ASP 193 HB2 -0.09 0.14 -0.29 -0.04 2.71 2.42 3n05A1 ASP 193 HB3 -0.05 0.08 0.05 -0.04 2.70 2.74 3n05A1 LYS 194 H -0.01 0.12 0.16 -0.55 8.42 8.13 3n05A1 LYS 194 HA 0.01 0.11 0.59 -0.75 4.32 4.27 3n05A1 LYS 194 HB2 0.00 0.03 0.09 -0.04 1.87 1.96 3n05A1 LYS 194 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 3n05A1 LYS 194 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.49 3n05A1 LYS 194 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 3n05A1 LYS 194 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 3n05A1 LYS 194 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3n05A1 LYS 194 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 3n05A1 LYS 194 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 3n05A1 ASP 195 H -0.02 -0.02 -0.07 -0.55 8.40 7.74 3n05A1 ASP 195 HA -0.01 0.11 0.58 -0.75 4.63 4.56 3n05A1 ASP 195 HB2 -0.04 -0.03 0.00 -0.04 2.71 2.61 3n05A1 ASP 195 HB3 -0.03 0.02 -0.15 -0.04 2.70 2.49 3n05A1 ASP 196 H -0.01 0.20 0.06 -0.55 8.40 8.10 3n05A1 ASP 196 HA -0.00 0.19 0.75 -0.75 4.63 4.81 3n05A1 ASP 196 HB2 0.01 0.11 0.10 -0.04 2.71 2.90 3n05A1 ASP 196 HB3 -0.00 0.00 0.24 -0.04 2.70 2.90 3n05A1 THR 197 H -0.03 0.40 -0.13 -0.55 8.28 7.96 3n05A1 THR 197 HA -0.06 0.08 0.25 -0.75 4.39 3.91 3n05A1 THR 197 HB -0.08 0.04 -0.04 -0.04 4.32 4.20 3n05A1 THR 197 HG23 -0.07 0.03 -0.09 -0.04 1.22 1.05 3n05A1 ARG 198 H -0.05 0.09 -0.18 -0.55 8.46 7.77 3n05A1 ARG 198 HA -0.13 0.11 0.40 -0.75 4.34 3.96 3n05A1 ARG 198 HB2 -0.08 0.03 0.04 -0.04 1.90 1.85 3n05A1 ARG 198 HB3 -0.07 -0.06 0.06 -0.04 1.80 1.68 3n05A1 ARG 198 HG2 -0.15 0.19 -0.03 -0.04 1.67 1.65 3n05A1 ARG 198 HG3 -0.21 -0.01 -0.22 -0.04 1.67 1.19 3n05A1 ARG 198 HD2 -0.86 0.06 -0.06 -0.04 3.22 2.32 3n05A1 ARG 198 HD3 -0.56 -0.09 0.01 -0.04 3.22 2.53 3n05A1 LEU 199 H -0.05 0.07 -0.19 -0.55 8.37 7.66 3n05A1 LEU 199 HA -0.05 0.10 0.38 -0.75 4.35 4.03 3n05A1 LEU 199 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 3n05A1 LEU 199 HB3 -0.01 0.03 0.10 -0.04 1.64 1.73 3n05A1 LEU 199 HG 0.00 0.02 -0.21 -0.04 1.64 1.41 3n05A1 LEU 199 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 3n05A1 LEU 199 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 3n05A1 GLU 200 H -0.04 0.35 -0.20 -0.55 8.60 8.17 3n05A1 GLU 200 HA -0.02 0.08 0.40 -0.75 4.29 4.00 3n05A1 GLU 200 HB2 -0.03 0.01 0.05 -0.04 2.09 2.08 3n05A1 GLU 200 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.98 3n05A1 GLU 200 HG2 -0.04 -0.07 -0.06 -0.04 2.34 2.12 3n05A1 GLU 200 HG3 -0.05 0.04 0.10 -0.04 2.34 2.38 3n05A1 LEU 201 H -0.05 0.39 -0.29 -0.55 8.37 7.88 3n05A1 LEU 201 HA -0.01 0.06 0.52 -0.75 4.35 4.16 3n05A1 LEU 201 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.62 3n05A1 LEU 201 HB3 -0.05 0.12 0.14 -0.04 1.64 1.82 3n05A1 LEU 201 HG 0.10 0.00 -0.41 -0.04 1.64 1.29 3n05A1 LEU 201 HD13 0.11 0.00 -0.10 -0.04 0.93 0.90 3n05A1 LEU 201 HD23 0.23 -0.02 -0.13 -0.04 0.89 0.92 3n05A1 VAL 202 H -0.05 0.44 -0.11 -0.55 8.24 7.96 3n05A1 VAL 202 HA 0.05 0.04 0.30 -0.75 4.13 3.76 3n05A1 VAL 202 HB -0.04 0.04 0.02 -0.04 2.12 2.10 3n05A1 VAL 202 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.83 3n05A1 VAL 202 HG23 -0.16 0.04 -0.04 -0.04 0.95 0.75 3n05A1 ARG 203 H -0.01 0.60 -0.13 -0.55 8.46 8.37 3n05A1 ARG 203 HA 0.01 0.02 0.39 -0.75 4.34 4.00 3n05A1 ARG 203 HB2 -0.00 0.17 0.14 -0.04 1.90 2.16 3n05A1 ARG 203 HB3 -0.00 -0.03 0.11 -0.04 1.80 1.84 3n05A1 ARG 203 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.57 3n05A1 ARG 203 HG3 0.00 0.26 0.15 -0.04 1.67 2.05 3n05A1 ARG 203 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 3n05A1 ARG 203 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 3n05A1 LYS 204 H 0.00 0.44 -0.19 -0.55 8.42 8.11 3n05A1 LYS 204 HA 0.00 0.00 0.31 -0.75 4.32 3.88 3n05A1 LYS 204 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 3n05A1 LYS 204 HB3 0.01 0.16 0.18 -0.04 1.79 2.10 3n05A1 LYS 204 HG2 0.01 0.02 -0.19 -0.04 1.46 1.27 3n05A1 LYS 204 HG3 0.01 -0.05 -0.05 -0.04 1.46 1.32 3n05A1 LYS 204 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 3n05A1 LYS 204 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 3n05A1 LYS 204 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 3n05A1 LYS 204 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 3n05A1 ARG 205 H 0.03 0.46 -0.27 -0.55 8.46 8.13 3n05A1 ARG 205 HA 0.03 -0.00 0.33 -0.75 4.34 3.94 3n05A1 ARG 205 HB2 0.07 0.18 0.08 -0.04 1.90 2.19 3n05A1 ARG 205 HB3 0.06 -0.05 -0.06 -0.04 1.80 1.71 3n05A1 ARG 205 HG2 0.10 0.01 0.01 -0.04 1.67 1.75 3n05A1 ARG 205 HG3 0.06 -0.11 -0.00 -0.04 1.67 1.57 3n05A1 ARG 205 HD2 0.04 -0.13 -0.21 -0.04 3.22 2.88 3n05A1 ARG 205 HD3 0.06 0.09 0.01 -0.04 3.22 3.34 3n05A1 ALA 206 H 0.03 0.53 -0.28 -0.55 8.40 8.13 3n05A1 ALA 206 HA 0.02 0.04 0.53 -0.75 4.34 4.18 3n05A1 ALA 206 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 3n05A1 GLN 207 H 0.01 0.43 -0.05 -0.55 8.47 8.32 3n05A1 GLN 207 HA 0.01 0.27 0.55 -0.75 4.36 4.43 3n05A1 GLN 207 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 3n05A1 GLN 207 HB3 0.00 -0.06 0.03 -0.04 2.02 1.96 3n05A1 GLN 207 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.25 3n05A1 GLN 207 HG3 0.01 0.06 -0.06 -0.04 2.39 2.36 3n05A1 GLN 207 HE21 0.00 -0.10 -0.09 -0.04 6.97 6.74 3n05A1 GLN 207 HE22 0.00 0.14 -0.17 -0.04 7.69 7.62 3n05A1 GLU 208 H 0.01 0.42 -0.18 -0.55 8.60 8.31 3n05A1 GLU 208 HA 0.01 0.02 0.41 -0.75 4.29 3.98 3n05A1 GLU 208 HB2 0.01 0.15 0.08 -0.04 2.09 2.29 3n05A1 GLU 208 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 3n05A1 GLU 208 HG2 0.01 -0.06 -0.19 -0.04 2.34 2.06 3n05A1 GLU 208 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 3n05A1 ALA 209 H 0.01 0.39 -0.34 -0.55 8.40 7.92 3n05A1 ALA 209 HA 0.01 0.06 0.55 -0.75 4.34 4.20 3n05A1 ALA 209 HB3 0.01 -0.03 0.02 -0.04 1.41 1.37 3n05A1 GLY 210 H 0.01 0.25 -0.38 -0.55 8.43 7.76 3n05A1 GLY 210 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 3n05A1 GLY 210 HA3 0.00 0.01 0.41 -0.51 4.01 3.92 3n05A1 CYS 211 H 0.01 0.42 -0.04 -0.55 8.50 8.34 3n05A1 CYS 211 HA 0.00 0.06 0.65 -0.75 4.58 4.55 3n05A1 CYS 211 HB2 0.00 0.09 -0.25 -0.04 2.97 2.77 3n05A1 CYS 211 HB3 -0.00 0.28 -0.40 -0.04 2.97 2.80 3n05A1 THR 212 H 0.01 0.29 0.18 -0.55 8.28 8.21 3n05A1 THR 212 HA 0.02 0.01 0.61 -0.75 4.39 4.27 3n05A1 THR 212 HB 0.01 0.03 0.11 -0.04 4.32 4.44 3n05A1 THR 212 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.01 3n05A1 THR 213 H 0.03 0.75 0.35 -0.55 8.28 8.86 3n05A1 THR 213 HA 0.03 0.19 1.05 -0.75 4.39 4.91 3n05A1 THR 213 HB 0.05 -0.02 0.10 -0.04 4.32 4.40 3n05A1 THR 213 HG23 0.08 -0.03 -0.23 -0.04 1.22 0.99 3n05A1 ALA 214 H 0.03 0.92 0.33 -0.55 8.40 9.13 3n05A1 ALA 214 HA 0.06 0.14 1.06 -0.75 4.34 4.84 3n05A1 ALA 214 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 3n05A1 TYR 215 H 0.14 0.85 0.31 -0.55 8.29 9.04 3n05A1 TYR 215 HA -0.00 0.18 0.89 -0.75 4.56 4.88 3n05A1 TYR 215 HB2 0.02 0.00 -0.10 -0.04 3.06 2.94 3n05A1 TYR 215 HB3 0.01 -0.01 0.22 -0.04 2.98 3.16 3n05A1 TYR 215 HD2 0.02 -0.02 -0.23 -0.04 7.15 6.88 3n05A1 TYR 215 HE2 0.08 -0.00 -0.18 -0.04 6.85 6.70 3n05A1 LEU 216 H -0.14 0.74 0.24 -0.55 8.37 8.66 3n05A1 LEU 216 HA -0.01 0.11 0.89 -0.75 4.35 4.59 3n05A1 LEU 216 HB2 -0.08 0.02 -0.14 -0.04 1.64 1.40 3n05A1 LEU 216 HB3 -0.11 -0.00 -0.00 -0.04 1.64 1.48 3n05A1 LEU 216 HG -0.14 -0.04 -0.54 -0.04 1.64 0.89 3n05A1 LEU 216 HD13 -0.14 -0.02 -0.38 -0.04 0.93 0.36 3n05A1 LEU 216 HD23 -0.18 0.04 -0.39 -0.04 0.89 0.32 3n05A1 ALA 217 H -0.01 0.19 0.09 -0.55 8.40 8.12 3n05A1 ALA 217 HA -0.11 0.12 1.02 -0.75 4.34 4.61 3n05A1 ALA 217 HB3 0.16 0.01 -0.13 -0.04 1.41 1.41 3n05A1 MET 218 H -0.16 0.40 0.31 -0.55 8.47 8.47 3n05A1 MET 218 HA -0.13 0.15 0.61 -0.75 4.52 4.39 3n05A1 MET 218 HB2 -0.31 0.05 0.22 -0.04 2.15 2.07 3n05A1 MET 218 HB3 -0.44 -0.20 0.13 -0.04 2.03 1.48 3n05A1 MET 218 HG2 -0.53 -0.04 -0.16 -0.04 2.63 1.85 3n05A1 MET 218 HG3 -0.15 0.21 0.20 -0.04 2.56 2.78 3n05A1 MET 218 HE3 -0.12 -0.00 -0.04 -0.04 2.10 1.90 3n05A1 ILE 219 H -0.04 0.68 0.26 -0.55 8.25 8.60 3n05A1 ILE 219 HA 0.13 0.10 0.45 -0.75 4.18 4.11 3n05A1 ILE 219 HB -0.01 -0.01 -0.21 -0.04 1.89 1.62 3n05A1 ILE 219 HG12 0.09 0.12 -0.04 -0.04 1.49 1.62 3n05A1 ILE 219 HG13 0.03 -0.07 -0.24 -0.04 1.21 0.88 3n05A1 ILE 219 HG23 -0.02 0.02 -0.42 -0.04 0.93 0.46 3n05A1 ILE 219 HD13 0.11 0.00 -0.47 -0.04 0.88 0.48 3n05A1 GLY 220 H 0.22 0.48 0.18 -0.55 8.43 8.76 3n05A1 GLY 220 HA2 0.16 0.04 0.26 -0.51 4.01 3.97 3n05A1 GLY 220 HA3 0.17 0.24 0.82 -0.51 4.01 4.74 3n05A1 GLY 221 H 0.15 0.23 0.15 -0.55 8.43 8.41 3n05A1 GLY 221 HA2 0.12 0.11 1.01 -0.51 4.01 4.74 3n05A1 GLY 221 HA3 0.12 0.09 0.27 -0.51 4.01 3.97 3n05A1 GLN 222 H 0.12 0.37 -0.00 -0.55 8.47 8.42 3n05A1 GLN 222 HA 0.16 0.14 0.74 -0.75 4.36 4.64 3n05A1 GLN 222 HB2 0.28 0.05 -0.05 -0.04 2.15 2.39 3n05A1 GLN 222 HB3 0.34 -0.06 0.15 -0.04 2.02 2.41 3n05A1 GLN 222 HG2 0.17 0.04 -0.25 -0.04 2.40 2.32 3n05A1 GLN 222 HG3 0.16 -0.10 -0.18 -0.04 2.39 2.22 3n05A1 GLN 222 HE21 0.06 0.03 -0.04 -0.04 6.97 6.98 3n05A1 GLN 222 HE22 0.08 -0.01 -0.11 -0.04 7.69 7.61 3n05A1 ASP 223 H 0.19 0.19 -0.01 -0.55 8.40 8.22 3n05A1 ASP 223 HA 0.34 0.09 0.28 -0.75 4.63 4.59 3n05A1 ASP 223 HB2 0.14 0.10 -0.09 -0.04 2.71 2.81 3n05A1 ASP 223 HB3 0.15 -0.16 0.26 -0.04 2.70 2.91 3n05A1 GLU 224 H 0.11 0.07 0.22 -0.55 8.60 8.46 3n05A1 GLU 224 HA 0.08 0.14 0.53 -0.75 4.29 4.30 3n05A1 GLU 224 HB2 0.04 -0.05 0.17 -0.04 2.09 2.21 3n05A1 GLU 224 HB3 0.00 -0.06 0.11 -0.04 1.99 2.00 3n05A1 GLU 224 HG2 -0.05 0.05 0.17 -0.04 2.34 2.47 3n05A1 GLU 224 HG3 0.03 -0.02 0.09 -0.04 2.34 2.41 3n05A1 LEU 225 H 0.06 0.24 -0.01 -0.55 8.37 8.12 3n05A1 LEU 225 HA -0.04 0.11 0.80 -0.75 4.35 4.47 3n05A1 LEU 225 HB2 -0.11 0.06 0.04 -0.04 1.64 1.59 3n05A1 LEU 225 HB3 -0.28 -0.04 0.07 -0.04 1.64 1.36 3n05A1 LEU 225 HG 0.06 -0.02 0.09 -0.04 1.64 1.73 3n05A1 LEU 225 HD13 0.24 -0.00 0.00 -0.04 0.93 1.13 3n05A1 LEU 225 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 3n05A1 VAL 226 H -0.11 0.23 0.23 -0.55 8.24 8.03 3n05A1 VAL 226 HA -0.04 0.22 0.67 -0.75 4.13 4.22 3n05A1 VAL 226 HB 0.15 -0.04 0.03 -0.04 2.12 2.22 3n05A1 VAL 226 HG13 0.23 -0.03 -0.27 -0.04 0.97 0.85 3n05A1 VAL 226 HG23 0.06 0.05 -0.22 -0.04 0.95 0.80 3n05A1 PHE 227 H 0.17 1.08 0.21 -0.55 8.34 9.25 3n05A1 PHE 227 HA 0.14 0.14 0.86 -0.75 4.62 5.00 3n05A1 PHE 227 HB2 0.07 -0.03 -0.31 -0.04 3.15 2.85 3n05A1 PHE 227 HB3 0.05 0.09 -0.26 -0.04 3.06 2.91 3n05A1 PHE 227 HD2 0.13 0.09 -0.57 -0.04 7.28 6.88 3n05A1 PHE 227 HE2 0.25 0.12 -0.28 -0.04 7.38 7.42 3n05A1 PHE 227 HZ 0.34 -0.03 -0.34 -0.04 7.32 7.25 3n05A1 ASP 228 H 0.12 0.31 0.14 -0.55 8.40 8.41 3n05A1 ASP 228 HA -0.82 0.07 0.29 -0.75 4.63 3.42 3n05A1 ASP 228 HB2 -0.79 -0.05 0.04 -0.04 2.71 1.87 3n05A1 ASP 228 HB3 -0.11 -0.04 0.04 -0.04 2.70 2.55 3n05A1 GLY 229 H 0.03 0.24 -0.20 -0.55 8.43 7.95 3n05A1 GLY 229 HA2 -0.02 0.23 0.10 -0.51 4.01 3.81 3n05A1 GLY 229 HA3 -0.08 0.11 0.74 -0.51 4.01 4.27 3n05A1 ASP 230 H -0.09 0.55 0.10 -0.55 8.40 8.41 3n05A1 ASP 230 HA -0.08 0.25 0.03 -0.75 4.63 4.07 3n05A1 ASP 230 HB2 -0.13 -0.05 -0.28 -0.04 2.71 2.21 3n05A1 ASP 230 HB3 -0.06 0.06 -0.10 -0.04 2.70 2.56 3n05A1 SER 231 H -0.02 0.06 -0.17 -0.55 8.46 7.77 3n05A1 SER 231 HA 0.12 0.12 0.51 -0.75 4.49 4.49 3n05A1 SER 231 HB2 -0.02 -0.05 0.04 -0.04 3.95 3.88 3n05A1 SER 231 HB3 0.02 0.13 0.09 -0.04 3.93 4.13 3n05A1 ILE 232 H 0.10 0.42 0.35 -0.55 8.25 8.57 3n05A1 ILE 232 HA -0.01 0.21 0.99 -0.75 4.18 4.61 3n05A1 ILE 232 HB -0.00 -0.05 -0.18 -0.04 1.89 1.61 3n05A1 ILE 232 HG12 -0.09 0.14 -0.20 -0.04 1.49 1.30 3n05A1 ILE 232 HG13 -0.12 -0.03 0.04 -0.04 1.21 1.06 3n05A1 ILE 232 HG23 -0.01 0.03 0.07 -0.04 0.93 0.98 3n05A1 ILE 232 HD13 -0.13 -0.05 -0.20 -0.04 0.88 0.46 3n05A1 VAL 233 H 0.02 0.70 0.32 -0.55 8.24 8.73 3n05A1 VAL 233 HA 0.04 0.25 0.88 -0.75 4.13 4.54 3n05A1 VAL 233 HB 0.03 -0.17 0.14 -0.04 2.12 2.08 3n05A1 VAL 233 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 3n05A1 VAL 233 HG23 0.02 0.00 -0.16 -0.04 0.95 0.78 3n05A1 VAL 234 H 0.04 0.73 0.28 -0.55 8.24 8.74 3n05A1 VAL 234 HA 0.03 0.09 0.87 -0.75 4.13 4.37 3n05A1 VAL 234 HB 0.03 0.01 -0.09 -0.04 2.12 2.03 3n05A1 VAL 234 HG13 0.02 -0.01 -0.31 -0.04 0.97 0.63 3n05A1 VAL 234 HG23 0.02 -0.01 -0.27 -0.04 0.95 0.65 3n05A1 ASP 235 H 0.02 0.63 0.23 -0.55 8.40 8.73 3n05A1 ASP 235 HA 0.02 0.13 0.59 -0.75 4.63 4.61 3n05A1 ASP 235 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 3n05A1 ASP 235 HB3 0.02 0.07 0.07 -0.04 2.70 2.82 3n05A1 ARG 236 H 0.01 0.16 0.02 -0.55 8.46 8.10 3n05A1 ARG 236 HA 0.01 0.25 0.03 -0.75 4.34 3.87 3n05A1 ARG 236 HB2 0.01 0.10 -0.08 -0.04 1.90 1.89 3n05A1 ARG 236 HB3 0.01 -0.08 0.07 -0.04 1.80 1.75 3n05A1 ARG 236 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.52 3n05A1 ARG 236 HG3 0.00 -0.01 -0.49 -0.04 1.67 1.14 3n05A1 ARG 236 HD2 0.00 -0.01 -0.26 -0.04 3.22 2.91 3n05A1 ARG 236 HD3 0.00 0.09 -0.04 -0.04 3.22 3.23 3n05A1 ASP 237 H 0.01 -0.04 -0.40 -0.55 8.40 7.42 3n05A1 ASP 237 HA 0.00 0.26 0.72 -0.75 4.63 4.86 3n05A1 ASP 237 HB2 0.00 -0.07 -0.01 -0.04 2.71 2.59 3n05A1 ASP 237 HB3 0.00 0.01 0.10 -0.04 2.70 2.78 3n05A1 GLY 238 H 0.01 0.61 -0.22 -0.55 8.43 8.28 3n05A1 GLY 238 HA2 0.01 0.09 0.24 -0.51 4.01 3.84 3n05A1 GLY 238 HA3 0.01 0.11 0.46 -0.51 4.01 4.08 3n05A1 GLU 239 H 0.01 -0.03 -0.14 -0.55 8.60 7.90 3n05A1 GLU 239 HA 0.01 0.16 0.68 -0.75 4.29 4.39 3n05A1 GLU 239 HB2 0.01 0.00 -0.05 -0.04 2.09 2.01 3n05A1 GLU 239 HB3 0.01 0.00 -0.10 -0.04 1.99 1.87 3n05A1 GLU 239 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 3n05A1 GLU 239 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 3n05A1 VAL 240 H 0.02 0.14 0.14 -0.55 8.24 7.99 3n05A1 VAL 240 HA 0.05 0.12 0.55 -0.75 4.13 4.10 3n05A1 VAL 240 HB 0.10 -0.01 0.10 -0.04 2.12 2.27 3n05A1 VAL 240 HG13 0.22 0.00 -0.18 -0.04 0.97 0.98 3n05A1 VAL 240 HG23 0.08 -0.01 0.05 -0.04 0.95 1.03 3n05A1 VAL 241 H 0.05 0.36 0.28 -0.55 8.24 8.37 3n05A1 VAL 241 HA 0.04 0.08 0.63 -0.75 4.13 4.13 3n05A1 VAL 241 HB 0.04 -0.07 0.00 -0.04 2.12 2.05 3n05A1 VAL 241 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 3n05A1 VAL 241 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.85 3n05A1 ALA 242 H 0.05 0.25 0.25 -0.55 8.40 8.41 3n05A1 ALA 242 HA 0.09 0.13 0.48 -0.75 4.34 4.29 3n05A1 ALA 242 HB3 0.03 0.09 -0.04 -0.04 1.41 1.45 3n05A1 ARG 243 H -0.04 0.64 0.23 -0.55 8.46 8.74 3n05A1 ARG 243 HA -0.08 0.20 0.84 -0.75 4.34 4.54 3n05A1 ARG 243 HB2 -0.14 0.02 -0.05 -0.04 1.90 1.70 3n05A1 ARG 243 HB3 -0.61 -0.12 -0.00 -0.04 1.80 1.02 3n05A1 ARG 243 HG2 -0.83 -0.06 -0.10 -0.04 1.67 0.65 3n05A1 ARG 243 HG3 -0.32 0.25 -0.33 -0.04 1.67 1.23 3n05A1 ARG 243 HD2 -0.15 0.00 -0.10 -0.04 3.22 2.93 3n05A1 ARG 243 HD3 -0.12 0.07 -0.05 -0.04 3.22 3.07 3n05A1 ALA 244 H -0.08 0.80 0.19 -0.55 8.40 8.76 3n05A1 ALA 244 HA -0.05 0.13 0.52 -0.75 4.34 4.18 3n05A1 ALA 244 HB3 -0.04 -0.04 0.06 -0.04 1.41 1.35 3n05A1 PRO 245 HA -0.05 0.11 0.50 -0.51 4.44 4.49 3n05A1 PRO 245 HB2 0.03 0.17 -0.08 -0.04 2.28 2.36 3n05A1 PRO 245 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 3n05A1 PRO 245 HG2 0.02 0.09 -0.05 -0.04 2.03 2.05 3n05A1 PRO 245 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 3n05A1 PRO 245 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 3n05A1 PRO 245 HD3 -0.01 0.12 0.15 -0.04 3.65 3.87 3n05A1 GLN 246 H -0.02 0.12 0.16 -0.55 8.47 8.18 3n05A1 GLN 246 HA -0.25 0.18 0.80 -0.75 4.36 4.34 3n05A1 GLN 246 HB2 0.06 -0.04 0.13 -0.04 2.15 2.26 3n05A1 GLN 246 HB3 -0.39 0.01 0.08 -0.04 2.02 1.67 3n05A1 GLN 246 HG2 -0.12 0.00 0.01 -0.04 2.40 2.25 3n05A1 GLN 246 HG3 -0.08 0.04 0.04 -0.04 2.39 2.35 3n05A1 GLN 246 HE21 0.07 -0.00 0.05 -0.04 6.97 7.05 3n05A1 GLN 246 HE22 0.07 0.02 0.01 -0.04 7.69 7.76 3n05A1 PHE 247 H -0.33 0.91 0.33 -0.55 8.34 8.70 3n05A1 PHE 247 HA 0.01 0.01 0.25 -0.75 4.62 4.13 3n05A1 PHE 247 HB2 -0.03 0.13 -0.26 -0.04 3.15 2.96 3n05A1 PHE 247 HB3 -0.02 0.00 0.08 -0.04 3.06 3.07 3n05A1 PHE 247 HD2 -0.08 0.04 -0.16 -0.04 7.28 7.04 3n05A1 PHE 247 HE2 -0.30 -0.05 -0.11 -0.04 7.38 6.88 3n05A1 PHE 247 HZ -1.72 -0.06 -0.07 -0.04 7.32 5.43 3n05A1 SER 248 H 0.04 0.27 -0.22 -0.55 8.46 8.00 3n05A1 SER 248 HA 0.10 0.10 0.68 -0.75 4.49 4.61 3n05A1 SER 248 HB2 0.06 -0.07 -0.14 -0.04 3.95 3.77 3n05A1 SER 248 HB3 0.08 0.14 -0.01 -0.04 3.93 4.10 3n05A1 GLU 249 H 0.10 0.10 0.10 -0.55 8.60 8.35 3n05A1 GLU 249 HA -0.02 0.27 0.70 -0.75 4.29 4.49 3n05A1 GLU 249 HB2 0.14 -0.04 0.14 -0.04 2.09 2.29 3n05A1 GLU 249 HB3 0.28 -0.00 0.01 -0.04 1.99 2.24 3n05A1 GLU 249 HG2 0.06 -0.00 0.06 -0.04 2.34 2.42 3n05A1 GLU 249 HG3 -0.09 0.10 0.23 -0.04 2.34 2.54 3n05A1 GLY 250 H -0.13 0.55 0.32 -0.55 8.43 8.63 3n05A1 GLY 250 HA2 0.31 0.02 0.43 -0.51 4.01 4.26 3n05A1 GLY 250 HA3 0.09 0.08 0.35 -0.51 4.01 4.03 3n05A1 CYS 251 H 0.20 0.21 0.21 -0.55 8.50 8.57 3n05A1 CYS 251 HA 0.01 0.24 1.11 -0.75 4.58 5.19 3n05A1 CYS 251 HB2 0.15 0.01 -0.07 -0.04 2.97 3.01 3n05A1 CYS 251 HB3 0.43 -0.00 -0.06 -0.04 2.97 3.30 3n05A1 VAL 252 H -0.01 0.65 0.27 -0.55 8.24 8.60 3n05A1 VAL 252 HA 0.04 0.21 0.83 -0.75 4.13 4.45 3n05A1 VAL 252 HB -0.01 -0.07 0.11 -0.04 2.12 2.11 3n05A1 VAL 252 HG13 0.02 0.02 -0.20 -0.04 0.97 0.76 3n05A1 VAL 252 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 3n05A1 VAL 253 H 0.05 0.24 0.05 -0.55 8.24 8.03 3n05A1 VAL 253 HA 0.03 0.36 1.08 -0.75 4.13 4.84 3n05A1 VAL 253 HB 0.05 -0.03 0.10 -0.04 2.12 2.21 3n05A1 VAL 253 HG13 0.04 0.01 -0.23 -0.04 0.97 0.75 3n05A1 VAL 253 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 3n05A1 LEU 254 H 0.05 0.63 0.22 -0.55 8.37 8.72 3n05A1 LEU 254 HA 0.06 0.07 0.60 -0.75 4.35 4.32 3n05A1 LEU 254 HB2 0.04 0.06 -0.29 -0.04 1.64 1.41 3n05A1 LEU 254 HB3 0.04 -0.08 -0.62 -0.04 1.64 0.94 3n05A1 LEU 254 HG 0.04 0.03 -0.42 -0.04 1.64 1.25 3n05A1 LEU 254 HD13 0.03 -0.00 -0.22 -0.04 0.93 0.71 3n05A1 LEU 254 HD23 0.03 0.02 -0.17 -0.04 0.89 0.72 3n05A1 ASP 255 H 0.06 0.69 0.26 -0.55 8.40 8.87 3n05A1 ASP 255 HA 0.12 0.28 1.07 -0.75 4.63 5.34 3n05A1 ASP 255 HB2 0.06 0.10 0.12 -0.04 2.71 2.95 3n05A1 ASP 255 HB3 0.06 0.02 0.02 -0.04 2.70 2.76 3n05A1 LEU 256 H 0.06 0.49 0.38 -0.55 8.37 8.75 3n05A1 LEU 256 HA 0.02 0.15 0.93 -0.75 4.35 4.70 3n05A1 LEU 256 HB2 0.02 0.01 -0.04 -0.04 1.64 1.59 3n05A1 LEU 256 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 3n05A1 LEU 256 HG 0.04 -0.02 -0.40 -0.04 1.64 1.21 3n05A1 LEU 256 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 3n05A1 LEU 256 HD23 0.03 0.02 -0.15 -0.04 0.89 0.74 3n05A1 ASP 257 H 0.00 0.12 0.14 -0.55 8.40 8.12 3n05A1 ASP 257 HA -0.01 0.36 0.90 -0.75 4.63 5.12 3n05A1 ASP 257 HB2 -0.01 -0.10 0.15 -0.04 2.71 2.72 3n05A1 ASP 257 HB3 -0.01 0.12 -0.01 -0.04 2.70 2.75 3n05A1 LEU 258 H -0.00 1.01 0.19 -0.55 8.37 9.01 3n05A1 LEU 258 HA 0.00 0.16 0.95 -0.75 4.35 4.71 3n05A1 LEU 258 HB2 0.00 0.00 -0.14 -0.04 1.64 1.47 3n05A1 LEU 258 HB3 0.00 0.07 -0.10 -0.04 1.64 1.57 3n05A1 LEU 258 HG 0.01 -0.09 -0.52 -0.04 1.64 1.00 3n05A1 LEU 258 HD13 0.00 -0.02 -0.23 -0.04 0.93 0.64 3n05A1 LEU 258 HD23 0.01 0.09 -0.16 -0.04 0.89 0.78 3n05A1 PRO 259 HA -0.00 -0.05 0.53 -0.51 4.44 4.40 3n05A1 PRO 259 HB2 -0.00 0.16 0.01 -0.04 2.28 2.41 3n05A1 PRO 259 HB3 -0.00 -0.03 0.16 -0.04 2.02 2.11 3n05A1 PRO 259 HG2 -0.00 0.01 0.18 -0.04 2.03 2.18 3n05A1 PRO 259 HG3 -0.00 0.09 0.19 -0.04 2.03 2.27 3n05A1 PRO 259 HD2 -0.00 0.15 0.36 -0.04 3.68 4.14 3n05A1 PRO 259 HD3 -0.00 0.10 0.25 -0.04 3.65 3.96 3n05A1 ALA 260 H -0.00 0.01 0.22 -0.55 8.40 8.09 3n05A1 ALA 260 HA 0.00 0.16 0.57 -0.75 4.34 4.33 3n05A1 ALA 260 HB3 0.00 -0.01 0.14 -0.04 1.41 1.50 3n05A1 ALA 261 H 0.00 0.66 0.36 -0.55 8.40 8.88 3n05A1 ALA 261 HA -0.00 0.14 0.65 -0.75 4.34 4.38 3n05A1 ALA 261 HB3 -0.00 -0.06 0.04 -0.04 1.41 1.34 3n05A1 GLU 262 H -0.00 0.19 0.14 -0.55 8.60 8.39 3n05A1 GLU 262 HA -0.00 -0.03 0.42 -0.75 4.29 3.92 3n05A1 GLU 262 HB2 -0.00 0.07 0.13 -0.04 2.09 2.25 3n05A1 GLU 262 HB3 -0.00 0.03 -0.08 -0.04 1.99 1.89 3n05A1 GLU 262 HG2 -0.00 0.13 -0.06 -0.04 2.34 2.37 3n05A1 GLU 262 HG3 -0.00 -0.18 -0.03 -0.04 2.34 2.09 3n05A1 ALA 263 H 0.00 0.09 0.17 -0.55 8.40 8.12 3n05A1 ALA 263 HA 0.00 0.12 0.34 -0.75 4.34 4.05 3n05A1 ALA 263 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 3n05A1 GLU 264 H 0.00 0.00 -0.38 -0.55 8.60 7.67 3n05A1 GLU 264 HA 0.00 0.20 0.73 -0.75 4.29 4.46 3n05A1 GLU 264 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 3n05A1 GLU 264 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 3n05A1 GLU 264 HG2 0.00 -0.11 -0.28 -0.04 2.34 1.91 3n05A1 GLU 264 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.23 3n05A1 PRO 265 HA -0.00 0.07 0.31 -0.51 4.44 4.31 3n05A1 PRO 265 HB2 -0.01 0.11 -0.02 -0.04 2.28 2.32 3n05A1 PRO 265 HB3 -0.00 0.09 0.05 -0.04 2.02 2.11 3n05A1 PRO 265 HG2 -0.00 -0.04 -0.04 -0.04 2.03 1.91 3n05A1 PRO 265 HG3 -0.00 0.01 -0.03 -0.04 2.03 1.96 3n05A1 PRO 265 HD2 0.00 0.00 0.03 -0.04 3.68 3.67 3n05A1 PRO 265 HD3 0.00 0.26 -0.35 -0.04 3.65 3.52 3n05A1 PRO 266 HA -0.00 -0.01 0.46 -0.51 4.44 4.37 3n05A1 PRO 266 HB2 -0.01 0.01 0.03 -0.04 2.28 2.26 3n05A1 PRO 266 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.10 3n05A1 PRO 266 HG2 -0.01 0.22 0.08 -0.04 2.03 2.28 3n05A1 PRO 266 HG3 -0.00 -0.04 0.10 -0.04 2.03 2.04 3n05A1 PRO 266 HD2 -0.01 0.25 0.16 -0.04 3.68 4.04 3n05A1 PRO 266 HD3 -0.00 0.05 0.19 -0.04 3.65 3.84 3n05A1 THR 267 H -0.00 0.15 0.22 -0.55 8.28 8.10 3n05A1 THR 267 HA -0.00 0.17 0.83 -0.75 4.39 4.63 3n05A1 THR 267 HB -0.00 -0.08 0.15 -0.04 4.32 4.35 3n05A1 THR 267 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.09 3n05A1 GLY 268 H -0.00 0.11 0.20 -0.55 8.43 8.19 3n05A1 GLY 268 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 3n05A1 GLY 268 HA3 0.00 0.08 0.29 -0.51 4.01 3.87 3n05A1 VAL 269 H 0.00 0.06 0.12 -0.55 8.24 7.87 3n05A1 VAL 269 HA -0.00 0.03 -0.19 -0.75 4.13 3.21 3n05A1 VAL 269 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 3n05A1 VAL 269 HG13 0.00 -0.04 -0.33 -0.04 0.97 0.56 3n05A1 VAL 269 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 3n05A1 VAL 270 H -0.01 0.25 0.01 -0.55 8.24 7.94 3n05A1 VAL 270 HA -0.01 0.27 0.84 -0.75 4.13 4.48 3n05A1 VAL 270 HB -0.02 0.01 0.10 -0.04 2.12 2.16 3n05A1 VAL 270 HG13 -0.01 -1.04 0.21 -0.04 0.97 0.09 3n05A1 VAL 270 HG23 -0.01 0.10 -0.23 -0.04 0.95 0.77 3n05A1 ASP 271 H -0.02 0.15 0.12 -0.55 8.40 8.11 3n05A1 ASP 271 HA 0.00 0.12 -0.01 -0.75 4.63 3.98 3n05A1 ASP 271 HB2 -0.01 -0.10 0.10 -0.04 2.71 2.65 3n05A1 ASP 271 HB3 0.01 0.20 -0.08 -0.04 2.70 2.78 3n05A1 ASP 272 H -0.03 -0.03 -0.01 -0.55 8.40 7.79 3n05A1 ASP 272 HA 0.04 0.30 0.83 -0.75 4.63 5.04 3n05A1 ASP 272 HB2 0.04 0.12 0.10 -0.04 2.71 2.92 3n05A1 ASP 272 HB3 -0.07 -0.09 -0.03 -0.04 2.70 2.46 3n05A1 GLY 273 H -0.01 -0.01 -0.35 -0.55 8.43 7.51 3n05A1 GLY 273 HA2 0.01 0.08 0.15 -0.51 4.01 3.75 3n05A1 GLY 273 HA3 0.02 0.19 0.74 -0.51 4.01 4.46 3n05A1 LEU 274 H -0.04 -0.19 -0.14 -0.55 8.37 7.45 3n05A1 LEU 274 HA -0.03 0.19 0.13 -0.75 4.35 3.89 3n05A1 LEU 274 HB2 -0.07 -0.04 -0.14 -0.04 1.64 1.34 3n05A1 LEU 274 HB3 -0.09 0.05 -0.53 -0.04 1.64 1.04 3n05A1 LEU 274 HG -0.16 -0.19 -0.18 -0.04 1.64 1.07 3n05A1 LEU 274 HD13 -0.20 0.02 -0.16 -0.04 0.93 0.54 3n05A1 LEU 274 HD23 -0.56 0.03 -0.21 -0.04 0.89 0.11 3n05A1 ARG 275 H 0.00 0.33 0.10 -0.55 8.46 8.33 3n05A1 ARG 275 HA -0.01 0.09 0.30 -0.75 4.34 3.97 3n05A1 ARG 275 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 3n05A1 ARG 275 HB3 0.01 0.08 -0.09 -0.04 1.80 1.76 3n05A1 ARG 275 HG2 0.00 -0.12 0.01 -0.04 1.67 1.53 3n05A1 ARG 275 HG3 0.01 0.02 -0.05 -0.04 1.67 1.61 3n05A1 ARG 275 HD2 0.02 0.04 0.04 -0.04 3.22 3.27 3n05A1 ARG 275 HD3 0.01 0.02 0.02 -0.04 3.22 3.24 3n05A1 ILE 276 H -0.01 0.23 0.06 -0.55 8.25 7.98 3n05A1 ILE 276 HA -0.03 0.18 0.55 -0.75 4.18 4.13 3n05A1 ILE 276 HB -0.01 -0.21 0.15 -0.04 1.89 1.77 3n05A1 ILE 276 HG12 -0.03 -0.02 -0.09 -0.04 1.49 1.32 3n05A1 ILE 276 HG13 -0.02 0.15 -0.08 -0.04 1.21 1.23 3n05A1 ILE 276 HG23 -0.02 0.04 -0.18 -0.04 0.93 0.73 3n05A1 ILE 276 HD13 -0.01 -0.00 -0.32 -0.04 0.88 0.51 3n05A1 ASP 277 H -0.03 0.56 0.09 -0.55 8.40 8.47 3n05A1 ASP 277 HA 0.00 0.13 0.88 -0.75 4.63 4.89 3n05A1 ASP 277 HB2 0.01 -0.03 -0.06 -0.04 2.71 2.59 3n05A1 ASP 277 HB3 -0.00 -0.10 0.08 -0.04 2.70 2.64 3n05A1 ARG 278 H -0.00 0.16 0.02 -0.55 8.46 8.09 3n05A1 ARG 278 HA -0.02 0.17 0.61 -0.75 4.34 4.36 3n05A1 ARG 278 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 3n05A1 ARG 278 HB3 -0.00 -0.03 -0.04 -0.04 1.80 1.69 3n05A1 ARG 278 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.53 3n05A1 ARG 278 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.60 3n05A1 ARG 278 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 3n05A1 ARG 278 HD3 -0.00 -0.07 -0.07 -0.04 3.22 3.04 3n05A1 LEU 279 H -0.01 0.34 0.25 -0.55 8.37 8.41 3n05A1 LEU 279 HA 0.01 0.08 0.46 -0.75 4.35 4.15 3n05A1 LEU 279 HB2 0.01 0.11 -0.02 -0.04 1.64 1.70 3n05A1 LEU 279 HB3 -0.01 0.01 0.10 -0.04 1.64 1.70 3n05A1 LEU 279 HG -0.01 -0.05 -0.40 -0.04 1.64 1.14 3n05A1 LEU 279 HD13 0.03 0.03 -0.06 -0.04 0.93 0.89 3n05A1 LEU 279 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.63 3n05A1 VAL 280 H 0.01 0.22 0.01 -0.55 8.24 7.93 3n05A1 VAL 280 HA -0.00 0.13 0.73 -0.75 4.13 4.23 3n05A1 VAL 280 HB 0.01 0.02 0.12 -0.04 2.12 2.24 3n05A1 VAL 280 HG13 0.02 0.01 -0.24 -0.04 0.97 0.71 3n05A1 VAL 280 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 3n05A1 ILE 281 H -0.03 0.47 0.20 -0.55 8.25 8.34 3n05A1 ILE 281 HA -0.02 0.08 0.74 -0.75 4.18 4.23 3n05A1 ILE 281 HB -0.10 0.09 0.25 -0.04 1.89 2.08 3n05A1 ILE 281 HG12 -0.75 0.03 -0.02 -0.04 1.49 0.72 3n05A1 ILE 281 HG13 -0.26 -0.01 -0.04 -0.04 1.21 0.86 3n05A1 ILE 281 HG23 -0.09 0.00 -0.05 -0.04 0.93 0.76 3n05A1 ILE 281 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.55 3n05A1 SER 282 H 0.04 0.42 0.12 -0.55 8.46 8.50 3n05A1 SER 282 HA 0.06 0.19 0.87 -0.75 4.49 4.86 3n05A1 SER 282 HB2 0.27 -0.52 0.20 -0.04 3.95 3.86 3n05A1 SER 282 HB3 0.08 0.15 0.09 -0.04 3.93 4.21 3n05A1 GLU 283 H 0.03 0.20 0.02 -0.55 8.60 8.31 3n05A1 GLU 283 HA 0.02 0.10 0.57 -0.75 4.29 4.23 3n05A1 GLU 283 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 3n05A1 GLU 283 HB3 0.01 -0.01 0.03 -0.04 1.99 1.99 3n05A1 GLU 283 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 3n05A1 GLU 283 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 3n05A1 GLU 284 H 0.02 -0.02 -0.03 -0.55 8.60 8.02 3n05A1 GLU 284 HA 0.00 0.17 0.53 -0.75 4.29 4.23 3n05A1 GLU 284 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 3n05A1 GLU 284 HB3 -0.02 0.16 -0.01 -0.04 1.99 2.08 3n05A1 GLU 284 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 3n05A1 GLU 284 HG3 0.00 -0.09 0.01 -0.04 2.34 2.23 3n05A1 PRO 285 HA 0.01 0.25 0.28 -0.51 4.44 4.47 3n05A1 PRO 285 HB2 -0.01 -0.02 -0.05 -0.04 2.28 2.17 3n05A1 PRO 285 HB3 0.00 0.06 0.10 -0.04 2.02 2.13 3n05A1 PRO 285 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 3n05A1 PRO 285 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 3n05A1 PRO 285 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 3n05A1 PRO 285 HD3 0.00 0.25 0.24 -0.04 3.65 4.11 3n05A1 LEU 286 H -0.02 0.22 0.20 -0.55 8.37 8.22 3n05A1 LEU 286 HA -0.17 0.09 0.53 -0.75 4.35 4.05 3n05A1 LEU 286 HB2 -0.31 -0.05 0.15 -0.04 1.64 1.39 3n05A1 LEU 286 HB3 0.01 0.03 0.20 -0.04 1.64 1.83 3n05A1 LEU 286 HG 0.06 0.31 -0.15 -0.04 1.64 1.82 3n05A1 LEU 286 HD13 -0.03 -0.03 0.05 -0.04 0.93 0.88 3n05A1 LEU 286 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 3n05A1 PRO 287 HA 0.02 -0.02 0.56 -0.51 4.44 4.49 3n05A1 PRO 287 HB2 0.05 0.09 -0.02 -0.04 2.28 2.36 3n05A1 PRO 287 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 3n05A1 PRO 287 HG2 0.02 0.03 0.10 -0.04 2.03 2.15 3n05A1 PRO 287 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 3n05A1 PRO 287 HD2 -0.08 0.06 0.26 -0.04 3.68 3.88 3n05A1 PRO 287 HD3 -0.04 0.15 0.16 -0.04 3.65 3.88 3n05A1 ALA 288 H 0.04 0.03 0.17 -0.55 8.40 8.09 3n05A1 ALA 288 HA 0.06 0.09 0.39 -0.75 4.34 4.13 3n05A1 ALA 288 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 3n05A1 TYR 289 H -0.17 0.25 0.20 -0.55 8.29 8.02 3n05A1 TYR 289 HA 0.02 0.11 0.68 -0.75 4.56 4.62 3n05A1 TYR 289 HB2 0.05 -0.06 0.07 -0.04 3.06 3.07 3n05A1 TYR 289 HB3 0.05 0.16 -0.25 -0.04 2.98 2.90 3n05A1 TYR 289 HD2 0.04 0.12 -0.18 -0.04 7.15 7.09 3n05A1 TYR 289 HE2 0.01 0.02 -0.22 -0.04 6.85 6.62 3n05A1 GLU 290 H 0.20 0.16 0.10 -0.55 8.60 8.51 3n05A1 GLU 290 HA -0.04 0.07 0.49 -0.75 4.29 4.06 3n05A1 GLU 290 HB2 0.06 0.01 0.10 -0.04 2.09 2.21 3n05A1 GLU 290 HB3 0.10 0.01 0.18 -0.04 1.99 2.24 3n05A1 GLU 290 HG2 0.04 -0.03 -0.21 -0.04 2.34 2.09 3n05A1 GLU 290 HG3 0.01 0.03 -0.07 -0.04 2.34 2.26 3n05A1 ALA 291 H -0.14 0.22 0.17 -0.55 8.40 8.11 3n05A1 ALA 291 HA 0.02 0.08 0.53 -0.75 4.34 4.21 3n05A1 ALA 291 HB3 -0.13 0.03 0.10 -0.04 1.41 1.36 3n05A1 GLU 292 H 0.10 0.40 0.16 -0.55 8.60 8.71 3n05A1 GLU 292 HA 0.03 0.11 0.45 -0.75 4.29 4.13 3n05A1 GLU 292 HB2 0.04 -0.03 0.05 -0.04 2.09 2.12 3n05A1 GLU 292 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 3n05A1 GLU 292 HG2 0.10 -0.03 0.13 -0.04 2.34 2.49 3n05A1 GLU 292 HG3 0.06 -0.02 -0.05 -0.04 2.34 2.29 3n05A1 LEU 293 H 0.08 0.10 -0.09 -0.55 8.37 7.92 3n05A1 LEU 293 HA 0.05 0.12 0.76 -0.75 4.35 4.53 3n05A1 LEU 293 HB2 0.08 -0.04 0.03 -0.04 1.64 1.67 3n05A1 LEU 293 HB3 0.06 0.12 0.05 -0.04 1.64 1.83 3n05A1 LEU 293 HG 0.07 -0.07 -0.05 -0.04 1.64 1.55 3n05A1 LEU 293 HD13 0.06 0.04 -0.07 -0.04 0.93 0.91 3n05A1 LEU 293 HD23 0.05 0.02 -0.07 -0.04 0.89 0.84 3n05A1 ALA 294 H 0.04 0.10 0.25 -0.55 8.40 8.25 3n05A1 ALA 294 HA 0.04 0.26 0.97 -0.75 4.34 4.86 3n05A1 ALA 294 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 3n05A1 GLY 295 H 0.05 0.05 0.09 -0.55 8.43 8.07 3n05A1 GLY 295 HA2 0.04 0.08 0.32 -0.51 4.01 3.94 3n05A1 GLY 295 HA3 0.04 0.13 0.44 -0.51 4.01 4.11 3n05A1 GLY 296 H 0.06 0.27 -0.36 -0.55 8.43 7.85 3n05A1 GLY 296 HA2 0.08 -0.01 0.34 -0.51 4.01 3.90 3n05A1 GLY 296 HA3 0.06 0.14 0.45 -0.51 4.01 4.15 3n05A1 TYR 297 H 0.16 0.14 0.10 -0.55 8.29 8.14 3n05A1 TYR 297 HA 0.02 0.00 0.94 -0.75 4.56 4.77 3n05A1 TYR 297 HB2 0.01 0.00 0.02 -0.04 3.06 3.05 3n05A1 TYR 297 HB3 0.02 0.00 0.17 -0.04 2.98 3.13 3n05A1 TYR 297 HD2 0.01 -0.01 -0.18 -0.04 7.15 6.94 3n05A1 TYR 297 HE2 0.01 -0.07 -0.04 -0.04 6.85 6.70 3n05A1 ALA 298 H -0.15 0.72 0.14 -0.55 8.40 8.56 3n05A1 ALA 298 HA 0.02 -0.00 0.39 -0.75 4.34 4.00 3n05A1 ALA 298 HB3 -0.05 0.02 -0.06 -0.04 1.41 1.28 3n05A1 ASP 299 H 0.05 0.08 0.15 -0.55 8.40 8.13 3n05A1 ASP 299 HA 0.12 0.02 0.38 -0.75 4.63 4.41 3n05A1 ASP 299 HB2 0.07 0.00 0.07 -0.04 2.71 2.81 3n05A1 ASP 299 HB3 0.08 0.02 0.09 -0.04 2.70 2.84 3n05A1 ARG 300 H 0.13 0.07 0.17 -0.55 8.46 8.28 3n05A1 ARG 300 HA 0.04 0.07 0.55 -0.75 4.34 4.25 3n05A1 ARG 300 HB2 0.09 -0.05 0.02 -0.04 1.90 1.92 3n05A1 ARG 300 HB3 0.07 0.03 0.08 -0.04 1.80 1.94 3n05A1 ARG 300 HG2 0.25 0.06 0.09 -0.04 1.67 2.03 3n05A1 ARG 300 HG3 0.17 -0.03 0.04 -0.04 1.67 1.81 3n05A1 ARG 300 HD2 0.19 -0.03 -0.00 -0.04 3.22 3.34 3n05A1 ARG 300 HD3 0.06 -0.04 0.03 -0.04 3.22 3.24 3n05A1 LEU 301 H 0.05 0.12 0.17 -0.55 8.37 8.17 3n05A1 LEU 301 HA 0.06 0.17 0.83 -0.75 4.35 4.66 3n05A1 LEU 301 HB2 0.06 -0.05 0.02 -0.04 1.64 1.63 3n05A1 LEU 301 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 3n05A1 LEU 301 HG 0.08 -0.01 0.02 -0.04 1.64 1.69 3n05A1 LEU 301 HD13 0.19 0.03 -0.09 -0.04 0.93 1.02 3n05A1 LEU 301 HD23 0.09 0.04 -0.08 -0.04 0.89 0.90 3n05A1 ASP 302 H 0.03 0.14 0.14 -0.55 8.40 8.16 3n05A1 ASP 302 HA 0.01 0.23 0.69 -0.75 4.63 4.81 3n05A1 ASP 302 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 3n05A1 ASP 302 HB3 0.05 0.15 0.10 -0.04 2.70 2.96 3n05A1 ALA 303 H -0.02 0.21 0.16 -0.55 8.40 8.20 3n05A1 ALA 303 HA -0.01 0.12 0.25 -0.75 4.34 3.94 3n05A1 ALA 303 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 3n05A1 ASP 304 H -0.21 0.08 -0.20 -0.55 8.40 7.52 3n05A1 ASP 304 HA -0.25 0.08 0.49 -0.75 4.63 4.21 3n05A1 ASP 304 HB2 -0.77 -0.01 0.05 -0.04 2.71 1.94 3n05A1 ASP 304 HB3 -0.59 0.07 -0.01 -0.04 2.70 2.13 3n05A1 GLU 305 H -0.64 0.07 -0.16 -0.55 8.60 7.32 3n05A1 GLU 305 HA -1.43 0.09 0.38 -0.75 4.29 2.58 3n05A1 GLU 305 HB2 -0.24 -0.02 0.11 -0.04 2.09 1.90 3n05A1 GLU 305 HB3 -0.16 -0.01 0.15 -0.04 1.99 1.92 3n05A1 GLU 305 HG2 -0.00 0.04 -0.14 -0.04 2.34 2.20 3n05A1 GLU 305 HG3 0.13 0.03 0.04 -0.04 2.34 2.50 3n05A1 GLU 306 H -0.18 0.61 -0.23 -0.55 8.60 8.25 3n05A1 GLU 306 HA -0.02 0.07 0.24 -0.75 4.29 3.83 3n05A1 GLU 306 HB2 0.05 0.03 -0.11 -0.04 2.09 2.02 3n05A1 GLU 306 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 3n05A1 GLU 306 HG2 0.17 -0.02 -0.29 -0.04 2.34 2.16 3n05A1 GLU 306 HG3 0.27 0.00 -0.04 -0.04 2.34 2.53 3n05A1 VAL 307 H -0.10 0.36 -0.18 -0.55 8.24 7.77 3n05A1 VAL 307 HA -0.02 0.03 0.42 -0.75 4.13 3.81 3n05A1 VAL 307 HB -0.06 0.07 0.15 -0.04 2.12 2.24 3n05A1 VAL 307 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 3n05A1 VAL 307 HG23 0.08 0.02 0.07 -0.04 0.95 1.07 3n05A1 TYR 308 H -0.16 0.51 -0.13 -0.55 8.29 7.96 3n05A1 TYR 308 HA -0.11 -0.03 0.30 -0.75 4.56 3.96 3n05A1 TYR 308 HB2 -0.26 0.01 0.12 -0.04 3.06 2.89 3n05A1 TYR 308 HB3 -0.37 0.08 0.12 -0.04 2.98 2.77 3n05A1 TYR 308 HD2 0.12 -0.01 -0.13 -0.04 7.15 7.09 3n05A1 TYR 308 HE2 0.13 0.02 -0.08 -0.04 6.85 6.87 3n05A1 SER 309 H -0.20 0.68 -0.14 -0.55 8.46 8.26 3n05A1 SER 309 HA -0.14 0.03 0.46 -0.75 4.49 4.09 3n05A1 SER 309 HB2 -0.61 0.08 0.09 -0.04 3.95 3.47 3n05A1 SER 309 HB3 -0.40 0.02 -0.02 -0.04 3.93 3.48 3n05A1 ALA 310 H -0.82 0.46 -0.17 -0.55 8.40 7.32 3n05A1 ALA 310 HA -0.75 -0.00 0.36 -0.75 4.34 3.19 3n05A1 ALA 310 HB3 -0.49 0.02 0.04 -0.04 1.41 0.95 3n05A1 LEU 311 H -0.27 0.50 -0.17 -0.55 8.37 7.89 3n05A1 LEU 311 HA -0.09 0.00 0.44 -0.75 4.35 3.95 3n05A1 LEU 311 HB2 -0.35 0.17 0.10 -0.04 1.64 1.52 3n05A1 LEU 311 HB3 -0.18 -0.04 0.00 -0.04 1.64 1.39 3n05A1 LEU 311 HG -0.14 0.19 -0.04 -0.04 1.64 1.61 3n05A1 LEU 311 HD13 -0.10 -0.04 -0.09 -0.04 0.93 0.65 3n05A1 LEU 311 HD23 -0.06 0.05 -0.03 -0.04 0.89 0.81 3n05A1 VAL 312 H -0.26 0.45 -0.20 -0.55 8.24 7.67 3n05A1 VAL 312 HA -0.12 0.03 0.38 -0.75 4.13 3.67 3n05A1 VAL 312 HB -0.10 0.09 0.20 -0.04 2.12 2.27 3n05A1 VAL 312 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 3n05A1 VAL 312 HG23 -0.16 0.04 0.01 -0.04 0.95 0.80 3n05A1 VAL 313 H -0.14 0.64 0.00 -0.55 8.24 8.19 3n05A1 VAL 313 HA 0.02 0.04 0.34 -0.75 4.13 3.77 3n05A1 VAL 313 HB -0.03 0.05 0.08 -0.04 2.12 2.18 3n05A1 VAL 313 HG13 0.13 -0.02 -0.13 -0.04 0.97 0.91 3n05A1 VAL 313 HG23 0.04 0.05 0.04 -0.04 0.95 1.04 3n05A1 GLY 314 H -0.03 0.62 -0.22 -0.55 8.43 8.25 3n05A1 GLY 314 HA2 0.07 0.01 0.36 -0.51 4.01 3.93 3n05A1 GLY 314 HA3 0.08 0.03 0.23 -0.51 4.01 3.84 3n05A1 LEU 315 H 0.01 0.56 -0.12 -0.55 8.37 8.27 3n05A1 LEU 315 HA -0.28 -0.02 0.36 -0.75 4.35 3.66 3n05A1 LEU 315 HB2 0.06 -0.06 0.07 -0.04 1.64 1.66 3n05A1 LEU 315 HB3 -0.02 0.15 0.11 -0.04 1.64 1.85 3n05A1 LEU 315 HG -0.01 0.06 -0.27 -0.04 1.64 1.38 3n05A1 LEU 315 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.82 3n05A1 LEU 315 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.69 3n05A1 ARG 316 H -0.01 0.71 -0.06 -0.55 8.46 8.55 3n05A1 ARG 316 HA 0.01 0.04 0.32 -0.75 4.34 3.96 3n05A1 ARG 316 HB2 0.02 0.03 0.12 -0.04 1.90 2.03 3n05A1 ARG 316 HB3 0.02 -0.01 0.14 -0.04 1.80 1.91 3n05A1 ARG 316 HG2 0.04 -0.10 -0.20 -0.04 1.67 1.37 3n05A1 ARG 316 HG3 0.04 0.11 0.07 -0.04 1.67 1.84 3n05A1 ARG 316 HD2 0.05 -0.09 0.00 -0.04 3.22 3.14 3n05A1 ARG 316 HD3 0.05 -0.06 0.01 -0.04 3.22 3.18 3n05A1 ALA 317 H 0.02 0.54 -0.21 -0.55 8.40 8.20 3n05A1 ALA 317 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 3n05A1 ALA 317 HB3 0.07 0.03 0.16 -0.04 1.41 1.64 3n05A1 TYR 318 H -0.02 0.43 -0.21 -0.55 8.29 7.93 3n05A1 TYR 318 HA -0.10 -0.02 0.40 -0.75 4.56 4.08 3n05A1 TYR 318 HB2 -0.67 0.08 0.06 -0.04 3.06 2.49 3n05A1 TYR 318 HB3 -0.61 0.08 0.03 -0.04 2.98 2.43 3n05A1 TYR 318 HD2 -0.14 -0.03 -0.12 -0.04 7.15 6.82 3n05A1 TYR 318 HE2 0.03 -0.07 -0.06 -0.04 6.85 6.71 3n05A1 VAL 319 H -0.00 0.42 -0.29 -0.55 8.24 7.82 3n05A1 VAL 319 HA 0.03 -0.00 0.37 -0.75 4.13 3.77 3n05A1 VAL 319 HB 0.04 0.11 0.06 -0.04 2.12 2.28 3n05A1 VAL 319 HG13 0.10 0.05 -0.44 -0.04 0.97 0.65 3n05A1 VAL 319 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 3n05A1 ALA 320 H 0.03 0.70 0.08 -0.55 8.40 8.67 3n05A1 ALA 320 HA 0.05 0.20 0.35 -0.75 4.34 4.19 3n05A1 ALA 320 HB3 0.04 -0.02 0.10 -0.04 1.41 1.48 3n05A1 LYS 321 H 0.01 0.57 -0.08 -0.55 8.42 8.37 3n05A1 LYS 321 HA 0.01 0.05 0.37 -0.75 4.32 4.00 3n05A1 LYS 321 HB2 0.00 0.10 0.10 -0.04 1.87 2.03 3n05A1 LYS 321 HB3 0.02 -0.11 0.18 -0.04 1.79 1.84 3n05A1 LYS 321 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 3n05A1 LYS 321 HG3 0.04 0.13 0.19 -0.04 1.46 1.77 3n05A1 LYS 321 HD2 0.05 -0.11 0.07 -0.04 1.69 1.65 3n05A1 LYS 321 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 3n05A1 LYS 321 HE2 0.08 0.00 0.14 -0.04 2.99 3.17 3n05A1 LYS 321 HE3 0.08 -0.11 0.14 -0.04 2.99 3.06 3n05A1 ASN 322 H -0.00 0.31 -0.58 -0.55 8.53 7.72 3n05A1 ASN 322 HA -0.03 0.12 0.91 -0.75 4.76 5.01 3n05A1 ASN 322 HB2 0.03 0.26 0.15 -0.04 2.88 3.28 3n05A1 ASN 322 HB3 0.18 -0.09 0.20 -0.04 2.79 3.04 3n05A1 ASN 322 HD21 -0.83 -0.19 0.04 -0.04 7.03 6.01 3n05A1 ASN 322 HD22 -0.86 0.61 0.18 -0.04 7.74 7.63 3n05A1 GLY 323 H -0.01 0.42 -0.18 -0.55 8.43 8.12 3n05A1 GLY 323 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.74 3n05A1 GLY 323 HA3 -0.21 0.05 0.55 -0.51 4.01 3.88 3n05A1 PHE 324 H 0.19 0.21 -0.23 -0.55 8.34 7.96 3n05A1 PHE 324 HA -0.01 0.06 0.45 -0.75 4.62 4.37 3n05A1 PHE 324 HB2 -0.02 0.09 0.07 -0.04 3.15 3.25 3n05A1 PHE 324 HB3 0.02 -0.08 0.07 -0.04 3.06 3.03 3n05A1 PHE 324 HD2 -0.04 0.07 -0.05 -0.04 7.28 7.21 3n05A1 PHE 324 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.24 3n05A1 PHE 324 HZ -0.02 -0.07 -0.01 -0.04 7.32 7.18 3n05A1 ARG 325 H 0.19 0.09 0.26 -0.55 8.46 8.45 3n05A1 ARG 325 HA 0.10 0.19 0.84 -0.75 4.34 4.71 3n05A1 ARG 325 HB2 0.06 0.02 0.04 -0.04 1.90 1.98 3n05A1 ARG 325 HB3 0.10 0.01 0.14 -0.04 1.80 2.01 3n05A1 ARG 325 HG2 0.12 0.01 -0.08 -0.04 1.67 1.68 3n05A1 ARG 325 HG3 0.07 -0.01 0.06 -0.04 1.67 1.75 3n05A1 ARG 325 HD2 0.10 -0.04 -0.03 -0.04 3.22 3.21 3n05A1 ARG 325 HD3 0.07 -0.03 0.00 -0.04 3.22 3.22 3n05A1 SER 326 H 0.22 0.06 0.21 -0.55 8.46 8.40 3n05A1 SER 326 HA 0.17 0.33 0.99 -0.75 4.49 5.23 3n05A1 SER 326 HB2 0.25 -0.02 -0.14 -0.04 3.95 4.00 3n05A1 SER 326 HB3 0.33 0.01 0.01 -0.04 3.93 4.24 3n05A1 VAL 327 H 0.12 0.62 0.39 -0.55 8.24 8.82 3n05A1 VAL 327 HA 0.05 0.06 1.16 -0.75 4.13 4.65 3n05A1 VAL 327 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 3n05A1 VAL 327 HG13 0.04 0.00 -0.14 -0.04 0.97 0.83 3n05A1 VAL 327 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.88 3n05A1 LEU 328 H 0.02 0.69 0.22 -0.55 8.37 8.75 3n05A1 LEU 328 HA -0.01 0.36 0.99 -0.75 4.35 4.93 3n05A1 LEU 328 HB2 -0.05 0.01 -0.21 -0.04 1.64 1.34 3n05A1 LEU 328 HB3 0.03 -0.08 -0.07 -0.04 1.64 1.48 3n05A1 LEU 328 HG 0.03 -0.06 -0.27 -0.04 1.64 1.29 3n05A1 LEU 328 HD13 -0.00 0.06 -0.17 -0.04 0.93 0.78 3n05A1 LEU 328 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.80 3n05A1 ILE 329 H 0.05 0.75 0.34 -0.55 8.25 8.84 3n05A1 ILE 329 HA 0.05 0.16 1.04 -0.75 4.18 4.68 3n05A1 ILE 329 HB 0.06 -0.03 -0.01 -0.04 1.89 1.88 3n05A1 ILE 329 HG12 0.04 0.02 -0.15 -0.04 1.49 1.36 3n05A1 ILE 329 HG13 0.04 -0.07 -0.55 -0.04 1.21 0.59 3n05A1 ILE 329 HG23 0.06 0.03 -0.11 -0.04 0.93 0.87 3n05A1 ILE 329 HD13 0.04 -0.00 -0.24 -0.04 0.88 0.64 3n05A1 GLY 330 H 0.09 0.24 0.21 -0.55 8.43 8.43 3n05A1 GLY 330 HA2 0.15 0.19 0.80 -0.51 4.01 4.64 3n05A1 GLY 330 HA3 0.21 0.05 0.39 -0.51 4.01 4.15 3n05A1 LEU 331 H 0.27 0.83 0.32 -0.55 8.37 9.25 3n05A1 LEU 331 HA 0.05 0.04 0.90 -0.75 4.35 4.59 3n05A1 LEU 331 HB2 0.26 0.03 -0.03 -0.04 1.64 1.86 3n05A1 LEU 331 HB3 0.10 -0.11 -0.03 -0.04 1.64 1.56 3n05A1 LEU 331 HG 0.16 0.11 -0.16 -0.04 1.64 1.71 3n05A1 LEU 331 HD13 0.21 0.02 -0.12 -0.04 0.93 1.00 3n05A1 LEU 331 HD23 0.06 0.03 -0.27 -0.04 0.89 0.67 3n05A1 SER 332 H -0.21 0.11 0.17 -0.55 8.46 7.99 3n05A1 SER 332 HA -0.38 0.22 0.74 -0.75 4.49 4.31 3n05A1 SER 332 HB2 -0.53 0.05 0.11 -0.04 3.95 3.54 3n05A1 SER 332 HB3 -1.19 0.11 0.03 -0.04 3.93 2.83 3n05A1 GLY 333 H -0.07 0.07 -0.09 -0.55 8.43 7.80 3n05A1 GLY 333 HA2 -0.03 0.04 0.13 -0.51 4.01 3.64 3n05A1 GLY 333 HA3 -0.06 0.23 0.74 -0.51 4.01 4.41 3n05A1 GLY 334 H -0.12 -0.08 -0.39 -0.55 8.43 7.30 3n05A1 GLY 334 HA2 -0.01 0.20 0.42 -0.51 4.01 4.11 3n05A1 GLY 334 HA3 -0.07 -0.00 0.26 -0.51 4.01 3.70 3n05A1 ILE 335 H -0.02 0.19 0.16 -0.55 8.25 8.03 3n05A1 ILE 335 HA -0.01 0.13 0.20 -0.75 4.18 3.75 3n05A1 ILE 335 HB 0.06 0.39 0.04 -0.04 1.89 2.34 3n05A1 ILE 335 HG12 -0.22 -0.00 -0.06 -0.04 1.49 1.16 3n05A1 ILE 335 HG13 -0.17 -0.04 -0.21 -0.04 1.21 0.75 3n05A1 ILE 335 HG23 -0.23 -0.02 0.06 -0.04 0.93 0.70 3n05A1 ILE 335 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.76 3n05A1 ASP 336 H -0.08 0.04 -0.12 -0.55 8.40 7.69 3n05A1 ASP 336 HA -0.09 0.09 0.34 -0.75 4.63 4.21 3n05A1 ASP 336 HB2 -0.06 -0.11 0.09 -0.04 2.71 2.59 3n05A1 ASP 336 HB3 -0.05 0.33 0.02 -0.04 2.70 2.96 3n05A1 SER 337 H -0.05 0.02 -0.15 -0.55 8.46 7.73 3n05A1 SER 337 HA 0.00 0.14 0.37 -0.75 4.49 4.26 3n05A1 SER 337 HB2 0.01 0.18 0.08 -0.04 3.95 4.18 3n05A1 SER 337 HB3 -0.03 0.07 0.17 -0.04 3.93 4.09 3n05A1 ALA 338 H -0.02 0.31 -0.32 -0.55 8.40 7.83 3n05A1 ALA 338 HA 0.01 0.08 0.35 -0.75 4.34 4.02 3n05A1 ALA 338 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 3n05A1 LEU 339 H -0.00 0.48 -0.19 -0.55 8.37 8.11 3n05A1 LEU 339 HA 0.08 0.04 0.45 -0.75 4.35 4.18 3n05A1 LEU 339 HB2 0.02 -0.00 0.09 -0.04 1.64 1.70 3n05A1 LEU 339 HB3 -0.00 0.10 0.11 -0.04 1.64 1.80 3n05A1 LEU 339 HG 0.06 0.03 -0.19 -0.04 1.64 1.50 3n05A1 LEU 339 HD13 0.27 -0.01 -0.06 -0.04 0.93 1.08 3n05A1 LEU 339 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 3n05A1 VAL 340 H 0.01 0.44 -0.18 -0.55 8.24 7.96 3n05A1 VAL 340 HA 0.00 0.02 0.39 -0.75 4.13 3.79 3n05A1 VAL 340 HB 0.02 0.04 0.12 -0.04 2.12 2.26 3n05A1 VAL 340 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 3n05A1 VAL 340 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 3n05A1 ALA 341 H 0.03 0.68 -0.11 -0.55 8.40 8.45 3n05A1 ALA 341 HA 0.03 0.03 0.29 -0.75 4.34 3.94 3n05A1 ALA 341 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 3n05A1 ALA 342 H 0.06 0.39 -0.36 -0.55 8.40 7.94 3n05A1 ALA 342 HA 0.07 0.07 0.38 -0.75 4.34 4.10 3n05A1 ALA 342 HB3 0.13 0.02 0.04 -0.04 1.41 1.55 3n05A1 ILE 343 H 0.07 0.57 -0.12 -0.55 8.25 8.22 3n05A1 ILE 343 HA -0.05 0.01 0.43 -0.75 4.18 3.82 3n05A1 ILE 343 HB -0.05 0.09 0.12 -0.04 1.89 2.00 3n05A1 ILE 343 HG12 -0.76 -0.02 -0.03 -0.04 1.49 0.63 3n05A1 ILE 343 HG13 -0.06 0.06 0.03 -0.04 1.21 1.20 3n05A1 ILE 343 HG23 -0.16 -0.01 -0.23 -0.04 0.93 0.48 3n05A1 ILE 343 HD13 -0.12 -0.04 -0.17 -0.04 0.88 0.51 3n05A1 ALA 344 H 0.02 0.64 -0.21 -0.55 8.40 8.31 3n05A1 ALA 344 HA 0.02 0.02 0.34 -0.75 4.34 3.96 3n05A1 ALA 344 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 3n05A1 CYS 345 H 0.04 0.44 -0.28 -0.55 8.50 8.15 3n05A1 CYS 345 HA 0.03 0.07 0.22 -0.75 4.58 4.14 3n05A1 CYS 345 HB2 0.04 0.10 0.11 -0.04 2.97 3.18 3n05A1 CYS 345 HB3 0.03 -0.04 -0.03 -0.04 2.97 2.89 3n05A1 ASP 346 H 0.08 0.42 -0.16 -0.55 8.40 8.19 3n05A1 ASP 346 HA 0.07 0.06 0.52 -0.75 4.63 4.52 3n05A1 ASP 346 HB2 0.14 0.09 0.12 -0.04 2.71 3.01 3n05A1 ASP 346 HB3 0.15 -0.05 0.04 -0.04 2.70 2.80 3n05A1 ALA 347 H 0.03 0.28 -0.33 -0.55 8.40 7.84 3n05A1 ALA 347 HA 0.03 0.04 0.48 -0.75 4.34 4.14 3n05A1 ALA 347 HB3 0.01 -0.02 0.06 -0.04 1.41 1.41 3n05A1 LEU 348 H 0.04 0.29 -0.13 -0.55 8.37 8.02 3n05A1 LEU 348 HA 0.05 0.18 0.84 -0.75 4.35 4.66 3n05A1 LEU 348 HB2 0.05 0.09 -0.03 -0.04 1.64 1.70 3n05A1 LEU 348 HB3 0.06 0.06 0.09 -0.04 1.64 1.81 3n05A1 LEU 348 HG 0.04 -0.07 -0.11 -0.04 1.64 1.45 3n05A1 LEU 348 HD13 0.06 0.00 -0.13 -0.04 0.93 0.82 3n05A1 LEU 348 HD23 0.04 0.04 -0.23 -0.04 0.89 0.71 3n05A1 GLY 349 H 0.04 0.30 -0.02 -0.55 8.43 8.20 3n05A1 GLY 349 HA2 0.03 0.07 0.47 -0.51 4.01 4.07 3n05A1 GLY 349 HA3 0.03 0.12 0.81 -0.51 4.01 4.46 3n05A1 ALA 350 H 0.01 0.18 0.18 -0.55 8.40 8.23 3n05A1 ALA 350 HA -0.01 0.01 0.26 -0.75 4.34 3.84 3n05A1 ALA 350 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37 3n05A1 GLN 351 H -0.01 0.03 -0.20 -0.55 8.47 7.74 3n05A1 GLN 351 HA -0.08 0.10 0.41 -0.75 4.36 4.03 3n05A1 GLN 351 HB2 0.03 0.08 -0.07 -0.04 2.15 2.14 3n05A1 GLN 351 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 3n05A1 GLN 351 HG2 0.01 -0.00 0.04 -0.04 2.40 2.41 3n05A1 GLN 351 HG3 -0.01 -0.02 0.08 -0.04 2.39 2.40 3n05A1 GLN 351 HE21 0.03 0.07 0.06 -0.04 6.97 7.09 3n05A1 GLN 351 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 3n05A1 ASN 352 H 0.02 0.36 -0.42 -0.55 8.53 7.95 3n05A1 ASN 352 HA 0.23 0.10 0.57 -0.75 4.76 4.91 3n05A1 ASN 352 HB2 0.08 0.11 -0.02 -0.04 2.88 3.01 3n05A1 ASN 352 HB3 0.14 0.10 0.20 -0.04 2.79 3.18 3n05A1 ASN 352 HD21 0.06 -0.14 0.06 -0.04 7.03 6.97 3n05A1 ASN 352 HD22 0.06 0.56 0.15 -0.04 7.74 8.47 3n05A1 VAL 353 H -0.05 0.36 -0.36 -0.55 8.24 7.64 3n05A1 VAL 353 HA 0.10 0.19 1.06 -0.75 4.13 4.73 3n05A1 VAL 353 HB 0.04 -0.03 -0.09 -0.04 2.12 2.00 3n05A1 VAL 353 HG13 0.01 0.05 -0.23 -0.04 0.97 0.76 3n05A1 VAL 353 HG23 0.02 -0.04 -0.23 -0.04 0.95 0.66 3n05A1 TYR 354 H 0.13 0.49 0.24 -0.55 8.29 8.60 3n05A1 TYR 354 HA -0.03 0.21 0.98 -0.75 4.56 4.98 3n05A1 TYR 354 HB2 -0.38 0.02 0.17 -0.04 3.06 2.82 3n05A1 TYR 354 HB3 -0.14 -0.02 -0.03 -0.04 2.98 2.74 3n05A1 TYR 354 HD2 -0.12 0.04 -0.20 -0.04 7.15 6.83 3n05A1 TYR 354 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.79 3n05A1 GLY 355 H 0.09 0.64 0.23 -0.55 8.43 8.84 3n05A1 GLY 355 HA2 0.11 0.28 0.96 -0.51 4.01 4.85 3n05A1 GLY 355 HA3 0.19 -0.08 0.26 -0.51 4.01 3.87 3n05A1 VAL 356 H 0.10 0.49 0.35 -0.55 8.24 8.62 3n05A1 VAL 356 HA -0.12 0.31 0.99 -0.75 4.13 4.55 3n05A1 VAL 356 HB 0.02 -0.06 0.04 -0.04 2.12 2.08 3n05A1 VAL 356 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.60 3n05A1 VAL 356 HG23 0.00 0.02 -0.29 -0.04 0.95 0.63 3n05A1 SER 357 H -0.20 0.66 0.39 -0.55 8.46 8.76 3n05A1 SER 357 HA 0.21 0.23 0.99 -0.75 4.49 5.16 3n05A1 SER 357 HB2 0.37 -0.02 0.10 -0.04 3.95 4.35 3n05A1 SER 357 HB3 0.03 -0.01 0.22 -0.04 3.93 4.12 3n05A1 MET 358 H 0.22 0.18 0.08 -0.55 8.47 8.40 3n05A1 MET 358 HA -0.03 0.52 1.04 -0.75 4.52 5.30 3n05A1 MET 358 HB2 -0.38 -0.04 0.14 -0.04 2.15 1.82 3n05A1 MET 358 HB3 -0.18 -0.07 0.11 -0.04 2.03 1.85 3n05A1 MET 358 HG2 -0.08 0.07 -0.05 -0.04 2.63 2.53 3n05A1 MET 358 HG3 -0.07 -0.02 -0.43 -0.04 2.56 2.00 3n05A1 MET 358 HE3 -0.22 0.02 -0.01 -0.04 2.10 1.84 3n05A1 PRO 359 HA 0.06 0.04 0.50 -0.51 4.44 4.53 3n05A1 PRO 359 HB2 0.02 0.13 -0.03 -0.04 2.28 2.35 3n05A1 PRO 359 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 3n05A1 PRO 359 HG2 0.02 0.04 -0.03 -0.04 2.03 2.02 3n05A1 PRO 359 HG3 0.05 0.03 -0.09 -0.04 2.03 1.98 3n05A1 PRO 359 HD2 0.00 -0.04 0.05 -0.04 3.68 3.65 3n05A1 PRO 359 HD3 0.02 0.40 -0.24 -0.04 3.65 3.78 3n05A1 SER 360 H 0.01 0.07 0.22 -0.55 8.46 8.21 3n05A1 SER 360 HA -0.06 0.13 0.77 -0.75 4.49 4.57 3n05A1 SER 360 HB2 -0.09 0.12 0.12 -0.04 3.95 4.06 3n05A1 SER 360 HB3 -0.05 -0.10 0.09 -0.04 3.93 3.82 3n05A1 LYS 361 H -0.07 0.14 0.16 -0.55 8.42 8.10 3n05A1 LYS 361 HA 0.01 0.16 0.53 -0.75 4.32 4.26 3n05A1 LYS 361 HB2 0.07 -0.00 0.15 -0.04 1.87 2.05 3n05A1 LYS 361 HB3 0.21 -0.04 0.13 -0.04 1.79 2.04 3n05A1 LYS 361 HG2 -0.02 0.04 -0.09 -0.04 1.46 1.35 3n05A1 LYS 361 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 3n05A1 LYS 361 HD2 0.17 -0.00 0.01 -0.04 1.69 1.83 3n05A1 LYS 361 HD3 0.40 -0.01 -0.03 -0.04 1.68 2.00 3n05A1 LYS 361 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 3n05A1 LYS 361 HE3 0.06 0.01 -0.00 -0.04 2.99 3.02 3n05A1 TYR 362 H 0.14 -0.01 -0.06 -0.55 8.29 7.81 3n05A1 TYR 362 HA -0.02 0.25 0.59 -0.75 4.56 4.63 3n05A1 TYR 362 HB2 -0.07 -0.06 0.07 -0.04 3.06 2.96 3n05A1 TYR 362 HB3 -0.03 0.01 0.11 -0.04 2.98 3.03 3n05A1 TYR 362 HD2 -0.02 -0.08 -0.04 -0.04 7.15 6.96 3n05A1 TYR 362 HE2 0.01 0.01 -0.02 -0.04 6.85 6.82 3n05A1 SER 363 H 0.02 0.03 -0.47 -0.55 8.46 7.49 3n05A1 SER 363 HA 0.02 0.04 0.63 -0.75 4.49 4.43 3n05A1 SER 363 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 3n05A1 SER 363 HB3 0.02 -0.07 0.15 -0.04 3.93 3.98 3n05A1 SER 364 H -0.04 0.03 0.17 -0.55 8.46 8.08 3n05A1 SER 364 HA -0.00 0.22 0.22 -0.75 4.49 4.17 3n05A1 SER 364 HB2 0.10 -0.05 0.22 -0.04 3.95 4.19 3n05A1 SER 364 HB3 0.02 0.13 0.18 -0.04 3.93 4.22 3n05A1 ASP 365 H 0.06 0.14 0.22 -0.55 8.40 8.26 3n05A1 ASP 365 HA 0.00 0.24 0.85 -0.75 4.63 4.97 3n05A1 ASP 365 HB2 0.05 0.01 0.09 -0.04 2.71 2.81 3n05A1 ASP 365 HB3 0.03 0.05 0.10 -0.04 2.70 2.84 3n05A1 HIS 366 H 0.15 0.07 0.11 -0.55 8.41 8.19 3n05A1 HIS 366 HA -0.00 0.18 0.79 -0.75 4.63 4.84 3n05A1 HIS 366 HB2 -0.00 0.05 0.08 -0.04 3.26 3.35 3n05A1 HIS 366 HB3 -0.00 0.05 0.09 -0.04 3.20 3.30 3n05A1 HIS 366 HD2 0.00 0.05 -0.17 -0.04 6.97 6.80 3n05A1 HIS 366 HE1 0.01 0.04 0.03 -0.04 7.75 7.78 3n05A1 SER 367 H -0.41 -0.00 -0.30 -0.55 8.46 7.21 3n05A1 SER 367 HA -0.20 0.15 0.52 -0.75 4.49 4.21 3n05A1 SER 367 HB2 -0.12 0.11 -0.05 -0.04 3.95 3.85 3n05A1 SER 367 HB3 -0.10 0.15 -0.00 -0.04 3.93 3.94 3n05A1 LYS 368 H -0.04 0.18 -0.28 -0.55 8.42 7.73 3n05A1 LYS 368 HA 0.07 0.08 0.34 -0.75 4.32 4.05 3n05A1 LYS 368 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 3n05A1 LYS 368 HB3 0.04 0.07 -0.04 -0.04 1.79 1.82 3n05A1 LYS 368 HG2 0.08 0.01 -0.01 -0.04 1.46 1.50 3n05A1 LYS 368 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.43 3n05A1 LYS 368 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 3n05A1 LYS 368 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 3n05A1 LYS 368 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 3n05A1 LYS 368 HE3 0.01 0.03 0.08 -0.04 2.99 3.07 3n05A1 GLY 369 H 0.01 0.27 -0.36 -0.55 8.43 7.80 3n05A1 GLY 369 HA2 0.00 0.08 0.30 -0.51 4.01 3.88 3n05A1 GLY 369 HA3 0.01 0.09 0.30 -0.51 4.01 3.91 3n05A1 ASP 370 H -0.00 0.57 -0.16 -0.55 8.40 8.26 3n05A1 ASP 370 HA -0.03 0.01 0.37 -0.75 4.63 4.23 3n05A1 ASP 370 HB2 -0.00 0.14 0.16 -0.04 2.71 2.96 3n05A1 ASP 370 HB3 -0.00 0.01 0.04 -0.04 2.70 2.70 3n05A1 ALA 371 H -0.03 0.37 -0.37 -0.55 8.40 7.83 3n05A1 ALA 371 HA -0.06 -0.02 0.47 -0.75 4.34 3.98 3n05A1 ALA 371 HB3 0.12 0.04 -0.05 -0.04 1.41 1.48 3n05A1 ALA 372 H -0.17 0.43 -0.13 -0.55 8.40 7.99 3n05A1 ALA 372 HA -1.09 0.02 0.37 -0.75 4.34 2.88 3n05A1 ALA 372 HB3 -0.12 0.03 0.08 -0.04 1.41 1.36 3n05A1 GLU 373 H -0.13 0.63 -0.09 -0.55 8.60 8.46 3n05A1 GLU 373 HA -0.09 0.03 0.48 -0.75 4.29 3.96 3n05A1 GLU 373 HB2 -0.06 0.00 0.19 -0.04 2.09 2.18 3n05A1 GLU 373 HB3 -0.05 -0.00 -0.01 -0.04 1.99 1.89 3n05A1 GLU 373 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 3n05A1 GLU 373 HG3 -0.02 -0.09 -0.04 -0.04 2.34 2.14 3n05A1 LEU 374 H -0.12 0.57 -0.13 -0.55 8.37 8.14 3n05A1 LEU 374 HA -0.06 0.12 0.41 -0.75 4.35 4.07 3n05A1 LEU 374 HB2 -0.05 -0.08 0.17 -0.04 1.64 1.64 3n05A1 LEU 374 HB3 -0.09 0.11 0.23 -0.04 1.64 1.85 3n05A1 LEU 374 HG -0.04 0.04 -0.31 -0.04 1.64 1.30 3n05A1 LEU 374 HD13 -0.01 0.05 0.04 -0.04 0.93 0.97 3n05A1 LEU 374 HD23 -0.00 -0.04 -0.09 -0.04 0.89 0.72 3n05A1 ALA 375 H -0.27 0.51 -0.14 -0.55 8.40 7.95 3n05A1 ALA 375 HA -0.08 -0.03 0.43 -0.75 4.34 3.90 3n05A1 ALA 375 HB3 -0.37 0.05 0.08 -0.04 1.41 1.13 3n05A1 ARG 376 H -0.16 0.52 -0.15 -0.55 8.46 8.12 3n05A1 ARG 376 HA -0.05 -0.00 0.39 -0.75 4.34 3.92 3n05A1 ARG 376 HB2 -0.08 0.16 0.23 -0.04 1.90 2.17 3n05A1 ARG 376 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.68 3n05A1 ARG 376 HG2 -0.04 -0.04 0.06 -0.04 1.67 1.60 3n05A1 ARG 376 HG3 -0.10 0.14 0.07 -0.04 1.67 1.75 3n05A1 ARG 376 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 3n05A1 ARG 376 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.11 3n05A1 ARG 377 H -0.06 0.38 -0.21 -0.55 8.46 8.01 3n05A1 ARG 377 HA -0.03 0.11 0.65 -0.75 4.34 4.32 3n05A1 ARG 377 HB2 -0.03 0.03 -0.06 -0.04 1.90 1.80 3n05A1 ARG 377 HB3 -0.03 -0.09 -0.01 -0.04 1.80 1.63 3n05A1 ARG 377 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 3n05A1 ARG 377 HG3 -0.05 0.15 0.08 -0.04 1.67 1.81 3n05A1 ARG 377 HD2 -0.03 -0.24 -0.27 -0.04 3.22 2.63 3n05A1 ARG 377 HD3 -0.03 0.05 -0.43 -0.04 3.22 2.77 3n05A1 THR 378 H -0.04 0.27 -0.23 -0.55 8.28 7.72 3n05A1 THR 378 HA -0.02 0.20 0.95 -0.75 4.39 4.77 3n05A1 THR 378 HB -0.01 -0.06 -0.06 -0.04 4.32 4.16 3n05A1 THR 378 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.09 3n05A1 GLY 379 H -0.03 0.35 0.13 -0.55 8.43 8.34 3n05A1 GLY 379 HA2 -0.02 0.02 0.30 -0.51 4.01 3.79 3n05A1 GLY 379 HA3 -0.02 0.10 0.81 -0.51 4.01 4.38 3n05A1 LEU 380 H -0.03 0.18 0.20 -0.55 8.37 8.18 3n05A1 LEU 380 HA -0.06 0.31 0.36 -0.75 4.35 4.21 3n05A1 LEU 380 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.68 3n05A1 LEU 380 HB3 0.03 -0.12 -0.10 -0.04 1.64 1.40 3n05A1 LEU 380 HG -0.02 0.23 -0.15 -0.04 1.64 1.67 3n05A1 LEU 380 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 3n05A1 LEU 380 HD23 0.09 -0.04 -0.22 -0.04 0.89 0.68 3n05A1 ASN 381 H -0.21 0.62 0.31 -0.55 8.53 8.70 3n05A1 ASN 381 HA -0.06 0.07 0.80 -0.75 4.76 4.82 3n05A1 ASN 381 HB2 -0.78 -0.02 0.27 -0.04 2.88 2.31 3n05A1 ASN 381 HB3 -0.21 -0.04 0.08 -0.04 2.79 2.58 3n05A1 ASN 381 HD21 -0.48 0.21 0.15 -0.04 7.03 6.87 3n05A1 ASN 381 HD22 -1.80 -0.06 -0.10 -0.04 7.74 5.74 3n05A1 PHE 382 H 0.15 0.25 0.18 -0.55 8.34 8.38 3n05A1 PHE 382 HA 0.01 0.14 0.72 -0.75 4.62 4.73 3n05A1 PHE 382 HB2 -0.01 -0.00 -0.03 -0.04 3.15 3.07 3n05A1 PHE 382 HB3 -0.00 0.01 0.06 -0.04 3.06 3.09 3n05A1 PHE 382 HD2 0.01 0.00 -0.12 -0.04 7.28 7.13 3n05A1 PHE 382 HE2 0.02 -0.06 -0.15 -0.04 7.38 7.15 3n05A1 PHE 382 HZ 0.02 -0.05 -0.09 -0.04 7.32 7.17 3n05A1 ARG 383 H -0.66 0.45 0.33 -0.55 8.46 8.03 3n05A1 ARG 383 HA -0.32 0.08 0.45 -0.75 4.34 3.79 3n05A1 ARG 383 HB2 -0.10 -0.02 0.14 -0.04 1.90 1.87 3n05A1 ARG 383 HB3 -0.07 0.11 -0.18 -0.04 1.80 1.62 3n05A1 ARG 383 HG2 -0.12 0.05 -0.02 -0.04 1.67 1.54 3n05A1 ARG 383 HG3 -0.12 -0.08 -0.33 -0.04 1.67 1.11 3n05A1 ARG 383 HD2 -0.01 -0.05 -0.14 -0.04 3.22 2.98 3n05A1 ARG 383 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.08 3n05A1 THR 384 H -0.20 0.27 0.18 -0.55 8.28 7.97 3n05A1 THR 384 HA -0.20 0.20 1.06 -0.75 4.39 4.70 3n05A1 THR 384 HB -0.07 -0.01 0.12 -0.04 4.32 4.31 3n05A1 THR 384 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 3n05A1 VAL 385 H -0.07 0.50 0.22 -0.55 8.24 8.34 3n05A1 VAL 385 HA -0.03 0.12 0.66 -0.75 4.13 4.13 3n05A1 VAL 385 HB -0.02 0.02 -0.06 -0.04 2.12 2.03 3n05A1 VAL 385 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 3n05A1 VAL 385 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.77 3n05A1 SER 386 H -0.00 0.15 0.11 -0.55 8.46 8.17 3n05A1 SER 386 HA -0.00 0.17 0.67 -0.75 4.49 4.58 3n05A1 SER 386 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 3n05A1 SER 386 HB3 0.01 -0.01 0.14 -0.04 3.93 4.04 3n05A1 ILE 387 H -0.01 0.50 0.18 -0.55 8.25 8.37 3n05A1 ILE 387 HA 0.03 0.16 0.64 -0.75 4.18 4.26 3n05A1 ILE 387 HB 0.02 -0.06 0.08 -0.04 1.89 1.88 3n05A1 ILE 387 HG12 -0.04 0.16 -0.31 -0.04 1.49 1.26 3n05A1 ILE 387 HG13 -0.03 -0.08 -0.24 -0.04 1.21 0.83 3n05A1 ILE 387 HG23 -0.06 0.04 -0.11 -0.04 0.93 0.76 3n05A1 ILE 387 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 3n05A1 GLU 388 H 0.03 0.15 -0.21 -0.55 8.60 8.03 3n05A1 GLU 388 HA 0.11 -0.03 0.48 -0.75 4.29 4.10 3n05A1 GLU 388 HB2 0.03 0.04 0.04 -0.04 2.09 2.16 3n05A1 GLU 388 HB3 0.05 0.11 0.00 -0.04 1.99 2.11 3n05A1 GLU 388 HG2 0.10 0.04 -0.05 -0.04 2.34 2.39 3n05A1 GLU 388 HG3 0.07 -0.15 0.08 -0.04 2.34 2.30 3n05A1 PRO 389 HA 0.07 0.09 0.54 -0.51 4.44 4.63 3n05A1 PRO 389 HB2 0.04 0.08 -0.07 -0.04 2.28 2.29 3n05A1 PRO 389 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 3n05A1 PRO 389 HG2 0.04 0.10 0.04 -0.04 2.03 2.17 3n05A1 PRO 389 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 3n05A1 PRO 389 HD2 0.04 0.05 -0.24 -0.04 3.68 3.49 3n05A1 PRO 389 HD3 0.04 0.11 0.00 -0.04 3.65 3.77 3n05A1 MET 390 H 0.10 0.21 -0.25 -0.55 8.47 7.98 3n05A1 MET 390 HA 0.10 0.10 0.54 -0.75 4.52 4.51 3n05A1 MET 390 HB2 0.19 0.01 -0.06 -0.04 2.15 2.26 3n05A1 MET 390 HB3 0.13 0.04 0.06 -0.04 2.03 2.22 3n05A1 MET 390 HG2 0.09 0.07 0.10 -0.04 2.63 2.84 3n05A1 MET 390 HG3 0.07 0.04 0.02 -0.04 2.56 2.64 3n05A1 MET 390 HE3 0.02 0.03 -0.02 -0.04 2.10 2.10 3n05A1 PHE 391 H 0.25 0.51 -0.11 -0.55 8.34 8.44 3n05A1 PHE 391 HA 0.07 0.03 0.47 -0.75 4.62 4.44 3n05A1 PHE 391 HB2 0.02 0.06 0.09 -0.04 3.15 3.28 3n05A1 PHE 391 HB3 0.04 0.10 0.20 -0.04 3.06 3.35 3n05A1 PHE 391 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 3n05A1 PHE 391 HE2 -0.01 0.07 0.02 -0.04 7.38 7.42 3n05A1 PHE 391 HZ -0.03 0.01 0.01 -0.04 7.32 7.27 3n05A1 ASP 392 H 0.18 0.48 -0.12 -0.55 8.40 8.39 3n05A1 ASP 392 HA -0.06 -0.00 0.41 -0.75 4.63 4.22 3n05A1 ASP 392 HB2 0.06 0.13 0.12 -0.04 2.71 2.99 3n05A1 ASP 392 HB3 0.03 -0.01 0.02 -0.04 2.70 2.71 3n05A1 ALA 393 H 0.04 0.37 -0.23 -0.55 8.40 8.04 3n05A1 ALA 393 HA -0.04 0.03 0.40 -0.75 4.34 3.97 3n05A1 ALA 393 HB3 -0.03 0.04 0.11 -0.04 1.41 1.48 3n05A1 TYR 394 H 0.12 0.50 -0.20 -0.55 8.29 8.16 3n05A1 TYR 394 HA -0.06 0.08 0.52 -0.75 4.56 4.34 3n05A1 TYR 394 HB2 -0.12 0.13 0.19 -0.04 3.06 3.22 3n05A1 TYR 394 HB3 -0.11 -0.07 -0.05 -0.04 2.98 2.70 3n05A1 TYR 394 HD2 -0.02 0.13 -0.01 -0.04 7.15 7.20 3n05A1 TYR 394 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 3n05A1 MET 395 H -0.18 0.64 0.02 -0.55 8.47 8.41 3n05A1 MET 395 HA -0.13 -0.13 0.39 -0.75 4.52 3.89 3n05A1 MET 395 HB2 -0.28 0.10 0.17 -0.04 2.15 2.10 3n05A1 MET 395 HB3 -0.19 -0.03 0.07 -0.04 2.03 1.83 3n05A1 MET 395 HG2 -0.98 0.15 0.13 -0.04 2.63 1.88 3n05A1 MET 395 HG3 -1.13 -0.06 0.01 -0.04 2.56 1.34 3n05A1 MET 395 HE3 -0.04 0.03 0.08 -0.04 2.10 2.13 3n05A1 ALA 396 H -0.07 0.53 -0.29 -0.55 8.40 8.02 3n05A1 ALA 396 HA -0.04 0.00 0.48 -0.75 4.34 4.03 3n05A1 ALA 396 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3n05A1 SER 397 H -0.06 0.35 -0.10 -0.55 8.46 8.10 3n05A1 SER 397 HA -0.03 0.16 0.67 -0.75 4.49 4.53 3n05A1 SER 397 HB2 -0.05 -0.02 0.18 -0.04 3.95 4.02 3n05A1 SER 397 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.87 3n05A1 LEU 398 H -0.03 0.08 -0.48 -0.55 8.37 7.40 3n05A1 LEU 398 HA -0.00 0.18 0.85 -0.75 4.35 4.63 3n05A1 LEU 398 HB2 0.03 0.15 -0.07 -0.04 1.64 1.71 3n05A1 LEU 398 HB3 0.02 -0.09 -0.22 -0.04 1.64 1.31 3n05A1 LEU 398 HG 0.03 0.07 0.03 -0.04 1.64 1.73 3n05A1 LEU 398 HD13 0.07 -0.02 -0.20 -0.04 0.93 0.74 3n05A1 LEU 398 HD23 0.08 -0.03 -0.08 -0.04 0.89 0.82 3n05A1 GLY 399 H -0.04 0.30 0.13 -0.55 8.43 8.28 3n05A1 GLY 399 HA2 -0.04 0.04 0.43 -0.51 4.01 3.94 3n05A1 GLY 399 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 3n05A1 LEU 400 H -0.05 0.10 0.12 -0.55 8.37 7.99 3n05A1 LEU 400 HA -0.01 0.24 0.82 -0.75 4.35 4.65 3n05A1 LEU 400 HB2 -0.03 -0.04 -0.02 -0.04 1.64 1.50 3n05A1 LEU 400 HB3 -0.00 -0.10 -0.20 -0.04 1.64 1.29 3n05A1 LEU 400 HG -0.02 -0.04 -0.27 -0.04 1.64 1.27 3n05A1 LEU 400 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.72 3n05A1 LEU 400 HD23 0.00 0.05 -0.21 -0.04 0.89 0.69 3n05A1 THR 401 H 0.00 0.26 0.18 -0.55 8.28 8.17 3n05A1 THR 401 HA 0.01 0.17 0.90 -0.75 4.39 4.71 3n05A1 THR 401 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 3n05A1 THR 401 HG23 -0.00 0.03 -0.19 -0.04 1.22 1.02 3n05A1 GLY 402 H 0.01 0.21 0.14 -0.55 8.43 8.24 3n05A1 GLY 402 HA2 0.00 0.11 0.34 -0.51 4.01 3.95 3n05A1 GLY 402 HA3 0.01 0.09 0.39 -0.51 4.01 3.98 3n05A1 LEU 403 H 0.01 0.23 0.24 -0.55 8.37 8.30 3n05A1 LEU 403 HA 0.01 0.05 0.37 -0.75 4.35 4.03 3n05A1 LEU 403 HB2 0.01 0.04 0.17 -0.04 1.64 1.82 3n05A1 LEU 403 HB3 0.02 0.06 0.04 -0.04 1.64 1.71 3n05A1 LEU 403 HG 0.01 -0.03 0.07 -0.04 1.64 1.65 3n05A1 LEU 403 HD13 0.01 0.00 0.09 -0.04 0.93 0.99 3n05A1 LEU 403 HD23 0.02 0.02 0.03 -0.04 0.89 0.93 3n05A1 ALA 404 H 0.01 0.23 -0.09 -0.55 8.40 8.01 3n05A1 ALA 404 HA 0.01 0.10 0.49 -0.75 4.34 4.20 3n05A1 ALA 404 HB3 0.01 0.05 0.05 -0.04 1.41 1.47 3n05A1 GLU 405 H 0.02 0.24 -0.60 -0.55 8.60 7.71 3n05A1 GLU 405 HA 0.05 0.10 0.33 -0.75 4.29 4.02 3n05A1 GLU 405 HB2 0.09 0.05 -0.05 -0.04 2.09 2.15 3n05A1 GLU 405 HB3 0.03 -0.09 -0.52 -0.04 1.99 1.37 3n05A1 GLU 405 HG2 0.04 -0.12 -0.05 -0.04 2.34 2.16 3n05A1 GLU 405 HG3 0.07 0.04 -0.39 -0.04 2.34 2.02 3n05A1 GLU 406 H 0.03 0.35 -0.23 -0.55 8.60 8.20 3n05A1 GLU 406 HA 0.02 0.07 0.61 -0.75 4.29 4.24 3n05A1 GLU 406 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 3n05A1 GLU 406 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 3n05A1 GLU 406 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 3n05A1 GLU 406 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.31 3n05A1 ASN 407 H 0.02 0.42 -0.17 -0.55 8.53 8.25 3n05A1 ASN 407 HA 0.01 -0.05 0.47 -0.75 4.76 4.44 3n05A1 ASN 407 HB2 0.01 0.16 0.16 -0.04 2.88 3.18 3n05A1 ASN 407 HB3 0.01 -0.01 0.01 -0.04 2.79 2.75 3n05A1 ASN 407 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 3n05A1 ASN 407 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 3n05A1 LEU 408 H 0.02 0.31 -0.36 -0.55 8.37 7.80 3n05A1 LEU 408 HA -0.08 0.05 0.38 -0.75 4.35 3.94 3n05A1 LEU 408 HB2 -0.04 0.07 0.07 -0.04 1.64 1.70 3n05A1 LEU 408 HB3 0.11 0.17 0.09 -0.04 1.64 1.98 3n05A1 LEU 408 HG 0.05 -0.04 -0.25 -0.04 1.64 1.35 3n05A1 LEU 408 HD13 -0.56 0.00 -0.03 -0.04 0.93 0.30 3n05A1 LEU 408 HD23 -0.13 0.01 -0.00 -0.04 0.89 0.73 3n05A1 GLN 409 H 0.06 0.31 -0.27 -0.55 8.47 8.02 3n05A1 GLN 409 HA 0.01 0.01 0.34 -0.75 4.36 3.97 3n05A1 GLN 409 HB2 -0.01 0.27 0.20 -0.04 2.15 2.57 3n05A1 GLN 409 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 3n05A1 GLN 409 HG2 -0.09 -0.03 0.06 -0.04 2.40 2.31 3n05A1 GLN 409 HG3 -0.14 -0.05 0.08 -0.04 2.39 2.24 3n05A1 GLN 409 HE21 -0.59 0.03 0.03 -0.04 6.97 6.41 3n05A1 GLN 409 HE22 -0.55 -0.14 0.06 -0.04 7.69 7.02 3n05A1 SER 410 H -0.00 0.28 -0.24 -0.55 8.46 7.96 3n05A1 SER 410 HA -0.03 0.13 0.16 -0.75 4.49 3.99 3n05A1 SER 410 HB2 0.01 -0.13 0.01 -0.04 3.95 3.80 3n05A1 SER 410 HB3 0.04 -0.22 -0.09 -0.04 3.93 3.62 3n05A1 ARG 411 H -0.04 0.47 -0.08 -0.55 8.46 8.26 3n05A1 ARG 411 HA -0.03 0.01 0.49 -0.75 4.34 4.05 3n05A1 ARG 411 HB2 -0.08 0.12 0.12 -0.04 1.90 2.03 3n05A1 ARG 411 HB3 -0.07 0.02 0.00 -0.04 1.80 1.71 3n05A1 ARG 411 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 3n05A1 ARG 411 HG3 -0.02 0.03 0.02 -0.04 1.67 1.65 3n05A1 ARG 411 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 3n05A1 ARG 411 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 3n05A1 LEU 412 H -0.07 0.43 -0.34 -0.55 8.37 7.86 3n05A1 LEU 412 HA -0.04 0.07 0.53 -0.75 4.35 4.16 3n05A1 LEU 412 HB2 -0.03 0.21 0.15 -0.04 1.64 1.92 3n05A1 LEU 412 HB3 -0.00 -0.06 -0.01 -0.04 1.64 1.53 3n05A1 LEU 412 HG -0.11 0.22 -0.07 -0.04 1.64 1.65 3n05A1 LEU 412 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.89 3n05A1 LEU 412 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 3n05A1 ARG 413 H -0.10 0.38 -0.08 -0.55 8.46 8.10 3n05A1 ARG 413 HA -0.14 0.03 0.39 -0.75 4.34 3.87 3n05A1 ARG 413 HB2 -0.22 0.01 -0.05 -0.04 1.90 1.60 3n05A1 ARG 413 HB3 -0.42 0.02 -0.00 -0.04 1.80 1.36 3n05A1 ARG 413 HG2 -0.30 -0.03 0.05 -0.04 1.67 1.35 3n05A1 ARG 413 HG3 -0.18 0.20 0.10 -0.04 1.67 1.75 3n05A1 ARG 413 HD2 -0.30 0.03 0.08 -0.04 3.22 2.99 3n05A1 ARG 413 HD3 -1.66 -0.05 0.07 -0.04 3.22 1.54 3n05A1 GLY 414 H -0.07 0.45 -0.22 -0.55 8.43 8.05 3n05A1 GLY 414 HA2 -0.04 0.13 0.49 -0.51 4.01 4.08 3n05A1 GLY 414 HA3 -0.03 0.03 0.30 -0.51 4.01 3.79 3n05A1 THR 415 H -0.03 0.50 -0.19 -0.55 8.28 8.01 3n05A1 THR 415 HA -0.00 0.02 0.41 -0.75 4.39 4.06 3n05A1 THR 415 HB 0.01 0.09 0.15 -0.04 4.32 4.52 3n05A1 THR 415 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 3n05A1 THR 416 H -0.03 0.46 -0.28 -0.55 8.28 7.88 3n05A1 THR 416 HA -0.01 0.02 0.38 -0.75 4.39 4.03 3n05A1 THR 416 HB -0.06 0.07 0.11 -0.04 4.32 4.41 3n05A1 THR 416 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 3n05A1 LEU 417 H -0.04 0.58 -0.10 -0.55 8.37 8.27 3n05A1 LEU 417 HA 0.00 0.01 0.40 -0.75 4.35 4.00 3n05A1 LEU 417 HB2 -0.02 0.15 0.15 -0.04 1.64 1.88 3n05A1 LEU 417 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.51 3n05A1 LEU 417 HG -0.05 0.12 0.07 -0.04 1.64 1.74 3n05A1 LEU 417 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 3n05A1 LEU 417 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 3n05A1 MET 418 H -0.01 0.55 -0.21 -0.55 8.47 8.26 3n05A1 MET 418 HA 0.00 0.03 0.44 -0.75 4.52 4.24 3n05A1 MET 418 HB2 -0.01 0.20 0.12 -0.04 2.15 2.41 3n05A1 MET 418 HB3 -0.00 0.02 0.01 -0.04 2.03 2.02 3n05A1 MET 418 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.56 3n05A1 MET 418 HG3 -0.00 0.00 0.01 -0.04 2.56 2.53 3n05A1 MET 418 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 3n05A1 ALA 419 H 0.00 0.59 -0.13 -0.55 8.40 8.31 3n05A1 ALA 419 HA 0.00 0.03 0.40 -0.75 4.34 4.02 3n05A1 ALA 419 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 3n05A1 ILE 420 H 0.01 0.47 -0.20 -0.55 8.25 7.98 3n05A1 ILE 420 HA 0.01 0.04 0.48 -0.75 4.18 3.95 3n05A1 ILE 420 HB 0.03 0.08 0.09 -0.04 1.89 2.05 3n05A1 ILE 420 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 3n05A1 ILE 420 HG13 0.00 0.05 0.02 -0.04 1.21 1.25 3n05A1 ILE 420 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 3n05A1 ILE 420 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.68 3n05A1 SER 421 H 0.03 0.46 -0.22 -0.55 8.46 8.19 3n05A1 SER 421 HA 0.01 -0.09 0.41 -0.75 4.49 4.07 3n05A1 SER 421 HB2 0.05 0.30 -0.00 -0.04 3.95 4.25 3n05A1 SER 421 HB3 0.06 -0.02 -0.01 -0.04 3.93 3.92 3n05A1 ASN 422 H -0.00 0.44 -0.21 -0.55 8.53 8.21 3n05A1 ASN 422 HA 0.00 0.07 0.57 -0.75 4.76 4.65 3n05A1 ASN 422 HB2 -0.00 0.08 0.16 -0.04 2.88 3.08 3n05A1 ASN 422 HB3 -0.00 -0.04 -0.02 -0.04 2.79 2.68 3n05A1 ASN 422 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 3n05A1 ASN 422 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 3n05A1 GLN 423 H -0.02 0.34 -0.21 -0.55 8.47 8.04 3n05A1 GLN 423 HA -0.03 0.04 0.55 -0.75 4.36 4.16 3n05A1 GLN 423 HB2 -0.03 0.10 0.22 -0.04 2.15 2.40 3n05A1 GLN 423 HB3 -0.03 -0.04 -0.04 -0.04 2.02 1.87 3n05A1 GLN 423 HG2 -0.01 0.04 0.05 -0.04 2.40 2.44 3n05A1 GLN 423 HG3 -0.01 -0.07 0.02 -0.04 2.39 2.29 3n05A1 GLN 423 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 3n05A1 GLN 423 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 3n05A1 GLU 424 H -0.12 0.40 -0.03 -0.55 8.60 8.30 3n05A1 GLU 424 HA -0.17 0.13 0.39 -0.75 4.29 3.89 3n05A1 GLU 424 HB2 -0.37 0.01 -0.02 -0.04 2.09 1.66 3n05A1 GLU 424 HB3 -0.35 -0.01 0.03 -0.04 1.99 1.62 3n05A1 GLU 424 HG2 -0.06 -0.01 -0.10 -0.04 2.34 2.13 3n05A1 GLU 424 HG3 -0.06 0.00 -0.00 -0.04 2.34 2.24 3n05A1 GLY 425 H -0.18 0.33 -0.16 -0.55 8.43 7.88 3n05A1 GLY 425 HA2 -0.02 0.08 0.28 -0.51 4.01 3.83 3n05A1 GLY 425 HA3 -0.11 0.05 0.49 -0.51 4.01 3.93 3n05A1 HIS 426 H -0.16 0.05 0.11 -0.55 8.41 7.86 3n05A1 HIS 426 HA 0.02 0.26 0.67 -0.75 4.63 4.83 3n05A1 HIS 426 HB2 -0.05 -0.12 -0.19 -0.04 3.26 2.87 3n05A1 HIS 426 HB3 -0.03 -0.06 -0.37 -0.04 3.20 2.71 3n05A1 HIS 426 HD2 -0.15 -0.08 -0.27 -0.04 6.97 6.43 3n05A1 HIS 426 HE1 -0.91 0.03 -0.14 -0.04 7.75 6.68 3n05A1 ILE 427 H 0.04 0.56 0.32 -0.55 8.25 8.62 3n05A1 ILE 427 HA -0.15 0.14 0.95 -0.75 4.18 4.36 3n05A1 ILE 427 HB -0.10 0.03 0.18 -0.04 1.89 1.96 3n05A1 ILE 427 HG12 -1.00 0.03 -0.03 -0.04 1.49 0.46 3n05A1 ILE 427 HG13 -0.73 0.06 -0.03 -0.04 1.21 0.48 3n05A1 ILE 427 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.70 3n05A1 ILE 427 HD13 -0.64 -0.00 -0.06 -0.04 0.88 0.14 3n05A1 VAL 428 H -0.03 0.16 0.11 -0.55 8.24 7.93 3n05A1 VAL 428 HA 0.01 0.27 0.73 -0.75 4.13 4.40 3n05A1 VAL 428 HB -0.02 -0.13 0.11 -0.04 2.12 2.04 3n05A1 VAL 428 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 3n05A1 VAL 428 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 3n05A1 LEU 429 H 0.02 0.49 0.40 -0.55 8.37 8.73 3n05A1 LEU 429 HA 0.02 0.25 1.11 -0.75 4.35 4.98 3n05A1 LEU 429 HB2 0.04 -0.09 0.11 -0.04 1.64 1.66 3n05A1 LEU 429 HB3 0.04 -0.00 0.02 -0.04 1.64 1.66 3n05A1 LEU 429 HG 0.04 0.04 -0.08 -0.04 1.64 1.61 3n05A1 LEU 429 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 3n05A1 LEU 429 HD23 0.08 0.03 -0.16 -0.04 0.89 0.80 3n05A1 ALA 430 H -0.04 0.67 0.28 -0.55 8.40 8.77 3n05A1 ALA 430 HA 0.00 0.18 0.76 -0.75 4.34 4.53 3n05A1 ALA 430 HB3 -0.13 0.01 -0.03 -0.04 1.41 1.22 3n05A1 PRO 431 HA 0.02 0.14 0.31 -0.51 4.44 4.41 3n05A1 PRO 431 HB2 0.02 -0.16 -0.02 -0.04 2.28 2.08 3n05A1 PRO 431 HB3 0.03 0.06 0.01 -0.04 2.02 2.07 3n05A1 PRO 431 HG2 0.08 -0.10 -0.04 -0.04 2.03 1.93 3n05A1 PRO 431 HG3 0.10 0.10 0.06 -0.04 2.03 2.25 3n05A1 PRO 431 HD2 0.08 0.01 0.19 -0.04 3.68 3.93 3n05A1 PRO 431 HD3 0.06 0.39 0.37 -0.04 3.65 4.43 3n05A1 GLY 432 H 0.17 0.19 -0.38 -0.55 8.43 7.86 3n05A1 GLY 432 HA2 0.01 -0.10 0.27 -0.51 4.01 3.68 3n05A1 GLY 432 HA3 0.00 0.11 0.18 -0.51 4.01 3.79 3n05A1 ASN 433 H -0.04 -0.04 0.15 -0.55 8.53 8.04 3n05A1 ASN 433 HA -0.08 0.47 0.67 -0.75 4.76 5.06 3n05A1 ASN 433 HB2 -0.07 0.17 0.20 -0.04 2.88 3.13 3n05A1 ASN 433 HB3 -0.09 0.08 0.06 -0.04 2.79 2.80 3n05A1 ASN 433 HD21 -0.06 0.00 0.05 -0.04 7.03 6.98 3n05A1 ASN 433 HD22 -0.10 0.12 0.06 -0.04 7.74 7.78 3n05A1 LYS 434 H -0.11 0.69 0.07 -0.55 8.42 8.52 3n05A1 LYS 434 HA -0.09 0.35 0.29 -0.75 4.32 4.12 3n05A1 LYS 434 HB2 -0.26 -0.05 -0.47 -0.04 1.87 1.05 3n05A1 LYS 434 HB3 -0.47 -0.22 -0.49 -0.04 1.79 0.57 3n05A1 LYS 434 HG2 -0.22 -0.06 -0.18 -0.04 1.46 0.96 3n05A1 LYS 434 HG3 -0.07 0.17 -0.00 -0.04 1.46 1.51 3n05A1 LYS 434 HD2 -0.45 0.11 -0.23 -0.04 1.69 1.08 3n05A1 LYS 434 HD3 -1.56 -0.13 -0.21 -0.04 1.68 -0.26 3n05A1 LYS 434 HE2 -0.33 -0.01 -0.10 -0.04 2.99 2.52 3n05A1 LYS 434 HE3 -0.28 -0.00 -0.03 -0.04 2.99 2.63 3n05A1 SER 435 H 0.09 -0.01 -0.11 -0.55 8.46 7.88 3n05A1 SER 435 HA 0.26 0.15 0.41 -0.75 4.49 4.56 3n05A1 SER 435 HB2 0.17 -0.00 0.10 -0.04 3.95 4.17 3n05A1 SER 435 HB3 0.29 0.12 0.02 -0.04 3.93 4.31 3n05A1 GLU 436 H 0.06 0.05 -0.21 -0.55 8.60 7.96 3n05A1 GLU 436 HA 0.15 0.05 0.36 -0.75 4.29 4.10 3n05A1 GLU 436 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 3n05A1 GLU 436 HB3 0.09 0.14 -0.08 -0.04 1.99 2.10 3n05A1 GLU 436 HG2 0.26 0.06 -0.03 -0.04 2.34 2.59 3n05A1 GLU 436 HG3 0.16 -0.16 0.02 -0.04 2.34 2.31 3n05A1 LEU 437 H -0.11 0.41 -0.23 -0.55 8.37 7.89 3n05A1 LEU 437 HA -0.27 0.07 0.33 -0.75 4.35 3.71 3n05A1 LEU 437 HB2 -0.22 0.08 0.04 -0.04 1.64 1.49 3n05A1 LEU 437 HB3 -0.34 0.07 -0.14 -0.04 1.64 1.20 3n05A1 LEU 437 HG -0.63 0.02 -0.05 -0.04 1.64 0.94 3n05A1 LEU 437 HD13 -0.83 -0.02 -0.20 -0.04 0.93 -0.16 3n05A1 LEU 437 HD23 -0.53 0.04 -0.10 -0.04 0.89 0.27 3n05A1 ALA 438 H -0.04 0.30 -0.32 -0.55 8.40 7.80 3n05A1 ALA 438 HA -0.33 0.11 0.38 -0.75 4.34 3.74 3n05A1 ALA 438 HB3 0.25 -0.00 0.08 -0.04 1.41 1.70 3n05A1 VAL 439 H -0.14 0.24 -0.15 -0.55 8.24 7.64 3n05A1 VAL 439 HA -0.14 0.23 0.34 -0.75 4.13 3.80 3n05A1 VAL 439 HB -0.41 -0.01 0.06 -0.04 2.12 1.72 3n05A1 VAL 439 HG13 -0.16 -0.01 -0.06 -0.04 0.97 0.70 3n05A1 VAL 439 HG23 -0.79 0.04 -0.03 -0.04 0.95 0.12 3n05A1 GLY 440 H -0.19 0.18 -0.57 -0.55 8.43 7.31 3n05A1 GLY 440 HA2 -0.15 0.05 0.24 -0.51 4.01 3.64 3n05A1 GLY 440 HA3 -0.13 0.04 0.36 -0.51 4.01 3.77 3n05A1 TYR 441 H -0.03 0.43 -0.02 -0.55 8.29 8.12 3n05A1 TYR 441 HA -0.01 0.04 0.23 -0.75 4.56 4.05 3n05A1 TYR 441 HB2 0.01 -0.10 0.09 -0.04 3.06 3.01 3n05A1 TYR 441 HB3 0.02 0.05 -0.09 -0.04 2.98 2.91 3n05A1 TYR 441 HD2 0.04 -0.05 -0.05 -0.04 7.15 7.04 3n05A1 TYR 441 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.72 3n05A1 SER 442 H 0.14 0.07 0.12 -0.55 8.46 8.25 3n05A1 SER 442 HA 0.05 0.07 0.42 -0.75 4.49 4.28 3n05A1 SER 442 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 3n05A1 SER 442 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 3n05A1 THR 443 H 0.05 0.12 0.19 -0.55 8.28 8.09 3n05A1 THR 443 HA 0.06 0.23 0.61 -0.75 4.39 4.53 3n05A1 THR 443 HB 0.09 0.03 0.11 -0.04 4.32 4.51 3n05A1 THR 443 HG23 0.08 0.05 0.09 -0.04 1.22 1.40 3n05A1 LEU 444 H 0.05 0.08 0.06 -0.55 8.37 8.02 3n05A1 LEU 444 HA 0.05 0.02 0.33 -0.75 4.35 4.01 3n05A1 LEU 444 HB2 0.04 0.30 -0.39 -0.04 1.64 1.55 3n05A1 LEU 444 HB3 0.08 0.00 0.09 -0.04 1.64 1.78 3n05A1 LEU 444 HG 0.02 -0.02 -0.17 -0.04 1.64 1.43 3n05A1 LEU 444 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 3n05A1 LEU 444 HD23 0.03 -0.02 0.06 -0.04 0.89 0.92 3n05A1 TYR 445 H 0.15 0.02 -0.56 -0.55 8.29 7.34 3n05A1 TYR 445 HA -0.00 0.22 0.72 -0.75 4.56 4.75 3n05A1 TYR 445 HB2 0.01 -0.00 -0.13 -0.04 3.06 2.89 3n05A1 TYR 445 HB3 0.01 0.05 0.03 -0.04 2.98 3.04 3n05A1 TYR 445 HD2 0.00 0.09 -0.06 -0.04 7.15 7.14 3n05A1 TYR 445 HE2 0.01 -0.00 -0.16 -0.04 6.85 6.66 3n05A1 GLY 446 H 0.05 -0.10 -0.06 -0.55 8.43 7.78 3n05A1 GLY 446 HA2 0.02 -0.06 0.28 -0.51 4.01 3.73 3n05A1 GLY 446 HA3 -0.01 0.21 0.51 -0.51 4.01 4.20 3n05A1 ASP 447 H 0.08 -0.12 -0.01 -0.55 8.40 7.80 3n05A1 ASP 447 HA 0.06 0.24 0.52 -0.75 4.63 4.69 3n05A1 ASP 447 HB2 0.18 -0.00 0.02 -0.04 2.71 2.86 3n05A1 ASP 447 HB3 0.27 0.02 0.00 -0.04 2.70 2.95 3n05A1 SER 448 H 0.05 -0.15 -0.15 -0.55 8.46 7.67 3n05A1 SER 448 HA -0.05 0.18 0.37 -0.75 4.49 4.23 3n05A1 SER 448 HB2 0.05 -0.10 0.06 -0.04 3.95 3.92 3n05A1 SER 448 HB3 0.01 -0.09 -0.04 -0.04 3.93 3.76 3n05A1 VAL 449 H -0.04 0.07 -0.65 -0.55 8.24 7.06 3n05A1 VAL 449 HA -0.07 0.16 0.77 -0.75 4.13 4.23 3n05A1 VAL 449 HB -0.03 0.10 0.10 -0.04 2.12 2.25 3n05A1 VAL 449 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.84 3n05A1 VAL 449 HG23 -0.02 -0.07 -0.08 -0.04 0.95 0.74 3n05A1 GLY 450 H -0.08 0.19 0.10 -0.55 8.43 8.09 3n05A1 GLY 450 HA2 -0.05 -0.07 0.23 -0.51 4.01 3.61 3n05A1 GLY 450 HA3 -0.10 0.13 0.51 -0.51 4.01 4.04 3n05A1 ALA 451 H -0.03 0.46 0.24 -0.55 8.40 8.52 3n05A1 ALA 451 HA -0.01 0.20 0.89 -0.75 4.34 4.66 3n05A1 ALA 451 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 3n05A1 TYR 452 H -0.00 0.20 0.24 -0.55 8.29 8.18 3n05A1 TYR 452 HA -0.31 0.39 0.65 -0.75 4.56 4.54 3n05A1 TYR 452 HB2 -0.52 0.05 -0.21 -0.04 3.06 2.35 3n05A1 TYR 452 HB3 -0.18 -0.07 -0.00 -0.04 2.98 2.69 3n05A1 TYR 452 HD2 -0.80 0.01 -0.14 -0.04 7.15 6.19 3n05A1 TYR 452 HE2 -0.19 -0.03 -0.28 -0.04 6.85 6.31 3n05A1 GLY 453 H -0.75 0.78 0.18 -0.55 8.43 8.10 3n05A1 GLY 453 HA2 -0.08 0.31 1.02 -0.51 4.01 4.74 3n05A1 GLY 453 HA3 -0.09 0.03 0.25 -0.51 4.01 3.69 3n05A1 PRO 454 HA -0.01 0.02 0.22 -0.51 4.44 4.16 3n05A1 PRO 454 HB2 -0.00 -0.03 -0.06 -0.04 2.28 2.15 3n05A1 PRO 454 HB3 0.06 0.09 0.03 -0.04 2.02 2.16 3n05A1 PRO 454 HG2 0.06 0.03 -0.02 -0.04 2.03 2.05 3n05A1 PRO 454 HG3 0.21 0.08 -0.05 -0.04 2.03 2.23 3n05A1 PRO 454 HD2 0.00 0.15 0.10 -0.04 3.68 3.89 3n05A1 PRO 454 HD3 0.02 0.36 0.08 -0.04 3.65 4.07 3n05A1 ILE 455 H -0.05 0.24 -0.30 -0.55 8.25 7.59 3n05A1 ILE 455 HA -0.07 0.24 0.97 -0.75 4.18 4.56 3n05A1 ILE 455 HB -0.06 -0.14 0.13 -0.04 1.89 1.77 3n05A1 ILE 455 HG12 -0.03 0.02 -0.13 -0.04 1.49 1.30 3n05A1 ILE 455 HG13 -0.04 0.22 -0.44 -0.04 1.21 0.91 3n05A1 ILE 455 HG23 -0.05 0.00 -0.19 -0.04 0.93 0.66 3n05A1 ILE 455 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.70 3n05A1 LYS 456 H -0.10 0.48 -0.23 -0.55 8.42 8.02 3n05A1 LYS 456 HA -0.11 0.17 0.15 -0.75 4.32 3.77 3n05A1 LYS 456 HB2 -0.12 -0.01 -0.07 -0.04 1.87 1.63 3n05A1 LYS 456 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.77 3n05A1 LYS 456 HG2 -0.14 0.03 -0.15 -0.04 1.46 1.16 3n05A1 LYS 456 HG3 -0.08 -0.07 -0.47 -0.04 1.46 0.79 3n05A1 LYS 456 HD2 0.07 0.12 -0.21 -0.04 1.69 1.62 3n05A1 LYS 456 HD3 -0.12 -0.14 -0.20 -0.04 1.68 1.17 3n05A1 LYS 456 HE2 -0.03 -0.14 -0.21 -0.04 2.99 2.57 3n05A1 LYS 456 HE3 -0.02 -0.02 -0.13 -0.04 2.99 2.77 3n05A1 ASP 457 H -0.10 0.19 -0.50 -0.55 8.40 7.44 3n05A1 ASP 457 HA -0.15 0.18 0.77 -0.75 4.63 4.67 3n05A1 ASP 457 HB2 -0.08 0.13 -0.11 -0.04 2.71 2.61 3n05A1 ASP 457 HB3 -0.08 0.09 0.11 -0.04 2.70 2.78 3n05A1 VAL 458 H -0.13 0.57 -0.19 -0.55 8.24 7.94 3n05A1 VAL 458 HA -0.13 0.15 0.87 -0.75 4.13 4.27 3n05A1 VAL 458 HB -0.07 0.08 0.13 -0.04 2.12 2.22 3n05A1 VAL 458 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.77 3n05A1 VAL 458 HG23 -0.06 0.01 -0.14 -0.04 0.95 0.72 3n05A1 TYR 459 H -0.06 0.22 0.11 -0.55 8.29 8.01 3n05A1 TYR 459 HA -0.02 -0.03 0.55 -0.75 4.56 4.31 3n05A1 TYR 459 HB2 -0.00 0.01 0.10 -0.04 3.06 3.13 3n05A1 TYR 459 HB3 0.01 -0.12 0.07 -0.04 2.98 2.90 3n05A1 TYR 459 HD2 0.01 -0.08 -0.03 -0.04 7.15 7.00 3n05A1 TYR 459 HE2 0.01 0.08 -0.11 -0.04 6.85 6.79 3n05A1 LYS 460 H 0.09 0.14 0.20 -0.55 8.42 8.29 3n05A1 LYS 460 HA -0.24 0.14 0.40 -0.75 4.32 3.87 3n05A1 LYS 460 HB2 -0.34 0.00 0.17 -0.04 1.87 1.66 3n05A1 LYS 460 HB3 -0.34 -0.00 0.12 -0.04 1.79 1.53 3n05A1 LYS 460 HG2 -1.80 0.05 0.02 -0.04 1.46 -0.31 3n05A1 LYS 460 HG3 -0.57 0.00 -0.08 -0.04 1.46 0.77 3n05A1 LYS 460 HD2 -0.54 -0.02 0.08 -0.04 1.69 1.16 3n05A1 LYS 460 HD3 -0.42 0.00 0.06 -0.04 1.68 1.27 3n05A1 LYS 460 HE2 -0.42 0.05 0.03 -0.04 2.99 2.60 3n05A1 LYS 460 HE3 -0.57 0.02 0.03 -0.04 2.99 2.43 3n05A1 THR 461 H 0.08 0.11 -0.16 -0.55 8.28 7.76 3n05A1 THR 461 HA 0.27 0.11 0.41 -0.75 4.39 4.43 3n05A1 THR 461 HB 0.09 -0.03 0.00 -0.04 4.32 4.34 3n05A1 THR 461 HG23 0.09 0.04 -0.09 -0.04 1.22 1.22 3n05A1 SER 462 H 0.09 0.19 -0.38 -0.55 8.46 7.82 3n05A1 SER 462 HA 0.08 0.00 0.52 -0.75 4.49 4.33 3n05A1 SER 462 HB2 0.10 0.00 0.04 -0.04 3.95 4.05 3n05A1 SER 462 HB3 0.05 0.00 0.03 -0.04 3.93 3.97 3n05A1 ILE 463 H -0.07 0.27 -0.25 -0.55 8.25 7.65 3n05A1 ILE 463 HA -0.04 0.11 0.43 -0.75 4.18 3.93 3n05A1 ILE 463 HB -0.33 0.04 0.17 -0.04 1.89 1.72 3n05A1 ILE 463 HG12 -0.12 0.03 -0.04 -0.04 1.49 1.32 3n05A1 ILE 463 HG13 -0.07 0.03 -0.05 -0.04 1.21 1.08 3n05A1 ILE 463 HG23 -0.29 -0.00 -0.21 -0.04 0.93 0.39 3n05A1 ILE 463 HD13 -0.11 0.04 -0.23 -0.04 0.88 0.55 3n05A1 PHE 464 H -0.24 0.39 -0.05 -0.55 8.34 7.89 3n05A1 PHE 464 HA 0.02 0.06 0.49 -0.75 4.62 4.45 3n05A1 PHE 464 HB2 0.02 0.09 0.14 -0.04 3.15 3.35 3n05A1 PHE 464 HB3 0.02 0.04 0.03 -0.04 3.06 3.10 3n05A1 PHE 464 HD2 -0.01 -0.02 0.07 -0.04 7.28 7.29 3n05A1 PHE 464 HE2 -0.06 -0.00 0.04 -0.04 7.38 7.32 3n05A1 PHE 464 HZ -0.02 -0.03 0.04 -0.04 7.32 7.28 3n05A1 ARG 465 H 0.18 0.29 -0.22 -0.55 8.46 8.16 3n05A1 ARG 465 HA 0.14 0.04 0.34 -0.75 4.34 4.11 3n05A1 ARG 465 HB2 0.11 0.10 0.16 -0.04 1.90 2.22 3n05A1 ARG 465 HB3 0.09 0.05 0.10 -0.04 1.80 2.00 3n05A1 ARG 465 HG2 0.08 -0.02 -0.02 -0.04 1.67 1.67 3n05A1 ARG 465 HG3 0.09 0.01 0.05 -0.04 1.67 1.78 3n05A1 ARG 465 HD2 0.06 0.02 -0.01 -0.04 3.22 3.24 3n05A1 ARG 465 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.18 3n05A1 LEU 466 H 0.11 0.43 -0.33 -0.55 8.37 8.03 3n05A1 LEU 466 HA 0.19 0.03 0.51 -0.75 4.35 4.32 3n05A1 LEU 466 HB2 0.12 0.08 0.15 -0.04 1.64 1.95 3n05A1 LEU 466 HB3 0.30 0.01 -0.03 -0.04 1.64 1.88 3n05A1 LEU 466 HG 0.06 0.02 0.03 -0.04 1.64 1.71 3n05A1 LEU 466 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.81 3n05A1 LEU 466 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 3n05A1 ALA 467 H 0.12 0.56 -0.01 -0.55 8.40 8.52 3n05A1 ALA 467 HA 0.11 0.06 0.52 -0.75 4.34 4.28 3n05A1 ALA 467 HB3 0.08 0.01 0.10 -0.04 1.41 1.57 3n05A1 GLU 468 H 0.13 0.64 -0.03 -0.55 8.60 8.80 3n05A1 GLU 468 HA 0.05 0.03 0.36 -0.75 4.29 3.97 3n05A1 GLU 468 HB2 0.12 0.09 0.09 -0.04 2.09 2.35 3n05A1 GLU 468 HB3 0.08 -0.01 -0.03 -0.04 1.99 1.98 3n05A1 GLU 468 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 3n05A1 GLU 468 HG3 0.11 -0.03 0.04 -0.04 2.34 2.42 3n05A1 TRP 469 H 0.27 0.39 -0.29 -0.55 7.97 7.80 3n05A1 TRP 469 HA -0.03 0.02 0.48 -0.75 4.62 4.33 3n05A1 TRP 469 HB2 -0.01 -0.03 0.11 -0.04 3.23 3.27 3n05A1 TRP 469 HB3 -0.04 0.13 0.14 -0.04 3.23 3.41 3n05A1 TRP 469 HD1 -0.02 -0.00 0.01 -0.04 7.22 7.17 3n05A1 TRP 469 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.14 3n05A1 TRP 469 HE3 -0.35 0.17 -0.12 -0.04 7.59 7.24 3n05A1 TRP 469 HZ2 -0.04 0.03 -0.01 -0.04 7.44 7.38 3n05A1 TRP 469 HZ3 -1.15 0.05 -0.06 -0.04 7.13 5.92 3n05A1 TRP 469 HH2 -0.12 0.09 -0.03 -0.04 7.19 7.09 3n05A1 ARG 470 H 0.09 0.43 -0.29 -0.55 8.46 8.15 3n05A1 ARG 470 HA -0.95 0.04 0.38 -0.75 4.34 3.05 3n05A1 ARG 470 HB2 -0.02 0.20 0.22 -0.04 1.90 2.26 3n05A1 ARG 470 HB3 -0.10 -0.02 0.08 -0.04 1.80 1.72 3n05A1 ARG 470 HG2 -0.66 -0.03 0.01 -0.04 1.67 0.95 3n05A1 ARG 470 HG3 -0.29 -0.00 -0.04 -0.04 1.67 1.30 3n05A1 ARG 470 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.10 3n05A1 ARG 470 HD3 -0.21 -0.03 -0.17 -0.04 3.22 2.76 3n05A1 ASN 471 H -0.11 0.60 0.06 -0.55 8.53 8.53 3n05A1 ASN 471 HA -0.13 0.04 0.55 -0.75 4.76 4.46 3n05A1 ASN 471 HB2 -0.05 0.09 0.13 -0.04 2.88 3.00 3n05A1 ASN 471 HB3 -0.07 -0.00 -0.02 -0.04 2.79 2.66 3n05A1 ASN 471 HD21 -0.01 0.54 -0.01 -0.04 7.03 7.51 3n05A1 ASN 471 HD22 -0.01 -0.09 -0.05 -0.04 7.74 7.54 3n05A1 ARG 472 H -0.21 0.38 -0.37 -0.55 8.46 7.71 3n05A1 ARG 472 HA -0.14 0.00 0.46 -0.75 4.34 3.91 3n05A1 ARG 472 HB2 -0.11 0.00 0.19 -0.04 1.90 1.94 3n05A1 ARG 472 HB3 -0.27 0.00 0.08 -0.04 1.80 1.57 3n05A1 ARG 472 HG2 -0.08 0.00 0.00 -0.04 1.67 1.55 3n05A1 ARG 472 HG3 -0.07 -0.02 0.07 -0.04 1.67 1.61 3n05A1 ARG 472 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.14 3n05A1 ARG 472 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3n05A1 ALA 473 H -0.69 0.49 -0.16 -0.55 8.40 7.50 3n05A1 ALA 473 HA -0.42 -0.01 0.43 -0.75 4.34 3.59 3n05A1 ALA 473 HB3 -1.16 0.03 0.11 -0.04 1.41 0.35 3n05A1 ALA 474 H -0.30 0.38 -0.21 -0.55 8.40 7.73 3n05A1 ALA 474 HA -0.14 0.04 0.44 -0.75 4.34 3.93 3n05A1 ALA 474 HB3 -0.12 0.04 -0.19 -0.04 1.41 1.09 3n05A1 ALA 475 H -0.13 0.38 -0.07 -0.55 8.40 8.02 3n05A1 ALA 475 HA -0.07 0.12 0.33 -0.75 4.34 3.97 3n05A1 ALA 475 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 3n05A1 GLU 476 H -0.13 0.44 -0.27 -0.55 8.60 8.10 3n05A1 GLU 476 HA -0.05 -0.03 0.43 -0.75 4.29 3.89 3n05A1 GLU 476 HB2 -0.12 0.16 0.12 -0.04 2.09 2.20 3n05A1 GLU 476 HB3 -0.05 -0.04 -0.00 -0.04 1.99 1.86 3n05A1 GLU 476 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.26 3n05A1 GLU 476 HG3 -0.09 0.10 0.07 -0.04 2.34 2.37 3n05A1 ARG 477 H -0.08 0.43 -0.42 -0.55 8.46 7.83 3n05A1 ARG 477 HA -0.03 0.16 0.91 -0.75 4.34 4.62 3n05A1 ARG 477 HB2 -0.05 0.10 0.14 -0.04 1.90 2.05 3n05A1 ARG 477 HB3 -0.03 -0.04 0.24 -0.04 1.80 1.93 3n05A1 ARG 477 HG2 -0.03 -0.04 -0.23 -0.04 1.67 1.32 3n05A1 ARG 477 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.59 3n05A1 ARG 477 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.19 3n05A1 ARG 477 HD3 -0.01 0.09 0.11 -0.04 3.22 3.36 3n05A1 GLY 478 H -0.04 0.46 -0.25 -0.55 8.43 8.05 3n05A1 GLY 478 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.78 3n05A1 GLY 478 HA3 -0.03 -0.02 0.25 -0.51 4.01 3.70 3n05A1 GLN 479 H -0.05 0.27 -0.61 -0.55 8.47 7.54 3n05A1 GLN 479 HA -0.03 0.04 0.49 -0.75 4.36 4.10 3n05A1 GLN 479 HB2 -0.06 -0.06 -0.03 -0.04 2.15 1.95 3n05A1 GLN 479 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.99 3n05A1 GLN 479 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.33 3n05A1 GLN 479 HG3 -0.04 0.17 0.02 -0.04 2.39 2.49 3n05A1 GLN 479 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 3n05A1 GLN 479 HE22 -0.03 0.04 0.06 -0.04 7.69 7.72 3n05A1 THR 480 H -0.03 0.10 0.11 -0.55 8.28 7.91 3n05A1 THR 480 HA -0.04 0.07 0.36 -0.75 4.39 4.02 3n05A1 THR 480 HB -0.03 0.12 0.08 -0.04 4.32 4.45 3n05A1 THR 480 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 3n05A1 PRO 481 HA -0.08 0.08 0.60 -0.51 4.44 4.53 3n05A1 PRO 481 HB2 -0.05 -0.03 0.03 -0.04 2.28 2.19 3n05A1 PRO 481 HB3 -0.07 0.06 0.20 -0.04 2.02 2.16 3n05A1 PRO 481 HG2 -0.04 -0.03 0.10 -0.04 2.03 2.02 3n05A1 PRO 481 HG3 -0.05 0.00 0.09 -0.04 2.03 2.03 3n05A1 PRO 481 HD2 -0.04 0.04 0.20 -0.04 3.68 3.84 3n05A1 PRO 481 HD3 -0.06 0.26 0.15 -0.04 3.65 3.96 3n05A1 PRO 482 HA -0.03 0.21 0.14 -0.51 4.44 4.25 3n05A1 PRO 482 HB2 0.00 -0.08 -0.11 -0.04 2.28 2.05 3n05A1 PRO 482 HB3 -0.01 0.10 0.02 -0.04 2.02 2.09 3n05A1 PRO 482 HG2 -0.04 -0.06 -0.01 -0.04 2.03 1.88 3n05A1 PRO 482 HG3 -0.04 0.16 0.06 -0.04 2.03 2.17 3n05A1 PRO 482 HD2 -0.07 -0.08 0.07 -0.04 3.68 3.56 3n05A1 PRO 482 HD3 -0.09 0.21 0.27 -0.04 3.65 4.00 3n05A1 ILE 483 H -0.02 0.08 -0.21 -0.55 8.25 7.55 3n05A1 ILE 483 HA -0.00 0.20 0.69 -0.75 4.18 4.31 3n05A1 ILE 483 HB 0.01 -0.04 0.02 -0.04 1.89 1.83 3n05A1 ILE 483 HG12 0.03 0.01 -0.31 -0.04 1.49 1.17 3n05A1 ILE 483 HG13 0.02 0.01 -0.29 -0.04 1.21 0.90 3n05A1 ILE 483 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 3n05A1 ILE 483 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.84 3n05A1 PRO 484 HA -0.01 0.13 0.40 -0.51 4.44 4.44 3n05A1 PRO 484 HB2 0.00 -0.20 0.02 -0.04 2.28 2.06 3n05A1 PRO 484 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 3n05A1 PRO 484 HG2 -0.03 0.12 0.11 -0.04 2.03 2.20 3n05A1 PRO 484 HG3 -0.04 0.13 -0.10 -0.04 2.03 1.98 3n05A1 PRO 484 HD2 -0.01 -0.01 0.17 -0.04 3.68 3.80 3n05A1 PRO 484 HD3 -0.02 0.44 0.27 -0.04 3.65 4.30 3n05A1 GLU 485 H -0.00 0.22 0.17 -0.55 8.60 8.45 3n05A1 GLU 485 HA 0.02 0.13 0.35 -0.75 4.29 4.03 3n05A1 GLU 485 HB2 -0.00 0.02 -0.03 -0.04 2.09 2.04 3n05A1 GLU 485 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 3n05A1 GLU 485 HG2 -0.01 -0.06 0.14 -0.04 2.34 2.37 3n05A1 GLU 485 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 3n05A1 ALA 486 H 0.01 0.10 -0.17 -0.55 8.40 7.79 3n05A1 ALA 486 HA 0.01 0.13 0.39 -0.75 4.34 4.13 3n05A1 ALA 486 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 3n05A1 SER 487 H 0.03 0.18 -0.48 -0.55 8.46 7.64 3n05A1 SER 487 HA 0.06 0.09 0.50 -0.75 4.49 4.39 3n05A1 SER 487 HB2 0.03 0.23 -0.02 -0.04 3.95 4.15 3n05A1 SER 487 HB3 0.03 -0.14 -0.24 -0.04 3.93 3.54 3n05A1 ILE 488 H 0.06 0.28 -0.25 -0.55 8.25 7.79 3n05A1 ILE 488 HA 0.23 -0.02 0.46 -0.75 4.18 4.10 3n05A1 ILE 488 HB 0.06 0.15 0.12 -0.04 1.89 2.18 3n05A1 ILE 488 HG12 0.11 -0.08 -0.05 -0.04 1.49 1.43 3n05A1 ILE 488 HG13 0.07 0.06 -0.06 -0.04 1.21 1.24 3n05A1 ILE 488 HG23 0.12 -0.02 -0.07 -0.04 0.93 0.92 3n05A1 ILE 488 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.75 3n05A1 THR 489 H 0.04 0.44 -0.19 -0.55 8.28 8.03 3n05A1 THR 489 HA -0.03 0.13 0.52 -0.75 4.39 4.26 3n05A1 THR 489 HB -0.02 -0.02 0.16 -0.04 4.32 4.41 3n05A1 THR 489 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 3n05A1 LYS 490 H 0.08 0.22 -0.59 -0.55 8.42 7.58 3n05A1 LYS 490 HA 0.02 0.18 0.49 -0.75 4.32 4.26 3n05A1 LYS 490 HB2 0.07 0.23 -0.01 -0.04 1.87 2.11 3n05A1 LYS 490 HB3 0.06 -0.09 0.05 -0.04 1.79 1.76 3n05A1 LYS 490 HG2 -0.02 0.07 -0.25 -0.04 1.46 1.22 3n05A1 LYS 490 HG3 -0.08 -0.09 -0.03 -0.04 1.46 1.22 3n05A1 LYS 490 HD2 -0.07 -0.08 0.04 -0.04 1.69 1.54 3n05A1 LYS 490 HD3 -0.02 0.05 0.16 -0.04 1.68 1.83 3n05A1 LYS 490 HE2 -0.12 -0.07 0.01 -0.04 2.99 2.77 3n05A1 LYS 490 HE3 -0.07 -0.03 0.03 -0.04 2.99 2.88 3n05A1 PRO 507 HA -0.02 -0.08 0.22 -0.51 4.44 4.05 3n05A1 PRO 507 HB2 -0.04 -0.04 -0.10 -0.04 2.28 2.07 3n05A1 PRO 507 HB3 -0.02 -0.05 0.00 -0.04 2.02 1.91 3n05A1 PRO 507 HG2 -0.04 0.06 0.00 -0.04 2.03 2.02 3n05A1 PRO 507 HG3 -0.02 -0.04 0.03 -0.04 2.03 1.96 3n05A1 PRO 507 HD2 -0.01 0.03 0.02 -0.04 3.68 3.68 3n05A1 PRO 507 HD3 -0.01 0.02 0.02 -0.04 3.65 3.64 3n05A1 ASP 508 H -0.02 0.10 0.11 -0.55 8.40 8.04 3n05A1 ASP 508 HA -0.14 0.18 0.63 -0.75 4.63 4.55 3n05A1 ASP 508 HB2 -0.02 0.07 0.12 -0.04 2.71 2.83 3n05A1 ASP 508 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 3n05A1 TYR 509 H -0.03 0.19 0.23 -0.55 8.29 8.13 3n05A1 TYR 509 HA 0.06 0.04 0.27 -0.75 4.56 4.17 3n05A1 TYR 509 HB2 0.13 0.09 0.17 -0.04 3.06 3.41 3n05A1 TYR 509 HB3 0.15 -0.10 -0.01 -0.04 2.98 2.98 3n05A1 TYR 509 HD2 0.14 -0.02 0.08 -0.04 7.15 7.31 3n05A1 TYR 509 HE2 0.13 0.03 -0.02 -0.04 6.85 6.96 3n05A1 PRO 510 HA 0.08 0.02 0.47 -0.51 4.44 4.51 3n05A1 PRO 510 HB2 0.06 0.08 -0.01 -0.04 2.28 2.36 3n05A1 PRO 510 HB3 0.06 0.08 0.08 -0.04 2.02 2.19 3n05A1 PRO 510 HG2 0.05 0.12 0.04 -0.04 2.03 2.19 3n05A1 PRO 510 HG3 0.08 0.04 0.05 -0.04 2.03 2.16 3n05A1 PRO 510 HD2 0.08 0.09 -0.10 -0.04 3.68 3.71 3n05A1 PRO 510 HD3 0.17 0.05 0.11 -0.04 3.65 3.94 3n05A1 VAL 511 H 0.05 0.21 -0.16 -0.55 8.24 7.80 3n05A1 VAL 511 HA 0.07 0.14 0.59 -0.75 4.13 4.18 3n05A1 VAL 511 HB 0.04 0.03 0.11 -0.04 2.12 2.25 3n05A1 VAL 511 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 3n05A1 VAL 511 HG23 0.11 0.01 -0.00 -0.04 0.95 1.03 3n05A1 LEU 512 H 0.01 0.60 -0.10 -0.55 8.37 8.33 3n05A1 LEU 512 HA -0.08 0.06 0.31 -0.75 4.35 3.89 3n05A1 LEU 512 HB2 -0.02 0.12 -0.21 -0.04 1.64 1.49 3n05A1 LEU 512 HB3 0.07 -0.08 -0.00 -0.04 1.64 1.59 3n05A1 LEU 512 HG 0.03 -0.07 -0.25 -0.04 1.64 1.31 3n05A1 LEU 512 HD13 -0.06 0.02 -0.03 -0.04 0.93 0.82 3n05A1 LEU 512 HD23 0.08 0.02 -0.07 -0.04 0.89 0.88 3n05A1 ASP 513 H 0.01 0.59 -0.01 -0.55 8.40 8.45 3n05A1 ASP 513 HA -0.35 0.01 0.36 -0.75 4.63 3.89 3n05A1 ASP 513 HB2 -0.07 0.15 0.11 -0.04 2.71 2.85 3n05A1 ASP 513 HB3 -0.39 -0.02 0.02 -0.04 2.70 2.26 3n05A1 ALA 514 H -0.12 0.31 -0.40 -0.55 8.40 7.64 3n05A1 ALA 514 HA -0.13 0.01 0.50 -0.75 4.34 3.97 3n05A1 ALA 514 HB3 -0.05 0.07 0.12 -0.04 1.41 1.51 3n05A1 ILE 515 H -0.29 0.52 -0.10 -0.55 8.25 7.84 3n05A1 ILE 515 HA -0.32 0.05 0.46 -0.75 4.18 3.62 3n05A1 ILE 515 HB -0.21 0.12 0.12 -0.04 1.89 1.87 3n05A1 ILE 515 HG12 -0.64 -0.04 -0.05 -0.04 1.49 0.72 3n05A1 ILE 515 HG13 -0.85 0.07 0.01 -0.04 1.21 0.40 3n05A1 ILE 515 HG23 -0.17 -0.01 -0.13 -0.04 0.93 0.58 3n05A1 ILE 515 HD13 -0.19 -0.03 -0.15 -0.04 0.88 0.47 3n05A1 LEU 516 H -0.15 0.57 -0.03 -0.55 8.37 8.22 3n05A1 LEU 516 HA 0.07 0.07 0.48 -0.75 4.35 4.22 3n05A1 LEU 516 HB2 -0.27 0.03 0.08 -0.04 1.64 1.44 3n05A1 LEU 516 HB3 0.18 0.01 -0.03 -0.04 1.64 1.75 3n05A1 LEU 516 HG -0.05 0.16 -0.09 -0.04 1.64 1.62 3n05A1 LEU 516 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.96 3n05A1 LEU 516 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 3n05A1 GLU 517 H -0.24 0.57 -0.22 -0.55 8.60 8.16 3n05A1 GLU 517 HA 0.05 0.00 0.41 -0.75 4.29 4.00 3n05A1 GLU 517 HB2 -0.24 0.07 0.15 -0.04 2.09 2.03 3n05A1 GLU 517 HB3 -0.08 0.13 0.13 -0.04 1.99 2.13 3n05A1 GLU 517 HG2 0.03 -0.03 0.03 -0.04 2.34 2.32 3n05A1 GLU 517 HG3 0.08 -0.05 0.03 -0.04 2.34 2.35 3n05A1 LEU 518 H -0.05 0.42 -0.21 -0.55 8.37 7.98 3n05A1 LEU 518 HA 0.00 0.03 0.34 -0.75 4.35 3.97 3n05A1 LEU 518 HB2 -0.02 0.12 0.16 -0.04 1.64 1.85 3n05A1 LEU 518 HB3 0.03 -0.05 -0.05 -0.04 1.64 1.54 3n05A1 LEU 518 HG -0.00 0.01 0.04 -0.04 1.64 1.65 3n05A1 LEU 518 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3n05A1 LEU 518 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.86 3n05A1 TYR 519 H 0.11 0.38 -0.24 -0.55 8.29 7.99 3n05A1 TYR 519 HA -0.01 0.21 0.49 -0.75 4.56 4.50 3n05A1 TYR 519 HB2 -0.02 -0.03 0.04 -0.04 3.06 3.01 3n05A1 TYR 519 HB3 -0.01 -0.02 0.12 -0.04 2.98 3.03 3n05A1 TYR 519 HD2 0.03 0.13 -0.03 -0.04 7.15 7.24 3n05A1 TYR 519 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.82 3n05A1 VAL 520 H 0.06 0.76 0.11 -0.55 8.24 8.62 3n05A1 VAL 520 HA -0.25 0.17 0.60 -0.75 4.13 3.90 3n05A1 VAL 520 HB -0.02 0.02 0.05 -0.04 2.12 2.14 3n05A1 VAL 520 HG13 -0.82 0.01 -0.09 -0.04 0.97 0.02 3n05A1 VAL 520 HG23 0.21 -0.02 -0.02 -0.04 0.95 1.09 3n05A1 ASP 521 H -0.03 0.33 -0.00 -0.55 8.40 8.15 3n05A1 ASP 521 HA -0.11 0.27 0.83 -0.75 4.63 4.87 3n05A1 ASP 521 HB2 0.00 0.10 0.15 -0.04 2.71 2.93 3n05A1 ASP 521 HB3 -0.04 -0.06 0.08 -0.04 2.70 2.64 3n05A1 ARG 522 H -0.04 0.28 0.01 -0.55 8.46 8.16 3n05A1 ARG 522 HA -0.05 0.17 0.85 -0.75 4.34 4.56 3n05A1 ARG 522 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 3n05A1 ARG 522 HB3 -0.02 -0.03 0.12 -0.04 1.80 1.82 3n05A1 ARG 522 HG2 -0.03 0.03 -0.20 -0.04 1.67 1.43 3n05A1 ARG 522 HG3 -0.01 0.04 -0.15 -0.04 1.67 1.51 3n05A1 ARG 522 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3n05A1 ARG 522 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 3n05A1 ASP 523 H -0.09 0.01 -0.42 -0.55 8.40 7.35 3n05A1 ASP 523 HA -0.14 0.29 0.32 -0.75 4.63 4.34 3n05A1 ASP 523 HB2 -0.07 0.02 -0.20 -0.04 2.71 2.42 3n05A1 ASP 523 HB3 -0.09 -0.07 0.11 -0.04 2.70 2.61 3n05A1 THR 524 H 0.02 0.62 -0.06 -0.55 8.28 8.31 3n05A1 THR 524 HA 0.03 0.11 0.82 -0.75 4.39 4.60 3n05A1 THR 524 HB 0.06 -0.08 -0.16 -0.04 4.32 4.11 3n05A1 THR 524 HG23 0.02 0.01 -0.02 -0.04 1.22 1.20 3n05A1 GLY 525 H 0.07 0.08 0.11 -0.55 8.43 8.15 3n05A1 GLY 525 HA2 0.22 0.24 0.57 -0.51 4.01 4.54 3n05A1 GLY 525 HA3 0.12 0.02 0.30 -0.51 4.01 3.94 3n05A1 ALA 526 H 0.11 0.20 0.12 -0.55 8.40 8.29 3n05A1 ALA 526 HA 0.01 0.10 0.26 -0.75 4.34 3.96 3n05A1 ALA 526 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 3n05A1 ASP 527 H 0.06 0.11 -0.14 -0.55 8.40 7.88 3n05A1 ASP 527 HA 0.03 0.08 0.36 -0.75 4.63 4.36 3n05A1 ASP 527 HB2 0.05 -0.03 0.07 -0.04 2.71 2.75 3n05A1 ASP 527 HB3 0.04 0.09 -0.04 -0.04 2.70 2.74 3n05A1 ALA 528 H 0.05 0.15 -0.26 -0.55 8.40 7.79 3n05A1 ALA 528 HA 0.04 0.10 0.43 -0.75 4.34 4.16 3n05A1 ALA 528 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3n05A1 ILE 529 H 0.06 0.39 -0.26 -0.55 8.25 7.89 3n05A1 ILE 529 HA 0.11 0.10 0.46 -0.75 4.18 4.09 3n05A1 ILE 529 HB 0.03 0.05 0.02 -0.04 1.89 1.94 3n05A1 ILE 529 HG12 0.04 -0.02 -0.13 -0.04 1.49 1.34 3n05A1 ILE 529 HG13 0.07 0.09 -0.29 -0.04 1.21 1.04 3n05A1 ILE 529 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.73 3n05A1 ILE 529 HD13 0.04 0.01 -0.24 -0.04 0.88 0.65 3n05A1 VAL 530 H 0.06 0.52 -0.07 -0.55 8.24 8.19 3n05A1 VAL 530 HA 0.09 0.13 0.54 -0.75 4.13 4.13 3n05A1 VAL 530 HB 0.03 0.09 0.15 -0.04 2.12 2.35 3n05A1 VAL 530 HG13 0.02 0.03 -0.02 -0.04 0.97 0.95 3n05A1 VAL 530 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 3n05A1 ALA 531 H 0.04 0.40 -0.18 -0.55 8.40 8.12 3n05A1 ALA 531 HA 0.01 0.04 0.40 -0.75 4.34 4.03 3n05A1 ALA 531 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 3n05A1 ALA 532 H 0.06 0.22 -0.52 -0.55 8.40 7.61 3n05A1 ALA 532 HA -0.00 0.08 0.61 -0.75 4.34 4.28 3n05A1 ALA 532 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 3n05A1 GLY 533 H -0.02 0.24 -0.29 -0.55 8.43 7.81 3n05A1 GLY 533 HA2 -0.11 0.03 0.16 -0.51 4.01 3.58 3n05A1 GLY 533 HA3 -0.25 0.14 0.84 -0.51 4.01 4.22 3n05A1 TYR 534 H 0.06 0.22 0.23 -0.55 8.29 8.24 3n05A1 TYR 534 HA -0.01 0.15 0.81 -0.75 4.56 4.75 3n05A1 TYR 534 HB2 -0.02 0.06 -0.13 -0.04 3.06 2.93 3n05A1 TYR 534 HB3 -0.02 -0.09 -0.04 -0.04 2.98 2.79 3n05A1 TYR 534 HD2 -0.01 0.08 -0.04 -0.04 7.15 7.13 3n05A1 TYR 534 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 3n05A1 ASP 535 H 0.13 0.11 0.13 -0.55 8.40 8.22 3n05A1 ASP 535 HA 0.02 0.14 0.46 -0.75 4.63 4.50 3n05A1 ASP 535 HB2 0.02 0.13 0.11 -0.04 2.71 2.94 3n05A1 ASP 535 HB3 0.04 -0.05 0.18 -0.04 2.70 2.83 3n05A1 ARG 536 H 0.01 0.26 0.22 -0.55 8.46 8.40 3n05A1 ARG 536 HA 0.00 0.05 0.34 -0.75 4.34 3.98 3n05A1 ARG 536 HB2 0.00 0.08 0.17 -0.04 1.90 2.12 3n05A1 ARG 536 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.86 3n05A1 ARG 536 HG2 -0.02 0.06 -0.09 -0.04 1.67 1.57 3n05A1 ARG 536 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.60 3n05A1 ARG 536 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 3n05A1 ARG 536 HD3 -0.00 0.06 -0.00 -0.04 3.22 3.23 3n05A1 GLU 537 H -0.01 0.10 -0.13 -0.55 8.60 8.01 3n05A1 GLU 537 HA -0.04 0.13 0.40 -0.75 4.29 4.03 3n05A1 GLU 537 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.09 3n05A1 GLU 537 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.96 3n05A1 GLU 537 HG2 -0.03 0.05 0.06 -0.04 2.34 2.38 3n05A1 GLU 537 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 3n05A1 LEU 538 H -0.01 0.11 -0.12 -0.55 8.37 7.81 3n05A1 LEU 538 HA -0.04 0.09 0.40 -0.75 4.35 4.06 3n05A1 LEU 538 HB2 -0.00 0.03 0.08 -0.04 1.64 1.70 3n05A1 LEU 538 HB3 -0.02 0.01 0.06 -0.04 1.64 1.65 3n05A1 LEU 538 HG -0.01 -0.09 0.04 -0.04 1.64 1.55 3n05A1 LEU 538 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 3n05A1 LEU 538 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.81 3n05A1 VAL 539 H -0.02 0.52 -0.21 -0.55 8.24 7.97 3n05A1 VAL 539 HA -0.10 0.03 0.47 -0.75 4.13 3.79 3n05A1 VAL 539 HB -0.02 0.08 0.02 -0.04 2.12 2.15 3n05A1 VAL 539 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.71 3n05A1 VAL 539 HG23 0.01 0.04 -0.27 -0.04 0.95 0.69 3n05A1 VAL 540 H -0.06 0.63 -0.00 -0.55 8.24 8.25 3n05A1 VAL 540 HA -0.11 -0.05 0.35 -0.75 4.13 3.57 3n05A1 VAL 540 HB -0.07 0.09 0.18 -0.04 2.12 2.28 3n05A1 VAL 540 HG13 -0.12 0.07 -0.03 -0.04 0.97 0.85 3n05A1 VAL 540 HG23 -0.06 0.00 0.08 -0.04 0.95 0.94 3n05A1 LYS 541 H -0.07 0.54 -0.09 -0.55 8.42 8.24 3n05A1 LYS 541 HA -0.08 0.05 0.46 -0.75 4.32 3.99 3n05A1 LYS 541 HB2 -0.05 0.07 0.12 -0.04 1.87 1.96 3n05A1 LYS 541 HB3 -0.05 0.02 0.11 -0.04 1.79 1.83 3n05A1 LYS 541 HG2 -0.04 0.01 -0.14 -0.04 1.46 1.24 3n05A1 LYS 541 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 3n05A1 LYS 541 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 3n05A1 LYS 541 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 3n05A1 LYS 541 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 3n05A1 LYS 541 HE3 -0.04 0.05 -0.01 -0.04 2.99 2.95 3n05A1 THR 542 H -0.10 0.40 -0.33 -0.55 8.28 7.70 3n05A1 THR 542 HA -0.10 0.04 0.43 -0.75 4.39 4.01 3n05A1 THR 542 HB -0.14 0.08 0.18 -0.04 4.32 4.40 3n05A1 THR 542 HG23 -0.10 -0.03 -0.12 -0.04 1.22 0.94 3n05A1 LEU 543 H -0.21 0.62 0.02 -0.55 8.37 8.26 3n05A1 LEU 543 HA -0.42 0.03 0.40 -0.75 4.35 3.60 3n05A1 LEU 543 HB2 -0.23 0.06 0.11 -0.04 1.64 1.54 3n05A1 LEU 543 HB3 -0.43 -0.04 -0.00 -0.04 1.64 1.13 3n05A1 LEU 543 HG -0.28 0.24 -0.05 -0.04 1.64 1.51 3n05A1 LEU 543 HD13 -0.28 -0.03 -0.05 -0.04 0.93 0.53 3n05A1 LEU 543 HD23 -0.91 -0.02 -0.06 -0.04 0.89 -0.14 3n05A1 ARG 544 H -0.12 0.57 -0.13 -0.55 8.46 8.22 3n05A1 ARG 544 HA -0.06 -0.04 0.46 -0.75 4.34 3.94 3n05A1 ARG 544 HB2 -0.10 0.33 0.24 -0.04 1.90 2.33 3n05A1 ARG 544 HB3 -0.07 0.04 0.03 -0.04 1.80 1.76 3n05A1 ARG 544 HG2 -0.09 -0.02 0.01 -0.04 1.67 1.53 3n05A1 ARG 544 HG3 -0.10 -0.06 0.11 -0.04 1.67 1.58 3n05A1 ARG 544 HD2 -0.18 -0.12 0.05 -0.04 3.22 2.93 3n05A1 ARG 544 HD3 -0.13 0.21 0.05 -0.04 3.22 3.30 3n05A1 MET 545 H -0.07 0.43 -0.22 -0.55 8.47 8.06 3n05A1 MET 545 HA -0.04 -0.01 0.38 -0.75 4.52 4.09 3n05A1 MET 545 HB2 -0.10 0.08 0.23 -0.04 2.15 2.32 3n05A1 MET 545 HB3 -0.13 0.02 0.05 -0.04 2.03 1.94 3n05A1 MET 545 HG2 -0.05 -0.04 0.06 -0.04 2.63 2.56 3n05A1 MET 545 HG3 -0.06 0.11 0.10 -0.04 2.56 2.68 3n05A1 MET 545 HE3 -0.07 0.00 -0.08 -0.04 2.10 1.91 3n05A1 VAL 546 H -0.04 0.41 -0.17 -0.55 8.24 7.90 3n05A1 VAL 546 HA -0.00 0.41 0.52 -0.75 4.13 4.31 3n05A1 VAL 546 HB 0.18 0.03 0.16 -0.04 2.12 2.45 3n05A1 VAL 546 HG13 0.34 -0.00 -0.11 -0.04 0.97 1.16 3n05A1 VAL 546 HG23 0.10 0.01 -0.13 -0.04 0.95 0.88 3n05A1 ASP 547 H 0.08 0.56 0.00 -0.55 8.40 8.50 3n05A1 ASP 547 HA 0.14 0.01 0.39 -0.75 4.63 4.40 3n05A1 ASP 547 HB2 0.08 0.11 0.23 -0.04 2.71 3.08 3n05A1 ASP 547 HB3 0.13 -0.01 0.05 -0.04 2.70 2.84 3n05A1 THR 548 H 0.03 0.52 -0.10 -0.55 8.28 8.19 3n05A1 THR 548 HA 0.08 0.09 0.50 -0.75 4.39 4.31 3n05A1 THR 548 HB 0.08 -0.09 0.15 -0.04 4.32 4.42 3n05A1 THR 548 HG23 0.02 0.03 0.05 -0.04 1.22 1.28 3n05A1 ALA 549 H -0.01 0.45 -0.54 -0.55 8.40 7.76 3n05A1 ALA 549 HA -0.10 -0.00 0.65 -0.75 4.34 4.13 3n05A1 ALA 549 HB3 -0.15 0.08 -0.01 -0.04 1.41 1.29 3n05A1 GLU 550 H 0.04 0.36 -0.39 -0.55 8.60 8.06 3n05A1 GLU 550 HA -0.04 0.06 0.34 -0.75 4.29 3.90 3n05A1 GLU 550 HB2 0.10 0.15 0.19 -0.04 2.09 2.48 3n05A1 GLU 550 HB3 0.09 -0.09 -0.04 -0.04 1.99 1.91 3n05A1 GLU 550 HG2 0.06 0.05 0.10 -0.04 2.34 2.52 3n05A1 GLU 550 HG3 0.07 0.21 -0.15 -0.04 2.34 2.43 3n05A1 TYR 551 H 0.30 0.21 -0.06 -0.55 8.29 8.18 3n05A1 TYR 551 HA 0.00 0.06 0.30 -0.75 4.56 4.16 3n05A1 TYR 551 HB2 0.01 -0.00 0.08 -0.04 3.06 3.10 3n05A1 TYR 551 HB3 0.01 -0.01 0.12 -0.04 2.98 3.05 3n05A1 TYR 551 HD2 0.00 0.04 -0.03 -0.04 7.15 7.12 3n05A1 TYR 551 HE2 0.00 0.04 0.01 -0.04 6.85 6.87 3n05A1 LYS 552 H -0.65 0.21 -0.35 -0.55 8.42 7.08 3n05A1 LYS 552 HA -0.33 0.00 0.42 -0.75 4.32 3.66 3n05A1 LYS 552 HB2 -0.38 0.24 0.13 -0.04 1.87 1.83 3n05A1 LYS 552 HB3 -0.23 -0.03 -0.05 -0.04 1.79 1.45 3n05A1 LYS 552 HG2 -0.37 -0.07 0.02 -0.04 1.46 1.01 3n05A1 LYS 552 HG3 -0.83 -0.01 0.03 -0.04 1.46 0.61 3n05A1 LYS 552 HD2 -0.18 0.06 0.06 -0.04 1.69 1.59 3n05A1 LYS 552 HD3 -0.12 -0.10 -0.05 -0.04 1.68 1.38 3n05A1 LYS 552 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3n05A1 LYS 552 HE3 -0.07 -0.10 0.00 -0.04 2.99 2.77 3n05A1 ARG 553 H -0.18 0.49 -0.12 -0.55 8.46 8.11 3n05A1 ARG 553 HA -0.06 0.08 0.72 -0.75 4.34 4.33 3n05A1 ARG 553 HB2 -0.22 -0.04 0.10 -0.04 1.90 1.70 3n05A1 ARG 553 HB3 -0.32 -0.02 0.02 -0.04 1.80 1.44 3n05A1 ARG 553 HG2 -0.24 0.25 0.09 -0.04 1.67 1.74 3n05A1 ARG 553 HG3 -0.17 0.03 -0.04 -0.04 1.67 1.45 3n05A1 ARG 553 HD2 -0.90 -0.11 -0.05 -0.04 3.22 2.12 3n05A1 ARG 553 HD3 -0.74 0.14 -0.05 -0.04 3.22 2.53 3n05A1 ARG 554 H -0.03 0.30 -0.14 -0.55 8.46 8.04 3n05A1 ARG 554 HA 0.02 0.10 0.62 -0.75 4.34 4.33 3n05A1 ARG 554 HB2 0.05 0.06 0.10 -0.04 1.90 2.06 3n05A1 ARG 554 HB3 0.04 -0.05 0.01 -0.04 1.80 1.76 3n05A1 ARG 554 HG2 0.03 0.04 -0.01 -0.04 1.67 1.68 3n05A1 ARG 554 HG3 0.04 0.03 -0.17 -0.04 1.67 1.54 3n05A1 ARG 554 HD2 0.05 -0.08 -0.03 -0.04 3.22 3.13 3n05A1 ARG 554 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 3n05A1 GLN 555 H 0.01 0.21 -0.32 -0.55 8.47 7.83 3n05A1 GLN 555 HA 0.02 0.16 0.68 -0.75 4.36 4.47 3n05A1 GLN 555 HB2 0.02 0.06 0.08 -0.04 2.15 2.27 3n05A1 GLN 555 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 3n05A1 GLN 555 HG2 0.03 0.03 -0.09 -0.04 2.40 2.34 3n05A1 GLN 555 HG3 0.06 0.02 -0.06 -0.04 2.39 2.37 3n05A1 GLN 555 HE21 0.07 -0.07 -0.01 -0.04 6.97 6.92 3n05A1 GLN 555 HE22 0.10 -0.00 -0.01 -0.04 7.69 7.73 3n05A1 TYR 556 H 0.10 0.08 -0.52 -0.55 8.29 7.39 3n05A1 TYR 556 HA -0.06 0.10 0.60 -0.75 4.56 4.45 3n05A1 TYR 556 HB2 -0.10 -0.02 0.13 -0.04 3.06 3.03 3n05A1 TYR 556 HB3 -0.09 0.07 -0.01 -0.04 2.98 2.92 3n05A1 TYR 556 HD2 -0.09 0.12 -0.12 -0.04 7.15 7.01 3n05A1 TYR 556 HE2 -0.08 -0.17 -0.26 -0.04 6.85 6.31 3n05A1 PRO 557 HA -0.12 0.10 0.40 -0.51 4.44 4.31 3n05A1 PRO 557 HB2 -0.27 -0.09 -0.40 -0.04 2.28 1.48 3n05A1 PRO 557 HB3 -0.19 0.13 -0.29 -0.04 2.02 1.63 3n05A1 PRO 557 HG2 -0.96 -0.12 -0.14 -0.04 2.03 0.76 3n05A1 PRO 557 HG3 -0.42 0.08 -0.27 -0.04 2.03 1.38 3n05A1 PRO 557 HD2 -1.13 -0.02 0.17 -0.04 3.68 2.67 3n05A1 PRO 557 HD3 -0.35 0.27 0.08 -0.04 3.65 3.60 3n05A1 PRO 558 HA -0.09 0.07 0.58 -0.51 4.44 4.49 3n05A1 PRO 558 HB2 -0.06 -0.02 -0.08 -0.04 2.28 2.08 3n05A1 PRO 558 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 3n05A1 PRO 558 HG2 -0.11 0.15 0.18 -0.04 2.03 2.22 3n05A1 PRO 558 HG3 0.10 0.00 0.11 -0.04 2.03 2.20 3n05A1 PRO 558 HD2 -0.06 0.17 0.22 -0.04 3.68 3.97 3n05A1 PRO 558 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 3n05A1 GLY 559 H -0.21 0.26 0.17 -0.55 8.43 8.10 3n05A1 GLY 559 HA2 -1.51 0.05 0.28 -0.51 4.01 2.31 3n05A1 GLY 559 HA3 -0.48 0.24 0.30 -0.51 4.01 3.56 3n05A1 THR 560 H -0.20 0.15 0.00 -0.55 8.28 7.68 3n05A1 THR 560 HA 0.04 0.29 0.29 -0.75 4.39 4.26 3n05A1 THR 560 HB -0.01 -0.02 0.08 -0.04 4.32 4.32 3n05A1 THR 560 HG23 0.04 0.02 -0.30 -0.04 1.22 0.94 3n05A1 LYS 561 H 0.00 0.77 0.35 -0.55 8.42 8.98 3n05A1 LYS 561 HA -0.04 0.00 0.77 -0.75 4.32 4.30 3n05A1 LYS 561 HB2 -0.02 0.00 0.14 -0.04 1.87 1.95 3n05A1 LYS 561 HB3 -0.05 0.00 0.05 -0.04 1.79 1.75 3n05A1 LYS 561 HG2 -0.03 0.19 0.05 -0.04 1.46 1.63 3n05A1 LYS 561 HG3 -0.03 0.00 -0.01 -0.04 1.46 1.38 3n05A1 LYS 561 HD2 -0.05 0.00 -0.06 -0.04 1.69 1.53 3n05A1 LYS 561 HD3 -0.05 0.04 -0.30 -0.04 1.68 1.32 3n05A1 LYS 561 HE2 -0.03 0.08 -0.11 -0.04 2.99 2.89 3n05A1 LYS 561 HE3 -0.01 -0.08 -0.11 -0.04 2.99 2.75 3n05A1 ILE 562 H -0.04 0.17 0.15 -0.55 8.25 7.97 3n05A1 ILE 562 HA 0.03 0.33 0.85 -0.75 4.18 4.63 3n05A1 ILE 562 HB 0.11 -0.11 0.16 -0.04 1.89 2.00 3n05A1 ILE 562 HG12 -0.02 0.05 -0.09 -0.04 1.49 1.39 3n05A1 ILE 562 HG13 -0.06 0.05 -0.07 -0.04 1.21 1.09 3n05A1 ILE 562 HG23 0.17 0.03 -0.27 -0.04 0.93 0.82 3n05A1 ILE 562 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 3n05A1 SER 563 H -0.09 0.12 0.03 -0.55 8.46 7.98 3n05A1 SER 563 HA -0.13 0.19 1.02 -0.75 4.49 4.82 3n05A1 SER 563 HB2 -0.10 0.09 0.11 -0.04 3.95 4.01 3n05A1 SER 563 HB3 -0.10 -0.02 -0.01 -0.04 3.93 3.76 3n05A1 ALA 564 H -0.10 0.14 0.15 -0.55 8.40 8.04 3n05A1 ALA 564 HA -0.08 0.13 0.55 -0.75 4.34 4.19 3n05A1 ALA 564 HB3 -0.08 0.00 0.09 -0.04 1.41 1.39 3n05A1 LYS 565 H -0.10 0.20 0.10 -0.55 8.42 8.07 3n05A1 LYS 565 HA -0.09 0.13 0.84 -0.75 4.32 4.45 3n05A1 LYS 565 HB2 -0.11 0.15 -0.00 -0.04 1.87 1.87 3n05A1 LYS 565 HB3 -0.08 0.02 0.04 -0.04 1.79 1.72 3n05A1 LYS 565 HG2 -0.08 -0.22 -0.04 -0.04 1.46 1.08 3n05A1 LYS 565 HG3 -0.09 0.20 0.14 -0.04 1.46 1.67 3n05A1 LYS 565 HD2 -0.08 -0.04 -0.01 -0.04 1.69 1.52 3n05A1 LYS 565 HD3 -0.08 0.06 -0.07 -0.04 1.68 1.54 3n05A1 LYS 565 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.84 3n05A1 LYS 565 HE3 -0.06 0.04 -0.04 -0.04 2.99 2.89 3n05A1 GLY 566 H -0.15 0.21 0.05 -0.55 8.43 8.00 3n05A1 GLY 566 HA2 -0.41 0.19 0.39 -0.51 4.01 3.66 3n05A1 GLY 566 HA3 -0.28 -0.08 0.33 -0.51 4.01 3.47 3n05A1 PHE 567 H -0.14 0.12 0.04 -0.55 8.34 7.80 3n05A1 PHE 567 HA -0.04 0.32 0.83 -0.75 4.62 4.97 3n05A1 PHE 567 HB2 -0.08 -0.05 0.04 -0.04 3.15 3.01 3n05A1 PHE 567 HB3 -0.06 0.12 0.13 -0.04 3.06 3.21 3n05A1 PHE 567 HD2 -0.07 0.05 -0.04 -0.04 7.28 7.19 3n05A1 PHE 567 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.24 3n05A1 PHE 567 HZ 0.03 -0.06 -0.02 -0.04 7.32 7.23 3n05A1 GLY 568 H -0.04 -0.08 -0.42 -0.55 8.43 7.35 3n05A1 GLY 568 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 3n05A1 GLY 568 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.78 3n05A1 LYS 569 H 0.02 0.09 0.19 -0.55 8.42 8.17 3n05A1 LYS 569 HA 0.04 0.19 0.28 -0.75 4.32 4.07 3n05A1 LYS 569 HB2 0.02 -0.09 0.09 -0.04 1.87 1.84 3n05A1 LYS 569 HB3 0.03 0.02 0.08 -0.04 1.79 1.89 3n05A1 LYS 569 HG2 0.03 0.11 0.07 -0.04 1.46 1.63 3n05A1 LYS 569 HG3 0.03 -0.02 0.11 -0.04 1.46 1.54 3n05A1 LYS 569 HD2 0.03 -0.11 0.05 -0.04 1.69 1.62 3n05A1 LYS 569 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 3n05A1 LYS 569 HE2 0.02 0.18 0.01 -0.04 2.99 3.16 3n05A1 LYS 569 HE3 0.02 -0.10 0.03 -0.04 2.99 2.89 3n05A1 ASP 570 H 0.00 -0.14 -0.62 -0.55 8.40 7.09 3n05A1 ASP 570 HA 0.01 0.06 0.47 -0.75 4.63 4.43 3n05A1 ASP 570 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 3n05A1 ASP 570 HB3 -0.02 -0.09 0.05 -0.04 2.70 2.61 3n05A1 ARG 571 H 0.01 0.27 -0.13 -0.55 8.46 8.05 3n05A1 ARG 571 HA 0.01 0.16 0.83 -0.75 4.34 4.58 3n05A1 ARG 571 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.87 3n05A1 ARG 571 HB3 -0.01 0.02 -0.09 -0.04 1.80 1.67 3n05A1 ARG 571 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.65 3n05A1 ARG 571 HG3 -0.01 -0.04 -0.12 -0.04 1.67 1.46 3n05A1 ARG 571 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.11 3n05A1 ARG 571 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.08 3n05A1 ARG 572 H 0.02 0.20 0.16 -0.55 8.46 8.28 3n05A1 ARG 572 HA 0.06 0.12 0.66 -0.75 4.34 4.42 3n05A1 ARG 572 HB2 0.04 0.02 0.03 -0.04 1.90 1.96 3n05A1 ARG 572 HB3 0.04 0.16 -0.33 -0.04 1.80 1.64 3n05A1 ARG 572 HG2 0.03 0.01 -0.16 -0.04 1.67 1.51 3n05A1 ARG 572 HG3 0.03 -0.05 -0.23 -0.04 1.67 1.38 3n05A1 ARG 572 HD2 0.04 0.01 -0.09 -0.04 3.22 3.14 3n05A1 ARG 572 HD3 0.03 0.07 -0.10 -0.04 3.22 3.18 3n05A1 LEU 573 H 0.06 0.15 0.13 -0.55 8.37 8.16 3n05A1 LEU 573 HA 0.05 0.09 0.74 -0.75 4.35 4.47 3n05A1 LEU 573 HB2 0.08 0.02 0.11 -0.04 1.64 1.80 3n05A1 LEU 573 HB3 0.09 0.10 0.09 -0.04 1.64 1.88 3n05A1 LEU 573 HG 0.08 -0.04 -0.05 -0.04 1.64 1.58 3n05A1 LEU 573 HD13 0.13 0.01 0.04 -0.04 0.93 1.07 3n05A1 LEU 573 HD23 0.08 -0.01 0.00 -0.04 0.89 0.92 3n05A1 PRO 574 HA 0.04 0.05 0.49 -0.51 4.44 4.51 3n05A1 PRO 574 HB2 0.05 0.10 -0.30 -0.04 2.28 2.09 3n05A1 PRO 574 HB3 0.04 -0.00 0.08 -0.04 2.02 2.09 3n05A1 PRO 574 HG2 0.04 -0.02 0.06 -0.04 2.03 2.07 3n05A1 PRO 574 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 3n05A1 PRO 574 HD2 0.07 0.06 0.14 -0.04 3.68 3.91 3n05A1 PRO 574 HD3 0.04 0.13 0.21 -0.04 3.65 3.99 3n05A1 ILE 575 H 0.04 0.07 0.11 -0.55 8.25 7.92 3n05A1 ILE 575 HA 0.08 0.15 0.76 -0.75 4.18 4.42 3n05A1 ILE 575 HB 0.03 -0.08 0.19 -0.04 1.89 1.99 3n05A1 ILE 575 HG12 0.12 -0.05 -0.01 -0.04 1.49 1.51 3n05A1 ILE 575 HG13 0.07 0.06 -0.01 -0.04 1.21 1.29 3n05A1 ILE 575 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 3n05A1 ILE 575 HD13 0.07 0.01 0.02 -0.04 0.88 0.94 3n05A1 THR 576 H 0.02 0.06 0.06 -0.55 8.28 7.88 3n05A1 THR 576 HA 0.01 0.05 0.42 -0.75 4.39 4.12 3n05A1 THR 576 HB 0.02 -0.00 0.19 -0.04 4.32 4.48 3n05A1 THR 576 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 3n05A1 ASN 577 H 0.04 0.24 0.10 -0.55 8.53 8.37 3n05A1 ASN 577 HA 0.08 0.00 0.76 -0.75 4.76 4.85 3n05A1 ASN 577 HB2 0.08 0.06 -0.40 -0.04 2.88 2.58 3n05A1 ASN 577 HB3 0.09 0.26 -0.16 -0.04 2.79 2.94 3n05A1 ASN 577 HD21 0.25 -0.04 -0.04 -0.04 7.03 7.15 3n05A1 ASN 577 HD22 0.14 0.16 -0.05 -0.04 7.74 7.95 3n05A1 ARG 578 H 0.11 0.14 0.12 -0.55 8.46 8.27 3n05A1 ARG 578 HA 0.06 0.00 0.73 -0.75 4.34 4.38 3n05A1 ARG 578 HB2 0.08 0.00 0.08 -0.04 1.90 2.01 3n05A1 ARG 578 HB3 0.07 0.00 0.13 -0.04 1.80 1.95 3n05A1 ARG 578 HG2 0.04 0.00 -0.17 -0.04 1.67 1.50 3n05A1 ARG 578 HG3 0.04 0.00 -0.03 -0.04 1.67 1.64 3n05A1 ARG 578 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 3n05A1 ARG 578 HD3 0.03 0.03 0.06 -0.04 3.22 3.29 3n05A1 TRP 579 H 0.29 0.06 -0.19 -0.55 7.97 7.59 3n05A1 TRP 579 HA 0.04 0.05 0.55 -0.75 4.62 4.50 3n05A1 TRP 579 HB2 0.03 -0.00 0.06 -0.04 3.23 3.27 3n05A1 TRP 579 HB3 0.04 0.04 0.04 -0.04 3.23 3.31 3n05A1 TRP 579 HD1 0.06 0.04 -0.19 -0.04 7.22 7.09 3n05A1 TRP 579 HE1 0.06 -0.06 -0.14 -0.04 10.20 10.02 3n05A1 TRP 579 HE3 0.03 -0.00 0.03 -0.04 7.59 7.60 3n05A1 TRP 579 HZ2 0.05 -0.11 -0.00 -0.04 7.44 7.33 3n05A1 TRP 579 HZ3 0.00 0.00 0.02 -0.04 7.13 7.11 3n05A1 TRP 579 HH2 0.03 -0.05 0.02 -0.04 7.19 7.16 3n05A1 ARG 580 H -0.80 0.18 0.17 -0.55 8.46 7.46 3n05A1 ARG 580 HA -0.35 0.17 0.82 -0.75 4.34 4.23 3n05A1 ARG 580 HB2 -0.21 -0.00 0.06 -0.04 1.90 1.71 3n05A1 ARG 580 HB3 -0.32 0.02 -0.10 -0.04 1.80 1.37 3n05A1 ARG 580 HG2 -0.16 -0.02 -0.03 -0.04 1.67 1.42 3n05A1 ARG 580 HG3 -0.16 0.01 0.05 -0.04 1.67 1.54 3n05A1 ARG 580 HD2 -0.07 0.05 -0.17 -0.04 3.22 2.99 3n05A1 ARG 580 HD3 -0.06 -0.04 -0.06 -0.04 3.22 3.03 3n05A1 GLU 581 H -0.31 0.19 0.06 -0.55 8.60 8.00 3n05A1 GLU 581 HA -0.27 0.02 0.48 -0.75 4.29 3.76 3n05A1 GLU 581 HB2 0.09 0.09 0.02 -0.04 2.09 2.26 3n05A1 GLU 581 HB3 -0.08 0.03 0.03 -0.04 1.99 1.93 3n05A1 GLU 581 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 3n05A1 GLU 581 HG3 0.05 -0.08 0.02 -0.04 2.34 2.29 3n05A1 GLY 582 H -0.02 0.06 0.18 -0.55 8.43 8.10 3n05A1 GLY 582 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 3n05A1 GLY 582 HA3 -0.08 0.07 0.42 -0.51 4.01 3.92 3n05A1 HIS 583 H -0.04 0.04 -0.06 -0.55 8.41 7.80 3n05A1 HIS 583 HA -0.12 0.19 0.24 -0.75 4.63 4.18 3n05A1 HIS 583 HB2 -0.31 0.11 0.04 -0.04 3.26 3.06 3n05A1 HIS 583 HB3 -0.09 -0.01 0.07 -0.04 3.20 3.12 3n05A1 HIS 583 HD2 -0.05 -0.01 0.03 -0.04 6.97 6.89 3n05A1 HIS 583 HE1 -0.09 0.01 0.01 -0.04 7.75 7.64