============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 5 1.000 109.496 62.912 113.215 -99.200 -91.000 TYR 15 0.840 91.656 61.744 109.762 -99.200 -91.000 PHE 18 1.000 88.564 67.569 107.547 -99.200 -91.000 PHE 23 1.000 80.909 61.559 106.742 -99.200 -91.000 PHE 34 1.000 70.519 66.743 97.246 -99.200 -91.000 HIS 39 0.900 65.236 70.236 91.443 -99.200 -91.000 PHE 43 1.000 75.288 59.361 86.234 -99.200 -91.000 HIS 53 0.900 63.663 50.361 95.898 -99.200 -91.000 TYR 58 0.840 67.441 45.259 98.698 -99.200 -91.000 TRP 63 1.040 60.311 42.673 102.538 -99.200 -91.000 TRP6 63 1.020 61.399 44.182 101.084 -99.200 -91.000 HIS 64 0.900 66.481 41.979 106.758 -99.200 -91.000 TYR 77 0.840 74.124 29.192 109.380 -99.200 -91.000 PHE 84 1.000 85.698 28.275 110.318 -99.200 -91.000 HIS 89 0.900 93.315 32.076 103.680 -99.200 -91.000 TYR 96 0.840 80.951 29.994 110.016 -99.200 -91.000 TYR 99 0.840 85.922 29.090 104.610 -99.200 -91.000 TYR 107 0.840 69.977 27.334 99.382 -99.200 -91.000 PHE 108 1.000 69.627 33.474 94.648 -99.200 -91.000 PHE 112 1.000 65.584 30.225 96.966 -99.200 -91.000 PHE 113 1.000 65.779 33.715 91.660 -99.200 -91.000 TRP 115 1.040 69.320 33.193 83.055 -99.200 -91.000 TRP6 115 1.020 70.593 34.937 84.016 -99.200 -91.000 HIS 123 0.900 49.072 23.120 77.167 -99.200 -91.000 PHE 146 1.000 52.526 39.506 93.915 -99.200 -91.000 TYR 154 0.840 59.405 35.397 76.017 -99.200 -91.000 PHE 165 1.000 60.868 36.699 82.848 -99.200 -91.000 TYR 168 0.840 56.010 39.287 89.419 -99.200 -91.000 TRP 185 1.040 70.696 34.915 89.611 -99.200 -91.000 TRP6 185 1.020 69.375 33.222 88.724 -99.200 -91.000 PHE 189 1.000 73.501 35.847 96.846 -99.200 -91.000 PHE 196 1.000 71.928 33.796 106.141 -99.200 -91.000 TYR 202 0.840 70.858 46.724 93.097 -99.200 -91.000 TRP 204 1.040 72.619 51.266 87.710 -99.200 -91.000 TRP6 204 1.020 73.501 53.373 87.155 -99.200 -91.000 HIS 209 0.900 75.808 42.096 85.321 -99.200 -91.000 TRP 211 1.040 78.875 43.943 90.901 -99.200 -91.000 TRP6 211 1.020 78.941 45.141 88.874 -99.200 -91.000 TYR 214 0.840 80.905 39.595 102.659 -99.200 -91.000 PHE 215 1.000 84.251 45.987 105.268 -99.200 -91.000 PHE 218 1.000 90.661 36.277 106.353 -99.200 -91.000 TRP 222 1.040 82.799 48.040 100.883 -99.200 -91.000 TRP6 222 1.020 80.666 47.390 101.613 -99.200 -91.000 HIS 224 0.900 82.512 40.733 91.480 -99.200 -91.000 PHE 232 1.000 84.103 35.896 98.613 -99.200 -91.000 TYR 236 0.840 89.284 38.932 87.841 -99.200 -91.000 TYR 238 0.840 80.618 42.099 86.522 -99.200 -91.000 TRP 242 1.040 81.653 38.419 81.684 -99.200 -91.000 TRP6 242 1.020 79.581 39.028 82.628 -99.200 -91.000 TYR 247 0.840 79.141 57.803 84.856 -99.200 -91.000 PHE 251 1.000 73.099 53.500 94.040 -99.200 -91.000 TYR 263 0.840 83.120 46.392 90.502 -99.200 -91.000 PHE 281 1.000 77.214 68.424 96.824 -99.200 -91.000 PHE 285 1.000 73.318 66.917 100.558 -99.200 -91.000 TYR 292 0.840 72.107 65.157 108.360 -99.200 -91.000 TYR 300 0.840 87.806 58.568 113.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3wA1 ASN 8 HA -0.02 -0.03 0.13 -0.75 4.76 4.08 1x3wA1 ASN 8 HB2 -0.01 0.04 0.06 -0.04 2.88 2.93 1x3wA1 ASN 8 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.71 1x3wA1 ASN 8 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 1x3wA1 ASN 8 HD22 -0.02 0.05 0.03 -0.04 7.74 7.75 1x3wA1 ASN 9 H -0.05 0.02 0.02 -0.55 8.53 7.98 1x3wA1 ASN 9 HA -0.03 0.10 0.36 -0.75 4.76 4.43 1x3wA1 ASN 9 HB2 -0.02 0.19 -0.16 -0.04 2.88 2.85 1x3wA1 ASN 9 HB3 -0.03 -0.06 0.04 -0.04 2.79 2.70 1x3wA1 ASN 9 HD21 -0.00 -0.03 0.04 -0.04 7.03 6.99 1x3wA1 ASN 9 HD22 -0.04 -0.06 0.11 -0.04 7.74 7.72 1x3wA1 ILE 10 H -0.13 0.13 0.08 -0.55 8.25 7.78 1x3wA1 ILE 10 HA -0.18 -0.00 0.23 -0.75 4.18 3.48 1x3wA1 ILE 10 HB -0.41 0.06 -0.06 -0.04 1.89 1.44 1x3wA1 ILE 10 HG12 -0.16 -0.05 0.09 -0.04 1.49 1.32 1x3wA1 ILE 10 HG13 -0.80 -0.00 -0.03 -0.04 1.21 0.34 1x3wA1 ILE 10 HG23 -0.10 0.01 0.06 -0.04 0.93 0.85 1x3wA1 ILE 10 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.84 1x3wA1 ASP 11 H -0.20 0.12 0.15 -0.55 8.40 7.92 1x3wA1 ASP 11 HA -0.18 0.16 0.73 -0.75 4.63 4.59 1x3wA1 ASP 11 HB2 -0.08 0.11 0.11 -0.04 2.71 2.81 1x3wA1 ASP 11 HB3 -0.08 0.02 0.19 -0.04 2.70 2.78 1x3wA1 PHE 12 H -0.06 0.23 0.24 -0.55 8.34 8.20 1x3wA1 PHE 12 HA 0.00 0.16 0.53 -0.75 4.62 4.56 1x3wA1 PHE 12 HB2 0.00 -0.01 0.17 -0.04 3.15 3.27 1x3wA1 PHE 12 HB3 0.00 0.03 0.02 -0.04 3.06 3.08 1x3wA1 PHE 12 HD2 0.00 -0.01 0.00 -0.04 7.28 7.24 1x3wA1 PHE 12 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1x3wA1 PHE 12 HZ 0.00 0.00 -0.04 -0.04 7.32 7.24 1x3wA1 ASP 13 H 0.13 0.13 0.11 -0.55 8.40 8.21 1x3wA1 ASP 13 HA 0.07 0.08 0.33 -0.75 4.63 4.36 1x3wA1 ASP 13 HB2 0.04 -0.04 0.12 -0.04 2.71 2.78 1x3wA1 ASP 13 HB3 0.03 0.07 -0.00 -0.04 2.70 2.77 1x3wA1 SER 14 H 0.02 0.04 -0.40 -0.55 8.46 7.58 1x3wA1 SER 14 HA 0.02 0.07 0.43 -0.75 4.49 4.25 1x3wA1 SER 14 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 1x3wA1 SER 14 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.86 1x3wA1 ILE 15 H 0.03 0.18 -0.20 -0.55 8.25 7.72 1x3wA1 ILE 15 HA 0.03 0.06 0.47 -0.75 4.18 3.99 1x3wA1 ILE 15 HB 0.01 -0.03 0.14 -0.04 1.89 1.96 1x3wA1 ILE 15 HG12 0.06 -0.06 0.02 -0.04 1.49 1.48 1x3wA1 ILE 15 HG13 0.08 0.02 -0.04 -0.04 1.21 1.23 1x3wA1 ILE 15 HG23 0.14 -0.02 0.19 -0.04 0.93 1.19 1x3wA1 ILE 15 HD13 0.03 0.00 0.09 -0.04 0.88 0.97 1x3wA1 ALA 16 H 0.08 0.71 -0.13 -0.55 8.40 8.52 1x3wA1 ALA 16 HA 0.05 0.00 0.46 -0.75 4.34 4.09 1x3wA1 ALA 16 HB3 0.05 -0.02 0.04 -0.04 1.41 1.44 1x3wA1 LYS 17 H 0.04 0.43 0.03 -0.55 8.42 8.37 1x3wA1 LYS 17 HA 0.03 -0.06 0.22 -0.75 4.32 3.76 1x3wA1 LYS 17 HB2 0.03 -0.04 0.13 -0.04 1.87 1.94 1x3wA1 LYS 17 HB3 0.03 0.15 0.16 -0.04 1.79 2.08 1x3wA1 LYS 17 HG2 0.02 0.02 0.09 -0.04 1.46 1.54 1x3wA1 LYS 17 HG3 0.02 -0.05 0.08 -0.04 1.46 1.46 1x3wA1 LYS 17 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1x3wA1 LYS 17 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 1x3wA1 LYS 17 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 1x3wA1 LYS 17 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1x3wA1 LEU 19 HA 0.07 -0.14 0.40 -0.75 4.35 3.93 1x3wA1 LEU 19 HB2 0.05 0.04 0.20 -0.04 1.64 1.89 1x3wA1 LEU 19 HB3 0.04 0.15 0.26 -0.04 1.64 2.05 1x3wA1 LEU 19 HG 0.02 -0.05 -0.22 -0.04 1.64 1.35 1x3wA1 LEU 19 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 1x3wA1 LEU 19 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1x3wA1 LEU 20 H 0.05 0.49 -0.19 -0.55 8.37 8.17 1x3wA1 LEU 20 HA 0.12 -0.05 0.39 -0.75 4.35 4.06 1x3wA1 LEU 20 HB2 0.05 0.22 0.05 -0.04 1.64 1.92 1x3wA1 LEU 20 HB3 0.07 -0.04 -0.08 -0.04 1.64 1.55 1x3wA1 LEU 20 HG 0.06 -0.03 -0.02 -0.04 1.64 1.60 1x3wA1 LEU 20 HD13 0.07 -0.02 0.02 -0.04 0.93 0.97 1x3wA1 LEU 20 HD23 0.03 0.00 -0.14 -0.04 0.89 0.74 1x3wA1 ILE 21 H 0.06 0.49 -0.10 -0.55 8.25 8.15 1x3wA1 ILE 21 HA 0.02 0.02 0.46 -0.75 4.18 3.93 1x3wA1 ILE 21 HB 0.03 0.09 0.10 -0.04 1.89 2.07 1x3wA1 ILE 21 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.43 1x3wA1 ILE 21 HG13 0.02 -0.06 0.01 -0.04 1.21 1.13 1x3wA1 ILE 21 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1x3wA1 ILE 21 HD13 0.02 0.08 0.04 -0.04 0.88 0.98 1x3wA1 LYS 22 H 0.07 0.22 0.07 -0.55 8.42 8.22 1x3wA1 LYS 22 HA 0.07 -0.01 0.36 -0.75 4.32 3.98 1x3wA1 LYS 22 HB2 0.09 0.13 0.16 -0.04 1.87 2.21 1x3wA1 LYS 22 HB3 0.08 -0.05 0.13 -0.04 1.79 1.91 1x3wA1 LYS 22 HG2 0.04 -0.06 0.04 -0.04 1.46 1.44 1x3wA1 LYS 22 HG3 0.05 0.10 0.08 -0.04 1.46 1.65 1x3wA1 LYS 22 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1x3wA1 LYS 22 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 1x3wA1 LYS 22 HE2 0.04 -0.01 0.05 -0.04 2.99 3.03 1x3wA1 LYS 22 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 1x3wA1 TYR 23 H 0.23 0.49 -0.69 -0.55 8.29 7.77 1x3wA1 TYR 23 HA 0.18 0.03 0.60 -0.75 4.56 4.61 1x3wA1 TYR 23 HB2 0.10 -0.01 -0.05 -0.04 3.06 3.06 1x3wA1 TYR 23 HB3 0.09 0.19 0.13 -0.04 2.98 3.35 1x3wA1 TYR 23 HD2 0.16 0.03 -0.01 -0.04 7.15 7.29 1x3wA1 TYR 23 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 1x3wA1 LYS 24 H 0.18 0.73 0.21 -0.55 8.42 8.98 1x3wA1 LYS 24 HA -0.04 -0.04 0.39 -0.75 4.32 3.88 1x3wA1 LYS 24 HB2 -0.28 -0.03 0.18 -0.04 1.87 1.69 1x3wA1 LYS 24 HB3 -0.09 0.15 0.26 -0.04 1.79 2.06 1x3wA1 LYS 24 HG2 -0.23 0.02 -0.13 -0.04 1.46 1.09 1x3wA1 LYS 24 HG3 -0.59 -0.05 0.14 -0.04 1.46 0.92 1x3wA1 LYS 24 HD2 -0.71 -0.02 0.04 -0.04 1.69 0.96 1x3wA1 LYS 24 HD3 -0.25 -0.00 0.01 -0.04 1.68 1.40 1x3wA1 LYS 24 HE2 -0.25 0.01 0.03 -0.04 2.99 2.75 1x3wA1 LYS 24 HE3 -0.62 -0.01 0.08 -0.04 2.99 2.40 1x3wA1 ASP 25 H 0.02 0.23 -0.92 -0.55 8.40 7.17 1x3wA1 ASP 25 HA -0.02 0.09 0.60 -0.75 4.63 4.54 1x3wA1 ASP 25 HB2 0.06 0.10 0.05 -0.04 2.71 2.87 1x3wA1 ASP 25 HB3 0.05 -0.02 -0.07 -0.04 2.70 2.62 1x3wA1 PHE 26 H 0.16 0.42 0.05 -0.55 8.34 8.42 1x3wA1 PHE 26 HA -0.03 -0.00 0.37 -0.75 4.62 4.21 1x3wA1 PHE 26 HB2 0.00 -0.01 0.18 -0.04 3.15 3.28 1x3wA1 PHE 26 HB3 -0.02 0.14 0.33 -0.04 3.06 3.48 1x3wA1 PHE 26 HD2 0.02 -0.02 0.07 -0.04 7.28 7.31 1x3wA1 PHE 26 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 1x3wA1 PHE 26 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1x3wA1 ILE 27 H -0.44 0.70 -0.11 -0.55 8.25 7.85 1x3wA1 ILE 27 HA -0.80 -0.01 0.42 -0.75 4.18 3.03 1x3wA1 ILE 27 HB -0.30 0.06 0.03 -0.04 1.89 1.64 1x3wA1 ILE 27 HG12 -1.02 -0.02 -0.09 -0.04 1.49 0.32 1x3wA1 ILE 27 HG13 -0.59 -0.01 -0.01 -0.04 1.21 0.56 1x3wA1 ILE 27 HG23 -0.19 -0.00 -0.21 -0.04 0.93 0.49 1x3wA1 ILE 27 HD13 -1.01 0.03 -0.01 -0.04 0.88 -0.15 1x3wA1 LEU 28 H -0.11 0.38 -0.41 -0.55 8.37 7.68 1x3wA1 LEU 28 HA -0.01 -0.01 0.25 -0.75 4.35 3.83 1x3wA1 LEU 28 HB2 -0.05 0.37 0.27 -0.04 1.64 2.20 1x3wA1 LEU 28 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 1x3wA1 LEU 28 HG 0.02 -0.04 0.11 -0.04 1.64 1.69 1x3wA1 LEU 28 HD13 0.04 0.01 0.01 -0.04 0.93 0.94 1x3wA1 LEU 28 HD23 -0.04 -0.01 0.09 -0.04 0.89 0.89 1x3wA1 SER 29 H -0.06 0.26 -0.94 -0.55 8.46 7.17 1x3wA1 SER 29 HA 0.06 0.09 0.83 -0.75 4.49 4.72 1x3wA1 SER 29 HB2 0.16 0.14 0.11 -0.04 3.95 4.32 1x3wA1 SER 29 HB3 0.10 -0.09 -0.01 -0.04 3.93 3.89 1x3wA1 LYS 30 H -0.04 0.40 0.19 -0.55 8.42 8.42 1x3wA1 LYS 30 HA 0.08 -0.03 0.57 -0.75 4.32 4.19 1x3wA1 LYS 30 HB2 -0.26 -0.02 0.21 -0.04 1.87 1.76 1x3wA1 LYS 30 HB3 -0.54 0.17 0.29 -0.04 1.79 1.66 1x3wA1 LYS 30 HG2 -0.18 0.04 -0.09 -0.04 1.46 1.19 1x3wA1 LYS 30 HG3 -0.01 -0.07 0.07 -0.04 1.46 1.41 1x3wA1 LYS 30 HD2 -0.48 -0.02 0.05 -0.04 1.69 1.20 1x3wA1 LYS 30 HD3 -0.83 0.02 0.03 -0.04 1.68 0.87 1x3wA1 LYS 30 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1x3wA1 LYS 30 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 1x3wA1 PHE 31 H -0.07 0.31 -0.08 -0.55 8.34 7.95 1x3wA1 PHE 31 HA -0.03 0.13 0.51 -0.75 4.62 4.48 1x3wA1 PHE 31 HB2 -0.04 -0.02 -0.03 -0.04 3.15 3.02 1x3wA1 PHE 31 HB3 -0.05 0.03 0.05 -0.04 3.06 3.05 1x3wA1 PHE 31 HD2 -0.06 0.11 -0.13 -0.04 7.28 7.16 1x3wA1 PHE 31 HE2 -0.06 -0.05 0.00 -0.04 7.38 7.23 1x3wA1 PHE 31 HZ -0.05 -0.06 -0.01 -0.04 7.32 7.15 1x3wA1 LYS 32 H 0.11 -0.08 -0.72 -0.55 8.42 7.19 1x3wA1 LYS 32 HA 0.13 0.06 0.69 -0.75 4.32 4.45 1x3wA1 LYS 32 HB2 0.07 0.32 0.24 -0.04 1.87 2.46 1x3wA1 LYS 32 HB3 0.08 0.07 0.11 -0.04 1.79 2.01 1x3wA1 LYS 32 HG2 0.05 -0.05 0.07 -0.04 1.46 1.49 1x3wA1 LYS 32 HG3 0.07 -0.20 0.15 -0.04 1.46 1.44 1x3wA1 LYS 32 HD2 0.04 -0.08 0.08 -0.04 1.69 1.69 1x3wA1 LYS 32 HD3 0.07 0.08 0.11 -0.04 1.68 1.90 1x3wA1 LYS 32 HE2 0.04 0.17 0.10 -0.04 2.99 3.27 1x3wA1 LYS 32 HE3 0.03 -0.08 0.05 -0.04 2.99 2.95 1x3wA1 LYS 33 H 0.10 0.02 0.06 -0.55 8.42 8.05 1x3wA1 LYS 33 HA 0.05 -0.09 0.37 -0.75 4.32 3.90 1x3wA1 LYS 33 HB2 0.09 -0.00 -0.25 -0.04 1.87 1.66 1x3wA1 LYS 33 HB3 0.06 -0.05 0.01 -0.04 1.79 1.77 1x3wA1 LYS 33 HG2 0.07 -0.05 -0.17 -0.04 1.46 1.27 1x3wA1 LYS 33 HG3 0.11 0.36 -0.85 -0.04 1.46 1.04 1x3wA1 LYS 33 HD2 0.06 -0.07 -0.08 -0.04 1.69 1.56 1x3wA1 LYS 33 HD3 0.08 -0.00 -0.09 -0.04 1.68 1.63 1x3wA1 LYS 33 HE2 0.09 -0.09 -0.06 -0.04 2.99 2.89 1x3wA1 LYS 33 HE3 0.12 0.22 -0.08 -0.04 2.99 3.21 1x3wA1 ALA 34 H -0.02 0.08 0.10 -0.55 8.40 8.01 1x3wA1 ALA 34 HA 0.27 0.17 0.79 -0.75 4.34 4.81 1x3wA1 ALA 34 HB3 -0.02 0.00 0.09 -0.04 1.41 1.45 1x3wA1 ALA 35 H 0.22 0.25 0.07 -0.55 8.40 8.39 1x3wA1 ALA 35 HA 0.10 0.22 0.80 -0.75 4.34 4.70 1x3wA1 ALA 35 HB3 0.14 0.01 0.13 -0.04 1.41 1.64 1x3wA1 PRO 36 HA 0.10 0.14 0.52 -0.51 4.44 4.69 1x3wA1 PRO 36 HB2 0.05 0.04 -0.00 -0.04 2.28 2.32 1x3wA1 PRO 36 HB3 0.05 0.09 0.06 -0.04 2.02 2.18 1x3wA1 PRO 36 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 1x3wA1 PRO 36 HG3 0.04 0.12 0.09 -0.04 2.03 2.25 1x3wA1 PRO 36 HD2 0.06 -0.01 0.24 -0.04 3.68 3.92 1x3wA1 PRO 36 HD3 0.06 0.30 0.31 -0.04 3.65 4.29 1x3wA1 VAL 37 H 0.06 0.17 -0.03 -0.55 8.24 7.89 1x3wA1 VAL 37 HA 0.03 0.13 0.51 -0.75 4.13 4.05 1x3wA1 VAL 37 HB 0.01 0.04 -0.01 -0.04 2.12 2.12 1x3wA1 VAL 37 HG13 0.02 0.02 0.04 -0.04 0.97 1.01 1x3wA1 VAL 37 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 1x3wA1 GLU 38 H 0.09 0.10 -0.28 -0.55 8.60 7.96 1x3wA1 GLU 38 HA -0.05 0.10 0.57 -0.75 4.29 4.16 1x3wA1 GLU 38 HB2 0.22 0.10 0.13 -0.04 2.09 2.50 1x3wA1 GLU 38 HB3 0.20 0.02 -0.02 -0.04 1.99 2.15 1x3wA1 GLU 38 HG2 0.01 -0.01 0.01 -0.04 2.34 2.32 1x3wA1 GLU 38 HG3 0.12 -0.05 0.04 -0.04 2.34 2.40 1x3wA1 ASN 39 H 0.15 0.44 -0.05 -0.55 8.53 8.52 1x3wA1 ASN 39 HA 0.11 0.02 0.33 -0.75 4.76 4.47 1x3wA1 ASN 39 HB2 0.19 0.20 0.19 -0.04 2.88 3.42 1x3wA1 ASN 39 HB3 0.13 0.08 0.03 -0.04 2.79 2.99 1x3wA1 ASN 39 HD21 0.19 0.01 -0.01 -0.04 7.03 7.18 1x3wA1 ASN 39 HD22 0.14 0.01 -0.07 -0.04 7.74 7.78 1x3wA1 ILE 40 H 0.07 0.22 -0.73 -0.55 8.25 7.25 1x3wA1 ILE 40 HA 0.06 0.05 0.44 -0.75 4.18 3.98 1x3wA1 ILE 40 HB 0.03 -0.04 0.03 -0.04 1.89 1.87 1x3wA1 ILE 40 HG12 0.02 -0.05 0.09 -0.04 1.49 1.51 1x3wA1 ILE 40 HG13 0.02 0.21 0.04 -0.04 1.21 1.44 1x3wA1 ILE 40 HG23 0.05 0.08 0.04 -0.04 0.93 1.05 1x3wA1 ILE 40 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.72 1x3wA1 ARG 41 H 0.01 0.30 -0.03 -0.55 8.46 8.18 1x3wA1 ARG 41 HA -0.01 0.01 0.40 -0.75 4.34 3.99 1x3wA1 ARG 41 HB2 -0.09 0.03 0.15 -0.04 1.90 1.94 1x3wA1 ARG 41 HB3 -0.15 0.05 0.24 -0.04 1.80 1.90 1x3wA1 ARG 41 HG2 -0.04 -0.03 -0.27 -0.04 1.67 1.30 1x3wA1 ARG 41 HG3 -0.11 -0.02 0.03 -0.04 1.67 1.52 1x3wA1 ARG 41 HD2 -0.46 0.02 0.02 -0.04 3.22 2.75 1x3wA1 ARG 41 HD3 -1.26 0.00 -0.04 -0.04 3.22 1.88 1x3wA1 PHE 42 H 0.16 0.61 -0.08 -0.55 8.34 8.47 1x3wA1 PHE 42 HA 0.12 -0.02 0.42 -0.75 4.62 4.38 1x3wA1 PHE 42 HB2 -0.74 -0.03 0.01 -0.04 3.15 2.35 1x3wA1 PHE 42 HB3 -0.43 0.09 0.05 -0.04 3.06 2.72 1x3wA1 PHE 42 HD2 -0.12 0.01 -0.01 -0.04 7.28 7.12 1x3wA1 PHE 42 HE2 0.09 -0.00 -0.06 -0.04 7.38 7.37 1x3wA1 PHE 42 HZ 0.08 0.02 -0.07 -0.04 7.32 7.31 1x3wA1 GLN 43 H 0.08 0.62 -0.10 -0.55 8.47 8.52 1x3wA1 GLN 43 HA -0.49 -0.02 0.25 -0.75 4.36 3.34 1x3wA1 GLN 43 HB2 0.08 0.30 0.24 -0.04 2.15 2.73 1x3wA1 GLN 43 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1x3wA1 GLN 43 HG2 0.09 -0.02 0.00 -0.04 2.40 2.43 1x3wA1 GLN 43 HG3 0.12 -0.03 -0.04 -0.04 2.39 2.40 1x3wA1 GLN 43 HE21 0.09 -0.00 -0.01 -0.04 6.97 7.01 1x3wA1 GLN 43 HE22 0.07 -0.01 0.01 -0.04 7.69 7.71 1x3wA1 ASN 44 H -0.04 0.51 -0.26 -0.55 8.53 8.19 1x3wA1 ASN 44 HA 0.14 0.03 0.46 -0.75 4.76 4.63 1x3wA1 ASN 44 HB2 0.05 -0.04 0.08 -0.04 2.88 2.93 1x3wA1 ASN 44 HB3 0.02 0.27 0.18 -0.04 2.79 3.21 1x3wA1 ASN 44 HD21 0.01 -0.10 -0.03 -0.04 7.03 6.87 1x3wA1 ASN 44 HD22 0.00 0.15 0.15 -0.04 7.74 8.00 1x3wA1 LEU 45 H -0.06 0.75 0.08 -0.55 8.37 8.60 1x3wA1 LEU 45 HA -0.00 -0.06 0.55 -0.75 4.35 4.09 1x3wA1 LEU 45 HB2 0.05 -0.01 0.16 -0.04 1.64 1.81 1x3wA1 LEU 45 HB3 0.04 0.16 0.22 -0.04 1.64 2.02 1x3wA1 LEU 45 HG 0.05 -0.12 0.07 -0.04 1.64 1.60 1x3wA1 LEU 45 HD13 0.15 -0.03 0.02 -0.04 0.93 1.04 1x3wA1 LEU 45 HD23 0.08 0.01 -0.23 -0.04 0.89 0.70 1x3wA1 VAL 46 H -0.34 0.66 -0.11 -0.55 8.24 7.90 1x3wA1 VAL 46 HA -0.20 -0.08 0.45 -0.75 4.13 3.55 1x3wA1 VAL 46 HB -0.76 0.36 0.06 -0.04 2.12 1.74 1x3wA1 VAL 46 HG13 -0.39 -0.03 -0.13 -0.04 0.97 0.38 1x3wA1 VAL 46 HG23 -0.78 0.01 -0.08 -0.04 0.95 0.06 1x3wA1 HIS 47 H -0.26 0.27 -0.41 -0.55 8.41 7.46 1x3wA1 HIS 47 HA -0.04 0.10 0.69 -0.75 4.63 4.62 1x3wA1 HIS 47 HB2 -0.04 0.07 0.11 -0.04 3.26 3.36 1x3wA1 HIS 47 HB3 -0.03 -0.06 0.08 -0.04 3.20 3.14 1x3wA1 HIS 47 HD2 -0.05 -0.01 -0.07 -0.04 6.97 6.80 1x3wA1 HIS 47 HE1 -0.05 -0.08 -0.04 -0.04 7.75 7.53 1x3wA1 THR 48 H 0.01 0.29 0.02 -0.55 8.28 8.05 1x3wA1 THR 48 HA 0.04 0.04 0.58 -0.75 4.39 4.30 1x3wA1 THR 48 HB 0.03 -0.07 0.21 -0.04 4.32 4.45 1x3wA1 THR 48 HG23 0.03 -0.03 -0.00 -0.04 1.22 1.17 1x3wA1 ASN 49 H 0.02 0.56 0.16 -0.55 8.53 8.73 1x3wA1 ASN 49 HA 0.05 0.15 0.92 -0.75 4.76 5.12 1x3wA1 ASN 49 HB2 0.06 0.02 0.09 -0.04 2.88 3.01 1x3wA1 ASN 49 HB3 0.07 0.04 0.17 -0.04 2.79 3.02 1x3wA1 ASN 49 HD21 0.35 -0.08 -0.10 -0.04 7.03 7.15 1x3wA1 ASN 49 HD22 0.15 -0.00 0.02 -0.04 7.74 7.87 1x3wA1 GLN 50 H 0.07 0.16 0.21 -0.55 8.47 8.36 1x3wA1 GLN 50 HA 0.01 0.26 0.76 -0.75 4.36 4.63 1x3wA1 GLN 50 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 1x3wA1 GLN 50 HB3 0.03 0.14 0.08 -0.04 2.02 2.23 1x3wA1 GLN 50 HG2 0.08 -0.06 0.20 -0.04 2.40 2.58 1x3wA1 GLN 50 HG3 0.09 -0.02 -0.05 -0.04 2.39 2.37 1x3wA1 GLN 50 HE21 0.05 0.04 0.03 -0.04 6.97 7.05 1x3wA1 GLN 50 HE22 0.07 -0.04 0.05 -0.04 7.69 7.74 1x3wA1 PHE 51 H 0.20 0.18 0.14 -0.55 8.34 8.30 1x3wA1 PHE 51 HA -0.02 0.08 0.48 -0.75 4.62 4.41 1x3wA1 PHE 51 HB2 -0.01 0.05 0.16 -0.04 3.15 3.31 1x3wA1 PHE 51 HB3 -0.02 0.14 0.09 -0.04 3.06 3.23 1x3wA1 PHE 51 HD2 -0.03 0.04 -0.21 -0.04 7.28 7.05 1x3wA1 PHE 51 HE2 -0.16 0.01 -0.09 -0.04 7.38 7.10 1x3wA1 PHE 51 HZ -0.67 -0.01 -0.09 -0.04 7.32 6.51 1x3wA1 ALA 52 H 0.15 0.10 -0.52 -0.55 8.40 7.59 1x3wA1 ALA 52 HA 0.01 0.01 0.46 -0.75 4.34 4.07 1x3wA1 ALA 52 HB3 0.04 0.10 -0.04 -0.04 1.41 1.48 1x3wA1 GLN 53 H -0.04 0.24 -0.05 -0.55 8.47 8.07 1x3wA1 GLN 53 HA -0.09 0.01 0.46 -0.75 4.36 3.98 1x3wA1 GLN 53 HB2 -0.04 -0.01 0.37 -0.04 2.15 2.44 1x3wA1 GLN 53 HB3 -0.06 -0.06 -0.00 -0.04 2.02 1.85 1x3wA1 GLN 53 HG2 -0.09 0.36 0.20 -0.04 2.40 2.83 1x3wA1 GLN 53 HG3 -0.03 -0.02 0.08 -0.04 2.39 2.38 1x3wA1 GLN 53 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.81 1x3wA1 GLN 53 HE22 -0.03 0.09 -0.06 -0.04 7.69 7.64 1x3wA1 GLY 54 H -0.13 0.91 -0.05 -0.55 8.43 8.62 1x3wA1 GLY 54 HA2 -0.24 -0.00 0.34 -0.51 4.01 3.60 1x3wA1 GLY 54 HA3 -0.35 0.04 0.30 -0.51 4.01 3.50 1x3wA1 VAL 55 H -0.37 0.46 -0.13 -0.55 8.24 7.65 1x3wA1 VAL 55 HA -0.17 -0.02 0.28 -0.75 4.13 3.47 1x3wA1 VAL 55 HB 0.09 -0.06 0.02 -0.04 2.12 2.13 1x3wA1 VAL 55 HG13 -0.39 0.07 0.05 -0.04 0.97 0.66 1x3wA1 VAL 55 HG23 -0.04 0.07 -0.08 -0.04 0.95 0.87 1x3wA1 LEU 56 H -0.09 0.52 -0.35 -0.55 8.37 7.90 1x3wA1 LEU 56 HA 0.04 -0.01 0.37 -0.75 4.35 4.00 1x3wA1 LEU 56 HB2 0.04 -0.01 0.05 -0.04 1.64 1.68 1x3wA1 LEU 56 HB3 -0.04 0.14 0.22 -0.04 1.64 1.91 1x3wA1 LEU 56 HG 0.06 -0.02 -0.04 -0.04 1.64 1.60 1x3wA1 LEU 56 HD13 0.00 -0.00 -0.23 -0.04 0.93 0.66 1x3wA1 LEU 56 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.01 1x3wA1 GLY 57 H -0.12 0.81 0.04 -0.55 8.43 8.62 1x3wA1 GLY 57 HA2 -0.08 0.01 0.41 -0.51 4.01 3.84 1x3wA1 GLY 57 HA3 -0.14 0.05 0.30 -0.51 4.01 3.71 1x3wA1 GLN 58 H -0.30 0.62 -0.09 -0.55 8.47 8.15 1x3wA1 GLN 58 HA -0.40 -0.04 0.34 -0.75 4.36 3.50 1x3wA1 GLN 58 HB2 -0.94 0.05 0.07 -0.04 2.15 1.29 1x3wA1 GLN 58 HB3 -1.20 -0.06 0.02 -0.04 2.02 0.74 1x3wA1 GLN 58 HG2 -0.55 -0.06 -0.00 -0.04 2.40 1.74 1x3wA1 GLN 58 HG3 -0.53 0.56 -0.00 -0.04 2.39 2.38 1x3wA1 GLN 58 HE21 -2.61 -0.03 -0.13 -0.04 6.97 4.16 1x3wA1 GLN 58 HE22 -0.86 -0.05 -0.46 -0.04 7.69 6.28 1x3wA1 SER 59 H -0.12 0.76 -0.19 -0.55 8.46 8.36 1x3wA1 SER 59 HA 0.10 -0.09 0.28 -0.75 4.49 4.02 1x3wA1 SER 59 HB2 0.08 -0.06 0.00 -0.04 3.95 3.93 1x3wA1 SER 59 HB3 0.13 0.10 0.14 -0.04 3.93 4.25 1x3wA1 GLN 60 H -0.05 0.65 -0.11 -0.55 8.47 8.41 1x3wA1 GLN 60 HA -0.03 -0.00 0.30 -0.75 4.36 3.87 1x3wA1 GLN 60 HB2 -0.03 0.13 0.19 -0.04 2.15 2.39 1x3wA1 GLN 60 HB3 -0.02 -0.06 -0.08 -0.04 2.02 1.82 1x3wA1 GLN 60 HG2 -0.00 -0.05 0.02 -0.04 2.40 2.33 1x3wA1 GLN 60 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 1x3wA1 GLN 60 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.77 1x3wA1 GLN 60 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.67 1x3wA1 HIS 61 H -0.05 0.44 -0.31 -0.55 8.41 7.95 1x3wA1 HIS 61 HA -0.09 0.09 0.79 -0.75 4.63 4.67 1x3wA1 HIS 61 HB2 -0.13 -0.01 0.04 -0.04 3.26 3.13 1x3wA1 HIS 61 HB3 -0.21 -0.05 0.18 -0.04 3.20 3.08 1x3wA1 HIS 61 HD2 -0.20 -0.03 -0.05 -0.04 6.97 6.65 1x3wA1 HIS 61 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.60 1x3wA1 LEU 62 H -0.12 0.36 0.15 -0.55 8.37 8.22 1x3wA1 LEU 62 HA -0.07 -0.04 0.20 -0.75 4.35 3.69 1x3wA1 LEU 62 HB2 -0.22 0.05 0.06 -0.04 1.64 1.49 1x3wA1 LEU 62 HB3 -0.08 -0.01 0.02 -0.04 1.64 1.53 1x3wA1 LEU 62 HG -0.20 -0.03 0.15 -0.04 1.64 1.52 1x3wA1 LEU 62 HD13 -0.65 -0.01 -0.02 -0.04 0.93 0.21 1x3wA1 LEU 62 HD23 -0.63 -0.01 0.01 -0.04 0.89 0.21 1x3wA1 CYS 63 H -0.05 0.50 -0.31 -0.55 8.50 8.10 1x3wA1 CYS 63 HA 0.05 -0.12 -0.20 -0.75 4.58 3.55 1x3wA1 CYS 63 HB2 -0.01 0.59 0.04 -0.04 2.97 3.55 1x3wA1 CYS 63 HB3 -0.01 -0.02 -0.06 -0.04 2.97 2.84 1x3wA1 THR 64 H -0.07 0.45 -0.68 -0.55 8.28 7.43 1x3wA1 THR 64 HA -0.02 0.14 0.84 -0.75 4.39 4.59 1x3wA1 THR 64 HB -0.10 -0.11 0.14 -0.04 4.32 4.21 1x3wA1 THR 64 HG23 -0.05 0.01 -0.03 -0.04 1.22 1.11 1x3wA1 VAL 65 H -0.17 0.19 0.14 -0.55 8.24 7.84 1x3wA1 VAL 65 HA -0.31 -0.03 0.43 -0.75 4.13 3.48 1x3wA1 VAL 65 HB -0.42 0.12 -0.24 -0.04 2.12 1.54 1x3wA1 VAL 65 HG13 -0.39 -0.03 -0.20 -0.04 0.97 0.31 1x3wA1 VAL 65 HG23 -0.73 0.01 0.06 -0.04 0.95 0.26 1x3wA1 TYR 66 H 0.19 0.73 0.41 -0.55 8.29 9.06 1x3wA1 TYR 66 HA 0.27 0.03 0.73 -0.75 4.56 4.84 1x3wA1 TYR 66 HB2 0.06 0.14 0.13 -0.04 3.06 3.35 1x3wA1 TYR 66 HB3 0.10 -0.08 0.22 -0.04 2.98 3.18 1x3wA1 TYR 66 HD2 0.02 0.12 0.05 -0.04 7.15 7.30 1x3wA1 TYR 66 HE2 -0.08 0.09 0.03 -0.04 6.85 6.85 1x3wA1 ASP 67 H -0.05 0.13 -0.73 -0.55 8.40 7.20 1x3wA1 ASP 67 HA 0.46 0.23 0.94 -0.75 4.63 5.51 1x3wA1 ASP 67 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1x3wA1 ASP 67 HB3 0.01 -0.02 0.12 -0.04 2.70 2.77 1x3wA1 ASN 68 H 0.05 0.26 -0.36 -0.55 8.53 7.93 1x3wA1 ASN 68 HA -0.20 0.25 0.85 -0.75 4.76 4.90 1x3wA1 ASN 68 HB2 -0.86 0.03 0.19 -0.04 2.88 2.20 1x3wA1 ASN 68 HB3 -0.64 -0.25 0.10 -0.04 2.79 1.96 1x3wA1 ASN 68 HD21 -1.51 0.02 0.05 -0.04 7.03 5.55 1x3wA1 ASN 68 HD22 -4.69 -0.06 0.07 -0.04 7.74 3.02 1x3wA1 PRO 69 HA 0.19 0.08 0.14 -0.51 4.44 4.34 1x3wA1 PRO 69 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 1x3wA1 PRO 69 HB3 -0.06 0.09 0.05 -0.04 2.02 2.05 1x3wA1 PRO 69 HG2 -0.06 0.06 0.04 -0.04 2.03 2.03 1x3wA1 PRO 69 HG3 -0.11 0.10 -0.03 -0.04 2.03 1.96 1x3wA1 PRO 69 HD2 -0.06 0.04 0.16 -0.04 3.68 3.77 1x3wA1 PRO 69 HD3 -0.06 0.39 0.18 -0.04 3.65 4.12 1x3wA1 SER 70 H -0.02 0.11 -0.29 -0.55 8.46 7.72 1x3wA1 SER 70 HA 0.05 0.07 0.47 -0.75 4.49 4.34 1x3wA1 SER 70 HB2 0.05 0.04 0.00 -0.04 3.95 4.00 1x3wA1 SER 70 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 1x3wA1 TRP 71 H 0.06 0.12 -0.06 -0.55 7.97 7.55 1x3wA1 TRP 71 HA -0.03 -0.03 0.30 -0.75 4.62 4.11 1x3wA1 TRP 71 HB2 -0.16 0.08 0.17 -0.04 3.23 3.29 1x3wA1 TRP 71 HB3 -0.13 0.00 -0.04 -0.04 3.23 3.02 1x3wA1 TRP 71 HD1 -0.03 -0.05 -0.01 -0.04 7.22 7.09 1x3wA1 TRP 71 HE1 -0.04 -0.00 0.02 -0.04 10.20 10.13 1x3wA1 TRP 71 HE3 -0.19 -0.00 0.06 -0.04 7.59 7.42 1x3wA1 TRP 71 HZ2 -0.08 -0.04 0.04 -0.04 7.44 7.32 1x3wA1 TRP 71 HZ3 -0.52 -0.01 -0.10 -0.04 7.13 6.46 1x3wA1 TRP 71 HH2 -0.21 -0.03 0.02 -0.04 7.19 6.94 1x3wA1 HIS 72 H 0.19 0.45 -0.11 -0.55 8.41 8.40 1x3wA1 HIS 72 HA 0.10 -0.01 0.25 -0.75 4.63 4.21 1x3wA1 HIS 72 HB2 0.03 0.03 0.07 -0.04 3.26 3.35 1x3wA1 HIS 72 HB3 0.02 0.09 0.03 -0.04 3.20 3.29 1x3wA1 HIS 72 HD2 0.02 -0.20 -1.32 -0.04 6.97 5.42 1x3wA1 HIS 72 HE1 0.10 0.03 -0.14 -0.04 7.75 7.69 1x3wA1 SER 73 H 0.15 0.60 -0.41 -0.55 8.46 8.25 1x3wA1 SER 73 HA 0.04 -0.00 0.48 -0.75 4.49 4.26 1x3wA1 SER 73 HB2 0.08 0.31 0.30 -0.04 3.95 4.59 1x3wA1 SER 73 HB3 0.05 -0.08 0.04 -0.04 3.93 3.90 1x3wA1 ILE 74 H 0.10 0.37 0.12 -0.55 8.25 8.29 1x3wA1 ILE 74 HA 0.05 -0.02 0.32 -0.75 4.18 3.78 1x3wA1 ILE 74 HB 0.04 0.01 0.06 -0.04 1.89 1.96 1x3wA1 ILE 74 HG12 0.17 0.17 0.18 -0.04 1.49 1.96 1x3wA1 ILE 74 HG13 0.13 -0.11 -0.02 -0.04 1.21 1.18 1x3wA1 ILE 74 HG23 0.05 -0.01 0.01 -0.04 0.93 0.93 1x3wA1 ILE 74 HD13 0.10 -0.05 0.01 -0.04 0.88 0.89 1x3wA1 VAL 75 H 0.04 0.48 -0.25 -0.55 8.24 7.96 1x3wA1 VAL 75 HA 0.02 0.00 0.38 -0.75 4.13 3.78 1x3wA1 VAL 75 HB -0.03 -0.04 -0.01 -0.04 2.12 1.99 1x3wA1 VAL 75 HG13 0.01 0.13 -0.11 -0.04 0.97 0.96 1x3wA1 VAL 75 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.71 1x3wA1 LEU 76 H 0.01 0.53 -0.02 -0.55 8.37 8.35 1x3wA1 LEU 76 HA -0.05 -0.07 0.34 -0.75 4.35 3.82 1x3wA1 LEU 76 HB2 -0.02 0.18 0.31 -0.04 1.64 2.07 1x3wA1 LEU 76 HB3 -0.05 -0.10 0.02 -0.04 1.64 1.47 1x3wA1 LEU 76 HG -0.14 -0.07 0.03 -0.04 1.64 1.41 1x3wA1 LEU 76 HD13 -0.41 -0.03 0.00 -0.04 0.93 0.45 1x3wA1 LEU 76 HD23 -0.12 0.06 0.00 -0.04 0.89 0.80 1x3wA1 GLU 77 H 0.03 0.50 -0.34 -0.55 8.60 8.24 1x3wA1 GLU 77 HA 0.03 -0.04 0.47 -0.75 4.29 3.99 1x3wA1 GLU 77 HB2 0.04 0.11 0.18 -0.04 2.09 2.39 1x3wA1 GLU 77 HB3 0.04 -0.09 0.05 -0.04 1.99 1.95 1x3wA1 GLU 77 HG2 0.03 -0.00 -0.21 -0.04 2.34 2.12 1x3wA1 GLU 77 HG3 0.03 -0.09 -0.03 -0.04 2.34 2.21 1x3wA1 THR 78 H 0.06 0.47 0.07 -0.55 8.28 8.33 1x3wA1 THR 78 HA 0.10 -0.03 0.10 -0.75 4.39 3.80 1x3wA1 THR 78 HB 0.15 -0.03 0.07 -0.04 4.32 4.47 1x3wA1 THR 78 HG23 0.07 0.13 0.06 -0.04 1.22 1.45 1x3wA1 LEU 79 H 0.07 0.62 0.02 -0.55 8.37 8.53 1x3wA1 LEU 79 HA 0.22 0.04 0.55 -0.75 4.35 4.40 1x3wA1 LEU 79 HB2 0.04 0.08 -0.04 -0.04 1.64 1.68 1x3wA1 LEU 79 HB3 -0.03 -0.14 -0.06 -0.04 1.64 1.37 1x3wA1 LEU 79 HG -0.03 0.11 0.00 -0.04 1.64 1.68 1x3wA1 LEU 79 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 1x3wA1 LEU 79 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 1x3wA1 ASP 80 H 0.04 0.15 0.09 -0.55 8.40 8.13 1x3wA1 ASP 80 HA 0.05 0.25 0.97 -0.75 4.63 5.15 1x3wA1 ASP 80 HB2 0.15 0.17 0.07 -0.04 2.71 3.06 1x3wA1 ASP 80 HB3 0.08 0.02 0.21 -0.04 2.70 2.98 1x3wA1 LEU 81 H 0.04 0.45 0.07 -0.55 8.37 8.38 1x3wA1 LEU 81 HA 0.01 0.05 0.31 -0.75 4.35 3.97 1x3wA1 LEU 81 HB2 0.12 -0.01 0.05 -0.04 1.64 1.75 1x3wA1 LEU 81 HB3 0.31 -0.02 0.03 -0.04 1.64 1.91 1x3wA1 LEU 81 HG 0.05 -0.05 -0.12 -0.04 1.64 1.48 1x3wA1 LEU 81 HD13 0.03 0.17 0.13 -0.04 0.93 1.22 1x3wA1 LEU 81 HD23 0.04 -0.01 0.00 -0.04 0.89 0.89 1x3wA1 ASP 82 H 0.07 0.17 -0.02 -0.55 8.40 8.06 1x3wA1 ASP 82 HA 0.10 0.07 0.48 -0.75 4.63 4.53 1x3wA1 ASP 82 HB2 0.05 0.05 0.13 -0.04 2.71 2.90 1x3wA1 ASP 82 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 1x3wA1 LEU 83 H 0.03 0.12 -0.26 -0.55 8.37 7.72 1x3wA1 LEU 83 HA 0.05 0.05 0.44 -0.75 4.35 4.13 1x3wA1 LEU 83 HB2 0.06 -0.01 0.07 -0.04 1.64 1.72 1x3wA1 LEU 83 HB3 0.01 0.09 0.11 -0.04 1.64 1.81 1x3wA1 LEU 83 HG 0.04 0.03 -0.28 -0.04 1.64 1.39 1x3wA1 LEU 83 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 1x3wA1 LEU 83 HD23 0.24 0.02 -0.01 -0.04 0.89 1.10 1x3wA1 ILE 84 H -0.12 0.48 -0.07 -0.55 8.25 7.98 1x3wA1 ILE 84 HA -0.14 0.05 0.36 -0.75 4.18 3.70 1x3wA1 ILE 84 HB -0.24 -0.01 0.18 -0.04 1.89 1.79 1x3wA1 ILE 84 HG12 -0.44 -0.03 -0.03 -0.04 1.49 0.95 1x3wA1 ILE 84 HG13 -0.62 0.17 0.06 -0.04 1.21 0.78 1x3wA1 ILE 84 HG23 -0.41 -0.01 -0.15 -0.04 0.93 0.32 1x3wA1 ILE 84 HD13 -0.48 -0.01 -0.12 -0.04 0.88 0.24 1x3wA1 TYR 85 H 0.06 0.74 0.04 -0.55 8.29 8.58 1x3wA1 TYR 85 HA 0.05 -0.03 0.38 -0.75 4.56 4.21 1x3wA1 TYR 85 HB2 0.05 0.16 0.14 -0.04 3.06 3.36 1x3wA1 TYR 85 HB3 0.07 -0.05 0.00 -0.04 2.98 2.97 1x3wA1 TYR 85 HD2 0.14 0.02 0.01 -0.04 7.15 7.28 1x3wA1 TYR 85 HE2 0.17 0.00 -0.01 -0.04 6.85 6.97 1x3wA1 LYS 86 H 0.13 0.55 -0.19 -0.55 8.42 8.35 1x3wA1 LYS 86 HA 0.10 -0.03 0.42 -0.75 4.32 4.05 1x3wA1 LYS 86 HB2 0.07 0.14 0.16 -0.04 1.87 2.21 1x3wA1 LYS 86 HB3 0.06 0.19 0.16 -0.04 1.79 2.16 1x3wA1 LYS 86 HG2 0.06 -0.01 -0.16 -0.04 1.46 1.31 1x3wA1 LYS 86 HG3 0.06 -0.06 0.04 -0.04 1.46 1.46 1x3wA1 LYS 86 HD2 0.05 0.00 -0.02 -0.04 1.69 1.68 1x3wA1 LYS 86 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 1x3wA1 LYS 86 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1x3wA1 LYS 86 HE3 0.05 0.02 -0.00 -0.04 2.99 3.02 1x3wA1 ASN 87 H 0.05 0.52 -0.33 -0.55 8.53 8.22 1x3wA1 ASN 87 HA 0.06 0.01 0.50 -0.75 4.76 4.58 1x3wA1 ASN 87 HB2 0.01 0.22 0.21 -0.04 2.88 3.27 1x3wA1 ASN 87 HB3 0.03 -0.08 0.02 -0.04 2.79 2.72 1x3wA1 ASN 87 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.01 1x3wA1 ASN 87 HD22 0.05 -0.05 -0.02 -0.04 7.74 7.68 1x3wA1 VAL 88 H 0.02 0.52 0.07 -0.55 8.24 8.30 1x3wA1 VAL 88 HA 0.01 0.03 0.31 -0.75 4.13 3.72 1x3wA1 VAL 88 HB 0.01 0.03 0.09 -0.04 2.12 2.21 1x3wA1 VAL 88 HG13 -0.49 -0.03 -0.21 -0.04 0.97 0.20 1x3wA1 VAL 88 HG23 -0.17 0.12 -0.01 -0.04 0.95 0.84 1x3wA1 ASP 89 H 0.15 0.76 -0.13 -0.55 8.40 8.63 1x3wA1 ASP 89 HA 0.26 -0.04 0.39 -0.75 4.63 4.48 1x3wA1 ASP 89 HB2 0.14 0.16 0.11 -0.04 2.71 3.08 1x3wA1 ASP 89 HB3 0.14 -0.03 -0.02 -0.04 2.70 2.75 1x3wA1 LYS 90 H 0.10 0.51 -0.14 -0.55 8.42 8.34 1x3wA1 LYS 90 HA 0.08 -0.01 0.45 -0.75 4.32 4.09 1x3wA1 LYS 90 HB2 0.07 0.13 0.21 -0.04 1.87 2.23 1x3wA1 LYS 90 HB3 0.07 0.14 0.21 -0.04 1.79 2.16 1x3wA1 LYS 90 HG2 0.06 -0.03 -0.09 -0.04 1.46 1.35 1x3wA1 LYS 90 HG3 0.05 -0.04 0.05 -0.04 1.46 1.49 1x3wA1 LYS 90 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 1x3wA1 LYS 90 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.65 1x3wA1 LYS 90 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 1x3wA1 LYS 90 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1x3wA1 GLU 91 H 0.12 0.59 -0.20 -0.55 8.60 8.57 1x3wA1 GLU 91 HA 0.12 0.04 0.44 -0.75 4.29 4.14 1x3wA1 GLU 91 HB2 0.11 0.14 0.11 -0.04 2.09 2.40 1x3wA1 GLU 91 HB3 0.33 -0.03 0.00 -0.04 1.99 2.26 1x3wA1 GLU 91 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.26 1x3wA1 GLU 91 HG3 0.07 -0.07 0.10 -0.04 2.34 2.40 1x3wA1 PHE 92 H 0.23 0.60 -0.05 -0.55 8.34 8.57 1x3wA1 PHE 92 HA -0.46 -0.10 0.48 -0.75 4.62 3.78 1x3wA1 PHE 92 HB2 -0.17 0.05 0.08 -0.04 3.15 3.07 1x3wA1 PHE 92 HB3 0.04 0.06 0.13 -0.04 3.06 3.25 1x3wA1 PHE 92 HD2 -0.43 0.02 -0.08 -0.04 7.28 6.75 1x3wA1 PHE 92 HE2 -0.07 -0.08 -0.11 -0.04 7.38 7.08 1x3wA1 PHE 92 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 1x3wA1 ALA 93 H 0.17 0.64 -0.06 -0.55 8.40 8.61 1x3wA1 ALA 93 HA -0.04 0.01 0.29 -0.75 4.34 3.84 1x3wA1 ALA 93 HB3 0.07 0.00 0.05 -0.04 1.41 1.49 1x3wA1 LYS 94 H 0.05 0.19 -0.51 -0.55 8.42 7.60 1x3wA1 LYS 94 HA 0.02 -0.02 0.35 -0.75 4.32 3.90 1x3wA1 LYS 94 HB2 0.09 0.28 0.19 -0.04 1.87 2.39 1x3wA1 LYS 94 HB3 0.04 -0.08 0.03 -0.04 1.79 1.74 1x3wA1 LYS 94 HG2 0.03 -0.04 0.05 -0.04 1.46 1.46 1x3wA1 LYS 94 HG3 0.06 0.18 0.06 -0.04 1.46 1.72 1x3wA1 LYS 94 HD2 0.04 -0.03 0.03 -0.04 1.69 1.68 1x3wA1 LYS 94 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 1x3wA1 LYS 94 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1x3wA1 LYS 94 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1x3wA1 ASP 95 H 0.04 0.06 -0.02 -0.55 8.40 7.93 1x3wA1 ASP 95 HA -0.04 0.22 0.93 -0.75 4.63 4.98 1x3wA1 ASP 95 HB2 -0.01 -0.01 0.00 -0.04 2.71 2.65 1x3wA1 ASP 95 HB3 0.05 -0.13 0.11 -0.04 2.70 2.69 1x3wA1 GLY 96 H -0.04 -0.04 0.12 -0.55 8.43 7.92 1x3wA1 GLY 96 HA2 -0.54 -0.17 0.37 -0.51 4.01 3.16 1x3wA1 GLY 96 HA3 -0.55 0.15 0.64 -0.51 4.01 3.75 1x3wA1 HIS 97 H 0.18 -0.01 0.04 -0.55 8.41 8.08 1x3wA1 HIS 97 HA 0.03 0.05 0.14 -0.75 4.63 4.09 1x3wA1 HIS 97 HB2 0.01 -0.01 0.14 -0.04 3.26 3.36 1x3wA1 HIS 97 HB3 -0.05 -0.18 0.17 -0.04 3.20 3.09 1x3wA1 HIS 97 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 1x3wA1 HIS 97 HE1 0.13 0.02 -0.03 -0.04 7.75 7.82 1x3wA1 ALA 98 H 0.49 -0.07 0.03 -0.55 8.40 8.31 1x3wA1 ALA 98 HA 0.06 0.20 0.65 -0.75 4.34 4.50 1x3wA1 ALA 98 HB3 0.38 -0.02 0.13 -0.04 1.41 1.86 1x3wA1 GLU 99 H 0.23 0.01 0.10 -0.55 8.60 8.39 1x3wA1 GLU 99 HA 0.08 0.16 0.51 -0.75 4.29 4.29 1x3wA1 GLU 99 HB2 0.07 -0.04 0.09 -0.04 2.09 2.17 1x3wA1 GLU 99 HB3 0.09 0.01 -0.13 -0.04 1.99 1.92 1x3wA1 GLU 99 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 1x3wA1 GLU 99 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 1x3wA1 GLY 100 H 0.07 0.15 0.11 -0.55 8.43 8.22 1x3wA1 GLY 100 HA2 0.11 0.07 0.53 -0.51 4.01 4.21 1x3wA1 GLY 100 HA3 0.08 0.04 0.35 -0.51 4.01 3.96 1x3wA1 GLU 101 H 0.23 0.17 0.20 -0.55 8.60 8.66 1x3wA1 GLU 101 HA 0.14 0.22 0.73 -0.75 4.29 4.63 1x3wA1 GLU 101 HB2 0.26 0.45 -0.39 -0.04 2.09 2.37 1x3wA1 GLU 101 HB3 0.45 -0.27 0.04 -0.04 1.99 2.17 1x3wA1 GLU 101 HG2 0.08 0.18 -0.17 -0.04 2.34 2.39 1x3wA1 GLU 101 HG3 0.05 0.00 -0.09 -0.04 2.34 2.26 1x3wA1 ASN 102 H 0.26 0.25 0.11 -0.55 8.53 8.60 1x3wA1 ASN 102 HA 0.17 0.19 0.56 -0.75 4.76 4.93 1x3wA1 ASN 102 HB2 0.23 0.07 0.01 -0.04 2.88 3.14 1x3wA1 ASN 102 HB3 0.22 -0.12 0.12 -0.04 2.79 2.97 1x3wA1 ASN 102 HD21 0.07 0.09 -0.01 -0.04 7.03 7.14 1x3wA1 ASN 102 HD22 0.11 -0.07 -0.07 -0.04 7.74 7.67 1x3wA1 ILE 103 H 0.43 0.14 -0.45 -0.55 8.25 7.82 1x3wA1 ILE 103 HA -0.07 -0.03 0.34 -0.75 4.18 3.67 1x3wA1 ILE 103 HB -0.17 0.01 0.05 -0.04 1.89 1.75 1x3wA1 ILE 103 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.41 1x3wA1 ILE 103 HG13 0.26 0.01 0.08 -0.04 1.21 1.52 1x3wA1 ILE 103 HG23 0.22 0.04 -0.17 -0.04 0.93 0.98 1x3wA1 ILE 103 HD13 -1.27 0.00 0.05 -0.04 0.88 -0.38 1x3wA1 TYR 104 H 0.23 0.20 -0.64 -0.55 8.29 7.52 1x3wA1 TYR 104 HA -0.24 0.07 0.35 -0.75 4.56 3.98 1x3wA1 TYR 104 HB2 -0.81 0.06 0.07 -0.04 3.06 2.34 1x3wA1 TYR 104 HB3 -0.21 0.00 0.09 -0.04 2.98 2.83 1x3wA1 TYR 104 HD2 -1.09 0.01 -0.15 -0.04 7.15 5.87 1x3wA1 TYR 104 HE2 -0.05 0.03 -0.09 -0.04 6.85 6.69 1x3wA1 THR 105 H 0.21 0.42 0.03 -0.55 8.28 8.39 1x3wA1 THR 105 HA 0.12 0.08 0.25 -0.75 4.39 4.09 1x3wA1 THR 105 HB 0.19 0.08 0.12 -0.04 4.32 4.67 1x3wA1 THR 105 HG23 0.21 -0.02 0.16 -0.04 1.22 1.53 1x3wA1 ASP 106 H 0.17 0.17 -0.35 -0.55 8.40 7.84 1x3wA1 ASP 106 HA 0.24 0.04 0.48 -0.75 4.63 4.63 1x3wA1 ASP 106 HB2 0.08 0.18 0.17 -0.04 2.71 3.11 1x3wA1 ASP 106 HB3 -0.22 0.02 0.00 -0.04 2.70 2.46 1x3wA1 TYR 107 H 0.35 0.41 0.01 -0.55 8.29 8.50 1x3wA1 TYR 107 HA -0.20 -0.02 0.30 -0.75 4.56 3.89 1x3wA1 TYR 107 HB2 -0.30 0.15 0.15 -0.04 3.06 3.03 1x3wA1 TYR 107 HB3 -0.17 0.00 0.04 -0.04 2.98 2.81 1x3wA1 TYR 107 HD2 -0.05 0.05 -0.03 -0.04 7.15 7.08 1x3wA1 TYR 107 HE2 -0.07 0.11 0.01 -0.04 6.85 6.86 1x3wA1 LEU 108 H -0.15 0.38 -0.44 -0.55 8.37 7.62 1x3wA1 LEU 108 HA -0.23 0.00 0.48 -0.75 4.35 3.85 1x3wA1 LEU 108 HB2 -0.14 -0.05 0.06 -0.04 1.64 1.47 1x3wA1 LEU 108 HB3 -0.10 0.36 0.24 -0.04 1.64 2.09 1x3wA1 LEU 108 HG -0.38 0.00 -0.38 -0.04 1.64 0.85 1x3wA1 LEU 108 HD13 -0.42 -0.01 -0.01 -0.04 0.93 0.44 1x3wA1 LEU 108 HD23 -0.04 0.00 -0.00 -0.04 0.89 0.81 1x3wA1 VAL 109 H -0.14 0.52 0.09 -0.55 8.24 8.16 1x3wA1 VAL 109 HA -0.18 0.02 0.34 -0.75 4.13 3.55 1x3wA1 VAL 109 HB 0.13 -0.03 0.18 -0.04 2.12 2.35 1x3wA1 VAL 109 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.82 1x3wA1 VAL 109 HG23 -0.78 0.07 0.06 -0.04 0.95 0.26 1x3wA1 LYS 110 H -0.06 0.59 -0.00 -0.55 8.42 8.39 1x3wA1 LYS 110 HA 0.06 -0.02 0.32 -0.75 4.32 3.92 1x3wA1 LYS 110 HB2 -0.25 0.05 0.03 -0.04 1.87 1.66 1x3wA1 LYS 110 HB3 -0.21 0.00 -0.06 -0.04 1.79 1.48 1x3wA1 LYS 110 HG2 -0.47 -0.04 0.01 -0.04 1.46 0.93 1x3wA1 LYS 110 HG3 -1.03 -0.01 -0.08 -0.04 1.46 0.29 1x3wA1 LYS 110 HD2 -0.64 -0.04 -0.09 -0.04 1.69 0.88 1x3wA1 LYS 110 HD3 -0.37 0.04 -0.03 -0.04 1.68 1.28 1x3wA1 LYS 110 HE2 -0.35 0.02 -0.01 -0.04 2.99 2.60 1x3wA1 LYS 110 HE3 -0.50 -0.04 -0.00 -0.04 2.99 2.40 1x3wA1 GLU 111 H -0.09 0.63 -0.37 -0.55 8.60 8.23 1x3wA1 GLU 111 HA 0.01 -0.05 0.54 -0.75 4.29 4.04 1x3wA1 GLU 111 HB2 -0.08 0.27 0.22 -0.04 2.09 2.46 1x3wA1 GLU 111 HB3 -0.10 -0.02 0.09 -0.04 1.99 1.91 1x3wA1 GLU 111 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 1x3wA1 GLU 111 HG3 -0.02 -0.04 -0.06 -0.04 2.34 2.17 1x3wA1 LEU 112 H -0.12 0.86 0.18 -0.55 8.37 8.74 1x3wA1 LEU 112 HA 0.01 -0.08 0.34 -0.75 4.35 3.87 1x3wA1 LEU 112 HB2 -0.12 0.11 0.19 -0.04 1.64 1.78 1x3wA1 LEU 112 HB3 -0.10 -0.04 -0.08 -0.04 1.64 1.38 1x3wA1 LEU 112 HG -0.65 0.00 -0.08 -0.04 1.64 0.87 1x3wA1 LEU 112 HD13 -0.47 -0.02 -0.03 -0.04 0.93 0.37 1x3wA1 LEU 112 HD23 -0.76 -0.03 -0.13 -0.04 0.89 -0.08 1x3wA1 LEU 113 H 0.16 0.72 -0.55 -0.55 8.37 8.16 1x3wA1 LEU 113 HA 0.14 -0.05 0.31 -0.75 4.35 4.00 1x3wA1 LEU 113 HB2 0.12 0.18 0.10 -0.04 1.64 2.00 1x3wA1 LEU 113 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.62 1x3wA1 LEU 113 HG 0.05 -0.02 -0.35 -0.04 1.64 1.28 1x3wA1 LEU 113 HD13 -0.31 -0.02 -0.12 -0.04 0.93 0.45 1x3wA1 LEU 113 HD23 0.20 -0.04 -0.24 -0.04 0.89 0.78 1x3wA1 ARG 114 H 0.11 0.40 0.13 -0.55 8.46 8.54 1x3wA1 ARG 114 HA 0.12 -0.03 0.50 -0.75 4.34 4.18 1x3wA1 ARG 114 HB2 0.09 -0.06 0.10 -0.04 1.90 1.98 1x3wA1 ARG 114 HB3 0.07 0.00 0.17 -0.04 1.80 2.00 1x3wA1 ARG 114 HG2 0.06 -0.02 0.12 -0.04 1.67 1.79 1x3wA1 ARG 114 HG3 0.14 0.05 0.07 -0.04 1.67 1.89 1x3wA1 ARG 114 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.20 1x3wA1 ARG 114 HD3 0.08 -0.03 -0.03 -0.04 3.22 3.20 1x3wA1 TYR 115 H 0.26 0.65 -0.16 -0.55 8.29 8.49 1x3wA1 TYR 115 HA 0.12 0.00 0.15 -0.75 4.56 4.08 1x3wA1 TYR 115 HB2 0.06 -0.06 -0.02 -0.04 3.06 3.00 1x3wA1 TYR 115 HB3 0.09 0.11 0.07 -0.04 2.98 3.20 1x3wA1 TYR 115 HD2 0.09 0.03 -0.08 -0.04 7.15 7.15 1x3wA1 TYR 115 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1x3wA1 PHE 116 H 0.42 0.65 -0.23 -0.55 8.34 8.62 1x3wA1 PHE 116 HA 0.04 -0.06 0.38 -0.75 4.62 4.23 1x3wA1 PHE 116 HB2 0.41 0.09 0.12 -0.04 3.15 3.73 1x3wA1 PHE 116 HB3 0.11 0.11 0.10 -0.04 3.06 3.33 1x3wA1 PHE 116 HD2 -0.12 0.01 -0.05 -0.04 7.28 7.09 1x3wA1 PHE 116 HE2 -0.73 0.02 -0.03 -0.04 7.38 6.60 1x3wA1 PHE 116 HZ -1.22 -0.01 -0.04 -0.04 7.32 6.01 1x3wA1 LYS 117 H 0.25 0.41 -0.11 -0.55 8.42 8.42 1x3wA1 LYS 117 HA 0.32 0.10 0.62 -0.75 4.32 4.61 1x3wA1 LYS 117 HB2 0.28 0.12 0.15 -0.04 1.87 2.37 1x3wA1 LYS 117 HB3 0.16 -0.10 0.25 -0.04 1.79 2.06 1x3wA1 LYS 117 HG2 0.16 -0.04 -0.15 -0.04 1.46 1.38 1x3wA1 LYS 117 HG3 0.34 0.01 0.06 -0.04 1.46 1.82 1x3wA1 LYS 117 HD2 0.15 0.07 0.02 -0.04 1.69 1.89 1x3wA1 LYS 117 HD3 0.09 -0.09 0.03 -0.04 1.68 1.67 1x3wA1 LYS 117 HE2 0.03 -0.06 0.01 -0.04 2.99 2.93 1x3wA1 LYS 117 HE3 0.04 0.11 0.06 -0.04 2.99 3.16 1x3wA1 GLN 118 H 0.11 0.33 0.17 -0.55 8.47 8.52 1x3wA1 GLN 118 HA 0.06 0.05 0.38 -0.75 4.36 4.10 1x3wA1 GLN 118 HB2 0.07 0.01 0.16 -0.04 2.15 2.36 1x3wA1 GLN 118 HB3 0.05 -0.03 0.26 -0.04 2.02 2.26 1x3wA1 GLN 118 HG2 0.04 -0.04 0.07 -0.04 2.40 2.43 1x3wA1 GLN 118 HG3 0.05 0.02 0.03 -0.04 2.39 2.45 1x3wA1 GLN 118 HE21 0.05 -0.03 0.05 -0.04 6.97 7.00 1x3wA1 GLN 118 HE22 0.05 0.01 0.01 -0.04 7.69 7.72 1x3wA1 ASP 119 H -0.00 0.57 -0.80 -0.55 8.40 7.63 1x3wA1 ASP 119 HA -0.04 -0.04 0.58 -0.75 4.63 4.38 1x3wA1 ASP 119 HB2 -0.04 -0.09 -0.56 -0.04 2.71 1.98 1x3wA1 ASP 119 HB3 -0.45 0.05 -0.03 -0.04 2.70 2.24 1x3wA1 PHE 120 H -0.16 0.43 0.17 -0.55 8.34 8.23 1x3wA1 PHE 120 HA -0.26 0.08 0.56 -0.75 4.62 4.24 1x3wA1 PHE 120 HB2 -0.81 -0.08 -0.01 -0.04 3.15 2.21 1x3wA1 PHE 120 HB3 -0.34 -0.01 0.23 -0.04 3.06 2.90 1x3wA1 PHE 120 HD2 -0.11 -0.02 -0.09 -0.04 7.28 7.02 1x3wA1 PHE 120 HE2 0.17 0.04 -0.05 -0.04 7.38 7.50 1x3wA1 PHE 120 HZ 0.11 0.02 -0.00 -0.04 7.32 7.40 1x3wA1 PHE 121 H -0.27 0.73 0.39 -0.55 8.34 8.63 1x3wA1 PHE 121 HA -0.52 0.19 0.78 -0.75 4.62 4.31 1x3wA1 PHE 121 HB2 -1.99 -0.08 0.11 -0.04 3.15 1.15 1x3wA1 PHE 121 HB3 -1.73 -0.07 -0.01 -0.04 3.06 1.20 1x3wA1 PHE 121 HD2 -1.75 -0.04 -0.10 -0.04 7.28 5.35 1x3wA1 PHE 121 HE2 -0.03 0.12 -0.18 -0.04 7.38 7.25 1x3wA1 PHE 121 HZ -0.00 -0.09 -0.27 -0.04 7.32 6.92 1x3wA1 LYS 122 H -0.64 0.78 0.33 -0.55 8.42 8.35 1x3wA1 LYS 122 HA 0.23 0.18 0.99 -0.75 4.32 4.96 1x3wA1 LYS 122 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1x3wA1 LYS 122 HB3 -0.13 0.08 -0.09 -0.04 1.79 1.61 1x3wA1 LYS 122 HG2 -0.15 -0.02 -0.09 -0.04 1.46 1.16 1x3wA1 LYS 122 HG3 -0.22 -0.08 -0.20 -0.04 1.46 0.93 1x3wA1 LYS 122 HD2 -0.06 0.05 -0.45 -0.04 1.69 1.20 1x3wA1 LYS 122 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 1x3wA1 LYS 122 HE2 -0.08 0.01 -0.05 -0.04 2.99 2.82 1x3wA1 LYS 122 HE3 -0.13 -0.04 -0.08 -0.04 2.99 2.69 1x3wA1 TRP 123 H 0.38 0.14 0.15 -0.55 7.97 8.09 1x3wA1 TRP 123 HA 0.31 0.27 0.71 -0.75 4.62 5.16 1x3wA1 TRP 123 HB2 -0.42 0.07 0.06 -0.04 3.23 2.91 1x3wA1 TRP 123 HB3 -0.13 -0.04 0.08 -0.04 3.23 3.10 1x3wA1 TRP 123 HD1 -0.14 -0.13 -0.53 -0.04 7.22 6.38 1x3wA1 TRP 123 HE1 -0.10 -0.00 -0.21 -0.04 10.20 9.84 1x3wA1 TRP 123 HE3 -1.86 0.10 -0.06 -0.04 7.59 5.73 1x3wA1 TRP 123 HZ2 -0.06 0.01 0.01 -0.04 7.44 7.36 1x3wA1 TRP 123 HZ3 -0.69 -0.04 -0.13 -0.04 7.13 6.23 1x3wA1 TRP 123 HH2 -0.05 -0.07 -0.01 -0.04 7.19 7.02 1x3wA1 CYS 124 H -0.84 0.36 -0.04 -0.55 8.50 7.44 1x3wA1 CYS 124 HA -0.20 0.22 0.85 -0.75 4.58 4.69 1x3wA1 CYS 124 HB2 -0.39 -0.00 -0.14 -0.04 2.97 2.40 1x3wA1 CYS 124 HB3 -0.57 -0.13 -0.02 -0.04 2.97 2.21 1x3wA1 ASN 125 H 0.05 0.20 -0.01 -0.55 8.53 8.21 1x3wA1 ASN 125 HA 0.11 0.13 0.85 -0.75 4.76 5.09 1x3wA1 ASN 125 HB2 0.23 -0.01 0.03 -0.04 2.88 3.09 1x3wA1 ASN 125 HB3 0.05 -0.09 0.10 -0.04 2.79 2.80 1x3wA1 ASN 125 HD21 0.07 -0.00 -0.08 -0.04 7.03 6.98 1x3wA1 ASN 125 HD22 0.05 0.01 -0.19 -0.04 7.74 7.57 1x3wA1 LYS 126 H -0.08 0.10 0.09 -0.55 8.42 7.98 1x3wA1 LYS 126 HA -0.50 0.19 0.50 -0.75 4.32 3.76 1x3wA1 LYS 126 HB2 -0.10 -0.11 -0.01 -0.04 1.87 1.62 1x3wA1 LYS 126 HB3 -0.26 0.16 -0.05 -0.04 1.79 1.60 1x3wA1 LYS 126 HG2 0.31 0.02 0.03 -0.04 1.46 1.78 1x3wA1 LYS 126 HG3 0.06 -0.11 -0.09 -0.04 1.46 1.28 1x3wA1 LYS 126 HD2 0.04 -0.01 -0.15 -0.04 1.69 1.53 1x3wA1 LYS 126 HD3 0.15 0.09 -0.03 -0.04 1.68 1.85 1x3wA1 LYS 126 HE2 0.13 -0.01 0.04 -0.04 2.99 3.11 1x3wA1 LYS 126 HE3 0.08 -0.09 -0.02 -0.04 2.99 2.92 1x3wA1 PRO 127 HA -0.37 -0.03 0.30 -0.51 4.44 3.83 1x3wA1 PRO 127 HB2 -0.17 0.21 -0.17 -0.04 2.28 2.11 1x3wA1 PRO 127 HB3 -0.31 -0.02 -0.06 -0.04 2.02 1.60 1x3wA1 PRO 127 HG2 -0.35 0.03 -0.17 -0.04 2.03 1.50 1x3wA1 PRO 127 HG3 -0.26 0.04 -0.24 -0.04 2.03 1.52 1x3wA1 PRO 127 HD2 -1.80 0.09 0.03 -0.04 3.68 1.96 1x3wA1 PRO 127 HD3 -0.87 0.12 -0.07 -0.04 3.65 2.79 1x3wA1 ASP 128 H -0.15 0.05 0.08 -0.55 8.40 7.83 1x3wA1 ASP 128 HA -0.07 0.03 0.31 -0.75 4.63 4.14 1x3wA1 ASP 128 HB2 -0.08 -0.06 0.05 -0.04 2.71 2.59 1x3wA1 ASP 128 HB3 -0.05 0.35 0.07 -0.04 2.70 3.03 1x3wA1 CYS 129 H -0.02 0.17 0.02 -0.55 8.50 8.11 1x3wA1 CYS 129 HA 0.00 0.04 0.51 -0.75 4.58 4.38 1x3wA1 CYS 129 HB2 0.02 0.08 0.06 -0.04 2.97 3.09 1x3wA1 CYS 129 HB3 0.02 0.01 0.08 -0.04 2.97 3.04 1x3wA1 ASN 130 H 0.02 0.08 0.08 -0.55 8.53 8.16 1x3wA1 ASN 130 HA -0.01 0.19 0.51 -0.75 4.76 4.71 1x3wA1 ASN 130 HB2 0.01 0.02 0.03 -0.04 2.88 2.89 1x3wA1 ASN 130 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 1x3wA1 ASN 130 HD21 0.03 -0.05 0.13 -0.04 7.03 7.10 1x3wA1 ASN 130 HD22 0.01 0.05 0.08 -0.04 7.74 7.84 1x3wA1 HIS 131 H 0.12 0.05 0.01 -0.55 8.41 8.04 1x3wA1 HIS 131 HA -0.00 0.02 0.24 -0.75 4.63 4.14 1x3wA1 HIS 131 HB2 0.00 -0.01 0.09 -0.04 3.26 3.30 1x3wA1 HIS 131 HB3 0.00 -0.08 0.03 -0.04 3.20 3.11 1x3wA1 HIS 131 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.90 1x3wA1 HIS 131 HE1 -0.00 -0.02 -0.10 -0.04 7.75 7.58 1x3wA1 CYS 132 H 0.15 -0.15 -0.59 -0.55 8.50 7.37 1x3wA1 CYS 132 HA 0.19 -0.02 0.27 -0.75 4.58 4.26 1x3wA1 CYS 132 HB2 0.07 -0.05 -0.02 -0.04 2.97 2.93 1x3wA1 CYS 132 HB3 0.04 -0.03 0.12 -0.04 2.97 3.07 1x3wA1 GLY 133 H 0.02 -0.05 0.06 -0.55 8.43 7.91 1x3wA1 GLY 133 HA2 -0.02 0.09 0.49 -0.51 4.01 4.06 1x3wA1 GLY 133 HA3 -0.00 -0.08 0.27 -0.51 4.01 3.68 1x3wA1 GLN 134 H -0.02 0.03 0.10 -0.55 8.47 8.03 1x3wA1 GLN 134 HA -0.03 0.26 0.48 -0.75 4.36 4.32 1x3wA1 GLN 134 HB2 -0.03 0.03 0.11 -0.04 2.15 2.23 1x3wA1 GLN 134 HB3 -0.02 -0.11 0.18 -0.04 2.02 2.02 1x3wA1 GLN 134 HG2 -0.04 0.01 -0.05 -0.04 2.40 2.29 1x3wA1 GLN 134 HG3 -0.03 0.03 0.01 -0.04 2.39 2.35 1x3wA1 GLN 134 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1x3wA1 GLN 134 HE22 -0.04 0.03 -0.02 -0.04 7.69 7.63 1x3wA1 ASN 135 H -0.02 0.06 0.04 -0.55 8.53 8.07 1x3wA1 ASN 135 HA -0.03 0.11 0.50 -0.75 4.76 4.59 1x3wA1 ASN 135 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 1x3wA1 ASN 135 HB3 -0.02 -0.00 0.22 -0.04 2.79 2.95 1x3wA1 ASN 135 HD21 -0.02 0.01 0.00 -0.04 7.03 6.98 1x3wA1 ASN 135 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.75 1x3wA1 THR 136 H -0.03 0.32 0.13 -0.55 8.28 8.15 1x3wA1 THR 136 HA -0.01 0.14 0.69 -0.75 4.39 4.46 1x3wA1 THR 136 HB -0.01 -0.06 -0.41 -0.04 4.32 3.81 1x3wA1 THR 136 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.06 1x3wA1 SER 137 H -0.03 0.11 -0.02 -0.55 8.46 7.98 1x3wA1 SER 137 HA -0.06 0.27 0.35 -0.75 4.49 4.31 1x3wA1 SER 137 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.94 1x3wA1 SER 137 HB3 -0.03 0.02 -0.01 -0.04 3.93 3.86 1x3wA1 GLU 138 H -0.01 0.04 -0.04 -0.55 8.60 8.05 1x3wA1 GLU 138 HA 0.00 0.03 0.22 -0.75 4.29 3.79 1x3wA1 GLU 138 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 1x3wA1 GLU 138 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.97 1x3wA1 GLU 138 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1x3wA1 GLU 138 HG3 0.00 0.05 -0.25 -0.04 2.34 2.10 1x3wA1 ASN 139 H 0.00 0.08 -0.28 -0.55 8.53 7.80 1x3wA1 ASN 139 HA 0.02 0.15 0.20 -0.75 4.76 4.38 1x3wA1 ASN 139 HB2 0.01 -0.09 0.07 -0.04 2.88 2.83 1x3wA1 ASN 139 HB3 0.01 0.02 -0.02 -0.04 2.79 2.76 1x3wA1 ASN 139 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 1x3wA1 ASN 139 HD22 0.01 -0.13 0.04 -0.04 7.74 7.62 1x3wA1 THR 141 HA 0.05 -0.01 0.36 -0.75 4.39 4.03 1x3wA1 THR 141 HB -0.01 0.03 -0.11 -0.04 4.32 4.19 1x3wA1 THR 141 HG23 0.01 -0.01 0.05 -0.04 1.22 1.24 1x3wA1 PRO 142 HA -0.76 0.09 0.58 -0.51 4.44 3.84 1x3wA1 PRO 142 HB2 -0.17 -0.00 0.07 -0.04 2.28 2.13 1x3wA1 PRO 142 HB3 -0.30 0.02 0.15 -0.04 2.02 1.85 1x3wA1 PRO 142 HG2 -0.05 0.02 0.14 -0.04 2.03 2.10 1x3wA1 PRO 142 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 1x3wA1 PRO 142 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 1x3wA1 PRO 142 HD3 0.08 0.14 0.20 -0.04 3.65 4.02 1x3wA1 LEU 143 H -0.25 0.32 0.41 -0.55 8.37 8.29 1x3wA1 LEU 143 HA -0.08 0.13 0.76 -0.75 4.35 4.41 1x3wA1 LEU 143 HB2 -0.08 -0.01 -0.03 -0.04 1.64 1.48 1x3wA1 LEU 143 HB3 -0.06 -0.05 -0.12 -0.04 1.64 1.37 1x3wA1 LEU 143 HG -0.03 -0.06 -0.05 -0.04 1.64 1.46 1x3wA1 LEU 143 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1x3wA1 LEU 143 HD23 -0.03 0.05 -0.07 -0.04 0.89 0.80 1x3wA1 GLY 144 H -0.19 0.36 0.21 -0.55 8.43 8.27 1x3wA1 GLY 144 HA2 -0.07 0.04 0.30 -0.51 4.01 3.77 1x3wA1 GLY 144 HA3 -0.05 0.13 0.61 -0.51 4.01 4.18 1x3wA1 SER 145 H -0.03 0.30 0.26 -0.55 8.46 8.44 1x3wA1 SER 145 HA -0.02 0.22 0.97 -0.75 4.49 4.91 1x3wA1 SER 145 HB2 -0.02 0.01 0.01 -0.04 3.95 3.91 1x3wA1 SER 145 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 1x3wA1 GLN 146 H -0.02 0.62 0.37 -0.55 8.47 8.90 1x3wA1 GLN 146 HA -0.01 0.08 0.50 -0.75 4.36 4.18 1x3wA1 GLN 146 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.23 1x3wA1 GLN 146 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 1x3wA1 GLN 146 HG2 -0.01 -0.08 -0.40 -0.04 2.40 1.87 1x3wA1 GLN 146 HG3 -0.01 0.06 -0.13 -0.04 2.39 2.27 1x3wA1 GLN 146 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 1x3wA1 GLN 146 HE22 0.00 -0.03 -0.12 -0.04 7.69 7.50 1x3wA1 GLY 147 H -0.01 0.09 0.16 -0.55 8.43 8.12 1x3wA1 GLY 147 HA2 -0.01 0.25 0.54 -0.51 4.01 4.28 1x3wA1 GLY 147 HA3 -0.00 0.04 0.34 -0.51 4.01 3.87 1x3wA1 PRO 148 HA 0.01 0.02 0.29 -0.51 4.44 4.24 1x3wA1 PRO 148 HB2 0.05 -0.11 -0.27 -0.04 2.28 1.92 1x3wA1 PRO 148 HB3 0.06 0.08 -0.18 -0.04 2.02 1.94 1x3wA1 PRO 148 HG2 0.03 0.21 0.13 -0.04 2.03 2.36 1x3wA1 PRO 148 HG3 0.01 -0.11 -0.45 -0.04 2.03 1.44 1x3wA1 PRO 148 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 1x3wA1 PRO 148 HD3 -0.00 0.27 0.23 -0.04 3.65 4.11 1x3wA1 ASN 149 H 0.04 0.07 0.05 -0.55 8.53 8.15 1x3wA1 ASN 149 HA 0.03 0.20 0.24 -0.75 4.76 4.48 1x3wA1 ASN 149 HB2 0.03 0.10 0.06 -0.04 2.88 3.03 1x3wA1 ASN 149 HB3 0.04 0.04 0.11 -0.04 2.79 2.94 1x3wA1 ASN 149 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.96 1x3wA1 ASN 149 HD22 0.04 0.17 -0.18 -0.04 7.74 7.73 1x3wA1 GLY 150 H 0.07 -0.27 -0.16 -0.55 8.43 7.53 1x3wA1 GLY 150 HA2 0.04 0.13 0.37 -0.51 4.01 4.03 1x3wA1 GLY 150 HA3 0.03 0.31 0.56 -0.51 4.01 4.40 1x3wA1 GLU 151 H 0.07 0.24 -0.02 -0.55 8.60 8.34 1x3wA1 GLU 151 HA 0.09 0.20 0.70 -0.75 4.29 4.53 1x3wA1 GLU 151 HB2 0.08 0.00 0.11 -0.04 2.09 2.24 1x3wA1 GLU 151 HB3 0.13 0.04 -0.04 -0.04 1.99 2.07 1x3wA1 GLU 151 HG2 0.06 0.03 0.04 -0.04 2.34 2.43 1x3wA1 GLU 151 HG3 0.08 0.04 0.03 -0.04 2.34 2.46 1x3wA1 GLU 152 H 0.13 -0.29 -0.23 -0.55 8.60 7.67 1x3wA1 GLU 152 HA 0.46 0.31 0.81 -0.75 4.29 5.12 1x3wA1 GLU 152 HB2 0.41 0.08 0.06 -0.04 2.09 2.61 1x3wA1 GLU 152 HB3 0.23 0.09 -0.11 -0.04 1.99 2.16 1x3wA1 GLU 152 HG2 0.10 -0.29 0.05 -0.04 2.34 2.15 1x3wA1 GLU 152 HG3 0.10 0.14 -0.09 -0.04 2.34 2.44 1x3wA1 SER 153 H 0.10 0.12 -0.29 -0.55 8.46 7.84 1x3wA1 SER 153 HA 0.09 0.28 0.82 -0.75 4.49 4.93 1x3wA1 SER 153 HB2 0.02 0.08 -0.02 -0.04 3.95 3.98 1x3wA1 SER 153 HB3 0.03 0.08 0.13 -0.04 3.93 4.12 1x3wA1 LYS 154 H 0.04 -0.03 -0.25 -0.55 8.42 7.62 1x3wA1 LYS 154 HA -0.21 0.08 0.47 -0.75 4.32 3.91 1x3wA1 LYS 154 HB2 -0.10 0.21 -0.04 -0.04 1.87 1.90 1x3wA1 LYS 154 HB3 -0.80 -0.02 0.03 -0.04 1.79 0.96 1x3wA1 LYS 154 HG2 -0.14 -0.01 0.08 -0.04 1.46 1.35 1x3wA1 LYS 154 HG3 -0.05 0.12 0.14 -0.04 1.46 1.63 1x3wA1 LYS 154 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.65 1x3wA1 LYS 154 HD3 -0.01 0.03 0.09 -0.04 1.68 1.75 1x3wA1 LYS 154 HE2 -0.26 -0.00 0.05 -0.04 2.99 2.74 1x3wA1 LYS 154 HE3 -0.09 -0.01 0.03 -0.04 2.99 2.88 1x3wA1 PHE 155 H 0.15 0.01 -0.82 -0.55 8.34 7.13 1x3wA1 PHE 155 HA -0.09 0.15 0.62 -0.75 4.62 4.54 1x3wA1 PHE 155 HB2 -0.47 0.03 -0.10 -0.04 3.15 2.58 1x3wA1 PHE 155 HB3 -0.37 -0.13 0.12 -0.04 3.06 2.64 1x3wA1 PHE 155 HD2 -0.16 -0.11 -0.04 -0.04 7.28 6.93 1x3wA1 PHE 155 HE2 -0.08 0.11 0.01 -0.04 7.38 7.39 1x3wA1 PHE 155 HZ -0.07 0.01 -0.02 -0.04 7.32 7.20 1x3wA1 ASN 156 H 0.10 -0.08 0.14 -0.55 8.53 8.14 1x3wA1 ASN 156 HA 0.07 0.46 1.16 -0.75 4.76 5.69 1x3wA1 ASN 156 HB2 0.04 0.04 0.00 -0.04 2.88 2.92 1x3wA1 ASN 156 HB3 0.04 -0.14 0.16 -0.04 2.79 2.81 1x3wA1 ASN 156 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.96 1x3wA1 ASN 156 HD22 0.02 0.01 -0.08 -0.04 7.74 7.65 1x3wA1 CYS 157 H 0.09 0.42 0.18 -0.55 8.50 8.65 1x3wA1 CYS 157 HA 0.07 0.23 1.00 -0.75 4.58 5.12 1x3wA1 CYS 157 HB2 0.40 -0.11 -0.43 -0.04 2.97 2.79 1x3wA1 CYS 157 HB3 0.25 0.30 0.00 -0.04 2.97 3.49 1x3wA1 GLY 158 H -0.01 0.20 0.24 -0.55 8.43 8.31 1x3wA1 GLY 158 HA2 -0.00 0.17 0.83 -0.51 4.01 4.50 1x3wA1 GLY 158 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 1x3wA1 THR 159 H -0.06 0.12 0.13 -0.55 8.28 7.92 1x3wA1 THR 159 HA -0.04 0.35 0.92 -0.75 4.39 4.86 1x3wA1 THR 159 HB -0.06 -0.06 0.06 -0.04 4.32 4.22 1x3wA1 THR 159 HG23 -0.05 -0.00 -0.21 -0.04 1.22 0.91 1x3wA1 VAL 160 H -0.06 0.83 0.26 -0.55 8.24 8.72 1x3wA1 VAL 160 HA -0.19 0.10 0.95 -0.75 4.13 4.23 1x3wA1 VAL 160 HB -0.03 0.05 -0.05 -0.04 2.12 2.05 1x3wA1 VAL 160 HG13 -0.06 0.02 -0.26 -0.04 0.97 0.63 1x3wA1 VAL 160 HG23 -0.07 -0.02 -0.25 -0.04 0.95 0.57 1x3wA1 GLU 161 H -0.11 0.61 0.22 -0.55 8.60 8.78 1x3wA1 GLU 161 HA 0.02 0.15 1.00 -0.75 4.29 4.71 1x3wA1 GLU 161 HB2 0.34 0.06 0.20 -0.04 2.09 2.66 1x3wA1 GLU 161 HB3 0.38 0.07 0.08 -0.04 1.99 2.48 1x3wA1 GLU 161 HG2 0.06 0.01 0.02 -0.04 2.34 2.39 1x3wA1 GLU 161 HG3 -0.02 -0.09 -0.05 -0.04 2.34 2.14 1x3wA1 ILE 162 H -0.05 0.72 0.39 -0.55 8.25 8.75 1x3wA1 ILE 162 HA 0.16 0.18 1.01 -0.75 4.18 4.78 1x3wA1 ILE 162 HB 0.04 -0.01 -0.05 -0.04 1.89 1.83 1x3wA1 ILE 162 HG12 -0.02 0.01 -0.18 -0.04 1.49 1.25 1x3wA1 ILE 162 HG13 -0.07 -0.14 -0.14 -0.04 1.21 0.82 1x3wA1 ILE 162 HG23 -0.01 0.02 -0.31 -0.04 0.93 0.60 1x3wA1 ILE 162 HD13 0.01 0.03 -0.26 -0.04 0.88 0.62 1x3wA1 TYR 163 H 0.22 0.59 0.34 -0.55 8.29 8.88 1x3wA1 TYR 163 HA 0.02 0.09 0.99 -0.75 4.56 4.90 1x3wA1 TYR 163 HB2 0.02 0.06 0.02 -0.04 3.06 3.12 1x3wA1 TYR 163 HB3 0.01 0.12 -0.16 -0.04 2.98 2.92 1x3wA1 TYR 163 HD2 0.04 0.04 -0.33 -0.04 7.15 6.86 1x3wA1 TYR 163 HE2 0.09 -0.04 -0.07 -0.04 6.85 6.80 1x3wA1 LYS 164 H 0.04 0.65 0.19 -0.55 8.42 8.75 1x3wA1 LYS 164 HA 0.04 0.01 0.75 -0.75 4.32 4.37 1x3wA1 LYS 164 HB2 -0.00 -0.06 -0.01 -0.04 1.87 1.76 1x3wA1 LYS 164 HB3 0.01 0.19 0.15 -0.04 1.79 2.09 1x3wA1 LYS 164 HG2 -0.00 0.01 -0.12 -0.04 1.46 1.30 1x3wA1 LYS 164 HG3 0.01 -0.02 -0.41 -0.04 1.46 1.00 1x3wA1 LYS 164 HD2 0.00 -0.12 -0.31 -0.04 1.69 1.22 1x3wA1 LYS 164 HD3 0.00 -0.02 -0.13 -0.04 1.68 1.49 1x3wA1 LYS 164 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 1x3wA1 LYS 164 HE3 -0.01 -0.04 -0.17 -0.04 2.99 2.72 1x3wA1 CYS 165 H 0.02 0.21 0.02 -0.55 8.50 8.20 1x3wA1 CYS 165 HA 0.03 0.34 0.73 -0.75 4.58 4.93 1x3wA1 CYS 165 HB2 0.03 0.13 0.10 -0.04 2.97 3.18 1x3wA1 CYS 165 HB3 0.00 -0.14 0.32 -0.04 2.97 3.11 1x3wA1 ASN 166 H 0.02 0.65 0.37 -0.55 8.53 9.02 1x3wA1 ASN 166 HA 0.00 0.05 0.29 -0.75 4.76 4.36 1x3wA1 ASN 166 HB2 0.01 0.09 0.10 -0.04 2.88 3.04 1x3wA1 ASN 166 HB3 0.00 -0.04 0.07 -0.04 2.79 2.79 1x3wA1 ASN 166 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 1x3wA1 ASN 166 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.58 1x3wA1 ARG 167 H 0.01 0.00 -0.38 -0.55 8.46 7.53 1x3wA1 ARG 167 HA 0.00 0.26 0.97 -0.75 4.34 4.81 1x3wA1 ARG 167 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 1x3wA1 ARG 167 HB3 0.01 0.01 -0.01 -0.04 1.80 1.78 1x3wA1 ARG 167 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 1x3wA1 ARG 167 HG3 0.01 0.03 -0.14 -0.04 1.67 1.53 1x3wA1 ARG 167 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 1x3wA1 ARG 167 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1x3wA1 CYS 168 H -0.02 -0.00 0.03 -0.55 8.50 7.96 1x3wA1 CYS 168 HA -0.06 0.28 0.93 -0.75 4.58 4.98 1x3wA1 CYS 168 HB2 -0.33 0.06 0.05 -0.04 2.97 2.70 1x3wA1 CYS 168 HB3 -0.02 -0.03 -0.06 -0.04 2.97 2.83 1x3wA1 GLY 169 H -0.03 0.54 0.17 -0.55 8.43 8.56 1x3wA1 GLY 169 HA2 -0.02 0.06 0.26 -0.51 4.01 3.80 1x3wA1 GLY 169 HA3 -0.04 0.08 0.43 -0.51 4.01 3.97 1x3wA1 ASN 170 H -0.05 0.03 -0.01 -0.55 8.53 7.95 1x3wA1 ASN 170 HA -0.03 0.21 1.00 -0.75 4.76 5.18 1x3wA1 ASN 170 HB2 -0.14 -0.09 -0.05 -0.04 2.88 2.56 1x3wA1 ASN 170 HB3 -0.02 0.04 -0.14 -0.04 2.79 2.63 1x3wA1 ASN 170 HD21 -0.03 -0.00 0.03 -0.04 7.03 6.98 1x3wA1 ASN 170 HD22 -0.02 -0.08 0.14 -0.04 7.74 7.74 1x3wA1 ILE 171 H 0.00 0.14 0.16 -0.55 8.25 8.00 1x3wA1 ILE 171 HA 0.04 0.28 0.58 -0.75 4.18 4.33 1x3wA1 ILE 171 HB 0.02 -0.05 0.10 -0.04 1.89 1.91 1x3wA1 ILE 171 HG12 0.01 -0.03 0.10 -0.04 1.49 1.53 1x3wA1 ILE 171 HG13 0.01 -0.00 -0.00 -0.04 1.21 1.17 1x3wA1 ILE 171 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 1x3wA1 ILE 171 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 1x3wA1 THR 172 H 0.09 0.71 0.40 -0.55 8.28 8.92 1x3wA1 THR 172 HA 0.05 0.07 0.82 -0.75 4.39 4.57 1x3wA1 THR 172 HB 0.05 0.06 0.05 -0.04 4.32 4.44 1x3wA1 THR 172 HG23 0.00 0.11 -0.09 -0.04 1.22 1.20 1x3wA1 ARG 173 H 0.05 0.14 0.14 -0.55 8.46 8.24 1x3wA1 ARG 173 HA 0.12 0.21 0.93 -0.75 4.34 4.84 1x3wA1 ARG 173 HB2 0.03 -0.02 0.01 -0.04 1.90 1.88 1x3wA1 ARG 173 HB3 0.03 -0.00 -0.02 -0.04 1.80 1.77 1x3wA1 ARG 173 HG2 0.05 0.01 -0.22 -0.04 1.67 1.46 1x3wA1 ARG 173 HG3 0.04 0.01 -0.02 -0.04 1.67 1.65 1x3wA1 ARG 173 HD2 0.03 0.02 -0.06 -0.04 3.22 3.16 1x3wA1 ARG 173 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.11 1x3wA1 PHE 174 H 0.15 0.80 0.21 -0.55 8.34 8.95 1x3wA1 PHE 174 HA -0.10 0.19 0.87 -0.75 4.62 4.83 1x3wA1 PHE 174 HB2 -0.14 0.03 -0.09 -0.04 3.15 2.92 1x3wA1 PHE 174 HB3 -0.03 0.03 0.08 -0.04 3.06 3.09 1x3wA1 PHE 174 HD2 -0.07 0.03 -0.03 -0.04 7.28 7.17 1x3wA1 PHE 174 HE2 -0.08 0.02 -0.08 -0.04 7.38 7.19 1x3wA1 PHE 174 HZ -0.11 -0.21 -0.02 -0.04 7.32 6.93 1x3wA1 PRO 175 HA -0.36 0.07 0.66 -0.51 4.44 4.30 1x3wA1 PRO 175 HB2 -0.85 0.03 -0.10 -0.04 2.28 1.32 1x3wA1 PRO 175 HB3 -0.25 -0.04 -0.00 -0.04 2.02 1.68 1x3wA1 PRO 175 HG2 -0.76 0.03 0.01 -0.04 2.03 1.27 1x3wA1 PRO 175 HG3 -0.16 0.01 -0.02 -0.04 2.03 1.83 1x3wA1 PRO 175 HD2 -0.14 0.12 0.16 -0.04 3.68 3.78 1x3wA1 PRO 175 HD3 -0.04 0.26 -0.11 -0.04 3.65 3.71 1x3wA1 ARG 176 H -0.37 0.77 0.38 -0.55 8.46 8.68 1x3wA1 ARG 176 HA -0.44 0.14 0.95 -0.75 4.34 4.23 1x3wA1 ARG 176 HB2 -0.21 -0.01 0.27 -0.04 1.90 1.92 1x3wA1 ARG 176 HB3 -0.17 -0.05 0.08 -0.04 1.80 1.62 1x3wA1 ARG 176 HG2 -0.88 0.00 -0.13 -0.04 1.67 0.62 1x3wA1 ARG 176 HG3 -0.64 0.07 -0.06 -0.04 1.67 0.99 1x3wA1 ARG 176 HD2 -0.17 0.04 -0.02 -0.04 3.22 3.03 1x3wA1 ARG 176 HD3 -0.13 -0.03 -0.00 -0.04 3.22 3.02 1x3wA1 TYR 177 H -0.07 0.23 0.11 -0.55 8.29 8.02 1x3wA1 TYR 177 HA -0.01 0.14 0.36 -0.75 4.56 4.29 1x3wA1 TYR 177 HB2 -0.01 0.08 0.01 -0.04 3.06 3.10 1x3wA1 TYR 177 HB3 0.00 -0.13 -0.10 -0.04 2.98 2.70 1x3wA1 TYR 177 HD2 -0.02 0.04 -0.23 -0.04 7.15 6.89 1x3wA1 TYR 177 HE2 -0.05 0.04 -0.05 -0.04 6.85 6.75 1x3wA1 ASN 178 H 0.14 0.80 0.43 -0.55 8.53 9.36 1x3wA1 ASN 178 HA 0.07 0.21 0.99 -0.75 4.76 5.28 1x3wA1 ASN 178 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 1x3wA1 ASN 178 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.81 1x3wA1 ASN 178 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 1x3wA1 ASN 178 HD22 -0.04 -0.01 -0.00 -0.04 7.74 7.64 1x3wA1 ASP 179 H 0.05 -0.11 0.14 -0.55 8.40 7.94 1x3wA1 ASP 179 HA -0.13 0.24 0.64 -0.75 4.63 4.63 1x3wA1 ASP 179 HB2 0.02 0.08 0.18 -0.04 2.71 2.95 1x3wA1 ASP 179 HB3 0.02 -0.07 0.26 -0.04 2.70 2.86 1x3wA1 PRO 180 HA -0.10 0.10 0.04 -0.51 4.44 3.97 1x3wA1 PRO 180 HB2 -0.51 0.02 -0.05 -0.04 2.28 1.70 1x3wA1 PRO 180 HB3 -0.17 0.06 -0.00 -0.04 2.02 1.87 1x3wA1 PRO 180 HG2 -0.67 0.05 0.05 -0.04 2.03 1.43 1x3wA1 PRO 180 HG3 -0.22 0.11 0.04 -0.04 2.03 1.92 1x3wA1 PRO 180 HD2 -1.13 0.03 0.18 -0.04 3.68 2.72 1x3wA1 PRO 180 HD3 -0.36 0.27 0.40 -0.04 3.65 3.92 1x3wA1 ILE 181 H -0.44 0.02 -0.48 -0.55 8.25 6.80 1x3wA1 ILE 181 HA -0.19 0.19 0.31 -0.75 4.18 3.73 1x3wA1 ILE 181 HB -0.13 -0.03 -0.00 -0.04 1.89 1.69 1x3wA1 ILE 181 HG12 -0.90 -0.08 0.02 -0.04 1.49 0.49 1x3wA1 ILE 181 HG13 -0.38 0.02 0.00 -0.04 1.21 0.82 1x3wA1 ILE 181 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.81 1x3wA1 ILE 181 HD13 -0.67 0.02 -0.05 -0.04 0.88 0.13 1x3wA1 LYS 182 H -0.10 0.05 -0.10 -0.55 8.42 7.72 1x3wA1 LYS 182 HA -0.18 0.08 0.49 -0.75 4.32 3.95 1x3wA1 LYS 182 HB2 -0.06 -0.06 0.14 -0.04 1.87 1.84 1x3wA1 LYS 182 HB3 -0.30 0.09 0.08 -0.04 1.79 1.62 1x3wA1 LYS 182 HG2 -1.91 -0.04 -0.01 -0.04 1.46 -0.54 1x3wA1 LYS 182 HG3 -1.00 0.03 -0.09 -0.04 1.46 0.35 1x3wA1 LYS 182 HD2 -0.41 -0.04 0.22 -0.04 1.69 1.42 1x3wA1 LYS 182 HD3 -0.84 0.02 0.06 -0.04 1.68 0.87 1x3wA1 LYS 182 HE2 -1.35 -0.01 -0.02 -0.04 2.99 1.57 1x3wA1 LYS 182 HE3 -0.43 -0.01 0.02 -0.04 2.99 2.52 1x3wA1 LEU 183 H -0.04 0.32 -0.42 -0.55 8.37 7.68 1x3wA1 LEU 183 HA 0.15 0.01 0.35 -0.75 4.35 4.10 1x3wA1 LEU 183 HB2 0.03 -0.07 -0.01 -0.04 1.64 1.55 1x3wA1 LEU 183 HB3 0.17 0.05 -0.04 -0.04 1.64 1.79 1x3wA1 LEU 183 HG 0.37 0.07 -0.06 -0.04 1.64 1.98 1x3wA1 LEU 183 HD13 0.21 -0.02 -0.12 -0.04 0.93 0.95 1x3wA1 LEU 183 HD23 0.10 -0.04 -0.14 -0.04 0.89 0.76 1x3wA1 LEU 184 H 0.01 0.38 -1.05 -0.55 8.37 7.16 1x3wA1 LEU 184 HA 0.26 0.10 0.65 -0.75 4.35 4.61 1x3wA1 LEU 184 HB2 0.01 0.19 0.25 -0.04 1.64 2.06 1x3wA1 LEU 184 HB3 0.07 -0.09 -0.02 -0.04 1.64 1.56 1x3wA1 LEU 184 HG 0.14 -0.04 -0.01 -0.04 1.64 1.69 1x3wA1 LEU 184 HD13 0.32 0.01 -0.03 -0.04 0.93 1.19 1x3wA1 LEU 184 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 1x3wA1 GLU 185 H -0.01 0.51 -0.06 -0.55 8.60 8.50 1x3wA1 GLU 185 HA -0.02 0.08 0.61 -0.75 4.29 4.21 1x3wA1 GLU 185 HB2 -0.12 0.05 0.27 -0.04 2.09 2.25 1x3wA1 GLU 185 HB3 -0.07 -0.07 0.03 -0.04 1.99 1.83 1x3wA1 GLU 185 HG2 -0.04 -0.07 0.01 -0.04 2.34 2.20 1x3wA1 GLU 185 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 1x3wA1 THR 186 H -0.04 0.19 0.17 -0.55 8.28 8.05 1x3wA1 THR 186 HA -0.06 0.01 0.59 -0.75 4.39 4.18 1x3wA1 THR 186 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1x3wA1 THR 186 HG23 0.10 0.03 0.05 -0.04 1.22 1.37 1x3wA1 ARG 187 H -0.21 0.07 0.12 -0.55 8.46 7.89 1x3wA1 ARG 187 HA -0.24 0.43 0.93 -0.75 4.34 4.72 1x3wA1 ARG 187 HB2 -0.34 -0.11 0.11 -0.04 1.90 1.52 1x3wA1 ARG 187 HB3 -0.49 0.10 0.30 -0.04 1.80 1.67 1x3wA1 ARG 187 HG2 -0.20 0.04 -0.29 -0.04 1.67 1.17 1x3wA1 ARG 187 HG3 -0.36 -0.01 0.02 -0.04 1.67 1.27 1x3wA1 ARG 187 HD2 -0.54 -0.05 -0.00 -0.04 3.22 2.59 1x3wA1 ARG 187 HD3 -0.03 0.20 -0.42 -0.04 3.22 2.93 1x3wA1 LYS 188 H -0.30 -0.03 -0.14 -0.55 8.42 7.40 1x3wA1 LYS 188 HA -0.49 0.60 0.84 -0.75 4.32 4.51 1x3wA1 LYS 188 HB2 -0.25 -0.03 -0.06 -0.04 1.87 1.48 1x3wA1 LYS 188 HB3 -0.23 -0.02 -0.05 -0.04 1.79 1.45 1x3wA1 LYS 188 HG2 -0.07 -0.07 0.05 -0.04 1.46 1.32 1x3wA1 LYS 188 HG3 -0.07 -0.00 -0.14 -0.04 1.46 1.21 1x3wA1 LYS 188 HD2 -0.13 -0.00 0.01 -0.04 1.69 1.53 1x3wA1 LYS 188 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 1x3wA1 LYS 188 HE2 -0.27 0.02 -0.04 -0.04 2.99 2.66 1x3wA1 LYS 188 HE3 -0.32 0.00 -0.09 -0.04 2.99 2.54 1x3wA1 GLY 189 H -0.05 0.39 0.35 -0.55 8.43 8.58 1x3wA1 GLY 189 HA2 0.12 -0.02 0.18 -0.51 4.01 3.79 1x3wA1 GLY 189 HA3 0.29 0.09 0.65 -0.51 4.01 4.53 1x3wA1 ARG 190 H 0.00 0.08 0.12 -0.55 8.46 8.10 1x3wA1 ARG 190 HA -1.90 0.21 0.72 -0.75 4.34 2.61 1x3wA1 ARG 190 HB2 -0.04 -0.16 0.16 -0.04 1.90 1.82 1x3wA1 ARG 190 HB3 -0.17 0.00 0.26 -0.04 1.80 1.85 1x3wA1 ARG 190 HG2 -0.14 0.04 0.11 -0.04 1.67 1.64 1x3wA1 ARG 190 HG3 0.11 -0.03 0.10 -0.04 1.67 1.82 1x3wA1 ARG 190 HD2 0.12 -0.07 0.10 -0.04 3.22 3.33 1x3wA1 ARG 190 HD3 -0.02 0.01 0.10 -0.04 3.22 3.27 1x3wA1 CYS 191 H -0.04 0.20 0.16 -0.55 8.50 8.27 1x3wA1 CYS 191 HA 0.25 0.13 0.30 -0.75 4.58 4.51 1x3wA1 CYS 191 HB2 0.40 0.06 0.12 -0.04 2.97 3.51 1x3wA1 CYS 191 HB3 0.24 0.01 0.21 -0.04 2.97 3.39 1x3wA1 GLY 192 H 0.12 0.09 -0.05 -0.55 8.43 8.05 1x3wA1 GLY 192 HA2 0.17 0.06 0.26 -0.51 4.01 3.99 1x3wA1 GLY 192 HA3 0.14 0.07 0.28 -0.51 4.01 4.00 1x3wA1 GLU 193 H 0.20 0.04 -0.22 -0.55 8.60 8.07 1x3wA1 GLU 193 HA 0.19 0.06 0.32 -0.75 4.29 4.11 1x3wA1 GLU 193 HB2 0.25 0.07 -0.01 -0.04 2.09 2.37 1x3wA1 GLU 193 HB3 0.18 0.09 0.07 -0.04 1.99 2.28 1x3wA1 GLU 193 HG2 0.37 0.03 -0.01 -0.04 2.34 2.69 1x3wA1 GLU 193 HG3 0.32 0.28 0.10 -0.04 2.34 3.00 1x3wA1 TRP 194 H 0.48 0.29 -0.34 -0.55 7.97 7.86 1x3wA1 TRP 194 HA 0.22 0.07 0.27 -0.75 4.62 4.43 1x3wA1 TRP 194 HB2 0.11 0.63 0.07 -0.04 3.23 4.00 1x3wA1 TRP 194 HB3 0.23 -0.08 0.03 -0.04 3.23 3.37 1x3wA1 TRP 194 HD1 0.28 -0.21 -0.30 -0.04 7.22 6.95 1x3wA1 TRP 194 HE1 0.34 0.25 -0.39 -0.04 10.20 10.36 1x3wA1 TRP 194 HE3 0.09 0.07 -0.14 -0.04 7.59 7.57 1x3wA1 TRP 194 HZ2 0.23 0.09 -0.10 -0.04 7.44 7.62 1x3wA1 TRP 194 HZ3 -0.10 0.19 -0.34 -0.04 7.13 6.84 1x3wA1 TRP 194 HH2 0.17 -0.08 -0.61 -0.04 7.19 6.63 1x3wA1 CYS 195 H 0.33 0.58 -0.38 -0.55 8.50 8.48 1x3wA1 CYS 195 HA 0.23 -0.04 0.37 -0.75 4.58 4.38 1x3wA1 CYS 195 HB2 0.15 0.04 -0.02 -0.04 2.97 3.10 1x3wA1 CYS 195 HB3 0.20 0.07 0.14 -0.04 2.97 3.33 1x3wA1 ASN 196 H 0.32 0.38 0.10 -0.55 8.53 8.78 1x3wA1 ASN 196 HA 0.40 -0.04 0.37 -0.75 4.76 4.74 1x3wA1 ASN 196 HB2 0.25 0.01 0.13 -0.04 2.88 3.23 1x3wA1 ASN 196 HB3 0.17 0.05 0.16 -0.04 2.79 3.12 1x3wA1 ASN 196 HD21 -0.02 0.22 -0.04 -0.04 7.03 7.15 1x3wA1 ASN 196 HD22 0.08 -0.03 -0.09 -0.04 7.74 7.65 1x3wA1 LEU 197 H 0.06 0.48 -0.15 -0.55 8.37 8.22 1x3wA1 LEU 197 HA -0.02 -0.06 0.43 -0.75 4.35 3.94 1x3wA1 LEU 197 HB2 -0.11 0.09 0.06 -0.04 1.64 1.63 1x3wA1 LEU 197 HB3 -0.19 0.05 0.02 -0.04 1.64 1.48 1x3wA1 LEU 197 HG -0.03 0.06 -0.06 -0.04 1.64 1.57 1x3wA1 LEU 197 HD13 0.01 0.03 -0.10 -0.04 0.93 0.83 1x3wA1 LEU 197 HD23 -0.11 -0.05 -0.10 -0.04 0.89 0.59 1x3wA1 PHE 198 H -0.08 0.45 -0.09 -0.55 8.34 8.06 1x3wA1 PHE 198 HA -0.59 -0.04 0.22 -0.75 4.62 3.45 1x3wA1 PHE 198 HB2 -0.90 0.14 0.15 -0.04 3.15 2.50 1x3wA1 PHE 198 HB3 -0.21 -0.01 0.10 -0.04 3.06 2.89 1x3wA1 PHE 198 HD2 -1.06 0.01 -0.17 -0.04 7.28 6.03 1x3wA1 PHE 198 HE2 -0.10 0.07 -0.22 -0.04 7.38 7.09 1x3wA1 PHE 198 HZ -0.09 0.00 -0.28 -0.04 7.32 6.91 1x3wA1 THR 199 H 0.10 0.70 -0.25 -0.55 8.28 8.27 1x3wA1 THR 199 HA 0.00 -0.02 0.41 -0.75 4.39 4.03 1x3wA1 THR 199 HB -0.12 0.22 0.09 -0.04 4.32 4.47 1x3wA1 THR 199 HG23 -0.38 -0.02 -0.16 -0.04 1.22 0.62 1x3wA1 LEU 200 H 0.07 0.52 -0.02 -0.55 8.37 8.40 1x3wA1 LEU 200 HA 0.11 -0.01 0.55 -0.75 4.35 4.25 1x3wA1 LEU 200 HB2 0.56 -0.03 0.15 -0.04 1.64 2.29 1x3wA1 LEU 200 HB3 0.08 0.21 0.24 -0.04 1.64 2.13 1x3wA1 LEU 200 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 1x3wA1 LEU 200 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.95 1x3wA1 LEU 200 HD23 -0.07 0.01 -0.24 -0.04 0.89 0.55 1x3wA1 ILE 201 H -0.21 0.67 0.01 -0.55 8.25 8.17 1x3wA1 ILE 201 HA -0.11 -0.03 0.24 -0.75 4.18 3.53 1x3wA1 ILE 201 HB -0.81 0.13 0.04 -0.04 1.89 1.21 1x3wA1 ILE 201 HG12 -0.27 -0.01 -0.05 -0.04 1.49 1.13 1x3wA1 ILE 201 HG13 -0.23 -0.01 -0.05 -0.04 1.21 0.88 1x3wA1 ILE 201 HG23 -0.35 -0.01 -0.10 -0.04 0.93 0.43 1x3wA1 ILE 201 HD13 -0.53 -0.01 -0.25 -0.04 0.88 0.05 1x3wA1 LEU 202 H -0.30 0.46 -0.71 -0.55 8.37 7.28 1x3wA1 LEU 202 HA -0.24 0.05 0.62 -0.75 4.35 4.03 1x3wA1 LEU 202 HB2 -0.11 0.25 0.12 -0.04 1.64 1.86 1x3wA1 LEU 202 HB3 -0.07 -0.13 -0.12 -0.04 1.64 1.27 1x3wA1 LEU 202 HG -0.75 0.17 -0.06 -0.04 1.64 0.96 1x3wA1 LEU 202 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 1x3wA1 LEU 202 HD23 -0.36 -0.02 -0.07 -0.04 0.89 0.39 1x3wA1 LYS 203 H 0.00 0.50 0.18 -0.55 8.42 8.55 1x3wA1 LYS 203 HA 0.14 0.03 0.54 -0.75 4.32 4.28 1x3wA1 LYS 203 HB2 0.10 0.05 0.32 -0.04 1.87 2.30 1x3wA1 LYS 203 HB3 0.34 0.04 0.11 -0.04 1.79 2.25 1x3wA1 LYS 203 HG2 0.07 -0.03 0.07 -0.04 1.46 1.53 1x3wA1 LYS 203 HG3 0.10 -0.01 0.05 -0.04 1.46 1.55 1x3wA1 LYS 203 HD2 0.20 0.02 0.08 -0.04 1.69 1.96 1x3wA1 LYS 203 HD3 0.15 0.05 0.20 -0.04 1.68 2.03 1x3wA1 LYS 203 HE2 0.11 -0.03 0.10 -0.04 2.99 3.13 1x3wA1 LYS 203 HE3 0.13 -0.13 0.18 -0.04 2.99 3.13 1x3wA1 SER 204 H 0.14 0.64 -0.34 -0.55 8.46 8.35 1x3wA1 SER 204 HA 0.69 0.00 0.34 -0.75 4.49 4.77 1x3wA1 SER 204 HB2 0.14 0.10 -0.08 -0.04 3.95 4.08 1x3wA1 SER 204 HB3 0.11 0.02 0.10 -0.04 3.93 4.13 1x3wA1 PHE 205 H 0.36 0.33 -0.38 -0.55 8.34 8.09 1x3wA1 PHE 205 HA 0.03 0.11 0.78 -0.75 4.62 4.79 1x3wA1 PHE 205 HB2 -0.06 0.12 0.09 -0.04 3.15 3.26 1x3wA1 PHE 205 HB3 0.00 -0.09 0.10 -0.04 3.06 3.03 1x3wA1 PHE 205 HD2 -0.02 0.08 0.01 -0.04 7.28 7.31 1x3wA1 PHE 205 HE2 -0.21 -0.03 -0.04 -0.04 7.38 7.06 1x3wA1 PHE 205 HZ -0.17 -0.06 -0.06 -0.04 7.32 6.98 1x3wA1 GLY 206 H 0.16 0.27 -0.89 -0.55 8.43 7.42 1x3wA1 GLY 206 HA2 0.09 0.18 0.42 -0.51 4.01 4.19 1x3wA1 GLY 206 HA3 0.05 -0.08 0.34 -0.51 4.01 3.80 1x3wA1 LEU 207 H 0.12 0.27 -0.04 -0.55 8.37 8.18 1x3wA1 LEU 207 HA 0.14 0.10 0.74 -0.75 4.35 4.58 1x3wA1 LEU 207 HB2 0.08 0.06 -0.10 -0.04 1.64 1.64 1x3wA1 LEU 207 HB3 0.23 -0.06 0.04 -0.04 1.64 1.80 1x3wA1 LEU 207 HG 0.08 -0.09 0.01 -0.04 1.64 1.60 1x3wA1 LEU 207 HD13 0.13 0.03 -0.31 -0.04 0.93 0.74 1x3wA1 LEU 207 HD23 -0.27 -0.00 -0.04 -0.04 0.89 0.54 1x3wA1 ASP 208 H 0.21 0.13 0.14 -0.55 8.40 8.33 1x3wA1 ASP 208 HA 0.18 0.20 0.89 -0.75 4.63 5.15 1x3wA1 ASP 208 HB2 -0.02 0.01 0.17 -0.04 2.71 2.83 1x3wA1 ASP 208 HB3 0.07 -0.06 -0.05 -0.04 2.70 2.62 1x3wA1 VAL 209 H 0.27 0.24 0.18 -0.55 8.24 8.37 1x3wA1 VAL 209 HA 0.49 0.33 1.23 -0.75 4.13 5.43 1x3wA1 VAL 209 HB 0.10 -0.03 0.02 -0.04 2.12 2.18 1x3wA1 VAL 209 HG13 0.14 0.05 -0.03 -0.04 0.97 1.08 1x3wA1 VAL 209 HG23 0.16 0.04 -0.44 -0.04 0.95 0.67 1x3wA1 ARG 210 H 0.18 0.56 0.28 -0.55 8.46 8.93 1x3wA1 ARG 210 HA 0.01 0.27 0.85 -0.75 4.34 4.72 1x3wA1 ARG 210 HB2 -0.30 -0.11 -0.03 -0.04 1.90 1.42 1x3wA1 ARG 210 HB3 -0.17 -0.05 -0.25 -0.04 1.80 1.30 1x3wA1 ARG 210 HG2 -0.34 0.03 -0.34 -0.04 1.67 0.99 1x3wA1 ARG 210 HG3 -0.41 -0.00 -0.29 -0.04 1.67 0.92 1x3wA1 ARG 210 HD2 -2.27 -0.02 -0.22 -0.04 3.22 0.66 1x3wA1 ARG 210 HD3 -0.80 -0.04 -0.18 -0.04 3.22 2.15 1x3wA1 TYR 211 H 0.17 0.78 0.29 -0.55 8.29 8.98 1x3wA1 TYR 211 HA -0.04 0.15 0.93 -0.75 4.56 4.84 1x3wA1 TYR 211 HB2 -0.10 0.04 0.06 -0.04 3.06 3.01 1x3wA1 TYR 211 HB3 0.05 0.03 0.26 -0.04 2.98 3.27 1x3wA1 TYR 211 HD2 0.05 -0.03 -0.14 -0.04 7.15 6.99 1x3wA1 TYR 211 HE2 0.10 -0.06 -0.07 -0.04 6.85 6.78 1x3wA1 VAL 212 H -0.43 0.67 0.38 -0.55 8.24 8.31 1x3wA1 VAL 212 HA -0.15 0.26 1.05 -0.75 4.13 4.54 1x3wA1 VAL 212 HB -0.31 -0.03 -0.13 -0.04 2.12 1.60 1x3wA1 VAL 212 HG13 -0.42 0.03 -0.24 -0.04 0.97 0.30 1x3wA1 VAL 212 HG23 -1.55 -0.03 -0.28 -0.04 0.95 -0.95 1x3wA1 TRP 213 H 0.11 0.76 0.37 -0.55 7.97 8.66 1x3wA1 TRP 213 HA -0.32 0.19 1.02 -0.75 4.62 4.75 1x3wA1 TRP 213 HB2 0.18 0.02 -0.04 -0.04 3.23 3.36 1x3wA1 TRP 213 HB3 0.30 -0.05 0.16 -0.04 3.23 3.60 1x3wA1 TRP 213 HD1 0.05 -0.00 -0.07 -0.04 7.22 7.16 1x3wA1 TRP 213 HE1 0.04 0.01 -0.08 -0.04 10.20 10.13 1x3wA1 TRP 213 HE3 0.12 -0.10 0.00 -0.04 7.59 7.56 1x3wA1 TRP 213 HZ2 0.05 0.06 -0.01 -0.04 7.44 7.50 1x3wA1 TRP 213 HZ3 -0.07 -0.05 -0.08 -0.04 7.13 6.89 1x3wA1 TRP 213 HH2 0.03 -0.01 -0.03 -0.04 7.19 7.14 1x3wA1 ASN 214 H -0.52 0.77 0.35 -0.55 8.53 8.58 1x3wA1 ASN 214 HA -0.52 0.26 1.02 -0.75 4.76 4.77 1x3wA1 ASN 214 HB2 -0.07 -0.04 -0.02 -0.04 2.88 2.70 1x3wA1 ASN 214 HB3 -0.08 0.02 0.05 -0.04 2.79 2.75 1x3wA1 ASN 214 HD21 -0.01 0.08 -0.22 -0.04 7.03 6.84 1x3wA1 ASN 214 HD22 0.08 -0.04 -0.14 -0.04 7.74 7.59 1x3wA1 ARG 215 H -0.70 0.39 0.23 -0.55 8.46 7.82 1x3wA1 ARG 215 HA -1.02 0.04 0.34 -0.75 4.34 2.95 1x3wA1 ARG 215 HB2 -0.31 -0.04 0.13 -0.04 1.90 1.64 1x3wA1 ARG 215 HB3 -0.08 0.03 0.18 -0.04 1.80 1.89 1x3wA1 ARG 215 HG2 0.10 0.06 -0.11 -0.04 1.67 1.68 1x3wA1 ARG 215 HG3 0.21 -0.01 0.09 -0.04 1.67 1.91 1x3wA1 ARG 215 HD2 0.52 -0.05 0.01 -0.04 3.22 3.66 1x3wA1 ARG 215 HD3 0.36 -0.01 -0.01 -0.04 3.22 3.53 1x3wA1 GLU 216 H -0.15 0.11 -0.29 -0.55 8.60 7.71 1x3wA1 GLU 216 HA 0.02 0.16 0.71 -0.75 4.29 4.43 1x3wA1 GLU 216 HB2 0.04 0.01 0.21 -0.04 2.09 2.30 1x3wA1 GLU 216 HB3 0.03 0.02 0.12 -0.04 1.99 2.11 1x3wA1 GLU 216 HG2 -0.04 -0.14 -0.02 -0.04 2.34 2.10 1x3wA1 GLU 216 HG3 0.01 0.50 0.18 -0.04 2.34 2.99 1x3wA1 ASP 217 H 0.01 0.36 -0.37 -0.55 8.40 7.85 1x3wA1 ASP 217 HA 0.12 -0.00 0.30 -0.75 4.63 4.30 1x3wA1 ASP 217 HB2 0.12 0.15 -0.18 -0.04 2.71 2.76 1x3wA1 ASP 217 HB3 0.15 -0.06 0.19 -0.04 2.70 2.93 1x3wA1 HIS 218 H 0.01 0.39 -0.03 -0.55 8.41 8.24 1x3wA1 HIS 218 HA 0.14 0.04 0.31 -0.75 4.63 4.36 1x3wA1 HIS 218 HB2 0.11 0.17 -0.17 -0.04 3.26 3.33 1x3wA1 HIS 218 HB3 0.12 -0.08 -0.11 -0.04 3.20 3.09 1x3wA1 HIS 218 HD2 0.26 0.16 0.19 -0.04 6.97 7.54 1x3wA1 HIS 218 HE1 0.41 -0.08 0.01 -0.04 7.75 8.05 1x3wA1 VAL 219 H -0.46 0.28 0.19 -0.55 8.24 7.71 1x3wA1 VAL 219 HA -0.46 0.22 0.90 -0.75 4.13 4.03 1x3wA1 VAL 219 HB -0.62 0.09 0.10 -0.04 2.12 1.64 1x3wA1 VAL 219 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.89 1x3wA1 VAL 219 HG23 -0.01 -0.03 -0.07 -0.04 0.95 0.80 1x3wA1 TRP 220 H -0.71 0.64 0.39 -0.55 7.97 7.74 1x3wA1 TRP 220 HA -0.04 0.03 0.56 -0.75 4.62 4.41 1x3wA1 TRP 220 HB2 0.05 0.18 0.33 -0.04 3.23 3.75 1x3wA1 TRP 220 HB3 0.13 0.02 -0.01 -0.04 3.23 3.33 1x3wA1 TRP 220 HD1 0.13 0.22 -0.26 -0.04 7.22 7.28 1x3wA1 TRP 220 HE1 0.03 -0.02 -0.23 -0.04 10.20 9.94 1x3wA1 TRP 220 HE3 -0.12 -0.03 -0.54 -0.04 7.59 6.86 1x3wA1 TRP 220 HZ2 -2.17 0.01 -0.19 -0.04 7.44 5.05 1x3wA1 TRP 220 HZ3 -0.53 0.01 -0.26 -0.04 7.13 6.31 1x3wA1 TRP 220 HH2 -0.61 0.01 -0.18 -0.04 7.19 6.38 1x3wA1 CYS 221 H 0.31 0.57 0.38 -0.55 8.50 9.21 1x3wA1 CYS 221 HA -0.05 -0.00 1.19 -0.75 4.58 4.96 1x3wA1 CYS 221 HB2 0.14 0.20 0.16 -0.04 2.97 3.43 1x3wA1 CYS 221 HB3 0.05 -0.04 0.15 -0.04 2.97 3.09 1x3wA1 GLU 222 H 0.08 0.25 0.22 -0.55 8.60 8.60 1x3wA1 GLU 222 HA 0.31 0.41 1.13 -0.75 4.29 5.38 1x3wA1 GLU 222 HB2 -0.06 -0.08 0.03 -0.04 2.09 1.93 1x3wA1 GLU 222 HB3 0.32 -0.03 -0.09 -0.04 1.99 2.15 1x3wA1 GLU 222 HG2 0.34 0.03 -0.36 -0.04 2.34 2.30 1x3wA1 GLU 222 HG3 0.42 -0.03 -0.25 -0.04 2.34 2.44 1x3wA1 TYR 223 H 0.39 0.60 0.38 -0.55 8.29 9.11 1x3wA1 TYR 223 HA 0.41 0.41 1.03 -0.75 4.56 5.65 1x3wA1 TYR 223 HB2 0.18 0.07 -0.03 -0.04 3.06 3.23 1x3wA1 TYR 223 HB3 0.13 0.04 0.01 -0.04 2.98 3.12 1x3wA1 TYR 223 HD2 0.09 0.06 -0.05 -0.04 7.15 7.22 1x3wA1 TYR 223 HE2 0.26 -0.01 -0.07 -0.04 6.85 6.99 1x3wA1 PHE 224 H 0.16 0.54 0.22 -0.55 8.34 8.71 1x3wA1 PHE 224 HA -0.77 0.18 0.93 -0.75 4.62 4.21 1x3wA1 PHE 224 HB2 -2.49 -0.02 -0.10 -0.04 3.15 0.51 1x3wA1 PHE 224 HB3 -0.64 -0.05 0.10 -0.04 3.06 2.43 1x3wA1 PHE 224 HD2 -1.30 -0.10 -0.71 -0.04 7.28 5.13 1x3wA1 PHE 224 HE2 -0.27 0.00 -0.25 -0.04 7.38 6.82 1x3wA1 PHE 224 HZ -0.19 0.07 -0.21 -0.04 7.32 6.95 1x3wA1 SER 225 H -0.88 0.55 0.23 -0.55 8.46 7.82 1x3wA1 SER 225 HA -0.12 0.11 0.68 -0.75 4.49 4.41 1x3wA1 SER 225 HB2 -0.23 0.11 -0.01 -0.04 3.95 3.78 1x3wA1 SER 225 HB3 -0.24 0.13 0.10 -0.04 3.93 3.87 1x3wA1 ASN 226 H 0.20 0.21 0.18 -0.55 8.53 8.57 1x3wA1 ASN 226 HA 0.28 0.19 0.58 -0.75 4.76 5.05 1x3wA1 ASN 226 HB2 0.15 -0.06 0.10 -0.04 2.88 3.03 1x3wA1 ASN 226 HB3 0.10 0.05 0.03 -0.04 2.79 2.93 1x3wA1 ASN 226 HD21 -0.17 0.04 -0.06 -0.04 7.03 6.79 1x3wA1 ASN 226 HD22 0.12 0.02 -0.03 -0.04 7.74 7.82 1x3wA1 PHE 227 H 0.28 0.03 -0.10 -0.55 8.34 8.00 1x3wA1 PHE 227 HA 0.06 0.08 0.51 -0.75 4.62 4.51 1x3wA1 PHE 227 HB2 0.11 -0.14 -0.21 -0.04 3.15 2.86 1x3wA1 PHE 227 HB3 0.08 -0.04 0.02 -0.04 3.06 3.08 1x3wA1 PHE 227 HD2 0.05 -0.13 -0.13 -0.04 7.28 7.03 1x3wA1 PHE 227 HE2 0.01 0.04 -0.03 -0.04 7.38 7.37 1x3wA1 PHE 227 HZ 0.07 0.01 0.02 -0.04 7.32 7.38 1x3wA1 LEU 228 H 0.28 0.00 -0.17 -0.55 8.37 7.94 1x3wA1 LEU 228 HA -0.02 0.13 0.41 -0.75 4.35 4.12 1x3wA1 LEU 228 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.52 1x3wA1 LEU 228 HB3 0.03 0.10 -0.02 -0.04 1.64 1.70 1x3wA1 LEU 228 HG 0.51 -0.02 -0.07 -0.04 1.64 2.01 1x3wA1 LEU 228 HD13 0.22 -0.04 -0.02 -0.04 0.93 1.05 1x3wA1 LEU 228 HD23 0.11 0.03 -0.03 -0.04 0.89 0.96 1x3wA1 ASN 229 H -0.03 -0.21 -0.83 -0.55 8.53 6.91 1x3wA1 ASN 229 HA -0.34 0.34 0.48 -0.75 4.76 4.49 1x3wA1 ASN 229 HB2 0.24 -0.09 0.06 -0.04 2.88 3.05 1x3wA1 ASN 229 HB3 0.11 0.08 0.07 -0.04 2.79 3.01 1x3wA1 ASN 229 HD21 -0.06 -0.07 -0.14 -0.04 7.03 6.72 1x3wA1 ASN 229 HD22 -0.07 0.19 -0.48 -0.04 7.74 7.34 1x3wA1 ARG 230 H -0.89 0.40 0.10 -0.55 8.46 7.53 1x3wA1 ARG 230 HA -0.44 0.04 0.18 -0.75 4.34 3.37 1x3wA1 ARG 230 HB2 -0.11 -0.06 0.12 -0.04 1.90 1.81 1x3wA1 ARG 230 HB3 -0.14 0.19 0.15 -0.04 1.80 1.96 1x3wA1 ARG 230 HG2 -0.18 -0.10 -0.45 -0.04 1.67 0.89 1x3wA1 ARG 230 HG3 -0.19 0.16 -0.32 -0.04 1.67 1.28 1x3wA1 ARG 230 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.12 1x3wA1 ARG 230 HD3 -0.05 0.05 -0.06 -0.04 3.22 3.11 1x3wA1 TRP 231 H 0.03 0.12 0.05 -0.55 7.97 7.63 1x3wA1 TRP 231 HA -0.32 0.11 0.69 -0.75 4.62 4.34 1x3wA1 TRP 231 HB2 -0.05 0.01 -0.01 -0.04 3.23 3.14 1x3wA1 TRP 231 HB3 0.00 -0.01 -0.10 -0.04 3.23 3.08 1x3wA1 TRP 231 HD1 0.04 0.03 -0.07 -0.04 7.22 7.18 1x3wA1 TRP 231 HE1 0.20 0.06 -0.18 -0.04 10.20 10.23 1x3wA1 TRP 231 HE3 0.09 -0.02 -0.64 -0.04 7.59 6.98 1x3wA1 TRP 231 HZ2 0.12 0.03 -0.22 -0.04 7.44 7.33 1x3wA1 TRP 231 HZ3 0.17 0.19 -0.46 -0.04 7.13 6.99 1x3wA1 TRP 231 HH2 0.11 -0.02 -0.38 -0.04 7.19 6.87 1x3wA1 VAL 232 H 0.07 0.71 0.37 -0.55 8.24 8.85 1x3wA1 VAL 232 HA -0.04 0.15 0.77 -0.75 4.13 4.26 1x3wA1 VAL 232 HB -0.25 0.00 0.10 -0.04 2.12 1.94 1x3wA1 VAL 232 HG13 -0.76 -0.03 -0.22 -0.04 0.97 -0.08 1x3wA1 VAL 232 HG23 -0.13 -0.01 -0.14 -0.04 0.95 0.62 1x3wA1 HIS 233 H 0.10 0.13 0.06 -0.55 8.41 8.15 1x3wA1 HIS 233 HA 0.31 0.06 0.55 -0.75 4.63 4.79 1x3wA1 HIS 233 HB2 0.37 0.02 -0.05 -0.04 3.26 3.57 1x3wA1 HIS 233 HB3 -0.02 -0.06 0.06 -0.04 3.20 3.14 1x3wA1 HIS 233 HD2 -0.72 0.00 -0.26 -0.04 6.97 5.95 1x3wA1 HIS 233 HE1 -0.52 -0.02 -0.29 -0.04 7.75 6.88 1x3wA1 VAL 234 H 0.09 0.86 0.52 -0.55 8.24 9.17 1x3wA1 VAL 234 HA -0.36 0.37 0.87 -0.75 4.13 4.25 1x3wA1 VAL 234 HB 0.00 0.03 0.07 -0.04 2.12 2.18 1x3wA1 VAL 234 HG13 0.06 0.03 -0.16 -0.04 0.97 0.85 1x3wA1 VAL 234 HG23 0.18 -0.01 -0.18 -0.04 0.95 0.90 1x3wA1 ASP 235 H -0.24 0.65 0.16 -0.55 8.40 8.41 1x3wA1 ASP 235 HA 0.12 -0.01 0.86 -0.75 4.63 4.85 1x3wA1 ASP 235 HB2 -0.01 0.00 -0.11 -0.04 2.71 2.56 1x3wA1 ASP 235 HB3 -0.07 -0.01 0.08 -0.04 2.70 2.67 1x3wA1 SER 236 H 0.06 0.07 0.09 -0.55 8.46 8.14 1x3wA1 SER 236 HA -0.22 0.14 0.45 -0.75 4.49 4.10 1x3wA1 SER 236 HB2 -0.10 0.07 -0.01 -0.04 3.95 3.87 1x3wA1 SER 236 HB3 -1.63 -0.02 -0.01 -0.04 3.93 2.23 1x3wA1 CYS 237 H 0.31 -0.10 -0.12 -0.55 8.50 8.05 1x3wA1 CYS 237 HA -0.12 0.10 0.24 -0.75 4.58 4.04 1x3wA1 CYS 237 HB2 0.28 -0.18 0.12 -0.04 2.97 3.15 1x3wA1 CYS 237 HB3 0.08 0.02 -0.07 -0.04 2.97 2.96 1x3wA1 GLU 238 H 0.18 -0.02 -0.04 -0.55 8.60 8.17 1x3wA1 GLU 238 HA 0.04 0.09 0.63 -0.75 4.29 4.30 1x3wA1 GLU 238 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 1x3wA1 GLU 238 HB3 0.05 0.02 0.01 -0.04 1.99 2.03 1x3wA1 GLU 238 HG2 0.30 -0.07 0.03 -0.04 2.34 2.56 1x3wA1 GLU 238 HG3 0.25 0.00 -0.02 -0.04 2.34 2.52 1x3wA1 GLN 239 H 0.05 0.10 -0.04 -0.55 8.47 8.03 1x3wA1 GLN 239 HA 0.06 0.29 0.50 -0.75 4.36 4.46 1x3wA1 GLN 239 HB2 0.09 0.08 0.07 -0.04 2.15 2.35 1x3wA1 GLN 239 HB3 0.05 -0.09 0.15 -0.04 2.02 2.09 1x3wA1 GLN 239 HG2 0.07 -0.04 -0.05 -0.04 2.40 2.33 1x3wA1 GLN 239 HG3 0.11 0.20 -0.18 -0.04 2.39 2.48 1x3wA1 GLN 239 HE21 0.05 -0.01 0.06 -0.04 6.97 7.02 1x3wA1 GLN 239 HE22 0.06 0.02 0.02 -0.04 7.69 7.74 1x3wA1 SER 240 H -0.02 0.73 -0.52 -0.55 8.46 8.11 1x3wA1 SER 240 HA 0.01 0.06 0.42 -0.75 4.49 4.23 1x3wA1 SER 240 HB2 -0.07 -0.02 -0.11 -0.04 3.95 3.71 1x3wA1 SER 240 HB3 -0.09 0.03 -0.07 -0.04 3.93 3.77 1x3wA1 PHE 241 H 0.12 0.10 0.15 -0.55 8.34 8.15 1x3wA1 PHE 241 HA -0.03 0.20 0.84 -0.75 4.62 4.87 1x3wA1 PHE 241 HB2 -0.02 0.05 0.07 -0.04 3.15 3.20 1x3wA1 PHE 241 HB3 -0.02 -0.07 0.14 -0.04 3.06 3.07 1x3wA1 PHE 241 HD2 0.02 0.02 -0.10 -0.04 7.28 7.18 1x3wA1 PHE 241 HE2 0.11 -0.02 -0.05 -0.04 7.38 7.38 1x3wA1 PHE 241 HZ 0.22 -0.09 -0.05 -0.04 7.32 7.36 1x3wA1 ASP 242 H 0.13 0.07 0.01 -0.55 8.40 8.06 1x3wA1 ASP 242 HA -0.14 0.49 1.25 -0.75 4.63 5.48 1x3wA1 ASP 242 HB2 0.02 -0.02 -0.17 -0.04 2.71 2.50 1x3wA1 ASP 242 HB3 0.15 -0.02 0.19 -0.04 2.70 2.98 1x3wA1 GLN 243 H 0.30 0.26 -0.23 -0.55 8.47 8.26 1x3wA1 GLN 243 HA -0.46 0.31 1.07 -0.75 4.36 4.52 1x3wA1 GLN 243 HB2 -1.17 -0.15 0.16 -0.04 2.15 0.95 1x3wA1 GLN 243 HB3 -0.43 0.12 -0.06 -0.04 2.02 1.61 1x3wA1 GLN 243 HG2 -0.10 -0.07 -0.24 -0.04 2.40 1.95 1x3wA1 GLN 243 HG3 -0.27 0.01 -0.06 -0.04 2.39 2.02 1x3wA1 GLN 243 HE21 0.05 0.06 -0.05 -0.04 6.97 6.99 1x3wA1 GLN 243 HE22 0.01 0.13 -0.24 -0.04 7.69 7.55 1x3wA1 PRO 244 HA -0.67 -0.01 0.15 -0.51 4.44 3.40 1x3wA1 PRO 244 HB2 -0.30 0.37 -0.03 -0.04 2.28 2.28 1x3wA1 PRO 244 HB3 -0.35 -0.06 0.00 -0.04 2.02 1.58 1x3wA1 PRO 244 HG2 -0.08 0.07 0.02 -0.04 2.03 1.99 1x3wA1 PRO 244 HG3 -0.12 0.09 0.01 -0.04 2.03 1.96 1x3wA1 PRO 244 HD2 -0.18 0.27 -0.01 -0.04 3.68 3.73 1x3wA1 PRO 244 HD3 -0.10 0.03 -0.12 -0.04 3.65 3.43 1x3wA1 TYR 245 H -0.80 0.01 -0.61 -0.55 8.29 6.34 1x3wA1 TYR 245 HA -0.15 0.21 0.48 -0.75 4.56 4.35 1x3wA1 TYR 245 HB2 -0.13 -0.03 -0.02 -0.04 3.06 2.84 1x3wA1 TYR 245 HB3 -0.12 0.13 0.04 -0.04 2.98 2.99 1x3wA1 TYR 245 HD2 -0.14 0.06 -0.00 -0.04 7.15 7.03 1x3wA1 TYR 245 HE2 -0.09 0.06 0.04 -0.04 6.85 6.83 1x3wA1 ILE 246 H -0.94 0.13 0.00 -0.55 8.25 6.89 1x3wA1 ILE 246 HA -0.30 -0.01 0.38 -0.75 4.18 3.49 1x3wA1 ILE 246 HB -1.25 0.14 -0.11 -0.04 1.89 0.62 1x3wA1 ILE 246 HG12 -0.61 -0.05 0.11 -0.04 1.49 0.90 1x3wA1 ILE 246 HG13 -0.60 0.01 0.01 -0.04 1.21 0.59 1x3wA1 ILE 246 HG23 -1.72 -0.00 -0.12 -0.04 0.93 -0.95 1x3wA1 ILE 246 HD13 -0.25 -0.01 -0.02 -0.04 0.88 0.56 1x3wA1 TYR 247 H -1.32 0.14 -0.17 -0.55 8.29 6.39 1x3wA1 TYR 247 HA -1.00 -0.02 0.31 -0.75 4.56 3.09 1x3wA1 TYR 247 HB2 -0.46 0.05 0.09 -0.04 3.06 2.70 1x3wA1 TYR 247 HB3 -0.42 0.00 -0.03 -0.04 2.98 2.49 1x3wA1 TYR 247 HD2 -1.49 0.08 -0.06 -0.04 7.15 5.64 1x3wA1 TYR 247 HE2 -1.61 -0.01 -0.12 -0.04 6.85 5.06 1x3wA1 SER 248 H -0.06 0.33 0.10 -0.55 8.46 8.29 1x3wA1 SER 248 HA 0.04 0.09 0.30 -0.75 4.49 4.16 1x3wA1 SER 248 HB2 0.04 -0.08 0.02 -0.04 3.95 3.89 1x3wA1 SER 248 HB3 0.02 0.08 0.14 -0.04 3.93 4.13 1x3wA1 ILE 249 H -0.02 0.19 -0.46 -0.55 8.25 7.41 1x3wA1 ILE 249 HA 0.03 0.41 1.45 -0.75 4.18 5.31 1x3wA1 ILE 249 HB -0.01 0.03 0.00 -0.04 1.89 1.87 1x3wA1 ILE 249 HG12 0.00 0.08 -0.44 -0.04 1.49 1.09 1x3wA1 ILE 249 HG13 -0.06 0.00 -0.10 -0.04 1.21 1.01 1x3wA1 ILE 249 HG23 0.00 0.01 -0.18 -0.04 0.93 0.73 1x3wA1 ILE 249 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.68 1x3wA1 ASN 250 H 0.02 0.16 0.01 -0.55 8.53 8.17 1x3wA1 ASN 250 HA 0.09 0.04 0.31 -0.75 4.76 4.44 1x3wA1 ASN 250 HB2 0.11 0.05 0.11 -0.04 2.88 3.11 1x3wA1 ASN 250 HB3 0.22 -0.01 -0.02 -0.04 2.79 2.94 1x3wA1 ASN 250 HD21 0.16 -0.03 0.02 -0.04 7.03 7.15 1x3wA1 ASN 250 HD22 0.07 0.00 0.02 -0.04 7.74 7.79 1x3wA1 TRP 251 H 0.21 0.46 -0.03 -0.55 7.97 8.06 1x3wA1 TRP 251 HA -0.04 0.05 0.50 -0.75 4.62 4.37 1x3wA1 TRP 251 HB2 -0.02 0.28 0.17 -0.04 3.23 3.62 1x3wA1 TRP 251 HB3 -0.03 -0.04 -0.05 -0.04 3.23 3.07 1x3wA1 TRP 251 HD1 -0.08 -0.06 -0.35 -0.04 7.22 6.69 1x3wA1 TRP 251 HE1 -0.13 -0.03 -0.10 -0.04 10.20 9.91 1x3wA1 TRP 251 HE3 -0.06 0.05 -0.04 -0.04 7.59 7.50 1x3wA1 TRP 251 HZ2 -0.10 -0.04 -0.06 -0.04 7.44 7.20 1x3wA1 TRP 251 HZ3 -0.48 0.02 -0.03 -0.04 7.13 6.60 1x3wA1 TRP 251 HH2 -0.01 -0.05 -0.03 -0.04 7.19 7.06 1x3wA1 ASN 252 H 0.15 0.01 -0.71 -0.55 8.53 7.43 1x3wA1 ASN 252 HA 0.07 0.27 0.22 -0.75 4.76 4.56 1x3wA1 ASN 252 HB2 0.07 0.17 -0.24 -0.04 2.88 2.84 1x3wA1 ASN 252 HB3 0.05 -0.12 0.25 -0.04 2.79 2.93 1x3wA1 ASN 252 HD21 0.03 -0.13 -0.02 -0.04 7.03 6.86 1x3wA1 ASN 252 HD22 0.05 0.05 -0.21 -0.04 7.74 7.59 1x3wA1 LYS 253 H 0.14 0.45 -0.06 -0.55 8.42 8.39 1x3wA1 LYS 253 HA 0.11 0.07 0.42 -0.75 4.32 4.17 1x3wA1 LYS 253 HB2 0.17 0.02 -0.14 -0.04 1.87 1.88 1x3wA1 LYS 253 HB3 0.07 -0.05 -0.20 -0.04 1.79 1.57 1x3wA1 LYS 253 HG2 0.21 0.04 -0.04 -0.04 1.46 1.62 1x3wA1 LYS 253 HG3 0.18 -0.08 -0.07 -0.04 1.46 1.45 1x3wA1 LYS 253 HD2 0.05 -0.00 -0.07 -0.04 1.69 1.63 1x3wA1 LYS 253 HD3 0.07 -0.09 0.08 -0.04 1.68 1.70 1x3wA1 LYS 253 HE2 0.07 0.05 0.07 -0.04 2.99 3.14 1x3wA1 LYS 253 HE3 0.11 -0.05 -0.00 -0.04 2.99 3.01 1x3wA1 LYS 254 H 0.05 0.13 0.08 -0.55 8.42 8.13 1x3wA1 LYS 254 HA 0.03 0.38 0.70 -0.75 4.32 4.67 1x3wA1 LYS 254 HB2 0.03 -0.04 0.13 -0.04 1.87 1.95 1x3wA1 LYS 254 HB3 0.02 -0.04 0.06 -0.04 1.79 1.80 1x3wA1 LYS 254 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 1x3wA1 LYS 254 HG3 0.02 0.06 -0.03 -0.04 1.46 1.46 1x3wA1 LYS 254 HD2 0.03 0.16 -0.17 -0.04 1.69 1.67 1x3wA1 LYS 254 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1x3wA1 LYS 254 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1x3wA1 LYS 254 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1x3wA1 SER 256 HA -0.11 -0.04 0.22 -0.75 4.49 3.81 1x3wA1 SER 256 HB2 -0.04 0.05 -0.05 -0.04 3.95 3.88 1x3wA1 SER 256 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91 1x3wA1 TYR 257 H 0.05 0.24 0.21 -0.55 8.29 8.24 1x3wA1 TYR 257 HA 0.05 0.11 0.88 -0.75 4.56 4.85 1x3wA1 TYR 257 HB2 0.03 -0.05 0.06 -0.04 3.06 3.06 1x3wA1 TYR 257 HB3 0.22 -0.01 -0.07 -0.04 2.98 3.08 1x3wA1 TYR 257 HD2 0.14 -0.01 -0.08 -0.04 7.15 7.16 1x3wA1 TYR 257 HE2 -0.10 -0.03 -0.06 -0.04 6.85 6.62 1x3wA1 CYS 258 H 0.18 0.14 0.14 -0.55 8.50 8.41 1x3wA1 CYS 258 HA -0.09 0.35 0.74 -0.75 4.58 4.82 1x3wA1 CYS 258 HB2 0.20 -0.13 -0.13 -0.04 2.97 2.87 1x3wA1 CYS 258 HB3 0.12 0.03 -0.24 -0.04 2.97 2.83 1x3wA1 ILE 259 H 0.17 0.64 0.23 -0.55 8.25 8.73 1x3wA1 ILE 259 HA -0.05 0.11 1.14 -0.75 4.18 4.62 1x3wA1 ILE 259 HB 0.06 0.04 -0.00 -0.04 1.89 1.95 1x3wA1 ILE 259 HG12 0.53 0.01 -0.13 -0.04 1.49 1.86 1x3wA1 ILE 259 HG13 0.26 0.04 -0.08 -0.04 1.21 1.39 1x3wA1 ILE 259 HG23 -0.54 0.02 -0.14 -0.04 0.93 0.23 1x3wA1 ILE 259 HD13 0.25 0.02 -0.23 -0.04 0.88 0.88 1x3wA1 ALA 260 H -0.34 0.47 0.20 -0.55 8.40 8.18 1x3wA1 ALA 260 HA -0.15 0.27 1.03 -0.75 4.34 4.74 1x3wA1 ALA 260 HB3 -0.25 0.00 -0.08 -0.04 1.41 1.04 1x3wA1 PHE 261 H 0.26 0.65 0.24 -0.55 8.34 8.94 1x3wA1 PHE 261 HA -0.06 0.25 1.10 -0.75 4.62 5.16 1x3wA1 PHE 261 HB2 0.00 -0.02 0.09 -0.04 3.15 3.19 1x3wA1 PHE 261 HB3 -0.04 0.07 0.01 -0.04 3.06 3.06 1x3wA1 PHE 261 HD2 0.02 0.21 0.00 -0.04 7.28 7.47 1x3wA1 PHE 261 HE2 0.01 0.04 -0.04 -0.04 7.38 7.35 1x3wA1 PHE 261 HZ -0.23 -0.04 -0.08 -0.04 7.32 6.93 1x3wA1 GLY 262 H 0.01 0.80 0.35 -0.55 8.43 9.04 1x3wA1 GLY 262 HA2 0.06 0.24 0.77 -0.51 4.01 4.57 1x3wA1 GLY 262 HA3 0.03 0.00 0.40 -0.51 4.01 3.94 1x3wA1 LYS 263 H 0.07 0.21 0.18 -0.55 8.42 8.33 1x3wA1 LYS 263 HA 0.01 0.37 0.38 -0.75 4.32 4.33 1x3wA1 LYS 263 HB2 0.01 0.06 0.27 -0.04 1.87 2.16 1x3wA1 LYS 263 HB3 0.05 0.01 0.17 -0.04 1.79 1.98 1x3wA1 LYS 263 HG2 0.06 0.00 0.06 -0.04 1.46 1.54 1x3wA1 LYS 263 HG3 0.05 -0.10 -0.04 -0.04 1.46 1.33 1x3wA1 LYS 263 HD2 -0.00 0.05 -0.06 -0.04 1.69 1.63 1x3wA1 LYS 263 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 1x3wA1 LYS 263 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1x3wA1 LYS 263 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 1x3wA1 ASP 264 H 0.04 -0.14 -0.81 -0.55 8.40 6.94 1x3wA1 ASP 264 HA -0.04 0.33 1.00 -0.75 4.63 5.17 1x3wA1 ASP 264 HB2 0.09 -0.09 -0.07 -0.04 2.71 2.60 1x3wA1 ASP 264 HB3 0.03 -0.01 -0.04 -0.04 2.70 2.63 1x3wA1 GLY 265 H -0.01 0.34 0.03 -0.55 8.43 8.24 1x3wA1 GLY 265 HA2 -0.10 0.08 0.39 -0.51 4.01 3.87 1x3wA1 GLY 265 HA3 -0.06 0.01 0.24 -0.51 4.01 3.70 1x3wA1 VAL 266 H -0.10 0.24 0.13 -0.55 8.24 7.96 1x3wA1 VAL 266 HA -0.24 0.44 1.02 -0.75 4.13 4.60 1x3wA1 VAL 266 HB -0.09 -0.04 0.18 -0.04 2.12 2.13 1x3wA1 VAL 266 HG13 -0.45 -0.01 -0.10 -0.04 0.97 0.37 1x3wA1 VAL 266 HG23 0.09 0.01 -0.02 -0.04 0.95 0.99 1x3wA1 VAL 267 H -0.26 0.52 0.16 -0.55 8.24 8.12 1x3wA1 VAL 267 HA -0.07 0.09 0.77 -0.75 4.13 4.17 1x3wA1 VAL 267 HB -0.05 0.09 -0.12 -0.04 2.12 1.99 1x3wA1 VAL 267 HG13 -0.17 -0.01 -0.17 -0.04 0.97 0.58 1x3wA1 VAL 267 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.63 1x3wA1 ASP 268 H -0.01 0.16 0.11 -0.55 8.40 8.12 1x3wA1 ASP 268 HA 0.02 0.12 0.77 -0.75 4.63 4.78 1x3wA1 ASP 268 HB2 0.10 0.01 0.12 -0.04 2.71 2.90 1x3wA1 ASP 268 HB3 0.06 0.03 0.20 -0.04 2.70 2.96 1x3wA1 VAL 269 H 0.04 0.55 0.27 -0.55 8.24 8.55 1x3wA1 VAL 269 HA 0.03 0.22 0.78 -0.75 4.13 4.41 1x3wA1 VAL 269 HB 0.12 -0.01 0.05 -0.04 2.12 2.23 1x3wA1 VAL 269 HG13 -0.08 0.05 -0.22 -0.04 0.97 0.68 1x3wA1 VAL 269 HG23 0.16 -0.01 -0.28 -0.04 0.95 0.77 1x3wA1 SER 270 H 0.09 0.14 -0.19 -0.55 8.46 7.95 1x3wA1 SER 270 HA 0.19 0.03 0.33 -0.75 4.49 4.28 1x3wA1 SER 270 HB2 0.05 0.02 0.12 -0.04 3.95 4.10 1x3wA1 SER 270 HB3 0.04 0.15 0.03 -0.04 3.93 4.11 1x3wA1 LYS 271 H 0.04 0.09 -0.18 -0.55 8.42 7.82 1x3wA1 LYS 271 HA 0.01 0.16 0.12 -0.75 4.32 3.86 1x3wA1 LYS 271 HB2 0.00 -0.04 -0.14 -0.04 1.87 1.65 1x3wA1 LYS 271 HB3 -0.00 0.15 -0.06 -0.04 1.79 1.84 1x3wA1 LYS 271 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 1x3wA1 LYS 271 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.37 1x3wA1 LYS 271 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 1x3wA1 LYS 271 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.51 1x3wA1 LYS 271 HE2 0.00 0.09 -0.12 -0.04 2.99 2.91 1x3wA1 LYS 271 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.89 1x3wA1 ARG 272 H -0.02 0.26 -1.00 -0.55 8.46 7.15 1x3wA1 ARG 272 HA -0.16 0.15 0.48 -0.75 4.34 4.06 1x3wA1 ARG 272 HB2 -0.19 -0.08 -0.06 -0.04 1.90 1.53 1x3wA1 ARG 272 HB3 -0.34 0.26 0.03 -0.04 1.80 1.70 1x3wA1 ARG 272 HG2 -1.80 -0.00 -0.36 -0.04 1.67 -0.54 1x3wA1 ARG 272 HG3 -0.46 0.02 -0.04 -0.04 1.67 1.15 1x3wA1 ARG 272 HD2 -0.25 -0.03 -0.13 -0.04 3.22 2.77 1x3wA1 ARG 272 HD3 -0.24 -0.08 -0.15 -0.04 3.22 2.70 1x3wA1 TYR 273 H 0.07 0.51 -0.05 -0.55 8.29 8.28 1x3wA1 TYR 273 HA -0.03 0.25 0.78 -0.75 4.56 4.81 1x3wA1 TYR 273 HB2 0.13 -0.08 0.10 -0.04 3.06 3.17 1x3wA1 TYR 273 HB3 0.07 -0.03 -0.04 -0.04 2.98 2.93 1x3wA1 TYR 273 HD2 0.01 0.26 -0.03 -0.04 7.15 7.36 1x3wA1 TYR 273 HE2 -0.01 -0.08 -0.15 -0.04 6.85 6.57 1x3wA1 ILE 274 H 0.18 0.23 0.09 -0.55 8.25 8.20 1x3wA1 ILE 274 HA 0.06 0.11 0.31 -0.75 4.18 3.91 1x3wA1 ILE 274 HB 0.03 -0.04 0.09 -0.04 1.89 1.93 1x3wA1 ILE 274 HG12 0.09 0.01 -0.07 -0.04 1.49 1.48 1x3wA1 ILE 274 HG13 0.10 -0.06 0.04 -0.04 1.21 1.25 1x3wA1 ILE 274 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1x3wA1 ILE 274 HD13 -0.02 -0.02 -0.27 -0.04 0.88 0.53 1x3wA1 LEU 275 H 0.03 0.48 0.26 -0.55 8.37 8.60 1x3wA1 LEU 275 HA 0.00 0.16 0.86 -0.75 4.35 4.62 1x3wA1 LEU 275 HB2 -0.00 -0.05 0.11 -0.04 1.64 1.65 1x3wA1 LEU 275 HB3 -0.00 0.09 -0.24 -0.04 1.64 1.44 1x3wA1 LEU 275 HG 0.00 0.12 -0.15 -0.04 1.64 1.57 1x3wA1 LEU 275 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1x3wA1 LEU 275 HD23 0.00 -0.03 0.00 -0.04 0.89 0.82 1x3wA1 GLN 276 H 0.01 0.13 -0.40 -0.55 8.47 7.66 1x3wA1 GLN 276 HA 0.00 -0.06 0.34 -0.75 4.36 3.88 1x3wA1 GLN 276 HB2 -0.00 0.07 0.40 -0.04 2.15 2.57 1x3wA1 GLN 276 HB3 0.00 0.02 -0.43 -0.04 2.02 1.57 1x3wA1 GLN 276 HG2 0.01 0.13 -0.29 -0.04 2.40 2.21 1x3wA1 GLN 276 HG3 0.00 -0.13 0.06 -0.04 2.39 2.28 1x3wA1 GLN 276 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 1x3wA1 GLN 276 HE22 0.02 0.17 0.02 -0.04 7.69 7.85 1x3wA1 ASN 277 H 0.00 0.09 0.10 -0.55 8.53 8.18 1x3wA1 ASN 277 HA 0.01 -0.01 0.31 -0.75 4.76 4.32 1x3wA1 ASN 277 HB2 0.02 0.30 0.29 -0.04 2.88 3.45 1x3wA1 ASN 277 HB3 0.02 -0.08 0.13 -0.04 2.79 2.82 1x3wA1 ASN 277 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1x3wA1 ASN 277 HD22 0.02 -0.06 0.01 -0.04 7.74 7.66 1x3wA1 GLU 278 H -0.00 0.00 -0.09 -0.55 8.60 7.97 1x3wA1 GLU 278 HA -0.01 0.12 0.48 -0.75 4.29 4.13 1x3wA1 GLU 278 HB2 -0.01 -0.00 -0.09 -0.04 2.09 1.95 1x3wA1 GLU 278 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1x3wA1 GLU 278 HG2 -0.03 -0.02 -0.33 -0.04 2.34 1.92 1x3wA1 GLU 278 HG3 -0.05 0.08 -0.03 -0.04 2.34 2.29 1x3wA1 LEU 279 H -0.04 0.15 0.17 -0.55 8.37 8.10 1x3wA1 LEU 279 HA -0.02 0.18 0.79 -0.75 4.35 4.55 1x3wA1 LEU 279 HB2 -0.04 0.00 0.03 -0.04 1.64 1.60 1x3wA1 LEU 279 HB3 -0.02 0.07 0.04 -0.04 1.64 1.69 1x3wA1 LEU 279 HG 0.01 0.06 -0.30 -0.04 1.64 1.37 1x3wA1 LEU 279 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 1x3wA1 LEU 279 HD23 0.00 0.03 -0.20 -0.04 0.89 0.68 1x3wA1 PRO 280 HA -0.04 -0.01 0.54 -0.51 4.44 4.42 1x3wA1 PRO 280 HB2 0.00 -0.00 0.07 -0.04 2.28 2.31 1x3wA1 PRO 280 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 1x3wA1 PRO 280 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1x3wA1 PRO 280 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1x3wA1 PRO 280 HD2 -0.01 0.10 0.22 -0.04 3.68 3.96 1x3wA1 PRO 280 HD3 -0.01 0.21 0.11 -0.04 3.65 3.92 1x3wA1 ARG 281 H -0.07 0.18 0.14 -0.55 8.46 8.15 1x3wA1 ARG 281 HA -0.37 0.12 0.61 -0.75 4.34 3.95 1x3wA1 ARG 281 HB2 -0.21 0.16 0.13 -0.04 1.90 1.93 1x3wA1 ARG 281 HB3 -0.12 -0.06 0.28 -0.04 1.80 1.86 1x3wA1 ARG 281 HG2 -0.18 -0.08 0.05 -0.04 1.67 1.42 1x3wA1 ARG 281 HG3 -0.66 -0.10 -0.02 -0.04 1.67 0.86 1x3wA1 ARG 281 HD2 -0.81 0.35 0.10 -0.04 3.22 2.81 1x3wA1 ARG 281 HD3 -0.29 -0.01 0.07 -0.04 3.22 2.95 1x3wA1 ASP 282 H 0.14 0.21 -0.05 -0.55 8.40 8.15 1x3wA1 ASP 282 HA 0.04 0.05 0.51 -0.75 4.63 4.48 1x3wA1 ASP 282 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 1x3wA1 ASP 282 HB3 0.01 0.24 0.02 -0.04 2.70 2.93 1x3wA1 GLN 283 H -0.22 0.19 0.09 -0.55 8.47 7.98 1x3wA1 GLN 283 HA -0.04 0.23 0.34 -0.75 4.36 4.14 1x3wA1 GLN 283 HB2 -0.36 -0.09 0.12 -0.04 2.15 1.77 1x3wA1 GLN 283 HB3 -0.01 0.01 0.24 -0.04 2.02 2.22 1x3wA1 GLN 283 HG2 -0.34 -0.16 -0.31 -0.04 2.40 1.55 1x3wA1 GLN 283 HG3 -0.56 0.00 -0.01 -0.04 2.39 1.78 1x3wA1 GLN 283 HE21 0.08 0.06 0.04 -0.04 6.97 7.11 1x3wA1 GLN 283 HE22 0.10 -0.13 0.09 -0.04 7.69 7.71 1x3wA1 ILE 284 H -0.02 0.22 0.00 -0.55 8.25 7.90 1x3wA1 ILE 284 HA 0.06 0.09 0.63 -0.75 4.18 4.20 1x3wA1 ILE 284 HB 0.12 0.14 -0.42 -0.04 1.89 1.69 1x3wA1 ILE 284 HG12 0.15 0.01 -0.28 -0.04 1.49 1.32 1x3wA1 ILE 284 HG13 0.12 -0.03 0.01 -0.04 1.21 1.27 1x3wA1 ILE 284 HG23 -0.04 -0.06 -0.20 -0.04 0.93 0.59 1x3wA1 ILE 284 HD13 0.23 0.02 -0.24 -0.04 0.88 0.85 1x3wA1 LYS 285 H 0.06 0.18 0.13 -0.55 8.42 8.24 1x3wA1 LYS 285 HA 0.05 0.15 0.57 -0.75 4.32 4.33 1x3wA1 LYS 285 HB2 0.07 -0.04 0.20 -0.04 1.87 2.06 1x3wA1 LYS 285 HB3 0.05 -0.01 0.06 -0.04 1.79 1.85 1x3wA1 LYS 285 HG2 0.03 0.07 0.08 -0.04 1.46 1.60 1x3wA1 LYS 285 HG3 0.04 0.02 0.08 -0.04 1.46 1.56 1x3wA1 LYS 285 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1x3wA1 LYS 285 HD3 0.03 -0.01 0.03 -0.04 1.68 1.68 1x3wA1 LYS 285 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1x3wA1 LYS 285 HE3 0.02 0.02 0.01 -0.04 2.99 3.01 1x3wA1 GLU 286 H 0.05 0.24 0.24 -0.55 8.60 8.59 1x3wA1 GLU 286 HA 0.10 0.10 0.15 -0.75 4.29 3.88 1x3wA1 GLU 286 HB2 0.04 0.09 0.22 -0.04 2.09 2.39 1x3wA1 GLU 286 HB3 0.05 0.02 0.09 -0.04 1.99 2.11 1x3wA1 GLU 286 HG2 0.03 0.06 0.06 -0.04 2.34 2.46 1x3wA1 GLU 286 HG3 0.06 -0.06 0.14 -0.04 2.34 2.45 1x3wA1 GLU 287 H 0.07 0.05 -0.42 -0.55 8.60 7.76 1x3wA1 GLU 287 HA 0.11 0.14 0.98 -0.75 4.29 4.76 1x3wA1 GLU 287 HB2 0.08 0.05 0.14 -0.04 2.09 2.32 1x3wA1 GLU 287 HB3 0.06 0.04 -0.01 -0.04 1.99 2.04 1x3wA1 GLU 287 HG2 0.06 0.02 -0.14 -0.04 2.34 2.25 1x3wA1 GLU 287 HG3 0.05 0.07 -0.02 -0.04 2.34 2.40 1x3wA1 ASP 288 H 0.11 0.56 -0.02 -0.55 8.40 8.51 1x3wA1 ASP 288 HA 0.20 0.14 0.70 -0.75 4.63 4.92 1x3wA1 ASP 288 HB2 0.12 0.08 0.19 -0.04 2.71 3.06 1x3wA1 ASP 288 HB3 0.16 0.03 0.01 -0.04 2.70 2.85 1x3wA1 LEU 289 H 0.15 0.33 -0.22 -0.55 8.37 8.08 1x3wA1 LEU 289 HA 0.18 0.07 0.38 -0.75 4.35 4.22 1x3wA1 LEU 289 HB2 0.21 0.00 -0.07 -0.04 1.64 1.75 1x3wA1 LEU 289 HB3 0.17 0.16 0.03 -0.04 1.64 1.95 1x3wA1 LEU 289 HG 0.17 -0.03 -0.22 -0.04 1.64 1.53 1x3wA1 LEU 289 HD13 0.36 -0.01 -0.07 -0.04 0.93 1.17 1x3wA1 LEU 289 HD23 0.28 0.01 -0.03 -0.04 0.89 1.12 1x3wA1 LYS 290 H 0.14 0.23 -0.13 -0.55 8.42 8.11 1x3wA1 LYS 290 HA 0.10 0.03 0.40 -0.75 4.32 4.10 1x3wA1 LYS 290 HB2 0.13 -0.05 0.21 -0.04 1.87 2.12 1x3wA1 LYS 290 HB3 0.14 0.07 -0.00 -0.04 1.79 1.95 1x3wA1 LYS 290 HG2 0.09 -0.00 0.12 -0.04 1.46 1.63 1x3wA1 LYS 290 HG3 0.09 0.03 0.08 -0.04 1.46 1.61 1x3wA1 LYS 290 HD2 0.10 0.02 0.02 -0.04 1.69 1.78 1x3wA1 LYS 290 HD3 0.08 -0.05 0.08 -0.04 1.68 1.75 1x3wA1 LYS 290 HE2 0.06 0.00 0.04 -0.04 2.99 3.06 1x3wA1 LYS 290 HE3 0.07 0.01 0.03 -0.04 2.99 3.06 1x3wA1 PHE 291 H 0.27 0.39 -0.35 -0.55 8.34 8.10 1x3wA1 PHE 291 HA 0.10 0.01 0.29 -0.75 4.62 4.27 1x3wA1 PHE 291 HB2 0.07 0.01 0.12 -0.04 3.15 3.31 1x3wA1 PHE 291 HB3 0.08 0.10 0.13 -0.04 3.06 3.33 1x3wA1 PHE 291 HD2 0.08 0.02 0.00 -0.04 7.28 7.35 1x3wA1 PHE 291 HE2 0.03 0.00 -0.08 -0.04 7.38 7.30 1x3wA1 PHE 291 HZ -0.40 -0.05 -0.07 -0.04 7.32 6.75 1x3wA1 LEU 292 H 0.10 0.45 -0.32 -0.55 8.37 8.06 1x3wA1 LEU 292 HA -0.30 -0.04 0.29 -0.75 4.35 3.55 1x3wA1 LEU 292 HB2 0.09 0.09 0.26 -0.04 1.64 2.03 1x3wA1 LEU 292 HB3 0.03 -0.06 0.14 -0.04 1.64 1.72 1x3wA1 LEU 292 HG 0.09 -0.01 0.00 -0.04 1.64 1.67 1x3wA1 LEU 292 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1x3wA1 LEU 292 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.89 1x3wA1 CYS 293 H 0.01 0.43 0.02 -0.55 8.50 8.41 1x3wA1 CYS 293 HA -0.05 -0.05 0.36 -0.75 4.58 4.09 1x3wA1 CYS 293 HB2 0.02 0.05 0.20 -0.04 2.97 3.19 1x3wA1 CYS 293 HB3 -0.04 0.38 0.17 -0.04 2.97 3.45 1x3wA1 GLN 294 H 0.02 0.50 -0.11 -0.55 8.47 8.33 1x3wA1 GLN 294 HA 0.03 -0.00 0.37 -0.75 4.36 4.01 1x3wA1 GLN 294 HB2 0.13 0.12 0.14 -0.04 2.15 2.50 1x3wA1 GLN 294 HB3 0.17 -0.00 -0.00 -0.04 2.02 2.14 1x3wA1 GLN 294 HG2 0.18 0.01 0.04 -0.04 2.40 2.59 1x3wA1 GLN 294 HG3 0.10 -0.04 0.06 -0.04 2.39 2.47 1x3wA1 GLN 294 HE21 0.13 -0.09 -0.11 -0.04 6.97 6.86 1x3wA1 GLN 294 HE22 0.13 0.31 -0.19 -0.04 7.69 7.90 1x3wA1 PHE 295 H -0.10 0.76 -0.02 -0.55 8.34 8.42 1x3wA1 PHE 295 HA -0.16 0.01 0.51 -0.75 4.62 4.23 1x3wA1 PHE 295 HB2 -0.81 -0.04 0.10 -0.04 3.15 2.37 1x3wA1 PHE 295 HB3 -0.64 0.16 0.17 -0.04 3.06 2.70 1x3wA1 PHE 295 HD2 -0.54 0.03 -0.04 -0.04 7.28 6.69 1x3wA1 PHE 295 HE2 -0.93 -0.01 -0.01 -0.04 7.38 6.39 1x3wA1 PHE 295 HZ -0.15 -0.00 0.01 -0.04 7.32 7.14 1x3wA1 ILE 296 H -0.15 0.55 -0.03 -0.55 8.25 8.07 1x3wA1 ILE 296 HA -0.37 -0.01 0.29 -0.75 4.18 3.34 1x3wA1 ILE 296 HB -0.10 0.05 0.12 -0.04 1.89 1.91 1x3wA1 ILE 296 HG12 -0.04 0.23 0.04 -0.04 1.49 1.68 1x3wA1 ILE 296 HG13 -0.01 -0.10 -0.13 -0.04 1.21 0.93 1x3wA1 ILE 296 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1x3wA1 ILE 296 HD13 0.09 -0.02 -0.05 -0.04 0.88 0.86 1x3wA1 THR 297 H -0.20 0.66 -0.05 -0.55 8.28 8.14 1x3wA1 THR 297 HA -0.23 0.03 0.35 -0.75 4.39 3.79 1x3wA1 THR 297 HB -0.25 0.08 0.08 -0.04 4.32 4.18 1x3wA1 THR 297 HG23 -0.11 0.01 0.16 -0.04 1.22 1.24 1x3wA1 LYS 298 H -0.35 0.59 -0.05 -0.55 8.42 8.05 1x3wA1 LYS 298 HA -0.67 0.02 0.39 -0.75 4.32 3.31 1x3wA1 LYS 298 HB2 -0.13 0.01 0.17 -0.04 1.87 1.88 1x3wA1 LYS 298 HB3 -0.46 0.04 0.30 -0.04 1.79 1.63 1x3wA1 LYS 298 HG2 -0.56 -0.05 -0.23 -0.04 1.46 0.59 1x3wA1 LYS 298 HG3 -0.02 0.11 0.05 -0.04 1.46 1.56 1x3wA1 LYS 298 HD2 -0.09 -0.11 0.11 -0.04 1.69 1.55 1x3wA1 LYS 298 HD3 -0.13 -0.12 0.03 -0.04 1.68 1.42 1x3wA1 LYS 298 HE2 0.18 0.48 0.15 -0.04 2.99 3.76 1x3wA1 LYS 298 HE3 0.18 0.03 0.15 -0.04 2.99 3.31 1x3wA1 ARG 299 H -0.77 0.67 0.03 -0.55 8.46 7.84 1x3wA1 ARG 299 HA -1.16 -0.04 0.38 -0.75 4.34 2.77 1x3wA1 ARG 299 HB2 -0.98 0.01 0.15 -0.04 1.90 1.04 1x3wA1 ARG 299 HB3 -0.53 0.10 0.10 -0.04 1.80 1.42 1x3wA1 ARG 299 HG2 -0.04 -0.04 0.11 -0.04 1.67 1.66 1x3wA1 ARG 299 HG3 -0.22 0.00 0.03 -0.04 1.67 1.44 1x3wA1 ARG 299 HD2 -0.17 0.10 -0.21 -0.04 3.22 2.90 1x3wA1 ARG 299 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.05 1x3wA1 LEU 300 H -0.40 0.38 -0.57 -0.55 8.37 7.24 1x3wA1 LEU 300 HA -0.18 -0.06 0.38 -0.75 4.35 3.74 1x3wA1 LEU 300 HB2 -0.22 0.28 0.17 -0.04 1.64 1.83 1x3wA1 LEU 300 HB3 -0.20 0.09 -0.03 -0.04 1.64 1.46 1x3wA1 LEU 300 HG -0.10 -0.08 -0.04 -0.04 1.64 1.38 1x3wA1 LEU 300 HD13 -0.08 -0.05 -0.29 -0.04 0.93 0.47 1x3wA1 LEU 300 HD23 -0.07 0.02 0.08 -0.04 0.89 0.88 1x3wA1 ARG 301 H -0.46 0.71 -0.42 -0.55 8.46 7.74 1x3wA1 ARG 301 HA -0.16 0.10 1.01 -0.75 4.34 4.53 1x3wA1 ARG 301 HB2 -0.47 0.20 0.15 -0.04 1.90 1.73 1x3wA1 ARG 301 HB3 -0.26 -0.11 0.11 -0.04 1.80 1.49 1x3wA1 ARG 301 HG2 -0.18 -0.17 0.03 -0.04 1.67 1.31 1x3wA1 ARG 301 HG3 -0.20 0.09 -0.18 -0.04 1.67 1.33 1x3wA1 ARG 301 HD2 -0.24 0.34 0.06 -0.04 3.22 3.34 1x3wA1 ARG 301 HD3 -0.53 0.07 -0.14 -0.04 3.22 2.58 1x3wA1 TYR 302 H -0.30 0.32 -0.04 -0.55 8.29 7.73 1x3wA1 TYR 302 HA -0.06 0.10 0.23 -0.75 4.56 4.07 1x3wA1 TYR 302 HB2 -0.08 0.01 0.08 -0.04 3.06 3.04 1x3wA1 TYR 302 HB3 -0.05 -0.06 -0.01 -0.04 2.98 2.82 1x3wA1 TYR 302 HD2 -0.07 0.05 0.01 -0.04 7.15 7.10 1x3wA1 TYR 302 HE2 -0.08 0.04 -0.24 -0.04 6.85 6.53 1x3wA1 SER 303 H 0.02 0.07 -0.50 -0.55 8.46 7.50 1x3wA1 SER 303 HA 0.02 -0.00 0.46 -0.75 4.49 4.21 1x3wA1 SER 303 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1x3wA1 SER 303 HB3 -0.02 0.02 0.10 -0.04 3.93 4.00 1x3wA1 LEU 304 H -0.02 0.27 0.01 -0.55 8.37 8.08 1x3wA1 LEU 304 HA -0.01 -0.13 0.16 -0.75 4.35 3.63 1x3wA1 LEU 304 HB2 -0.02 0.14 0.07 -0.04 1.64 1.79 1x3wA1 LEU 304 HB3 -0.00 -0.21 0.04 -0.04 1.64 1.42 1x3wA1 LEU 304 HG -0.04 0.02 0.15 -0.04 1.64 1.73 1x3wA1 LEU 304 HD13 -0.07 0.02 -0.00 -0.04 0.93 0.84 1x3wA1 LEU 304 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.82 1x3wA1 ASN 305 H 0.00 -0.02 0.16 -0.55 8.53 8.12 1x3wA1 ASN 305 HA 0.02 0.26 0.55 -0.75 4.76 4.84 1x3wA1 ASN 305 HB2 0.01 -0.03 0.23 -0.04 2.88 3.05 1x3wA1 ASN 305 HB3 0.00 0.10 0.18 -0.04 2.79 3.04 1x3wA1 ASN 305 HD21 0.00 -0.02 0.05 -0.04 7.03 7.02 1x3wA1 ASN 305 HD22 0.00 0.11 0.07 -0.04 7.74 7.88 1x3wA1 ASP 306 H 0.01 0.15 0.16 -0.55 8.40 8.17 1x3wA1 ASP 306 HA 0.04 0.25 0.33 -0.75 4.63 4.50 1x3wA1 ASP 306 HB2 0.01 -0.03 0.15 -0.04 2.71 2.79 1x3wA1 ASP 306 HB3 -0.00 0.03 0.20 -0.04 2.70 2.90 1x3wA1 ASP 307 H 0.03 0.01 -0.28 -0.55 8.40 7.61 1x3wA1 ASP 307 HA 0.07 0.27 0.94 -0.75 4.63 5.16 1x3wA1 ASP 307 HB2 0.03 -0.06 0.07 -0.04 2.71 2.72 1x3wA1 ASP 307 HB3 0.05 0.07 0.06 -0.04 2.70 2.84 1x3wA1 GLU 308 H 0.03 0.10 0.04 -0.55 8.60 8.23 1x3wA1 GLU 308 HA 0.01 0.06 0.39 -0.75 4.29 4.00 1x3wA1 GLU 308 HB2 0.01 0.03 0.04 -0.04 2.09 2.14 1x3wA1 GLU 308 HB3 -0.00 0.12 0.02 -0.04 1.99 2.09 1x3wA1 GLU 308 HG2 -0.00 0.07 0.07 -0.04 2.34 2.43 1x3wA1 GLU 308 HG3 0.01 -0.09 0.11 -0.04 2.34 2.32 1x3wA1 ILE 309 H 0.05 0.35 -0.42 -0.55 8.25 7.68 1x3wA1 ILE 309 HA 0.06 0.06 0.19 -0.75 4.18 3.74 1x3wA1 ILE 309 HB 0.06 0.32 -0.01 -0.04 1.89 2.22 1x3wA1 ILE 309 HG12 0.30 -0.09 -0.17 -0.04 1.49 1.48 1x3wA1 ILE 309 HG13 0.11 -0.03 0.00 -0.04 1.21 1.25 1x3wA1 ILE 309 HG23 0.10 -0.08 -0.21 -0.04 0.93 0.70 1x3wA1 ILE 309 HD13 0.11 0.07 -0.14 -0.04 0.88 0.88 1x3wA1 TYR 310 H 0.18 0.15 -0.31 -0.55 8.29 7.76 1x3wA1 TYR 310 HA -0.02 0.06 0.54 -0.75 4.56 4.38 1x3wA1 TYR 310 HB2 -0.04 0.08 0.08 -0.04 3.06 3.13 1x3wA1 TYR 310 HB3 -0.01 -0.02 0.19 -0.04 2.98 3.10 1x3wA1 TYR 310 HD2 -0.09 -0.01 -0.04 -0.04 7.15 6.97 1x3wA1 TYR 310 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.65 1x3wA1 GLN 311 H 0.19 0.55 0.03 -0.55 8.47 8.69 1x3wA1 GLN 311 HA -0.03 -0.02 0.34 -0.75 4.36 3.89 1x3wA1 GLN 311 HB2 0.09 -0.06 -0.08 -0.04 2.15 2.06 1x3wA1 GLN 311 HB3 0.02 0.08 -0.05 -0.04 2.02 2.04 1x3wA1 GLN 311 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1x3wA1 GLN 311 HG3 0.03 -0.03 -0.03 -0.04 2.39 2.32 1x3wA1 GLN 311 HE21 -0.06 0.01 -0.06 -0.04 6.97 6.82 1x3wA1 GLN 311 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.57 1x3wA1 LEU 312 H 0.02 0.61 -0.36 -0.55 8.37 8.09 1x3wA1 LEU 312 HA -0.01 -0.00 0.63 -0.75 4.35 4.21 1x3wA1 LEU 312 HB2 0.05 0.15 0.06 -0.04 1.64 1.85 1x3wA1 LEU 312 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 1x3wA1 LEU 312 HG -0.01 0.15 0.00 -0.04 1.64 1.75 1x3wA1 LEU 312 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.82 1x3wA1 LEU 312 HD23 -0.04 -0.04 -0.08 -0.04 0.89 0.69 1x3wA1 ALA 313 H 0.08 0.51 -0.01 -0.55 8.40 8.44 1x3wA1 ALA 313 HA 0.16 -0.03 0.42 -0.75 4.34 4.14 1x3wA1 ALA 313 HB3 -0.13 0.03 0.16 -0.04 1.41 1.43 1x3wA1 CYS 314 H -0.17 0.40 -0.76 -0.55 8.50 7.43 1x3wA1 CYS 314 HA -0.10 0.04 0.66 -0.75 4.58 4.42 1x3wA1 CYS 314 HB2 -0.19 0.21 0.10 -0.04 2.97 3.04 1x3wA1 CYS 314 HB3 -0.09 -0.04 -0.06 -0.04 2.97 2.75 1x3wA1 ARG 315 H -0.03 0.43 0.11 -0.55 8.46 8.43 1x3wA1 ARG 315 HA 0.08 -0.00 0.43 -0.75 4.34 4.09 1x3wA1 ARG 315 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 1x3wA1 ARG 315 HB3 0.01 0.11 0.17 -0.04 1.80 2.05 1x3wA1 ARG 315 HG2 0.24 0.01 -0.61 -0.04 1.67 1.28 1x3wA1 ARG 315 HG3 0.29 -0.06 -0.11 -0.04 1.67 1.74 1x3wA1 ARG 315 HD2 0.09 0.08 -0.11 -0.04 3.22 3.24 1x3wA1 ARG 315 HD3 0.37 -0.06 -0.21 -0.04 3.22 3.28 1x3wA1 ASP 316 H 0.06 0.52 -0.68 -0.55 8.40 7.74 1x3wA1 ASP 316 HA 0.14 -0.01 0.45 -0.75 4.63 4.45 1x3wA1 ASP 316 HB2 0.08 0.20 0.12 -0.04 2.71 3.06 1x3wA1 ASP 316 HB3 0.09 -0.07 -0.03 -0.04 2.70 2.66 1x3wA1 GLU 317 H 0.03 0.51 0.09 -0.55 8.60 8.69 1x3wA1 GLU 317 HA 0.05 -0.05 0.48 -0.75 4.29 4.01 1x3wA1 GLU 317 HB2 0.03 0.14 0.23 -0.04 2.09 2.44 1x3wA1 GLU 317 HB3 0.03 -0.03 -0.05 -0.04 1.99 1.90 1x3wA1 GLU 317 HG2 0.02 0.02 0.12 -0.04 2.34 2.46 1x3wA1 GLU 317 HG3 0.08 0.01 0.06 -0.04 2.34 2.45 1x3wA1 GLN 318 H 0.04 0.76 -0.14 -0.55 8.47 8.58 1x3wA1 GLN 318 HA 0.03 -0.00 0.30 -0.75 4.36 3.93 1x3wA1 GLN 318 HB2 0.07 0.03 0.05 -0.04 2.15 2.26 1x3wA1 GLN 318 HB3 0.06 0.02 -0.06 -0.04 2.02 2.00 1x3wA1 GLN 318 HG2 0.02 0.00 -0.09 -0.04 2.40 2.29 1x3wA1 GLN 318 HG3 0.03 -0.02 -0.09 -0.04 2.39 2.26 1x3wA1 GLN 318 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1x3wA1 GLN 318 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.56 1x3wA1 GLU 319 H 0.10 0.46 -0.57 -0.55 8.60 8.04 1x3wA1 GLU 319 HA 0.09 0.08 0.58 -0.75 4.29 4.28 1x3wA1 GLU 319 HB2 0.23 0.16 0.11 -0.04 2.09 2.55 1x3wA1 GLU 319 HB3 0.14 0.07 0.16 -0.04 1.99 2.32 1x3wA1 GLU 319 HG2 0.11 -0.09 -0.08 -0.04 2.34 2.24 1x3wA1 GLU 319 HG3 0.27 -0.06 -0.00 -0.04 2.34 2.51 1x3wA1 GLN 320 H 0.07 0.72 0.18 -0.55 8.47 8.90 1x3wA1 GLN 320 HA 0.04 -0.06 0.46 -0.75 4.36 4.05 1x3wA1 GLN 320 HB2 0.05 0.12 0.15 -0.04 2.15 2.44 1x3wA1 GLN 320 HB3 0.04 0.08 0.05 -0.04 2.02 2.16 1x3wA1 GLN 320 HG2 0.05 -0.00 0.02 -0.04 2.40 2.43 1x3wA1 GLN 320 HG3 0.04 -0.04 0.05 -0.04 2.39 2.41 1x3wA1 GLN 320 HE21 0.05 -0.03 0.05 -0.04 6.97 6.99 1x3wA1 GLN 320 HE22 0.05 -0.01 0.04 -0.04 7.69 7.73 1x3wA1 ILE 321 H 0.04 0.51 -0.69 -0.55 8.25 7.55 1x3wA1 ILE 321 HA 0.02 0.04 0.48 -0.75 4.18 3.96 1x3wA1 ILE 321 HB 0.02 0.11 -0.03 -0.04 1.89 1.95 1x3wA1 ILE 321 HG12 0.01 -0.01 0.05 -0.04 1.49 1.50 1x3wA1 ILE 321 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.14 1x3wA1 ILE 321 HG23 0.01 0.07 -0.16 -0.04 0.93 0.81 1x3wA1 ILE 321 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 1x3wA1 GLU 322 H 0.03 0.83 -0.21 -0.55 8.60 8.70 1x3wA1 GLU 322 HA 0.01 0.10 0.79 -0.75 4.29 4.43 1x3wA1 GLU 322 HB2 0.02 0.15 0.16 -0.04 2.09 2.38 1x3wA1 GLU 322 HB3 0.03 0.01 0.19 -0.04 1.99 2.19 1x3wA1 GLU 322 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.20 1x3wA1 GLU 322 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1x3wA1 LEU 323 H 0.02 0.50 0.03 -0.55 8.37 8.38 1x3wA1 LEU 323 HA -0.01 0.13 0.42 -0.75 4.35 4.13 1x3wA1 LEU 323 HB2 0.02 0.09 0.17 -0.04 1.64 1.88 1x3wA1 LEU 323 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 1x3wA1 LEU 323 HG -0.01 -0.11 -0.16 -0.04 1.64 1.32 1x3wA1 LEU 323 HD13 -0.00 0.03 -0.13 -0.04 0.93 0.78 1x3wA1 LEU 323 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1x3wA1 ILE 324 H 0.02 0.46 0.10 -0.55 8.25 8.28 1x3wA1 ILE 324 HA 0.01 0.01 0.25 -0.75 4.18 3.70 1x3wA1 ILE 324 HB 0.02 0.00 0.16 -0.04 1.89 2.04 1x3wA1 ILE 324 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 1x3wA1 ILE 324 HG13 0.01 -0.03 0.07 -0.04 1.21 1.23 1x3wA1 ILE 324 HG23 0.02 0.01 -0.12 -0.04 0.93 0.79 1x3wA1 ILE 324 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.84 1x3wA1 ARG 325 H 0.01 0.02 -1.04 -0.55 8.46 6.90 1x3wA1 ARG 325 HA 0.00 0.06 0.60 -0.75 4.34 4.25 1x3wA1 ARG 325 HB2 0.00 0.27 0.08 -0.04 1.90 2.22 1x3wA1 ARG 325 HB3 -0.00 -0.07 0.01 -0.04 1.80 1.70 1x3wA1 ARG 325 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 1x3wA1 ARG 325 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.68 1x3wA1 ARG 325 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.14 1x3wA1 ARG 325 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 1x3wA1 GLY 326 H -0.00 0.36 -0.28 -0.55 8.43 7.96 1x3wA1 GLY 326 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 1x3wA1 GLY 326 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.84 1x3wA1 LYS 327 H -0.01 0.05 -0.46 -0.55 8.42 7.45 1x3wA1 LYS 327 HA -0.01 0.06 0.03 -0.75 4.32 3.65 1x3wA1 LYS 327 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.85 1x3wA1 LYS 327 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 1x3wA1 LYS 327 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 1x3wA1 LYS 327 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1x3wA1 LYS 327 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1x3wA1 LYS 327 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1x3wA1 LYS 327 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1x3wA1 LYS 327 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93