============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 20 0.900 1.335 54.070 49.325 -99.200 -91.000 HIS 22 0.900 4.271 51.645 53.078 -99.200 -91.000 PHE 25 1.000 3.177 49.222 57.830 -99.200 -91.000 TYR 27 0.840 -0.505 46.675 59.945 -99.200 -91.000 TYR 30 0.840 7.511 48.749 64.749 -99.200 -91.000 PHE 39 1.000 15.699 46.701 60.734 -99.200 -91.000 HIS 41 0.900 21.534 47.661 59.248 -99.200 -91.000 PHE 77 1.000 16.946 49.151 56.008 -99.200 -91.000 PHE 95 1.000 2.341 60.881 64.201 -99.200 -91.000 TYR 96 0.840 -2.208 53.562 58.579 -99.200 -91.000 TYR 97 0.840 -6.988 53.976 59.110 -99.200 -91.000 TYR 105 0.840 3.462 62.969 71.125 -99.200 -91.000 PHE 106 1.000 1.375 65.028 67.121 -99.200 -91.000 PHE 108 1.000 -0.283 64.349 76.870 -99.200 -91.000 TYR 120 0.840 3.380 75.198 59.866 -99.200 -91.000 TYR 152 0.840 -4.951 61.359 65.275 -99.200 -91.000 PHE 156 1.000 -1.760 64.024 62.356 -99.200 -91.000 PHE 157 1.000 -6.709 64.754 55.046 -99.200 -91.000 HIS 174 0.900 -4.985 54.217 54.364 -99.200 -91.000 HIS 202 0.900 -3.821 53.142 49.900 -99.200 -91.000 TYR 211 0.840 -14.370 56.807 45.620 -99.200 -91.000 HIS 212 0.900 -12.305 54.986 40.730 -99.200 -91.000 HIS 218 0.900 -13.012 67.976 44.262 -99.200 -91.000 PHE 224 1.000 -7.129 52.954 39.473 -99.200 -91.000 TYR 253 0.840 -10.971 61.341 33.899 -99.200 -91.000 HIS 261 0.900 3.985 47.084 42.379 -99.200 -91.000 TRP 265 1.040 10.131 46.954 48.785 -99.200 -91.000 TRP6 265 1.020 11.888 48.271 47.897 -99.200 -91.000 HIS 266 0.900 13.142 42.808 56.964 -99.200 -91.000 TRP 267 1.040 5.744 42.256 56.242 -99.200 -91.000 TRP6 267 1.020 3.647 43.157 56.855 -99.200 -91.000 TRP 285 1.040 0.887 43.783 48.452 -99.200 -91.000 TRP6 285 1.020 1.058 43.414 50.784 -99.200 -91.000 HIS 286 0.900 5.854 40.555 42.623 -99.200 -91.000 HIS 289 0.900 0.845 42.240 39.678 -99.200 -91.000 PHE 320 1.000 5.388 61.729 43.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3htwA1 THR 102 HA 0.02 -0.18 0.32 -0.75 4.39 3.79 3htwA1 THR 102 HB 0.01 0.10 -0.16 -0.04 4.32 4.23 3htwA1 THR 102 HG23 0.01 -0.07 -0.02 -0.04 1.22 1.10 3htwA1 ALA 103 H 0.03 0.23 0.22 -0.55 8.40 8.33 3htwA1 ALA 103 HA 0.05 0.27 0.72 -0.75 4.34 4.62 3htwA1 ALA 103 HB3 0.05 -0.03 -0.04 -0.04 1.41 1.35 3htwA1 GLN 104 H 0.03 0.26 0.22 -0.55 8.47 8.43 3htwA1 GLN 104 HA 0.00 0.06 0.74 -0.75 4.36 4.41 3htwA1 GLN 104 HB2 0.01 0.10 0.03 -0.04 2.15 2.25 3htwA1 GLN 104 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 3htwA1 GLN 104 HG2 0.00 0.09 -0.15 -0.04 2.40 2.30 3htwA1 GLN 104 HG3 -0.00 0.02 -0.24 -0.04 2.39 2.12 3htwA1 GLN 104 HE21 -0.00 -0.10 -0.01 -0.04 6.97 6.81 3htwA1 GLN 104 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 3htwA1 THR 105 H -0.01 0.60 0.13 -0.55 8.28 8.46 3htwA1 THR 105 HA -0.03 0.14 0.92 -0.75 4.39 4.66 3htwA1 THR 105 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 3htwA1 THR 105 HG23 -0.02 0.03 -0.21 -0.04 1.22 0.98 3htwA1 VAL 106 H -0.04 0.66 0.36 -0.55 8.24 8.67 3htwA1 VAL 106 HA -0.02 0.10 0.45 -0.75 4.13 3.90 3htwA1 VAL 106 HB -0.03 -0.02 0.12 -0.04 2.12 2.15 3htwA1 VAL 106 HG13 -0.05 0.00 -0.02 -0.04 0.97 0.87 3htwA1 VAL 106 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.74 3htwA1 THR 107 H -0.02 0.07 -0.48 -0.55 8.28 7.29 3htwA1 THR 107 HA -0.01 0.20 0.94 -0.75 4.39 4.76 3htwA1 THR 107 HB -0.01 0.00 0.13 -0.04 4.32 4.39 3htwA1 THR 107 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.00 3htwA1 GLY 108 H -0.01 0.47 -0.12 -0.55 8.43 8.22 3htwA1 GLY 108 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 3htwA1 GLY 108 HA3 -0.00 0.22 0.96 -0.51 4.01 4.68 3htwA1 ALA 109 H 0.00 0.08 0.17 -0.55 8.40 8.10 3htwA1 ALA 109 HA 0.00 0.34 0.78 -0.75 4.34 4.71 3htwA1 ALA 109 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 3htwA1 VAL 110 H 0.01 0.72 0.31 -0.55 8.24 8.73 3htwA1 VAL 110 HA 0.01 0.10 0.81 -0.75 4.13 4.29 3htwA1 VAL 110 HB 0.01 -0.03 -0.03 -0.04 2.12 2.02 3htwA1 VAL 110 HG13 -0.00 0.03 -0.24 -0.04 0.97 0.71 3htwA1 VAL 110 HG23 0.01 0.02 -0.22 -0.04 0.95 0.73 3htwA1 ALA 111 H 0.01 0.10 0.12 -0.55 8.40 8.08 3htwA1 ALA 111 HA 0.01 0.21 0.57 -0.75 4.34 4.38 3htwA1 ALA 111 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 3htwA1 ALA 112 H 0.02 0.30 0.24 -0.55 8.40 8.41 3htwA1 ALA 112 HA 0.04 0.12 0.40 -0.75 4.34 4.14 3htwA1 ALA 112 HB3 0.03 0.07 0.15 -0.04 1.41 1.61 3htwA1 ALA 113 H 0.02 0.02 -0.37 -0.55 8.40 7.52 3htwA1 ALA 113 HA 0.02 0.09 0.38 -0.75 4.34 4.08 3htwA1 ALA 113 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 3htwA1 GLN 114 H 0.02 0.58 -0.28 -0.55 8.47 8.23 3htwA1 GLN 114 HA 0.01 0.14 0.75 -0.75 4.36 4.51 3htwA1 GLN 114 HB2 0.01 0.06 -0.04 -0.04 2.15 2.14 3htwA1 GLN 114 HB3 0.01 -0.00 0.10 -0.04 2.02 2.08 3htwA1 GLN 114 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.30 3htwA1 GLN 114 HG3 0.01 0.06 0.11 -0.04 2.39 2.53 3htwA1 GLN 114 HE21 0.00 0.05 0.03 -0.04 6.97 7.01 3htwA1 GLN 114 HE22 0.01 0.06 0.02 -0.04 7.69 7.74 3htwA1 LEU 115 H 0.02 0.35 -0.32 -0.55 8.37 7.88 3htwA1 LEU 115 HA 0.01 0.03 0.30 -0.75 4.35 3.93 3htwA1 LEU 115 HB2 0.04 0.09 0.04 -0.04 1.64 1.77 3htwA1 LEU 115 HB3 0.03 -0.01 -0.14 -0.04 1.64 1.47 3htwA1 LEU 115 HG 0.04 0.02 -0.13 -0.04 1.64 1.53 3htwA1 LEU 115 HD13 0.10 0.01 -0.17 -0.04 0.93 0.83 3htwA1 LEU 115 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.65 3htwA1 GLY 116 H 0.02 0.07 -0.21 -0.55 8.43 7.76 3htwA1 GLY 116 HA2 0.02 -0.05 0.27 -0.51 4.01 3.74 3htwA1 GLY 116 HA3 0.02 0.07 0.36 -0.51 4.01 3.95 3htwA1 ALA 117 H 0.02 0.13 0.23 -0.55 8.40 8.24 3htwA1 ALA 117 HA 0.03 0.22 0.44 -0.75 4.34 4.28 3htwA1 ALA 117 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 3htwA1 THR 118 H 0.04 0.54 0.41 -0.55 8.28 8.73 3htwA1 THR 118 HA 0.02 0.26 1.02 -0.75 4.39 4.94 3htwA1 THR 118 HB 0.06 -0.01 0.02 -0.04 4.32 4.35 3htwA1 THR 118 HG23 -0.09 -0.06 -0.46 -0.04 1.22 0.56 3htwA1 LEU 119 H 0.02 0.59 0.28 -0.55 8.37 8.72 3htwA1 LEU 119 HA 0.06 0.24 0.90 -0.75 4.35 4.80 3htwA1 LEU 119 HB2 0.11 0.00 0.27 -0.04 1.64 1.99 3htwA1 LEU 119 HB3 0.15 -0.18 0.12 -0.04 1.64 1.68 3htwA1 LEU 119 HG 0.12 0.08 -0.06 -0.04 1.64 1.74 3htwA1 LEU 119 HD13 0.27 -0.00 0.05 -0.04 0.93 1.21 3htwA1 LEU 119 HD23 0.12 -0.00 0.05 -0.04 0.89 1.02 3htwA1 PRO 120 HA -0.19 0.11 0.43 -0.51 4.44 4.28 3htwA1 PRO 120 HB2 0.27 0.02 -0.05 -0.04 2.28 2.48 3htwA1 PRO 120 HB3 0.24 0.11 -0.05 -0.04 2.02 2.28 3htwA1 PRO 120 HG2 0.14 -0.10 -0.26 -0.04 2.03 1.76 3htwA1 PRO 120 HG3 0.14 0.00 -0.11 -0.04 2.03 2.02 3htwA1 PRO 120 HD2 0.06 0.13 0.23 -0.04 3.68 4.07 3htwA1 PRO 120 HD3 0.07 0.40 0.15 -0.04 3.65 4.23 3htwA1 HIS 121 H 0.10 0.01 -0.40 -0.55 8.41 7.57 3htwA1 HIS 121 HA -0.10 0.27 0.56 -0.75 4.63 4.61 3htwA1 HIS 121 HB2 0.04 0.15 -0.30 -0.04 3.26 3.11 3htwA1 HIS 121 HB3 0.07 -0.14 0.04 -0.04 3.20 3.13 3htwA1 HIS 121 HD2 0.02 0.04 -0.08 -0.04 6.97 6.91 3htwA1 HIS 121 HE1 0.47 -0.01 -0.16 -0.04 7.75 8.00 3htwA1 GLU 122 H -0.25 0.63 0.31 -0.55 8.60 8.74 3htwA1 GLU 122 HA 0.02 0.03 0.73 -0.75 4.29 4.32 3htwA1 GLU 122 HB2 -0.16 0.04 -0.14 -0.04 2.09 1.79 3htwA1 GLU 122 HB3 0.04 0.00 0.03 -0.04 1.99 2.03 3htwA1 GLU 122 HG2 0.10 -0.10 -0.51 -0.04 2.34 1.79 3htwA1 GLU 122 HG3 0.24 0.11 -0.07 -0.04 2.34 2.58 3htwA1 HIS 123 H -0.26 0.61 0.08 -0.55 8.41 8.30 3htwA1 HIS 123 HA -0.31 0.03 0.89 -0.75 4.63 4.48 3htwA1 HIS 123 HB2 -0.32 0.13 0.05 -0.04 3.26 3.07 3htwA1 HIS 123 HB3 -0.22 0.10 -0.18 -0.04 3.20 2.85 3htwA1 HIS 123 HD2 -0.07 0.16 -0.35 -0.04 6.97 6.66 3htwA1 HIS 123 HE1 -0.06 0.16 -0.66 -0.04 7.75 7.15 3htwA1 VAL 124 H -0.50 0.14 0.05 -0.55 8.24 7.38 3htwA1 VAL 124 HA -1.25 0.06 0.47 -0.75 4.13 2.67 3htwA1 VAL 124 HB -0.22 -0.06 0.11 -0.04 2.12 1.91 3htwA1 VAL 124 HG13 0.12 0.02 -0.13 -0.04 0.97 0.93 3htwA1 VAL 124 HG23 -0.97 0.02 -0.04 -0.04 0.95 -0.08 3htwA1 ILE 125 H -0.12 0.12 0.02 -0.55 8.25 7.72 3htwA1 ILE 125 HA -0.04 0.43 0.90 -0.75 4.18 4.71 3htwA1 ILE 125 HB -0.12 0.05 0.01 -0.04 1.89 1.78 3htwA1 ILE 125 HG12 -0.05 -0.15 -0.02 -0.04 1.49 1.23 3htwA1 ILE 125 HG13 -0.18 0.06 -0.32 -0.04 1.21 0.72 3htwA1 ILE 125 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 3htwA1 ILE 125 HD13 -0.38 0.00 -0.08 -0.04 0.88 0.38 3htwA1 PHE 126 H -0.22 0.47 0.24 -0.55 8.34 8.27 3htwA1 PHE 126 HA -0.39 0.23 0.58 -0.75 4.62 4.28 3htwA1 PHE 126 HB2 -0.52 0.05 -0.23 -0.04 3.15 2.40 3htwA1 PHE 126 HB3 -0.79 -0.03 -0.14 -0.04 3.06 2.06 3htwA1 PHE 126 HD2 -0.76 -0.02 -0.17 -0.04 7.28 6.29 3htwA1 PHE 126 HE2 -1.15 -0.06 -0.12 -0.04 7.38 6.01 3htwA1 PHE 126 HZ -0.61 -0.06 -0.11 -0.04 7.32 6.51 3htwA1 GLY 127 H -1.50 0.67 0.14 -0.55 8.43 7.19 3htwA1 GLY 127 HA2 -0.43 0.18 0.70 -0.51 4.01 3.95 3htwA1 GLY 127 HA3 -1.10 -0.04 0.20 -0.51 4.01 2.56 3htwA1 TYR 128 H 0.05 0.18 0.08 -0.55 8.29 8.06 3htwA1 TYR 128 HA -0.09 0.12 0.58 -0.75 4.56 4.41 3htwA1 TYR 128 HB2 0.18 -0.03 0.10 -0.04 3.06 3.28 3htwA1 TYR 128 HB3 0.14 0.12 0.02 -0.04 2.98 3.21 3htwA1 TYR 128 HD2 0.33 0.03 0.04 -0.04 7.15 7.52 3htwA1 TYR 128 HE2 0.41 -0.01 -0.03 -0.04 6.85 7.18 3htwA1 PRO 129 HA 0.04 -0.05 0.51 -0.51 4.44 4.44 3htwA1 PRO 129 HB2 0.08 0.10 0.06 -0.04 2.28 2.47 3htwA1 PRO 129 HB3 0.04 -0.10 0.07 -0.04 2.02 1.99 3htwA1 PRO 129 HG2 0.14 0.04 0.17 -0.04 2.03 2.34 3htwA1 PRO 129 HG3 0.03 0.25 0.17 -0.04 2.03 2.44 3htwA1 PRO 129 HD2 0.30 0.18 0.27 -0.04 3.68 4.38 3htwA1 PRO 129 HD3 0.03 0.14 0.27 -0.04 3.65 4.06 3htwA1 GLY 130 H -0.12 0.05 0.20 -0.55 8.43 8.01 3htwA1 GLY 130 HA2 -0.08 -0.02 0.36 -0.51 4.01 3.76 3htwA1 GLY 130 HA3 0.00 0.29 0.79 -0.51 4.01 4.58 3htwA1 TYR 131 H 0.12 0.63 -0.01 -0.55 8.29 8.48 3htwA1 TYR 131 HA 0.02 0.08 0.31 -0.75 4.56 4.21 3htwA1 TYR 131 HB2 0.02 0.07 -0.17 -0.04 3.06 2.93 3htwA1 TYR 131 HB3 0.01 0.17 0.03 -0.04 2.98 3.15 3htwA1 TYR 131 HD2 -0.09 0.19 -0.42 -0.04 7.15 6.78 3htwA1 TYR 131 HE2 -0.16 0.01 -0.18 -0.04 6.85 6.47 3htwA1 ALA 132 H -1.05 0.01 -0.33 -0.55 8.40 6.48 3htwA1 ALA 132 HA -0.30 0.14 0.37 -0.75 4.34 3.80 3htwA1 ALA 132 HB3 -0.49 0.01 0.02 -0.04 1.41 0.90 3htwA1 GLY 133 H -0.17 0.40 -0.29 -0.55 8.43 7.82 3htwA1 GLY 133 HA2 -0.07 0.07 0.54 -0.51 4.01 4.04 3htwA1 GLY 133 HA3 -0.07 0.04 0.32 -0.51 4.01 3.80 3htwA1 ASP 134 H -0.03 0.43 -0.47 -0.55 8.40 7.79 3htwA1 ASP 134 HA 0.01 0.10 0.67 -0.75 4.63 4.65 3htwA1 ASP 134 HB2 0.03 0.00 0.02 -0.04 2.71 2.72 3htwA1 ASP 134 HB3 0.06 0.12 0.15 -0.04 2.70 2.99 3htwA1 VAL 135 H -0.01 0.27 -0.63 -0.55 8.24 7.32 3htwA1 VAL 135 HA 0.06 0.19 0.17 -0.75 4.13 3.79 3htwA1 VAL 135 HB -0.00 0.16 0.10 -0.04 2.12 2.34 3htwA1 VAL 135 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.88 3htwA1 VAL 135 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 3htwA1 THR 136 H 0.01 0.10 -0.23 -0.55 8.28 7.62 3htwA1 THR 136 HA 0.02 0.10 0.40 -0.75 4.39 4.16 3htwA1 THR 136 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 3htwA1 THR 136 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 3htwA1 LEU 137 H 0.02 0.06 -0.19 -0.55 8.37 7.72 3htwA1 LEU 137 HA 0.02 0.21 0.86 -0.75 4.35 4.69 3htwA1 LEU 137 HB2 0.02 -0.00 0.00 -0.04 1.64 1.62 3htwA1 LEU 137 HB3 0.02 0.02 0.11 -0.04 1.64 1.74 3htwA1 LEU 137 HG 0.01 -0.10 -0.11 -0.04 1.64 1.40 3htwA1 LEU 137 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 3htwA1 LEU 137 HD23 0.01 0.04 -0.09 -0.04 0.89 0.81 3htwA1 GLY 138 H 0.05 0.22 -0.33 -0.55 8.43 7.83 3htwA1 GLY 138 HA2 0.06 0.22 0.73 -0.51 4.01 4.51 3htwA1 GLY 138 HA3 0.07 -0.16 0.14 -0.51 4.01 3.55 3htwA1 PRO 139 HA 0.12 0.02 0.57 -0.51 4.44 4.63 3htwA1 PRO 139 HB2 0.07 -0.03 -0.07 -0.04 2.28 2.21 3htwA1 PRO 139 HB3 0.06 0.14 0.09 -0.04 2.02 2.26 3htwA1 PRO 139 HG2 0.05 -0.05 -0.10 -0.04 2.03 1.89 3htwA1 PRO 139 HG3 0.04 0.03 -0.04 -0.04 2.03 2.02 3htwA1 PRO 139 HD2 0.05 0.20 -0.41 -0.04 3.68 3.49 3htwA1 PRO 139 HD3 0.05 0.21 -0.47 -0.04 3.65 3.39 3htwA1 PHE 140 H 0.23 0.11 0.15 -0.55 8.34 8.28 3htwA1 PHE 140 HA 0.06 0.19 0.63 -0.75 4.62 4.74 3htwA1 PHE 140 HB2 0.02 0.03 0.08 -0.04 3.15 3.23 3htwA1 PHE 140 HB3 0.01 -0.04 0.16 -0.04 3.06 3.15 3htwA1 PHE 140 HD2 0.01 0.04 -0.06 -0.04 7.28 7.23 3htwA1 PHE 140 HE2 -0.20 0.02 -0.09 -0.04 7.38 7.08 3htwA1 PHE 140 HZ -1.59 0.00 -0.09 -0.04 7.32 5.61 3htwA1 ASP 141 H -0.16 0.31 0.07 -0.55 8.40 8.06 3htwA1 ASP 141 HA -0.12 0.13 0.68 -0.75 4.63 4.57 3htwA1 ASP 141 HB2 -0.04 0.16 0.05 -0.04 2.71 2.85 3htwA1 ASP 141 HB3 -0.12 0.01 0.22 -0.04 2.70 2.76 3htwA1 HIS 142 H -0.16 0.34 0.02 -0.55 8.41 8.06 3htwA1 HIS 142 HA -0.91 0.07 0.32 -0.75 4.63 3.35 3htwA1 HIS 142 HB2 -0.02 0.07 0.08 -0.04 3.26 3.35 3htwA1 HIS 142 HB3 -0.06 -0.02 0.12 -0.04 3.20 3.20 3htwA1 HIS 142 HD2 0.41 -0.00 -0.01 -0.04 6.97 7.31 3htwA1 HIS 142 HE1 0.09 0.05 -0.07 -0.04 7.75 7.79 3htwA1 ALA 143 H -0.01 0.12 -0.09 -0.55 8.40 7.87 3htwA1 ALA 143 HA -0.03 0.11 0.40 -0.75 4.34 4.06 3htwA1 ALA 143 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 3htwA1 ALA 144 H -0.15 0.07 -0.27 -0.55 8.40 7.51 3htwA1 ALA 144 HA -0.07 0.08 0.46 -0.75 4.34 4.06 3htwA1 ALA 144 HB3 -0.07 0.03 0.08 -0.04 1.41 1.42 3htwA1 ALA 145 H -0.47 0.54 -0.09 -0.55 8.40 7.83 3htwA1 ALA 145 HA -0.57 0.07 0.47 -0.75 4.34 3.55 3htwA1 ALA 145 HB3 -0.89 0.01 0.03 -0.04 1.41 0.52 3htwA1 LEU 146 H -0.18 0.61 -0.08 -0.55 8.37 8.17 3htwA1 LEU 146 HA 0.09 0.01 0.34 -0.75 4.35 4.03 3htwA1 LEU 146 HB2 -0.18 -0.00 0.08 -0.04 1.64 1.50 3htwA1 LEU 146 HB3 -0.09 0.07 0.12 -0.04 1.64 1.69 3htwA1 LEU 146 HG -0.05 0.03 -0.22 -0.04 1.64 1.35 3htwA1 LEU 146 HD13 -0.20 -0.00 -0.08 -0.04 0.93 0.61 3htwA1 LEU 146 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 3htwA1 ALA 147 H -0.06 0.45 -0.20 -0.55 8.40 8.04 3htwA1 ALA 147 HA -0.02 0.04 0.41 -0.75 4.34 4.02 3htwA1 ALA 147 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3htwA1 SER 148 H -0.01 0.57 -0.08 -0.55 8.46 8.39 3htwA1 SER 148 HA 0.00 -0.00 0.43 -0.75 4.49 4.17 3htwA1 SER 148 HB2 0.05 -0.00 0.17 -0.04 3.95 4.13 3htwA1 SER 148 HB3 0.07 0.05 0.23 -0.04 3.93 4.25 3htwA1 CYS 149 H 0.12 0.78 -0.03 -0.55 8.50 8.81 3htwA1 CYS 149 HA 0.25 -0.00 0.41 -0.75 4.58 4.48 3htwA1 CYS 149 HB2 0.20 0.07 0.07 -0.04 2.97 3.27 3htwA1 CYS 149 HB3 0.39 -0.09 -0.01 -0.04 2.97 3.22 3htwA1 THR 150 H 0.02 0.59 -0.25 -0.55 8.28 8.10 3htwA1 THR 150 HA 0.01 0.03 0.45 -0.75 4.39 4.14 3htwA1 THR 150 HB -0.02 -0.01 0.01 -0.04 4.32 4.26 3htwA1 THR 150 HG23 -0.05 0.03 0.04 -0.04 1.22 1.21 3htwA1 GLU 151 H -0.03 0.53 -0.14 -0.55 8.60 8.41 3htwA1 GLU 151 HA -0.06 0.04 0.50 -0.75 4.29 4.01 3htwA1 GLU 151 HB2 -0.06 0.15 0.20 -0.04 2.09 2.33 3htwA1 GLU 151 HB3 -0.07 -0.07 0.03 -0.04 1.99 1.83 3htwA1 GLU 151 HG2 -0.03 0.20 0.10 -0.04 2.34 2.56 3htwA1 GLU 151 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.22 3htwA1 THR 152 H -0.15 0.52 -0.12 -0.55 8.28 7.97 3htwA1 THR 152 HA -0.34 -0.01 0.41 -0.75 4.39 3.70 3htwA1 THR 152 HB -0.63 0.13 0.17 -0.04 4.32 3.94 3htwA1 THR 152 HG23 -1.70 -0.03 -0.10 -0.04 1.22 -0.65 3htwA1 ALA 153 H -0.19 0.57 -0.17 -0.55 8.40 8.07 3htwA1 ALA 153 HA -0.13 -0.02 0.34 -0.75 4.34 3.77 3htwA1 ALA 153 HB3 0.09 0.03 0.07 -0.04 1.41 1.57 3htwA1 ARG 154 H -0.08 0.57 -0.17 -0.55 8.46 8.22 3htwA1 ARG 154 HA -0.04 0.06 0.45 -0.75 4.34 4.06 3htwA1 ARG 154 HB2 -0.06 0.09 0.19 -0.04 1.90 2.08 3htwA1 ARG 154 HB3 -0.04 -0.07 0.03 -0.04 1.80 1.68 3htwA1 ARG 154 HG2 -0.03 0.01 0.08 -0.04 1.67 1.70 3htwA1 ARG 154 HG3 -0.03 0.19 0.09 -0.04 1.67 1.88 3htwA1 ARG 154 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 3htwA1 ARG 154 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 3htwA1 ALA 155 H -0.13 0.48 -0.25 -0.55 8.40 7.95 3htwA1 ALA 155 HA -0.07 0.00 0.44 -0.75 4.34 3.96 3htwA1 ALA 155 HB3 -0.13 0.03 0.09 -0.04 1.41 1.35 3htwA1 LEU 156 H -0.13 0.43 -0.23 -0.55 8.37 7.89 3htwA1 LEU 156 HA -0.03 -0.03 0.47 -0.75 4.35 4.00 3htwA1 LEU 156 HB2 -0.03 0.19 0.12 -0.04 1.64 1.89 3htwA1 LEU 156 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.56 3htwA1 LEU 156 HG -0.24 0.12 -0.03 -0.04 1.64 1.46 3htwA1 LEU 156 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.90 3htwA1 LEU 156 HD23 0.00 -0.05 -0.03 -0.04 0.89 0.77 3htwA1 LEU 157 H -0.03 0.50 -0.09 -0.55 8.37 8.21 3htwA1 LEU 157 HA 0.00 0.26 0.38 -0.75 4.35 4.24 3htwA1 LEU 157 HB2 -0.02 0.09 0.17 -0.04 1.64 1.84 3htwA1 LEU 157 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 3htwA1 LEU 157 HG 0.00 0.09 0.03 -0.04 1.64 1.72 3htwA1 LEU 157 HD13 -0.01 -0.07 -0.12 -0.04 0.93 0.70 3htwA1 LEU 157 HD23 0.01 0.04 -0.06 -0.04 0.89 0.84 3htwA1 ALA 158 H -0.03 0.44 -0.29 -0.55 8.40 7.97 3htwA1 ALA 158 HA -0.01 0.00 0.38 -0.75 4.34 3.96 3htwA1 ALA 158 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3htwA1 ARG 159 H -0.01 0.34 -0.40 -0.55 8.46 7.85 3htwA1 ARG 159 HA 0.01 0.03 0.51 -0.75 4.34 4.13 3htwA1 ARG 159 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 3htwA1 ARG 159 HB3 0.02 -0.11 0.16 -0.04 1.80 1.82 3htwA1 ARG 159 HG2 -0.01 0.44 0.15 -0.04 1.67 2.21 3htwA1 ARG 159 HG3 0.02 -0.14 0.06 -0.04 1.67 1.56 3htwA1 ARG 159 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.16 3htwA1 ARG 159 HD3 0.00 0.03 -0.09 -0.04 3.22 3.11 3htwA1 GLY 160 H 0.00 0.58 -0.54 -0.55 8.43 7.92 3htwA1 GLY 160 HA2 0.01 0.03 0.27 -0.51 4.01 3.82 3htwA1 GLY 160 HA3 0.01 0.03 0.60 -0.51 4.01 4.14 3htwA1 ILE 161 H 0.02 0.36 -0.24 -0.55 8.25 7.84 3htwA1 ILE 161 HA 0.03 0.06 0.56 -0.75 4.18 4.07 3htwA1 ILE 161 HB 0.04 0.01 0.00 -0.04 1.89 1.90 3htwA1 ILE 161 HG12 0.05 -0.00 -0.17 -0.04 1.49 1.32 3htwA1 ILE 161 HG13 0.04 0.04 -0.20 -0.04 1.21 1.05 3htwA1 ILE 161 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.71 3htwA1 ILE 161 HD13 0.08 -0.04 -0.01 -0.04 0.88 0.86 3htwA1 GLN 162 H 0.02 0.48 0.32 -0.55 8.47 8.75 3htwA1 GLN 162 HA 0.02 0.11 0.89 -0.75 4.36 4.63 3htwA1 GLN 162 HB2 0.02 0.11 0.14 -0.04 2.15 2.37 3htwA1 GLN 162 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 3htwA1 GLN 162 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.33 3htwA1 GLN 162 HG3 0.01 0.01 -0.19 -0.04 2.39 2.19 3htwA1 GLN 162 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.85 3htwA1 GLN 162 HE22 0.01 -0.00 0.00 -0.04 7.69 7.65 3htwA1 THR 163 H 0.02 0.35 0.23 -0.55 8.28 8.32 3htwA1 THR 163 HA 0.00 0.30 1.10 -0.75 4.39 5.04 3htwA1 THR 163 HB -0.02 0.01 -0.07 -0.04 4.32 4.21 3htwA1 THR 163 HG23 -0.08 -0.05 -0.29 -0.04 1.22 0.76 3htwA1 VAL 164 H -0.03 0.73 0.35 -0.55 8.24 8.74 3htwA1 VAL 164 HA -0.02 0.17 0.96 -0.75 4.13 4.49 3htwA1 VAL 164 HB -0.00 0.01 0.03 -0.04 2.12 2.11 3htwA1 VAL 164 HG13 -0.11 -0.04 -0.28 -0.04 0.97 0.50 3htwA1 VAL 164 HG23 0.25 -0.00 -0.19 -0.04 0.95 0.96 3htwA1 VAL 165 H -0.15 0.61 0.19 -0.55 8.24 8.34 3htwA1 VAL 165 HA -0.24 0.09 0.87 -0.75 4.13 4.10 3htwA1 VAL 165 HB -0.29 -0.09 -0.06 -0.04 2.12 1.64 3htwA1 VAL 165 HG13 -0.26 -0.01 -0.33 -0.04 0.97 0.33 3htwA1 VAL 165 HG23 -0.87 0.02 -0.18 -0.04 0.95 -0.11 3htwA1 ASP 166 H -0.20 0.78 0.24 -0.55 8.40 8.67 3htwA1 ASP 166 HA -0.35 0.20 0.67 -0.75 4.63 4.39 3htwA1 ASP 166 HB2 -0.26 -0.01 0.06 -0.04 2.71 2.45 3htwA1 ASP 166 HB3 -0.18 0.09 0.29 -0.04 2.70 2.86 3htwA1 ALA 167 H -0.59 0.48 0.25 -0.55 8.40 7.99 3htwA1 ALA 167 HA -0.21 0.21 0.52 -0.75 4.34 4.11 3htwA1 ALA 167 HB3 -0.74 0.02 -0.02 -0.04 1.41 0.63 3htwA1 THR 168 H -0.06 0.05 -0.35 -0.55 8.28 7.37 3htwA1 THR 168 HA 0.23 0.09 0.28 -0.75 4.39 4.24 3htwA1 THR 168 HB -0.01 -0.10 0.02 -0.04 4.32 4.18 3htwA1 THR 168 HG23 -0.04 0.03 -0.25 -0.04 1.22 0.92 3htwA1 PRO 169 HA -0.01 0.18 0.21 -0.51 4.44 4.30 3htwA1 PRO 169 HB2 -0.08 -0.19 -0.04 -0.04 2.28 1.94 3htwA1 PRO 169 HB3 0.02 -0.05 -0.24 -0.04 2.02 1.71 3htwA1 PRO 169 HG2 -0.04 -0.07 -0.05 -0.04 2.03 1.83 3htwA1 PRO 169 HG3 0.12 0.22 -0.14 -0.04 2.03 2.19 3htwA1 PRO 169 HD2 -0.02 0.02 0.12 -0.04 3.68 3.76 3htwA1 PRO 169 HD3 0.11 0.36 0.19 -0.04 3.65 4.26 3htwA1 ASN 170 H -0.11 0.87 0.37 -0.55 8.53 9.11 3htwA1 ASN 170 HA -0.12 0.11 0.45 -0.75 4.76 4.45 3htwA1 ASN 170 HB2 -0.53 -0.05 0.14 -0.04 2.88 2.40 3htwA1 ASN 170 HB3 -0.14 -0.02 0.08 -0.04 2.79 2.67 3htwA1 ASN 170 HD21 0.17 0.05 0.08 -0.04 7.03 7.28 3htwA1 ASN 170 HD22 0.30 -0.02 0.04 -0.04 7.74 8.02 3htwA1 ASP 171 H -0.45 0.03 -0.21 -0.55 8.40 7.23 3htwA1 ASP 171 HA -0.24 0.23 0.85 -0.75 4.63 4.72 3htwA1 ASP 171 HB2 -0.11 -0.03 0.29 -0.04 2.71 2.82 3htwA1 ASP 171 HB3 -0.54 0.07 0.13 -0.04 2.70 2.31 3htwA1 CYS 172 H -0.19 0.53 -0.40 -0.55 8.50 7.89 3htwA1 CYS 172 HA -0.25 0.28 0.95 -0.75 4.58 4.80 3htwA1 CYS 172 HB2 -0.21 0.07 0.07 -0.04 2.97 2.85 3htwA1 CYS 172 HB3 -0.85 0.01 0.21 -0.04 2.97 2.30 3htwA1 GLY 173 H -0.09 0.15 -0.16 -0.55 8.43 7.77 3htwA1 GLY 173 HA2 -0.12 0.01 0.19 -0.51 4.01 3.58 3htwA1 GLY 173 HA3 -0.47 0.08 0.50 -0.51 4.01 3.62 3htwA1 ARG 174 H -0.14 0.08 -0.20 -0.55 8.46 7.64 3htwA1 ARG 174 HA -0.09 -0.00 0.24 -0.75 4.34 3.73 3htwA1 ARG 174 HB2 -0.08 0.22 -0.23 -0.04 1.90 1.77 3htwA1 ARG 174 HB3 -0.08 -0.05 0.05 -0.04 1.80 1.68 3htwA1 ARG 174 HG2 -0.05 -0.09 -0.20 -0.04 1.67 1.29 3htwA1 ARG 174 HG3 -0.05 -0.01 -0.02 -0.04 1.67 1.55 3htwA1 ARG 174 HD2 -0.03 0.11 0.03 -0.04 3.22 3.30 3htwA1 ARG 174 HD3 -0.04 0.07 -0.06 -0.04 3.22 3.16 3htwA1 ASN 175 H -0.05 0.11 0.02 -0.55 8.53 8.06 3htwA1 ASN 175 HA -0.03 0.19 0.74 -0.75 4.76 4.90 3htwA1 ASN 175 HB2 -0.15 0.25 -0.16 -0.04 2.88 2.78 3htwA1 ASN 175 HB3 0.01 -0.08 0.19 -0.04 2.79 2.87 3htwA1 ASN 175 HD21 -0.06 0.00 -0.00 -0.04 7.03 6.93 3htwA1 ASN 175 HD22 -0.28 0.08 -0.03 -0.04 7.74 7.48 3htwA1 PRO 176 HA -0.02 0.07 0.43 -0.51 4.44 4.41 3htwA1 PRO 176 HB2 -0.00 0.04 0.03 -0.04 2.28 2.30 3htwA1 PRO 176 HB3 -0.01 0.13 0.01 -0.04 2.02 2.11 3htwA1 PRO 176 HG2 -0.01 0.09 -0.01 -0.04 2.03 2.05 3htwA1 PRO 176 HG3 -0.02 0.07 -0.01 -0.04 2.03 2.02 3htwA1 PRO 176 HD2 -0.01 0.13 0.08 -0.04 3.68 3.84 3htwA1 PRO 176 HD3 -0.03 0.13 -0.23 -0.04 3.65 3.48 3htwA1 ALA 177 H 0.03 0.12 -0.25 -0.55 8.40 7.75 3htwA1 ALA 177 HA 0.02 0.17 0.39 -0.75 4.34 4.17 3htwA1 ALA 177 HB3 0.05 0.02 0.04 -0.04 1.41 1.49 3htwA1 PHE 178 H 0.19 0.13 -0.19 -0.55 8.34 7.91 3htwA1 PHE 178 HA 0.10 0.06 0.44 -0.75 4.62 4.47 3htwA1 PHE 178 HB2 0.06 -0.03 0.08 -0.04 3.15 3.22 3htwA1 PHE 178 HB3 -0.02 0.11 0.11 -0.04 3.06 3.22 3htwA1 PHE 178 HD2 0.12 -0.01 -0.09 -0.04 7.28 7.26 3htwA1 PHE 178 HE2 -0.16 0.03 -0.12 -0.04 7.38 7.09 3htwA1 PHE 178 HZ -0.09 0.04 -0.63 -0.04 7.32 6.60 3htwA1 LEU 179 H 0.06 0.45 -0.09 -0.55 8.37 8.24 3htwA1 LEU 179 HA -0.16 -0.01 0.32 -0.75 4.35 3.75 3htwA1 LEU 179 HB2 -0.05 0.16 0.10 -0.04 1.64 1.81 3htwA1 LEU 179 HB3 -0.09 0.01 -0.02 -0.04 1.64 1.50 3htwA1 LEU 179 HG -0.01 0.09 -0.02 -0.04 1.64 1.66 3htwA1 LEU 179 HD13 -0.09 0.00 -0.06 -0.04 0.93 0.74 3htwA1 LEU 179 HD23 -0.10 -0.03 -0.01 -0.04 0.89 0.71 3htwA1 ARG 180 H -0.04 0.38 -0.41 -0.55 8.46 7.84 3htwA1 ARG 180 HA -0.05 0.03 0.40 -0.75 4.34 3.96 3htwA1 ARG 180 HB2 -0.02 0.08 0.15 -0.04 1.90 2.06 3htwA1 ARG 180 HB3 -0.02 0.09 0.16 -0.04 1.80 1.99 3htwA1 ARG 180 HG2 -0.02 -0.11 -0.04 -0.04 1.67 1.46 3htwA1 ARG 180 HG3 -0.02 0.27 0.04 -0.04 1.67 1.92 3htwA1 ARG 180 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 3htwA1 ARG 180 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 3htwA1 GLU 181 H -0.10 0.39 -0.09 -0.55 8.60 8.26 3htwA1 GLU 181 HA -0.05 0.04 0.42 -0.75 4.29 3.95 3htwA1 GLU 181 HB2 -0.26 0.10 0.19 -0.04 2.09 2.08 3htwA1 GLU 181 HB3 -0.07 -0.05 0.00 -0.04 1.99 1.83 3htwA1 GLU 181 HG2 0.04 -0.01 0.04 -0.04 2.34 2.37 3htwA1 GLU 181 HG3 0.05 0.19 0.10 -0.04 2.34 2.65 3htwA1 VAL 182 H -0.34 0.48 -0.15 -0.55 8.24 7.68 3htwA1 VAL 182 HA -0.15 0.02 0.35 -0.75 4.13 3.60 3htwA1 VAL 182 HB -0.19 0.12 0.07 -0.04 2.12 2.08 3htwA1 VAL 182 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.78 3htwA1 VAL 182 HG23 -0.54 0.01 -0.05 -0.04 0.95 0.33 3htwA1 SER 183 H -0.09 0.41 -0.27 -0.55 8.46 7.96 3htwA1 SER 183 HA -0.02 0.08 0.49 -0.75 4.49 4.30 3htwA1 SER 183 HB2 -0.04 -0.06 0.11 -0.04 3.95 3.92 3htwA1 SER 183 HB3 -0.04 0.04 0.16 -0.04 3.93 4.04 3htwA1 GLU 184 H -0.05 0.62 -0.04 -0.55 8.60 8.59 3htwA1 GLU 184 HA -0.02 0.07 0.49 -0.75 4.29 4.08 3htwA1 GLU 184 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 3htwA1 GLU 184 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 3htwA1 GLU 184 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 3htwA1 GLU 184 HG3 -0.03 0.33 0.10 -0.04 2.34 2.70 3htwA1 ALA 185 H -0.04 0.45 -0.26 -0.55 8.40 8.00 3htwA1 ALA 185 HA -0.02 0.06 0.55 -0.75 4.34 4.18 3htwA1 ALA 185 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.39 3htwA1 THR 186 H -0.02 0.16 -0.35 -0.55 8.28 7.52 3htwA1 THR 186 HA -0.01 0.22 1.09 -0.75 4.39 4.93 3htwA1 THR 186 HB -0.01 -0.03 -0.02 -0.04 4.32 4.23 3htwA1 THR 186 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.09 3htwA1 GLY 187 H -0.01 0.59 0.18 -0.55 8.43 8.65 3htwA1 GLY 187 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 3htwA1 GLY 187 HA3 -0.00 0.13 0.79 -0.51 4.01 4.42 3htwA1 LEU 188 H 0.01 -0.04 -0.16 -0.55 8.37 7.63 3htwA1 LEU 188 HA 0.02 0.19 0.48 -0.75 4.35 4.29 3htwA1 LEU 188 HB2 0.04 0.01 -0.03 -0.04 1.64 1.63 3htwA1 LEU 188 HB3 0.05 -0.10 -0.02 -0.04 1.64 1.54 3htwA1 LEU 188 HG 0.06 0.14 -0.35 -0.04 1.64 1.45 3htwA1 LEU 188 HD13 0.06 0.04 -0.26 -0.04 0.93 0.73 3htwA1 LEU 188 HD23 0.26 -0.06 -0.13 -0.04 0.89 0.91 3htwA1 GLN 189 H 0.01 0.70 0.37 -0.55 8.47 9.01 3htwA1 GLN 189 HA -0.01 0.02 0.67 -0.75 4.36 4.28 3htwA1 GLN 189 HB2 -0.01 0.16 0.20 -0.04 2.15 2.46 3htwA1 GLN 189 HB3 -0.02 -0.08 -0.03 -0.04 2.02 1.85 3htwA1 GLN 189 HG2 -0.01 -0.08 -0.05 -0.04 2.40 2.22 3htwA1 GLN 189 HG3 -0.00 0.13 -0.01 -0.04 2.39 2.46 3htwA1 GLN 189 HE21 0.01 0.35 -0.06 -0.04 6.97 7.23 3htwA1 GLN 189 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.56 3htwA1 ILE 190 H -0.04 0.13 0.19 -0.55 8.25 7.99 3htwA1 ILE 190 HA -0.08 0.41 1.09 -0.75 4.18 4.85 3htwA1 ILE 190 HB -0.07 -0.07 0.05 -0.04 1.89 1.75 3htwA1 ILE 190 HG12 -0.04 0.01 -0.20 -0.04 1.49 1.22 3htwA1 ILE 190 HG13 -0.02 0.06 -0.71 -0.04 1.21 0.50 3htwA1 ILE 190 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.61 3htwA1 ILE 190 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 3htwA1 LEU 191 H -0.13 0.55 0.40 -0.55 8.37 8.64 3htwA1 LEU 191 HA -0.07 0.17 1.03 -0.75 4.35 4.73 3htwA1 LEU 191 HB2 -0.19 -0.10 0.14 -0.04 1.64 1.45 3htwA1 LEU 191 HB3 -0.10 0.06 0.03 -0.04 1.64 1.59 3htwA1 LEU 191 HG -0.05 0.23 -0.10 -0.04 1.64 1.68 3htwA1 LEU 191 HD13 -0.11 -0.05 -0.27 -0.04 0.93 0.46 3htwA1 LEU 191 HD23 -0.09 0.02 -0.06 -0.04 0.89 0.72 3htwA1 CYS 192 H -0.06 0.24 0.28 -0.55 8.50 8.41 3htwA1 CYS 192 HA -0.10 0.23 1.07 -0.75 4.58 5.02 3htwA1 CYS 192 HB2 -0.06 -0.07 0.13 -0.04 2.97 2.93 3htwA1 CYS 192 HB3 -0.07 -0.06 -0.03 -0.04 2.97 2.78 3htwA1 ALA 193 H -0.06 0.08 0.14 -0.55 8.40 8.01 3htwA1 ALA 193 HA -0.02 0.38 0.96 -0.75 4.34 4.91 3htwA1 ALA 193 HB3 -0.04 0.01 -0.18 -0.04 1.41 1.15 3htwA1 THR 194 H 0.01 0.49 0.33 -0.55 8.28 8.56 3htwA1 THR 194 HA 0.04 0.05 0.81 -0.75 4.39 4.54 3htwA1 THR 194 HB 0.02 0.04 -0.03 -0.04 4.32 4.32 3htwA1 THR 194 HG23 0.02 0.09 0.05 -0.04 1.22 1.34 3htwA1 GLY 195 H 0.13 0.14 0.21 -0.55 8.43 8.36 3htwA1 GLY 195 HA2 0.23 0.03 0.38 -0.51 4.01 4.14 3htwA1 GLY 195 HA3 0.10 0.30 0.70 -0.51 4.01 4.59 3htwA1 PHE 196 H 0.02 0.26 0.22 -0.55 8.34 8.29 3htwA1 PHE 196 HA 0.01 -0.03 0.99 -0.75 4.62 4.83 3htwA1 PHE 196 HB2 -1.13 0.02 0.10 -0.04 3.15 2.10 3htwA1 PHE 196 HB3 -0.24 0.10 0.02 -0.04 3.06 2.90 3htwA1 PHE 196 HD2 0.23 -0.04 -0.20 -0.04 7.28 7.23 3htwA1 PHE 196 HE2 0.33 0.05 0.01 -0.04 7.38 7.72 3htwA1 PHE 196 HZ 0.27 0.04 -0.02 -0.04 7.32 7.56 3htwA1 TYR 197 H 0.17 -0.03 0.11 -0.55 8.29 7.99 3htwA1 TYR 197 HA 0.06 0.21 0.42 -0.75 4.56 4.50 3htwA1 TYR 197 HB2 0.04 -0.01 0.05 -0.04 3.06 3.10 3htwA1 TYR 197 HB3 0.04 -0.06 -0.01 -0.04 2.98 2.91 3htwA1 TYR 197 HD2 0.07 0.09 -0.20 -0.04 7.15 7.07 3htwA1 TYR 197 HE2 0.08 0.06 -0.07 -0.04 6.85 6.89 3htwA1 TYR 198 H -0.52 0.13 0.04 -0.55 8.29 7.39 3htwA1 TYR 198 HA 0.02 0.25 0.38 -0.75 4.56 4.46 3htwA1 TYR 198 HB2 -0.03 -0.15 -0.22 -0.04 3.06 2.62 3htwA1 TYR 198 HB3 -0.22 0.09 -0.26 -0.04 2.98 2.56 3htwA1 TYR 198 HD2 -0.94 -0.04 -0.08 -0.04 7.15 6.05 3htwA1 TYR 198 HE2 -0.17 0.07 -0.03 -0.04 6.85 6.68 3htwA1 GLU 199 H 0.21 0.11 0.13 -0.55 8.60 8.49 3htwA1 GLU 199 HA -0.14 0.12 0.27 -0.75 4.29 3.78 3htwA1 GLU 199 HB2 0.18 -0.09 0.15 -0.04 2.09 2.30 3htwA1 GLU 199 HB3 0.06 -0.00 0.07 -0.04 1.99 2.08 3htwA1 GLU 199 HG2 -0.11 0.09 -0.07 -0.04 2.34 2.22 3htwA1 GLU 199 HG3 -0.34 0.01 0.06 -0.04 2.34 2.03 3htwA1 GLY 200 H -0.36 0.00 -0.21 -0.55 8.43 7.32 3htwA1 GLY 200 HA2 -0.13 0.12 0.42 -0.51 4.01 3.91 3htwA1 GLY 200 HA3 -0.16 -0.01 0.28 -0.51 4.01 3.62 3htwA1 GLU 201 H -0.96 0.11 -0.32 -0.55 8.60 6.88 3htwA1 GLU 201 HA -0.11 0.29 0.96 -0.75 4.29 4.68 3htwA1 GLU 201 HB2 -0.29 -0.10 -0.07 -0.04 2.09 1.59 3htwA1 GLU 201 HB3 0.31 0.02 0.07 -0.04 1.99 2.35 3htwA1 GLU 201 HG2 0.01 0.08 -0.00 -0.04 2.34 2.38 3htwA1 GLU 201 HG3 -0.07 -0.06 -0.48 -0.04 2.34 1.69 3htwA1 GLY 202 H -0.22 0.35 -0.01 -0.55 8.43 8.01 3htwA1 GLY 202 HA2 0.23 0.10 0.49 -0.51 4.01 4.32 3htwA1 GLY 202 HA3 0.15 0.03 0.15 -0.51 4.01 3.82 3htwA1 ALA 203 H 0.14 0.13 0.09 -0.55 8.40 8.22 3htwA1 ALA 203 HA 0.07 0.16 0.66 -0.75 4.34 4.48 3htwA1 ALA 203 HB3 0.09 0.02 0.22 -0.04 1.41 1.69 3htwA1 THR 204 H 0.02 0.43 -0.15 -0.55 8.28 8.03 3htwA1 THR 204 HA 0.27 0.14 0.55 -0.75 4.39 4.60 3htwA1 THR 204 HB -0.97 -0.06 0.03 -0.04 4.32 3.29 3htwA1 THR 204 HG23 -0.20 0.10 -0.16 -0.04 1.22 0.91 3htwA1 THR 205 H 0.09 0.15 -0.13 -0.55 8.28 7.83 3htwA1 THR 205 HA 0.07 0.11 0.35 -0.75 4.39 4.17 3htwA1 THR 205 HB 0.06 0.01 0.04 -0.04 4.32 4.39 3htwA1 THR 205 HG23 0.01 0.02 -0.04 -0.04 1.22 1.18 3htwA1 TYR 206 H 0.28 0.14 -0.18 -0.55 8.29 7.98 3htwA1 TYR 206 HA 0.10 0.11 0.37 -0.75 4.56 4.39 3htwA1 TYR 206 HB2 0.05 0.04 0.09 -0.04 3.06 3.20 3htwA1 TYR 206 HB3 0.07 -0.01 0.10 -0.04 2.98 3.10 3htwA1 TYR 206 HD2 -0.49 -0.02 -0.04 -0.04 7.15 6.57 3htwA1 TYR 206 HE2 -0.42 0.03 -0.04 -0.04 6.85 6.38 3htwA1 PHE 207 H 0.40 0.17 -0.12 -0.55 8.34 8.24 3htwA1 PHE 207 HA -0.12 0.06 0.49 -0.75 4.62 4.29 3htwA1 PHE 207 HB2 0.31 0.03 0.08 -0.04 3.15 3.53 3htwA1 PHE 207 HB3 0.06 0.02 0.00 -0.04 3.06 3.11 3htwA1 PHE 207 HD2 -0.38 -0.03 0.03 -0.04 7.28 6.85 3htwA1 PHE 207 HE2 -0.19 0.02 -0.05 -0.04 7.38 7.12 3htwA1 PHE 207 HZ 0.10 0.07 -0.09 -0.04 7.32 7.36 3htwA1 LYS 208 H 0.29 0.41 -0.29 -0.55 8.42 8.28 3htwA1 LYS 208 HA 0.23 0.03 0.53 -0.75 4.32 4.36 3htwA1 LYS 208 HB2 0.12 0.09 0.13 -0.04 1.87 2.17 3htwA1 LYS 208 HB3 0.11 -0.00 0.00 -0.04 1.79 1.86 3htwA1 LYS 208 HG2 0.18 -0.06 0.03 -0.04 1.46 1.56 3htwA1 LYS 208 HG3 0.08 0.07 0.04 -0.04 1.46 1.61 3htwA1 LYS 208 HD2 -0.05 -0.03 -0.17 -0.04 1.69 1.40 3htwA1 LYS 208 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 3htwA1 LYS 208 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.82 3htwA1 LYS 208 HE3 -0.51 -0.05 -0.03 -0.04 2.99 2.36 3htwA1 PHE 209 H 0.21 0.48 -0.18 -0.55 8.34 8.29 3htwA1 PHE 209 HA -0.02 0.04 0.45 -0.75 4.62 4.34 3htwA1 PHE 209 HB2 -0.03 -0.02 0.12 -0.04 3.15 3.18 3htwA1 PHE 209 HB3 -0.13 0.28 0.32 -0.04 3.06 3.49 3htwA1 PHE 209 HD2 -0.14 0.00 0.03 -0.04 7.28 7.13 3htwA1 PHE 209 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 3htwA1 PHE 209 HZ -0.02 0.01 -0.03 -0.04 7.32 7.23 3htwA1 ARG 210 H -0.20 0.48 0.06 -0.55 8.46 8.24 3htwA1 ARG 210 HA -0.55 0.05 0.34 -0.75 4.34 3.43 3htwA1 ARG 210 HB2 -0.03 0.03 0.10 -0.04 1.90 1.95 3htwA1 ARG 210 HB3 -0.16 -0.03 -0.04 -0.04 1.80 1.53 3htwA1 ARG 210 HG2 -0.91 0.23 0.02 -0.04 1.67 0.97 3htwA1 ARG 210 HG3 -0.86 -0.04 -0.05 -0.04 1.67 0.68 3htwA1 ARG 210 HD2 -0.61 -0.00 -0.03 -0.04 3.22 2.54 3htwA1 ARG 210 HD3 -0.69 -0.00 -0.03 -0.04 3.22 2.46 3htwA1 ALA 211 H 0.00 0.48 -0.37 -0.55 8.40 7.97 3htwA1 ALA 211 HA -0.04 -0.08 0.43 -0.75 4.34 3.90 3htwA1 ALA 211 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 3htwA1 SER 212 H -0.05 0.34 -0.37 -0.55 8.46 7.83 3htwA1 SER 212 HA -0.01 0.04 0.58 -0.75 4.49 4.34 3htwA1 SER 212 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 3htwA1 SER 212 HB3 0.04 0.01 0.15 -0.04 3.93 4.09 3htwA1 LEU 213 H -0.20 0.29 -0.18 -0.55 8.37 7.73 3htwA1 LEU 213 HA -0.10 0.10 0.65 -0.75 4.35 4.25 3htwA1 LEU 213 HB2 -0.31 0.03 0.09 -0.04 1.64 1.41 3htwA1 LEU 213 HB3 -0.18 -0.06 0.06 -0.04 1.64 1.42 3htwA1 LEU 213 HG -0.55 0.16 0.01 -0.04 1.64 1.22 3htwA1 LEU 213 HD13 -0.50 -0.03 -0.03 -0.04 0.93 0.33 3htwA1 LEU 213 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 3htwA1 GLY 214 H -0.10 0.43 -0.08 -0.55 8.43 8.12 3htwA1 GLY 214 HA2 -0.05 0.13 0.43 -0.51 4.01 4.00 3htwA1 GLY 214 HA3 -0.07 -0.06 0.34 -0.51 4.01 3.71 3htwA1 ASP 215 H -0.05 0.19 0.08 -0.55 8.40 8.07 3htwA1 ASP 215 HA -0.05 0.14 0.70 -0.75 4.63 4.67 3htwA1 ASP 215 HB2 -0.04 0.10 0.13 -0.04 2.71 2.86 3htwA1 ASP 215 HB3 -0.03 0.01 0.24 -0.04 2.70 2.87 3htwA1 ALA 216 H -0.06 0.43 0.15 -0.55 8.40 8.38 3htwA1 ALA 216 HA -0.01 0.06 0.35 -0.75 4.34 3.99 3htwA1 ALA 216 HB3 -0.05 0.02 0.03 -0.04 1.41 1.38 3htwA1 GLU 217 H -0.12 0.15 -0.03 -0.55 8.60 8.05 3htwA1 GLU 217 HA -0.27 0.10 0.40 -0.75 4.29 3.76 3htwA1 GLU 217 HB2 -0.12 0.01 0.15 -0.04 2.09 2.09 3htwA1 GLU 217 HB3 -0.09 -0.02 0.07 -0.04 1.99 1.91 3htwA1 GLU 217 HG2 -0.10 -0.01 -0.12 -0.04 2.34 2.08 3htwA1 GLU 217 HG3 -0.12 0.13 0.13 -0.04 2.34 2.44 3htwA1 SER 218 H -0.07 0.08 -0.29 -0.55 8.46 7.64 3htwA1 SER 218 HA 0.02 0.10 0.41 -0.75 4.49 4.27 3htwA1 SER 218 HB2 -0.01 0.11 0.09 -0.04 3.95 4.10 3htwA1 SER 218 HB3 0.02 0.04 0.02 -0.04 3.93 3.96 3htwA1 GLU 219 H -0.02 0.34 -0.18 -0.55 8.60 8.19 3htwA1 GLU 219 HA 0.06 0.07 0.51 -0.75 4.29 4.18 3htwA1 GLU 219 HB2 0.13 0.04 0.13 -0.04 2.09 2.34 3htwA1 GLU 219 HB3 0.19 -0.03 0.02 -0.04 1.99 2.13 3htwA1 GLU 219 HG2 0.04 -0.00 0.01 -0.04 2.34 2.34 3htwA1 GLU 219 HG3 0.01 0.29 0.07 -0.04 2.34 2.67 3htwA1 ILE 220 H -0.21 0.63 -0.07 -0.55 8.25 8.05 3htwA1 ILE 220 HA -0.27 -0.02 0.48 -0.75 4.18 3.62 3htwA1 ILE 220 HB -0.48 0.17 0.15 -0.04 1.89 1.69 3htwA1 ILE 220 HG12 -1.84 -0.08 0.01 -0.04 1.49 -0.46 3htwA1 ILE 220 HG13 -0.93 0.14 0.06 -0.04 1.21 0.45 3htwA1 ILE 220 HG23 -0.50 -0.02 -0.05 -0.04 0.93 0.32 3htwA1 ILE 220 HD13 -1.78 -0.03 -0.13 -0.04 0.88 -1.10 3htwA1 TYR 221 H 0.02 0.51 -0.15 -0.55 8.29 8.12 3htwA1 TYR 221 HA -0.06 0.04 0.39 -0.75 4.56 4.17 3htwA1 TYR 221 HB2 -0.07 -0.02 0.15 -0.04 3.06 3.07 3htwA1 TYR 221 HB3 -0.07 0.07 0.24 -0.04 2.98 3.18 3htwA1 TYR 221 HD2 -0.03 0.09 0.01 -0.04 7.15 7.18 3htwA1 TYR 221 HE2 -0.01 0.03 -0.13 -0.04 6.85 6.70 3htwA1 GLU 222 H 0.05 0.46 -0.19 -0.55 8.60 8.36 3htwA1 GLU 222 HA -0.28 0.05 0.41 -0.75 4.29 3.72 3htwA1 GLU 222 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 3htwA1 GLU 222 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 3htwA1 GLU 222 HG2 0.14 -0.04 0.04 -0.04 2.34 2.44 3htwA1 GLU 222 HG3 0.15 0.65 0.23 -0.04 2.34 3.33 3htwA1 MET 223 H -0.01 0.45 -0.19 -0.55 8.47 8.17 3htwA1 MET 223 HA 0.04 0.01 0.47 -0.75 4.52 4.29 3htwA1 MET 223 HB2 0.15 -0.01 0.14 -0.04 2.15 2.39 3htwA1 MET 223 HB3 0.06 0.09 0.23 -0.04 2.03 2.37 3htwA1 MET 223 HG2 0.12 0.04 -0.30 -0.04 2.63 2.45 3htwA1 MET 223 HG3 0.15 -0.03 0.03 -0.04 2.56 2.67 3htwA1 MET 223 HE3 0.23 -0.00 -0.01 -0.04 2.10 2.28 3htwA1 MET 224 H -0.05 0.67 -0.03 -0.55 8.47 8.51 3htwA1 MET 224 HA 0.00 -0.04 0.38 -0.75 4.52 4.12 3htwA1 MET 224 HB2 -0.08 0.09 0.12 -0.04 2.15 2.24 3htwA1 MET 224 HB3 -0.03 0.05 -0.05 -0.04 2.03 1.96 3htwA1 MET 224 HG2 0.06 -0.05 -0.07 -0.04 2.63 2.53 3htwA1 MET 224 HG3 0.03 0.02 0.04 -0.04 2.56 2.61 3htwA1 MET 224 HE3 0.16 0.00 0.06 -0.04 2.10 2.28 3htwA1 ARG 225 H -0.29 0.65 -0.10 -0.55 8.46 8.17 3htwA1 ARG 225 HA -0.13 0.08 0.43 -0.75 4.34 3.96 3htwA1 ARG 225 HB2 -0.67 0.06 0.12 -0.04 1.90 1.38 3htwA1 ARG 225 HB3 -0.37 -0.01 0.11 -0.04 1.80 1.49 3htwA1 ARG 225 HG2 -0.10 -0.04 -0.06 -0.04 1.67 1.42 3htwA1 ARG 225 HG3 -0.12 0.05 0.03 -0.04 1.67 1.59 3htwA1 ARG 225 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.05 3htwA1 ARG 225 HD3 -0.12 -0.04 -0.05 -0.04 3.22 2.97 3htwA1 THR 226 H -0.11 0.57 -0.17 -0.55 8.28 8.03 3htwA1 THR 226 HA -0.04 0.01 0.44 -0.75 4.39 4.05 3htwA1 THR 226 HB -0.01 0.06 0.24 -0.04 4.32 4.56 3htwA1 THR 226 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 3htwA1 GLU 227 H -0.02 0.58 -0.06 -0.55 8.60 8.56 3htwA1 GLU 227 HA 0.00 0.11 0.30 -0.75 4.29 3.94 3htwA1 GLU 227 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 3htwA1 GLU 227 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 3htwA1 GLU 227 HG2 0.02 -0.03 0.09 -0.04 2.34 2.39 3htwA1 GLU 227 HG3 0.03 0.34 0.16 -0.04 2.34 2.83 3htwA1 VAL 228 H -0.03 0.40 -0.29 -0.55 8.24 7.77 3htwA1 VAL 228 HA -0.01 0.14 0.59 -0.75 4.13 4.10 3htwA1 VAL 228 HB -0.03 0.03 0.16 -0.04 2.12 2.24 3htwA1 VAL 228 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 3htwA1 VAL 228 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.82 3htwA1 THR 229 H -0.03 0.54 0.05 -0.55 8.28 8.30 3htwA1 THR 229 HA -0.01 0.23 0.81 -0.75 4.39 4.67 3htwA1 THR 229 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 3htwA1 THR 229 HG23 -0.02 0.01 0.01 -0.04 1.22 1.19 3htwA1 GLU 230 H -0.01 0.52 0.06 -0.55 8.60 8.62 3htwA1 GLU 230 HA -0.00 0.23 1.10 -0.75 4.29 4.87 3htwA1 GLU 230 HB2 -0.01 0.08 0.19 -0.04 2.09 2.31 3htwA1 GLU 230 HB3 -0.00 -0.11 -0.03 -0.04 1.99 1.81 3htwA1 GLU 230 HG2 -0.00 0.04 -0.08 -0.04 2.34 2.26 3htwA1 GLU 230 HG3 -0.01 -0.02 -0.21 -0.04 2.34 2.06 3htwA1 GLY 231 H -0.00 0.52 0.20 -0.55 8.43 8.60 3htwA1 GLY 231 HA2 -0.00 0.24 -0.10 -0.51 4.01 3.64 3htwA1 GLY 231 HA3 0.00 -0.07 0.45 -0.51 4.01 3.89 3htwA1 ILE 232 H 0.00 0.51 0.23 -0.55 8.25 8.44 3htwA1 ILE 232 HA 0.01 0.14 0.99 -0.75 4.18 4.57 3htwA1 ILE 232 HB 0.00 -0.00 0.13 -0.04 1.89 1.98 3htwA1 ILE 232 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.41 3htwA1 ILE 232 HG13 0.00 0.13 -0.07 -0.04 1.21 1.23 3htwA1 ILE 232 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 3htwA1 ILE 232 HD13 -0.01 0.00 -0.17 -0.04 0.88 0.67 3htwA1 ALA 233 H 0.02 0.20 0.17 -0.55 8.40 8.24 3htwA1 ALA 233 HA 0.01 0.04 0.33 -0.75 4.34 3.97 3htwA1 ALA 233 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 3htwA1 GLY 234 H 0.01 0.08 -0.51 -0.55 8.43 7.46 3htwA1 GLY 234 HA2 0.01 0.03 0.17 -0.51 4.01 3.70 3htwA1 GLY 234 HA3 0.01 0.08 0.35 -0.51 4.01 3.93 3htwA1 THR 235 H 0.00 0.38 -0.20 -0.55 8.28 7.92 3htwA1 THR 235 HA 0.00 0.24 0.85 -0.75 4.39 4.73 3htwA1 THR 235 HB 0.00 0.00 0.12 -0.04 4.32 4.41 3htwA1 THR 235 HG23 0.01 0.01 -0.05 -0.04 1.22 1.14 3htwA1 GLY 236 H 0.00 0.01 -0.10 -0.55 8.43 7.80 3htwA1 GLY 236 HA2 0.00 0.15 0.32 -0.51 4.01 3.97 3htwA1 GLY 236 HA3 0.00 0.15 0.58 -0.51 4.01 4.23 3htwA1 ILE 237 H -0.00 -0.11 -0.54 -0.55 8.25 7.05 3htwA1 ILE 237 HA -0.01 0.22 0.59 -0.75 4.18 4.23 3htwA1 ILE 237 HB -0.00 -0.18 0.07 -0.04 1.89 1.74 3htwA1 ILE 237 HG12 -0.01 0.27 0.02 -0.04 1.49 1.73 3htwA1 ILE 237 HG13 -0.00 0.06 -0.14 -0.04 1.21 1.09 3htwA1 ILE 237 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.78 3htwA1 ILE 237 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 3htwA1 ARG 238 H -0.01 0.23 0.09 -0.55 8.46 8.22 3htwA1 ARG 238 HA -0.00 0.12 0.79 -0.75 4.34 4.49 3htwA1 ARG 238 HB2 -0.00 -0.06 -0.07 -0.04 1.90 1.72 3htwA1 ARG 238 HB3 -0.00 0.30 -0.05 -0.04 1.80 2.01 3htwA1 ARG 238 HG2 -0.00 -0.12 -0.82 -0.04 1.67 0.69 3htwA1 ARG 238 HG3 -0.00 -0.04 -0.49 -0.04 1.67 1.10 3htwA1 ARG 238 HD2 -0.00 0.04 -0.22 -0.04 3.22 2.99 3htwA1 ARG 238 HD3 -0.00 -0.10 -0.09 -0.04 3.22 2.98 3htwA1 ALA 239 H -0.00 0.54 0.07 -0.55 8.40 8.46 3htwA1 ALA 239 HA -0.02 -0.04 0.51 -0.75 4.34 4.04 3htwA1 ALA 239 HB3 -0.00 -0.01 -0.17 -0.04 1.41 1.18 3htwA1 GLY 240 H -0.02 0.24 0.36 -0.55 8.43 8.47 3htwA1 GLY 240 HA2 0.02 0.14 0.80 -0.51 4.01 4.45 3htwA1 GLY 240 HA3 0.00 0.09 0.50 -0.51 4.01 4.10 3htwA1 VAL 241 H 0.01 0.21 0.06 -0.55 8.24 7.97 3htwA1 VAL 241 HA 0.06 0.35 0.60 -0.75 4.13 4.39 3htwA1 VAL 241 HB 0.12 0.02 -0.08 -0.04 2.12 2.13 3htwA1 VAL 241 HG13 0.16 0.00 -0.34 -0.04 0.97 0.75 3htwA1 VAL 241 HG23 -0.02 -0.04 -0.36 -0.04 0.95 0.49 3htwA1 ILE 242 H 0.03 0.68 0.21 -0.55 8.25 8.62 3htwA1 ILE 242 HA 0.02 0.17 0.91 -0.75 4.18 4.53 3htwA1 ILE 242 HB -0.01 0.07 0.16 -0.04 1.89 2.07 3htwA1 ILE 242 HG12 0.01 -0.07 -0.05 -0.04 1.49 1.34 3htwA1 ILE 242 HG13 0.01 0.08 -0.19 -0.04 1.21 1.08 3htwA1 ILE 242 HG23 -0.00 -0.00 0.09 -0.04 0.93 0.97 3htwA1 ILE 242 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 3htwA1 LEU 244 HA -0.08 -0.13 0.29 -0.75 4.35 3.68 3htwA1 LEU 244 HB2 -0.36 0.04 -0.03 -0.04 1.64 1.25 3htwA1 LEU 244 HB3 -0.83 -0.12 -0.04 -0.04 1.64 0.60 3htwA1 LEU 244 HG -0.22 0.10 -0.30 -0.04 1.64 1.18 3htwA1 LEU 244 HD13 -0.86 0.00 -0.11 -0.04 0.93 -0.07 3htwA1 LEU 244 HD23 -0.20 -0.02 -0.15 -0.04 0.89 0.48 3htwA1 ALA 245 H 0.11 0.18 0.17 -0.55 8.40 8.32 3htwA1 ALA 245 HA 0.24 0.21 0.86 -0.75 4.34 4.89 3htwA1 ALA 245 HB3 0.09 0.01 -0.05 -0.04 1.41 1.43 3htwA1 SER 246 H 0.24 0.56 0.28 -0.55 8.46 9.00 3htwA1 SER 246 HA 0.22 0.02 1.07 -0.75 4.49 5.05 3htwA1 SER 246 HB2 0.04 -0.05 0.20 -0.04 3.95 4.09 3htwA1 SER 246 HB3 0.16 0.03 -0.05 -0.04 3.93 4.03 3htwA1 SER 247 H 0.12 0.09 0.32 -0.55 8.46 8.45 3htwA1 SER 247 HA -0.02 0.09 0.59 -0.75 4.49 4.39 3htwA1 SER 247 HB2 0.10 0.22 0.19 -0.04 3.95 4.42 3htwA1 SER 247 HB3 0.13 -0.06 0.20 -0.04 3.93 4.16 3htwA1 ARG 248 H 0.03 0.07 0.17 -0.55 8.46 8.18 3htwA1 ARG 248 HA -0.03 0.28 0.50 -0.75 4.34 4.33 3htwA1 ARG 248 HB2 -0.02 -0.02 0.00 -0.04 1.90 1.82 3htwA1 ARG 248 HB3 0.01 -0.10 0.13 -0.04 1.80 1.80 3htwA1 ARG 248 HG2 -0.03 -0.00 -0.10 -0.04 1.67 1.49 3htwA1 ARG 248 HG3 -0.04 0.10 -0.04 -0.04 1.67 1.65 3htwA1 ARG 248 HD2 -0.00 -0.08 -0.14 -0.04 3.22 2.95 3htwA1 ARG 248 HD3 -0.02 0.03 -0.11 -0.04 3.22 3.08 3htwA1 ASP 249 H 0.02 0.00 0.02 -0.55 8.40 7.89 3htwA1 ASP 249 HA 0.00 0.22 0.62 -0.75 4.63 4.72 3htwA1 ASP 249 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 3htwA1 ASP 249 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 3htwA1 ALA 250 H 0.02 0.17 -0.39 -0.55 8.40 7.64 3htwA1 ALA 250 HA -0.01 0.12 0.25 -0.75 4.34 3.94 3htwA1 ALA 250 HB3 0.00 0.07 -0.13 -0.04 1.41 1.31 3htwA1 ILE 251 H -0.06 0.28 0.04 -0.55 8.25 7.96 3htwA1 ILE 251 HA -0.04 -0.01 0.80 -0.75 4.18 4.18 3htwA1 ILE 251 HB -0.21 0.05 0.16 -0.04 1.89 1.85 3htwA1 ILE 251 HG12 -0.17 0.03 -0.05 -0.04 1.49 1.26 3htwA1 ILE 251 HG13 -0.13 -0.07 -0.05 -0.04 1.21 0.92 3htwA1 ILE 251 HG23 -0.54 0.02 -0.08 -0.04 0.93 0.29 3htwA1 ILE 251 HD13 -0.41 0.03 -0.17 -0.04 0.88 0.29 3htwA1 THR 252 H 0.07 0.04 0.05 -0.55 8.28 7.89 3htwA1 THR 252 HA 0.04 0.21 0.33 -0.75 4.39 4.22 3htwA1 THR 252 HB 0.10 0.11 0.15 -0.04 4.32 4.64 3htwA1 THR 252 HG23 0.09 0.02 0.06 -0.04 1.22 1.36 3htwA1 PRO 253 HA 0.04 0.15 0.43 -0.51 4.44 4.55 3htwA1 PRO 253 HB2 0.09 -0.01 0.08 -0.04 2.28 2.39 3htwA1 PRO 253 HB3 0.04 0.11 0.08 -0.04 2.02 2.21 3htwA1 PRO 253 HG2 0.04 0.09 0.09 -0.04 2.03 2.20 3htwA1 PRO 253 HG3 0.03 0.12 0.09 -0.04 2.03 2.22 3htwA1 PRO 253 HD2 0.07 0.07 0.22 -0.04 3.68 4.00 3htwA1 PRO 253 HD3 0.04 0.19 0.19 -0.04 3.65 4.02 3htwA1 TYR 254 H 0.24 0.09 -0.14 -0.55 8.29 7.93 3htwA1 TYR 254 HA 0.12 0.13 0.44 -0.75 4.56 4.49 3htwA1 TYR 254 HB2 0.11 0.07 0.08 -0.04 3.06 3.29 3htwA1 TYR 254 HB3 0.12 -0.14 0.10 -0.04 2.98 3.02 3htwA1 TYR 254 HD2 0.17 -0.05 -0.09 -0.04 7.15 7.14 3htwA1 TYR 254 HE2 0.19 0.05 -0.12 -0.04 6.85 6.93 3htwA1 GLU 255 H 0.30 -0.04 -0.20 -0.55 8.60 8.12 3htwA1 GLU 255 HA 0.28 0.09 0.42 -0.75 4.29 4.32 3htwA1 GLU 255 HB2 0.15 0.02 0.14 -0.04 2.09 2.36 3htwA1 GLU 255 HB3 0.28 0.14 0.10 -0.04 1.99 2.47 3htwA1 GLU 255 HG2 0.28 0.40 0.26 -0.04 2.34 3.25 3htwA1 GLU 255 HG3 0.39 -0.10 0.14 -0.04 2.34 2.73 3htwA1 GLN 256 H 0.08 0.66 -0.20 -0.55 8.47 8.46 3htwA1 GLN 256 HA 0.08 0.00 0.36 -0.75 4.36 4.05 3htwA1 GLN 256 HB2 0.01 0.08 0.10 -0.04 2.15 2.30 3htwA1 GLN 256 HB3 -0.01 -0.00 -0.01 -0.04 2.02 1.96 3htwA1 GLN 256 HG2 -0.15 -0.03 -0.02 -0.04 2.40 2.16 3htwA1 GLN 256 HG3 -0.07 0.13 -0.16 -0.04 2.39 2.25 3htwA1 GLN 256 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.81 3htwA1 GLN 256 HE22 -0.04 0.46 -0.05 -0.04 7.69 8.01 3htwA1 LEU 257 H -0.00 0.42 -0.36 -0.55 8.37 7.88 3htwA1 LEU 257 HA -0.13 0.00 0.43 -0.75 4.35 3.90 3htwA1 LEU 257 HB2 -0.47 0.21 0.16 -0.04 1.64 1.51 3htwA1 LEU 257 HB3 -0.52 -0.11 -0.02 -0.04 1.64 0.95 3htwA1 LEU 257 HG -0.07 0.24 0.15 -0.04 1.64 1.92 3htwA1 LEU 257 HD13 -0.13 -0.02 0.03 -0.04 0.93 0.77 3htwA1 LEU 257 HD23 -0.12 -0.04 0.06 -0.04 0.89 0.75 3htwA1 PHE 258 H 0.12 0.34 -0.17 -0.55 8.34 8.08 3htwA1 PHE 258 HA -0.12 0.01 0.53 -0.75 4.62 4.30 3htwA1 PHE 258 HB2 0.01 0.16 0.21 -0.04 3.15 3.48 3htwA1 PHE 258 HB3 -0.07 0.01 0.11 -0.04 3.06 3.06 3htwA1 PHE 258 HD2 -0.24 0.10 0.10 -0.04 7.28 7.19 3htwA1 PHE 258 HE2 -1.13 -0.03 -0.04 -0.04 7.38 6.15 3htwA1 PHE 258 HZ -0.72 -0.07 -0.02 -0.04 7.32 6.47 3htwA1 PHE 259 H 0.46 0.36 -0.03 -0.55 8.34 8.58 3htwA1 PHE 259 HA 0.05 0.08 0.39 -0.75 4.62 4.39 3htwA1 PHE 259 HB2 0.02 -0.01 0.13 -0.04 3.15 3.25 3htwA1 PHE 259 HB3 0.01 0.05 -0.09 -0.04 3.06 3.00 3htwA1 PHE 259 HD2 0.05 0.14 -0.07 -0.04 7.28 7.36 3htwA1 PHE 259 HE2 0.04 0.02 -0.13 -0.04 7.38 7.27 3htwA1 PHE 259 HZ 0.04 -0.02 -0.18 -0.04 7.32 7.12 3htwA1 ARG 260 H 0.10 0.55 -0.17 -0.55 8.46 8.39 3htwA1 ARG 260 HA 0.05 0.11 0.46 -0.75 4.34 4.21 3htwA1 ARG 260 HB2 -0.03 0.03 0.14 -0.04 1.90 2.00 3htwA1 ARG 260 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.74 3htwA1 ARG 260 HG2 0.03 0.02 -0.01 -0.04 1.67 1.67 3htwA1 ARG 260 HG3 0.03 0.15 0.05 -0.04 1.67 1.85 3htwA1 ARG 260 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.17 3htwA1 ARG 260 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3htwA1 ALA 261 H -0.04 0.43 -0.07 -0.55 8.40 8.17 3htwA1 ALA 261 HA 0.05 0.02 0.46 -0.75 4.34 4.12 3htwA1 ALA 261 HB3 -0.06 0.00 0.07 -0.04 1.41 1.39 3htwA1 ALA 262 H 0.01 0.61 -0.14 -0.55 8.40 8.33 3htwA1 ALA 262 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 3htwA1 ALA 262 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 3htwA1 ALA 263 H 0.03 0.46 -0.23 -0.55 8.40 8.11 3htwA1 ALA 263 HA 0.02 0.03 0.39 -0.75 4.34 4.03 3htwA1 ALA 263 HB3 0.03 0.05 0.08 -0.04 1.41 1.54 3htwA1 ARG 264 H 0.04 0.39 -0.24 -0.55 8.46 8.10 3htwA1 ARG 264 HA 0.02 0.07 0.45 -0.75 4.34 4.13 3htwA1 ARG 264 HB2 0.12 0.12 0.18 -0.04 1.90 2.28 3htwA1 ARG 264 HB3 -0.05 -0.07 0.02 -0.04 1.80 1.67 3htwA1 ARG 264 HG2 -0.06 0.01 0.04 -0.04 1.67 1.62 3htwA1 ARG 264 HG3 -0.04 0.26 0.12 -0.04 1.67 1.98 3htwA1 ARG 264 HD2 -0.38 -0.02 0.00 -0.04 3.22 2.79 3htwA1 ARG 264 HD3 -0.16 -0.04 -0.00 -0.04 3.22 2.97 3htwA1 VAL 265 H 0.14 0.47 -0.05 -0.55 8.24 8.25 3htwA1 VAL 265 HA 0.12 0.00 0.42 -0.75 4.13 3.92 3htwA1 VAL 265 HB 0.03 0.10 0.07 -0.04 2.12 2.28 3htwA1 VAL 265 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.76 3htwA1 VAL 265 HG23 -0.06 0.00 0.02 -0.04 0.95 0.88 3htwA1 GLN 266 H 0.04 0.53 -0.34 -0.55 8.47 8.16 3htwA1 GLN 266 HA 0.01 0.04 0.36 -0.75 4.36 4.03 3htwA1 GLN 266 HB2 0.01 0.14 0.11 -0.04 2.15 2.37 3htwA1 GLN 266 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 3htwA1 GLN 266 HG2 -0.00 0.42 -0.01 -0.04 2.40 2.76 3htwA1 GLN 266 HG3 -0.01 -0.10 -0.07 -0.04 2.39 2.18 3htwA1 GLN 266 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 3htwA1 GLN 266 HE22 -0.01 0.41 -0.38 -0.04 7.69 7.68 3htwA1 ARG 267 H 0.03 0.55 -0.05 -0.55 8.46 8.43 3htwA1 ARG 267 HA 0.01 0.04 0.45 -0.75 4.34 4.08 3htwA1 ARG 267 HB2 0.02 0.03 0.20 -0.04 1.90 2.11 3htwA1 ARG 267 HB3 0.01 -0.09 0.03 -0.04 1.80 1.72 3htwA1 ARG 267 HG2 0.01 0.06 0.07 -0.04 1.67 1.76 3htwA1 ARG 267 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 3htwA1 ARG 267 HD2 0.01 0.11 0.03 -0.04 3.22 3.32 3htwA1 ARG 267 HD3 0.01 -0.05 -0.14 -0.04 3.22 3.00 3htwA1 GLU 268 H 0.05 0.47 -0.21 -0.55 8.60 8.37 3htwA1 GLU 268 HA 0.03 0.06 0.58 -0.75 4.29 4.21 3htwA1 GLU 268 HB2 0.08 0.03 0.08 -0.04 2.09 2.24 3htwA1 GLU 268 HB3 0.06 -0.08 0.08 -0.04 1.99 2.01 3htwA1 GLU 268 HG2 0.05 -0.07 -0.00 -0.04 2.34 2.27 3htwA1 GLU 268 HG3 0.07 0.29 0.11 -0.04 2.34 2.77 3htwA1 THR 269 H 0.02 0.36 -0.11 -0.55 8.28 8.00 3htwA1 THR 269 HA 0.01 0.22 1.16 -0.75 4.39 5.03 3htwA1 THR 269 HB 0.01 0.02 0.07 -0.04 4.32 4.37 3htwA1 THR 269 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.05 3htwA1 GLY 270 H 0.01 0.67 0.22 -0.55 8.43 8.78 3htwA1 GLY 270 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 3htwA1 GLY 270 HA3 0.00 0.06 0.56 -0.51 4.01 4.12 3htwA1 VAL 271 H 0.01 -0.08 -0.32 -0.55 8.24 7.30 3htwA1 VAL 271 HA 0.02 0.16 0.33 -0.75 4.13 3.88 3htwA1 VAL 271 HB 0.01 -0.04 -0.02 -0.04 2.12 2.02 3htwA1 VAL 271 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.68 3htwA1 VAL 271 HG23 0.02 0.04 -0.13 -0.04 0.95 0.84 3htwA1 PRO 272 HA -0.05 0.26 0.72 -0.51 4.44 4.87 3htwA1 PRO 272 HB2 0.11 -0.19 0.02 -0.04 2.28 2.19 3htwA1 PRO 272 HB3 -0.21 0.11 0.12 -0.04 2.02 2.00 3htwA1 PRO 272 HG2 0.19 -0.05 0.25 -0.04 2.03 2.39 3htwA1 PRO 272 HG3 -0.02 0.24 0.28 -0.04 2.03 2.49 3htwA1 PRO 272 HD2 0.08 0.25 0.35 -0.04 3.68 4.31 3htwA1 PRO 272 HD3 0.04 0.11 0.29 -0.04 3.65 4.05 3htwA1 ILE 273 H -0.05 0.72 0.40 -0.55 8.25 8.78 3htwA1 ILE 273 HA 0.00 0.14 0.99 -0.75 4.18 4.56 3htwA1 ILE 273 HB -0.03 -0.02 0.11 -0.04 1.89 1.90 3htwA1 ILE 273 HG12 -0.03 -0.07 -0.07 -0.04 1.49 1.28 3htwA1 ILE 273 HG13 -0.02 0.18 -0.42 -0.04 1.21 0.92 3htwA1 ILE 273 HG23 -0.08 -0.03 -0.24 -0.04 0.93 0.54 3htwA1 ILE 273 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.61 3htwA1 ILE 274 H 0.02 0.70 0.32 -0.55 8.25 8.74 3htwA1 ILE 274 HA 0.04 0.20 1.00 -0.75 4.18 4.66 3htwA1 ILE 274 HB 0.11 -0.07 0.04 -0.04 1.89 1.92 3htwA1 ILE 274 HG12 0.03 0.05 -0.07 -0.04 1.49 1.47 3htwA1 ILE 274 HG13 0.01 0.00 -0.33 -0.04 1.21 0.85 3htwA1 ILE 274 HG23 0.24 0.01 -0.21 -0.04 0.93 0.93 3htwA1 ILE 274 HD13 -0.10 -0.02 -0.17 -0.04 0.88 0.55 3htwA1 THR 275 H 0.03 0.26 0.30 -0.55 8.28 8.32 3htwA1 THR 275 HA 0.04 0.63 1.20 -0.75 4.39 5.50 3htwA1 THR 275 HB 0.06 -0.05 -0.02 -0.04 4.32 4.27 3htwA1 THR 275 HG23 -0.03 0.08 -0.31 -0.04 1.22 0.92 3htwA1 HIS 276 H 0.17 0.48 0.35 -0.55 8.41 8.86 3htwA1 HIS 276 HA -0.43 0.08 0.76 -0.75 4.63 4.29 3htwA1 HIS 276 HB2 0.27 0.08 -0.02 -0.04 3.26 3.55 3htwA1 HIS 276 HB3 0.17 -0.02 0.24 -0.04 3.20 3.55 3htwA1 HIS 276 HD2 -0.15 -0.07 -0.33 -0.04 6.97 6.38 3htwA1 HIS 276 HE1 0.21 0.01 -0.05 -0.04 7.75 7.87 3htwA1 THR 277 H -0.27 0.24 -0.01 -0.55 8.28 7.69 3htwA1 THR 277 HA -0.01 0.14 0.82 -0.75 4.39 4.59 3htwA1 THR 277 HB -0.01 0.18 -0.07 -0.04 4.32 4.37 3htwA1 THR 277 HG23 0.01 -0.03 -0.26 -0.04 1.22 0.89 3htwA1 GLN 278 H -0.09 0.31 -0.02 -0.55 8.47 8.12 3htwA1 GLN 278 HA -0.21 0.11 0.78 -0.75 4.36 4.28 3htwA1 GLN 278 HB2 -0.36 0.12 0.07 -0.04 2.15 1.94 3htwA1 GLN 278 HB3 -0.14 -0.06 -0.14 -0.04 2.02 1.64 3htwA1 GLN 278 HG2 -0.11 -0.18 0.03 -0.04 2.40 2.11 3htwA1 GLN 278 HG3 -0.06 0.05 -0.20 -0.04 2.39 2.14 3htwA1 GLN 278 HE21 0.10 0.08 0.02 -0.04 6.97 7.12 3htwA1 GLN 278 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.66 3htwA1 GLU 279 H -0.11 0.20 0.17 -0.55 8.60 8.32 3htwA1 GLU 279 HA -0.09 0.08 0.34 -0.75 4.29 3.87 3htwA1 GLU 279 HB2 -0.05 0.02 -0.24 -0.04 2.09 1.78 3htwA1 GLU 279 HB3 -0.06 0.05 0.18 -0.04 1.99 2.11 3htwA1 GLU 279 HG2 -0.04 0.09 0.06 -0.04 2.34 2.40 3htwA1 GLU 279 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.23 3htwA1 GLY 280 H -0.11 0.11 -0.27 -0.55 8.43 7.61 3htwA1 GLY 280 HA2 -0.15 0.01 0.04 -0.51 4.01 3.40 3htwA1 GLY 280 HA3 -0.22 0.18 0.06 -0.51 4.01 3.53 3htwA1 GLN 281 H -0.07 0.27 -0.35 -0.55 8.47 7.78 3htwA1 GLN 281 HA -0.04 0.10 0.89 -0.75 4.36 4.55 3htwA1 GLN 281 HB2 -0.04 0.11 0.05 -0.04 2.15 2.23 3htwA1 GLN 281 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 3htwA1 GLN 281 HG2 -0.15 0.00 -0.04 -0.04 2.40 2.17 3htwA1 GLN 281 HG3 -0.13 0.18 -0.37 -0.04 2.39 2.03 3htwA1 GLN 281 HE21 -0.04 -0.08 -0.04 -0.04 6.97 6.77 3htwA1 GLN 281 HE22 -0.07 0.12 -0.03 -0.04 7.69 7.67 3htwA1 GLN 282 H 0.13 0.16 0.12 -0.55 8.47 8.34 3htwA1 GLN 282 HA 0.03 -0.04 0.28 -0.75 4.36 3.88 3htwA1 GLN 282 HB2 0.02 0.27 0.13 -0.04 2.15 2.53 3htwA1 GLN 282 HB3 -0.01 -0.11 0.08 -0.04 2.02 1.94 3htwA1 GLN 282 HG2 0.00 0.20 -0.39 -0.04 2.40 2.18 3htwA1 GLN 282 HG3 -0.01 0.01 -0.31 -0.04 2.39 2.04 3htwA1 GLN 282 HE21 0.00 0.02 -0.16 -0.04 6.97 6.79 3htwA1 GLN 282 HE22 0.00 0.44 -0.07 -0.04 7.69 8.02 3htwA1 GLY 283 H 0.20 0.12 -0.38 -0.55 8.43 7.82 3htwA1 GLY 283 HA2 -0.05 0.10 0.28 -0.51 4.01 3.84 3htwA1 GLY 283 HA3 -0.24 0.11 0.16 -0.51 4.01 3.53 3htwA1 PRO 284 HA -0.11 0.17 0.40 -0.51 4.44 4.39 3htwA1 PRO 284 HB2 -0.03 -0.04 -0.00 -0.04 2.28 2.16 3htwA1 PRO 284 HB3 0.00 0.12 -0.04 -0.04 2.02 2.06 3htwA1 PRO 284 HG2 -0.12 0.04 0.03 -0.04 2.03 1.95 3htwA1 PRO 284 HG3 -0.29 0.14 -0.01 -0.04 2.03 1.83 3htwA1 PRO 284 HD2 -0.04 -0.05 0.02 -0.04 3.68 3.57 3htwA1 PRO 284 HD3 -0.77 0.14 0.07 -0.04 3.65 3.05 3htwA1 GLN 285 H -0.05 0.03 -0.33 -0.55 8.47 7.58 3htwA1 GLN 285 HA -0.09 0.06 0.32 -0.75 4.36 3.90 3htwA1 GLN 285 HB2 -0.06 0.05 0.04 -0.04 2.15 2.15 3htwA1 GLN 285 HB3 -0.09 -0.00 -0.03 -0.04 2.02 1.86 3htwA1 GLN 285 HG2 -0.03 -0.00 -0.00 -0.04 2.40 2.33 3htwA1 GLN 285 HG3 -0.04 0.05 0.01 -0.04 2.39 2.37 3htwA1 GLN 285 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 3htwA1 GLN 285 HE22 -0.00 0.06 -0.04 -0.04 7.69 7.66 3htwA1 GLN 286 H -0.05 0.57 -0.25 -0.55 8.47 8.19 3htwA1 GLN 286 HA -0.02 -0.03 0.40 -0.75 4.36 3.95 3htwA1 GLN 286 HB2 0.04 0.13 0.09 -0.04 2.15 2.37 3htwA1 GLN 286 HB3 0.22 0.01 -0.13 -0.04 2.02 2.08 3htwA1 GLN 286 HG2 0.16 -0.11 -0.05 -0.04 2.40 2.35 3htwA1 GLN 286 HG3 0.05 0.19 -0.01 -0.04 2.39 2.58 3htwA1 GLN 286 HE21 0.19 0.20 -0.16 -0.04 6.97 7.16 3htwA1 GLN 286 HE22 0.25 -0.15 -0.04 -0.04 7.69 7.71 3htwA1 ALA 287 H -0.11 0.48 -0.11 -0.55 8.40 8.12 3htwA1 ALA 287 HA -0.06 0.05 0.37 -0.75 4.34 3.95 3htwA1 ALA 287 HB3 -0.20 0.02 0.11 -0.04 1.41 1.30 3htwA1 GLU 288 H -0.45 0.64 -0.05 -0.55 8.60 8.20 3htwA1 GLU 288 HA -0.29 0.05 0.36 -0.75 4.29 3.65 3htwA1 GLU 288 HB2 -0.26 -0.00 0.06 -0.04 2.09 1.84 3htwA1 GLU 288 HB3 -0.17 0.01 0.15 -0.04 1.99 1.94 3htwA1 GLU 288 HG2 -0.04 -0.07 -0.06 -0.04 2.34 2.13 3htwA1 GLU 288 HG3 -0.05 0.02 -0.37 -0.04 2.34 1.91 3htwA1 LEU 289 H -0.10 0.67 -0.07 -0.55 8.37 8.33 3htwA1 LEU 289 HA -0.03 -0.03 0.34 -0.75 4.35 3.88 3htwA1 LEU 289 HB2 -0.11 -0.03 0.12 -0.04 1.64 1.59 3htwA1 LEU 289 HB3 -0.05 0.07 0.15 -0.04 1.64 1.77 3htwA1 LEU 289 HG 0.05 0.04 -0.24 -0.04 1.64 1.46 3htwA1 LEU 289 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.84 3htwA1 LEU 289 HD23 -0.32 -0.04 -0.04 -0.04 0.89 0.46 3htwA1 LEU 290 H 0.06 0.67 -0.15 -0.55 8.37 8.40 3htwA1 LEU 290 HA 0.10 -0.02 0.37 -0.75 4.35 4.04 3htwA1 LEU 290 HB2 0.05 0.12 0.09 -0.04 1.64 1.85 3htwA1 LEU 290 HB3 0.04 -0.00 -0.10 -0.04 1.64 1.54 3htwA1 LEU 290 HG 0.34 -0.00 0.02 -0.04 1.64 1.95 3htwA1 LEU 290 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 3htwA1 LEU 290 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.84 3htwA1 THR 291 H -0.01 0.66 -0.05 -0.55 8.28 8.33 3htwA1 THR 291 HA 0.02 0.22 0.54 -0.75 4.39 4.42 3htwA1 THR 291 HB 0.05 -0.05 0.07 -0.04 4.32 4.34 3htwA1 THR 291 HG23 0.04 0.06 0.06 -0.04 1.22 1.33 3htwA1 SER 292 H 0.00 0.68 -0.08 -0.55 8.46 8.52 3htwA1 SER 292 HA 0.02 0.02 0.46 -0.75 4.49 4.24 3htwA1 SER 292 HB2 0.01 -0.11 0.09 -0.04 3.95 3.90 3htwA1 SER 292 HB3 0.00 0.08 0.10 -0.04 3.93 4.07 3htwA1 LEU 293 H 0.02 0.34 -0.48 -0.55 8.37 7.70 3htwA1 LEU 293 HA 0.01 0.05 0.66 -0.75 4.35 4.31 3htwA1 LEU 293 HB2 0.04 0.13 0.12 -0.04 1.64 1.89 3htwA1 LEU 293 HB3 0.02 -0.09 0.15 -0.04 1.64 1.68 3htwA1 LEU 293 HG 0.02 0.15 -0.01 -0.04 1.64 1.77 3htwA1 LEU 293 HD13 0.07 -0.05 -0.14 -0.04 0.93 0.78 3htwA1 LEU 293 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 3htwA1 GLY 294 H 0.01 0.42 -0.55 -0.55 8.43 7.76 3htwA1 GLY 294 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 3htwA1 GLY 294 HA3 0.01 0.04 0.51 -0.51 4.01 4.06 3htwA1 ALA 295 H 0.02 0.38 -0.03 -0.55 8.40 8.22 3htwA1 ALA 295 HA 0.01 0.07 0.50 -0.75 4.34 4.16 3htwA1 ALA 295 HB3 0.01 -0.02 -0.10 -0.04 1.41 1.26 3htwA1 ASP 296 H 0.00 0.16 0.06 -0.55 8.40 8.07 3htwA1 ASP 296 HA 0.00 0.13 0.45 -0.75 4.63 4.46 3htwA1 ASP 296 HB2 -0.00 0.08 0.10 -0.04 2.71 2.84 3htwA1 ASP 296 HB3 -0.01 0.06 0.12 -0.04 2.70 2.83 3htwA1 PRO 297 HA 0.01 0.01 0.32 -0.51 4.44 4.27 3htwA1 PRO 297 HB2 0.02 0.11 -0.18 -0.04 2.28 2.19 3htwA1 PRO 297 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 3htwA1 PRO 297 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 3htwA1 PRO 297 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 3htwA1 PRO 297 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 3htwA1 PRO 297 HD3 0.02 0.29 0.27 -0.04 3.65 4.19 3htwA1 ALA 298 H -0.01 0.06 -0.34 -0.55 8.40 7.56 3htwA1 ALA 298 HA -0.02 0.17 0.51 -0.75 4.34 4.24 3htwA1 ALA 298 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.39 3htwA1 ARG 299 H -0.03 0.48 -0.45 -0.55 8.46 7.90 3htwA1 ARG 299 HA -0.12 0.27 0.92 -0.75 4.34 4.65 3htwA1 ARG 299 HB2 -0.04 -0.03 0.05 -0.04 1.90 1.85 3htwA1 ARG 299 HB3 -0.06 0.02 0.17 -0.04 1.80 1.89 3htwA1 ARG 299 HG2 -0.04 -0.23 -0.30 -0.04 1.67 1.05 3htwA1 ARG 299 HG3 -0.03 0.05 -0.03 -0.04 1.67 1.62 3htwA1 ARG 299 HD2 -0.10 0.16 0.16 -0.04 3.22 3.40 3htwA1 ARG 299 HD3 -0.04 -0.08 -0.05 -0.04 3.22 3.01 3htwA1 ILE 300 H -0.05 0.35 -0.15 -0.55 8.25 7.86 3htwA1 ILE 300 HA -0.05 0.27 1.06 -0.75 4.18 4.70 3htwA1 ILE 300 HB -0.01 0.04 0.11 -0.04 1.89 1.99 3htwA1 ILE 300 HG12 -0.02 -0.02 -0.17 -0.04 1.49 1.24 3htwA1 ILE 300 HG13 -0.02 0.14 -0.43 -0.04 1.21 0.85 3htwA1 ILE 300 HG23 -0.01 -0.04 -0.28 -0.04 0.93 0.56 3htwA1 ILE 300 HD13 0.01 -0.05 -0.38 -0.04 0.88 0.41 3htwA1 MET 301 H -0.02 0.80 0.29 -0.55 8.47 8.99 3htwA1 MET 301 HA -0.01 0.26 0.87 -0.75 4.52 4.90 3htwA1 MET 301 HB2 -0.04 0.09 -0.17 -0.04 2.15 1.99 3htwA1 MET 301 HB3 0.06 -0.04 0.12 -0.04 2.03 2.13 3htwA1 MET 301 HG2 0.07 -0.14 -0.46 -0.04 2.63 2.06 3htwA1 MET 301 HG3 0.05 0.03 -0.37 -0.04 2.56 2.23 3htwA1 MET 301 HE3 0.20 0.00 -0.17 -0.04 2.10 2.10 3htwA1 ILE 302 H 0.00 0.82 0.21 -0.55 8.25 8.73 3htwA1 ILE 302 HA -0.00 0.04 0.58 -0.75 4.18 4.04 3htwA1 ILE 302 HB -0.03 0.01 0.13 -0.04 1.89 1.95 3htwA1 ILE 302 HG12 -0.01 0.17 -0.09 -0.04 1.49 1.52 3htwA1 ILE 302 HG13 -0.03 -0.02 -0.07 -0.04 1.21 1.05 3htwA1 ILE 302 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 3htwA1 ILE 302 HD13 0.02 -0.00 -0.23 -0.04 0.88 0.63 3htwA1 GLY 303 H -0.04 0.13 0.05 -0.55 8.43 8.03 3htwA1 GLY 303 HA2 -0.04 0.00 0.54 -0.51 4.01 4.00 3htwA1 GLY 303 HA3 -0.20 0.40 0.41 -0.51 4.01 4.12 3htwA1 HIS 304 H -0.02 0.14 0.18 -0.55 8.41 8.17 3htwA1 HIS 304 HA -0.12 -0.10 0.36 -0.75 4.63 4.02 3htwA1 HIS 304 HB2 -0.19 0.08 0.14 -0.04 3.26 3.25 3htwA1 HIS 304 HB3 -0.17 -0.04 0.24 -0.04 3.20 3.19 3htwA1 HIS 304 HD2 -0.86 0.10 0.04 -0.04 6.97 6.21 3htwA1 HIS 304 HE1 -0.56 0.09 -0.07 -0.04 7.75 7.17 3htwA1 MET 305 H -0.08 0.47 -0.18 -0.55 8.47 8.13 3htwA1 MET 305 HA -0.04 0.08 0.36 -0.75 4.52 4.16 3htwA1 MET 305 HB2 -0.16 0.08 -0.11 -0.04 2.15 1.92 3htwA1 MET 305 HB3 -0.11 -0.02 -0.07 -0.04 2.03 1.79 3htwA1 MET 305 HG2 -0.06 0.11 -0.34 -0.04 2.63 2.31 3htwA1 MET 305 HG3 -0.05 0.07 -0.06 -0.04 2.56 2.48 3htwA1 MET 305 HE3 -0.48 0.02 -0.13 -0.04 2.10 1.47 3htwA1 ASP 306 H -0.28 0.01 -0.18 -0.55 8.40 7.40 3htwA1 ASP 306 HA -0.54 0.19 0.42 -0.75 4.63 3.94 3htwA1 ASP 306 HB2 0.00 0.05 0.03 -0.04 2.71 2.75 3htwA1 ASP 306 HB3 -0.22 0.00 0.10 -0.04 2.70 2.53 3htwA1 GLY 307 H -0.10 0.34 -0.73 -0.55 8.43 7.39 3htwA1 GLY 307 HA2 -0.08 0.04 0.27 -0.51 4.01 3.73 3htwA1 GLY 307 HA3 -0.10 -0.03 0.24 -0.51 4.01 3.61 3htwA1 ASN 308 H -0.05 0.44 -0.50 -0.55 8.53 7.87 3htwA1 ASN 308 HA -0.15 0.13 0.83 -0.75 4.76 4.82 3htwA1 ASN 308 HB2 -0.58 0.07 0.01 -0.04 2.88 2.34 3htwA1 ASN 308 HB3 -0.27 0.03 0.04 -0.04 2.79 2.55 3htwA1 ASN 308 HD21 -0.59 -0.10 0.09 -0.04 7.03 6.39 3htwA1 ASN 308 HD22 -1.17 0.60 0.19 -0.04 7.74 7.32 3htwA1 THR 309 H -0.02 0.15 0.07 -0.55 8.28 7.93 3htwA1 THR 309 HA 0.11 0.30 0.90 -0.75 4.39 4.95 3htwA1 THR 309 HB 0.04 0.00 0.16 -0.04 4.32 4.48 3htwA1 THR 309 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 3htwA1 ASP 310 H 0.10 0.12 -0.15 -0.55 8.40 7.92 3htwA1 ASP 310 HA 0.08 0.25 0.83 -0.75 4.63 5.04 3htwA1 ASP 310 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 3htwA1 ASP 310 HB3 0.05 -0.02 0.20 -0.04 2.70 2.89 3htwA1 PRO 311 HA 0.24 0.06 0.32 -0.51 4.44 4.55 3htwA1 PRO 311 HB2 0.07 0.07 -0.02 -0.04 2.28 2.36 3htwA1 PRO 311 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 3htwA1 PRO 311 HG2 0.07 -0.01 0.03 -0.04 2.03 2.08 3htwA1 PRO 311 HG3 0.04 0.11 0.05 -0.04 2.03 2.19 3htwA1 PRO 311 HD2 0.07 0.08 0.27 -0.04 3.68 4.06 3htwA1 PRO 311 HD3 0.05 0.28 0.11 -0.04 3.65 4.06 3htwA1 ALA 312 H 0.13 0.10 -0.47 -0.55 8.40 7.61 3htwA1 ALA 312 HA 0.09 0.11 0.40 -0.75 4.34 4.19 3htwA1 ALA 312 HB3 0.08 0.02 0.03 -0.04 1.41 1.49 3htwA1 TYR 313 H 0.24 0.42 -0.13 -0.55 8.29 8.26 3htwA1 TYR 313 HA -0.04 0.03 0.40 -0.75 4.56 4.21 3htwA1 TYR 313 HB2 -0.05 -0.04 0.12 -0.04 3.06 3.04 3htwA1 TYR 313 HB3 -0.12 0.20 0.14 -0.04 2.98 3.16 3htwA1 TYR 313 HD2 -0.44 0.03 -0.06 -0.04 7.15 6.64 3htwA1 TYR 313 HE2 -0.19 -0.08 -0.04 -0.04 6.85 6.50 3htwA1 HIS 314 H 0.34 0.17 -0.28 -0.55 8.41 8.10 3htwA1 HIS 314 HA -0.17 0.05 0.39 -0.75 4.63 4.14 3htwA1 HIS 314 HB2 -0.01 0.09 0.03 -0.04 3.26 3.34 3htwA1 HIS 314 HB3 -0.03 0.04 -0.07 -0.04 3.20 3.09 3htwA1 HIS 314 HD2 -0.07 -0.05 -0.16 -0.04 6.97 6.64 3htwA1 HIS 314 HE1 0.08 -0.12 -0.47 -0.04 7.75 7.19 3htwA1 ARG 315 H 0.06 0.54 -0.08 -0.55 8.46 8.43 3htwA1 ARG 315 HA -0.20 0.08 0.36 -0.75 4.34 3.82 3htwA1 ARG 315 HB2 0.05 0.02 0.13 -0.04 1.90 2.06 3htwA1 ARG 315 HB3 0.08 0.01 -0.03 -0.04 1.80 1.82 3htwA1 ARG 315 HG2 0.20 0.03 -0.00 -0.04 1.67 1.85 3htwA1 ARG 315 HG3 0.04 0.05 0.04 -0.04 1.67 1.76 3htwA1 ARG 315 HD2 0.09 -0.08 -0.09 -0.04 3.22 3.09 3htwA1 ARG 315 HD3 0.11 0.01 -0.04 -0.04 3.22 3.26 3htwA1 GLU 316 H -0.02 0.49 -0.23 -0.55 8.60 8.29 3htwA1 GLU 316 HA -0.03 0.04 0.35 -0.75 4.29 3.90 3htwA1 GLU 316 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 3htwA1 GLU 316 HB3 -0.08 0.05 0.10 -0.04 1.99 2.02 3htwA1 GLU 316 HG2 0.03 0.00 -0.19 -0.04 2.34 2.14 3htwA1 GLU 316 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 3htwA1 THR 317 H -0.18 0.39 -0.25 -0.55 8.28 7.69 3htwA1 THR 317 HA 0.04 -0.06 0.33 -0.75 4.39 3.95 3htwA1 THR 317 HB -0.19 0.15 0.04 -0.04 4.32 4.29 3htwA1 THR 317 HG23 -0.11 0.01 -0.24 -0.04 1.22 0.84 3htwA1 LEU 318 H -0.09 0.60 -0.19 -0.55 8.37 8.13 3htwA1 LEU 318 HA -0.01 0.15 0.37 -0.75 4.35 4.11 3htwA1 LEU 318 HB2 -0.22 0.03 0.11 -0.04 1.64 1.51 3htwA1 LEU 318 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.54 3htwA1 LEU 318 HG -0.14 0.01 -0.04 -0.04 1.64 1.43 3htwA1 LEU 318 HD13 -0.79 -0.05 -0.18 -0.04 0.93 -0.13 3htwA1 LEU 318 HD23 -0.03 0.05 -0.02 -0.04 0.89 0.85 3htwA1 ARG 319 H -0.05 0.38 -0.45 -0.55 8.46 7.79 3htwA1 ARG 319 HA -0.02 0.01 0.39 -0.75 4.34 3.96 3htwA1 ARG 319 HB2 -0.10 0.08 0.18 -0.04 1.90 2.02 3htwA1 ARG 319 HB3 -0.33 -0.01 0.00 -0.04 1.80 1.42 3htwA1 ARG 319 HG2 -0.11 -0.02 0.05 -0.04 1.67 1.55 3htwA1 ARG 319 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.65 3htwA1 ARG 319 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3htwA1 ARG 319 HD3 -0.08 -0.03 0.00 -0.04 3.22 3.07 3htwA1 HIS 320 H -0.00 0.41 -0.44 -0.55 8.41 7.83 3htwA1 HIS 320 HA -0.00 0.09 0.54 -0.75 4.63 4.51 3htwA1 HIS 320 HB2 -0.02 0.10 0.07 -0.04 3.26 3.37 3htwA1 HIS 320 HB3 -0.01 0.00 0.06 -0.04 3.20 3.21 3htwA1 HIS 320 HD2 -0.05 0.13 0.15 -0.04 6.97 7.15 3htwA1 HIS 320 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.60 3htwA1 GLY 321 H 0.04 0.52 -0.39 -0.55 8.43 8.06 3htwA1 GLY 321 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 3htwA1 GLY 321 HA3 0.03 0.03 0.46 -0.51 4.01 4.03 3htwA1 VAL 322 H 0.07 -0.07 -0.43 -0.55 8.24 7.26 3htwA1 VAL 322 HA 0.01 0.40 0.66 -0.75 4.13 4.45 3htwA1 VAL 322 HB 0.00 0.08 0.06 -0.04 2.12 2.22 3htwA1 VAL 322 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 3htwA1 VAL 322 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 3htwA1 SER 323 H -0.01 0.61 0.37 -0.55 8.46 8.90 3htwA1 SER 323 HA 0.03 0.17 0.85 -0.75 4.49 4.78 3htwA1 SER 323 HB2 -0.02 0.02 0.07 -0.04 3.95 3.99 3htwA1 SER 323 HB3 0.02 -0.05 -0.04 -0.04 3.93 3.82 3htwA1 ILE 324 H 0.06 0.81 0.36 -0.55 8.25 8.93 3htwA1 ILE 324 HA 0.03 0.18 0.99 -0.75 4.18 4.62 3htwA1 ILE 324 HB 0.03 -0.09 -0.00 -0.04 1.89 1.79 3htwA1 ILE 324 HG12 0.09 0.20 0.06 -0.04 1.49 1.80 3htwA1 ILE 324 HG13 0.25 -0.11 -0.17 -0.04 1.21 1.15 3htwA1 ILE 324 HG23 -0.02 0.01 -0.30 -0.04 0.93 0.58 3htwA1 ILE 324 HD13 0.21 -0.02 -0.13 -0.04 0.88 0.89 3htwA1 ALA 325 H 0.05 0.58 0.19 -0.55 8.40 8.67 3htwA1 ALA 325 HA 0.20 0.31 1.05 -0.75 4.34 5.14 3htwA1 ALA 325 HB3 0.10 -0.00 -0.21 -0.04 1.41 1.26 3htwA1 PHE 326 H 0.39 0.88 0.24 -0.55 8.34 9.29 3htwA1 PHE 326 HA 0.05 -0.13 0.67 -0.75 4.62 4.45 3htwA1 PHE 326 HB2 0.01 0.15 0.29 -0.04 3.15 3.56 3htwA1 PHE 326 HB3 0.01 -0.06 0.14 -0.04 3.06 3.11 3htwA1 PHE 326 HD2 0.02 -0.00 -0.09 -0.04 7.28 7.17 3htwA1 PHE 326 HE2 -0.02 0.06 -0.10 -0.04 7.38 7.29 3htwA1 PHE 326 HZ -0.28 0.01 -0.20 -0.04 7.32 6.80 3htwA1 ASP 327 H 0.07 0.11 -0.17 -0.55 8.40 7.86 3htwA1 ASP 327 HA 0.07 0.14 0.99 -0.75 4.63 5.07 3htwA1 ASP 327 HB2 0.00 0.08 0.02 -0.04 2.71 2.78 3htwA1 ASP 327 HB3 0.09 0.06 -0.24 -0.04 2.70 2.56 3htwA1 ARG 328 H 0.06 -0.01 -0.22 -0.55 8.46 7.74 3htwA1 ARG 328 HA 0.15 0.49 0.53 -0.75 4.34 4.75 3htwA1 ARG 328 HB2 -0.06 -0.11 0.00 -0.04 1.90 1.69 3htwA1 ARG 328 HB3 -0.10 0.07 0.16 -0.04 1.80 1.89 3htwA1 ARG 328 HG2 -0.13 0.19 -0.09 -0.04 1.67 1.60 3htwA1 ARG 328 HG3 -0.14 -0.21 -0.35 -0.04 1.67 0.93 3htwA1 ARG 328 HD2 -0.44 -0.10 0.01 -0.04 3.22 2.65 3htwA1 ARG 328 HD3 -0.27 0.04 0.02 -0.04 3.22 2.97 3htwA1 ILE 329 H 0.10 0.49 -0.00 -0.55 8.25 8.28 3htwA1 ILE 329 HA 0.13 -0.04 0.40 -0.75 4.18 3.91 3htwA1 ILE 329 HB -0.02 0.07 0.05 -0.04 1.89 1.94 3htwA1 ILE 329 HG12 0.10 -0.07 -0.00 -0.04 1.49 1.49 3htwA1 ILE 329 HG13 0.10 -0.03 -0.00 -0.04 1.21 1.23 3htwA1 ILE 329 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3htwA1 ILE 329 HD13 -0.02 -0.01 0.05 -0.04 0.88 0.86 3htwA1 GLY 330 H 0.21 0.06 0.06 -0.55 8.43 8.21 3htwA1 GLY 330 HA2 0.14 -0.09 0.21 -0.51 4.01 3.76 3htwA1 GLY 330 HA3 0.34 0.33 0.64 -0.51 4.01 4.81 3htwA1 LEU 331 H 0.04 0.53 -0.20 -0.55 8.37 8.19 3htwA1 LEU 331 HA -0.26 0.28 0.79 -0.75 4.35 4.42 3htwA1 LEU 331 HB2 -1.03 0.05 0.02 -0.04 1.64 0.64 3htwA1 LEU 331 HB3 -0.31 0.03 0.21 -0.04 1.64 1.53 3htwA1 LEU 331 HG -0.38 -0.11 -0.13 -0.04 1.64 0.98 3htwA1 LEU 331 HD13 -0.90 0.05 -0.03 -0.04 0.93 0.01 3htwA1 LEU 331 HD23 -0.70 -0.01 0.01 -0.04 0.89 0.14 3htwA1 GLN 332 H -0.07 0.71 0.27 -0.55 8.47 8.83 3htwA1 GLN 332 HA -0.04 0.43 1.04 -0.75 4.36 5.04 3htwA1 GLN 332 HB2 -0.00 0.10 0.07 -0.04 2.15 2.27 3htwA1 GLN 332 HB3 0.00 -0.14 -0.04 -0.04 2.02 1.80 3htwA1 GLN 332 HG2 0.04 -0.04 -0.24 -0.04 2.40 2.11 3htwA1 GLN 332 HG3 0.03 0.23 -0.37 -0.04 2.39 2.23 3htwA1 GLN 332 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 3htwA1 GLN 332 HE22 0.02 0.17 0.01 -0.04 7.69 7.85 3htwA1 GLY 333 H -0.04 0.43 -0.27 -0.55 8.43 8.00 3htwA1 GLY 333 HA2 -0.04 0.27 0.20 -0.51 4.01 3.94 3htwA1 GLY 333 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 3htwA1 MET 334 H -0.10 0.14 -0.57 -0.55 8.47 7.41 3htwA1 MET 334 HA -0.06 0.12 0.65 -0.75 4.52 4.48 3htwA1 MET 334 HB2 -0.16 0.06 -0.14 -0.04 2.15 1.87 3htwA1 MET 334 HB3 -0.20 -0.01 -0.00 -0.04 2.03 1.78 3htwA1 MET 334 HG2 -0.22 0.02 -0.05 -0.04 2.63 2.33 3htwA1 MET 334 HG3 -0.10 -0.00 -0.13 -0.04 2.56 2.28 3htwA1 MET 334 HE3 -0.05 0.00 -0.08 -0.04 2.10 1.94 3htwA1 VAL 335 H -0.04 0.28 -0.09 -0.55 8.24 7.84 3htwA1 VAL 335 HA -0.03 -0.01 0.31 -0.75 4.13 3.64 3htwA1 VAL 335 HB -0.02 0.00 0.01 -0.04 2.12 2.07 3htwA1 VAL 335 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 3htwA1 VAL 335 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.85 3htwA1 GLY 336 H -0.03 0.13 -0.11 -0.55 8.43 7.87 3htwA1 GLY 336 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.76 3htwA1 GLY 336 HA3 -0.05 0.13 0.70 -0.51 4.01 4.28 3htwA1 THR 337 H -0.08 0.39 -0.28 -0.55 8.28 7.77 3htwA1 THR 337 HA -0.08 0.05 0.31 -0.75 4.39 3.91 3htwA1 THR 337 HB -0.12 0.19 -0.02 -0.04 4.32 4.33 3htwA1 THR 337 HG23 -0.10 0.01 -0.27 -0.04 1.22 0.82 3htwA1 PRO 338 HA -0.02 0.13 0.67 -0.51 4.44 4.71 3htwA1 PRO 338 HB2 0.01 -0.11 0.12 -0.04 2.28 2.26 3htwA1 PRO 338 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 3htwA1 PRO 338 HG2 0.01 -0.03 -0.16 -0.04 2.03 1.80 3htwA1 PRO 338 HG3 -0.00 0.30 -0.04 -0.04 2.03 2.25 3htwA1 PRO 338 HD2 -0.05 0.04 0.08 -0.04 3.68 3.71 3htwA1 PRO 338 HD3 -0.05 0.18 0.06 -0.04 3.65 3.80 3htwA1 THR 339 H 0.01 0.09 0.18 -0.55 8.28 8.01 3htwA1 THR 339 HA 0.01 0.20 0.63 -0.75 4.39 4.47 3htwA1 THR 339 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 3htwA1 THR 339 HG23 0.01 0.05 -0.00 -0.04 1.22 1.24 3htwA1 ASP 340 H 0.06 0.25 0.11 -0.55 8.40 8.26 3htwA1 ASP 340 HA 0.08 0.11 0.41 -0.75 4.63 4.47 3htwA1 ASP 340 HB2 0.11 0.04 0.08 -0.04 2.71 2.89 3htwA1 ASP 340 HB3 0.10 0.06 -0.03 -0.04 2.70 2.79 3htwA1 ALA 341 H 0.04 0.08 -0.17 -0.55 8.40 7.80 3htwA1 ALA 341 HA 0.03 0.13 0.38 -0.75 4.34 4.13 3htwA1 ALA 341 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 3htwA1 GLU 342 H 0.03 0.03 -0.33 -0.55 8.60 7.79 3htwA1 GLU 342 HA 0.03 0.09 0.44 -0.75 4.29 4.09 3htwA1 GLU 342 HB2 0.03 0.12 0.14 -0.04 2.09 2.34 3htwA1 GLU 342 HB3 0.03 0.06 0.04 -0.04 1.99 2.08 3htwA1 GLU 342 HG2 0.02 0.07 0.04 -0.04 2.34 2.42 3htwA1 GLU 342 HG3 0.02 -0.11 0.06 -0.04 2.34 2.27 3htwA1 ARG 343 H 0.07 0.40 -0.14 -0.55 8.46 8.23 3htwA1 ARG 343 HA 0.18 0.09 0.39 -0.75 4.34 4.25 3htwA1 ARG 343 HB2 0.10 0.05 0.15 -0.04 1.90 2.16 3htwA1 ARG 343 HB3 0.26 -0.04 -0.03 -0.04 1.80 1.95 3htwA1 ARG 343 HG2 0.11 0.08 -0.02 -0.04 1.67 1.81 3htwA1 ARG 343 HG3 0.08 0.17 -0.13 -0.04 1.67 1.75 3htwA1 ARG 343 HD2 0.10 -0.10 -0.09 -0.04 3.22 3.09 3htwA1 ARG 343 HD3 0.17 -0.06 -0.09 -0.04 3.22 3.20 3htwA1 LEU 344 H 0.04 0.65 -0.11 -0.55 8.37 8.40 3htwA1 LEU 344 HA -0.06 0.00 0.40 -0.75 4.35 3.94 3htwA1 LEU 344 HB2 0.01 0.10 0.11 -0.04 1.64 1.81 3htwA1 LEU 344 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.56 3htwA1 LEU 344 HG 0.01 0.05 0.03 -0.04 1.64 1.69 3htwA1 LEU 344 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 3htwA1 LEU 344 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 3htwA1 SER 345 H 0.02 0.41 -0.31 -0.55 8.46 8.03 3htwA1 SER 345 HA -0.00 0.04 0.44 -0.75 4.49 4.22 3htwA1 SER 345 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 3htwA1 SER 345 HB3 0.02 0.17 0.22 -0.04 3.93 4.30 3htwA1 VAL 346 H 0.03 0.48 -0.08 -0.55 8.24 8.12 3htwA1 VAL 346 HA -0.01 0.01 0.43 -0.75 4.13 3.80 3htwA1 VAL 346 HB 0.16 0.13 0.15 -0.04 2.12 2.51 3htwA1 VAL 346 HG13 -0.27 -0.02 -0.15 -0.04 0.97 0.49 3htwA1 VAL 346 HG23 0.04 0.03 0.07 -0.04 0.95 1.04 3htwA1 LEU 347 H -0.08 0.59 -0.12 -0.55 8.37 8.21 3htwA1 LEU 347 HA -0.40 0.02 0.38 -0.75 4.35 3.60 3htwA1 LEU 347 HB2 -0.65 0.04 0.05 -0.04 1.64 1.05 3htwA1 LEU 347 HB3 -0.23 0.05 0.10 -0.04 1.64 1.52 3htwA1 LEU 347 HG -0.27 -0.03 -0.17 -0.04 1.64 1.14 3htwA1 LEU 347 HD13 -0.88 -0.01 -0.04 -0.04 0.93 -0.03 3htwA1 LEU 347 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 3htwA1 THR 348 H -0.07 0.69 -0.15 -0.55 8.28 8.20 3htwA1 THR 348 HA -0.06 0.01 0.47 -0.75 4.39 4.06 3htwA1 THR 348 HB -0.02 -0.01 0.03 -0.04 4.32 4.28 3htwA1 THR 348 HG23 -0.04 0.02 0.03 -0.04 1.22 1.18 3htwA1 THR 349 H -0.03 0.42 -0.26 -0.55 8.28 7.86 3htwA1 THR 349 HA 0.01 0.04 0.43 -0.75 4.39 4.12 3htwA1 THR 349 HB -0.00 0.13 0.18 -0.04 4.32 4.59 3htwA1 THR 349 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.09 3htwA1 LEU 350 H -0.02 0.48 -0.21 -0.55 8.37 8.08 3htwA1 LEU 350 HA 0.21 0.06 0.40 -0.75 4.35 4.27 3htwA1 LEU 350 HB2 -0.04 0.12 0.08 -0.04 1.64 1.75 3htwA1 LEU 350 HB3 0.08 -0.03 -0.08 -0.04 1.64 1.57 3htwA1 LEU 350 HG -0.03 0.18 0.05 -0.04 1.64 1.80 3htwA1 LEU 350 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.73 3htwA1 LEU 350 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.73 3htwA1 LEU 351 H -0.01 0.54 -0.17 -0.55 8.37 8.18 3htwA1 LEU 351 HA 0.03 -0.09 0.43 -0.75 4.35 3.97 3htwA1 LEU 351 HB2 -0.03 0.11 0.16 -0.04 1.64 1.84 3htwA1 LEU 351 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.53 3htwA1 LEU 351 HG -0.07 0.07 -0.01 -0.04 1.64 1.59 3htwA1 LEU 351 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 3htwA1 LEU 351 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 3htwA1 GLY 352 H 0.01 0.54 -0.29 -0.55 8.43 8.13 3htwA1 GLY 352 HA2 -0.01 0.02 0.42 -0.51 4.01 3.92 3htwA1 GLY 352 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 3htwA1 GLU 353 H 0.04 0.23 -0.65 -0.55 8.60 7.67 3htwA1 GLU 353 HA -0.06 0.12 0.72 -0.75 4.29 4.32 3htwA1 GLU 353 HB2 0.16 0.04 0.12 -0.04 2.09 2.36 3htwA1 GLU 353 HB3 -0.08 -0.05 0.16 -0.04 1.99 1.98 3htwA1 GLU 353 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 3htwA1 GLU 353 HG3 0.04 0.13 -0.06 -0.04 2.34 2.41 3htwA1 GLY 354 H -0.05 0.39 -0.53 -0.55 8.43 7.69 3htwA1 GLY 354 HA2 -0.07 -0.01 0.31 -0.51 4.01 3.74 3htwA1 GLY 354 HA3 -0.16 0.08 0.41 -0.51 4.01 3.83 3htwA1 TYR 355 H 0.08 0.46 -0.08 -0.55 8.29 8.21 3htwA1 TYR 355 HA 0.00 0.23 0.64 -0.75 4.56 4.68 3htwA1 TYR 355 HB2 0.00 0.01 -0.12 -0.04 3.06 2.91 3htwA1 TYR 355 HB3 0.02 -0.03 0.03 -0.04 2.98 2.96 3htwA1 TYR 355 HD2 0.01 0.06 -0.02 -0.04 7.15 7.16 3htwA1 TYR 355 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 3htwA1 ALA 356 H 0.04 0.14 -0.34 -0.55 8.40 7.70 3htwA1 ALA 356 HA 0.03 0.03 0.28 -0.75 4.34 3.93 3htwA1 ALA 356 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 3htwA1 ASP 357 H 0.04 0.13 -0.36 -0.55 8.40 7.66 3htwA1 ASP 357 HA 0.03 0.04 0.36 -0.75 4.63 4.30 3htwA1 ASP 357 HB2 0.04 0.03 -0.04 -0.04 2.71 2.70 3htwA1 ASP 357 HB3 0.03 0.07 0.00 -0.04 2.70 2.76 3htwA1 ARG 358 H 0.09 0.63 -0.32 -0.55 8.46 8.29 3htwA1 ARG 358 HA 0.04 0.24 0.91 -0.75 4.34 4.78 3htwA1 ARG 358 HB2 0.11 -0.03 0.05 -0.04 1.90 1.99 3htwA1 ARG 358 HB3 0.05 0.03 0.22 -0.04 1.80 2.06 3htwA1 ARG 358 HG2 0.09 -0.17 -0.31 -0.04 1.67 1.24 3htwA1 ARG 358 HG3 0.11 0.01 -0.09 -0.04 1.67 1.65 3htwA1 ARG 358 HD2 0.04 0.18 -0.30 -0.04 3.22 3.10 3htwA1 ARG 358 HD3 0.03 0.08 -0.09 -0.04 3.22 3.20 3htwA1 LEU 359 H 0.05 0.37 -0.08 -0.55 8.37 8.16 3htwA1 LEU 359 HA 0.10 0.26 1.07 -0.75 4.35 5.02 3htwA1 LEU 359 HB2 0.00 0.00 0.07 -0.04 1.64 1.67 3htwA1 LEU 359 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.48 3htwA1 LEU 359 HG 0.07 0.18 -0.31 -0.04 1.64 1.54 3htwA1 LEU 359 HD13 -0.03 -0.05 -0.25 -0.04 0.93 0.56 3htwA1 LEU 359 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 3htwA1 LEU 360 H 0.13 0.46 0.36 -0.55 8.37 8.77 3htwA1 LEU 360 HA 0.06 0.32 0.87 -0.75 4.35 4.85 3htwA1 LEU 360 HB2 0.12 -0.09 -0.16 -0.04 1.64 1.47 3htwA1 LEU 360 HB3 0.12 -0.03 -0.05 -0.04 1.64 1.65 3htwA1 LEU 360 HG 0.08 0.26 -0.08 -0.04 1.64 1.86 3htwA1 LEU 360 HD13 0.05 -0.02 -0.42 -0.04 0.93 0.49 3htwA1 LEU 360 HD23 0.18 -0.00 -0.18 -0.04 0.89 0.84 3htwA1 LEU 361 H 0.05 0.37 0.15 -0.55 8.37 8.40 3htwA1 LEU 361 HA 0.08 0.25 1.07 -0.75 4.35 5.00 3htwA1 LEU 361 HB2 -0.03 0.02 0.05 -0.04 1.64 1.65 3htwA1 LEU 361 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 3htwA1 LEU 361 HG -0.01 -0.01 -0.37 -0.04 1.64 1.21 3htwA1 LEU 361 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.75 3htwA1 LEU 361 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 3htwA1 SER 362 H 0.02 0.61 0.47 -0.55 8.46 9.01 3htwA1 SER 362 HA -0.14 0.13 0.54 -0.75 4.49 4.27 3htwA1 SER 362 HB2 0.09 -0.01 -0.25 -0.04 3.95 3.74 3htwA1 SER 362 HB3 0.11 0.20 0.12 -0.04 3.93 4.32 3htwA1 HIS 363 H 0.18 0.09 0.20 -0.55 8.41 8.33 3htwA1 HIS 363 HA 0.21 0.15 0.78 -0.75 4.63 5.02 3htwA1 HIS 363 HB2 0.14 -0.16 -0.09 -0.04 3.26 3.11 3htwA1 HIS 363 HB3 0.23 0.12 -0.09 -0.04 3.20 3.42 3htwA1 HIS 363 HD2 0.17 0.19 -0.00 -0.04 6.97 7.28 3htwA1 HIS 363 HE1 0.06 0.21 -0.03 -0.04 7.75 7.95 3htwA1 ASP 364 H 0.25 0.24 0.32 -0.55 8.40 8.66 3htwA1 ASP 364 HA 0.30 0.03 0.26 -0.75 4.63 4.46 3htwA1 ASP 364 HB2 0.05 0.22 -0.12 -0.04 2.71 2.82 3htwA1 ASP 364 HB3 0.35 0.15 0.28 -0.04 2.70 3.43 3htwA1 SER 365 H 0.20 -0.10 -0.14 -0.55 8.46 7.88 3htwA1 SER 365 HA -0.79 0.21 0.30 -0.75 4.49 3.45 3htwA1 SER 365 HB2 -0.28 0.12 -0.06 -0.04 3.95 3.69 3htwA1 SER 365 HB3 -0.14 -0.04 -0.22 -0.04 3.93 3.48 3htwA1 ILE 366 H -0.66 0.28 0.06 -0.55 8.25 7.38 3htwA1 ILE 366 HA -0.26 0.29 0.82 -0.75 4.18 4.28 3htwA1 ILE 366 HB -0.82 0.00 0.06 -0.04 1.89 1.08 3htwA1 ILE 366 HG12 -0.59 -0.01 -0.21 -0.04 1.49 0.65 3htwA1 ILE 366 HG13 -0.38 0.06 -0.45 -0.04 1.21 0.40 3htwA1 ILE 366 HG23 -1.15 -0.03 -0.34 -0.04 0.93 -0.62 3htwA1 ILE 366 HD13 -1.10 -0.01 -0.13 -0.04 0.88 -0.40 3htwA1 TRP 367 H -0.03 0.63 0.18 -0.55 7.97 8.21 3htwA1 TRP 367 HA -0.08 0.03 0.49 -0.75 4.62 4.31 3htwA1 TRP 367 HB2 0.03 0.29 0.28 -0.04 3.23 3.78 3htwA1 TRP 367 HB3 0.02 -0.06 0.08 -0.04 3.23 3.22 3htwA1 TRP 367 HD1 -0.15 -0.12 -0.41 -0.04 7.22 6.50 3htwA1 TRP 367 HE1 -0.08 -0.10 -0.14 -0.04 10.20 9.85 3htwA1 TRP 367 HE3 0.01 -0.01 0.05 -0.04 7.59 7.60 3htwA1 TRP 367 HZ2 -0.03 -0.01 -0.12 -0.04 7.44 7.24 3htwA1 TRP 367 HZ3 -0.04 0.06 -0.06 -0.04 7.13 7.05 3htwA1 TRP 367 HH2 -0.03 0.07 -0.13 -0.04 7.19 7.05 3htwA1 HIS 368 H 0.07 0.28 -0.03 -0.55 8.41 8.19 3htwA1 HIS 368 HA 0.17 0.09 0.66 -0.75 4.63 4.80 3htwA1 HIS 368 HB2 0.17 0.05 -0.15 -0.04 3.26 3.30 3htwA1 HIS 368 HB3 0.12 -0.06 0.07 -0.04 3.20 3.29 3htwA1 HIS 368 HD2 0.22 -0.08 -0.26 -0.04 6.97 6.80 3htwA1 HIS 368 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 3htwA1 TRP 369 H 0.05 0.15 0.08 -0.55 7.97 7.70 3htwA1 TRP 369 HA -0.07 0.13 0.73 -0.75 4.62 4.66 3htwA1 TRP 369 HB2 -0.13 -0.03 0.04 -0.04 3.23 3.06 3htwA1 TRP 369 HB3 -0.05 0.15 -0.11 -0.04 3.23 3.18 3htwA1 TRP 369 HD1 -0.06 -0.00 -0.04 -0.04 7.22 7.08 3htwA1 TRP 369 HE1 -0.02 0.06 -0.02 -0.04 10.20 10.18 3htwA1 TRP 369 HE3 0.06 0.09 0.00 -0.04 7.59 7.70 3htwA1 TRP 369 HZ2 0.35 0.02 -0.03 -0.04 7.44 7.74 3htwA1 TRP 369 HZ3 0.15 -0.08 -0.05 -0.04 7.13 7.10 3htwA1 TRP 369 HH2 0.27 -0.03 -0.05 -0.04 7.19 7.34 3htwA1 LEU 370 H -0.05 0.70 0.38 -0.55 8.37 8.86 3htwA1 LEU 370 HA 0.04 0.15 0.71 -0.75 4.35 4.49 3htwA1 LEU 370 HB2 -0.84 -0.10 -0.10 -0.04 1.64 0.56 3htwA1 LEU 370 HB3 -0.55 -0.05 -0.06 -0.04 1.64 0.94 3htwA1 LEU 370 HG -0.31 -0.00 -0.22 -0.04 1.64 1.06 3htwA1 LEU 370 HD13 -0.67 0.00 -0.19 -0.04 0.93 0.04 3htwA1 LEU 370 HD23 -0.22 0.02 -0.16 -0.04 0.89 0.49 3htwA1 GLY 371 H 0.15 0.17 0.06 -0.55 8.43 8.27 3htwA1 GLY 371 HA2 0.17 0.15 0.32 -0.51 4.01 4.14 3htwA1 GLY 371 HA3 0.18 0.02 0.70 -0.51 4.01 4.40 3htwA1 ARG 372 H 0.08 0.03 0.11 -0.55 8.46 8.12 3htwA1 ARG 372 HA 0.04 0.18 0.65 -0.75 4.34 4.45 3htwA1 ARG 372 HB2 0.02 -0.11 0.10 -0.04 1.90 1.87 3htwA1 ARG 372 HB3 -0.00 0.10 -0.02 -0.04 1.80 1.83 3htwA1 ARG 372 HG2 0.02 0.20 -0.00 -0.04 1.67 1.85 3htwA1 ARG 372 HG3 0.04 -0.10 -0.16 -0.04 1.67 1.40 3htwA1 ARG 372 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 3htwA1 ARG 372 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 3htwA1 PRO 373 HA -0.14 0.06 0.31 -0.51 4.44 4.16 3htwA1 PRO 373 HB2 -0.10 0.08 -0.02 -0.04 2.28 2.20 3htwA1 PRO 373 HB3 -0.05 0.00 0.10 -0.04 2.02 2.03 3htwA1 PRO 373 HG2 -0.04 -0.02 0.01 -0.04 2.03 1.94 3htwA1 PRO 373 HG3 -0.02 0.00 0.06 -0.04 2.03 2.04 3htwA1 PRO 373 HD2 -0.00 0.04 0.21 -0.04 3.68 3.88 3htwA1 PRO 373 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 3htwA1 PRO 374 HA -0.22 0.06 0.51 -0.51 4.44 4.28 3htwA1 PRO 374 HB2 -0.44 -0.02 -0.11 -0.04 2.28 1.68 3htwA1 PRO 374 HB3 -0.46 0.00 0.03 -0.04 2.02 1.55 3htwA1 PRO 374 HG2 -2.16 0.02 0.04 -0.04 2.03 -0.11 3htwA1 PRO 374 HG3 -1.65 0.06 0.05 -0.04 2.03 0.45 3htwA1 PRO 374 HD2 -0.67 0.08 0.18 -0.04 3.68 3.22 3htwA1 PRO 374 HD3 -0.78 0.10 0.18 -0.04 3.65 3.11 3htwA1 ALA 375 H -0.11 0.17 0.08 -0.55 8.40 8.00 3htwA1 ALA 375 HA -0.07 0.15 0.75 -0.75 4.34 4.42 3htwA1 ALA 375 HB3 -0.04 0.01 0.04 -0.04 1.41 1.37 3htwA1 ILE 376 H -0.04 0.21 -0.03 -0.55 8.25 7.85 3htwA1 ILE 376 HA -0.02 0.10 0.50 -0.75 4.18 4.01 3htwA1 ILE 376 HB 0.02 0.02 -0.02 -0.04 1.89 1.88 3htwA1 ILE 376 HG12 0.01 0.18 -0.57 -0.04 1.49 1.07 3htwA1 ILE 376 HG13 0.02 -0.03 -0.16 -0.04 1.21 1.00 3htwA1 ILE 376 HG23 0.02 0.01 0.05 -0.04 0.93 0.96 3htwA1 ILE 376 HD13 0.06 -0.02 -0.42 -0.04 0.88 0.45 3htwA1 PRO 377 HA -0.01 0.08 0.44 -0.51 4.44 4.45 3htwA1 PRO 377 HB2 -0.00 -0.10 0.03 -0.04 2.28 2.16 3htwA1 PRO 377 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 3htwA1 PRO 377 HG2 -0.00 -0.07 0.03 -0.04 2.03 1.95 3htwA1 PRO 377 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 3htwA1 PRO 377 HD2 -0.01 0.06 0.23 -0.04 3.68 3.93 3htwA1 PRO 377 HD3 -0.02 0.31 0.26 -0.04 3.65 4.16 3htwA1 GLU 378 H -0.00 0.15 0.17 -0.55 8.60 8.37 3htwA1 GLU 378 HA 0.00 0.12 0.40 -0.75 4.29 4.07 3htwA1 GLU 378 HB2 -0.00 0.04 0.18 -0.04 2.09 2.27 3htwA1 GLU 378 HB3 0.00 -0.08 0.16 -0.04 1.99 2.03 3htwA1 GLU 378 HG2 0.00 0.02 0.02 -0.04 2.34 2.33 3htwA1 GLU 378 HG3 0.00 0.01 -0.14 -0.04 2.34 2.17 3htwA1 ALA 379 H -0.00 0.08 -0.09 -0.55 8.40 7.85 3htwA1 ALA 379 HA 0.00 0.07 0.34 -0.75 4.34 4.00 3htwA1 ALA 379 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 3htwA1 ALA 380 H 0.00 0.40 -0.71 -0.55 8.40 7.55 3htwA1 ALA 380 HA 0.00 0.17 0.88 -0.75 4.34 4.64 3htwA1 ALA 380 HB3 0.00 0.01 -0.00 -0.04 1.41 1.39 3htwA1 LEU 381 H 0.01 0.54 -0.00 -0.55 8.37 8.38 3htwA1 LEU 381 HA 0.04 0.03 0.36 -0.75 4.35 4.03 3htwA1 LEU 381 HB2 0.02 0.10 0.17 -0.04 1.64 1.88 3htwA1 LEU 381 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.55 3htwA1 LEU 381 HG 0.02 -0.05 0.03 -0.04 1.64 1.60 3htwA1 LEU 381 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 3htwA1 LEU 381 HD23 0.01 0.06 0.01 -0.04 0.89 0.93 3htwA1 PRO 382 HA 0.03 0.03 0.47 -0.51 4.44 4.47 3htwA1 PRO 382 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 3htwA1 PRO 382 HB3 0.01 0.00 0.08 -0.04 2.02 2.08 3htwA1 PRO 382 HG2 0.01 0.08 -0.01 -0.04 2.03 2.06 3htwA1 PRO 382 HG3 0.01 0.04 0.02 -0.04 2.03 2.05 3htwA1 PRO 382 HD2 0.01 0.10 -0.21 -0.04 3.68 3.54 3htwA1 PRO 382 HD3 0.01 0.10 0.06 -0.04 3.65 3.78 3htwA1 ALA 383 H 0.01 0.25 -0.37 -0.55 8.40 7.74 3htwA1 ALA 383 HA -0.01 0.11 0.51 -0.75 4.34 4.19 3htwA1 ALA 383 HB3 -0.03 0.00 0.02 -0.04 1.41 1.35 3htwA1 VAL 384 H 0.06 0.37 -0.18 -0.55 8.24 7.94 3htwA1 VAL 384 HA 0.18 0.22 1.06 -0.75 4.13 4.84 3htwA1 VAL 384 HB 0.51 0.02 0.13 -0.04 2.12 2.73 3htwA1 VAL 384 HG13 0.10 0.00 -0.10 -0.04 0.97 0.94 3htwA1 VAL 384 HG23 0.15 0.02 -0.07 -0.04 0.95 1.01 3htwA1 LYS 385 H 0.08 0.29 -0.07 -0.55 8.42 8.16 3htwA1 LYS 385 HA 0.10 0.05 0.35 -0.75 4.32 4.06 3htwA1 LYS 385 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 3htwA1 LYS 385 HB3 0.04 0.04 0.15 -0.04 1.79 1.97 3htwA1 LYS 385 HG2 0.04 -0.02 -0.33 -0.04 1.46 1.11 3htwA1 LYS 385 HG3 0.05 -0.00 -0.02 -0.04 1.46 1.44 3htwA1 LYS 385 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3htwA1 LYS 385 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 3htwA1 LYS 385 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3htwA1 LYS 385 HE3 0.03 0.02 -0.05 -0.04 2.99 2.94 3htwA1 ASP 386 H 0.03 0.21 -0.16 -0.55 8.40 7.93 3htwA1 ASP 386 HA -0.02 0.17 0.79 -0.75 4.63 4.82 3htwA1 ASP 386 HB2 -0.26 0.06 0.10 -0.04 2.71 2.57 3htwA1 ASP 386 HB3 -1.38 -0.09 0.19 -0.04 2.70 1.37 3htwA1 TRP 387 H 0.28 0.47 -0.59 -0.55 7.97 7.59 3htwA1 TRP 387 HA 0.01 0.05 0.51 -0.75 4.62 4.44 3htwA1 TRP 387 HB2 0.05 0.09 -0.12 -0.04 3.23 3.21 3htwA1 TRP 387 HB3 0.08 0.12 0.22 -0.04 3.23 3.61 3htwA1 TRP 387 HD1 0.11 0.05 -0.24 -0.04 7.22 7.10 3htwA1 TRP 387 HE1 0.08 0.27 -0.33 -0.04 10.20 10.18 3htwA1 TRP 387 HE3 0.15 0.03 0.05 -0.04 7.59 7.78 3htwA1 TRP 387 HZ2 -0.01 0.17 0.01 -0.04 7.44 7.57 3htwA1 TRP 387 HZ3 0.38 -0.02 -0.01 -0.04 7.13 7.44 3htwA1 TRP 387 HH2 0.22 -0.04 -0.03 -0.04 7.19 7.29 3htwA1 HIS 388 H -0.30 0.50 0.12 -0.55 8.41 8.19 3htwA1 HIS 388 HA -0.26 0.15 0.62 -0.75 4.63 4.39 3htwA1 HIS 388 HB2 -0.17 0.01 0.03 -0.04 3.26 3.10 3htwA1 HIS 388 HB3 -0.09 0.17 -0.23 -0.04 3.20 3.01 3htwA1 HIS 388 HD2 -0.03 0.26 -0.13 -0.04 6.97 7.03 3htwA1 HIS 388 HE1 0.01 0.02 -0.28 -0.04 7.75 7.45 3htwA1 PRO 389 HA -1.17 0.05 0.46 -0.51 4.44 3.27 3htwA1 PRO 389 HB2 -0.06 0.10 0.07 -0.04 2.28 2.35 3htwA1 PRO 389 HB3 0.15 -0.04 0.07 -0.04 2.02 2.15 3htwA1 PRO 389 HG2 -0.35 0.09 -0.04 -0.04 2.03 1.68 3htwA1 PRO 389 HG3 -0.74 0.07 -0.02 -0.04 2.03 1.29 3htwA1 PRO 389 HD2 -0.16 0.17 0.15 -0.04 3.68 3.80 3htwA1 PRO 389 HD3 -0.11 0.10 0.07 -0.04 3.65 3.67 3htwA1 LEU 390 H 0.25 0.14 -0.45 -0.55 8.37 7.76 3htwA1 LEU 390 HA 0.04 0.23 0.82 -0.75 4.35 4.69 3htwA1 LEU 390 HB2 0.28 0.02 -0.06 -0.04 1.64 1.84 3htwA1 LEU 390 HB3 0.08 0.03 0.06 -0.04 1.64 1.78 3htwA1 LEU 390 HG -0.03 -0.07 -0.14 -0.04 1.64 1.36 3htwA1 LEU 390 HD13 -0.11 0.02 -0.05 -0.04 0.93 0.75 3htwA1 LEU 390 HD23 -0.07 0.06 -0.25 -0.04 0.89 0.58 3htwA1 HIS 391 H -0.33 0.40 0.02 -0.55 8.41 7.95 3htwA1 HIS 391 HA -0.00 0.05 0.39 -0.75 4.63 4.32 3htwA1 HIS 391 HB2 -0.64 0.15 0.25 -0.04 3.26 2.99 3htwA1 HIS 391 HB3 0.04 0.03 0.19 -0.04 3.20 3.41 3htwA1 HIS 391 HD2 0.15 0.14 -0.46 -0.04 6.97 6.76 3htwA1 HIS 391 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.70 3htwA1 ILE 392 H 0.83 0.20 -0.14 -0.55 8.25 8.59 3htwA1 ILE 392 HA -0.15 -0.06 0.45 -0.75 4.18 3.67 3htwA1 ILE 392 HB 0.06 0.06 0.00 -0.04 1.89 1.97 3htwA1 ILE 392 HG12 -0.20 -0.04 -0.05 -0.04 1.49 1.16 3htwA1 ILE 392 HG13 -0.38 -0.00 -0.08 -0.04 1.21 0.70 3htwA1 ILE 392 HG23 -0.05 0.03 -0.18 -0.04 0.93 0.69 3htwA1 ILE 392 HD13 -0.42 0.05 -0.23 -0.04 0.88 0.24 3htwA1 SER 393 H 0.13 0.14 -0.25 -0.55 8.46 7.93 3htwA1 SER 393 HA 0.03 0.04 0.36 -0.75 4.49 4.17 3htwA1 SER 393 HB2 0.07 0.04 0.10 -0.04 3.95 4.12 3htwA1 SER 393 HB3 0.04 0.07 0.01 -0.04 3.93 4.01 3htwA1 ASP 394 H 0.09 0.44 -0.15 -0.55 8.40 8.24 3htwA1 ASP 394 HA 0.05 0.16 0.62 -0.75 4.63 4.70 3htwA1 ASP 394 HB2 0.14 0.02 0.06 -0.04 2.71 2.88 3htwA1 ASP 394 HB3 0.08 -0.05 -0.01 -0.04 2.70 2.68 3htwA1 ASP 395 H 0.06 0.54 0.04 -0.55 8.40 8.49 3htwA1 ASP 395 HA 0.06 0.23 1.05 -0.75 4.63 5.21 3htwA1 ASP 395 HB2 0.07 -0.01 0.09 -0.04 2.71 2.82 3htwA1 ASP 395 HB3 0.14 -0.06 0.01 -0.04 2.70 2.75 3htwA1 ILE 396 H -0.13 0.31 0.23 -0.55 8.25 8.11 3htwA1 ILE 396 HA -0.07 0.04 0.47 -0.75 4.18 3.87 3htwA1 ILE 396 HB -0.13 0.04 0.20 -0.04 1.89 1.96 3htwA1 ILE 396 HG12 -0.60 0.09 -0.10 -0.04 1.49 0.83 3htwA1 ILE 396 HG13 -0.35 -0.03 -0.08 -0.04 1.21 0.71 3htwA1 ILE 396 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 3htwA1 ILE 396 HD13 -0.18 -0.01 -0.11 -0.04 0.88 0.55 3htwA1 LEU 397 H -0.03 0.66 0.09 -0.55 8.37 8.54 3htwA1 LEU 397 HA -0.03 -0.03 0.40 -0.75 4.35 3.94 3htwA1 LEU 397 HB2 -0.00 0.21 0.08 -0.04 1.64 1.88 3htwA1 LEU 397 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 3htwA1 LEU 397 HG -0.02 0.09 -0.10 -0.04 1.64 1.57 3htwA1 LEU 397 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 3htwA1 LEU 397 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 3htwA1 PRO 398 HA 0.00 0.03 0.42 -0.51 4.44 4.38 3htwA1 PRO 398 HB2 0.01 0.10 -0.04 -0.04 2.28 2.30 3htwA1 PRO 398 HB3 0.01 -0.01 0.04 -0.04 2.02 2.01 3htwA1 PRO 398 HG2 0.02 0.27 -0.08 -0.04 2.03 2.20 3htwA1 PRO 398 HG3 0.01 0.00 -0.01 -0.04 2.03 1.99 3htwA1 PRO 398 HD2 0.00 -0.01 -0.74 -0.04 3.68 2.89 3htwA1 PRO 398 HD3 0.00 0.19 -0.07 -0.04 3.65 3.73 3htwA1 ASP 399 H -0.01 0.40 -0.37 -0.55 8.40 7.88 3htwA1 ASP 399 HA 0.00 0.02 0.42 -0.75 4.63 4.32 3htwA1 ASP 399 HB2 0.01 0.19 0.16 -0.04 2.71 3.02 3htwA1 ASP 399 HB3 -0.01 0.07 0.13 -0.04 2.70 2.85 3htwA1 LEU 400 H -0.02 0.50 -0.16 -0.55 8.37 8.14 3htwA1 LEU 400 HA -0.03 0.02 0.43 -0.75 4.35 4.02 3htwA1 LEU 400 HB2 -0.03 0.16 0.15 -0.04 1.64 1.87 3htwA1 LEU 400 HB3 -0.04 -0.08 -0.03 -0.04 1.64 1.45 3htwA1 LEU 400 HG -0.05 0.13 -0.00 -0.04 1.64 1.68 3htwA1 LEU 400 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.70 3htwA1 LEU 400 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.72 3htwA1 ARG 401 H -0.01 0.56 -0.10 -0.55 8.46 8.35 3htwA1 ARG 401 HA -0.01 0.30 0.45 -0.75 4.34 4.33 3htwA1 ARG 401 HB2 -0.00 0.13 0.16 -0.04 1.90 2.15 3htwA1 ARG 401 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.70 3htwA1 ARG 401 HG2 -0.01 0.15 0.01 -0.04 1.67 1.78 3htwA1 ARG 401 HG3 -0.00 -0.05 -0.03 -0.04 1.67 1.55 3htwA1 ARG 401 HD2 -0.01 0.12 -0.19 -0.04 3.22 3.10 3htwA1 ARG 401 HD3 -0.01 -0.14 -0.18 -0.04 3.22 2.85 3htwA1 ARG 402 H -0.00 0.47 -0.21 -0.55 8.46 8.16 3htwA1 ARG 402 HA -0.00 0.03 0.42 -0.75 4.34 4.03 3htwA1 ARG 402 HB2 0.00 -0.07 0.11 -0.04 1.90 1.90 3htwA1 ARG 402 HB3 0.00 0.10 0.13 -0.04 1.80 1.99 3htwA1 ARG 402 HG2 0.00 0.25 0.09 -0.04 1.67 1.98 3htwA1 ARG 402 HG3 0.00 -0.04 -0.22 -0.04 1.67 1.37 3htwA1 ARG 402 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3htwA1 ARG 402 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 3htwA1 ARG 403 H -0.01 0.28 -0.57 -0.55 8.46 7.60 3htwA1 ARG 403 HA -0.00 0.07 0.60 -0.75 4.34 4.25 3htwA1 ARG 403 HB2 -0.02 0.10 0.17 -0.04 1.90 2.11 3htwA1 ARG 403 HB3 -0.01 -0.09 0.13 -0.04 1.80 1.79 3htwA1 ARG 403 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.57 3htwA1 ARG 403 HG3 -0.01 0.24 0.05 -0.04 1.67 1.91 3htwA1 ARG 403 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 3htwA1 ARG 403 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 3htwA1 GLY 404 H -0.01 0.46 -0.33 -0.55 8.43 8.01 3htwA1 GLY 404 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 3htwA1 GLY 404 HA3 -0.01 0.16 0.91 -0.51 4.01 4.57 3htwA1 ILE 405 H -0.01 0.47 0.02 -0.55 8.25 8.18 3htwA1 ILE 405 HA -0.02 0.02 0.52 -0.75 4.18 3.94 3htwA1 ILE 405 HB -0.02 -0.04 -0.29 -0.04 1.89 1.50 3htwA1 ILE 405 HG12 -0.02 0.13 -0.03 -0.04 1.49 1.52 3htwA1 ILE 405 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.03 3htwA1 ILE 405 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 3htwA1 ILE 405 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.71 3htwA1 THR 406 H -0.01 0.08 0.19 -0.55 8.28 7.99 3htwA1 THR 406 HA -0.01 0.26 0.57 -0.75 4.39 4.47 3htwA1 THR 406 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 3htwA1 THR 406 HG23 -0.01 0.07 0.08 -0.04 1.22 1.32 3htwA1 GLU 407 H -0.00 0.23 0.19 -0.55 8.60 8.47 3htwA1 GLU 407 HA -0.00 0.13 0.39 -0.75 4.29 4.04 3htwA1 GLU 407 HB2 -0.00 0.07 0.15 -0.04 2.09 2.27 3htwA1 GLU 407 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 3htwA1 GLU 407 HG2 0.00 0.00 -0.10 -0.04 2.34 2.20 3htwA1 GLU 407 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 3htwA1 GLU 408 H -0.00 0.07 -0.19 -0.55 8.60 7.94 3htwA1 GLU 408 HA 0.00 0.13 0.43 -0.75 4.29 4.10 3htwA1 GLU 408 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.10 3htwA1 GLU 408 HB3 -0.00 0.06 -0.08 -0.04 1.99 1.93 3htwA1 GLU 408 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 3htwA1 GLU 408 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 3htwA1 GLN 409 H -0.01 0.05 -0.25 -0.55 8.47 7.72 3htwA1 GLN 409 HA -0.00 0.08 0.44 -0.75 4.36 4.12 3htwA1 GLN 409 HB2 -0.01 0.08 0.15 -0.04 2.15 2.33 3htwA1 GLN 409 HB3 -0.01 0.03 0.00 -0.04 2.02 2.00 3htwA1 GLN 409 HG2 -0.01 0.04 0.05 -0.04 2.40 2.44 3htwA1 GLN 409 HG3 -0.01 -0.07 0.07 -0.04 2.39 2.34 3htwA1 GLN 409 HE21 -0.01 0.08 -0.07 -0.04 6.97 6.93 3htwA1 GLN 409 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.68 3htwA1 VAL 410 H -0.01 0.52 -0.17 -0.55 8.24 8.03 3htwA1 VAL 410 HA -0.01 0.04 0.41 -0.75 4.13 3.81 3htwA1 VAL 410 HB -0.00 0.06 0.11 -0.04 2.12 2.24 3htwA1 VAL 410 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 3htwA1 VAL 410 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.83 3htwA1 GLY 411 H 0.00 0.61 -0.12 -0.55 8.43 8.37 3htwA1 GLY 411 HA2 0.01 0.04 0.46 -0.51 4.01 4.00 3htwA1 GLY 411 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 3htwA1 GLN 412 H 0.00 0.39 -0.36 -0.55 8.47 7.96 3htwA1 GLN 412 HA 0.01 -0.04 0.51 -0.75 4.36 4.09 3htwA1 GLN 412 HB2 0.01 0.02 0.11 -0.04 2.15 2.24 3htwA1 GLN 412 HB3 0.01 0.13 0.15 -0.04 2.02 2.26 3htwA1 GLN 412 HG2 0.01 -0.13 -0.24 -0.04 2.40 2.01 3htwA1 GLN 412 HG3 0.02 0.20 -0.28 -0.04 2.39 2.28 3htwA1 GLN 412 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 3htwA1 GLN 412 HE22 0.02 0.09 -0.01 -0.04 7.69 7.74 3htwA1 MET 413 H 0.01 0.37 -0.08 -0.55 8.47 8.22 3htwA1 MET 413 HA 0.02 0.26 0.56 -0.75 4.52 4.61 3htwA1 MET 413 HB2 -0.00 0.00 0.19 -0.04 2.15 2.30 3htwA1 MET 413 HB3 0.00 -0.11 -0.00 -0.04 2.03 1.88 3htwA1 MET 413 HG2 0.00 0.25 0.12 -0.04 2.63 2.96 3htwA1 MET 413 HG3 -0.01 0.07 0.13 -0.04 2.56 2.71 3htwA1 MET 413 HE3 -0.04 -0.01 -0.13 -0.04 2.10 1.88 3htwA1 THR 414 H 0.02 0.41 -0.05 -0.55 8.28 8.11 3htwA1 THR 414 HA 0.04 0.20 0.73 -0.75 4.39 4.61 3htwA1 THR 414 HB 0.03 -0.05 0.12 -0.04 4.32 4.38 3htwA1 THR 414 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 3htwA1 VAL 415 H 0.03 0.31 -0.09 -0.55 8.24 7.95 3htwA1 VAL 415 HA 0.04 0.31 0.87 -0.75 4.13 4.60 3htwA1 VAL 415 HB 0.02 0.05 0.14 -0.04 2.12 2.29 3htwA1 VAL 415 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.78 3htwA1 VAL 415 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.70 3htwA1 GLY 416 H 0.02 0.47 0.27 -0.55 8.43 8.65 3htwA1 GLY 416 HA2 0.02 -0.02 0.39 -0.51 4.01 3.90 3htwA1 GLY 416 HA3 0.02 -0.01 0.43 -0.51 4.01 3.94 3htwA1 ASN 417 H 0.03 0.82 0.11 -0.55 8.53 8.94 3htwA1 ASN 417 HA 0.01 0.01 0.42 -0.75 4.76 4.44 3htwA1 ASN 417 HB2 0.05 0.19 0.13 -0.04 2.88 3.21 3htwA1 ASN 417 HB3 0.03 -0.09 -0.07 -0.04 2.79 2.62 3htwA1 ASN 417 HD21 0.03 0.21 0.01 -0.04 7.03 7.25 3htwA1 ASN 417 HD22 0.04 0.25 -0.07 -0.04 7.74 7.91 3htwA1 PRO 418 HA 0.30 -0.01 0.33 -0.51 4.44 4.56 3htwA1 PRO 418 HB2 0.12 0.17 -0.08 -0.04 2.28 2.45 3htwA1 PRO 418 HB3 0.22 -0.06 -0.07 -0.04 2.02 2.07 3htwA1 PRO 418 HG2 0.09 0.24 -0.12 -0.04 2.03 2.20 3htwA1 PRO 418 HG3 0.16 -0.05 -0.03 -0.04 2.03 2.07 3htwA1 PRO 418 HD2 0.07 -0.07 -0.85 -0.04 3.68 2.78 3htwA1 PRO 418 HD3 0.07 0.32 -0.10 -0.04 3.65 3.90 3htwA1 ALA 419 H 0.07 0.59 -0.27 -0.55 8.40 8.24 3htwA1 ALA 419 HA 0.08 -0.00 0.38 -0.75 4.34 4.05 3htwA1 ALA 419 HB3 0.04 0.01 0.08 -0.04 1.41 1.49 3htwA1 ARG 420 H 0.02 0.46 -0.14 -0.55 8.46 8.25 3htwA1 ARG 420 HA -0.00 -0.01 0.51 -0.75 4.34 4.08 3htwA1 ARG 420 HB2 -0.00 -0.09 0.10 -0.04 1.90 1.87 3htwA1 ARG 420 HB3 -0.02 0.11 0.18 -0.04 1.80 2.04 3htwA1 ARG 420 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.62 3htwA1 ARG 420 HG3 -0.01 -0.11 0.02 -0.04 1.67 1.53 3htwA1 ARG 420 HD2 -0.06 0.20 -0.33 -0.04 3.22 2.98 3htwA1 ARG 420 HD3 -0.03 -0.08 -0.00 -0.04 3.22 3.07 3htwA1 LEU 421 H -0.09 0.57 -0.02 -0.55 8.37 8.29 3htwA1 LEU 421 HA -0.21 0.23 0.52 -0.75 4.35 4.14 3htwA1 LEU 421 HB2 -0.23 0.03 0.05 -0.04 1.64 1.45 3htwA1 LEU 421 HB3 -0.60 -0.04 0.06 -0.04 1.64 1.01 3htwA1 LEU 421 HG -1.19 -0.08 -0.21 -0.04 1.64 0.11 3htwA1 LEU 421 HD13 -0.39 0.02 -0.24 -0.04 0.93 0.28 3htwA1 LEU 421 HD23 -0.15 -0.02 -0.23 -0.04 0.89 0.44 3htwA1 PHE 422 H -0.02 0.55 -0.03 -0.55 8.34 8.28 3htwA1 PHE 422 HA -0.00 0.23 0.87 -0.75 4.62 4.97 3htwA1 PHE 422 HB2 0.00 0.07 -0.05 -0.04 3.15 3.13 3htwA1 PHE 422 HB3 -0.00 -0.06 0.02 -0.04 3.06 2.97 3htwA1 PHE 422 HD2 -0.00 0.11 -0.02 -0.04 7.28 7.33 3htwA1 PHE 422 HE2 0.00 -0.05 -0.15 -0.04 7.38 7.14 3htwA1 PHE 422 HZ 0.01 -0.05 -0.12 -0.04 7.32 7.12 3htwA1 GLY 423 H 0.07 0.30 -0.24 -0.55 8.43 8.01 3htwA1 GLY 423 HA2 0.07 0.02 0.43 -0.51 4.01 4.02 3htwA1 GLY 423 HA3 0.05 0.01 0.29 -0.51 4.01 3.86