============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TRP 1 1.040 45.792 25.564 10.888 -99.200 -91.000 TRP6 1 1.020 47.375 27.262 10.437 -99.200 -91.000 HIS 7 0.900 47.103 7.125 11.466 -99.200 -91.000 HIS 14 0.900 43.550 21.137 11.054 -99.200 -91.000 TRP 16 1.040 54.171 20.359 13.778 -99.200 -91.000 TRP6 16 1.020 53.936 22.575 14.568 -99.200 -91.000 TRP 43 1.040 42.050 5.192 24.486 -99.200 -91.000 TRP6 43 1.020 41.116 3.099 23.912 -99.200 -91.000 TYR 52 0.840 42.476 11.725 6.489 -99.200 -91.000 TYR 56 0.840 40.887 14.378 3.402 -99.200 -91.000 TYR 60 0.840 32.569 13.877 10.838 -99.200 -91.000 TYR 61 0.840 33.530 16.071 2.447 -99.200 -91.000 PHE 66 1.000 36.727 20.860 2.861 -99.200 -91.000 HIS 69 0.900 36.076 21.690 8.045 -99.200 -91.000 PHE 70 1.000 36.492 28.501 5.603 -99.200 -91.000 TYR 71 0.840 32.781 31.957 15.239 -99.200 -91.000 TYR 79 0.840 32.595 29.101 2.193 -99.200 -91.000 PHE 82 1.000 20.073 32.220 5.909 -99.200 -91.000 TYR 93 0.840 31.354 16.633 15.704 -99.200 -91.000 PHE 94 1.000 35.319 20.478 25.374 -99.200 -91.000 TYR 101 0.840 37.554 10.328 29.661 -99.200 -91.000 PHE 110 1.000 40.740 9.678 24.488 -99.200 -91.000 PHE 111 1.000 35.688 9.895 14.502 -99.200 -91.000 TYR 112 0.840 31.588 11.558 18.125 -99.200 -91.000 HIS 118 0.900 40.113 19.534 10.869 -99.200 -91.000 TYR 119 0.840 34.887 20.951 12.820 -99.200 -91.000 HIS 128 0.900 40.084 27.371 7.482 -99.200 -91.000 PHE 132 1.000 41.705 34.805 0.893 -99.200 -91.000 TYR 137 0.840 41.958 38.952 -7.095 -99.200 -91.000 PHE 141 1.000 47.897 33.940 -0.402 -99.200 -91.000 HIS 142 0.900 41.942 28.821 2.833 -99.200 -91.000 TYR 145 0.840 49.146 30.762 5.123 -99.200 -91.000 PHE 148 1.000 55.894 29.110 3.131 -99.200 -91.000 TYR 156 0.840 58.195 29.597 12.449 -99.200 -91.000 TYR 164 0.840 47.932 31.271 25.342 -99.200 -91.000 TRP 165 1.040 48.565 25.657 31.768 -99.200 -91.000 TRP6 165 1.020 48.536 23.789 30.313 -99.200 -91.000 TRP 167 1.040 43.429 32.281 26.246 -99.200 -91.000 TRP6 167 1.020 42.481 32.168 24.084 -99.200 -91.000 TRP 175 1.040 38.399 27.550 26.370 -99.200 -91.000 TRP6 175 1.020 40.646 27.079 26.937 -99.200 -91.000 HIS 177 0.900 33.759 35.128 19.726 -99.200 -91.000 TYR 187 0.840 42.153 38.316 6.177 -99.200 -91.000 TRP 198 1.040 54.935 40.955 -3.854 -99.200 -91.000 TRP6 198 1.020 55.357 41.309 -1.555 -99.200 -91.000 PHE 199 1.000 48.682 32.569 -5.102 -99.200 -91.000 TYR 208 0.840 57.354 39.557 -8.454 -99.200 -91.000 TRP 212 1.040 53.547 33.586 -2.414 -99.200 -91.000 TRP6 212 1.020 52.799 32.001 -0.824 -99.200 -91.000 TYR 234 0.840 38.794 22.855 22.747 -99.200 -91.000 TRP 238 1.040 37.091 16.319 26.250 -99.200 -91.000 TRP6 238 1.020 37.948 14.134 26.557 -99.200 -91.000 PHE 239 1.000 42.227 13.994 29.210 -99.200 -91.000 TYR 242 0.840 32.922 16.443 29.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p5xA1 TRP 1 HA -0.10 -0.08 0.18 -0.75 4.62 3.86 1p5xA1 TRP 1 HB2 -1.00 -0.00 -0.15 -0.04 3.23 2.04 1p5xA1 TRP 1 HB3 -0.30 -0.14 0.04 -0.04 3.23 2.80 1p5xA1 TRP 1 HD1 -0.60 -0.05 -0.29 -0.04 7.22 6.24 1p5xA1 TRP 1 HE1 -0.13 0.39 -0.07 -0.04 10.20 10.34 1p5xA1 TRP 1 HE3 -0.19 -0.07 0.03 -0.04 7.59 7.32 1p5xA1 TRP 1 HZ2 -0.03 0.19 -0.37 -0.04 7.44 7.19 1p5xA1 TRP 1 HZ3 -0.14 -0.01 0.00 -0.04 7.13 6.95 1p5xA1 TRP 1 HH2 0.02 0.04 0.00 -0.04 7.19 7.20 1p5xA1 SER 2 H 0.20 0.07 0.11 -0.55 8.46 8.29 1p5xA1 SER 2 HA 0.20 0.13 0.42 -0.75 4.49 4.49 1p5xA1 SER 2 HB2 0.14 0.01 0.13 -0.04 3.95 4.19 1p5xA1 SER 2 HB3 0.11 0.10 0.06 -0.04 3.93 4.16 1p5xA1 ALA 3 H 0.27 0.18 0.12 -0.55 8.40 8.42 1p5xA1 ALA 3 HA 0.29 -0.06 0.56 -0.75 4.34 4.38 1p5xA1 ALA 3 HB3 0.36 0.05 0.04 -0.04 1.41 1.83 1p5xA1 GLU 4 H 0.21 0.46 0.28 -0.55 8.60 9.01 1p5xA1 GLU 4 HA 0.33 0.08 0.44 -0.75 4.29 4.38 1p5xA1 GLU 4 HB2 0.12 0.01 0.14 -0.04 2.09 2.32 1p5xA1 GLU 4 HB3 0.13 -0.03 0.06 -0.04 1.99 2.11 1p5xA1 GLU 4 HG2 0.15 0.07 0.22 -0.04 2.34 2.73 1p5xA1 GLU 4 HG3 0.11 -0.01 0.10 -0.04 2.34 2.50 1p5xA1 ASP 5 H 0.13 0.18 -0.23 -0.55 8.40 7.93 1p5xA1 ASP 5 HA -0.09 0.22 0.94 -0.75 4.63 4.94 1p5xA1 ASP 5 HB2 0.02 0.05 -0.11 -0.04 2.71 2.63 1p5xA1 ASP 5 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 1p5xA1 LYS 6 H -0.54 0.18 0.07 -0.55 8.42 7.57 1p5xA1 LYS 6 HA -0.30 0.15 0.30 -0.75 4.32 3.72 1p5xA1 LYS 6 HB2 -1.21 0.05 0.08 -0.04 1.87 0.74 1p5xA1 LYS 6 HB3 -0.81 -0.06 0.06 -0.04 1.79 0.94 1p5xA1 LYS 6 HG2 -1.26 -0.02 -0.22 -0.04 1.46 -0.08 1p5xA1 LYS 6 HG3 -0.35 0.11 -0.11 -0.04 1.46 1.07 1p5xA1 LYS 6 HD2 -0.08 -0.03 -0.04 -0.04 1.69 1.50 1p5xA1 LYS 6 HD3 -0.31 0.03 -0.01 -0.04 1.68 1.34 1p5xA1 LYS 6 HE2 -0.42 -0.01 -0.01 -0.04 2.99 2.50 1p5xA1 LYS 6 HE3 -0.15 -0.02 -0.05 -0.04 2.99 2.74 1p5xA1 HIS 7 H -0.18 0.00 -0.19 -0.55 8.41 7.50 1p5xA1 HIS 7 HA -0.00 0.31 0.96 -0.75 4.63 5.14 1p5xA1 HIS 7 HB2 -0.04 -0.02 -0.03 -0.04 3.26 3.14 1p5xA1 HIS 7 HB3 -0.02 0.03 0.10 -0.04 3.20 3.27 1p5xA1 HIS 7 HD2 -0.06 0.00 -0.06 -0.04 6.97 6.81 1p5xA1 HIS 7 HE1 0.00 0.07 -0.05 -0.04 7.75 7.73 1p5xA1 LYS 8 H 0.02 0.16 -0.27 -0.55 8.42 7.78 1p5xA1 LYS 8 HA 0.06 0.24 0.98 -0.75 4.32 4.85 1p5xA1 LYS 8 HB2 0.03 -0.04 0.01 -0.04 1.87 1.83 1p5xA1 LYS 8 HB3 0.03 -0.07 -0.03 -0.04 1.79 1.68 1p5xA1 LYS 8 HG2 0.04 0.12 -0.12 -0.04 1.46 1.45 1p5xA1 LYS 8 HG3 0.03 -0.08 -0.20 -0.04 1.46 1.18 1p5xA1 LYS 8 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 1p5xA1 LYS 8 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1p5xA1 LYS 8 HE2 0.01 0.03 -0.04 -0.04 2.99 2.96 1p5xA1 LYS 8 HE3 0.02 0.04 -0.05 -0.04 2.99 2.95 1p5xA1 GLU 9 H 0.07 0.22 0.09 -0.55 8.60 8.44 1p5xA1 GLU 9 HA 0.12 0.18 0.41 -0.75 4.29 4.25 1p5xA1 GLU 9 HB2 0.14 0.01 -0.00 -0.04 2.09 2.20 1p5xA1 GLU 9 HB3 0.31 0.05 -0.00 -0.04 1.99 2.31 1p5xA1 GLU 9 HG2 0.12 0.01 -0.15 -0.04 2.34 2.28 1p5xA1 GLU 9 HG3 0.09 -0.00 0.01 -0.04 2.34 2.39 1p5xA1 GLY 10 H 0.04 0.03 -0.17 -0.55 8.43 7.79 1p5xA1 GLY 10 HA2 -0.02 0.13 0.31 -0.51 4.01 3.91 1p5xA1 GLY 10 HA3 0.01 0.02 0.23 -0.51 4.01 3.75 1p5xA1 VAL 11 H 0.04 0.10 -0.44 -0.55 8.24 7.39 1p5xA1 VAL 11 HA 0.02 0.30 0.90 -0.75 4.13 4.58 1p5xA1 VAL 11 HB 0.07 -0.04 0.18 -0.04 2.12 2.29 1p5xA1 VAL 11 HG13 0.03 0.02 -0.17 -0.04 0.97 0.80 1p5xA1 VAL 11 HG23 0.05 -0.04 -0.12 -0.04 0.95 0.80 1p5xA1 ASN 12 H 0.05 0.58 -0.38 -0.55 8.53 8.23 1p5xA1 ASN 12 HA 0.15 0.03 0.59 -0.75 4.76 4.79 1p5xA1 ASN 12 HB2 0.12 0.03 -0.09 -0.04 2.88 2.90 1p5xA1 ASN 12 HB3 0.12 0.02 0.13 -0.04 2.79 3.02 1p5xA1 ASN 12 HD21 0.21 0.01 -0.09 -0.04 7.03 7.11 1p5xA1 ASN 12 HD22 0.13 0.56 -0.01 -0.04 7.74 8.38 1p5xA1 SER 13 H 0.06 0.20 -0.06 -0.55 8.46 8.11 1p5xA1 SER 13 HA -0.07 0.10 0.46 -0.75 4.49 4.22 1p5xA1 SER 13 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 1p5xA1 SER 13 HB3 -0.41 0.06 -0.01 -0.04 3.93 3.53 1p5xA1 HIS 14 H 0.13 0.49 -0.07 -0.55 8.41 8.40 1p5xA1 HIS 14 HA -0.06 0.10 0.40 -0.75 4.63 4.31 1p5xA1 HIS 14 HB2 0.08 -0.02 0.08 -0.04 3.26 3.36 1p5xA1 HIS 14 HB3 -0.01 0.00 -0.07 -0.04 3.20 3.08 1p5xA1 HIS 14 HD2 0.10 0.10 -0.43 -0.04 6.97 6.69 1p5xA1 HIS 14 HE1 -0.23 -0.02 -0.01 -0.04 7.75 7.45 1p5xA1 LEU 15 H 0.18 0.13 -0.28 -0.55 8.37 7.85 1p5xA1 LEU 15 HA 0.09 0.06 0.37 -0.75 4.35 4.12 1p5xA1 LEU 15 HB2 0.12 0.07 -0.01 -0.04 1.64 1.78 1p5xA1 LEU 15 HB3 0.13 0.10 -0.03 -0.04 1.64 1.80 1p5xA1 LEU 15 HG 0.08 -0.05 -0.32 -0.04 1.64 1.31 1p5xA1 LEU 15 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 1p5xA1 LEU 15 HD23 0.09 0.05 -0.35 -0.04 0.89 0.64 1p5xA1 TRP 16 H 0.23 0.43 -0.25 -0.55 7.97 7.84 1p5xA1 TRP 16 HA -0.05 -0.03 0.36 -0.75 4.62 4.14 1p5xA1 TRP 16 HB2 -0.08 0.07 0.12 -0.04 3.23 3.30 1p5xA1 TRP 16 HB3 -0.16 0.14 0.15 -0.04 3.23 3.32 1p5xA1 TRP 16 HD1 -0.06 -0.06 -0.06 -0.04 7.22 7.00 1p5xA1 TRP 16 HE1 -0.07 -0.01 -0.11 -0.04 10.20 9.97 1p5xA1 TRP 16 HE3 -0.27 0.08 -0.20 -0.04 7.59 7.16 1p5xA1 TRP 16 HZ2 -0.08 -0.01 -0.24 -0.04 7.44 7.07 1p5xA1 TRP 16 HZ3 -0.23 0.05 -0.07 -0.04 7.13 6.84 1p5xA1 TRP 16 HH2 -0.07 0.19 -0.29 -0.04 7.19 6.97 1p5xA1 ILE 17 H 0.14 0.62 -0.18 -0.55 8.25 8.28 1p5xA1 ILE 17 HA -0.20 0.02 0.36 -0.75 4.18 3.61 1p5xA1 ILE 17 HB -0.08 0.14 0.15 -0.04 1.89 2.06 1p5xA1 ILE 17 HG12 -0.10 -0.02 0.02 -0.04 1.49 1.35 1p5xA1 ILE 17 HG13 -0.05 0.19 0.09 -0.04 1.21 1.40 1p5xA1 ILE 17 HG23 -0.10 -0.02 -0.22 -0.04 0.93 0.54 1p5xA1 ILE 17 HD13 -0.85 -0.02 -0.07 -0.04 0.88 -0.10 1p5xA1 VAL 18 H -0.03 0.50 -0.17 -0.55 8.24 7.99 1p5xA1 VAL 18 HA -0.04 0.02 0.42 -0.75 4.13 3.77 1p5xA1 VAL 18 HB 0.01 0.09 0.13 -0.04 2.12 2.31 1p5xA1 VAL 18 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.78 1p5xA1 VAL 18 HG23 0.03 0.03 -0.00 -0.04 0.95 0.97 1p5xA1 ASN 19 H -0.11 0.71 -0.11 -0.55 8.53 8.47 1p5xA1 ASN 19 HA -0.09 -0.01 0.42 -0.75 4.76 4.33 1p5xA1 ASN 19 HB2 -0.20 0.12 0.15 -0.04 2.88 2.90 1p5xA1 ASN 19 HB3 -0.16 -0.05 -0.02 -0.04 2.79 2.52 1p5xA1 ASN 19 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.90 1p5xA1 ASN 19 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.57 1p5xA1 ARG 20 H -0.49 0.65 -0.16 -0.55 8.46 7.91 1p5xA1 ARG 20 HA -0.36 0.02 0.49 -0.75 4.34 3.74 1p5xA1 ARG 20 HB2 -0.73 0.15 0.16 -0.04 1.90 1.43 1p5xA1 ARG 20 HB3 -0.56 -0.08 0.11 -0.04 1.80 1.23 1p5xA1 ARG 20 HG2 -1.68 0.22 0.07 -0.04 1.67 0.24 1p5xA1 ARG 20 HG3 -2.73 -0.01 -0.04 -0.04 1.67 -1.15 1p5xA1 ARG 20 HD2 -0.66 -0.02 -0.03 -0.04 3.22 2.47 1p5xA1 ARG 20 HD3 -0.48 -0.02 0.04 -0.04 3.22 2.72 1p5xA1 ALA 21 H -0.20 0.43 -0.26 -0.55 8.40 7.83 1p5xA1 ALA 21 HA -0.12 0.05 0.51 -0.75 4.34 4.03 1p5xA1 ALA 21 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1p5xA1 ILE 22 H -0.06 0.57 -0.12 -0.55 8.25 8.08 1p5xA1 ILE 22 HA 0.05 -0.02 0.44 -0.75 4.18 3.89 1p5xA1 ILE 22 HB -0.04 0.17 0.15 -0.04 1.89 2.14 1p5xA1 ILE 22 HG12 0.06 -0.08 0.01 -0.04 1.49 1.44 1p5xA1 ILE 22 HG13 0.01 0.26 0.07 -0.04 1.21 1.51 1p5xA1 ILE 22 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1p5xA1 ILE 22 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.75 1p5xA1 ASP 23 H -0.09 0.45 -0.29 -0.55 8.40 7.91 1p5xA1 ASP 23 HA -0.04 -0.01 0.40 -0.75 4.63 4.23 1p5xA1 ASP 23 HB2 -0.14 0.18 0.17 -0.04 2.71 2.88 1p5xA1 ASP 23 HB3 -0.08 -0.01 -0.02 -0.04 2.70 2.55 1p5xA1 ILE 24 H -0.05 0.39 -0.31 -0.55 8.25 7.73 1p5xA1 ILE 24 HA 0.01 0.16 0.39 -0.75 4.18 3.98 1p5xA1 ILE 24 HB -0.01 0.17 0.16 -0.04 1.89 2.17 1p5xA1 ILE 24 HG12 -0.10 0.06 -0.02 -0.04 1.49 1.39 1p5xA1 ILE 24 HG13 -0.12 0.32 0.13 -0.04 1.21 1.50 1p5xA1 ILE 24 HG23 0.01 -0.04 -0.34 -0.04 0.93 0.52 1p5xA1 ILE 24 HD13 -0.21 -0.02 -0.18 -0.04 0.88 0.44 1p5xA1 MET 25 H 0.11 0.46 -0.20 -0.55 8.47 8.28 1p5xA1 MET 25 HA 0.28 -0.04 0.41 -0.75 4.52 4.41 1p5xA1 MET 25 HB2 0.09 0.19 0.17 -0.04 2.15 2.55 1p5xA1 MET 25 HB3 0.08 -0.10 -0.02 -0.04 2.03 1.95 1p5xA1 MET 25 HG2 0.40 -0.07 0.01 -0.04 2.63 2.93 1p5xA1 MET 25 HG3 0.26 0.18 0.08 -0.04 2.56 3.04 1p5xA1 MET 25 HE3 0.11 -0.02 -0.10 -0.04 2.10 2.04 1p5xA1 SER 26 H 0.03 0.49 -0.19 -0.55 8.46 8.24 1p5xA1 SER 26 HA -0.00 -0.02 0.44 -0.75 4.49 4.15 1p5xA1 SER 26 HB2 -0.01 0.12 0.12 -0.04 3.95 4.13 1p5xA1 SER 26 HB3 -0.01 -0.06 0.00 -0.04 3.93 3.83 1p5xA1 ARG 27 H 0.03 0.46 -0.31 -0.55 8.46 8.10 1p5xA1 ARG 27 HA 0.01 0.03 0.43 -0.75 4.34 4.05 1p5xA1 ARG 27 HB2 0.04 0.13 -0.07 -0.04 1.90 1.96 1p5xA1 ARG 27 HB3 0.02 -0.16 -0.12 -0.04 1.80 1.50 1p5xA1 ARG 27 HG2 -0.00 -0.08 -0.08 -0.04 1.67 1.47 1p5xA1 ARG 27 HG3 -0.01 0.27 -0.08 -0.04 1.67 1.81 1p5xA1 ARG 27 HD2 -0.01 -0.05 -0.53 -0.04 3.22 2.59 1p5xA1 ARG 27 HD3 -0.00 -0.05 -0.13 -0.04 3.22 3.00 1p5xA1 ASN 28 H 0.08 0.36 -0.28 -0.55 8.53 8.15 1p5xA1 ASN 28 HA 0.07 -0.05 0.67 -0.75 4.76 4.69 1p5xA1 ASN 28 HB2 0.27 0.23 0.26 -0.04 2.88 3.60 1p5xA1 ASN 28 HB3 -0.01 0.08 0.26 -0.04 2.79 3.09 1p5xA1 ASN 28 HD21 0.09 -0.07 0.08 -0.04 7.03 7.09 1p5xA1 ASN 28 HD22 0.41 0.54 0.20 -0.04 7.74 8.86 1p5xA1 THR 29 H 0.01 0.11 0.25 -0.55 8.28 8.11 1p5xA1 THR 29 HA -0.03 0.30 0.96 -0.75 4.39 4.87 1p5xA1 THR 29 HB -0.01 -0.02 0.18 -0.04 4.32 4.43 1p5xA1 THR 29 HG23 -0.00 0.07 -0.09 -0.04 1.22 1.16 1p5xA1 THR 30 H -0.04 -0.05 0.05 -0.55 8.28 7.69 1p5xA1 THR 30 HA -0.03 0.32 1.07 -0.75 4.39 4.99 1p5xA1 THR 30 HB -0.01 0.04 0.09 -0.04 4.32 4.39 1p5xA1 THR 30 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1p5xA1 LEU 31 H -0.16 -0.12 0.02 -0.55 8.37 7.56 1p5xA1 LEU 31 HA -0.15 0.29 0.99 -0.75 4.35 4.73 1p5xA1 LEU 31 HB2 -0.24 0.03 -0.13 -0.04 1.64 1.26 1p5xA1 LEU 31 HB3 -0.57 -0.04 0.04 -0.04 1.64 1.03 1p5xA1 LEU 31 HG -0.44 -0.01 -0.24 -0.04 1.64 0.91 1p5xA1 LEU 31 HD13 -0.12 0.01 0.03 -0.04 0.93 0.81 1p5xA1 LEU 31 HD23 -0.81 -0.00 -0.05 -0.04 0.89 -0.02 1p5xA1 VAL 32 H -0.25 -0.01 0.03 -0.55 8.24 7.46 1p5xA1 VAL 32 HA -0.23 0.09 0.62 -0.75 4.13 3.85 1p5xA1 VAL 32 HB -0.13 0.29 0.14 -0.04 2.12 2.38 1p5xA1 VAL 32 HG13 -0.09 -0.04 -0.26 -0.04 0.97 0.54 1p5xA1 VAL 32 HG23 -0.45 -0.04 0.05 -0.04 0.95 0.47 1p5xA1 LYS 33 H -0.12 0.18 0.16 -0.55 8.42 8.08 1p5xA1 LYS 33 HA -0.07 0.15 0.62 -0.75 4.32 4.27 1p5xA1 LYS 33 HB2 -0.10 -0.03 0.22 -0.04 1.87 1.91 1p5xA1 LYS 33 HB3 -0.06 -0.06 0.08 -0.04 1.79 1.70 1p5xA1 LYS 33 HG2 -0.07 0.08 0.06 -0.04 1.46 1.49 1p5xA1 LYS 33 HG3 -0.04 0.04 0.03 -0.04 1.46 1.45 1p5xA1 LYS 33 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.57 1p5xA1 LYS 33 HD3 -0.06 0.05 -0.14 -0.04 1.68 1.48 1p5xA1 LYS 33 HE2 -0.05 0.07 -0.05 -0.04 2.99 2.92 1p5xA1 LYS 33 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1p5xA1 GLN 34 H -0.06 0.32 0.15 -0.55 8.47 8.34 1p5xA1 GLN 34 HA -0.06 0.07 0.31 -0.75 4.36 3.93 1p5xA1 GLN 34 HB2 -0.04 -0.00 0.08 -0.04 2.15 2.14 1p5xA1 GLN 34 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 1p5xA1 GLN 34 HG2 -0.04 0.08 0.13 -0.04 2.40 2.52 1p5xA1 GLN 34 HG3 -0.03 0.03 0.07 -0.04 2.39 2.42 1p5xA1 GLN 34 HE21 -0.03 0.34 0.15 -0.04 6.97 7.39 1p5xA1 GLN 34 HE22 -0.05 0.09 0.11 -0.04 7.69 7.80 1p5xA1 ASP 35 H -0.06 0.12 -0.48 -0.55 8.40 7.43 1p5xA1 ASP 35 HA -0.02 0.07 0.42 -0.75 4.63 4.34 1p5xA1 ASP 35 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 1p5xA1 ASP 35 HB3 -0.04 0.03 -0.00 -0.04 2.70 2.65 1p5xA1 ARG 36 H -0.16 0.59 -0.25 -0.55 8.46 8.09 1p5xA1 ARG 36 HA -0.42 0.08 0.48 -0.75 4.34 3.72 1p5xA1 ARG 36 HB2 -0.31 0.13 0.10 -0.04 1.90 1.79 1p5xA1 ARG 36 HB3 -1.00 -0.02 -0.00 -0.04 1.80 0.73 1p5xA1 ARG 36 HG2 -0.84 0.01 0.02 -0.04 1.67 0.82 1p5xA1 ARG 36 HG3 -0.28 -0.05 0.07 -0.04 1.67 1.37 1p5xA1 ARG 36 HD2 -0.19 -0.08 0.10 -0.04 3.22 3.02 1p5xA1 ARG 36 HD3 -0.32 -0.01 0.02 -0.04 3.22 2.87 1p5xA1 VAL 37 H -0.09 0.23 -0.19 -0.55 8.24 7.65 1p5xA1 VAL 37 HA 0.02 0.05 0.44 -0.75 4.13 3.88 1p5xA1 VAL 37 HB -0.03 0.15 0.12 -0.04 2.12 2.32 1p5xA1 VAL 37 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 1p5xA1 VAL 37 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 1p5xA1 ALA 38 H -0.03 0.39 -0.25 -0.55 8.40 7.97 1p5xA1 ALA 38 HA -0.03 0.04 0.37 -0.75 4.34 3.96 1p5xA1 ALA 38 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1p5xA1 GLN 39 H 0.05 0.38 -0.34 -0.55 8.47 8.01 1p5xA1 GLN 39 HA 0.11 0.03 0.45 -0.75 4.36 4.20 1p5xA1 GLN 39 HB2 0.32 0.14 0.16 -0.04 2.15 2.73 1p5xA1 GLN 39 HB3 0.54 -0.05 -0.03 -0.04 2.02 2.44 1p5xA1 GLN 39 HG2 0.35 -0.05 0.02 -0.04 2.40 2.67 1p5xA1 GLN 39 HG3 0.17 0.15 0.07 -0.04 2.39 2.74 1p5xA1 GLN 39 HE21 0.92 0.04 -0.03 -0.04 6.97 7.86 1p5xA1 GLN 39 HE22 0.79 -0.05 -0.02 -0.04 7.69 8.37 1p5xA1 LEU 40 H 0.13 0.48 -0.15 -0.55 8.37 8.28 1p5xA1 LEU 40 HA -0.03 0.01 0.35 -0.75 4.35 3.93 1p5xA1 LEU 40 HB2 0.09 0.14 0.16 -0.04 1.64 1.98 1p5xA1 LEU 40 HB3 0.09 -0.04 -0.03 -0.04 1.64 1.62 1p5xA1 LEU 40 HG 0.48 0.12 0.05 -0.04 1.64 2.24 1p5xA1 LEU 40 HD13 0.22 -0.02 -0.05 -0.04 0.93 1.03 1p5xA1 LEU 40 HD23 0.32 -0.02 -0.03 -0.04 0.89 1.13 1p5xA1 ASN 41 H -0.02 0.51 -0.26 -0.55 8.53 8.22 1p5xA1 ASN 41 HA -0.05 0.01 0.45 -0.75 4.76 4.41 1p5xA1 ASN 41 HB2 -0.06 0.12 0.11 -0.04 2.88 3.02 1p5xA1 ASN 41 HB3 -0.07 -0.04 -0.01 -0.04 2.79 2.63 1p5xA1 ASN 41 HD21 -0.03 -0.03 -0.05 -0.04 7.03 6.89 1p5xA1 ASN 41 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.60 1p5xA1 GLU 42 H -0.15 0.39 -0.29 -0.55 8.60 8.00 1p5xA1 GLU 42 HA -0.34 0.03 0.49 -0.75 4.29 3.71 1p5xA1 GLU 42 HB2 -0.26 0.05 0.13 -0.04 2.09 1.96 1p5xA1 GLU 42 HB3 -0.36 0.11 0.20 -0.04 1.99 1.90 1p5xA1 GLU 42 HG2 -1.95 -0.04 -0.19 -0.04 2.34 0.11 1p5xA1 GLU 42 HG3 -0.72 -0.04 0.08 -0.04 2.34 1.62 1p5xA1 TRP 43 H -0.21 0.50 -0.30 -0.55 7.97 7.41 1p5xA1 TRP 43 HA -0.10 0.13 0.88 -0.75 4.62 4.79 1p5xA1 TRP 43 HB2 -0.86 0.10 0.08 -0.04 3.23 2.51 1p5xA1 TRP 43 HB3 -0.09 -0.13 0.14 -0.04 3.23 3.11 1p5xA1 TRP 43 HD1 -0.62 0.24 0.00 -0.04 7.22 6.80 1p5xA1 TRP 43 HE1 0.06 0.02 -0.03 -0.04 10.20 10.22 1p5xA1 TRP 43 HE3 0.02 -0.07 -0.02 -0.04 7.59 7.48 1p5xA1 TRP 43 HZ2 0.05 0.05 -0.01 -0.04 7.44 7.49 1p5xA1 TRP 43 HZ3 0.03 -0.02 -0.00 -0.04 7.13 7.10 1p5xA1 TRP 43 HH2 0.03 0.02 0.01 -0.04 7.19 7.22 1p5xA1 ARG 44 H -0.08 0.40 -0.48 -0.55 8.46 7.75 1p5xA1 ARG 44 HA 0.04 0.10 0.42 -0.75 4.34 4.14 1p5xA1 ARG 44 HB2 -0.03 0.09 0.17 -0.04 1.90 2.09 1p5xA1 ARG 44 HB3 -0.05 0.04 0.10 -0.04 1.80 1.84 1p5xA1 ARG 44 HG2 0.01 -0.05 -0.23 -0.04 1.67 1.36 1p5xA1 ARG 44 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 1p5xA1 ARG 44 HD2 -0.04 0.04 0.01 -0.04 3.22 3.18 1p5xA1 ARG 44 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1p5xA1 THR 45 H 0.01 0.18 -0.23 -0.55 8.28 7.69 1p5xA1 THR 45 HA 0.06 0.08 0.36 -0.75 4.39 4.14 1p5xA1 THR 45 HB 0.07 -0.03 0.06 -0.04 4.32 4.38 1p5xA1 THR 45 HG23 0.07 0.01 -0.12 -0.04 1.22 1.13 1p5xA1 GLU 46 H 0.20 0.15 -0.20 -0.55 8.60 8.20 1p5xA1 GLU 46 HA 0.21 0.03 0.40 -0.75 4.29 4.18 1p5xA1 GLU 46 HB2 0.31 0.13 0.08 -0.04 2.09 2.57 1p5xA1 GLU 46 HB3 0.24 0.05 0.00 -0.04 1.99 2.24 1p5xA1 GLU 46 HG2 0.21 -0.07 0.12 -0.04 2.34 2.56 1p5xA1 GLU 46 HG3 0.15 -0.00 0.04 -0.04 2.34 2.49 1p5xA1 LEU 47 H 0.17 0.49 -0.21 -0.55 8.37 8.27 1p5xA1 LEU 47 HA 0.08 0.25 0.45 -0.75 4.35 4.38 1p5xA1 LEU 47 HB2 0.16 0.04 0.08 -0.04 1.64 1.88 1p5xA1 LEU 47 HB3 0.09 0.07 0.18 -0.04 1.64 1.94 1p5xA1 LEU 47 HG 0.05 -0.04 -0.17 -0.04 1.64 1.43 1p5xA1 LEU 47 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.93 1p5xA1 LEU 47 HD23 0.07 0.00 -0.05 -0.04 0.89 0.86 1p5xA1 GLU 48 H 0.12 0.77 -0.03 -0.55 8.60 8.92 1p5xA1 GLU 48 HA 0.08 -0.00 0.46 -0.75 4.29 4.07 1p5xA1 GLU 48 HB2 0.26 0.03 0.11 -0.04 2.09 2.46 1p5xA1 GLU 48 HB3 0.13 0.21 0.10 -0.04 1.99 2.39 1p5xA1 GLU 48 HG2 0.10 -0.07 0.03 -0.04 2.34 2.36 1p5xA1 GLU 48 HG3 0.11 0.27 0.12 -0.04 2.34 2.79 1p5xA1 ASN 49 H 0.16 0.49 -0.24 -0.55 8.53 8.40 1p5xA1 ASN 49 HA 0.13 -0.02 0.41 -0.75 4.76 4.53 1p5xA1 ASN 49 HB2 0.29 0.14 0.20 -0.04 2.88 3.47 1p5xA1 ASN 49 HB3 0.35 -0.06 -0.02 -0.04 2.79 3.02 1p5xA1 ASN 49 HD21 0.11 -0.05 -0.07 -0.04 7.03 6.98 1p5xA1 ASN 49 HD22 0.12 -0.03 -0.04 -0.04 7.74 7.74 1p5xA1 GLY 50 H -0.00 0.52 -0.16 -0.55 8.43 8.24 1p5xA1 GLY 50 HA2 -0.95 -0.04 0.41 -0.51 4.01 2.92 1p5xA1 GLY 50 HA3 -0.64 0.23 0.39 -0.51 4.01 3.47 1p5xA1 ILE 51 H -0.06 0.46 -0.15 -0.55 8.25 7.96 1p5xA1 ILE 51 HA -0.06 0.13 0.30 -0.75 4.18 3.80 1p5xA1 ILE 51 HB 0.07 0.10 0.11 -0.04 1.89 2.13 1p5xA1 ILE 51 HG12 0.01 0.07 0.03 -0.04 1.49 1.56 1p5xA1 ILE 51 HG13 -0.02 0.16 0.11 -0.04 1.21 1.43 1p5xA1 ILE 51 HG23 0.12 -0.03 -0.20 -0.04 0.93 0.79 1p5xA1 ILE 51 HD13 0.05 -0.03 -0.10 -0.04 0.88 0.76 1p5xA1 TYR 52 H 0.13 0.45 -0.32 -0.55 8.29 8.00 1p5xA1 TYR 52 HA 0.12 0.08 0.49 -0.75 4.56 4.49 1p5xA1 TYR 52 HB2 -0.02 0.04 0.07 -0.04 3.06 3.11 1p5xA1 TYR 52 HB3 -0.01 0.07 0.16 -0.04 2.98 3.15 1p5xA1 TYR 52 HD2 0.02 0.04 -0.20 -0.04 7.15 6.97 1p5xA1 TYR 52 HE2 -0.23 0.08 -0.13 -0.04 6.85 6.52 1p5xA1 ALA 53 H 0.06 0.74 0.04 -0.55 8.40 8.69 1p5xA1 ALA 53 HA 0.00 -0.03 0.31 -0.75 4.34 3.86 1p5xA1 ALA 53 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1p5xA1 ALA 54 H -0.36 0.38 -0.53 -0.55 8.40 7.34 1p5xA1 ALA 54 HA -0.19 -0.07 0.31 -0.75 4.34 3.64 1p5xA1 ALA 54 HB3 -1.11 0.05 0.02 -0.04 1.41 0.33 1p5xA1 ASN 55 H -0.20 0.47 -0.27 -0.55 8.53 7.98 1p5xA1 ASN 55 HA 0.02 0.12 0.73 -0.75 4.76 4.88 1p5xA1 ASN 55 HB2 -0.15 0.14 0.07 -0.04 2.88 2.91 1p5xA1 ASN 55 HB3 -0.31 -0.06 0.12 -0.04 2.79 2.49 1p5xA1 ASN 55 HD21 0.37 0.20 -0.01 -0.04 7.03 7.55 1p5xA1 ASN 55 HD22 0.22 -0.13 -0.01 -0.04 7.74 7.77 1p5xA1 TYR 56 H -0.19 0.39 -0.25 -0.55 8.29 7.69 1p5xA1 TYR 56 HA -0.22 0.20 0.99 -0.75 4.56 4.78 1p5xA1 TYR 56 HB2 -0.33 0.01 -0.05 -0.04 3.06 2.66 1p5xA1 TYR 56 HB3 -0.13 -0.06 0.08 -0.04 2.98 2.83 1p5xA1 TYR 56 HD2 -0.47 0.10 -0.05 -0.04 7.15 6.69 1p5xA1 TYR 56 HE2 -0.06 0.08 -0.01 -0.04 6.85 6.82 1p5xA1 GLU 57 H -0.41 0.39 0.11 -0.55 8.60 8.14 1p5xA1 GLU 57 HA -0.72 0.12 0.69 -0.75 4.29 3.62 1p5xA1 GLU 57 HB2 -0.09 -0.01 0.12 -0.04 2.09 2.07 1p5xA1 GLU 57 HB3 -0.08 0.09 -0.16 -0.04 1.99 1.80 1p5xA1 GLU 57 HG2 0.11 0.10 0.03 -0.04 2.34 2.54 1p5xA1 GLU 57 HG3 0.19 0.03 -0.18 -0.04 2.34 2.34 1p5xA1 ASN 58 H -0.11 0.19 0.14 -0.55 8.53 8.20 1p5xA1 ASN 58 HA 0.03 -0.12 0.46 -0.75 4.76 4.37 1p5xA1 ASN 58 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 1p5xA1 ASN 58 HB3 -0.02 0.09 0.05 -0.04 2.79 2.87 1p5xA1 ASN 58 HD21 0.09 0.01 0.03 -0.04 7.03 7.11 1p5xA1 ASN 58 HD22 0.07 0.09 0.03 -0.04 7.74 7.88 1p5xA1 PRO 59 HA -0.03 -0.03 0.39 -0.51 4.44 4.26 1p5xA1 PRO 59 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 1p5xA1 PRO 59 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 1p5xA1 PRO 59 HG2 -0.09 0.07 -0.04 -0.04 2.03 1.93 1p5xA1 PRO 59 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1p5xA1 PRO 59 HD2 -1.04 0.15 0.34 -0.04 3.68 3.08 1p5xA1 PRO 59 HD3 -0.23 0.11 0.12 -0.04 3.65 3.61 1p5xA1 TYR 60 H -0.76 0.26 -0.18 -0.55 8.29 7.06 1p5xA1 TYR 60 HA 0.24 0.01 0.33 -0.75 4.56 4.39 1p5xA1 TYR 60 HB2 -0.01 0.24 0.10 -0.04 3.06 3.35 1p5xA1 TYR 60 HB3 0.07 -0.02 0.10 -0.04 2.98 3.08 1p5xA1 TYR 60 HD2 0.04 0.07 -0.12 -0.04 7.15 7.11 1p5xA1 TYR 60 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.85 1p5xA1 TYR 61 H 0.27 0.26 -0.20 -0.55 8.29 8.06 1p5xA1 TYR 61 HA -0.17 0.29 0.94 -0.75 4.56 4.87 1p5xA1 TYR 61 HB2 -1.44 0.02 0.05 -0.04 3.06 1.65 1p5xA1 TYR 61 HB3 -0.36 0.22 -0.14 -0.04 2.98 2.67 1p5xA1 TYR 61 HD2 -0.30 0.11 -0.37 -0.04 7.15 6.55 1p5xA1 TYR 61 HE2 -0.05 0.03 -0.15 -0.04 6.85 6.64 1p5xA1 ASP 62 H 0.16 0.50 -0.40 -0.55 8.40 8.11 1p5xA1 ASP 62 HA 0.03 0.11 0.32 -0.75 4.63 4.34 1p5xA1 ASP 62 HB2 0.00 -0.21 -0.00 -0.04 2.71 2.46 1p5xA1 ASP 62 HB3 0.01 0.09 0.12 -0.04 2.70 2.88 1p5xA1 ASN 63 H -0.03 0.05 -0.13 -0.55 8.53 7.88 1p5xA1 ASN 63 HA -0.16 0.02 0.24 -0.75 4.76 4.11 1p5xA1 ASN 63 HB2 -0.09 0.16 -0.10 -0.04 2.88 2.81 1p5xA1 ASN 63 HB3 -0.08 0.05 0.18 -0.04 2.79 2.90 1p5xA1 ASN 63 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 1p5xA1 ASN 63 HD22 -0.03 0.05 -0.11 -0.04 7.74 7.62 1p5xA1 SER 64 H -1.46 0.04 -0.45 -0.55 8.46 6.04 1p5xA1 SER 64 HA -1.07 0.04 0.22 -0.75 4.49 2.92 1p5xA1 SER 64 HB2 -0.22 0.27 -0.03 -0.04 3.95 3.93 1p5xA1 SER 64 HB3 -0.10 -0.01 0.18 -0.04 3.93 3.96 1p5xA1 THR 65 H -0.23 0.43 -0.28 -0.55 8.28 7.65 1p5xA1 THR 65 HA 0.12 0.18 0.78 -0.75 4.39 4.72 1p5xA1 THR 65 HB 0.02 -0.06 0.08 -0.04 4.32 4.31 1p5xA1 THR 65 HG23 -0.05 0.04 -0.04 -0.04 1.22 1.13 1p5xA1 PHE 66 H -0.24 0.50 -0.04 -0.55 8.34 8.00 1p5xA1 PHE 66 HA 0.02 0.03 0.20 -0.75 4.62 4.12 1p5xA1 PHE 66 HB2 0.13 0.16 -0.18 -0.04 3.15 3.22 1p5xA1 PHE 66 HB3 -0.01 -0.03 0.14 -0.04 3.06 3.12 1p5xA1 PHE 66 HD2 -0.43 0.03 -0.36 -0.04 7.28 6.48 1p5xA1 PHE 66 HE2 -0.15 0.03 0.00 -0.04 7.38 7.22 1p5xA1 PHE 66 HZ -0.09 0.11 0.03 -0.04 7.32 7.33 1p5xA1 ALA 67 H 0.16 0.08 -0.44 -0.55 8.40 7.65 1p5xA1 ALA 67 HA 0.26 0.05 0.34 -0.75 4.34 4.24 1p5xA1 ALA 67 HB3 -0.03 0.00 0.03 -0.04 1.41 1.38 1p5xA1 SER 68 H 0.37 0.04 -0.30 -0.55 8.46 8.02 1p5xA1 SER 68 HA 0.26 0.25 0.32 -0.75 4.49 4.56 1p5xA1 SER 68 HB2 0.07 -0.04 -0.09 -0.04 3.95 3.85 1p5xA1 SER 68 HB3 0.18 -0.07 -0.06 -0.04 3.93 3.94 1p5xA1 HIS 69 H 0.82 0.42 -0.54 -0.55 8.41 8.56 1p5xA1 HIS 69 HA 0.52 0.10 0.63 -0.75 4.63 5.12 1p5xA1 HIS 69 HB2 0.49 0.14 0.06 -0.04 3.26 3.91 1p5xA1 HIS 69 HB3 0.31 0.01 0.13 -0.04 3.20 3.60 1p5xA1 HIS 69 HD2 0.43 0.04 -0.06 -0.04 6.97 7.34 1p5xA1 HIS 69 HE1 0.14 0.41 -0.01 -0.04 7.75 8.24 1p5xA1 PHE 70 H 0.63 0.29 -0.27 -0.55 8.34 8.45 1p5xA1 PHE 70 HA 0.32 0.31 0.98 -0.75 4.62 5.49 1p5xA1 PHE 70 HB2 0.28 -0.04 0.15 -0.04 3.15 3.50 1p5xA1 PHE 70 HB3 0.17 -0.00 0.10 -0.04 3.06 3.28 1p5xA1 PHE 70 HD2 0.16 0.03 0.00 -0.04 7.28 7.44 1p5xA1 PHE 70 HE2 -0.12 0.08 -0.21 -0.04 7.38 7.09 1p5xA1 PHE 70 HZ -0.56 -0.10 -0.09 -0.04 7.32 6.53 1p5xA1 TYR 71 H 0.32 0.67 0.16 -0.55 8.29 8.89 1p5xA1 TYR 71 HA 0.16 0.06 0.35 -0.75 4.56 4.38 1p5xA1 TYR 71 HB2 0.15 -0.18 -0.10 -0.04 3.06 2.89 1p5xA1 TYR 71 HB3 0.13 0.10 -0.08 -0.04 2.98 3.09 1p5xA1 TYR 71 HD2 0.09 0.04 -0.15 -0.04 7.15 7.08 1p5xA1 TYR 71 HE2 0.09 0.06 -0.06 -0.04 6.85 6.90 1p5xA1 ASP 72 H -0.21 0.60 0.15 -0.55 8.40 8.39 1p5xA1 ASP 72 HA -0.15 0.51 0.82 -0.75 4.63 5.06 1p5xA1 ASP 72 HB2 -0.07 0.07 -0.05 -0.04 2.71 2.61 1p5xA1 ASP 72 HB3 -0.15 -0.21 0.19 -0.04 2.70 2.49 1p5xA1 PRO 73 HA -0.26 0.02 0.39 -0.51 4.44 4.09 1p5xA1 PRO 73 HB2 -0.24 0.03 -0.01 -0.04 2.28 2.02 1p5xA1 PRO 73 HB3 -0.23 0.05 0.06 -0.04 2.02 1.86 1p5xA1 PRO 73 HG2 -0.10 -0.02 0.06 -0.04 2.03 1.92 1p5xA1 PRO 73 HG3 -0.09 0.14 -0.22 -0.04 2.03 1.82 1p5xA1 PRO 73 HD2 -0.13 0.30 0.38 -0.04 3.68 4.19 1p5xA1 PRO 73 HD3 -0.09 0.27 0.26 -0.04 3.65 4.05 1p5xA1 ASP 74 H -0.11 0.14 -0.25 -0.55 8.40 7.63 1p5xA1 ASP 74 HA -0.00 0.14 0.49 -0.75 4.63 4.50 1p5xA1 ASP 74 HB2 -0.06 -0.01 0.05 -0.04 2.71 2.64 1p5xA1 ASP 74 HB3 -0.03 0.02 0.01 -0.04 2.70 2.66 1p5xA1 ASN 75 H -0.11 0.09 -0.13 -0.55 8.53 7.83 1p5xA1 ASN 75 HA -0.03 0.27 0.95 -0.75 4.76 5.20 1p5xA1 ASN 75 HB2 -0.05 0.00 0.08 -0.04 2.88 2.88 1p5xA1 ASN 75 HB3 -0.04 0.03 -0.06 -0.04 2.79 2.67 1p5xA1 ASN 75 HD21 -0.06 0.05 -0.07 -0.04 7.03 6.91 1p5xA1 ASN 75 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.60 1p5xA1 GLY 76 H -0.18 0.38 0.04 -0.55 8.43 8.13 1p5xA1 GLY 76 HA2 -0.22 -0.01 0.25 -0.51 4.01 3.53 1p5xA1 GLY 76 HA3 0.08 0.04 0.39 -0.51 4.01 4.02 1p5xA1 LYS 77 H -0.13 0.09 -0.08 -0.55 8.42 7.75 1p5xA1 LYS 77 HA 0.04 0.20 0.95 -0.75 4.32 4.76 1p5xA1 LYS 77 HB2 -0.06 -0.03 -0.08 -0.04 1.87 1.66 1p5xA1 LYS 77 HB3 -0.06 0.07 0.02 -0.04 1.79 1.78 1p5xA1 LYS 77 HG2 -0.04 0.02 -0.14 -0.04 1.46 1.26 1p5xA1 LYS 77 HG3 -0.04 0.17 -0.40 -0.04 1.46 1.16 1p5xA1 LYS 77 HD2 -0.08 -0.02 -0.07 -0.04 1.69 1.48 1p5xA1 LYS 77 HD3 -0.13 -0.03 -0.05 -0.04 1.68 1.42 1p5xA1 LYS 77 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.81 1p5xA1 LYS 77 HE3 -0.05 0.09 -0.01 -0.04 2.99 2.97 1p5xA1 THR 78 H 0.03 0.17 0.03 -0.55 8.28 7.96 1p5xA1 THR 78 HA 0.19 0.10 0.52 -0.75 4.39 4.45 1p5xA1 THR 78 HB 0.21 0.08 0.03 -0.04 4.32 4.59 1p5xA1 THR 78 HG23 -0.01 -0.03 -0.19 -0.04 1.22 0.95 1p5xA1 TYR 79 H 0.14 0.17 0.09 -0.55 8.29 8.13 1p5xA1 TYR 79 HA -0.11 0.19 0.46 -0.75 4.56 4.35 1p5xA1 TYR 79 HB2 -0.22 0.06 0.12 -0.04 3.06 2.99 1p5xA1 TYR 79 HB3 -0.34 -0.04 0.06 -0.04 2.98 2.61 1p5xA1 TYR 79 HD2 -0.46 -0.00 -0.02 -0.04 7.15 6.63 1p5xA1 TYR 79 HE2 -0.22 0.07 -0.12 -0.04 6.85 6.53 1p5xA1 ILE 80 H -0.37 0.06 -0.28 -0.55 8.25 7.10 1p5xA1 ILE 80 HA -0.28 0.24 0.88 -0.75 4.18 4.27 1p5xA1 ILE 80 HB -0.33 -0.10 0.05 -0.04 1.89 1.47 1p5xA1 ILE 80 HG12 -0.56 0.09 -0.08 -0.04 1.49 0.90 1p5xA1 ILE 80 HG13 -1.71 -0.12 -0.20 -0.04 1.21 -0.85 1p5xA1 ILE 80 HG23 -0.14 0.06 -0.10 -0.04 0.93 0.71 1p5xA1 ILE 80 HD13 -0.34 -0.01 -0.02 -0.04 0.88 0.47 1p5xA1 PRO 81 HA -0.36 0.01 0.39 -0.51 4.44 3.97 1p5xA1 PRO 81 HB2 -0.12 0.01 0.05 -0.04 2.28 2.18 1p5xA1 PRO 81 HB3 -0.55 0.03 0.07 -0.04 2.02 1.53 1p5xA1 PRO 81 HG2 -0.10 0.03 0.07 -0.04 2.03 2.00 1p5xA1 PRO 81 HG3 -0.17 0.07 0.05 -0.04 2.03 1.94 1p5xA1 PRO 81 HD2 -0.10 0.07 0.18 -0.04 3.68 3.79 1p5xA1 PRO 81 HD3 -0.13 0.27 0.22 -0.04 3.65 3.97 1p5xA1 PHE 82 H -0.47 0.12 0.17 -0.55 8.34 7.61 1p5xA1 PHE 82 HA -0.01 0.01 0.35 -0.75 4.62 4.22 1p5xA1 PHE 82 HB2 -0.03 0.19 -0.05 -0.04 3.15 3.22 1p5xA1 PHE 82 HB3 -0.02 -0.03 0.14 -0.04 3.06 3.11 1p5xA1 PHE 82 HD2 -0.02 0.06 -0.11 -0.04 7.28 7.17 1p5xA1 PHE 82 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1p5xA1 PHE 82 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 1p5xA1 ALA 83 H -0.03 0.39 -0.45 -0.55 8.40 7.77 1p5xA1 ALA 83 HA 0.04 0.08 0.61 -0.75 4.34 4.31 1p5xA1 ALA 83 HB3 -0.05 -0.02 0.00 -0.04 1.41 1.31 1p5xA1 LYS 84 H 0.05 0.05 0.10 -0.55 8.42 8.07 1p5xA1 LYS 84 HA 0.06 0.08 0.50 -0.75 4.32 4.20 1p5xA1 LYS 84 HB2 0.06 -0.06 0.08 -0.04 1.87 1.91 1p5xA1 LYS 84 HB3 0.03 0.04 -0.00 -0.04 1.79 1.82 1p5xA1 LYS 84 HG2 0.03 0.01 0.04 -0.04 1.46 1.51 1p5xA1 LYS 84 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1p5xA1 LYS 84 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1p5xA1 LYS 84 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 1p5xA1 LYS 84 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1p5xA1 LYS 84 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1p5xA1 GLN 85 H 0.08 0.05 0.18 -0.55 8.47 8.24 1p5xA1 GLN 85 HA 0.21 0.41 0.99 -0.75 4.36 5.21 1p5xA1 GLN 85 HB2 0.40 -0.09 0.09 -0.04 2.15 2.51 1p5xA1 GLN 85 HB3 0.23 0.03 -0.09 -0.04 2.02 2.15 1p5xA1 GLN 85 HG2 0.22 0.28 0.01 -0.04 2.40 2.87 1p5xA1 GLN 85 HG3 0.13 -0.03 0.13 -0.04 2.39 2.58 1p5xA1 GLN 85 HE21 0.10 -0.09 0.02 -0.04 6.97 6.96 1p5xA1 GLN 85 HE22 0.17 0.26 0.08 -0.04 7.69 8.16 1p5xA1 ALA 86 H 0.29 0.70 0.11 -0.55 8.40 8.95 1p5xA1 ALA 86 HA 0.02 0.17 0.45 -0.75 4.34 4.23 1p5xA1 ALA 86 HB3 0.27 0.01 -0.19 -0.04 1.41 1.46 1p5xA1 LYS 87 H -0.18 0.12 -0.26 -0.55 8.42 7.55 1p5xA1 LYS 87 HA -0.18 0.12 0.39 -0.75 4.32 3.90 1p5xA1 LYS 87 HB2 -1.24 0.07 -0.02 -0.04 1.87 0.64 1p5xA1 LYS 87 HB3 -0.36 -0.03 0.05 -0.04 1.79 1.41 1p5xA1 LYS 87 HG2 -0.12 -0.04 -0.22 -0.04 1.46 1.04 1p5xA1 LYS 87 HG3 -0.15 -0.01 0.05 -0.04 1.46 1.32 1p5xA1 LYS 87 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 1p5xA1 LYS 87 HD3 -0.26 0.02 -0.04 -0.04 1.68 1.37 1p5xA1 LYS 87 HE2 0.13 0.06 -0.04 -0.04 2.99 3.10 1p5xA1 LYS 87 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1p5xA1 GLU 88 H -0.06 0.15 -0.07 -0.55 8.60 8.07 1p5xA1 GLU 88 HA -0.05 0.05 0.43 -0.75 4.29 3.97 1p5xA1 GLU 88 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 1p5xA1 GLU 88 HB3 -0.01 0.02 0.10 -0.04 1.99 2.07 1p5xA1 GLU 88 HG2 -0.01 0.09 0.14 -0.04 2.34 2.52 1p5xA1 GLU 88 HG3 -0.04 0.05 -0.14 -0.04 2.34 2.16 1p5xA1 THR 89 H -0.11 0.42 -0.25 -0.55 8.28 7.79 1p5xA1 THR 89 HA -0.22 0.04 0.46 -0.75 4.39 3.91 1p5xA1 THR 89 HB -0.47 0.13 0.06 -0.04 4.32 3.99 1p5xA1 THR 89 HG23 -0.46 -0.01 -0.12 -0.04 1.22 0.59 1p5xA1 GLY 90 H -0.14 0.68 -0.09 -0.55 8.43 8.33 1p5xA1 GLY 90 HA2 0.18 0.04 0.45 -0.51 4.01 4.17 1p5xA1 GLY 90 HA3 0.13 0.14 0.32 -0.51 4.01 4.09 1p5xA1 ALA 91 H -0.01 0.46 -0.32 -0.55 8.40 7.98 1p5xA1 ALA 91 HA 0.10 0.01 0.42 -0.75 4.34 4.11 1p5xA1 ALA 91 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1p5xA1 LYS 92 H -0.11 0.41 -0.30 -0.55 8.42 7.86 1p5xA1 LYS 92 HA -0.12 0.01 0.42 -0.75 4.32 3.88 1p5xA1 LYS 92 HB2 -0.23 0.06 0.16 -0.04 1.87 1.83 1p5xA1 LYS 92 HB3 -0.49 0.20 0.22 -0.04 1.79 1.68 1p5xA1 LYS 92 HG2 -0.71 -0.03 -0.29 -0.04 1.46 0.39 1p5xA1 LYS 92 HG3 -0.27 -0.04 0.02 -0.04 1.46 1.13 1p5xA1 LYS 92 HD2 -0.23 -0.01 -0.00 -0.04 1.69 1.40 1p5xA1 LYS 92 HD3 -0.58 0.02 -0.01 -0.04 1.68 1.07 1p5xA1 LYS 92 HE2 -0.28 -0.01 -0.05 -0.04 2.99 2.61 1p5xA1 LYS 92 HE3 -0.16 -0.01 -0.02 -0.04 2.99 2.76 1p5xA1 TYR 93 H -0.13 0.46 -0.18 -0.55 8.29 7.89 1p5xA1 TYR 93 HA -0.15 0.00 0.55 -0.75 4.56 4.21 1p5xA1 TYR 93 HB2 0.08 0.10 0.07 -0.04 3.06 3.26 1p5xA1 TYR 93 HB3 0.03 0.14 0.13 -0.04 2.98 3.24 1p5xA1 TYR 93 HD2 -0.15 0.02 -0.04 -0.04 7.15 6.94 1p5xA1 TYR 93 HE2 0.12 -0.01 -0.05 -0.04 6.85 6.87 1p5xA1 PHE 94 H 0.27 0.35 -0.31 -0.55 8.34 8.09 1p5xA1 PHE 94 HA 0.03 0.04 0.47 -0.75 4.62 4.40 1p5xA1 PHE 94 HB2 0.14 0.10 0.15 -0.04 3.15 3.50 1p5xA1 PHE 94 HB3 0.09 0.10 0.21 -0.04 3.06 3.42 1p5xA1 PHE 94 HD2 -0.14 0.01 -0.13 -0.04 7.28 6.98 1p5xA1 PHE 94 HE2 -0.40 0.08 -0.01 -0.04 7.38 7.00 1p5xA1 PHE 94 HZ -0.16 0.03 -0.19 -0.04 7.32 6.97 1p5xA1 LYS 95 H 0.22 0.51 -0.12 -0.55 8.42 8.47 1p5xA1 LYS 95 HA 0.16 0.05 0.46 -0.75 4.32 4.24 1p5xA1 LYS 95 HB2 0.05 0.13 0.16 -0.04 1.87 2.16 1p5xA1 LYS 95 HB3 0.08 -0.04 0.04 -0.04 1.79 1.83 1p5xA1 LYS 95 HG2 0.31 -0.02 0.04 -0.04 1.46 1.75 1p5xA1 LYS 95 HG3 0.23 0.15 0.12 -0.04 1.46 1.92 1p5xA1 LYS 95 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 1p5xA1 LYS 95 HD3 0.08 -0.01 0.01 -0.04 1.68 1.73 1p5xA1 LYS 95 HE2 0.06 -0.05 0.02 -0.04 2.99 2.97 1p5xA1 LYS 95 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1p5xA1 LEU 96 H -0.06 0.51 -0.05 -0.55 8.37 8.23 1p5xA1 LEU 96 HA -0.10 0.02 0.44 -0.75 4.35 3.95 1p5xA1 LEU 96 HB2 -0.30 0.03 0.17 -0.04 1.64 1.50 1p5xA1 LEU 96 HB3 -0.58 -0.04 -0.02 -0.04 1.64 0.96 1p5xA1 LEU 96 HG -0.19 0.09 0.07 -0.04 1.64 1.56 1p5xA1 LEU 96 HD13 -0.38 -0.02 -0.05 -0.04 0.93 0.44 1p5xA1 LEU 96 HD23 -0.12 -0.01 0.02 -0.04 0.89 0.74 1p5xA1 ALA 97 H -0.01 0.51 -0.40 -0.55 8.40 7.95 1p5xA1 ALA 97 HA 0.14 -0.02 0.45 -0.75 4.34 4.15 1p5xA1 ALA 97 HB3 -0.12 0.05 0.05 -0.04 1.41 1.35 1p5xA1 GLY 98 H -0.29 0.44 -0.15 -0.55 8.43 7.89 1p5xA1 GLY 98 HA2 -1.01 0.01 0.41 -0.51 4.01 2.91 1p5xA1 GLY 98 HA3 -2.63 0.09 0.32 -0.51 4.01 1.29 1p5xA1 GLU 99 H -0.27 0.55 -0.13 -0.55 8.60 8.20 1p5xA1 GLU 99 HA -0.08 0.04 0.43 -0.75 4.29 3.92 1p5xA1 GLU 99 HB2 -0.05 0.07 0.12 -0.04 2.09 2.19 1p5xA1 GLU 99 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 1p5xA1 GLU 99 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.28 1p5xA1 GLU 99 HG3 -0.09 0.46 0.14 -0.04 2.34 2.81 1p5xA1 SER 100 H -0.02 0.49 -0.22 -0.55 8.46 8.16 1p5xA1 SER 100 HA 0.00 0.01 0.42 -0.75 4.49 4.18 1p5xA1 SER 100 HB2 0.07 0.14 0.10 -0.04 3.95 4.23 1p5xA1 SER 100 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 1p5xA1 TYR 101 H 0.03 0.55 -0.17 -0.55 8.29 8.15 1p5xA1 TYR 101 HA -0.09 -0.08 0.27 -0.75 4.56 3.90 1p5xA1 TYR 101 HB2 -0.10 0.02 0.08 -0.04 3.06 3.02 1p5xA1 TYR 101 HB3 -0.39 0.18 0.16 -0.04 2.98 2.88 1p5xA1 TYR 101 HD2 -0.16 0.06 -0.12 -0.04 7.15 6.89 1p5xA1 TYR 101 HE2 0.22 -0.00 -0.10 -0.04 6.85 6.93 1p5xA1 LYS 102 H -0.04 0.58 -0.13 -0.55 8.42 8.28 1p5xA1 LYS 102 HA -0.10 0.08 0.48 -0.75 4.32 4.02 1p5xA1 LYS 102 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 1p5xA1 LYS 102 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.77 1p5xA1 LYS 102 HG2 0.06 0.08 0.13 -0.04 1.46 1.69 1p5xA1 LYS 102 HG3 0.05 0.21 0.13 -0.04 1.46 1.81 1p5xA1 LYS 102 HD2 0.21 -0.00 0.04 -0.04 1.69 1.90 1p5xA1 LYS 102 HD3 0.08 -0.05 0.01 -0.04 1.68 1.68 1p5xA1 LYS 102 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1p5xA1 LYS 102 HE3 0.02 0.01 0.06 -0.04 2.99 3.04 1p5xA1 ASN 103 H -0.06 0.32 -0.44 -0.55 8.53 7.81 1p5xA1 ASN 103 HA -0.04 0.13 0.72 -0.75 4.76 4.81 1p5xA1 ASN 103 HB2 -0.03 0.01 0.16 -0.04 2.88 2.98 1p5xA1 ASN 103 HB3 -0.02 -0.08 0.20 -0.04 2.79 2.84 1p5xA1 ASN 103 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.89 1p5xA1 ASN 103 HD22 -0.01 -0.07 -0.06 -0.04 7.74 7.56 1p5xA1 LYS 104 H -0.14 0.44 -0.60 -0.55 8.42 7.56 1p5xA1 LYS 104 HA -0.17 0.10 0.29 -0.75 4.32 3.78 1p5xA1 LYS 104 HB2 -0.05 0.16 -0.29 -0.04 1.87 1.65 1p5xA1 LYS 104 HB3 -0.05 -0.12 0.23 -0.04 1.79 1.81 1p5xA1 LYS 104 HG2 -0.05 -0.05 -0.00 -0.04 1.46 1.32 1p5xA1 LYS 104 HG3 -0.10 -0.03 0.06 -0.04 1.46 1.35 1p5xA1 LYS 104 HD2 -0.14 0.16 -0.13 -0.04 1.69 1.54 1p5xA1 LYS 104 HD3 -0.07 -0.00 -0.16 -0.04 1.68 1.41 1p5xA1 LYS 104 HE2 -0.05 -0.08 0.00 -0.04 2.99 2.82 1p5xA1 LYS 104 HE3 -0.11 -0.03 0.02 -0.04 2.99 2.83 1p5xA1 ASP 105 H -0.07 0.52 -0.36 -0.55 8.40 7.95 1p5xA1 ASP 105 HA -0.09 0.12 0.73 -0.75 4.63 4.63 1p5xA1 ASP 105 HB2 -0.03 0.15 0.06 -0.04 2.71 2.85 1p5xA1 ASP 105 HB3 -0.03 -0.05 0.19 -0.04 2.70 2.77 1p5xA1 MET 106 H -0.28 0.42 -0.03 -0.55 8.47 8.03 1p5xA1 MET 106 HA -0.21 0.09 0.30 -0.75 4.52 3.95 1p5xA1 MET 106 HB2 -1.69 -0.01 0.07 -0.04 2.15 0.48 1p5xA1 MET 106 HB3 -2.08 0.01 -0.01 -0.04 2.03 -0.10 1p5xA1 MET 106 HG2 -0.21 0.16 0.00 -0.04 2.63 2.54 1p5xA1 MET 106 HG3 -0.06 0.03 0.01 -0.04 2.56 2.50 1p5xA1 MET 106 HE3 -0.28 0.03 -0.21 -0.04 2.10 1.61 1p5xA1 LYS 107 H -0.35 0.14 -0.10 -0.55 8.42 7.56 1p5xA1 LYS 107 HA -0.02 0.07 0.43 -0.75 4.32 4.04 1p5xA1 LYS 107 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.82 1p5xA1 LYS 107 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.75 1p5xA1 LYS 107 HG2 0.27 0.00 0.04 -0.04 1.46 1.73 1p5xA1 LYS 107 HG3 0.06 0.01 0.06 -0.04 1.46 1.54 1p5xA1 LYS 107 HD2 0.06 0.02 0.01 -0.04 1.69 1.75 1p5xA1 LYS 107 HD3 0.07 0.00 -0.00 -0.04 1.68 1.71 1p5xA1 LYS 107 HE2 0.26 -0.02 0.01 -0.04 2.99 3.21 1p5xA1 LYS 107 HE3 0.21 0.03 0.02 -0.04 2.99 3.20 1p5xA1 GLN 108 H -0.09 0.11 -0.24 -0.55 8.47 7.71 1p5xA1 GLN 108 HA -0.15 0.06 0.42 -0.75 4.36 3.94 1p5xA1 GLN 108 HB2 -0.05 -0.03 0.08 -0.04 2.15 2.11 1p5xA1 GLN 108 HB3 -0.00 0.13 0.08 -0.04 2.02 2.18 1p5xA1 GLN 108 HG2 0.15 0.04 -0.03 -0.04 2.40 2.53 1p5xA1 GLN 108 HG3 0.01 -0.03 -0.06 -0.04 2.39 2.28 1p5xA1 GLN 108 HE21 0.07 0.00 -0.01 -0.04 6.97 7.00 1p5xA1 GLN 108 HE22 0.24 0.03 -0.01 -0.04 7.69 7.90 1p5xA1 ALA 109 H -0.05 0.49 -0.17 -0.55 8.40 8.12 1p5xA1 ALA 109 HA 0.04 0.05 0.44 -0.75 4.34 4.12 1p5xA1 ALA 109 HB3 -0.05 0.01 -0.02 -0.04 1.41 1.32 1p5xA1 PHE 110 H 0.03 0.59 -0.09 -0.55 8.34 8.32 1p5xA1 PHE 110 HA -0.24 0.05 0.50 -0.75 4.62 4.17 1p5xA1 PHE 110 HB2 0.03 0.09 0.09 -0.04 3.15 3.31 1p5xA1 PHE 110 HB3 0.04 -0.02 0.02 -0.04 3.06 3.06 1p5xA1 PHE 110 HD2 -0.24 0.13 0.04 -0.04 7.28 7.16 1p5xA1 PHE 110 HE2 0.13 -0.01 -0.08 -0.04 7.38 7.38 1p5xA1 PHE 110 HZ 0.54 0.00 -0.11 -0.04 7.32 7.71 1p5xA1 PHE 111 H 0.12 0.37 -0.38 -0.55 8.34 7.90 1p5xA1 PHE 111 HA -0.05 0.28 0.46 -0.75 4.62 4.56 1p5xA1 PHE 111 HB2 -0.11 0.02 0.14 -0.04 3.15 3.15 1p5xA1 PHE 111 HB3 -0.32 0.09 0.20 -0.04 3.06 2.99 1p5xA1 PHE 111 HD2 -0.46 0.04 -0.05 -0.04 7.28 6.77 1p5xA1 PHE 111 HE2 -0.09 0.01 -0.17 -0.04 7.38 7.09 1p5xA1 PHE 111 HZ -0.11 0.01 -0.08 -0.04 7.32 7.10 1p5xA1 TYR 112 H -0.01 0.60 -0.04 -0.55 8.29 8.28 1p5xA1 TYR 112 HA -0.30 -0.01 0.42 -0.75 4.56 3.91 1p5xA1 TYR 112 HB2 -0.02 0.15 0.13 -0.04 3.06 3.27 1p5xA1 TYR 112 HB3 0.06 0.06 0.06 -0.04 2.98 3.12 1p5xA1 TYR 112 HD2 -0.00 0.01 -0.10 -0.04 7.15 7.02 1p5xA1 TYR 112 HE2 0.24 -0.01 -0.04 -0.04 6.85 7.00 1p5xA1 LEU 113 H -0.23 0.41 -0.27 -0.55 8.37 7.73 1p5xA1 LEU 113 HA -0.39 0.04 0.42 -0.75 4.35 3.66 1p5xA1 LEU 113 HB2 -1.18 0.07 0.08 -0.04 1.64 0.57 1p5xA1 LEU 113 HB3 -0.50 0.06 0.12 -0.04 1.64 1.28 1p5xA1 LEU 113 HG -0.42 -0.02 -0.19 -0.04 1.64 0.97 1p5xA1 LEU 113 HD13 -1.24 -0.01 0.03 -0.04 0.93 -0.34 1p5xA1 LEU 113 HD23 -1.12 -0.00 -0.05 -0.04 0.89 -0.32 1p5xA1 GLY 114 H -0.19 0.52 -0.23 -0.55 8.43 7.98 1p5xA1 GLY 114 HA2 -0.09 -0.02 0.38 -0.51 4.01 3.78 1p5xA1 GLY 114 HA3 -0.16 0.19 0.40 -0.51 4.01 3.93 1p5xA1 LEU 115 H -0.37 0.39 -0.30 -0.55 8.37 7.55 1p5xA1 LEU 115 HA -0.36 0.16 0.33 -0.75 4.35 3.72 1p5xA1 LEU 115 HB2 -0.41 0.13 0.16 -0.04 1.64 1.49 1p5xA1 LEU 115 HB3 -0.48 -0.06 -0.04 -0.04 1.64 1.02 1p5xA1 LEU 115 HG -1.12 0.04 0.05 -0.04 1.64 0.57 1p5xA1 LEU 115 HD13 -0.90 -0.03 -0.04 -0.04 0.93 -0.08 1p5xA1 LEU 115 HD23 -0.99 0.02 -0.02 -0.04 0.89 -0.14 1p5xA1 SER 116 H 0.01 0.57 -0.14 -0.55 8.46 8.36 1p5xA1 SER 116 HA 0.36 -0.03 0.44 -0.75 4.49 4.51 1p5xA1 SER 116 HB2 0.22 -0.03 -0.13 -0.04 3.95 3.96 1p5xA1 SER 116 HB3 0.13 0.11 0.10 -0.04 3.93 4.22 1p5xA1 LEU 117 H 0.04 0.68 -0.21 -0.55 8.37 8.34 1p5xA1 LEU 117 HA 0.09 -0.03 0.37 -0.75 4.35 4.02 1p5xA1 LEU 117 HB2 0.01 0.15 0.09 -0.04 1.64 1.85 1p5xA1 LEU 117 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 1p5xA1 LEU 117 HG -0.02 0.22 0.01 -0.04 1.64 1.81 1p5xA1 LEU 117 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.78 1p5xA1 LEU 117 HD23 0.21 -0.03 -0.04 -0.04 0.89 0.99 1p5xA1 HIS 118 H 0.01 0.44 -0.35 -0.55 8.41 7.97 1p5xA1 HIS 118 HA -0.11 -0.01 0.44 -0.75 4.63 4.19 1p5xA1 HIS 118 HB2 -0.33 0.06 0.20 -0.04 3.26 3.16 1p5xA1 HIS 118 HB3 -0.53 0.13 0.22 -0.04 3.20 2.98 1p5xA1 HIS 118 HD2 -0.80 -0.03 -0.39 -0.04 6.97 5.70 1p5xA1 HIS 118 HE1 -0.23 -0.02 -0.03 -0.04 7.75 7.42 1p5xA1 TYR 119 H 0.02 0.47 -0.05 -0.55 8.29 8.17 1p5xA1 TYR 119 HA 0.09 0.05 0.43 -0.75 4.56 4.37 1p5xA1 TYR 119 HB2 0.08 0.08 0.17 -0.04 3.06 3.35 1p5xA1 TYR 119 HB3 0.06 -0.01 0.06 -0.04 2.98 3.05 1p5xA1 TYR 119 HD2 0.04 0.07 -0.04 -0.04 7.15 7.18 1p5xA1 TYR 119 HE2 -0.19 -0.07 -0.23 -0.04 6.85 6.31 1p5xA1 LEU 120 H 0.10 0.50 -0.20 -0.55 8.37 8.23 1p5xA1 LEU 120 HA 0.02 -0.04 0.34 -0.75 4.35 3.92 1p5xA1 LEU 120 HB2 -0.43 -0.05 0.03 -0.04 1.64 1.15 1p5xA1 LEU 120 HB3 -0.13 0.12 0.10 -0.04 1.64 1.69 1p5xA1 LEU 120 HG -0.06 0.05 -0.35 -0.04 1.64 1.25 1p5xA1 LEU 120 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 1p5xA1 LEU 120 HD23 -0.59 -0.01 -0.13 -0.04 0.89 0.11 1p5xA1 GLY 121 H 0.07 0.56 -0.26 -0.55 8.43 8.25 1p5xA1 GLY 121 HA2 0.14 -0.03 0.38 -0.51 4.01 3.98 1p5xA1 GLY 121 HA3 0.20 0.05 0.33 -0.51 4.01 4.08 1p5xA1 ASP 122 H 0.13 0.54 -0.07 -0.55 8.40 8.45 1p5xA1 ASP 122 HA -0.24 0.04 0.40 -0.75 4.63 4.08 1p5xA1 ASP 122 HB2 0.07 0.04 0.21 -0.04 2.71 2.98 1p5xA1 ASP 122 HB3 -0.10 0.14 0.07 -0.04 2.70 2.77 1p5xA1 VAL 123 H 0.11 0.42 -0.23 -0.55 8.24 7.99 1p5xA1 VAL 123 HA 0.10 0.04 0.32 -0.75 4.13 3.84 1p5xA1 VAL 123 HB 0.18 -0.07 0.07 -0.04 2.12 2.25 1p5xA1 VAL 123 HG13 0.19 0.00 -0.10 -0.04 0.97 1.03 1p5xA1 VAL 123 HG23 0.13 0.05 -0.05 -0.04 0.95 1.04 1p5xA1 ASN 124 H 0.18 0.49 -0.61 -0.55 8.53 8.04 1p5xA1 ASN 124 HA 0.17 0.06 0.55 -0.75 4.76 4.79 1p5xA1 ASN 124 HB2 0.39 0.32 0.14 -0.04 2.88 3.69 1p5xA1 ASN 124 HB3 0.32 -0.07 0.08 -0.04 2.79 3.08 1p5xA1 ASN 124 HD21 0.09 -0.15 -0.07 -0.04 7.03 6.86 1p5xA1 ASN 124 HD22 0.13 0.40 0.07 -0.04 7.74 8.30 1p5xA1 GLN 125 H -0.12 0.58 -0.31 -0.55 8.47 8.08 1p5xA1 GLN 125 HA -0.57 0.09 0.63 -0.75 4.36 3.76 1p5xA1 GLN 125 HB2 -1.38 0.16 0.20 -0.04 2.15 1.09 1p5xA1 GLN 125 HB3 -0.56 -0.17 0.24 -0.04 2.02 1.48 1p5xA1 GLN 125 HG2 -2.75 0.01 0.05 -0.04 2.40 -0.33 1p5xA1 GLN 125 HG3 -1.45 0.12 0.05 -0.04 2.39 1.06 1p5xA1 GLN 125 HE21 -0.44 -0.05 -0.01 -0.04 6.97 6.43 1p5xA1 GLN 125 HE22 -0.35 0.05 0.00 -0.04 7.69 7.36 1p5xA1 PRO 126 HA 0.04 0.08 0.12 -0.51 4.44 4.17 1p5xA1 PRO 126 HB2 -0.05 -0.06 -0.02 -0.04 2.28 2.12 1p5xA1 PRO 126 HB3 0.09 0.07 -0.10 -0.04 2.02 2.04 1p5xA1 PRO 126 HG2 0.01 0.04 -0.01 -0.04 2.03 2.02 1p5xA1 PRO 126 HG3 0.06 0.13 0.05 -0.04 2.03 2.22 1p5xA1 PRO 126 HD2 -0.13 0.00 0.17 -0.04 3.68 3.68 1p5xA1 PRO 126 HD3 0.05 0.40 0.36 -0.04 3.65 4.42 1p5xA1 MET 127 H -0.16 0.14 -0.29 -0.55 8.47 7.62 1p5xA1 MET 127 HA 0.16 0.05 0.42 -0.75 4.52 4.40 1p5xA1 MET 127 HB2 -0.31 0.01 0.02 -0.04 2.15 1.83 1p5xA1 MET 127 HB3 0.09 0.25 0.06 -0.04 2.03 2.39 1p5xA1 MET 127 HG2 -0.32 0.00 -0.03 -0.04 2.63 2.24 1p5xA1 MET 127 HG3 -0.40 -0.02 -0.01 -0.04 2.56 2.09 1p5xA1 MET 127 HE3 -1.00 0.02 -0.14 -0.04 2.10 0.93 1p5xA1 HIS 128 H 0.04 0.39 -0.15 -0.55 8.41 8.15 1p5xA1 HIS 128 HA -0.18 -0.03 0.53 -0.75 4.63 4.19 1p5xA1 HIS 128 HB2 -0.23 0.39 0.21 -0.04 3.26 3.60 1p5xA1 HIS 128 HB3 -0.25 -0.00 0.08 -0.04 3.20 2.98 1p5xA1 HIS 128 HD2 -0.36 -0.14 0.01 -0.04 6.97 6.44 1p5xA1 HIS 128 HE1 -0.16 -0.05 -0.02 -0.04 7.75 7.48 1p5xA1 ALA 129 H 0.05 0.34 -0.37 -0.55 8.40 7.87 1p5xA1 ALA 129 HA 0.09 0.30 0.79 -0.75 4.34 4.76 1p5xA1 ALA 129 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 1p5xA1 ALA 130 H 0.01 0.21 -0.46 -0.55 8.40 7.62 1p5xA1 ALA 130 HA -0.17 0.14 0.88 -0.75 4.34 4.43 1p5xA1 ALA 130 HB3 -0.68 -0.00 0.05 -0.04 1.41 0.74 1p5xA1 ASN 131 H 0.18 0.16 -0.24 -0.55 8.53 8.08 1p5xA1 ASN 131 HA 0.19 -0.02 0.23 -0.75 4.76 4.41 1p5xA1 ASN 131 HB2 0.00 0.19 -0.31 -0.04 2.88 2.72 1p5xA1 ASN 131 HB3 0.01 -0.05 0.15 -0.04 2.79 2.85 1p5xA1 ASN 131 HD21 0.03 0.17 -0.44 -0.04 7.03 6.74 1p5xA1 ASN 131 HD22 -0.01 0.01 -0.29 -0.04 7.74 7.41 1p5xA1 PHE 132 H 0.27 0.63 -0.06 -0.55 8.34 8.63 1p5xA1 PHE 132 HA -0.01 0.09 0.77 -0.75 4.62 4.72 1p5xA1 PHE 132 HB2 0.11 0.07 -0.05 -0.04 3.15 3.24 1p5xA1 PHE 132 HB3 0.12 -0.07 0.17 -0.04 3.06 3.24 1p5xA1 PHE 132 HD2 0.07 -0.04 -0.11 -0.04 7.28 7.16 1p5xA1 PHE 132 HE2 0.01 0.06 -0.18 -0.04 7.38 7.23 1p5xA1 PHE 132 HZ 0.02 0.04 -0.36 -0.04 7.32 6.98 1p5xA1 THR 133 H -0.44 0.15 0.02 -0.55 8.28 7.47 1p5xA1 THR 133 HA -0.19 0.28 0.68 -0.75 4.39 4.40 1p5xA1 THR 133 HB -0.63 0.00 0.13 -0.04 4.32 3.78 1p5xA1 THR 133 HG23 -1.51 0.07 -0.14 -0.04 1.22 -0.40 1p5xA1 ASN 134 H -0.43 0.27 0.12 -0.55 8.53 7.95 1p5xA1 ASN 134 HA -0.13 -0.03 0.49 -0.75 4.76 4.33 1p5xA1 ASN 134 HB2 -0.30 0.07 0.11 -0.04 2.88 2.72 1p5xA1 ASN 134 HB3 -0.19 0.11 0.03 -0.04 2.79 2.71 1p5xA1 ASN 134 HD21 -0.01 0.04 0.08 -0.04 7.03 7.11 1p5xA1 ASN 134 HD22 -0.07 0.10 0.03 -0.04 7.74 7.75 1p5xA1 LEU 135 H -0.31 -0.02 -0.47 -0.55 8.37 7.02 1p5xA1 LEU 135 HA -0.11 0.18 0.82 -0.75 4.35 4.48 1p5xA1 LEU 135 HB2 -0.18 -0.01 -0.02 -0.04 1.64 1.39 1p5xA1 LEU 135 HB3 -0.09 0.04 0.08 -0.04 1.64 1.62 1p5xA1 LEU 135 HG -0.14 -0.09 -0.12 -0.04 1.64 1.26 1p5xA1 LEU 135 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.85 1p5xA1 LEU 135 HD23 -0.05 0.04 -0.04 -0.04 0.89 0.79 1p5xA1 SER 136 H -0.43 0.17 -0.30 -0.55 8.46 7.35 1p5xA1 SER 136 HA -0.19 0.09 0.50 -0.75 4.49 4.13 1p5xA1 SER 136 HB2 -1.50 0.15 -0.02 -0.04 3.95 2.54 1p5xA1 SER 136 HB3 -0.51 0.09 0.03 -0.04 3.93 3.51 1p5xA1 TYR 137 H 0.07 0.12 0.10 -0.55 8.29 8.03 1p5xA1 TYR 137 HA -0.02 -0.08 0.46 -0.75 4.56 4.17 1p5xA1 TYR 137 HB2 -0.02 0.02 0.11 -0.04 3.06 3.12 1p5xA1 TYR 137 HB3 0.02 0.01 0.11 -0.04 2.98 3.08 1p5xA1 TYR 137 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 1p5xA1 TYR 137 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.75 1p5xA1 PRO 138 HA -0.68 -0.03 0.39 -0.51 4.44 3.61 1p5xA1 PRO 138 HB2 -0.06 0.00 0.02 -0.04 2.28 2.20 1p5xA1 PRO 138 HB3 -0.33 0.05 0.05 -0.04 2.02 1.75 1p5xA1 PRO 138 HG2 -0.45 0.04 0.14 -0.04 2.03 1.73 1p5xA1 PRO 138 HG3 -0.73 0.00 -0.00 -0.04 2.03 1.26 1p5xA1 PRO 138 HD2 -0.15 0.02 0.22 -0.04 3.68 3.73 1p5xA1 PRO 138 HD3 -0.19 0.17 0.39 -0.04 3.65 3.98 1p5xA1 GLN 139 H 0.01 0.03 0.07 -0.55 8.47 8.04 1p5xA1 GLN 139 HA -0.06 0.20 0.28 -0.75 4.36 4.03 1p5xA1 GLN 139 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 1p5xA1 GLN 139 HB3 0.00 0.06 -0.03 -0.04 2.02 2.01 1p5xA1 GLN 139 HG2 0.04 0.01 0.03 -0.04 2.40 2.44 1p5xA1 GLN 139 HG3 0.06 -0.09 0.11 -0.04 2.39 2.43 1p5xA1 GLN 139 HE21 0.06 0.01 -0.03 -0.04 6.97 6.96 1p5xA1 GLN 139 HE22 0.06 -0.03 0.02 -0.04 7.69 7.70 1p5xA1 GLY 140 H -0.02 0.37 0.30 -0.55 8.43 8.54 1p5xA1 GLY 140 HA2 0.06 -0.04 0.43 -0.51 4.01 3.95 1p5xA1 GLY 140 HA3 0.18 0.21 0.70 -0.51 4.01 4.59 1p5xA1 PHE 141 H -0.01 0.59 -0.26 -0.55 8.34 8.11 1p5xA1 PHE 141 HA -1.26 0.05 0.36 -0.75 4.62 3.02 1p5xA1 PHE 141 HB2 -1.06 0.08 0.04 -0.04 3.15 2.17 1p5xA1 PHE 141 HB3 -0.22 0.08 0.03 -0.04 3.06 2.90 1p5xA1 PHE 141 HD2 -1.25 0.01 -0.06 -0.04 7.28 5.94 1p5xA1 PHE 141 HE2 -1.27 0.01 -0.09 -0.04 7.38 6.00 1p5xA1 PHE 141 HZ -0.35 0.10 -0.01 -0.04 7.32 7.02 1p5xA1 HIS 142 H 0.10 0.15 -0.18 -0.55 8.41 7.94 1p5xA1 HIS 142 HA -0.16 0.10 0.31 -0.75 4.63 4.13 1p5xA1 HIS 142 HB2 0.02 0.19 -0.27 -0.04 3.26 3.16 1p5xA1 HIS 142 HB3 -0.08 -0.16 -0.10 -0.04 3.20 2.82 1p5xA1 HIS 142 HD2 -0.01 -0.05 -0.43 -0.04 6.97 6.44 1p5xA1 HIS 142 HE1 -0.42 0.03 -0.12 -0.04 7.75 7.19 1p5xA1 SER 143 H 0.06 0.10 -0.18 -0.55 8.46 7.89 1p5xA1 SER 143 HA 0.13 0.08 0.43 -0.75 4.49 4.37 1p5xA1 SER 143 HB2 0.05 0.02 0.04 -0.04 3.95 4.03 1p5xA1 SER 143 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 1p5xA1 LYS 144 H 0.05 0.45 -0.15 -0.55 8.42 8.21 1p5xA1 LYS 144 HA 0.21 0.03 0.46 -0.75 4.32 4.26 1p5xA1 LYS 144 HB2 0.13 0.09 0.11 -0.04 1.87 2.16 1p5xA1 LYS 144 HB3 0.48 -0.02 0.01 -0.04 1.79 2.22 1p5xA1 LYS 144 HG2 0.26 -0.04 0.02 -0.04 1.46 1.66 1p5xA1 LYS 144 HG3 0.24 0.06 0.06 -0.04 1.46 1.77 1p5xA1 LYS 144 HD2 0.84 0.03 -0.08 -0.04 1.69 2.44 1p5xA1 LYS 144 HD3 0.47 -0.02 -0.02 -0.04 1.68 2.07 1p5xA1 LYS 144 HE2 0.16 0.02 -0.03 -0.04 2.99 3.11 1p5xA1 LYS 144 HE3 0.19 -0.03 -0.01 -0.04 2.99 3.10 1p5xA1 TYR 145 H -0.11 0.58 -0.22 -0.55 8.29 7.98 1p5xA1 TYR 145 HA 0.29 0.04 0.47 -0.75 4.56 4.60 1p5xA1 TYR 145 HB2 -0.97 0.03 0.08 -0.04 3.06 2.17 1p5xA1 TYR 145 HB3 -0.45 0.13 0.19 -0.04 2.98 2.80 1p5xA1 TYR 145 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.08 1p5xA1 TYR 145 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 1p5xA1 GLU 146 H 0.06 0.51 -0.06 -0.55 8.60 8.56 1p5xA1 GLU 146 HA -0.16 0.02 0.41 -0.75 4.29 3.81 1p5xA1 GLU 146 HB2 0.10 0.09 0.11 -0.04 2.09 2.35 1p5xA1 GLU 146 HB3 0.09 -0.16 0.05 -0.04 1.99 1.93 1p5xA1 GLU 146 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.25 1p5xA1 GLU 146 HG3 0.06 0.19 0.10 -0.04 2.34 2.65 1p5xA1 ASN 147 H 0.10 0.43 -0.37 -0.55 8.53 8.14 1p5xA1 ASN 147 HA 0.06 -0.01 0.50 -0.75 4.76 4.55 1p5xA1 ASN 147 HB2 0.18 0.12 0.20 -0.04 2.88 3.34 1p5xA1 ASN 147 HB3 0.13 -0.04 -0.00 -0.04 2.79 2.84 1p5xA1 ASN 147 HD21 0.10 -0.05 -0.04 -0.04 7.03 7.00 1p5xA1 ASN 147 HD22 0.14 -0.01 -0.03 -0.04 7.74 7.79 1p5xA1 PHE 148 H 0.27 0.55 -0.11 -0.55 8.34 8.51 1p5xA1 PHE 148 HA -0.00 -0.00 0.44 -0.75 4.62 4.30 1p5xA1 PHE 148 HB2 0.14 -0.00 0.14 -0.04 3.15 3.39 1p5xA1 PHE 148 HB3 0.12 0.18 0.24 -0.04 3.06 3.55 1p5xA1 PHE 148 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.22 1p5xA1 PHE 148 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.25 1p5xA1 PHE 148 HZ -0.07 0.02 -0.09 -0.04 7.32 7.14 1p5xA1 VAL 149 H -0.17 0.54 -0.14 -0.55 8.24 7.92 1p5xA1 VAL 149 HA -0.49 0.02 0.35 -0.75 4.13 3.26 1p5xA1 VAL 149 HB -0.13 0.12 0.14 -0.04 2.12 2.21 1p5xA1 VAL 149 HG13 -0.23 -0.02 -0.10 -0.04 0.97 0.59 1p5xA1 VAL 149 HG23 -0.43 0.08 0.01 -0.04 0.95 0.57 1p5xA1 ASP 150 H -0.16 0.38 -0.36 -0.55 8.40 7.71 1p5xA1 ASP 150 HA -0.30 -0.04 0.39 -0.75 4.63 3.93 1p5xA1 ASP 150 HB2 -0.07 0.23 0.18 -0.04 2.71 3.01 1p5xA1 ASP 150 HB3 -0.10 0.17 0.13 -0.04 2.70 2.85 1p5xA1 THR 151 H -0.27 0.46 -0.31 -0.55 8.28 7.62 1p5xA1 THR 151 HA -0.14 0.07 0.54 -0.75 4.39 4.10 1p5xA1 THR 151 HB -0.08 -0.07 0.11 -0.04 4.32 4.24 1p5xA1 THR 151 HG23 -0.02 0.02 0.05 -0.04 1.22 1.23 1p5xA1 ILE 152 H -0.42 0.38 -0.19 -0.55 8.25 7.46 1p5xA1 ILE 152 HA -0.20 0.23 1.09 -0.75 4.18 4.55 1p5xA1 ILE 152 HB -0.02 -0.05 0.08 -0.04 1.89 1.86 1p5xA1 ILE 152 HG12 -0.76 0.11 0.03 -0.04 1.49 0.82 1p5xA1 ILE 152 HG13 -0.25 0.05 -0.23 -0.04 1.21 0.74 1p5xA1 ILE 152 HG23 -0.30 0.01 -0.16 -0.04 0.93 0.44 1p5xA1 ILE 152 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.59 1p5xA1 LYS 153 H -0.42 0.43 0.05 -0.55 8.42 7.93 1p5xA1 LYS 153 HA -0.32 0.05 0.31 -0.75 4.32 3.60 1p5xA1 LYS 153 HB2 -1.90 -0.03 -0.01 -0.04 1.87 -0.11 1p5xA1 LYS 153 HB3 -0.77 0.08 0.06 -0.04 1.79 1.12 1p5xA1 LYS 153 HG2 -0.61 0.19 0.08 -0.04 1.46 1.08 1p5xA1 LYS 153 HG3 -1.22 -0.06 -0.10 -0.04 1.46 0.04 1p5xA1 LYS 153 HD2 -1.54 -0.04 -0.05 -0.04 1.69 0.01 1p5xA1 LYS 153 HD3 -0.63 -0.06 -0.06 -0.04 1.68 0.89 1p5xA1 LYS 153 HE2 -0.54 -0.09 -0.10 -0.04 2.99 2.22 1p5xA1 LYS 153 HE3 -0.20 -0.04 -0.13 -0.04 2.99 2.57 1p5xA1 ASP 154 H -0.34 0.17 -0.33 -0.55 8.40 7.36 1p5xA1 ASP 154 HA 0.20 0.05 0.28 -0.75 4.63 4.40 1p5xA1 ASP 154 HB2 -0.10 0.05 -0.03 -0.04 2.71 2.59 1p5xA1 ASP 154 HB3 -0.00 0.01 -0.01 -0.04 2.70 2.66 1p5xA1 ASN 155 H -0.28 0.53 -0.48 -0.55 8.53 7.76 1p5xA1 ASN 155 HA -0.25 0.07 0.59 -0.75 4.76 4.42 1p5xA1 ASN 155 HB2 -0.88 0.16 0.07 -0.04 2.88 2.18 1p5xA1 ASN 155 HB3 -0.64 -0.05 0.13 -0.04 2.79 2.18 1p5xA1 ASN 155 HD21 -0.13 -0.03 0.04 -0.04 7.03 6.88 1p5xA1 ASN 155 HD22 -0.17 0.11 0.11 -0.04 7.74 7.75 1p5xA1 TYR 156 H -0.06 0.54 -0.29 -0.55 8.29 7.92 1p5xA1 TYR 156 HA 0.04 0.19 0.87 -0.75 4.56 4.91 1p5xA1 TYR 156 HB2 0.01 0.03 0.13 -0.04 3.06 3.19 1p5xA1 TYR 156 HB3 0.03 0.02 0.19 -0.04 2.98 3.17 1p5xA1 TYR 156 HD2 -0.08 0.03 -0.05 -0.04 7.15 7.00 1p5xA1 TYR 156 HE2 -0.06 -0.02 -0.07 -0.04 6.85 6.66 1p5xA1 LYS 157 H 0.10 0.19 -0.22 -0.55 8.42 7.94 1p5xA1 LYS 157 HA 0.11 0.05 0.51 -0.75 4.32 4.23 1p5xA1 LYS 157 HB2 0.04 -0.01 -0.01 -0.04 1.87 1.85 1p5xA1 LYS 157 HB3 -0.05 0.05 -0.06 -0.04 1.79 1.69 1p5xA1 LYS 157 HG2 0.21 -0.04 -0.02 -0.04 1.46 1.57 1p5xA1 LYS 157 HG3 0.34 0.09 0.01 -0.04 1.46 1.85 1p5xA1 LYS 157 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1p5xA1 LYS 157 HD3 0.16 -0.07 0.01 -0.04 1.68 1.73 1p5xA1 LYS 157 HE2 0.05 0.38 0.11 -0.04 2.99 3.50 1p5xA1 LYS 157 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 1p5xA1 VAL 158 H -0.11 0.13 0.17 -0.55 8.24 7.88 1p5xA1 VAL 158 HA -0.03 0.08 0.61 -0.75 4.13 4.04 1p5xA1 VAL 158 HB -0.13 0.02 0.15 -0.04 2.12 2.12 1p5xA1 VAL 158 HG13 -0.10 -0.03 -0.07 -0.04 0.97 0.72 1p5xA1 VAL 158 HG23 -0.09 0.03 0.08 -0.04 0.95 0.92 1p5xA1 THR 159 H -0.03 0.13 0.10 -0.55 8.28 7.94 1p5xA1 THR 159 HA -0.04 0.29 0.95 -0.75 4.39 4.84 1p5xA1 THR 159 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 1p5xA1 THR 159 HG23 -0.02 0.04 -0.18 -0.04 1.22 1.02 1p5xA1 ASP 160 H -0.04 0.10 -0.14 -0.55 8.40 7.77 1p5xA1 ASP 160 HA 0.00 0.27 0.88 -0.75 4.63 5.03 1p5xA1 ASP 160 HB2 0.02 -0.07 0.14 -0.04 2.71 2.76 1p5xA1 ASP 160 HB3 -0.00 0.07 -0.03 -0.04 2.70 2.69 1p5xA1 GLY 161 H 0.05 0.15 0.05 -0.55 8.43 8.14 1p5xA1 GLY 161 HA2 0.10 0.33 0.75 -0.51 4.01 4.68 1p5xA1 GLY 161 HA3 0.12 0.02 0.18 -0.51 4.01 3.81 1p5xA1 ASN 162 H -0.00 0.08 -0.46 -0.55 8.53 7.60 1p5xA1 ASN 162 HA 0.16 0.18 0.91 -0.75 4.76 5.27 1p5xA1 ASN 162 HB2 -0.06 -0.02 0.12 -0.04 2.88 2.88 1p5xA1 ASN 162 HB3 -0.04 0.08 0.03 -0.04 2.79 2.82 1p5xA1 ASN 162 HD21 0.12 -0.01 -0.08 -0.04 7.03 7.03 1p5xA1 ASN 162 HD22 0.21 0.09 -0.06 -0.04 7.74 7.94 1p5xA1 GLY 163 H -0.69 0.21 0.07 -0.55 8.43 7.48 1p5xA1 GLY 163 HA2 -0.77 0.13 0.70 -0.51 4.01 3.57 1p5xA1 GLY 163 HA3 -1.57 -0.01 0.26 -0.51 4.01 2.18 1p5xA1 TYR 164 H -0.59 0.47 0.07 -0.55 8.29 7.69 1p5xA1 TYR 164 HA -0.32 0.17 0.57 -0.75 4.56 4.23 1p5xA1 TYR 164 HB2 -0.49 -0.02 0.11 -0.04 3.06 2.62 1p5xA1 TYR 164 HB3 -0.50 0.01 0.08 -0.04 2.98 2.52 1p5xA1 TYR 164 HD2 -0.66 0.01 -0.11 -0.04 7.15 6.36 1p5xA1 TYR 164 HE2 -0.29 0.02 -0.01 -0.04 6.85 6.53 1p5xA1 TRP 165 H -0.47 0.42 -0.13 -0.55 7.97 7.25 1p5xA1 TRP 165 HA 0.35 -0.02 0.38 -0.75 4.62 4.58 1p5xA1 TRP 165 HB2 0.17 0.04 0.01 -0.04 3.23 3.40 1p5xA1 TRP 165 HB3 0.18 0.00 0.00 -0.04 3.23 3.38 1p5xA1 TRP 165 HD1 0.10 0.00 0.04 -0.04 7.22 7.32 1p5xA1 TRP 165 HE1 0.05 0.04 0.14 -0.04 10.20 10.39 1p5xA1 TRP 165 HE3 0.19 0.02 -0.12 -0.04 7.59 7.63 1p5xA1 TRP 165 HZ2 0.02 0.34 0.05 -0.04 7.44 7.81 1p5xA1 TRP 165 HZ3 0.10 0.12 -0.25 -0.04 7.13 7.06 1p5xA1 TRP 165 HH2 0.03 0.04 -0.14 -0.04 7.19 7.08 1p5xA1 ASN 166 H 0.72 0.11 0.16 -0.55 8.53 8.98 1p5xA1 ASN 166 HA 0.61 0.07 0.31 -0.75 4.76 5.00 1p5xA1 ASN 166 HB2 0.28 0.13 -0.18 -0.04 2.88 3.07 1p5xA1 ASN 166 HB3 0.23 0.01 0.11 -0.04 2.79 3.11 1p5xA1 ASN 166 HD21 0.17 -0.00 -0.08 -0.04 7.03 7.08 1p5xA1 ASN 166 HD22 0.21 0.03 -0.14 -0.04 7.74 7.80 1p5xA1 TRP 167 H 0.32 0.17 -0.31 -0.55 7.97 7.60 1p5xA1 TRP 167 HA -0.23 0.05 0.25 -0.75 4.62 3.93 1p5xA1 TRP 167 HB2 -0.33 0.22 0.07 -0.04 3.23 3.14 1p5xA1 TRP 167 HB3 -1.63 -0.12 0.04 -0.04 3.23 1.48 1p5xA1 TRP 167 HD1 -0.40 0.03 -0.01 -0.04 7.22 6.80 1p5xA1 TRP 167 HE1 -0.57 -0.01 -0.03 -0.04 10.20 9.55 1p5xA1 TRP 167 HE3 -0.67 -0.04 -0.05 -0.04 7.59 6.78 1p5xA1 TRP 167 HZ2 -0.21 0.01 -0.06 -0.04 7.44 7.14 1p5xA1 TRP 167 HZ3 -0.02 0.09 -0.05 -0.04 7.13 7.11 1p5xA1 TRP 167 HH2 -0.05 0.09 -0.42 -0.04 7.19 6.77 1p5xA1 LYS 168 H -1.13 0.05 -0.15 -0.55 8.42 6.64 1p5xA1 LYS 168 HA -0.44 0.21 0.78 -0.75 4.32 4.12 1p5xA1 LYS 168 HB2 -1.25 -0.01 -0.18 -0.04 1.87 0.39 1p5xA1 LYS 168 HB3 -0.34 -0.19 -0.00 -0.04 1.79 1.21 1p5xA1 LYS 168 HG2 -1.28 -0.06 -0.33 -0.04 1.46 -0.25 1p5xA1 LYS 168 HG3 -0.66 0.09 -0.25 -0.04 1.46 0.60 1p5xA1 LYS 168 HD2 -0.54 -0.07 -0.01 -0.04 1.69 1.03 1p5xA1 LYS 168 HD3 -0.82 0.24 -0.01 -0.04 1.68 1.05 1p5xA1 LYS 168 HE2 -2.73 0.01 -0.12 -0.04 2.99 0.10 1p5xA1 LYS 168 HE3 -1.16 -0.06 -0.01 -0.04 2.99 1.72 1p5xA1 GLY 169 H -0.04 0.03 0.04 -0.55 8.43 7.91 1p5xA1 GLY 169 HA2 0.10 0.16 0.26 -0.51 4.01 4.02 1p5xA1 GLY 169 HA3 0.09 -0.10 0.39 -0.51 4.01 3.88 1p5xA1 THR 170 H 0.11 0.09 0.14 -0.55 8.28 8.07 1p5xA1 THR 170 HA 0.17 0.25 0.69 -0.75 4.39 4.75 1p5xA1 THR 170 HB 0.03 0.05 0.09 -0.04 4.32 4.45 1p5xA1 THR 170 HG23 0.07 0.02 -0.03 -0.04 1.22 1.24 1p5xA1 ASN 171 H 0.12 -0.03 -0.10 -0.55 8.53 7.96 1p5xA1 ASN 171 HA -0.01 0.24 0.60 -0.75 4.76 4.84 1p5xA1 ASN 171 HB2 0.03 0.08 0.09 -0.04 2.88 3.04 1p5xA1 ASN 171 HB3 0.07 -0.08 0.13 -0.04 2.79 2.87 1p5xA1 ASN 171 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 1p5xA1 ASN 171 HD22 0.01 0.05 0.00 -0.04 7.74 7.77 1p5xA1 PRO 172 HA -0.18 0.10 0.33 -0.51 4.44 4.18 1p5xA1 PRO 172 HB2 -0.27 0.02 -0.03 -0.04 2.28 1.96 1p5xA1 PRO 172 HB3 -1.72 0.11 0.08 -0.04 2.02 0.45 1p5xA1 PRO 172 HG2 -0.12 -0.07 0.11 -0.04 2.03 1.91 1p5xA1 PRO 172 HG3 -0.32 0.11 0.10 -0.04 2.03 1.88 1p5xA1 PRO 172 HD2 -0.09 0.05 0.28 -0.04 3.68 3.88 1p5xA1 PRO 172 HD3 -0.36 0.35 0.23 -0.04 3.65 3.83 1p5xA1 GLU 173 H 0.00 0.14 -0.31 -0.55 8.60 7.88 1p5xA1 GLU 173 HA 0.04 0.10 0.35 -0.75 4.29 4.02 1p5xA1 GLU 173 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.03 1p5xA1 GLU 173 HB3 -0.00 0.03 -0.08 -0.04 1.99 1.90 1p5xA1 GLU 173 HG2 -0.02 0.07 -0.09 -0.04 2.34 2.26 1p5xA1 GLU 173 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1p5xA1 GLU 174 H 0.14 0.33 -0.34 -0.55 8.60 8.19 1p5xA1 GLU 174 HA 0.07 0.06 0.39 -0.75 4.29 4.06 1p5xA1 GLU 174 HB2 0.20 0.23 0.03 -0.04 2.09 2.51 1p5xA1 GLU 174 HB3 -0.03 -0.01 -0.03 -0.04 1.99 1.87 1p5xA1 GLU 174 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1p5xA1 GLU 174 HG3 0.04 -0.05 0.03 -0.04 2.34 2.31 1p5xA1 TRP 175 H 0.59 0.32 -0.29 -0.55 7.97 8.04 1p5xA1 TRP 175 HA 0.26 0.07 0.46 -0.75 4.62 4.64 1p5xA1 TRP 175 HB2 0.29 0.15 0.11 -0.04 3.23 3.74 1p5xA1 TRP 175 HB3 0.32 0.02 -0.06 -0.04 3.23 3.47 1p5xA1 TRP 175 HD1 0.09 0.05 -0.23 -0.04 7.22 7.10 1p5xA1 TRP 175 HE1 0.13 0.67 -0.31 -0.04 10.20 10.64 1p5xA1 TRP 175 HE3 0.40 0.04 -0.03 -0.04 7.59 7.96 1p5xA1 TRP 175 HZ2 0.26 0.11 -0.00 -0.04 7.44 7.77 1p5xA1 TRP 175 HZ3 0.24 0.04 0.01 -0.04 7.13 7.38 1p5xA1 TRP 175 HH2 0.34 -0.00 0.06 -0.04 7.19 7.54 1p5xA1 ILE 176 H 0.28 0.42 -0.09 -0.55 8.25 8.31 1p5xA1 ILE 176 HA 0.15 0.10 0.36 -0.75 4.18 4.03 1p5xA1 ILE 176 HB 0.01 0.01 0.10 -0.04 1.89 1.98 1p5xA1 ILE 176 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 1p5xA1 ILE 176 HG13 0.14 0.11 0.01 -0.04 1.21 1.44 1p5xA1 ILE 176 HG23 -0.03 0.01 -0.26 -0.04 0.93 0.61 1p5xA1 ILE 176 HD13 0.08 0.03 -0.09 -0.04 0.88 0.86 1p5xA1 HIS 177 H 0.18 0.55 -0.15 -0.55 8.41 8.44 1p5xA1 HIS 177 HA 0.23 0.02 0.38 -0.75 4.63 4.50 1p5xA1 HIS 177 HB2 0.04 -0.01 0.08 -0.04 3.26 3.33 1p5xA1 HIS 177 HB3 0.04 0.03 0.12 -0.04 3.20 3.36 1p5xA1 HIS 177 HD2 -0.01 0.02 -0.17 -0.04 6.97 6.76 1p5xA1 HIS 177 HE1 0.08 0.31 0.08 -0.04 7.75 8.18 1p5xA1 GLY 178 H 0.13 0.56 -0.20 -0.55 8.43 8.38 1p5xA1 GLY 178 HA2 -0.09 -0.02 0.38 -0.51 4.01 3.77 1p5xA1 GLY 178 HA3 -0.27 0.09 0.31 -0.51 4.01 3.63 1p5xA1 ALA 179 H 0.33 0.60 -0.25 -0.55 8.40 8.53 1p5xA1 ALA 179 HA 0.41 -0.01 0.40 -0.75 4.34 4.39 1p5xA1 ALA 179 HB3 0.23 0.02 0.02 -0.04 1.41 1.64 1p5xA1 ALA 180 H 0.15 0.47 -0.16 -0.55 8.40 8.32 1p5xA1 ALA 180 HA 0.12 0.24 0.49 -0.75 4.34 4.43 1p5xA1 ALA 180 HB3 0.19 0.02 0.17 -0.04 1.41 1.75 1p5xA1 VAL 181 H -0.06 0.56 -0.15 -0.55 8.24 8.05 1p5xA1 VAL 181 HA -0.07 -0.03 0.42 -0.75 4.13 3.69 1p5xA1 VAL 181 HB -0.05 0.17 0.16 -0.04 2.12 2.36 1p5xA1 VAL 181 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.79 1p5xA1 VAL 181 HG23 -0.29 0.06 0.02 -0.04 0.95 0.70 1p5xA1 VAL 182 H 0.10 0.44 -0.17 -0.55 8.24 8.07 1p5xA1 VAL 182 HA 0.07 -0.01 0.45 -0.75 4.13 3.89 1p5xA1 VAL 182 HB 0.18 0.17 0.16 -0.04 2.12 2.58 1p5xA1 VAL 182 HG13 0.11 -0.02 -0.06 -0.04 0.97 0.95 1p5xA1 VAL 182 HG23 0.23 0.03 0.06 -0.04 0.95 1.23 1p5xA1 ALA 183 H 0.10 0.59 -0.07 -0.55 8.40 8.47 1p5xA1 ALA 183 HA 0.09 0.00 0.45 -0.75 4.34 4.12 1p5xA1 ALA 183 HB3 0.09 -0.01 0.01 -0.04 1.41 1.46 1p5xA1 LYS 184 H 0.03 0.77 -0.00 -0.55 8.42 8.67 1p5xA1 LYS 184 HA 0.02 0.01 0.37 -0.75 4.32 3.96 1p5xA1 LYS 184 HB2 -0.04 0.13 0.18 -0.04 1.87 2.10 1p5xA1 LYS 184 HB3 -0.02 0.05 0.11 -0.04 1.79 1.89 1p5xA1 LYS 184 HG2 -0.05 -0.06 -0.04 -0.04 1.46 1.26 1p5xA1 LYS 184 HG3 -0.16 -0.03 0.04 -0.04 1.46 1.28 1p5xA1 LYS 184 HD2 -0.10 0.19 0.17 -0.04 1.69 1.90 1p5xA1 LYS 184 HD3 -0.07 -0.07 0.05 -0.04 1.68 1.54 1p5xA1 LYS 184 HE2 -0.10 -0.03 0.03 -0.04 2.99 2.86 1p5xA1 LYS 184 HE3 -0.18 0.03 0.09 -0.04 2.99 2.89 1p5xA1 GLN 185 H 0.04 0.39 -0.41 -0.55 8.47 7.94 1p5xA1 GLN 185 HA 0.03 -0.01 0.50 -0.75 4.36 4.13 1p5xA1 GLN 185 HB2 0.04 0.26 0.20 -0.04 2.15 2.62 1p5xA1 GLN 185 HB3 0.03 -0.08 0.01 -0.04 2.02 1.95 1p5xA1 GLN 185 HG2 0.02 -0.09 0.07 -0.04 2.40 2.37 1p5xA1 GLN 185 HG3 0.01 0.12 0.09 -0.04 2.39 2.57 1p5xA1 GLN 185 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.85 1p5xA1 GLN 185 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 1p5xA1 ASP 186 H 0.06 0.46 -0.20 -0.55 8.40 8.18 1p5xA1 ASP 186 HA 0.03 0.03 0.58 -0.75 4.63 4.52 1p5xA1 ASP 186 HB2 0.06 0.17 0.14 -0.04 2.71 3.04 1p5xA1 ASP 186 HB3 0.04 -0.10 0.17 -0.04 2.70 2.77 1p5xA1 TYR 187 H 0.14 0.41 -0.66 -0.55 8.29 7.62 1p5xA1 TYR 187 HA -0.10 -0.02 0.35 -0.75 4.56 4.03 1p5xA1 TYR 187 HB2 -0.05 0.08 0.14 -0.04 3.06 3.19 1p5xA1 TYR 187 HB3 -0.05 0.08 0.16 -0.04 2.98 3.13 1p5xA1 TYR 187 HD2 -0.11 -0.03 -0.16 -0.04 7.15 6.81 1p5xA1 TYR 187 HE2 -0.18 -0.04 -0.05 -0.04 6.85 6.54 1p5xA1 SER 188 H 0.04 0.27 -0.07 -0.55 8.46 8.16 1p5xA1 SER 188 HA -0.28 0.22 0.41 -0.75 4.49 4.08 1p5xA1 SER 188 HB2 -0.06 -0.06 0.07 -0.04 3.95 3.86 1p5xA1 SER 188 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 1p5xA1 GLY 189 H -0.07 0.30 -0.58 -0.55 8.43 7.53 1p5xA1 GLY 189 HA2 -0.04 0.02 0.41 -0.51 4.01 3.89 1p5xA1 GLY 189 HA3 -0.03 0.02 0.30 -0.51 4.01 3.79 1p5xA1 ILE 190 H -0.26 0.43 -0.44 -0.55 8.25 7.43 1p5xA1 ILE 190 HA -0.08 0.17 0.96 -0.75 4.18 4.48 1p5xA1 ILE 190 HB -0.39 0.07 0.10 -0.04 1.89 1.62 1p5xA1 ILE 190 HG12 -0.07 0.04 -0.07 -0.04 1.49 1.35 1p5xA1 ILE 190 HG13 -0.10 0.01 -0.33 -0.04 1.21 0.75 1p5xA1 ILE 190 HG23 -0.63 -0.03 -0.11 -0.04 0.93 0.12 1p5xA1 ILE 190 HD13 -0.17 -0.02 -0.06 -0.04 0.88 0.59 1p5xA1 VAL 191 H -0.60 0.54 0.15 -0.55 8.24 7.78 1p5xA1 VAL 191 HA -0.36 0.11 0.96 -0.75 4.13 4.09 1p5xA1 VAL 191 HB -1.33 0.02 0.11 -0.04 2.12 0.87 1p5xA1 VAL 191 HG13 -0.58 -0.01 -0.11 -0.04 0.97 0.23 1p5xA1 VAL 191 HG23 -0.79 0.00 -0.13 -0.04 0.95 -0.01 1p5xA1 ASN 192 H -0.31 0.19 0.15 -0.55 8.53 8.01 1p5xA1 ASN 192 HA -0.19 0.19 0.60 -0.75 4.76 4.61 1p5xA1 ASN 192 HB2 -0.17 -0.15 0.17 -0.04 2.88 2.70 1p5xA1 ASN 192 HB3 -0.18 0.30 -0.00 -0.04 2.79 2.87 1p5xA1 ASN 192 HD21 -0.10 0.02 -0.19 -0.04 7.03 6.72 1p5xA1 ASN 192 HD22 -0.15 0.63 -0.18 -0.04 7.74 8.00 1p5xA1 ASP 193 H -0.16 0.23 0.15 -0.55 8.40 8.07 1p5xA1 ASP 193 HA -0.18 0.11 0.40 -0.75 4.63 4.20 1p5xA1 ASP 193 HB2 -0.15 0.00 0.13 -0.04 2.71 2.65 1p5xA1 ASP 193 HB3 -0.15 0.04 0.04 -0.04 2.70 2.58 1p5xA1 ASN 194 H -0.36 0.11 -0.19 -0.55 8.53 7.55 1p5xA1 ASN 194 HA -0.91 0.10 0.48 -0.75 4.76 3.67 1p5xA1 ASN 194 HB2 -0.53 -0.00 0.09 -0.04 2.88 2.40 1p5xA1 ASN 194 HB3 -1.81 0.07 -0.03 -0.04 2.79 0.98 1p5xA1 ASN 194 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 1p5xA1 ASN 194 HD22 -0.10 0.06 0.01 -0.04 7.74 7.67 1p5xA1 THR 195 H -0.43 0.14 -0.08 -0.55 8.28 7.35 1p5xA1 THR 195 HA 0.00 0.02 0.35 -0.75 4.39 4.01 1p5xA1 THR 195 HB -0.14 0.03 0.10 -0.04 4.32 4.27 1p5xA1 THR 195 HG23 0.08 0.04 0.02 -0.04 1.22 1.32 1p5xA1 LYS 196 H -0.42 0.44 -0.29 -0.55 8.42 7.60 1p5xA1 LYS 196 HA -0.58 0.06 0.45 -0.75 4.32 3.50 1p5xA1 LYS 196 HB2 -0.26 0.02 0.12 -0.04 1.87 1.71 1p5xA1 LYS 196 HB3 -0.28 -0.04 -0.02 -0.04 1.79 1.41 1p5xA1 LYS 196 HG2 -0.34 0.03 0.04 -0.04 1.46 1.14 1p5xA1 LYS 196 HG3 -0.34 0.16 0.07 -0.04 1.46 1.30 1p5xA1 LYS 196 HD2 -0.11 -0.11 -0.26 -0.04 1.69 1.17 1p5xA1 LYS 196 HD3 -0.02 -0.01 -0.12 -0.04 1.68 1.48 1p5xA1 LYS 196 HE2 -0.01 0.15 -0.05 -0.04 2.99 3.04 1p5xA1 LYS 196 HE3 -0.16 -0.07 -0.27 -0.04 2.99 2.44 1p5xA1 ASP 197 H -0.38 0.56 -0.09 -0.55 8.40 7.95 1p5xA1 ASP 197 HA -0.16 -0.01 0.43 -0.75 4.63 4.13 1p5xA1 ASP 197 HB2 -0.27 0.09 0.22 -0.04 2.71 2.71 1p5xA1 ASP 197 HB3 -0.59 0.08 0.28 -0.04 2.70 2.44 1p5xA1 TRP 198 H -0.33 0.70 -0.02 -0.55 7.97 7.77 1p5xA1 TRP 198 HA -0.16 -0.02 0.46 -0.75 4.62 4.15 1p5xA1 TRP 198 HB2 0.19 0.06 0.07 -0.04 3.23 3.52 1p5xA1 TRP 198 HB3 0.33 0.04 0.07 -0.04 3.23 3.63 1p5xA1 TRP 198 HD1 -0.06 -0.03 -0.08 -0.04 7.22 7.01 1p5xA1 TRP 198 HE1 0.12 -0.01 -0.02 -0.04 10.20 10.25 1p5xA1 TRP 198 HE3 0.19 -0.00 -0.26 -0.04 7.59 7.48 1p5xA1 TRP 198 HZ2 0.06 0.00 -0.03 -0.04 7.44 7.43 1p5xA1 TRP 198 HZ3 0.08 0.07 -0.08 -0.04 7.13 7.15 1p5xA1 TRP 198 HH2 0.04 0.03 -0.03 -0.04 7.19 7.18 1p5xA1 PHE 199 H -0.00 0.61 -0.18 -0.55 8.34 8.22 1p5xA1 PHE 199 HA -0.16 0.00 0.39 -0.75 4.62 4.10 1p5xA1 PHE 199 HB2 -1.09 0.04 0.14 -0.04 3.15 2.20 1p5xA1 PHE 199 HB3 -0.64 0.12 0.18 -0.04 3.06 2.68 1p5xA1 PHE 199 HD2 -0.61 0.00 -0.07 -0.04 7.28 6.56 1p5xA1 PHE 199 HE2 -0.00 0.07 -0.15 -0.04 7.38 7.26 1p5xA1 PHE 199 HZ 0.04 -0.00 -0.29 -0.04 7.32 7.03 1p5xA1 VAL 200 H -0.11 0.46 -0.26 -0.55 8.24 7.79 1p5xA1 VAL 200 HA -0.28 0.06 0.49 -0.75 4.13 3.65 1p5xA1 VAL 200 HB -0.11 0.15 0.19 -0.04 2.12 2.31 1p5xA1 VAL 200 HG13 -0.07 -0.03 -0.06 -0.04 0.97 0.77 1p5xA1 VAL 200 HG23 -0.13 0.08 0.07 -0.04 0.95 0.92 1p5xA1 LYS 201 H -0.11 0.50 -0.02 -0.55 8.42 8.23 1p5xA1 LYS 201 HA -0.09 0.04 0.48 -0.75 4.32 4.00 1p5xA1 LYS 201 HB2 -0.59 0.06 0.12 -0.04 1.87 1.43 1p5xA1 LYS 201 HB3 -0.46 -0.10 0.13 -0.04 1.79 1.32 1p5xA1 LYS 201 HG2 -0.18 -0.04 0.04 -0.04 1.46 1.24 1p5xA1 LYS 201 HG3 -0.20 0.26 0.13 -0.04 1.46 1.61 1p5xA1 LYS 201 HD2 -0.58 -0.01 -0.05 -0.04 1.69 1.00 1p5xA1 LYS 201 HD3 -0.54 -0.05 0.01 -0.04 1.68 1.06 1p5xA1 LYS 201 HE2 -0.10 -0.01 0.00 -0.04 2.99 2.84 1p5xA1 LYS 201 HE3 -0.11 0.03 -0.00 -0.04 2.99 2.86 1p5xA1 ALA 202 H 0.00 0.38 -0.64 -0.55 8.40 7.60 1p5xA1 ALA 202 HA 0.20 0.07 0.39 -0.75 4.34 4.24 1p5xA1 ALA 202 HB3 0.26 0.07 -0.07 -0.04 1.41 1.63 1p5xA1 ALA 203 H -0.10 0.41 -0.46 -0.55 8.40 7.71 1p5xA1 ALA 203 HA -0.04 0.04 0.36 -0.75 4.34 3.94 1p5xA1 ALA 203 HB3 -0.09 0.01 0.09 -0.04 1.41 1.38 1p5xA1 VAL 204 H 0.02 0.21 -0.34 -0.55 8.24 7.59 1p5xA1 VAL 204 HA 0.02 0.23 0.98 -0.75 4.13 4.61 1p5xA1 VAL 204 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 1p5xA1 VAL 204 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 1p5xA1 VAL 204 HG23 0.04 0.00 0.00 -0.04 0.95 0.95 1p5xA1 SER 205 H 0.11 0.45 0.08 -0.55 8.46 8.55 1p5xA1 SER 205 HA 0.05 0.19 1.08 -0.75 4.49 5.06 1p5xA1 SER 205 HB2 0.17 0.08 0.01 -0.04 3.95 4.16 1p5xA1 SER 205 HB3 0.45 0.11 0.19 -0.04 3.93 4.64 1p5xA1 GLN 206 H 0.02 0.28 0.11 -0.55 8.47 8.33 1p5xA1 GLN 206 HA 0.03 0.16 0.40 -0.75 4.36 4.19 1p5xA1 GLN 206 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 1p5xA1 GLN 206 HB3 0.00 0.10 0.11 -0.04 2.02 2.19 1p5xA1 GLN 206 HG2 -0.05 -0.01 -0.11 -0.04 2.40 2.19 1p5xA1 GLN 206 HG3 -0.03 0.06 0.01 -0.04 2.39 2.39 1p5xA1 GLN 206 HE21 -0.02 0.11 0.11 -0.04 6.97 7.14 1p5xA1 GLN 206 HE22 -0.05 -0.09 0.06 -0.04 7.69 7.58 1p5xA1 GLU 207 H -0.06 0.08 -0.38 -0.55 8.60 7.69 1p5xA1 GLU 207 HA -0.16 0.09 0.39 -0.75 4.29 3.85 1p5xA1 GLU 207 HB2 -0.16 0.01 0.08 -0.04 2.09 1.97 1p5xA1 GLU 207 HB3 -0.36 0.02 -0.01 -0.04 1.99 1.59 1p5xA1 GLU 207 HG2 -0.29 -0.02 0.05 -0.04 2.34 2.04 1p5xA1 GLU 207 HG3 -0.20 0.03 0.02 -0.04 2.34 2.14 1p5xA1 TYR 208 H 0.01 0.49 -0.21 -0.55 8.29 8.03 1p5xA1 TYR 208 HA -0.15 0.03 0.58 -0.75 4.56 4.27 1p5xA1 TYR 208 HB2 0.06 0.22 -0.11 -0.04 3.06 3.18 1p5xA1 TYR 208 HB3 0.18 0.14 0.01 -0.04 2.98 3.26 1p5xA1 TYR 208 HD2 -0.11 0.02 0.03 -0.04 7.15 7.04 1p5xA1 TYR 208 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 1p5xA1 ALA 209 H 0.07 0.28 -0.25 -0.55 8.40 7.95 1p5xA1 ALA 209 HA 0.23 0.06 0.46 -0.75 4.34 4.33 1p5xA1 ALA 209 HB3 0.03 0.07 0.12 -0.04 1.41 1.59 1p5xA1 ASP 210 H -0.15 0.39 -0.19 -0.55 8.40 7.90 1p5xA1 ASP 210 HA -0.32 0.07 0.44 -0.75 4.63 4.07 1p5xA1 ASP 210 HB2 -0.19 0.14 0.11 -0.04 2.71 2.74 1p5xA1 ASP 210 HB3 -0.17 -0.03 0.03 -0.04 2.70 2.49 1p5xA1 LYS 211 H -0.22 0.24 -0.29 -0.55 8.42 7.60 1p5xA1 LYS 211 HA -0.31 0.05 0.42 -0.75 4.32 3.73 1p5xA1 LYS 211 HB2 -0.36 0.06 0.19 -0.04 1.87 1.72 1p5xA1 LYS 211 HB3 -1.24 -0.03 -0.04 -0.04 1.79 0.44 1p5xA1 LYS 211 HG2 -0.52 -0.02 0.03 -0.04 1.46 0.91 1p5xA1 LYS 211 HG3 -0.43 0.16 0.07 -0.04 1.46 1.22 1p5xA1 LYS 211 HD2 -0.64 -0.03 -0.02 -0.04 1.69 0.95 1p5xA1 LYS 211 HD3 -1.17 -0.02 -0.01 -0.04 1.68 0.43 1p5xA1 LYS 211 HE2 -0.35 0.00 -0.01 -0.04 2.99 2.58 1p5xA1 LYS 211 HE3 -0.40 0.01 -0.04 -0.04 2.99 2.52 1p5xA1 TRP 212 H 0.19 0.49 -0.12 -0.55 7.97 7.98 1p5xA1 TRP 212 HA 0.46 0.04 0.52 -0.75 4.62 4.88 1p5xA1 TRP 212 HB2 0.27 -0.01 0.11 -0.04 3.23 3.56 1p5xA1 TRP 212 HB3 0.43 -0.05 0.06 -0.04 3.23 3.63 1p5xA1 TRP 212 HD1 0.23 0.13 -0.14 -0.04 7.22 7.40 1p5xA1 TRP 212 HE1 0.25 -0.03 0.02 -0.04 10.20 10.40 1p5xA1 TRP 212 HE3 0.24 -0.04 -0.32 -0.04 7.59 7.43 1p5xA1 TRP 212 HZ2 0.26 -0.02 -0.05 -0.04 7.44 7.59 1p5xA1 TRP 212 HZ3 0.24 -0.01 -0.05 -0.04 7.13 7.27 1p5xA1 TRP 212 HH2 0.14 0.08 -0.20 -0.04 7.19 7.17 1p5xA1 ARG 213 H -0.93 0.36 -0.29 -0.55 8.46 7.04 1p5xA1 ARG 213 HA -1.13 0.03 0.37 -0.75 4.34 2.86 1p5xA1 ARG 213 HB2 -0.79 0.08 0.19 -0.04 1.90 1.34 1p5xA1 ARG 213 HB3 -1.09 -0.03 -0.01 -0.04 1.80 0.63 1p5xA1 ARG 213 HG2 -2.45 -0.05 0.03 -0.04 1.67 -0.85 1p5xA1 ARG 213 HG3 -2.29 0.11 0.09 -0.04 1.67 -0.45 1p5xA1 ARG 213 HD2 -0.57 -0.00 -0.09 -0.04 3.22 2.52 1p5xA1 ARG 213 HD3 -0.60 -0.03 -0.02 -0.04 3.22 2.53 1p5xA1 ALA 214 H -0.22 0.56 -0.13 -0.55 8.40 8.06 1p5xA1 ALA 214 HA 0.01 0.02 0.46 -0.75 4.34 4.08 1p5xA1 ALA 214 HB3 -0.07 0.00 0.10 -0.04 1.41 1.41 1p5xA1 GLU 215 H 0.09 0.42 -0.22 -0.55 8.60 8.35 1p5xA1 GLU 215 HA 0.15 -0.01 0.42 -0.75 4.29 4.10 1p5xA1 GLU 215 HB2 0.44 0.03 0.15 -0.04 2.09 2.67 1p5xA1 GLU 215 HB3 0.44 0.09 0.19 -0.04 1.99 2.67 1p5xA1 GLU 215 HG2 0.40 -0.16 -0.03 -0.04 2.34 2.51 1p5xA1 GLU 215 HG3 0.21 0.12 -0.15 -0.04 2.34 2.48 1p5xA1 VAL 216 H 0.25 0.45 -0.20 -0.55 8.24 8.18 1p5xA1 VAL 216 HA 0.16 0.26 0.86 -0.75 4.13 4.66 1p5xA1 VAL 216 HB 0.29 -0.09 0.18 -0.04 2.12 2.46 1p5xA1 VAL 216 HG13 0.34 0.04 0.10 -0.04 0.97 1.40 1p5xA1 VAL 216 HG23 0.58 0.03 -0.04 -0.04 0.95 1.47 1p5xA1 THR 217 H 0.17 0.38 -0.33 -0.55 8.28 7.95 1p5xA1 THR 217 HA 0.16 0.02 0.45 -0.75 4.39 4.26 1p5xA1 THR 217 HB 0.12 0.15 0.18 -0.04 4.32 4.74 1p5xA1 THR 217 HG23 0.14 -0.03 -0.10 -0.04 1.22 1.18 1p5xA1 PRO 218 HA -0.01 0.05 0.45 -0.51 4.44 4.41 1p5xA1 PRO 218 HB2 0.04 0.01 0.12 -0.04 2.28 2.42 1p5xA1 PRO 218 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1p5xA1 PRO 218 HG2 0.06 0.06 0.10 -0.04 2.03 2.20 1p5xA1 PRO 218 HG3 0.06 0.00 0.08 -0.04 2.03 2.13 1p5xA1 PRO 218 HD2 0.09 0.29 -0.02 -0.04 3.68 3.99 1p5xA1 PRO 218 HD3 0.08 0.22 0.19 -0.04 3.65 4.10 1p5xA1 MET 219 H 0.04 0.27 -0.13 -0.55 8.47 8.10 1p5xA1 MET 219 HA 0.02 0.01 0.44 -0.75 4.52 4.23 1p5xA1 MET 219 HB2 0.03 0.01 0.12 -0.04 2.15 2.26 1p5xA1 MET 219 HB3 0.04 0.14 -0.00 -0.04 2.03 2.17 1p5xA1 MET 219 HG2 0.00 0.11 0.02 -0.04 2.63 2.73 1p5xA1 MET 219 HG3 0.04 -0.02 -0.07 -0.04 2.56 2.47 1p5xA1 MET 219 HE3 0.02 -0.00 0.07 -0.04 2.10 2.15 1p5xA1 THR 220 H 0.05 0.41 -0.31 -0.55 8.28 7.89 1p5xA1 THR 220 HA 0.17 -0.00 0.48 -0.75 4.39 4.28 1p5xA1 THR 220 HB -0.01 0.13 0.21 -0.04 4.32 4.61 1p5xA1 THR 220 HG23 -0.02 -0.04 -0.09 -0.04 1.22 1.03 1p5xA1 GLY 221 H -0.33 0.66 -0.06 -0.55 8.43 8.15 1p5xA1 GLY 221 HA2 -0.78 0.01 0.43 -0.51 4.01 3.15 1p5xA1 GLY 221 HA3 -0.87 0.07 0.33 -0.51 4.01 3.02 1p5xA1 LYS 222 H -0.08 0.44 -0.14 -0.55 8.42 8.08 1p5xA1 LYS 222 HA 0.00 -0.00 0.44 -0.75 4.32 4.01 1p5xA1 LYS 222 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 1p5xA1 LYS 222 HB3 0.02 0.13 0.17 -0.04 1.79 2.07 1p5xA1 LYS 222 HG2 0.03 -0.06 0.07 -0.04 1.46 1.47 1p5xA1 LYS 222 HG3 0.03 -0.03 0.02 -0.04 1.46 1.45 1p5xA1 LYS 222 HD2 0.04 0.03 -0.03 -0.04 1.69 1.69 1p5xA1 LYS 222 HD3 0.05 0.00 -0.31 -0.04 1.68 1.39 1p5xA1 LYS 222 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.95 1p5xA1 LYS 222 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1p5xA1 ARG 223 H 0.04 0.60 -0.07 -0.55 8.46 8.47 1p5xA1 ARG 223 HA 0.09 -0.01 0.47 -0.75 4.34 4.14 1p5xA1 ARG 223 HB2 0.22 0.06 0.25 -0.04 1.90 2.39 1p5xA1 ARG 223 HB3 0.32 0.09 0.10 -0.04 1.80 2.26 1p5xA1 ARG 223 HG2 0.10 0.02 0.13 -0.04 1.67 1.88 1p5xA1 ARG 223 HG3 0.15 -0.06 0.06 -0.04 1.67 1.78 1p5xA1 ARG 223 HD2 0.10 -0.03 0.09 -0.04 3.22 3.34 1p5xA1 ARG 223 HD3 0.17 0.31 0.16 -0.04 3.22 3.82 1p5xA1 LEU 224 H -0.02 0.64 -0.05 -0.55 8.37 8.40 1p5xA1 LEU 224 HA -0.15 -0.01 0.44 -0.75 4.35 3.87 1p5xA1 LEU 224 HB2 -0.03 0.14 0.19 -0.04 1.64 1.90 1p5xA1 LEU 224 HB3 0.10 -0.04 0.03 -0.04 1.64 1.69 1p5xA1 LEU 224 HG -0.20 0.14 0.09 -0.04 1.64 1.63 1p5xA1 LEU 224 HD13 -0.34 -0.02 -0.03 -0.04 0.93 0.51 1p5xA1 LEU 224 HD23 -0.80 -0.03 -0.00 -0.04 0.89 0.01 1p5xA1 MET 225 H 0.02 0.54 -0.15 -0.55 8.47 8.33 1p5xA1 MET 225 HA -0.00 0.03 0.51 -0.75 4.52 4.30 1p5xA1 MET 225 HB2 0.02 0.11 0.19 -0.04 2.15 2.43 1p5xA1 MET 225 HB3 -0.02 -0.12 0.03 -0.04 2.03 1.88 1p5xA1 MET 225 HG2 0.08 -0.01 -0.07 -0.04 2.63 2.58 1p5xA1 MET 225 HG3 0.12 0.17 0.11 -0.04 2.56 2.93 1p5xA1 MET 225 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.01 1p5xA1 ASP 226 H 0.00 0.60 -0.07 -0.55 8.40 8.39 1p5xA1 ASP 226 HA -0.08 -0.03 0.46 -0.75 4.63 4.22 1p5xA1 ASP 226 HB2 0.04 0.19 0.22 -0.04 2.71 3.12 1p5xA1 ASP 226 HB3 0.03 -0.07 0.02 -0.04 2.70 2.64 1p5xA1 ALA 227 H -0.01 0.68 -0.11 -0.55 8.40 8.41 1p5xA1 ALA 227 HA -0.02 -0.02 0.39 -0.75 4.34 3.93 1p5xA1 ALA 227 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1p5xA1 GLN 228 H -0.11 0.51 -0.27 -0.55 8.47 8.05 1p5xA1 GLN 228 HA -0.16 0.05 0.49 -0.75 4.36 3.99 1p5xA1 GLN 228 HB2 -0.16 0.19 0.23 -0.04 2.15 2.36 1p5xA1 GLN 228 HB3 -0.21 -0.07 -0.04 -0.04 2.02 1.65 1p5xA1 GLN 228 HG2 -0.38 -0.06 0.07 -0.04 2.40 1.99 1p5xA1 GLN 228 HG3 -0.12 0.16 0.12 -0.04 2.39 2.51 1p5xA1 GLN 228 HE21 0.19 0.42 0.14 -0.04 6.97 7.68 1p5xA1 GLN 228 HE22 0.17 0.13 -0.31 -0.04 7.69 7.64 1p5xA1 ARG 229 H -0.29 0.56 -0.01 -0.55 8.46 8.17 1p5xA1 ARG 229 HA -0.46 -0.01 0.46 -0.75 4.34 3.58 1p5xA1 ARG 229 HB2 -0.95 0.13 0.20 -0.04 1.90 1.23 1p5xA1 ARG 229 HB3 -1.48 -0.13 0.09 -0.04 1.80 0.24 1p5xA1 ARG 229 HG2 -0.45 -0.00 0.06 -0.04 1.67 1.24 1p5xA1 ARG 229 HG3 -0.36 0.24 0.13 -0.04 1.67 1.64 1p5xA1 ARG 229 HD2 -0.66 -0.03 0.00 -0.04 3.22 2.49 1p5xA1 ARG 229 HD3 -0.68 0.07 0.02 -0.04 3.22 2.59 1p5xA1 VAL 230 H -0.25 0.75 -0.07 -0.55 8.24 8.13 1p5xA1 VAL 230 HA -0.07 -0.01 0.49 -0.75 4.13 3.78 1p5xA1 VAL 230 HB -0.38 0.02 0.08 -0.04 2.12 1.80 1p5xA1 VAL 230 HG13 -0.04 0.08 0.07 -0.04 0.97 1.03 1p5xA1 VAL 230 HG23 0.14 -0.02 -0.10 -0.04 0.95 0.92 1p5xA1 THR 231 H -0.06 0.59 -0.22 -0.55 8.28 8.04 1p5xA1 THR 231 HA 0.10 -0.01 0.40 -0.75 4.39 4.12 1p5xA1 THR 231 HB -0.04 0.13 0.16 -0.04 4.32 4.53 1p5xA1 THR 231 HG23 0.04 -0.04 -0.09 -0.04 1.22 1.09 1p5xA1 ALA 232 H -0.07 0.58 -0.15 -0.55 8.40 8.21 1p5xA1 ALA 232 HA 0.13 0.02 0.38 -0.75 4.34 4.11 1p5xA1 ALA 232 HB3 -0.11 0.02 0.13 -0.04 1.41 1.41 1p5xA1 GLY 233 H 0.01 0.46 -0.20 -0.55 8.43 8.16 1p5xA1 GLY 233 HA2 0.53 -0.07 0.21 -0.51 4.01 4.18 1p5xA1 GLY 233 HA3 0.56 0.24 0.18 -0.51 4.01 4.48 1p5xA1 TYR 234 H 0.32 0.57 -0.24 -0.55 8.29 8.39 1p5xA1 TYR 234 HA -0.87 -0.02 0.39 -0.75 4.56 3.31 1p5xA1 TYR 234 HB2 0.10 0.13 0.09 -0.04 3.06 3.35 1p5xA1 TYR 234 HB3 0.05 0.13 0.12 -0.04 2.98 3.24 1p5xA1 TYR 234 HD2 -0.20 0.01 -0.08 -0.04 7.15 6.84 1p5xA1 TYR 234 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.68 1p5xA1 ILE 235 H 0.23 0.64 -0.11 -0.55 8.25 8.47 1p5xA1 ILE 235 HA 0.11 0.00 0.45 -0.75 4.18 3.99 1p5xA1 ILE 235 HB 0.25 0.14 0.14 -0.04 1.89 2.38 1p5xA1 ILE 235 HG12 0.09 -0.07 0.01 -0.04 1.49 1.48 1p5xA1 ILE 235 HG13 0.18 0.22 0.08 -0.04 1.21 1.66 1p5xA1 ILE 235 HG23 0.35 -0.03 -0.12 -0.04 0.93 1.09 1p5xA1 ILE 235 HD13 0.11 -0.02 -0.08 -0.04 0.88 0.84 1p5xA1 GLN 236 H 0.33 0.59 -0.15 -0.55 8.47 8.69 1p5xA1 GLN 236 HA 0.30 -0.03 0.37 -0.75 4.36 4.25 1p5xA1 GLN 236 HB2 0.46 0.02 0.08 -0.04 2.15 2.66 1p5xA1 GLN 236 HB3 0.51 0.15 0.16 -0.04 2.02 2.79 1p5xA1 GLN 236 HG2 0.22 -0.04 -0.04 -0.04 2.40 2.50 1p5xA1 GLN 236 HG3 0.18 -0.00 -0.19 -0.04 2.39 2.34 1p5xA1 GLN 236 HE21 -0.19 0.04 -0.06 -0.04 6.97 6.72 1p5xA1 GLN 236 HE22 -0.16 0.02 -0.07 -0.04 7.69 7.44 1p5xA1 LEU 237 H 0.08 0.55 -0.20 -0.55 8.37 8.26 1p5xA1 LEU 237 HA 0.09 -0.01 0.40 -0.75 4.35 4.08 1p5xA1 LEU 237 HB2 -0.22 -0.01 0.12 -0.04 1.64 1.49 1p5xA1 LEU 237 HB3 -0.37 0.17 0.18 -0.04 1.64 1.57 1p5xA1 LEU 237 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 1p5xA1 LEU 237 HD13 0.11 -0.01 0.05 -0.04 0.93 1.04 1p5xA1 LEU 237 HD23 -0.73 0.00 -0.14 -0.04 0.89 -0.01 1p5xA1 TRP 238 H 0.17 0.51 -0.19 -0.55 7.97 7.91 1p5xA1 TRP 238 HA -0.21 -0.00 0.39 -0.75 4.62 4.05 1p5xA1 TRP 238 HB2 -0.46 0.06 0.16 -0.04 3.23 2.94 1p5xA1 TRP 238 HB3 -0.41 0.13 0.18 -0.04 3.23 3.09 1p5xA1 TRP 238 HD1 -2.33 -0.02 0.05 -0.04 7.22 4.88 1p5xA1 TRP 238 HE1 -0.81 0.06 0.02 -0.04 10.20 9.43 1p5xA1 TRP 238 HE3 -1.67 0.05 -0.12 -0.04 7.59 5.81 1p5xA1 TRP 238 HZ2 -0.63 0.07 -0.47 -0.04 7.44 6.36 1p5xA1 TRP 238 HZ3 -1.56 -0.01 -0.10 -0.04 7.13 5.41 1p5xA1 TRP 238 HH2 -1.21 -0.04 -0.14 -0.04 7.19 5.77 1p5xA1 PHE 239 H 0.28 0.52 -0.07 -0.55 8.34 8.51 1p5xA1 PHE 239 HA -0.36 -0.00 0.45 -0.75 4.62 3.95 1p5xA1 PHE 239 HB2 0.08 0.11 0.15 -0.04 3.15 3.45 1p5xA1 PHE 239 HB3 0.01 -0.02 -0.02 -0.04 3.06 3.00 1p5xA1 PHE 239 HD2 0.09 0.07 -0.03 -0.04 7.28 7.38 1p5xA1 PHE 239 HE2 0.28 -0.01 -0.04 -0.04 7.38 7.57 1p5xA1 PHE 239 HZ 0.50 -0.02 -0.03 -0.04 7.32 7.73 1p5xA1 ASP 240 H 0.10 0.60 -0.11 -0.55 8.40 8.45 1p5xA1 ASP 240 HA 0.02 0.01 0.38 -0.75 4.63 4.29 1p5xA1 ASP 240 HB2 0.05 0.10 0.15 -0.04 2.71 2.96 1p5xA1 ASP 240 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 1p5xA1 THR 241 H -0.19 0.37 -0.42 -0.55 8.28 7.48 1p5xA1 THR 241 HA -0.25 0.12 0.65 -0.75 4.39 4.15 1p5xA1 THR 241 HB -0.63 0.07 0.19 -0.04 4.32 3.91 1p5xA1 THR 241 HG23 -0.84 -0.04 -0.06 -0.04 1.22 0.24 1p5xA1 TYR 242 H -0.53 0.53 0.13 -0.55 8.29 7.88 1p5xA1 TYR 242 HA -0.21 0.19 0.98 -0.75 4.56 4.76 1p5xA1 TYR 242 HB2 -1.31 0.05 0.07 -0.04 3.06 1.82 1p5xA1 TYR 242 HB3 -0.39 -0.00 0.16 -0.04 2.98 2.71 1p5xA1 TYR 242 HD2 -0.98 0.09 0.03 -0.04 7.15 6.25 1p5xA1 TYR 242 HE2 -0.25 -0.01 -0.03 -0.04 6.85 6.51 1p5xA1 GLY 243 H -0.13 0.57 -0.07 -0.55 8.43 8.25 1p5xA1 GLY 243 HA2 0.34 0.01 0.43 -0.51 4.01 4.27 1p5xA1 GLY 243 HA3 0.14 0.07 0.36 -0.51 4.01 4.07 1p5xA1 ASP 244 H 0.00 0.07 -1.02 -0.55 8.40 6.91 1p5xA1 ASP 244 HA -0.00 -0.01 0.24 -0.75 4.63 4.10 1p5xA1 ASP 244 HB2 0.03 0.29 0.32 -0.04 2.71 3.31 1p5xA1 ASP 244 HB3 0.01 -0.08 0.14 -0.04 2.70 2.73 1p5xA1 ARG 245 H -0.04 0.36 -0.08 -0.55 8.46 8.14 1p5xA1 ARG 245 HA -0.02 0.02 0.14 -0.75 4.34 3.73 1p5xA1 ARG 245 HB2 -0.01 -0.07 0.10 -0.04 1.90 1.88 1p5xA1 ARG 245 HB3 -0.00 0.41 0.13 -0.04 1.80 2.30 1p5xA1 ARG 245 HG2 -0.00 0.01 -0.33 -0.04 1.67 1.30 1p5xA1 ARG 245 HG3 -0.03 0.19 -0.03 -0.04 1.67 1.76 1p5xA1 ARG 245 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 1p5xA1 ARG 245 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13