============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 12 0.900 68.545 66.057 10.046 -99.200 -91.000 TRP 15 1.040 67.277 61.220 17.526 -99.200 -91.000 TRP6 15 1.020 67.526 62.400 19.561 -99.200 -91.000 PHE 19 1.000 67.484 57.121 23.348 -99.200 -91.000 TYR 28 0.840 63.111 44.474 30.196 -99.200 -91.000 PHE 37 1.000 55.234 62.239 12.341 -99.200 -91.000 HIS 45 0.900 43.762 45.926 15.248 -99.200 -91.000 TYR 50 0.840 51.042 49.307 19.833 -99.200 -91.000 PHE 67 1.000 58.928 49.888 13.977 -99.200 -91.000 PHE 71 1.000 58.498 56.981 25.962 -99.200 -91.000 HIS 77 0.900 57.773 71.718 13.053 -99.200 -91.000 PHE 79 1.000 49.826 68.386 14.052 -99.200 -91.000 PHE 87 1.000 53.488 63.274 7.497 -99.200 -91.000 HIS 89 0.900 47.898 60.246 8.232 -99.200 -91.000 TYR 96 0.840 41.725 53.434 17.881 -99.200 -91.000 TYR 109 0.840 44.205 66.065 18.004 -99.200 -91.000 PHE 111 1.000 52.557 73.365 21.010 -99.200 -91.000 TRP 116 1.040 43.752 74.444 20.696 -99.200 -91.000 TRP6 116 1.020 41.525 75.043 21.236 -99.200 -91.000 PHE 118 1.000 49.429 84.841 20.447 -99.200 -91.000 PHE 125 1.000 48.867 90.127 28.016 -99.200 -91.000 PHE 133 1.000 53.517 84.682 28.800 -99.200 -91.000 TYR 140 0.840 41.482 82.879 14.886 -99.200 -91.000 TYR 141 0.840 42.369 89.775 11.183 -99.200 -91.000 HIS 144 0.900 37.018 85.983 2.712 -99.200 -91.000 PHE 153 1.000 48.125 98.162 7.748 -99.200 -91.000 HIS 161 0.900 46.760 74.481 9.591 -99.200 -91.000 HIS 163 0.900 55.332 73.158 11.248 -99.200 -91.000 HIS 174 0.900 42.703 99.639 3.729 -99.200 -91.000 TYR 175 0.840 46.156 101.996 -1.330 -99.200 -91.000 PHE 177 1.000 45.189 93.441 6.968 -99.200 -91.000 TYR 190 0.840 43.945 78.974 11.543 -99.200 -91.000 PHE 196 1.000 59.119 94.153 10.785 -99.200 -91.000 TYR 201 0.840 70.055 92.948 21.908 -99.200 -91.000 TYR 212 0.840 64.002 75.655 33.344 -99.200 -91.000 TYR 215 0.840 70.510 78.583 23.411 -99.200 -91.000 TRP 224 1.040 58.894 89.350 7.153 -99.200 -91.000 TRP6 224 1.020 60.342 90.762 5.918 -99.200 -91.000 TYR 242 0.840 65.376 86.280 29.166 -99.200 -91.000 TRP 245 1.040 59.074 85.850 29.887 -99.200 -91.000 TRP6 245 1.020 60.471 86.744 28.211 -99.200 -91.000 PHE 253 1.000 47.538 72.878 24.099 -99.200 -91.000 HIS 265 0.900 64.978 94.335 24.786 -99.200 -91.000 TYR 272 0.840 57.128 94.460 21.822 -99.200 -91.000 PHE 274 1.000 58.366 85.829 17.608 -99.200 -91.000 HIS 287 0.900 76.206 74.611 24.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i7nB1 LYS 113 HA -0.06 -0.05 0.14 -0.75 4.32 3.59 1i7nB1 LYS 113 HB2 -0.07 0.02 0.01 -0.04 1.87 1.78 1i7nB1 LYS 113 HB3 -0.00 -0.14 0.17 -0.04 1.79 1.78 1i7nB1 LYS 113 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1i7nB1 LYS 113 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1i7nB1 LYS 113 HD2 -0.09 -0.00 0.03 -0.04 1.69 1.59 1i7nB1 LYS 113 HD3 -0.08 0.01 0.01 -0.04 1.68 1.58 1i7nB1 LYS 113 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1i7nB1 LYS 113 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.92 1i7nB1 ALA 114 H 0.03 0.16 0.13 -0.55 8.40 8.17 1i7nB1 ALA 114 HA 0.13 0.21 0.95 -0.75 4.34 4.87 1i7nB1 ALA 114 HB3 0.02 -0.02 -0.27 -0.04 1.41 1.11 1i7nB1 LYS 115 H 0.11 0.67 0.33 -0.55 8.42 8.97 1i7nB1 LYS 115 HA 0.07 0.12 0.77 -0.75 4.32 4.52 1i7nB1 LYS 115 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 1i7nB1 LYS 115 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 1i7nB1 LYS 115 HG2 0.00 0.00 -0.09 -0.04 1.46 1.33 1i7nB1 LYS 115 HG3 -0.12 0.01 -0.08 -0.04 1.46 1.23 1i7nB1 LYS 115 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 1i7nB1 LYS 115 HD3 0.03 0.05 -0.06 -0.04 1.68 1.65 1i7nB1 LYS 115 HE2 -0.59 0.01 -0.07 -0.04 2.99 2.31 1i7nB1 LYS 115 HE3 -0.21 -0.00 -0.04 -0.04 2.99 2.70 1i7nB1 VAL 116 H 0.05 0.19 0.20 -0.55 8.24 8.13 1i7nB1 VAL 116 HA -0.03 0.25 0.79 -0.75 4.13 4.40 1i7nB1 VAL 116 HB 0.09 -0.01 0.21 -0.04 2.12 2.37 1i7nB1 VAL 116 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.70 1i7nB1 VAL 116 HG23 0.04 0.00 -0.02 -0.04 0.95 0.94 1i7nB1 LEU 117 H -0.10 0.77 0.33 -0.55 8.37 8.82 1i7nB1 LEU 117 HA 0.00 0.22 0.94 -0.75 4.35 4.75 1i7nB1 LEU 117 HB2 -0.25 0.03 -0.16 -0.04 1.64 1.22 1i7nB1 LEU 117 HB3 -0.30 -0.01 -0.04 -0.04 1.64 1.24 1i7nB1 LEU 117 HG -0.24 -0.05 -0.62 -0.04 1.64 0.69 1i7nB1 LEU 117 HD13 -0.02 0.03 -0.28 -0.04 0.93 0.61 1i7nB1 LEU 117 HD23 -0.86 -0.01 -0.21 -0.04 0.89 -0.23 1i7nB1 LEU 118 H 0.01 0.70 0.36 -0.55 8.37 8.89 1i7nB1 LEU 118 HA -0.06 0.23 0.83 -0.75 4.35 4.61 1i7nB1 LEU 118 HB2 0.21 -0.02 0.01 -0.04 1.64 1.80 1i7nB1 LEU 118 HB3 0.04 0.05 0.18 -0.04 1.64 1.87 1i7nB1 LEU 118 HG -0.07 -0.05 -0.43 -0.04 1.64 1.05 1i7nB1 LEU 118 HD13 0.14 0.04 -0.14 -0.04 0.93 0.93 1i7nB1 LEU 118 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1i7nB1 VAL 119 H -0.11 0.72 0.40 -0.55 8.24 8.70 1i7nB1 VAL 119 HA -0.25 0.28 1.02 -0.75 4.13 4.43 1i7nB1 VAL 119 HB -0.13 -0.06 0.07 -0.04 2.12 1.95 1i7nB1 VAL 119 HG13 -0.80 -0.02 -0.21 -0.04 0.97 -0.10 1i7nB1 VAL 119 HG23 -0.24 0.01 -0.25 -0.04 0.95 0.43 1i7nB1 VAL 120 H -0.27 0.62 0.32 -0.55 8.24 8.36 1i7nB1 VAL 120 HA -0.30 0.46 0.93 -0.75 4.13 4.48 1i7nB1 VAL 120 HB -0.51 -0.17 0.30 -0.04 2.12 1.70 1i7nB1 VAL 120 HG13 -1.41 -0.00 -0.08 -0.04 0.97 -0.56 1i7nB1 VAL 120 HG23 -0.40 0.03 -0.16 -0.04 0.95 0.38 1i7nB1 ASP 121 H -0.13 0.56 0.14 -0.55 8.40 8.42 1i7nB1 ASP 121 HA -0.05 0.02 0.47 -0.75 4.63 4.32 1i7nB1 ASP 121 HB2 -0.02 0.02 -0.46 -0.04 2.71 2.21 1i7nB1 ASP 121 HB3 0.23 0.07 -0.18 -0.04 2.70 2.78 1i7nB1 GLU 122 H -0.02 0.12 0.09 -0.55 8.60 8.24 1i7nB1 GLU 122 HA -0.15 0.12 0.51 -0.75 4.29 4.01 1i7nB1 GLU 122 HB2 -0.99 -0.01 0.10 -0.04 2.09 1.14 1i7nB1 GLU 122 HB3 -0.59 0.01 0.12 -0.04 1.99 1.49 1i7nB1 GLU 122 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 1i7nB1 GLU 122 HG3 0.01 -0.06 0.05 -0.04 2.34 2.31 1i7nB1 PRO 123 HA -0.06 0.19 0.42 -0.51 4.44 4.48 1i7nB1 PRO 123 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 1i7nB1 PRO 123 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 1i7nB1 PRO 123 HG2 -0.07 0.02 0.04 -0.04 2.03 1.98 1i7nB1 PRO 123 HG3 -0.04 0.07 0.09 -0.04 2.03 2.10 1i7nB1 PRO 123 HD2 -0.19 0.05 0.22 -0.04 3.68 3.72 1i7nB1 PRO 123 HD3 -0.09 0.14 0.21 -0.04 3.65 3.87 1i7nB1 HIS 124 H -0.58 0.03 -0.35 -0.55 8.41 6.97 1i7nB1 HIS 124 HA -0.01 0.09 0.33 -0.75 4.63 4.29 1i7nB1 HIS 124 HB2 -0.01 0.02 0.04 -0.04 3.26 3.26 1i7nB1 HIS 124 HB3 0.00 0.01 0.05 -0.04 3.20 3.22 1i7nB1 HIS 124 HD2 0.02 0.03 0.01 -0.04 6.97 6.98 1i7nB1 HIS 124 HE1 0.06 0.01 -0.01 -0.04 7.75 7.76 1i7nB1 THR 125 H -0.00 0.37 -0.52 -0.55 8.28 7.58 1i7nB1 THR 125 HA -0.10 0.14 0.81 -0.75 4.39 4.49 1i7nB1 THR 125 HB 0.10 0.06 0.02 -0.04 4.32 4.45 1i7nB1 THR 125 HG23 -0.95 -0.03 -0.25 -0.04 1.22 -0.05 1i7nB1 ASP 126 H -0.19 0.19 -0.01 -0.55 8.40 7.84 1i7nB1 ASP 126 HA -0.00 0.19 0.77 -0.75 4.63 4.83 1i7nB1 ASP 126 HB2 -0.04 0.13 -0.00 -0.04 2.71 2.76 1i7nB1 ASP 126 HB3 -0.08 0.02 0.17 -0.04 2.70 2.76 1i7nB1 TRP 127 H 0.20 0.37 -0.07 -0.55 7.97 7.91 1i7nB1 TRP 127 HA 0.07 0.06 0.33 -0.75 4.62 4.33 1i7nB1 TRP 127 HB2 0.06 0.03 -0.03 -0.04 3.23 3.25 1i7nB1 TRP 127 HB3 0.24 0.05 -0.09 -0.04 3.23 3.39 1i7nB1 TRP 127 HD1 0.01 0.11 -0.13 -0.04 7.22 7.17 1i7nB1 TRP 127 HE1 0.02 -0.01 -0.12 -0.04 10.20 10.05 1i7nB1 TRP 127 HE3 0.14 -0.01 -0.05 -0.04 7.59 7.63 1i7nB1 TRP 127 HZ2 0.02 0.02 -0.08 -0.04 7.44 7.37 1i7nB1 TRP 127 HZ3 -0.05 0.12 -0.01 -0.04 7.13 7.15 1i7nB1 TRP 127 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 1i7nB1 ALA 128 H 0.18 0.10 -0.27 -0.55 8.40 7.86 1i7nB1 ALA 128 HA 0.20 0.09 0.34 -0.75 4.34 4.21 1i7nB1 ALA 128 HB3 0.06 0.03 0.02 -0.04 1.41 1.48 1i7nB1 LYS 129 H 0.04 0.20 -0.37 -0.55 8.42 7.74 1i7nB1 LYS 129 HA 0.02 0.06 0.39 -0.75 4.32 4.03 1i7nB1 LYS 129 HB2 -0.05 0.22 0.14 -0.04 1.87 2.14 1i7nB1 LYS 129 HB3 -0.05 0.01 -0.08 -0.04 1.79 1.63 1i7nB1 LYS 129 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 1i7nB1 LYS 129 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 1i7nB1 LYS 129 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 1i7nB1 LYS 129 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1i7nB1 LYS 129 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1i7nB1 LYS 129 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1i7nB1 CYS 130 H 0.02 0.17 -0.23 -0.55 8.50 7.91 1i7nB1 CYS 130 HA -0.10 0.04 0.39 -0.75 4.58 4.16 1i7nB1 CYS 130 HB2 0.05 0.12 0.10 -0.04 2.97 3.19 1i7nB1 CYS 130 HB3 -0.25 0.00 -0.03 -0.04 2.97 2.66 1i7nB1 PHE 131 H 0.28 0.31 -0.27 -0.55 8.34 8.10 1i7nB1 PHE 131 HA 0.05 0.17 0.65 -0.75 4.62 4.73 1i7nB1 PHE 131 HB2 0.06 0.02 0.02 -0.04 3.15 3.21 1i7nB1 PHE 131 HB3 0.03 0.00 0.06 -0.04 3.06 3.12 1i7nB1 PHE 131 HD2 0.11 0.11 -0.09 -0.04 7.28 7.38 1i7nB1 PHE 131 HE2 0.06 -0.02 -0.11 -0.04 7.38 7.27 1i7nB1 PHE 131 HZ -0.05 -0.03 -0.10 -0.04 7.32 7.10 1i7nB1 ARG 132 H 0.08 0.27 -0.43 -0.55 8.46 7.83 1i7nB1 ARG 132 HA 0.07 -0.02 0.44 -0.75 4.34 4.07 1i7nB1 ARG 132 HB2 0.02 0.14 0.13 -0.04 1.90 2.15 1i7nB1 ARG 132 HB3 0.02 -0.06 -0.01 -0.04 1.80 1.71 1i7nB1 ARG 132 HG2 0.04 -0.06 0.05 -0.04 1.67 1.67 1i7nB1 ARG 132 HG3 0.05 0.21 0.18 -0.04 1.67 2.07 1i7nB1 ARG 132 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 1i7nB1 ARG 132 HD3 0.01 -0.03 0.00 -0.04 3.22 3.17 1i7nB1 GLY 133 H 0.04 0.11 0.19 -0.55 8.43 8.22 1i7nB1 GLY 133 HA2 0.03 -0.02 0.35 -0.51 4.01 3.85 1i7nB1 GLY 133 HA3 0.02 0.04 0.39 -0.51 4.01 3.95 1i7nB1 LYS 134 H 0.07 0.35 -0.78 -0.55 8.42 7.51 1i7nB1 LYS 134 HA 0.04 -0.01 0.47 -0.75 4.32 4.07 1i7nB1 LYS 134 HB2 0.18 0.13 0.09 -0.04 1.87 2.22 1i7nB1 LYS 134 HB3 0.11 -0.04 -0.05 -0.04 1.79 1.76 1i7nB1 LYS 134 HG2 0.04 0.19 -0.25 -0.04 1.46 1.40 1i7nB1 LYS 134 HG3 0.01 -0.05 0.00 -0.04 1.46 1.38 1i7nB1 LYS 134 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.59 1i7nB1 LYS 134 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1i7nB1 LYS 134 HE2 -0.04 0.11 -0.00 -0.04 2.99 3.02 1i7nB1 LYS 134 HE3 -0.08 -0.04 -0.02 -0.04 2.99 2.81 1i7nB1 LYS 135 H 0.04 0.11 0.19 -0.55 8.42 8.21 1i7nB1 LYS 135 HA 0.06 0.36 0.96 -0.75 4.32 4.95 1i7nB1 LYS 135 HB2 0.04 -0.10 -0.09 -0.04 1.87 1.67 1i7nB1 LYS 135 HB3 0.05 0.09 -0.21 -0.04 1.79 1.68 1i7nB1 LYS 135 HG2 0.03 0.03 -0.05 -0.04 1.46 1.42 1i7nB1 LYS 135 HG3 0.03 -0.03 -0.05 -0.04 1.46 1.36 1i7nB1 LYS 135 HD2 0.03 0.07 -0.27 -0.04 1.69 1.48 1i7nB1 LYS 135 HD3 0.04 0.06 -0.41 -0.04 1.68 1.32 1i7nB1 LYS 135 HE2 0.02 0.28 -0.11 -0.04 2.99 3.14 1i7nB1 LYS 135 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 1i7nB1 ILE 136 H 0.09 0.72 0.16 -0.55 8.25 8.66 1i7nB1 ILE 136 HA 0.02 0.13 0.75 -0.75 4.18 4.33 1i7nB1 ILE 136 HB -0.04 -0.01 -0.06 -0.04 1.89 1.75 1i7nB1 ILE 136 HG12 0.05 0.10 -0.18 -0.04 1.49 1.42 1i7nB1 ILE 136 HG13 -0.04 -0.02 -0.40 -0.04 1.21 0.71 1i7nB1 ILE 136 HG23 -0.01 0.01 -0.30 -0.04 0.93 0.59 1i7nB1 ILE 136 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 1i7nB1 LEU 137 H -0.00 0.20 0.10 -0.55 8.37 8.12 1i7nB1 LEU 137 HA -0.01 0.10 0.33 -0.75 4.35 4.02 1i7nB1 LEU 137 HB2 -0.06 0.11 -0.01 -0.04 1.64 1.63 1i7nB1 LEU 137 HB3 -0.10 0.01 0.19 -0.04 1.64 1.70 1i7nB1 LEU 137 HG -0.12 -0.10 -0.30 -0.04 1.64 1.09 1i7nB1 LEU 137 HD13 -0.47 -0.01 -0.15 -0.04 0.93 0.26 1i7nB1 LEU 137 HD23 -0.09 0.05 -0.01 -0.04 0.89 0.80 1i7nB1 GLY 138 H 0.04 0.06 -0.42 -0.55 8.43 7.57 1i7nB1 GLY 138 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 1i7nB1 GLY 138 HA3 0.06 0.12 0.51 -0.51 4.01 4.19 1i7nB1 ASP 139 H 0.16 0.39 -0.07 -0.55 8.40 8.34 1i7nB1 ASP 139 HA 0.03 0.21 0.96 -0.75 4.63 5.08 1i7nB1 ASP 139 HB2 -0.05 0.00 0.09 -0.04 2.71 2.71 1i7nB1 ASP 139 HB3 0.01 -0.05 -0.04 -0.04 2.70 2.58 1i7nB1 TYR 140 H 0.35 0.25 -0.00 -0.55 8.29 8.34 1i7nB1 TYR 140 HA 0.00 0.24 0.62 -0.75 4.56 4.68 1i7nB1 TYR 140 HB2 -0.00 0.12 0.07 -0.04 3.06 3.21 1i7nB1 TYR 140 HB3 -0.00 0.01 -0.02 -0.04 2.98 2.93 1i7nB1 TYR 140 HD2 0.00 -0.05 -0.10 -0.04 7.15 6.96 1i7nB1 TYR 140 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 1i7nB1 ASP 141 H 0.04 0.49 0.41 -0.55 8.40 8.80 1i7nB1 ASP 141 HA 0.05 0.27 0.76 -0.75 4.63 4.96 1i7nB1 ASP 141 HB2 0.01 -0.04 -0.03 -0.04 2.71 2.61 1i7nB1 ASP 141 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 1i7nB1 ILE 142 H 0.04 0.28 0.14 -0.55 8.25 8.17 1i7nB1 ILE 142 HA -0.01 0.27 1.07 -0.75 4.18 4.76 1i7nB1 ILE 142 HB 0.02 0.06 0.08 -0.04 1.89 2.00 1i7nB1 ILE 142 HG12 -0.06 -0.01 -0.20 -0.04 1.49 1.18 1i7nB1 ILE 142 HG13 0.03 0.01 -0.47 -0.04 1.21 0.73 1i7nB1 ILE 142 HG23 -0.26 -0.03 -0.31 -0.04 0.93 0.30 1i7nB1 ILE 142 HD13 0.05 -0.00 -0.23 -0.04 0.88 0.66 1i7nB1 LYS 143 H -0.03 0.50 0.10 -0.55 8.42 8.44 1i7nB1 LYS 143 HA -0.03 0.14 0.84 -0.75 4.32 4.51 1i7nB1 LYS 143 HB2 -0.02 0.01 -0.05 -0.04 1.87 1.76 1i7nB1 LYS 143 HB3 -0.04 -0.03 0.00 -0.04 1.79 1.68 1i7nB1 LYS 143 HG2 -0.10 0.00 -0.50 -0.04 1.46 0.82 1i7nB1 LYS 143 HG3 -0.05 0.00 -0.04 -0.04 1.46 1.33 1i7nB1 LYS 143 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 1i7nB1 LYS 143 HD3 -0.07 -0.03 -0.13 -0.04 1.68 1.41 1i7nB1 LYS 143 HE2 -0.14 0.00 -0.16 -0.04 2.99 2.65 1i7nB1 LYS 143 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.82 1i7nB1 VAL 144 H -0.05 0.17 0.09 -0.55 8.24 7.90 1i7nB1 VAL 144 HA -0.15 0.29 0.85 -0.75 4.13 4.37 1i7nB1 VAL 144 HB 0.01 -0.07 0.08 -0.04 2.12 2.10 1i7nB1 VAL 144 HG13 0.02 -0.04 -0.38 -0.04 0.97 0.53 1i7nB1 VAL 144 HG23 -0.10 0.04 -0.19 -0.04 0.95 0.66 1i7nB1 GLU 145 H -0.18 0.81 0.34 -0.55 8.60 9.02 1i7nB1 GLU 145 HA -0.23 0.13 0.82 -0.75 4.29 4.26 1i7nB1 GLU 145 HB2 -0.45 -0.03 0.05 -0.04 2.09 1.62 1i7nB1 GLU 145 HB3 -0.69 0.02 -0.08 -0.04 1.99 1.19 1i7nB1 GLU 145 HG2 -0.45 -0.01 -0.28 -0.04 2.34 1.57 1i7nB1 GLU 145 HG3 -1.59 -0.02 -0.17 -0.04 2.34 0.52 1i7nB1 GLN 146 H -0.08 0.23 0.11 -0.55 8.47 8.18 1i7nB1 GLN 146 HA -0.06 0.34 1.18 -0.75 4.36 5.07 1i7nB1 GLN 146 HB2 0.05 -0.09 -0.15 -0.04 2.15 1.92 1i7nB1 GLN 146 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 1i7nB1 GLN 146 HG2 0.02 0.06 -0.21 -0.04 2.40 2.22 1i7nB1 GLN 146 HG3 0.03 0.09 0.02 -0.04 2.39 2.49 1i7nB1 GLN 146 HE21 0.17 0.53 0.06 -0.04 6.97 7.68 1i7nB1 GLN 146 HE22 0.08 0.05 -0.42 -0.04 7.69 7.36 1i7nB1 ALA 147 H -0.08 0.59 0.39 -0.55 8.40 8.74 1i7nB1 ALA 147 HA -0.04 0.06 0.53 -0.75 4.34 4.13 1i7nB1 ALA 147 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.25 1i7nB1 GLU 148 H -0.07 0.12 0.16 -0.55 8.60 8.26 1i7nB1 GLU 148 HA -0.19 0.11 0.63 -0.75 4.29 4.08 1i7nB1 GLU 148 HB2 -0.04 0.02 0.11 -0.04 2.09 2.13 1i7nB1 GLU 148 HB3 -0.06 -0.06 0.07 -0.04 1.99 1.91 1i7nB1 GLU 148 HG2 -0.08 -0.02 -0.25 -0.04 2.34 1.96 1i7nB1 GLU 148 HG3 -0.07 0.06 0.00 -0.04 2.34 2.29 1i7nB1 PHE 149 H -0.27 0.16 0.09 -0.55 8.34 7.77 1i7nB1 PHE 149 HA -0.36 0.11 0.33 -0.75 4.62 3.95 1i7nB1 PHE 149 HB2 -0.94 -0.01 0.09 -0.04 3.15 2.26 1i7nB1 PHE 149 HB3 -2.34 0.07 -0.10 -0.04 3.06 0.66 1i7nB1 PHE 149 HD2 -0.28 0.05 -0.05 -0.04 7.28 6.96 1i7nB1 PHE 149 HE2 -0.14 0.08 -0.21 -0.04 7.38 7.06 1i7nB1 PHE 149 HZ -0.14 -0.00 -0.09 -0.04 7.32 7.05 1i7nB1 SER 150 H -0.13 0.03 -0.21 -0.55 8.46 7.60 1i7nB1 SER 150 HA 0.21 0.13 0.40 -0.75 4.49 4.48 1i7nB1 SER 150 HB2 0.16 0.04 0.10 -0.04 3.95 4.21 1i7nB1 SER 150 HB3 0.24 0.05 0.09 -0.04 3.93 4.26 1i7nB1 GLU 151 H -0.03 0.28 -0.50 -0.55 8.60 7.81 1i7nB1 GLU 151 HA 0.04 0.19 0.82 -0.75 4.29 4.58 1i7nB1 GLU 151 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 1i7nB1 GLU 151 HB3 0.02 0.23 0.18 -0.04 1.99 2.38 1i7nB1 GLU 151 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 1i7nB1 GLU 151 HG3 0.01 -0.18 -0.11 -0.04 2.34 2.02 1i7nB1 LEU 152 H 0.01 0.40 -0.20 -0.55 8.37 8.03 1i7nB1 LEU 152 HA 0.01 0.38 1.26 -0.75 4.35 5.24 1i7nB1 LEU 152 HB2 0.00 0.00 0.05 -0.04 1.64 1.66 1i7nB1 LEU 152 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.56 1i7nB1 LEU 152 HG -0.03 -0.03 -0.37 -0.04 1.64 1.16 1i7nB1 LEU 152 HD13 -0.16 -0.04 -0.29 -0.04 0.93 0.40 1i7nB1 LEU 152 HD23 0.06 0.03 -0.15 -0.04 0.89 0.79 1i7nB1 ASN 153 H -0.03 0.70 0.46 -0.55 8.53 9.12 1i7nB1 ASN 153 HA 0.00 0.09 0.54 -0.75 4.76 4.64 1i7nB1 ASN 153 HB2 0.03 0.05 -0.24 -0.04 2.88 2.68 1i7nB1 ASN 153 HB3 -0.00 -0.06 -0.02 -0.04 2.79 2.67 1i7nB1 ASN 153 HD21 0.06 -0.03 0.04 -0.04 7.03 7.06 1i7nB1 ASN 153 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.73 1i7nB1 LEU 154 H -0.02 0.30 0.27 -0.55 8.37 8.37 1i7nB1 LEU 154 HA -0.06 0.22 0.87 -0.75 4.35 4.62 1i7nB1 LEU 154 HB2 -0.04 0.10 0.06 -0.04 1.64 1.73 1i7nB1 LEU 154 HB3 -0.06 0.02 -0.22 -0.04 1.64 1.34 1i7nB1 LEU 154 HG -0.06 -0.10 -0.10 -0.04 1.64 1.34 1i7nB1 LEU 154 HD13 -0.08 0.01 -0.53 -0.04 0.93 0.29 1i7nB1 LEU 154 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.58 1i7nB1 VAL 155 H -0.03 0.56 0.39 -0.55 8.24 8.61 1i7nB1 VAL 155 HA -0.13 0.12 0.70 -0.75 4.13 4.06 1i7nB1 VAL 155 HB -0.05 0.02 -0.02 -0.04 2.12 2.04 1i7nB1 VAL 155 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 1i7nB1 VAL 155 HG23 -0.21 0.01 -0.00 -0.04 0.95 0.71 1i7nB1 ALA 156 H -0.31 0.25 0.20 -0.55 8.40 7.99 1i7nB1 ALA 156 HA 0.01 0.21 1.04 -0.75 4.34 4.85 1i7nB1 ALA 156 HB3 -0.02 0.03 -0.12 -0.04 1.41 1.26 1i7nB1 HIS 157 H 0.21 0.63 0.27 -0.55 8.41 8.97 1i7nB1 HIS 157 HA 0.18 0.16 0.98 -0.75 4.63 5.19 1i7nB1 HIS 157 HB2 0.09 -0.05 0.08 -0.04 3.26 3.33 1i7nB1 HIS 157 HB3 0.08 -0.09 0.10 -0.04 3.20 3.24 1i7nB1 HIS 157 HD2 0.05 0.11 -0.37 -0.04 6.97 6.72 1i7nB1 HIS 157 HE1 0.01 -0.00 -0.08 -0.04 7.75 7.63 1i7nB1 ALA 158 H 0.25 0.14 0.17 -0.55 8.40 8.42 1i7nB1 ALA 158 HA -0.01 0.19 0.40 -0.75 4.34 4.17 1i7nB1 ALA 158 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1i7nB1 ASP 159 H 0.14 -0.03 -0.32 -0.55 8.40 7.64 1i7nB1 ASP 159 HA 0.04 0.18 0.51 -0.75 4.63 4.60 1i7nB1 ASP 159 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 1i7nB1 ASP 159 HB3 0.03 -0.03 0.07 -0.04 2.70 2.73 1i7nB1 GLY 160 H 0.13 0.44 -0.37 -0.55 8.43 8.09 1i7nB1 GLY 160 HA2 0.12 0.13 0.30 -0.51 4.01 4.05 1i7nB1 GLY 160 HA3 0.08 0.16 0.80 -0.51 4.01 4.55 1i7nB1 THR 161 H 0.14 -0.08 -0.12 -0.55 8.28 7.67 1i7nB1 THR 161 HA -0.02 0.24 0.77 -0.75 4.39 4.63 1i7nB1 THR 161 HB -0.01 0.02 0.05 -0.04 4.32 4.33 1i7nB1 THR 161 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.10 1i7nB1 TYR 162 H -0.29 0.34 0.26 -0.55 8.29 8.06 1i7nB1 TYR 162 HA 0.07 0.07 0.60 -0.75 4.56 4.54 1i7nB1 TYR 162 HB2 -0.02 0.03 0.15 -0.04 3.06 3.18 1i7nB1 TYR 162 HB3 0.04 0.04 -0.02 -0.04 2.98 3.00 1i7nB1 TYR 162 HD2 0.00 0.01 -0.30 -0.04 7.15 6.82 1i7nB1 TYR 162 HE2 0.01 0.05 0.01 -0.04 6.85 6.89 1i7nB1 ALA 163 H 0.09 0.49 0.35 -0.55 8.40 8.78 1i7nB1 ALA 163 HA -0.07 0.22 0.89 -0.75 4.34 4.63 1i7nB1 ALA 163 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.27 1i7nB1 VAL 164 H -0.27 0.72 0.42 -0.55 8.24 8.56 1i7nB1 VAL 164 HA -0.17 0.16 1.12 -0.75 4.13 4.49 1i7nB1 VAL 164 HB -0.90 0.04 0.16 -0.04 2.12 1.38 1i7nB1 VAL 164 HG13 -0.32 -0.00 -0.18 -0.04 0.97 0.43 1i7nB1 VAL 164 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.77 1i7nB1 ASP 165 H -0.13 0.86 0.38 -0.55 8.40 8.96 1i7nB1 ASP 165 HA -0.10 0.14 0.85 -0.75 4.63 4.77 1i7nB1 ASP 165 HB2 -0.03 -0.07 0.03 -0.04 2.71 2.60 1i7nB1 ASP 165 HB3 -0.01 0.00 -0.05 -0.04 2.70 2.59 1i7nB1 MET 166 H 0.05 0.57 0.33 -0.55 8.47 8.87 1i7nB1 MET 166 HA 0.06 0.39 1.10 -0.75 4.52 5.31 1i7nB1 MET 166 HB2 0.34 -0.03 -0.18 -0.04 2.15 2.24 1i7nB1 MET 166 HB3 0.28 0.01 0.08 -0.04 2.03 2.36 1i7nB1 MET 166 HG2 0.08 -0.00 -0.34 -0.04 2.63 2.32 1i7nB1 MET 166 HG3 0.10 -0.01 -0.15 -0.04 2.56 2.46 1i7nB1 MET 166 HE3 -0.01 -0.02 -0.32 -0.04 2.10 1.71 1i7nB1 GLN 167 H 0.04 0.61 0.21 -0.55 8.47 8.79 1i7nB1 GLN 167 HA 0.04 0.29 1.10 -0.75 4.36 5.03 1i7nB1 GLN 167 HB2 0.03 -0.03 0.23 -0.04 2.15 2.34 1i7nB1 GLN 167 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 1i7nB1 GLN 167 HG2 0.03 -0.04 -0.21 -0.04 2.40 2.14 1i7nB1 GLN 167 HG3 0.03 0.05 -0.08 -0.04 2.39 2.35 1i7nB1 GLN 167 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 1i7nB1 GLN 167 HE22 0.02 -0.02 -0.09 -0.04 7.69 7.56 1i7nB1 VAL 168 H 0.03 0.39 0.06 -0.55 8.24 8.17 1i7nB1 VAL 168 HA 0.02 0.17 1.17 -0.75 4.13 4.73 1i7nB1 VAL 168 HB 0.01 0.00 -0.09 -0.04 2.12 2.00 1i7nB1 VAL 168 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 1i7nB1 VAL 168 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 1i7nB1 LEU 169 H 0.01 0.17 0.17 -0.55 8.37 8.18 1i7nB1 LEU 169 HA 0.01 0.13 0.60 -0.75 4.35 4.33 1i7nB1 LEU 169 HB2 0.02 0.04 0.09 -0.04 1.64 1.74 1i7nB1 LEU 169 HB3 0.01 -0.02 0.21 -0.04 1.64 1.80 1i7nB1 LEU 169 HG 0.01 -0.07 -0.20 -0.04 1.64 1.34 1i7nB1 LEU 169 HD13 0.01 0.02 -0.22 -0.04 0.93 0.70 1i7nB1 LEU 169 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 1i7nB1 ARG 170 H 0.01 0.72 0.39 -0.55 8.46 9.02 1i7nB1 ARG 170 HA 0.01 0.17 1.07 -0.75 4.34 4.84 1i7nB1 ARG 170 HB2 0.01 0.09 0.07 -0.04 1.90 2.03 1i7nB1 ARG 170 HB3 0.00 -0.00 -0.03 -0.04 1.80 1.73 1i7nB1 ARG 170 HG2 0.00 0.03 -0.12 -0.04 1.67 1.55 1i7nB1 ARG 170 HG3 0.01 0.01 -0.31 -0.04 1.67 1.34 1i7nB1 ARG 170 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1i7nB1 ARG 170 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1i7nB1 ASN 171 H 0.00 0.17 0.14 -0.55 8.53 8.29 1i7nB1 ASN 171 HA 0.01 0.02 0.31 -0.75 4.76 4.34 1i7nB1 ASN 171 HB2 0.00 0.05 -0.11 -0.04 2.88 2.78 1i7nB1 ASN 171 HB3 0.00 0.04 0.19 -0.04 2.79 2.98 1i7nB1 ASN 171 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1i7nB1 ASN 171 HD22 0.00 0.03 -0.05 -0.04 7.74 7.67 1i7nB1 GLY 172 H 0.01 -0.08 -0.61 -0.55 8.43 7.20 1i7nB1 GLY 172 HA2 0.01 -0.06 0.23 -0.51 4.01 3.67 1i7nB1 GLY 172 HA3 0.01 0.14 0.71 -0.51 4.01 4.35 1i7nB1 THR 173 H 0.01 0.28 0.10 -0.55 8.28 8.13 1i7nB1 THR 173 HA 0.01 0.04 0.55 -0.75 4.39 4.24 1i7nB1 THR 173 HB 0.01 0.00 -0.09 -0.04 4.32 4.20 1i7nB1 THR 173 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 1i7nB1 LYS 174 H 0.01 0.16 0.10 -0.55 8.42 8.13 1i7nB1 LYS 174 HA 0.02 -0.00 0.43 -0.75 4.32 4.01 1i7nB1 LYS 174 HB2 0.01 -0.00 0.18 -0.04 1.87 2.02 1i7nB1 LYS 174 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 1i7nB1 LYS 174 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 1i7nB1 LYS 174 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1i7nB1 LYS 174 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 1i7nB1 LYS 174 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1i7nB1 LYS 174 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1i7nB1 LYS 174 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1i7nB1 VAL 175 H 0.02 0.65 0.41 -0.55 8.24 8.77 1i7nB1 VAL 175 HA 0.02 0.09 0.78 -0.75 4.13 4.27 1i7nB1 VAL 175 HB 0.02 0.06 0.26 -0.04 2.12 2.41 1i7nB1 VAL 175 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.93 1i7nB1 VAL 175 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 1i7nB1 VAL 176 H 0.02 0.24 0.29 -0.55 8.24 8.24 1i7nB1 VAL 176 HA 0.04 0.31 1.08 -0.75 4.13 4.81 1i7nB1 VAL 176 HB 0.03 -0.03 0.04 -0.04 2.12 2.12 1i7nB1 VAL 176 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 1i7nB1 VAL 176 HG23 0.02 0.02 -0.21 -0.04 0.95 0.74 1i7nB1 ARG 177 H 0.07 0.39 0.31 -0.55 8.46 8.67 1i7nB1 ARG 177 HA 0.07 0.01 0.43 -0.75 4.34 4.09 1i7nB1 ARG 177 HB2 0.09 0.00 0.15 -0.04 1.90 2.11 1i7nB1 ARG 177 HB3 0.06 0.21 -0.02 -0.04 1.80 2.01 1i7nB1 ARG 177 HG2 0.18 0.00 -0.04 -0.04 1.67 1.77 1i7nB1 ARG 177 HG3 0.19 0.01 -0.22 -0.04 1.67 1.61 1i7nB1 ARG 177 HD2 0.03 0.03 -0.16 -0.04 3.22 3.08 1i7nB1 ARG 177 HD3 0.04 -0.03 -0.15 -0.04 3.22 3.05 1i7nB1 SER 178 H 0.10 0.20 0.22 -0.55 8.46 8.44 1i7nB1 SER 178 HA -0.03 0.36 1.16 -0.75 4.49 5.22 1i7nB1 SER 178 HB2 0.01 -0.06 -0.06 -0.04 3.95 3.79 1i7nB1 SER 178 HB3 0.02 -0.02 0.04 -0.04 3.93 3.94 1i7nB1 PHE 179 H -0.39 0.59 0.39 -0.55 8.34 8.38 1i7nB1 PHE 179 HA -0.01 0.09 0.52 -0.75 4.62 4.47 1i7nB1 PHE 179 HB2 0.00 -0.05 0.01 -0.04 3.15 3.07 1i7nB1 PHE 179 HB3 -0.00 0.15 -0.12 -0.04 3.06 3.05 1i7nB1 PHE 179 HD2 0.01 -0.03 -0.48 -0.04 7.28 6.74 1i7nB1 PHE 179 HE2 -0.01 -0.00 -0.18 -0.04 7.38 7.15 1i7nB1 PHE 179 HZ -0.03 -0.02 -0.22 -0.04 7.32 7.02 1i7nB1 ARG 180 H 0.18 0.20 0.09 -0.55 8.46 8.38 1i7nB1 ARG 180 HA -0.00 0.18 0.99 -0.75 4.34 4.76 1i7nB1 ARG 180 HB2 -0.12 -0.03 0.06 -0.04 1.90 1.77 1i7nB1 ARG 180 HB3 -0.03 -0.05 0.23 -0.04 1.80 1.91 1i7nB1 ARG 180 HG2 -0.23 0.17 -0.10 -0.04 1.67 1.47 1i7nB1 ARG 180 HG3 -0.79 0.15 0.13 -0.04 1.67 1.12 1i7nB1 ARG 180 HD2 -0.32 -0.03 0.09 -0.04 3.22 2.91 1i7nB1 ARG 180 HD3 -0.12 -0.08 0.07 -0.04 3.22 3.04 1i7nB1 PRO 181 HA 0.20 0.01 0.51 -0.51 4.44 4.64 1i7nB1 PRO 181 HB2 0.14 0.10 -0.03 -0.04 2.28 2.45 1i7nB1 PRO 181 HB3 0.28 -0.05 -0.04 -0.04 2.02 2.17 1i7nB1 PRO 181 HG2 0.16 0.08 -0.04 -0.04 2.03 2.19 1i7nB1 PRO 181 HG3 0.14 -0.01 -0.05 -0.04 2.03 2.08 1i7nB1 PRO 181 HD2 0.20 0.11 0.18 -0.04 3.68 4.13 1i7nB1 PRO 181 HD3 0.08 0.09 -0.14 -0.04 3.65 3.64 1i7nB1 ASP 182 H 0.12 0.64 0.42 -0.55 8.40 9.03 1i7nB1 ASP 182 HA 0.16 0.20 0.87 -0.75 4.63 5.10 1i7nB1 ASP 182 HB2 0.09 0.05 0.14 -0.04 2.71 2.94 1i7nB1 ASP 182 HB3 0.09 -0.01 0.15 -0.04 2.70 2.89 1i7nB1 PHE 183 H 0.14 0.18 0.28 -0.55 8.34 8.40 1i7nB1 PHE 183 HA -0.03 0.33 0.62 -0.75 4.62 4.79 1i7nB1 PHE 183 HB2 -0.04 0.06 -0.40 -0.04 3.15 2.73 1i7nB1 PHE 183 HB3 -0.08 -0.10 -0.10 -0.04 3.06 2.74 1i7nB1 PHE 183 HD2 -0.06 0.02 -0.20 -0.04 7.28 7.00 1i7nB1 PHE 183 HE2 -0.04 -0.02 -0.19 -0.04 7.38 7.09 1i7nB1 PHE 183 HZ -0.02 -0.03 -0.22 -0.04 7.32 7.01 1i7nB1 VAL 184 H -0.60 0.46 0.27 -0.55 8.24 7.83 1i7nB1 VAL 184 HA -0.02 0.29 1.15 -0.75 4.13 4.80 1i7nB1 VAL 184 HB -0.16 -0.03 -0.05 -0.04 2.12 1.84 1i7nB1 VAL 184 HG13 -0.10 -0.03 -0.21 -0.04 0.97 0.60 1i7nB1 VAL 184 HG23 -0.09 0.01 -0.29 -0.04 0.95 0.55 1i7nB1 LEU 185 H -0.11 0.75 0.39 -0.55 8.37 8.86 1i7nB1 LEU 185 HA -0.05 0.20 1.00 -0.75 4.35 4.75 1i7nB1 LEU 185 HB2 -0.09 0.01 -0.00 -0.04 1.64 1.52 1i7nB1 LEU 185 HB3 -0.27 -0.03 0.14 -0.04 1.64 1.44 1i7nB1 LEU 185 HG -0.44 -0.07 -0.39 -0.04 1.64 0.70 1i7nB1 LEU 185 HD13 -0.15 0.05 -0.02 -0.04 0.93 0.76 1i7nB1 LEU 185 HD23 -0.90 -0.01 -0.12 -0.04 0.89 -0.19 1i7nB1 ILE 186 H -0.11 0.70 0.30 -0.55 8.25 8.60 1i7nB1 ILE 186 HA -0.21 0.02 1.05 -0.75 4.18 4.29 1i7nB1 ILE 186 HB -0.05 0.01 0.15 -0.04 1.89 1.96 1i7nB1 ILE 186 HG12 -0.14 -0.00 -0.17 -0.04 1.49 1.13 1i7nB1 ILE 186 HG13 -0.09 0.04 -0.31 -0.04 1.21 0.80 1i7nB1 ILE 186 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 1i7nB1 ILE 186 HD13 0.09 0.00 -0.12 -0.04 0.88 0.81 1i7nB1 ARG 187 H -0.19 0.60 0.36 -0.55 8.46 8.68 1i7nB1 ARG 187 HA -0.08 0.41 0.95 -0.75 4.34 4.87 1i7nB1 ARG 187 HB2 -0.05 0.06 0.10 -0.04 1.90 1.97 1i7nB1 ARG 187 HB3 0.07 -0.07 0.13 -0.04 1.80 1.90 1i7nB1 ARG 187 HG2 -0.27 -0.06 -0.43 -0.04 1.67 0.88 1i7nB1 ARG 187 HG3 -0.16 -0.08 -0.12 -0.04 1.67 1.27 1i7nB1 ARG 187 HD2 -0.02 0.33 0.08 -0.04 3.22 3.56 1i7nB1 ARG 187 HD3 -0.01 -0.08 -0.07 -0.04 3.22 3.02 1i7nB1 GLN 188 H -0.12 0.07 0.09 -0.55 8.47 7.96 1i7nB1 GLN 188 HA -0.03 0.16 0.86 -0.75 4.36 4.60 1i7nB1 GLN 188 HB2 -0.09 -0.05 -0.10 -0.04 2.15 1.86 1i7nB1 GLN 188 HB3 -0.14 -0.02 -0.03 -0.04 2.02 1.79 1i7nB1 GLN 188 HG2 0.27 0.34 -0.07 -0.04 2.40 2.90 1i7nB1 GLN 188 HG3 0.12 -0.03 0.08 -0.04 2.39 2.52 1i7nB1 GLN 188 HE21 0.07 -0.15 0.05 -0.04 6.97 6.90 1i7nB1 GLN 188 HE22 0.28 0.21 0.04 -0.04 7.69 8.18 1i7nB1 HIS 189 H 0.05 0.13 0.15 -0.55 8.41 8.20 1i7nB1 HIS 189 HA 0.02 0.01 0.45 -0.75 4.63 4.36 1i7nB1 HIS 189 HB2 -0.05 0.04 0.15 -0.04 3.26 3.37 1i7nB1 HIS 189 HB3 -0.16 -0.03 0.01 -0.04 3.20 2.98 1i7nB1 HIS 189 HD2 -0.08 -0.01 0.10 -0.04 6.97 6.93 1i7nB1 HIS 189 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 1i7nB1 ALA 190 H -0.06 0.11 0.15 -0.55 8.40 8.06 1i7nB1 ALA 190 HA -0.35 0.18 0.66 -0.75 4.34 4.08 1i7nB1 ALA 190 HB3 -0.88 0.01 -0.00 -0.04 1.41 0.49 1i7nB1 PHE 191 H 0.26 -0.05 -0.16 -0.55 8.34 7.85 1i7nB1 PHE 191 HA 0.08 0.14 1.03 -0.75 4.62 5.12 1i7nB1 PHE 191 HB2 0.23 0.04 0.07 -0.04 3.15 3.45 1i7nB1 PHE 191 HB3 0.12 -0.01 0.19 -0.04 3.06 3.32 1i7nB1 PHE 191 HD2 0.13 -0.01 -0.05 -0.04 7.28 7.30 1i7nB1 PHE 191 HE2 0.04 0.04 -0.05 -0.04 7.38 7.38 1i7nB1 PHE 191 HZ 0.02 0.04 -0.14 -0.04 7.32 7.20 1i7nB1 GLY 192 H 0.34 0.11 0.06 -0.55 8.43 8.40 1i7nB1 GLY 192 HA2 -0.11 0.02 0.40 -0.51 4.01 3.81 1i7nB1 GLY 192 HA3 0.04 0.21 0.93 -0.51 4.01 4.67 1i7nB1 MET 193 H -0.16 0.18 0.32 -0.55 8.47 8.26 1i7nB1 MET 193 HA -0.12 0.19 0.89 -0.75 4.52 4.73 1i7nB1 MET 193 HB2 -0.22 -0.01 0.09 -0.04 2.15 1.98 1i7nB1 MET 193 HB3 -0.22 0.02 0.14 -0.04 2.03 1.93 1i7nB1 MET 193 HG2 -0.75 -0.02 0.02 -0.04 2.63 1.83 1i7nB1 MET 193 HG3 -0.66 0.56 0.28 -0.04 2.56 2.71 1i7nB1 MET 193 HE3 -0.23 0.03 -0.05 -0.04 2.10 1.82 1i7nB1 ALA 194 H -0.06 -0.04 -0.00 -0.55 8.40 7.75 1i7nB1 ALA 194 HA -0.05 0.07 0.42 -0.75 4.34 4.03 1i7nB1 ALA 194 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 1i7nB1 GLU 195 H -0.02 0.06 0.13 -0.55 8.60 8.23 1i7nB1 GLU 195 HA -0.04 0.04 0.39 -0.75 4.29 3.93 1i7nB1 GLU 195 HB2 0.00 0.01 0.03 -0.04 2.09 2.08 1i7nB1 GLU 195 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 1i7nB1 GLU 195 HG2 -0.02 0.04 0.09 -0.04 2.34 2.41 1i7nB1 GLU 195 HG3 -0.02 -0.05 0.15 -0.04 2.34 2.37 1i7nB1 ASN 196 H -0.05 0.11 0.17 -0.55 8.53 8.21 1i7nB1 ASN 196 HA -0.12 -0.00 0.35 -0.75 4.76 4.23 1i7nB1 ASN 196 HB2 0.04 0.03 -0.23 -0.04 2.88 2.68 1i7nB1 ASN 196 HB3 0.08 0.01 0.21 -0.04 2.79 3.05 1i7nB1 ASN 196 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 1i7nB1 ASN 196 HD22 0.08 0.01 0.03 -0.04 7.74 7.81 1i7nB1 GLU 197 H -0.15 0.18 -0.25 -0.55 8.60 7.84 1i7nB1 GLU 197 HA -0.01 0.16 0.83 -0.75 4.29 4.51 1i7nB1 GLU 197 HB2 -0.02 0.21 -0.33 -0.04 2.09 1.91 1i7nB1 GLU 197 HB3 0.06 0.04 -0.17 -0.04 1.99 1.87 1i7nB1 GLU 197 HG2 0.17 -0.03 0.01 -0.04 2.34 2.45 1i7nB1 GLU 197 HG3 0.08 0.16 -0.28 -0.04 2.34 2.26 1i7nB1 ASP 198 H -0.38 -0.01 -0.03 -0.55 8.40 7.44 1i7nB1 ASP 198 HA -0.11 0.16 0.83 -0.75 4.63 4.75 1i7nB1 ASP 198 HB2 -0.06 0.17 0.10 -0.04 2.71 2.88 1i7nB1 ASP 198 HB3 -0.17 -0.03 0.21 -0.04 2.70 2.66 1i7nB1 PHE 199 H -0.16 0.85 0.33 -0.55 8.34 8.81 1i7nB1 PHE 199 HA 0.08 0.17 0.93 -0.75 4.62 5.04 1i7nB1 PHE 199 HB2 -0.90 0.13 0.16 -0.04 3.15 2.49 1i7nB1 PHE 199 HB3 -0.71 -0.10 0.18 -0.04 3.06 2.38 1i7nB1 PHE 199 HD2 -0.11 0.09 -0.11 -0.04 7.28 7.11 1i7nB1 PHE 199 HE2 0.10 0.05 -0.13 -0.04 7.38 7.36 1i7nB1 PHE 199 HZ 0.09 0.07 -0.09 -0.04 7.32 7.35 1i7nB1 ARG 200 H 0.11 0.18 -0.07 -0.55 8.46 8.13 1i7nB1 ARG 200 HA 0.12 0.08 0.40 -0.75 4.34 4.19 1i7nB1 ARG 200 HB2 0.32 0.04 0.12 -0.04 1.90 2.33 1i7nB1 ARG 200 HB3 0.17 0.02 0.05 -0.04 1.80 2.00 1i7nB1 ARG 200 HG2 0.26 -0.02 -0.10 -0.04 1.67 1.76 1i7nB1 ARG 200 HG3 0.33 0.01 0.07 -0.04 1.67 2.04 1i7nB1 ARG 200 HD2 -0.14 0.04 0.00 -0.04 3.22 3.08 1i7nB1 ARG 200 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1i7nB1 HIS 201 H 0.46 0.15 -0.23 -0.55 8.41 8.24 1i7nB1 HIS 201 HA 0.03 0.08 0.37 -0.75 4.63 4.36 1i7nB1 HIS 201 HB2 -0.00 0.05 0.03 -0.04 3.26 3.30 1i7nB1 HIS 201 HB3 0.01 0.02 0.07 -0.04 3.20 3.26 1i7nB1 HIS 201 HD2 0.02 0.02 -0.04 -0.04 6.97 6.92 1i7nB1 HIS 201 HE1 0.07 0.17 0.15 -0.04 7.75 8.09 1i7nB1 LEU 202 H -0.49 0.24 -0.36 -0.55 8.37 7.21 1i7nB1 LEU 202 HA -0.17 0.08 0.50 -0.75 4.35 4.01 1i7nB1 LEU 202 HB2 -0.28 0.15 0.10 -0.04 1.64 1.56 1i7nB1 LEU 202 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.49 1i7nB1 LEU 202 HG -0.80 -0.07 0.02 -0.04 1.64 0.75 1i7nB1 LEU 202 HD13 0.00 0.04 -0.01 -0.04 0.93 0.92 1i7nB1 LEU 202 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.63 1i7nB1 VAL 203 H -0.10 0.38 -0.07 -0.55 8.24 7.90 1i7nB1 VAL 203 HA 0.02 0.04 0.42 -0.75 4.13 3.85 1i7nB1 VAL 203 HB 0.14 0.10 0.15 -0.04 2.12 2.46 1i7nB1 VAL 203 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.97 1i7nB1 VAL 203 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.78 1i7nB1 ILE 204 H 0.07 0.56 -0.13 -0.55 8.25 8.20 1i7nB1 ILE 204 HA 0.00 0.03 0.40 -0.75 4.18 3.86 1i7nB1 ILE 204 HB 0.06 0.10 0.11 -0.04 1.89 2.11 1i7nB1 ILE 204 HG12 0.03 -0.01 0.00 -0.04 1.49 1.47 1i7nB1 ILE 204 HG13 0.22 0.03 0.04 -0.04 1.21 1.46 1i7nB1 ILE 204 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1i7nB1 ILE 204 HD13 0.16 -0.02 -0.09 -0.04 0.88 0.88 1i7nB1 GLY 205 H -0.03 0.38 -0.32 -0.55 8.43 7.92 1i7nB1 GLY 205 HA2 -0.07 0.01 0.32 -0.51 4.01 3.75 1i7nB1 GLY 205 HA3 -0.07 0.06 0.23 -0.51 4.01 3.72 1i7nB1 MET 206 H -0.04 0.52 -0.23 -0.55 8.47 8.17 1i7nB1 MET 206 HA -0.14 0.07 0.39 -0.75 4.52 4.08 1i7nB1 MET 206 HB2 -0.04 0.06 0.08 -0.04 2.15 2.21 1i7nB1 MET 206 HB3 -0.10 0.00 -0.06 -0.04 2.03 1.83 1i7nB1 MET 206 HG2 -0.08 -0.02 -0.09 -0.04 2.63 2.41 1i7nB1 MET 206 HG3 -0.03 0.20 -0.01 -0.04 2.56 2.67 1i7nB1 MET 206 HE3 0.13 -0.00 -0.24 -0.04 2.10 1.95 1i7nB1 GLN 207 H -0.03 0.47 -0.21 -0.55 8.47 8.17 1i7nB1 GLN 207 HA -0.07 0.05 0.42 -0.75 4.36 4.01 1i7nB1 GLN 207 HB2 -0.05 -0.03 0.06 -0.04 2.15 2.10 1i7nB1 GLN 207 HB3 -0.04 0.11 0.09 -0.04 2.02 2.13 1i7nB1 GLN 207 HG2 -0.10 -0.04 -0.07 -0.04 2.40 2.16 1i7nB1 GLN 207 HG3 -0.07 0.04 -0.15 -0.04 2.39 2.18 1i7nB1 GLN 207 HE21 -0.03 -0.10 -0.02 -0.04 6.97 6.78 1i7nB1 GLN 207 HE22 -0.06 0.01 -0.09 -0.04 7.69 7.52 1i7nB1 TYR 208 H 0.08 0.57 -0.17 -0.55 8.29 8.22 1i7nB1 TYR 208 HA -0.06 0.00 0.38 -0.75 4.56 4.13 1i7nB1 TYR 208 HB2 -0.06 0.07 0.07 -0.04 3.06 3.11 1i7nB1 TYR 208 HB3 -0.07 0.13 0.04 -0.04 2.98 3.04 1i7nB1 TYR 208 HD2 -0.04 0.02 -0.25 -0.04 7.15 6.84 1i7nB1 TYR 208 HE2 -0.02 -0.11 -0.23 -0.04 6.85 6.46 1i7nB1 ALA 209 H -0.03 0.30 -0.49 -0.55 8.40 7.63 1i7nB1 ALA 209 HA -0.00 0.07 0.51 -0.75 4.34 4.17 1i7nB1 ALA 209 HB3 -0.60 -0.01 0.03 -0.04 1.41 0.80 1i7nB1 GLY 210 H -0.10 0.32 -0.59 -0.55 8.43 7.52 1i7nB1 GLY 210 HA2 -0.08 -0.01 0.28 -0.51 4.01 3.68 1i7nB1 GLY 210 HA3 -0.07 0.04 0.42 -0.51 4.01 3.90 1i7nB1 LEU 211 H -0.20 0.35 -0.16 -0.55 8.37 7.81 1i7nB1 LEU 211 HA -0.15 0.19 0.37 -0.75 4.35 4.01 1i7nB1 LEU 211 HB2 -0.19 -0.04 -0.00 -0.04 1.64 1.36 1i7nB1 LEU 211 HB3 -0.20 0.01 -0.23 -0.04 1.64 1.18 1i7nB1 LEU 211 HG -0.51 0.03 -0.12 -0.04 1.64 1.00 1i7nB1 LEU 211 HD13 -0.15 -0.06 -0.13 -0.04 0.93 0.54 1i7nB1 LEU 211 HD23 -0.06 0.05 -0.27 -0.04 0.89 0.57 1i7nB1 PRO 212 HA -0.21 0.01 0.60 -0.51 4.44 4.33 1i7nB1 PRO 212 HB2 -0.18 -0.05 0.05 -0.04 2.28 2.07 1i7nB1 PRO 212 HB3 -0.06 0.06 0.13 -0.04 2.02 2.12 1i7nB1 PRO 212 HG2 -0.11 -0.07 0.23 -0.04 2.03 2.04 1i7nB1 PRO 212 HG3 0.08 0.07 0.13 -0.04 2.03 2.26 1i7nB1 PRO 212 HD2 -0.07 0.11 0.16 -0.04 3.68 3.84 1i7nB1 PRO 212 HD3 -0.05 0.26 0.26 -0.04 3.65 4.08 1i7nB1 SER 213 H -0.33 0.14 0.21 -0.55 8.46 7.93 1i7nB1 SER 213 HA -1.16 0.07 0.56 -0.75 4.49 3.21 1i7nB1 SER 213 HB2 -0.21 0.05 0.05 -0.04 3.95 3.80 1i7nB1 SER 213 HB3 -0.32 0.10 -0.34 -0.04 3.93 3.32 1i7nB1 ILE 214 H -0.08 0.58 0.34 -0.55 8.25 8.53 1i7nB1 ILE 214 HA 0.02 0.00 0.84 -0.75 4.18 4.29 1i7nB1 ILE 214 HB 0.12 0.00 0.18 -0.04 1.89 2.15 1i7nB1 ILE 214 HG12 0.11 -0.03 -0.01 -0.04 1.49 1.52 1i7nB1 ILE 214 HG13 0.28 0.05 -0.40 -0.04 1.21 1.09 1i7nB1 ILE 214 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1i7nB1 ILE 214 HD13 0.16 0.01 -0.16 -0.04 0.88 0.86 1i7nB1 ASN 215 H -0.03 0.02 0.16 -0.55 8.53 8.13 1i7nB1 ASN 215 HA 0.00 0.04 0.44 -0.75 4.76 4.48 1i7nB1 ASN 215 HB2 -0.03 -0.00 0.14 -0.04 2.88 2.95 1i7nB1 ASN 215 HB3 0.01 0.08 0.20 -0.04 2.79 3.04 1i7nB1 ASN 215 HD21 -0.08 0.52 0.20 -0.04 7.03 7.63 1i7nB1 ASN 215 HD22 -0.12 -0.01 0.13 -0.04 7.74 7.69 1i7nB1 SER 216 H 0.03 0.16 0.19 -0.55 8.46 8.29 1i7nB1 SER 216 HA -0.04 0.20 0.44 -0.75 4.49 4.34 1i7nB1 SER 216 HB2 0.02 0.01 0.17 -0.04 3.95 4.10 1i7nB1 SER 216 HB3 0.03 0.17 0.21 -0.04 3.93 4.30 1i7nB1 LEU 217 H -0.03 0.28 0.15 -0.55 8.37 8.22 1i7nB1 LEU 217 HA 0.04 0.06 0.36 -0.75 4.35 4.06 1i7nB1 LEU 217 HB2 -0.03 0.04 0.06 -0.04 1.64 1.68 1i7nB1 LEU 217 HB3 0.01 0.01 -0.00 -0.04 1.64 1.62 1i7nB1 LEU 217 HG -0.08 0.04 -0.02 -0.04 1.64 1.55 1i7nB1 LEU 217 HD13 -0.08 0.02 -0.23 -0.04 0.93 0.60 1i7nB1 LEU 217 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1i7nB1 GLU 218 H 0.03 0.12 -0.19 -0.55 8.60 8.03 1i7nB1 GLU 218 HA 0.05 0.07 0.36 -0.75 4.29 4.02 1i7nB1 GLU 218 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 1i7nB1 GLU 218 HB3 0.07 0.01 0.08 -0.04 1.99 2.11 1i7nB1 GLU 218 HG2 0.16 0.09 -0.35 -0.04 2.34 2.19 1i7nB1 GLU 218 HG3 0.09 -0.06 -0.04 -0.04 2.34 2.29 1i7nB1 SER 219 H 0.12 0.13 -0.28 -0.55 8.46 7.88 1i7nB1 SER 219 HA 0.23 0.08 0.38 -0.75 4.49 4.42 1i7nB1 SER 219 HB2 0.32 -0.02 -0.04 -0.04 3.95 4.16 1i7nB1 SER 219 HB3 0.22 0.24 0.06 -0.04 3.93 4.40 1i7nB1 ILE 220 H 0.13 0.50 -0.21 -0.55 8.25 8.12 1i7nB1 ILE 220 HA 0.21 -0.03 0.33 -0.75 4.18 3.94 1i7nB1 ILE 220 HB 0.14 0.09 0.06 -0.04 1.89 2.14 1i7nB1 ILE 220 HG12 0.05 -0.12 -0.02 -0.04 1.49 1.36 1i7nB1 ILE 220 HG13 0.05 0.09 -0.10 -0.04 1.21 1.20 1i7nB1 ILE 220 HG23 0.18 -0.02 -0.15 -0.04 0.93 0.90 1i7nB1 ILE 220 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.70 1i7nB1 TYR 221 H 0.28 0.63 -0.25 -0.55 8.29 8.40 1i7nB1 TYR 221 HA 0.31 -0.03 0.39 -0.75 4.56 4.47 1i7nB1 TYR 221 HB2 0.08 0.03 0.07 -0.04 3.06 3.19 1i7nB1 TYR 221 HB3 0.02 0.16 0.13 -0.04 2.98 3.24 1i7nB1 TYR 221 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 1i7nB1 TYR 221 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.70 1i7nB1 ASN 222 H 0.05 0.47 -0.23 -0.55 8.53 8.28 1i7nB1 ASN 222 HA -0.29 0.03 0.52 -0.75 4.76 4.27 1i7nB1 ASN 222 HB2 -0.75 0.13 0.12 -0.04 2.88 2.34 1i7nB1 ASN 222 HB3 -1.84 -0.06 0.05 -0.04 2.79 0.90 1i7nB1 ASN 222 HD21 0.11 -0.07 -0.00 -0.04 7.03 7.02 1i7nB1 ASN 222 HD22 0.03 0.61 0.12 -0.04 7.74 8.46 1i7nB1 PHE 223 H 0.23 0.39 -0.55 -0.55 8.34 7.86 1i7nB1 PHE 223 HA 0.14 0.12 0.70 -0.75 4.62 4.83 1i7nB1 PHE 223 HB2 0.20 0.13 0.11 -0.04 3.15 3.55 1i7nB1 PHE 223 HB3 0.24 -0.12 0.05 -0.04 3.06 3.20 1i7nB1 PHE 223 HD2 0.26 0.08 -0.05 -0.04 7.28 7.53 1i7nB1 PHE 223 HE2 0.28 0.12 -0.16 -0.04 7.38 7.58 1i7nB1 PHE 223 HZ 0.15 0.03 -0.21 -0.04 7.32 7.25 1i7nB1 CYS 224 H -0.47 0.41 -0.39 -0.55 8.50 7.50 1i7nB1 CYS 224 HA -1.11 -0.03 0.34 -0.75 4.58 3.02 1i7nB1 CYS 224 HB2 -1.87 0.06 0.13 -0.04 2.97 1.26 1i7nB1 CYS 224 HB3 -0.80 0.05 0.08 -0.04 2.97 2.26 1i7nB1 ASP 225 H -0.24 0.24 -0.26 -0.55 8.40 7.60 1i7nB1 ASP 225 HA -0.07 0.15 0.83 -0.75 4.63 4.78 1i7nB1 ASP 225 HB2 -0.15 0.03 0.12 -0.04 2.71 2.68 1i7nB1 ASP 225 HB3 -0.07 -0.06 -0.01 -0.04 2.70 2.52 1i7nB1 LYS 226 H 0.18 0.20 0.10 -0.55 8.42 8.35 1i7nB1 LYS 226 HA 0.09 0.09 0.35 -0.75 4.32 4.10 1i7nB1 LYS 226 HB2 0.19 0.01 0.14 -0.04 1.87 2.17 1i7nB1 LYS 226 HB3 0.20 0.11 0.14 -0.04 1.79 2.20 1i7nB1 LYS 226 HG2 0.16 -0.05 -0.17 -0.04 1.46 1.36 1i7nB1 LYS 226 HG3 0.19 -0.02 0.06 -0.04 1.46 1.65 1i7nB1 LYS 226 HD2 0.18 -0.00 0.02 -0.04 1.69 1.85 1i7nB1 LYS 226 HD3 0.16 0.07 -0.02 -0.04 1.68 1.85 1i7nB1 LYS 226 HE2 0.14 -0.02 -0.03 -0.04 2.99 3.03 1i7nB1 LYS 226 HE3 0.22 -0.03 0.02 -0.04 2.99 3.16 1i7nB1 PRO 227 HA 0.04 0.08 0.46 -0.51 4.44 4.52 1i7nB1 PRO 227 HB2 -0.43 0.04 -0.10 -0.04 2.28 1.75 1i7nB1 PRO 227 HB3 -0.14 0.06 0.02 -0.04 2.02 1.93 1i7nB1 PRO 227 HG2 -0.45 0.06 -0.06 -0.04 2.03 1.55 1i7nB1 PRO 227 HG3 0.07 0.10 -0.04 -0.04 2.03 2.11 1i7nB1 PRO 227 HD2 -0.16 0.04 -0.12 -0.04 3.68 3.40 1i7nB1 PRO 227 HD3 0.19 0.12 0.09 -0.04 3.65 4.01 1i7nB1 TRP 228 H 0.11 0.26 -0.48 -0.55 7.97 7.32 1i7nB1 TRP 228 HA -0.12 0.06 0.56 -0.75 4.62 4.37 1i7nB1 TRP 228 HB2 -0.16 -0.07 0.08 -0.04 3.23 3.03 1i7nB1 TRP 228 HB3 -0.13 0.23 0.14 -0.04 3.23 3.42 1i7nB1 TRP 228 HD1 -0.21 0.37 0.04 -0.04 7.22 7.37 1i7nB1 TRP 228 HE1 -0.13 -0.02 0.01 -0.04 10.20 10.02 1i7nB1 TRP 228 HE3 -0.12 -0.02 0.01 -0.04 7.59 7.42 1i7nB1 TRP 228 HZ2 0.05 0.00 -0.00 -0.04 7.44 7.44 1i7nB1 TRP 228 HZ3 -0.05 0.00 -0.00 -0.04 7.13 7.04 1i7nB1 TRP 228 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1i7nB1 VAL 229 H 0.08 0.40 -0.05 -0.55 8.24 8.12 1i7nB1 VAL 229 HA -0.07 0.06 0.53 -0.75 4.13 3.90 1i7nB1 VAL 229 HB -0.08 0.14 0.21 -0.04 2.12 2.35 1i7nB1 VAL 229 HG13 -0.28 -0.01 -0.08 -0.04 0.97 0.57 1i7nB1 VAL 229 HG23 -0.57 0.04 0.04 -0.04 0.95 0.41 1i7nB1 PHE 230 H 0.13 0.54 -0.06 -0.55 8.34 8.40 1i7nB1 PHE 230 HA -0.05 0.00 0.33 -0.75 4.62 4.15 1i7nB1 PHE 230 HB2 -0.00 0.06 0.07 -0.04 3.15 3.24 1i7nB1 PHE 230 HB3 -0.06 0.07 0.06 -0.04 3.06 3.09 1i7nB1 PHE 230 HD2 -0.01 0.00 -0.14 -0.04 7.28 7.09 1i7nB1 PHE 230 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.31 1i7nB1 PHE 230 HZ -0.05 0.25 -0.08 -0.04 7.32 7.39 1i7nB1 ALA 231 H -0.04 0.41 -0.45 -0.55 8.40 7.77 1i7nB1 ALA 231 HA -0.07 -0.00 0.43 -0.75 4.34 3.95 1i7nB1 ALA 231 HB3 -0.28 0.06 0.11 -0.04 1.41 1.26 1i7nB1 GLN 232 H -0.30 0.41 -0.31 -0.55 8.47 7.71 1i7nB1 GLN 232 HA -0.32 0.02 0.50 -0.75 4.36 3.80 1i7nB1 GLN 232 HB2 -0.39 0.20 0.15 -0.04 2.15 2.06 1i7nB1 GLN 232 HB3 -0.43 -0.06 0.05 -0.04 2.02 1.54 1i7nB1 GLN 232 HG2 -0.54 0.20 0.14 -0.04 2.40 2.16 1i7nB1 GLN 232 HG3 -1.23 -0.05 0.06 -0.04 2.39 1.13 1i7nB1 GLN 232 HE21 -0.31 -0.02 -0.00 -0.04 6.97 6.60 1i7nB1 GLN 232 HE22 -0.62 0.07 0.00 -0.04 7.69 7.10 1i7nB1 MET 233 H -0.26 0.38 -0.18 -0.55 8.47 7.85 1i7nB1 MET 233 HA -0.18 0.02 0.47 -0.75 4.52 4.08 1i7nB1 MET 233 HB2 -0.70 0.15 0.09 -0.04 2.15 1.64 1i7nB1 MET 233 HB3 -0.14 -0.05 -0.02 -0.04 2.03 1.77 1i7nB1 MET 233 HG2 -0.03 -0.03 -0.07 -0.04 2.63 2.46 1i7nB1 MET 233 HG3 -0.18 0.11 -0.01 -0.04 2.56 2.45 1i7nB1 MET 233 HE3 -0.12 -0.01 -0.28 -0.04 2.10 1.64 1i7nB1 VAL 234 H -0.25 0.58 -0.11 -0.55 8.24 7.91 1i7nB1 VAL 234 HA -0.01 0.03 0.43 -0.75 4.13 3.82 1i7nB1 VAL 234 HB -0.05 0.13 0.14 -0.04 2.12 2.31 1i7nB1 VAL 234 HG13 0.08 -0.02 -0.06 -0.04 0.97 0.93 1i7nB1 VAL 234 HG23 0.03 0.06 -0.00 -0.04 0.95 1.00 1i7nB1 ALA 235 H -0.14 0.44 -0.27 -0.55 8.40 7.88 1i7nB1 ALA 235 HA -0.07 0.01 0.40 -0.75 4.34 3.93 1i7nB1 ALA 235 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 1i7nB1 ILE 236 H -0.20 0.40 -0.26 -0.55 8.25 7.64 1i7nB1 ILE 236 HA -0.24 0.02 0.47 -0.75 4.18 3.68 1i7nB1 ILE 236 HB -0.55 0.09 0.14 -0.04 1.89 1.53 1i7nB1 ILE 236 HG12 -0.28 -0.02 -0.04 -0.04 1.49 1.11 1i7nB1 ILE 236 HG13 -0.26 0.06 0.02 -0.04 1.21 0.99 1i7nB1 ILE 236 HG23 -1.10 -0.02 -0.17 -0.04 0.93 -0.40 1i7nB1 ILE 236 HD13 -0.23 -0.03 -0.23 -0.04 0.88 0.35 1i7nB1 PHE 237 H 0.00 0.69 -0.10 -0.55 8.34 8.38 1i7nB1 PHE 237 HA 0.09 0.02 0.36 -0.75 4.62 4.33 1i7nB1 PHE 237 HB2 0.15 -0.00 0.12 -0.04 3.15 3.38 1i7nB1 PHE 237 HB3 -0.02 0.17 0.22 -0.04 3.06 3.39 1i7nB1 PHE 237 HD2 0.08 0.19 0.03 -0.04 7.28 7.54 1i7nB1 PHE 237 HE2 0.02 -0.05 0.02 -0.04 7.38 7.33 1i7nB1 PHE 237 HZ 0.02 -0.04 0.01 -0.04 7.32 7.27 1i7nB1 LYS 238 H -0.01 0.55 -0.22 -0.55 8.42 8.20 1i7nB1 LYS 238 HA -0.29 -0.03 0.41 -0.75 4.32 3.67 1i7nB1 LYS 238 HB2 -0.06 0.11 0.16 -0.04 1.87 2.04 1i7nB1 LYS 238 HB3 -0.08 -0.04 -0.02 -0.04 1.79 1.60 1i7nB1 LYS 238 HG2 -0.06 -0.05 0.04 -0.04 1.46 1.34 1i7nB1 LYS 238 HG3 0.04 0.06 0.02 -0.04 1.46 1.54 1i7nB1 LYS 238 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 1i7nB1 LYS 238 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.58 1i7nB1 LYS 238 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1i7nB1 LYS 238 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1i7nB1 THR 239 H -0.13 0.41 -0.21 -0.55 8.28 7.81 1i7nB1 THR 239 HA -0.09 0.00 0.45 -0.75 4.39 3.99 1i7nB1 THR 239 HB -0.14 0.07 0.18 -0.04 4.32 4.39 1i7nB1 THR 239 HG23 -0.08 -0.03 -0.11 -0.04 1.22 0.97 1i7nB1 LEU 240 H -0.13 0.72 0.03 -0.55 8.37 8.43 1i7nB1 LEU 240 HA -0.05 0.13 0.81 -0.75 4.35 4.49 1i7nB1 LEU 240 HB2 -0.01 0.07 -0.00 -0.04 1.64 1.66 1i7nB1 LEU 240 HB3 0.05 -0.11 0.01 -0.04 1.64 1.55 1i7nB1 LEU 240 HG -0.14 0.03 -0.03 -0.04 1.64 1.46 1i7nB1 LEU 240 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1i7nB1 LEU 240 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 1i7nB1 GLY 241 H -0.20 0.65 -0.05 -0.55 8.43 8.27 1i7nB1 GLY 241 HA2 -0.32 0.05 0.39 -0.51 4.01 3.63 1i7nB1 GLY 241 HA3 -0.09 0.06 0.65 -0.51 4.01 4.12 1i7nB1 GLY 242 H -0.11 0.14 0.13 -0.55 8.43 8.04 1i7nB1 GLY 242 HA2 0.38 0.29 0.15 -0.51 4.01 4.32 1i7nB1 GLY 242 HA3 0.25 0.04 0.26 -0.51 4.01 4.04 1i7nB1 GLU 243 H 0.05 0.07 -0.19 -0.55 8.60 7.98 1i7nB1 GLU 243 HA 0.07 0.05 0.37 -0.75 4.29 4.03 1i7nB1 GLU 243 HB2 0.04 -0.00 0.07 -0.04 2.09 2.15 1i7nB1 GLU 243 HB3 0.04 -0.02 0.09 -0.04 1.99 2.05 1i7nB1 GLU 243 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1i7nB1 GLU 243 HG3 0.06 0.04 -0.18 -0.04 2.34 2.21 1i7nB1 LYS 244 H 0.11 0.18 -0.28 -0.55 8.42 7.87 1i7nB1 LYS 244 HA 0.21 0.07 0.63 -0.75 4.32 4.48 1i7nB1 LYS 244 HB2 0.14 0.20 -0.02 -0.04 1.87 2.15 1i7nB1 LYS 244 HB3 0.20 -0.06 -0.02 -0.04 1.79 1.87 1i7nB1 LYS 244 HG2 0.08 -0.07 -0.03 -0.04 1.46 1.40 1i7nB1 LYS 244 HG3 0.07 -0.06 -0.03 -0.04 1.46 1.39 1i7nB1 LYS 244 HD2 0.04 0.19 0.06 -0.04 1.69 1.95 1i7nB1 LYS 244 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.68 1i7nB1 LYS 244 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 1i7nB1 LYS 244 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1i7nB1 PHE 245 H 0.25 0.47 -0.27 -0.55 8.34 8.24 1i7nB1 PHE 245 HA -0.12 0.09 0.65 -0.75 4.62 4.48 1i7nB1 PHE 245 HB2 0.09 -0.01 -0.30 -0.04 3.15 2.89 1i7nB1 PHE 245 HB3 0.09 0.04 0.00 -0.04 3.06 3.15 1i7nB1 PHE 245 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.25 1i7nB1 PHE 245 HE2 -0.10 0.06 -0.02 -0.04 7.38 7.27 1i7nB1 PHE 245 HZ -0.15 -0.04 -0.07 -0.04 7.32 7.02 1i7nB1 PRO 246 HA -0.00 0.07 0.54 -0.51 4.44 4.53 1i7nB1 PRO 246 HB2 -0.24 0.21 0.14 -0.04 2.28 2.35 1i7nB1 PRO 246 HB3 -0.06 0.12 0.10 -0.04 2.02 2.14 1i7nB1 PRO 246 HG2 -0.50 -0.17 -0.12 -0.04 2.03 1.20 1i7nB1 PRO 246 HG3 0.05 -0.03 -0.03 -0.04 2.03 1.98 1i7nB1 PRO 246 HD2 -0.98 0.01 -0.04 -0.04 3.68 2.63 1i7nB1 PRO 246 HD3 0.13 0.26 -0.32 -0.04 3.65 3.69 1i7nB1 LEU 247 H -0.19 0.43 0.21 -0.55 8.37 8.27 1i7nB1 LEU 247 HA -0.39 0.01 0.52 -0.75 4.35 3.74 1i7nB1 LEU 247 HB2 -0.21 -0.00 0.04 -0.04 1.64 1.42 1i7nB1 LEU 247 HB3 -1.05 -0.03 0.08 -0.04 1.64 0.60 1i7nB1 LEU 247 HG -0.19 0.29 -0.14 -0.04 1.64 1.56 1i7nB1 LEU 247 HD13 -0.47 0.01 -0.05 -0.04 0.93 0.37 1i7nB1 LEU 247 HD23 -0.39 0.00 -0.19 -0.04 0.89 0.28 1i7nB1 ILE 248 H -0.00 0.57 0.29 -0.55 8.25 8.56 1i7nB1 ILE 248 HA 0.15 -0.03 0.45 -0.75 4.18 4.00 1i7nB1 ILE 248 HB 0.19 -0.05 -0.05 -0.04 1.89 1.95 1i7nB1 ILE 248 HG12 0.01 0.26 0.09 -0.04 1.49 1.81 1i7nB1 ILE 248 HG13 0.01 -0.11 0.09 -0.04 1.21 1.16 1i7nB1 ILE 248 HG23 0.23 0.03 -0.10 -0.04 0.93 1.06 1i7nB1 ILE 248 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1i7nB1 GLU 249 H 0.03 0.02 0.20 -0.55 8.60 8.31 1i7nB1 GLU 249 HA -0.02 0.09 0.57 -0.75 4.29 4.18 1i7nB1 GLU 249 HB2 -0.02 -0.04 0.15 -0.04 2.09 2.13 1i7nB1 GLU 249 HB3 -0.02 0.01 0.10 -0.04 1.99 2.04 1i7nB1 GLU 249 HG2 -0.02 0.09 0.03 -0.04 2.34 2.40 1i7nB1 GLU 249 HG3 0.04 -0.03 0.12 -0.04 2.34 2.42 1i7nB1 GLN 250 H -0.01 0.31 0.27 -0.55 8.47 8.50 1i7nB1 GLN 250 HA -0.09 0.22 0.77 -0.75 4.36 4.50 1i7nB1 GLN 250 HB2 -0.23 0.10 -0.28 -0.04 2.15 1.70 1i7nB1 GLN 250 HB3 -0.31 -0.06 -0.10 -0.04 2.02 1.52 1i7nB1 GLN 250 HG2 -0.25 0.05 -0.09 -0.04 2.40 2.07 1i7nB1 GLN 250 HG3 -0.20 0.00 -0.12 -0.04 2.39 2.03 1i7nB1 GLN 250 HE21 -0.49 -0.01 -0.05 -0.04 6.97 6.39 1i7nB1 GLN 250 HE22 -0.25 0.02 -0.08 -0.04 7.69 7.35 1i7nB1 THR 251 H -0.12 0.59 0.39 -0.55 8.28 8.59 1i7nB1 THR 251 HA -0.14 0.16 0.92 -0.75 4.39 4.57 1i7nB1 THR 251 HB -0.27 -0.04 0.08 -0.04 4.32 4.05 1i7nB1 THR 251 HG23 -0.64 0.02 -0.15 -0.04 1.22 0.41 1i7nB1 TYR 252 H -0.12 0.22 0.17 -0.55 8.29 8.01 1i7nB1 TYR 252 HA -0.15 0.20 0.98 -0.75 4.56 4.83 1i7nB1 TYR 252 HB2 -0.12 0.00 -0.02 -0.04 3.06 2.89 1i7nB1 TYR 252 HB3 -0.10 -0.01 0.13 -0.04 2.98 2.96 1i7nB1 TYR 252 HD2 -0.08 -0.00 -0.08 -0.04 7.15 6.95 1i7nB1 TYR 252 HE2 -0.34 -0.03 -0.08 -0.04 6.85 6.35 1i7nB1 TYR 253 H -0.29 0.80 0.32 -0.55 8.29 8.57 1i7nB1 TYR 253 HA -0.21 0.20 0.95 -0.75 4.56 4.75 1i7nB1 TYR 253 HB2 -0.13 -0.04 0.11 -0.04 3.06 2.96 1i7nB1 TYR 253 HB3 -0.10 0.07 -0.03 -0.04 2.98 2.88 1i7nB1 TYR 253 HD2 -0.01 -0.00 -0.31 -0.04 7.15 6.79 1i7nB1 TYR 253 HE2 0.11 0.06 -0.13 -0.04 6.85 6.85 1i7nB1 PRO 254 HA -0.14 0.03 0.44 -0.51 4.44 4.26 1i7nB1 PRO 254 HB2 0.03 -0.01 -0.01 -0.04 2.28 2.26 1i7nB1 PRO 254 HB3 0.13 0.03 0.07 -0.04 2.02 2.21 1i7nB1 PRO 254 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 1i7nB1 PRO 254 HG3 0.19 0.05 0.03 -0.04 2.03 2.26 1i7nB1 PRO 254 HD2 -0.01 0.03 0.22 -0.04 3.68 3.89 1i7nB1 PRO 254 HD3 -0.13 0.33 0.18 -0.04 3.65 3.99 1i7nB1 ASN 255 H -0.01 0.17 -0.10 -0.55 8.53 8.03 1i7nB1 ASN 255 HA 0.04 0.47 0.36 -0.75 4.76 4.87 1i7nB1 ASN 255 HB2 0.06 -0.08 0.12 -0.04 2.88 2.94 1i7nB1 ASN 255 HB3 0.04 0.22 -0.06 -0.04 2.79 2.95 1i7nB1 ASN 255 HD21 -0.01 0.00 -0.09 -0.04 7.03 6.89 1i7nB1 ASN 255 HD22 0.02 0.12 -0.14 -0.04 7.74 7.69 1i7nB1 HIS 256 H 0.17 0.28 0.04 -0.55 8.41 8.35 1i7nB1 HIS 256 HA -0.13 0.10 0.34 -0.75 4.63 4.17 1i7nB1 HIS 256 HB2 -0.11 0.12 0.04 -0.04 3.26 3.28 1i7nB1 HIS 256 HB3 -0.08 0.04 -0.10 -0.04 3.20 3.02 1i7nB1 HIS 256 HD2 -0.05 -0.00 -0.22 -0.04 6.97 6.65 1i7nB1 HIS 256 HE1 -0.02 0.05 0.02 -0.04 7.75 7.75 1i7nB1 ARG 257 H -0.63 0.10 -0.27 -0.55 8.46 7.11 1i7nB1 ARG 257 HA -0.30 0.11 0.30 -0.75 4.34 3.69 1i7nB1 ARG 257 HB2 -0.21 -0.00 -0.02 -0.04 1.90 1.62 1i7nB1 ARG 257 HB3 -0.15 0.04 0.02 -0.04 1.80 1.66 1i7nB1 ARG 257 HG2 -0.45 0.03 -0.00 -0.04 1.67 1.21 1i7nB1 ARG 257 HG3 -0.84 -0.05 0.02 -0.04 1.67 0.76 1i7nB1 ARG 257 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.09 1i7nB1 ARG 257 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 1i7nB1 GLU 258 H -0.07 0.27 -0.33 -0.55 8.60 7.92 1i7nB1 GLU 258 HA 0.03 0.13 0.68 -0.75 4.29 4.38 1i7nB1 GLU 258 HB2 0.13 0.06 0.09 -0.04 2.09 2.33 1i7nB1 GLU 258 HB3 0.19 0.05 0.14 -0.04 1.99 2.33 1i7nB1 GLU 258 HG2 -0.00 -0.09 -0.09 -0.04 2.34 2.11 1i7nB1 GLU 258 HG3 0.04 0.01 0.05 -0.04 2.34 2.40 1i7nB1 MET 259 H -0.12 0.46 -0.31 -0.55 8.47 7.95 1i7nB1 MET 259 HA -0.35 0.17 0.47 -0.75 4.52 4.05 1i7nB1 MET 259 HB2 -0.22 0.20 0.09 -0.04 2.15 2.18 1i7nB1 MET 259 HB3 -0.42 -0.05 0.08 -0.04 2.03 1.60 1i7nB1 MET 259 HG2 -1.40 0.02 -0.09 -0.04 2.63 1.11 1i7nB1 MET 259 HG3 -0.40 0.00 -0.04 -0.04 2.56 2.09 1i7nB1 MET 259 HE3 -0.66 0.00 -0.13 -0.04 2.10 1.27 1i7nB1 LEU 260 H 0.03 0.14 -0.71 -0.55 8.37 7.28 1i7nB1 LEU 260 HA 0.12 0.05 0.51 -0.75 4.35 4.27 1i7nB1 LEU 260 HB2 0.04 0.04 -0.02 -0.04 1.64 1.66 1i7nB1 LEU 260 HB3 0.06 -0.04 0.03 -0.04 1.64 1.64 1i7nB1 LEU 260 HG 0.02 0.06 -0.04 -0.04 1.64 1.63 1i7nB1 LEU 260 HD13 0.02 -0.01 0.01 -0.04 0.93 0.92 1i7nB1 LEU 260 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 1i7nB1 THR 261 H 0.13 0.46 -0.23 -0.55 8.28 8.09 1i7nB1 THR 261 HA 0.05 0.01 0.53 -0.75 4.39 4.22 1i7nB1 THR 261 HB 0.25 0.11 0.18 -0.04 4.32 4.83 1i7nB1 THR 261 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 1i7nB1 LEU 262 H -0.03 0.10 0.09 -0.55 8.37 7.98 1i7nB1 LEU 262 HA -0.19 0.18 0.47 -0.75 4.35 4.05 1i7nB1 LEU 262 HB2 -0.19 -0.07 0.04 -0.04 1.64 1.38 1i7nB1 LEU 262 HB3 -0.35 0.08 0.01 -0.04 1.64 1.33 1i7nB1 LEU 262 HG -0.04 0.14 -0.01 -0.04 1.64 1.69 1i7nB1 LEU 262 HD13 -0.40 -0.04 0.00 -0.04 0.93 0.45 1i7nB1 LEU 262 HD23 0.26 0.00 -0.13 -0.04 0.89 0.98 1i7nB1 PRO 263 HA -0.24 0.13 0.56 -0.51 4.44 4.39 1i7nB1 PRO 263 HB2 -0.29 0.06 -0.07 -0.04 2.28 1.93 1i7nB1 PRO 263 HB3 -0.15 0.03 -0.06 -0.04 2.02 1.80 1i7nB1 PRO 263 HG2 -1.09 0.00 -0.41 -0.04 2.03 0.49 1i7nB1 PRO 263 HG3 -0.54 -0.01 -0.14 -0.04 2.03 1.30 1i7nB1 PRO 263 HD2 -1.28 -0.01 0.05 -0.04 3.68 2.41 1i7nB1 PRO 263 HD3 -0.77 0.23 0.07 -0.04 3.65 3.14 1i7nB1 THR 264 H -0.28 0.12 0.04 -0.55 8.28 7.62 1i7nB1 THR 264 HA -0.32 0.06 0.53 -0.75 4.39 3.90 1i7nB1 THR 264 HB -0.15 -0.02 0.07 -0.04 4.32 4.18 1i7nB1 THR 264 HG23 -0.08 0.03 -0.10 -0.04 1.22 1.03 1i7nB1 PHE 265 H -0.13 0.08 0.07 -0.55 8.34 7.81 1i7nB1 PHE 265 HA -0.09 0.12 0.47 -0.75 4.62 4.37 1i7nB1 PHE 265 HB2 -0.08 -0.00 -0.00 -0.04 3.15 3.02 1i7nB1 PHE 265 HB3 -0.07 0.02 -0.06 -0.04 3.06 2.91 1i7nB1 PHE 265 HD2 -0.11 0.04 -0.14 -0.04 7.28 7.03 1i7nB1 PHE 265 HE2 -0.24 -0.01 -0.16 -0.04 7.38 6.93 1i7nB1 PHE 265 HZ -0.35 0.02 -0.17 -0.04 7.32 6.78 1i7nB1 PRO 266 HA 0.21 0.15 0.54 -0.51 4.44 4.83 1i7nB1 PRO 266 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1i7nB1 PRO 266 HB3 0.04 -0.03 0.13 -0.04 2.02 2.11 1i7nB1 PRO 266 HG2 0.21 0.01 0.11 -0.04 2.03 2.32 1i7nB1 PRO 266 HG3 0.20 0.01 0.08 -0.04 2.03 2.28 1i7nB1 PRO 266 HD2 0.04 0.11 0.26 -0.04 3.68 4.04 1i7nB1 PRO 266 HD3 0.06 0.07 0.32 -0.04 3.65 4.07 1i7nB1 VAL 267 H 0.12 0.54 0.38 -0.55 8.24 8.72 1i7nB1 VAL 267 HA 0.04 0.15 1.10 -0.75 4.13 4.67 1i7nB1 VAL 267 HB 0.05 -0.00 -0.03 -0.04 2.12 2.09 1i7nB1 VAL 267 HG13 -0.13 0.02 -0.37 -0.04 0.97 0.46 1i7nB1 VAL 267 HG23 0.19 -0.03 -0.13 -0.04 0.95 0.93 1i7nB1 VAL 268 H 0.03 0.72 0.26 -0.55 8.24 8.70 1i7nB1 VAL 268 HA -0.09 0.16 0.94 -0.75 4.13 4.39 1i7nB1 VAL 268 HB 0.05 0.02 0.08 -0.04 2.12 2.22 1i7nB1 VAL 268 HG13 0.13 0.04 -0.14 -0.04 0.97 0.96 1i7nB1 VAL 268 HG23 0.08 -0.04 -0.23 -0.04 0.95 0.72 1i7nB1 VAL 269 H 0.04 0.71 0.35 -0.55 8.24 8.78 1i7nB1 VAL 269 HA 0.12 0.36 1.05 -0.75 4.13 4.91 1i7nB1 VAL 269 HB 0.05 -0.05 0.13 -0.04 2.12 2.22 1i7nB1 VAL 269 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 1i7nB1 VAL 269 HG23 0.26 -0.02 -0.11 -0.04 0.95 1.04 1i7nB1 LYS 270 H 0.10 0.52 0.35 -0.55 8.42 8.84 1i7nB1 LYS 270 HA 0.08 0.26 0.90 -0.75 4.32 4.81 1i7nB1 LYS 270 HB2 0.10 -0.07 0.12 -0.04 1.87 1.97 1i7nB1 LYS 270 HB3 0.12 0.06 -0.04 -0.04 1.79 1.89 1i7nB1 LYS 270 HG2 0.12 0.02 -0.12 -0.04 1.46 1.44 1i7nB1 LYS 270 HG3 0.10 -0.02 -0.51 -0.04 1.46 0.99 1i7nB1 LYS 270 HD2 0.07 0.02 -0.17 -0.04 1.69 1.58 1i7nB1 LYS 270 HD3 0.10 -0.03 -0.08 -0.04 1.68 1.64 1i7nB1 LYS 270 HE2 0.18 -0.06 -0.06 -0.04 2.99 3.00 1i7nB1 LYS 270 HE3 0.13 0.04 -0.07 -0.04 2.99 3.05 1i7nB1 ILE 271 H 0.04 0.67 0.27 -0.55 8.25 8.68 1i7nB1 ILE 271 HA 0.04 0.09 0.87 -0.75 4.18 4.43 1i7nB1 ILE 271 HB -0.02 -0.02 0.16 -0.04 1.89 1.96 1i7nB1 ILE 271 HG12 -0.02 -0.01 -0.10 -0.04 1.49 1.32 1i7nB1 ILE 271 HG13 0.01 0.03 -0.14 -0.04 1.21 1.07 1i7nB1 ILE 271 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.75 1i7nB1 ILE 271 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.69 1i7nB1 GLY 272 H -0.04 0.66 0.30 -0.55 8.43 8.80 1i7nB1 GLY 272 HA2 -0.56 -0.04 0.37 -0.51 4.01 3.26 1i7nB1 GLY 272 HA3 -0.26 -0.02 0.39 -0.51 4.01 3.61 1i7nB1 HIS 273 H -0.53 0.15 0.22 -0.55 8.41 7.71 1i7nB1 HIS 273 HA 0.07 0.20 1.07 -0.75 4.63 5.22 1i7nB1 HIS 273 HB2 0.02 0.05 0.10 -0.04 3.26 3.39 1i7nB1 HIS 273 HB3 0.13 -0.11 0.15 -0.04 3.20 3.33 1i7nB1 HIS 273 HD2 0.00 -0.17 0.03 -0.04 6.97 6.79 1i7nB1 HIS 273 HE1 -0.16 0.05 0.06 -0.04 7.75 7.67 1i7nB1 ALA 274 H -0.00 0.38 0.20 -0.55 8.40 8.42 1i7nB1 ALA 274 HA -0.40 -0.07 0.53 -0.75 4.34 3.64 1i7nB1 ALA 274 HB3 -0.12 0.09 0.00 -0.04 1.41 1.34 1i7nB1 HIS 275 H -0.46 0.12 0.18 -0.55 8.41 7.70 1i7nB1 HIS 275 HA 0.01 0.22 0.84 -0.75 4.63 4.95 1i7nB1 HIS 275 HB2 -0.26 0.06 0.02 -0.04 3.26 3.04 1i7nB1 HIS 275 HB3 -0.30 -0.00 0.15 -0.04 3.20 3.00 1i7nB1 HIS 275 HD2 -0.10 0.06 0.05 -0.04 6.97 6.93 1i7nB1 HIS 275 HE1 0.35 0.04 -0.12 -0.04 7.75 7.98 1i7nB1 SER 276 H 0.13 0.16 0.16 -0.55 8.46 8.36 1i7nB1 SER 276 HA 0.08 0.04 0.36 -0.75 4.49 4.22 1i7nB1 SER 276 HB2 0.06 0.16 0.07 -0.04 3.95 4.21 1i7nB1 SER 276 HB3 0.06 0.02 0.21 -0.04 3.93 4.18 1i7nB1 GLY 277 H 0.09 0.08 -0.11 -0.55 8.43 7.94 1i7nB1 GLY 277 HA2 0.06 0.08 0.26 -0.51 4.01 3.90 1i7nB1 GLY 277 HA3 0.02 0.07 0.43 -0.51 4.01 4.02 1i7nB1 MET 278 H 0.03 0.27 -0.69 -0.55 8.47 7.54 1i7nB1 MET 278 HA 0.01 0.04 0.46 -0.75 4.52 4.28 1i7nB1 MET 278 HB2 0.00 0.12 0.07 -0.04 2.15 2.31 1i7nB1 MET 278 HB3 -0.03 -0.11 -0.02 -0.04 2.03 1.82 1i7nB1 MET 278 HG2 -0.04 0.03 -0.18 -0.04 2.63 2.41 1i7nB1 MET 278 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 1i7nB1 MET 278 HE3 0.01 0.02 0.03 -0.04 2.10 2.12 1i7nB1 GLY 279 H 0.01 0.13 0.20 -0.55 8.43 8.23 1i7nB1 GLY 279 HA2 0.00 -0.02 0.33 -0.51 4.01 3.80 1i7nB1 GLY 279 HA3 -0.00 0.20 0.53 -0.51 4.01 4.23 1i7nB1 LYS 280 H 0.07 0.32 -0.13 -0.55 8.42 8.12 1i7nB1 LYS 280 HA 0.10 0.35 1.04 -0.75 4.32 5.06 1i7nB1 LYS 280 HB2 0.14 0.03 0.09 -0.04 1.87 2.08 1i7nB1 LYS 280 HB3 0.21 0.02 -0.01 -0.04 1.79 1.97 1i7nB1 LYS 280 HG2 0.12 0.00 -0.11 -0.04 1.46 1.44 1i7nB1 LYS 280 HG3 0.10 0.01 -0.33 -0.04 1.46 1.20 1i7nB1 LYS 280 HD2 0.14 -0.06 -0.09 -0.04 1.69 1.64 1i7nB1 LYS 280 HD3 0.11 -0.15 -0.05 -0.04 1.68 1.54 1i7nB1 LYS 280 HE2 0.17 0.39 0.08 -0.04 2.99 3.60 1i7nB1 LYS 280 HE3 0.15 -0.01 -0.02 -0.04 2.99 3.07 1i7nB1 VAL 281 H 0.08 0.67 0.38 -0.55 8.24 8.83 1i7nB1 VAL 281 HA 0.17 0.14 0.94 -0.75 4.13 4.62 1i7nB1 VAL 281 HB 0.01 -0.01 0.02 -0.04 2.12 2.10 1i7nB1 VAL 281 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1i7nB1 VAL 281 HG23 0.04 -0.00 -0.27 -0.04 0.95 0.68 1i7nB1 LYS 282 H -0.30 0.16 0.17 -0.55 8.42 7.90 1i7nB1 LYS 282 HA -0.49 0.27 0.96 -0.75 4.32 4.31 1i7nB1 LYS 282 HB2 -2.48 -0.00 0.05 -0.04 1.87 -0.60 1i7nB1 LYS 282 HB3 -1.45 -0.04 0.14 -0.04 1.79 0.41 1i7nB1 LYS 282 HG2 -0.70 -0.08 -0.32 -0.04 1.46 0.32 1i7nB1 LYS 282 HG3 -0.85 0.12 -0.02 -0.04 1.46 0.67 1i7nB1 LYS 282 HD2 -1.09 0.00 -0.09 -0.04 1.69 0.47 1i7nB1 LYS 282 HD3 -2.43 -0.00 -0.06 -0.04 1.68 -0.86 1i7nB1 LYS 282 HE2 -1.03 0.01 -0.04 -0.04 2.99 1.89 1i7nB1 LYS 282 HE3 -2.67 -0.01 -0.02 -0.04 2.99 0.26 1i7nB1 VAL 283 H -0.15 0.77 0.38 -0.55 8.24 8.69 1i7nB1 VAL 283 HA -0.12 0.13 0.95 -0.75 4.13 4.34 1i7nB1 VAL 283 HB 0.24 0.00 0.04 -0.04 2.12 2.37 1i7nB1 VAL 283 HG13 0.11 -0.04 -0.17 -0.04 0.97 0.83 1i7nB1 VAL 283 HG23 0.06 0.05 -0.27 -0.04 0.95 0.74 1i7nB1 GLU 284 H -0.17 0.12 0.17 -0.55 8.60 8.17 1i7nB1 GLU 284 HA -0.07 0.19 1.01 -0.75 4.29 4.66 1i7nB1 GLU 284 HB2 -0.13 -0.01 0.04 -0.04 2.09 1.94 1i7nB1 GLU 284 HB3 -0.09 0.05 0.11 -0.04 1.99 2.01 1i7nB1 GLU 284 HG2 -0.18 0.04 -0.26 -0.04 2.34 1.91 1i7nB1 GLU 284 HG3 -0.22 0.01 -0.18 -0.04 2.34 1.90 1i7nB1 ASN 285 H -0.47 0.13 0.11 -0.55 8.53 7.76 1i7nB1 ASN 285 HA -0.87 0.24 0.61 -0.75 4.76 3.99 1i7nB1 ASN 285 HB2 -0.28 -0.05 0.14 -0.04 2.88 2.66 1i7nB1 ASN 285 HB3 -0.21 0.23 -0.15 -0.04 2.79 2.61 1i7nB1 ASN 285 HD21 -0.05 0.05 -0.03 -0.04 7.03 6.96 1i7nB1 ASN 285 HD22 -0.10 0.12 -0.16 -0.04 7.74 7.56 1i7nB1 HIS 286 H -0.35 0.24 0.15 -0.55 8.41 7.91 1i7nB1 HIS 286 HA -0.07 0.14 0.37 -0.75 4.63 4.31 1i7nB1 HIS 286 HB2 -0.07 0.08 0.13 -0.04 3.26 3.37 1i7nB1 HIS 286 HB3 -0.40 -0.04 0.14 -0.04 3.20 2.86 1i7nB1 HIS 286 HD2 -0.15 -0.00 -0.02 -0.04 6.97 6.76 1i7nB1 HIS 286 HE1 0.09 0.08 -0.01 -0.04 7.75 7.86 1i7nB1 TYR 287 H -0.42 0.11 -0.04 -0.55 8.29 7.39 1i7nB1 TYR 287 HA -0.22 0.14 0.43 -0.75 4.56 4.16 1i7nB1 TYR 287 HB2 -0.10 -0.05 0.05 -0.04 3.06 2.91 1i7nB1 TYR 287 HB3 -0.10 0.07 -0.01 -0.04 2.98 2.91 1i7nB1 TYR 287 HD2 -0.10 0.01 0.02 -0.04 7.15 7.03 1i7nB1 TYR 287 HE2 -0.02 0.04 0.01 -0.04 6.85 6.83 1i7nB1 ASP 288 H -0.02 0.09 -0.20 -0.55 8.40 7.72 1i7nB1 ASP 288 HA -0.01 0.11 0.50 -0.75 4.63 4.47 1i7nB1 ASP 288 HB2 -0.08 -0.06 0.12 -0.04 2.71 2.64 1i7nB1 ASP 288 HB3 -0.05 0.07 0.07 -0.04 2.70 2.75 1i7nB1 PHE 289 H 0.06 0.29 -0.30 -0.55 8.34 7.84 1i7nB1 PHE 289 HA 0.01 0.03 0.41 -0.75 4.62 4.32 1i7nB1 PHE 289 HB2 0.14 -0.00 0.00 -0.04 3.15 3.25 1i7nB1 PHE 289 HB3 0.20 0.13 0.09 -0.04 3.06 3.43 1i7nB1 PHE 289 HD2 0.18 -0.02 -0.11 -0.04 7.28 7.30 1i7nB1 PHE 289 HE2 -0.02 0.15 -0.09 -0.04 7.38 7.38 1i7nB1 PHE 289 HZ -0.25 0.02 -0.09 -0.04 7.32 6.96 1i7nB1 GLN 290 H 0.04 0.62 -0.05 -0.55 8.47 8.54 1i7nB1 GLN 290 HA -0.06 0.07 0.39 -0.75 4.36 4.01 1i7nB1 GLN 290 HB2 -0.07 0.11 0.18 -0.04 2.15 2.32 1i7nB1 GLN 290 HB3 -0.05 -0.04 -0.01 -0.04 2.02 1.88 1i7nB1 GLN 290 HG2 -0.02 0.01 0.02 -0.04 2.40 2.37 1i7nB1 GLN 290 HG3 -0.24 0.14 0.06 -0.04 2.39 2.31 1i7nB1 GLN 290 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 1i7nB1 GLN 290 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1i7nB1 ASP 291 H -0.05 0.34 -0.27 -0.55 8.40 7.87 1i7nB1 ASP 291 HA -0.07 0.05 0.41 -0.75 4.63 4.27 1i7nB1 ASP 291 HB2 -0.05 0.09 0.16 -0.04 2.71 2.87 1i7nB1 ASP 291 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.57 1i7nB1 ILE 292 H -0.12 0.50 -0.16 -0.55 8.25 7.92 1i7nB1 ILE 292 HA -0.11 0.01 0.44 -0.75 4.18 3.77 1i7nB1 ILE 292 HB -0.24 0.11 0.16 -0.04 1.89 1.88 1i7nB1 ILE 292 HG12 -0.06 0.22 0.08 -0.04 1.49 1.69 1i7nB1 ILE 292 HG13 -0.04 -0.04 -0.06 -0.04 1.21 1.03 1i7nB1 ILE 292 HG23 -0.13 -0.01 -0.12 -0.04 0.93 0.62 1i7nB1 ILE 292 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.72 1i7nB1 ALA 293 H -0.32 0.70 -0.14 -0.55 8.40 8.09 1i7nB1 ALA 293 HA -0.26 -0.02 0.41 -0.75 4.34 3.72 1i7nB1 ALA 293 HB3 -0.24 0.06 0.07 -0.04 1.41 1.25 1i7nB1 SER 294 H -0.12 0.47 -0.32 -0.55 8.46 7.95 1i7nB1 SER 294 HA -0.14 -0.00 0.41 -0.75 4.49 4.01 1i7nB1 SER 294 HB2 -0.09 -0.06 0.09 -0.04 3.95 3.85 1i7nB1 SER 294 HB3 -0.08 0.07 0.12 -0.04 3.93 4.01 1i7nB1 VAL 295 H -0.11 0.41 -0.30 -0.55 8.24 7.69 1i7nB1 VAL 295 HA -0.09 0.06 0.61 -0.75 4.13 3.96 1i7nB1 VAL 295 HB -0.09 0.15 0.17 -0.04 2.12 2.32 1i7nB1 VAL 295 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.77 1i7nB1 VAL 295 HG23 -0.07 0.05 0.02 -0.04 0.95 0.91 1i7nB1 VAL 296 H -0.12 0.52 -0.09 -0.55 8.24 8.01 1i7nB1 VAL 296 HA -0.08 0.02 0.41 -0.75 4.13 3.73 1i7nB1 VAL 296 HB -0.08 0.14 0.13 -0.04 2.12 2.26 1i7nB1 VAL 296 HG13 -0.01 -0.04 -0.21 -0.04 0.97 0.66 1i7nB1 VAL 296 HG23 -0.10 0.03 -0.07 -0.04 0.95 0.76 1i7nB1 ALA 297 H -0.16 0.41 -0.35 -0.55 8.40 7.75 1i7nB1 ALA 297 HA -0.27 -0.06 0.46 -0.75 4.34 3.72 1i7nB1 ALA 297 HB3 -0.66 0.06 0.10 -0.04 1.41 0.86 1i7nB1 LEU 298 H -0.13 0.30 -0.35 -0.55 8.37 7.64 1i7nB1 LEU 298 HA -0.10 0.03 0.41 -0.75 4.35 3.94 1i7nB1 LEU 298 HB2 -0.08 0.13 0.12 -0.04 1.64 1.78 1i7nB1 LEU 298 HB3 -0.07 -0.06 0.04 -0.04 1.64 1.51 1i7nB1 LEU 298 HG -0.10 0.23 0.21 -0.04 1.64 1.95 1i7nB1 LEU 298 HD13 -0.06 -0.03 0.02 -0.04 0.93 0.82 1i7nB1 LEU 298 HD23 -0.09 -0.04 0.00 -0.04 0.89 0.72 1i7nB1 THR 299 H -0.08 0.33 -0.18 -0.55 8.28 7.80 1i7nB1 THR 299 HA -0.07 0.10 0.54 -0.75 4.39 4.21 1i7nB1 THR 299 HB -0.09 -0.05 0.12 -0.04 4.32 4.25 1i7nB1 THR 299 HG23 -0.07 0.09 0.03 -0.04 1.22 1.23 1i7nB1 GLN 300 H -0.06 0.27 -0.64 -0.55 8.47 7.49 1i7nB1 GLN 300 HA -0.00 0.02 0.33 -0.75 4.36 3.95 1i7nB1 GLN 300 HB2 -0.03 0.07 -0.16 -0.04 2.15 1.99 1i7nB1 GLN 300 HB3 -0.01 -0.08 0.25 -0.04 2.02 2.15 1i7nB1 GLN 300 HG2 -0.01 -0.02 0.10 -0.04 2.40 2.43 1i7nB1 GLN 300 HG3 -0.04 0.14 -0.05 -0.04 2.39 2.40 1i7nB1 GLN 300 HE21 -0.02 -0.07 0.02 -0.04 6.97 6.86 1i7nB1 GLN 300 HE22 -0.03 0.10 0.01 -0.04 7.69 7.72 1i7nB1 THR 301 H -0.06 0.11 -0.25 -0.55 8.28 7.53 1i7nB1 THR 301 HA -0.06 0.24 1.07 -0.75 4.39 4.88 1i7nB1 THR 301 HB -0.16 0.13 -0.02 -0.04 4.32 4.22 1i7nB1 THR 301 HG23 -0.17 0.05 -0.03 -0.04 1.22 1.03 1i7nB1 TYR 302 H -0.53 0.00 0.21 -0.55 8.29 7.43 1i7nB1 TYR 302 HA -0.04 0.23 0.55 -0.75 4.56 4.55 1i7nB1 TYR 302 HB2 -0.10 0.06 0.16 -0.04 3.06 3.14 1i7nB1 TYR 302 HB3 0.06 0.08 0.16 -0.04 2.98 3.24 1i7nB1 TYR 302 HD2 0.16 0.08 -0.16 -0.04 7.15 7.19 1i7nB1 TYR 302 HE2 0.10 0.10 -0.07 -0.04 6.85 6.94 1i7nB1 ALA 303 H 0.09 0.63 0.35 -0.55 8.40 8.93 1i7nB1 ALA 303 HA 0.21 0.24 0.85 -0.75 4.34 4.88 1i7nB1 ALA 303 HB3 0.07 -0.00 -0.10 -0.04 1.41 1.33 1i7nB1 THR 304 H 0.16 0.51 0.42 -0.55 8.28 8.81 1i7nB1 THR 304 HA 0.09 0.29 1.10 -0.75 4.39 5.12 1i7nB1 THR 304 HB -0.07 0.05 0.10 -0.04 4.32 4.36 1i7nB1 THR 304 HG23 0.10 -0.03 -0.09 -0.04 1.22 1.17 1i7nB1 ALA 305 H 0.03 0.48 0.37 -0.55 8.40 8.73 1i7nB1 ALA 305 HA 0.13 0.28 0.92 -0.75 4.34 4.92 1i7nB1 ALA 305 HB3 0.28 -0.01 -0.05 -0.04 1.41 1.59 1i7nB1 GLU 306 H 0.03 0.48 0.32 -0.55 8.60 8.88 1i7nB1 GLU 306 HA -0.05 0.19 0.85 -0.75 4.29 4.52 1i7nB1 GLU 306 HB2 -0.03 0.18 0.17 -0.04 2.09 2.37 1i7nB1 GLU 306 HB3 -0.06 -0.06 -0.01 -0.04 1.99 1.82 1i7nB1 GLU 306 HG2 0.01 0.02 0.10 -0.04 2.34 2.43 1i7nB1 GLU 306 HG3 -0.03 0.10 -0.18 -0.04 2.34 2.19 1i7nB1 PRO 307 HA -0.04 0.24 0.57 -0.51 4.44 4.69 1i7nB1 PRO 307 HB2 -0.16 0.01 -0.10 -0.04 2.28 1.99 1i7nB1 PRO 307 HB3 -0.10 0.06 0.07 -0.04 2.02 2.01 1i7nB1 PRO 307 HG2 -0.17 -0.03 0.09 -0.04 2.03 1.88 1i7nB1 PRO 307 HG3 -0.10 -0.01 0.09 -0.04 2.03 1.97 1i7nB1 PRO 307 HD2 -0.05 0.47 0.29 -0.04 3.68 4.34 1i7nB1 PRO 307 HD3 -0.07 0.07 0.10 -0.04 3.65 3.71 1i7nB1 PHE 308 H 0.09 0.61 0.15 -0.55 8.34 8.65 1i7nB1 PHE 308 HA -0.10 0.03 0.53 -0.75 4.62 4.32 1i7nB1 PHE 308 HB2 -0.13 -0.01 -0.29 -0.04 3.15 2.68 1i7nB1 PHE 308 HB3 -0.10 0.04 -0.07 -0.04 3.06 2.90 1i7nB1 PHE 308 HD2 -0.06 -0.02 -0.09 -0.04 7.28 7.07 1i7nB1 PHE 308 HE2 0.11 0.07 -0.08 -0.04 7.38 7.44 1i7nB1 PHE 308 HZ 0.20 0.00 -0.08 -0.04 7.32 7.39 1i7nB1 ILE 309 H -0.28 0.09 0.07 -0.55 8.25 7.57 1i7nB1 ILE 309 HA -0.40 0.12 0.43 -0.75 4.18 3.58 1i7nB1 ILE 309 HB -0.25 -0.13 0.02 -0.04 1.89 1.48 1i7nB1 ILE 309 HG12 -0.32 0.12 -0.02 -0.04 1.49 1.23 1i7nB1 ILE 309 HG13 -0.50 0.01 -0.06 -0.04 1.21 0.62 1i7nB1 ILE 309 HG23 -0.21 0.00 -0.32 -0.04 0.93 0.36 1i7nB1 ILE 309 HD13 -0.81 0.01 -0.20 -0.04 0.88 -0.16 1i7nB1 ASP 310 H -0.31 0.20 0.09 -0.55 8.40 7.84 1i7nB1 ASP 310 HA -0.36 0.11 0.50 -0.75 4.63 4.13 1i7nB1 ASP 310 HB2 -0.19 0.08 0.11 -0.04 2.71 2.67 1i7nB1 ASP 310 HB3 -0.13 -0.09 0.25 -0.04 2.70 2.68 1i7nB1 ALA 311 H -0.18 0.25 0.05 -0.55 8.40 7.99 1i7nB1 ALA 311 HA -0.05 -0.01 0.57 -0.75 4.34 4.09 1i7nB1 ALA 311 HB3 -0.01 -0.00 -0.10 -0.04 1.41 1.26 1i7nB1 LYS 312 H -0.02 0.66 0.40 -0.55 8.42 8.90 1i7nB1 LYS 312 HA -0.19 0.16 0.77 -0.75 4.32 4.30 1i7nB1 LYS 312 HB2 -0.10 -0.06 -0.21 -0.04 1.87 1.46 1i7nB1 LYS 312 HB3 -0.25 0.01 0.00 -0.04 1.79 1.51 1i7nB1 LYS 312 HG2 -0.95 -0.03 -0.05 -0.04 1.46 0.38 1i7nB1 LYS 312 HG3 -0.23 0.01 0.04 -0.04 1.46 1.24 1i7nB1 LYS 312 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1i7nB1 LYS 312 HD3 0.06 -0.01 -0.07 -0.04 1.68 1.62 1i7nB1 LYS 312 HE2 0.13 -0.01 -0.02 -0.04 2.99 3.05 1i7nB1 LYS 312 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.88 1i7nB1 TYR 313 H 0.10 0.37 0.33 -0.55 8.29 8.54 1i7nB1 TYR 313 HA 0.10 0.19 1.09 -0.75 4.56 5.20 1i7nB1 TYR 313 HB2 0.15 -0.08 -0.07 -0.04 3.06 3.02 1i7nB1 TYR 313 HB3 0.10 0.09 0.11 -0.04 2.98 3.23 1i7nB1 TYR 313 HD2 0.05 -0.02 -0.17 -0.04 7.15 6.98 1i7nB1 TYR 313 HE2 0.01 0.01 -0.08 -0.04 6.85 6.76 1i7nB1 ASP 314 H 0.25 0.62 0.26 -0.55 8.40 8.98 1i7nB1 ASP 314 HA 0.24 0.15 0.90 -0.75 4.63 5.16 1i7nB1 ASP 314 HB2 0.16 -0.03 0.00 -0.04 2.71 2.80 1i7nB1 ASP 314 HB3 0.18 0.06 -0.01 -0.04 2.70 2.89 1i7nB1 ILE 315 H 0.20 0.76 0.37 -0.55 8.25 9.03 1i7nB1 ILE 315 HA 0.08 0.35 1.08 -0.75 4.18 4.94 1i7nB1 ILE 315 HB 0.18 -0.06 -0.07 -0.04 1.89 1.90 1i7nB1 ILE 315 HG12 0.05 0.04 -0.11 -0.04 1.49 1.42 1i7nB1 ILE 315 HG13 0.19 -0.07 -0.73 -0.04 1.21 0.56 1i7nB1 ILE 315 HG23 -0.26 0.00 -0.19 -0.04 0.93 0.44 1i7nB1 ILE 315 HD13 0.29 -0.01 -0.24 -0.04 0.88 0.87 1i7nB1 ARG 316 H 0.07 0.61 0.33 -0.55 8.46 8.91 1i7nB1 ARG 316 HA 0.06 0.35 0.98 -0.75 4.34 4.97 1i7nB1 ARG 316 HB2 0.07 -0.04 -0.13 -0.04 1.90 1.76 1i7nB1 ARG 316 HB3 0.13 -0.09 0.00 -0.04 1.80 1.80 1i7nB1 ARG 316 HG2 0.07 0.03 -0.19 -0.04 1.67 1.55 1i7nB1 ARG 316 HG3 0.04 0.05 -0.06 -0.04 1.67 1.65 1i7nB1 ARG 316 HD2 0.03 -0.00 -0.15 -0.04 3.22 3.06 1i7nB1 ARG 316 HD3 0.00 -0.05 -0.14 -0.04 3.22 2.99 1i7nB1 VAL 317 H 0.08 0.61 0.32 -0.55 8.24 8.70 1i7nB1 VAL 317 HA 0.04 0.21 1.11 -0.75 4.13 4.74 1i7nB1 VAL 317 HB 0.16 -0.06 0.19 -0.04 2.12 2.37 1i7nB1 VAL 317 HG13 0.12 0.06 -0.13 -0.04 0.97 0.98 1i7nB1 VAL 317 HG23 -0.21 -0.02 -0.11 -0.04 0.95 0.57 1i7nB1 GLN 318 H 0.14 0.73 0.38 -0.55 8.47 9.17 1i7nB1 GLN 318 HA 0.09 0.29 1.34 -0.75 4.36 5.33 1i7nB1 GLN 318 HB2 0.07 0.09 0.00 -0.04 2.15 2.27 1i7nB1 GLN 318 HB3 0.11 -0.06 -0.11 -0.04 2.02 1.92 1i7nB1 GLN 318 HG2 0.31 0.03 -0.02 -0.04 2.40 2.68 1i7nB1 GLN 318 HG3 0.13 -0.04 -0.15 -0.04 2.39 2.29 1i7nB1 GLN 318 HE21 0.12 -0.04 -0.14 -0.04 6.97 6.87 1i7nB1 GLN 318 HE22 0.11 0.02 -0.20 -0.04 7.69 7.57 1i7nB1 LYS 319 H 0.02 0.73 0.36 -0.55 8.42 8.96 1i7nB1 LYS 319 HA -0.28 0.32 0.95 -0.75 4.32 4.56 1i7nB1 LYS 319 HB2 -0.08 -0.07 -0.21 -0.04 1.87 1.47 1i7nB1 LYS 319 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.72 1i7nB1 LYS 319 HG2 -0.19 0.04 -0.32 -0.04 1.46 0.95 1i7nB1 LYS 319 HG3 -0.69 0.02 -0.17 -0.04 1.46 0.58 1i7nB1 LYS 319 HD2 0.06 -0.09 -0.18 -0.04 1.69 1.44 1i7nB1 LYS 319 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.52 1i7nB1 LYS 319 HE2 -0.08 0.02 -0.03 -0.04 2.99 2.85 1i7nB1 LYS 319 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.88 1i7nB1 ILE 320 H -0.17 0.69 0.11 -0.55 8.25 8.33 1i7nB1 ILE 320 HA -0.03 0.16 0.95 -0.75 4.18 4.50 1i7nB1 ILE 320 HB -0.02 -0.05 0.12 -0.04 1.89 1.90 1i7nB1 ILE 320 HG12 0.02 0.05 -0.05 -0.04 1.49 1.46 1i7nB1 ILE 320 HG13 0.01 -0.06 -0.41 -0.04 1.21 0.71 1i7nB1 ILE 320 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 1i7nB1 ILE 320 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 1i7nB1 GLY 321 H -0.04 0.73 0.22 -0.55 8.43 8.80 1i7nB1 GLY 321 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 1i7nB1 GLY 321 HA3 -0.02 -0.03 0.51 -0.51 4.01 3.96 1i7nB1 ASN 322 H -0.03 0.10 0.23 -0.55 8.53 8.28 1i7nB1 ASN 322 HA -0.09 0.28 0.97 -0.75 4.76 5.16 1i7nB1 ASN 322 HB2 0.02 -0.03 0.09 -0.04 2.88 2.91 1i7nB1 ASN 322 HB3 0.04 -0.01 0.09 -0.04 2.79 2.86 1i7nB1 ASN 322 HD21 0.13 -0.01 0.03 -0.04 7.03 7.14 1i7nB1 ASN 322 HD22 0.13 -0.03 0.11 -0.04 7.74 7.91 1i7nB1 ASN 323 H -0.13 0.61 -0.10 -0.55 8.53 8.37 1i7nB1 ASN 323 HA 0.04 0.12 0.84 -0.75 4.76 5.00 1i7nB1 ASN 323 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.87 1i7nB1 ASN 323 HB3 -0.04 0.06 0.16 -0.04 2.79 2.92 1i7nB1 ASN 323 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1i7nB1 ASN 323 HD22 0.02 0.00 0.03 -0.04 7.74 7.76 1i7nB1 TYR 324 H 0.20 0.18 0.20 -0.55 8.29 8.32 1i7nB1 TYR 324 HA 0.02 0.42 1.09 -0.75 4.56 5.34 1i7nB1 TYR 324 HB2 -0.01 -0.07 0.05 -0.04 3.06 2.99 1i7nB1 TYR 324 HB3 0.00 -0.02 0.00 -0.04 2.98 2.92 1i7nB1 TYR 324 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.03 1i7nB1 TYR 324 HE2 0.03 0.04 -0.12 -0.04 6.85 6.76 1i7nB1 LYS 325 H 0.10 0.58 0.31 -0.55 8.42 8.86 1i7nB1 LYS 325 HA -0.11 0.14 0.68 -0.75 4.32 4.28 1i7nB1 LYS 325 HB2 0.12 -0.05 -0.05 -0.04 1.87 1.85 1i7nB1 LYS 325 HB3 -0.48 -0.01 -0.02 -0.04 1.79 1.24 1i7nB1 LYS 325 HG2 -0.07 0.20 -0.10 -0.04 1.46 1.45 1i7nB1 LYS 325 HG3 0.02 -0.02 -0.41 -0.04 1.46 1.01 1i7nB1 LYS 325 HD2 0.17 -0.05 -0.12 -0.04 1.69 1.65 1i7nB1 LYS 325 HD3 -0.24 -0.00 -0.05 -0.04 1.68 1.35 1i7nB1 LYS 325 HE2 0.06 -0.01 -0.14 -0.04 2.99 2.86 1i7nB1 LYS 325 HE3 -0.05 -0.04 -0.08 -0.04 2.99 2.77 1i7nB1 ALA 326 H -0.29 0.33 0.19 -0.55 8.40 8.08 1i7nB1 ALA 326 HA -0.05 0.34 1.11 -0.75 4.34 4.97 1i7nB1 ALA 326 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.26 1i7nB1 TYR 327 H 0.13 0.68 0.35 -0.55 8.29 8.91 1i7nB1 TYR 327 HA -0.01 0.26 0.83 -0.75 4.56 4.88 1i7nB1 TYR 327 HB2 0.01 -0.03 -0.06 -0.04 3.06 2.93 1i7nB1 TYR 327 HB3 0.01 -0.05 -0.30 -0.04 2.98 2.60 1i7nB1 TYR 327 HD2 0.01 0.06 -0.36 -0.04 7.15 6.82 1i7nB1 TYR 327 HE2 -0.01 -0.01 -0.18 -0.04 6.85 6.61 1i7nB1 MET 328 H 0.09 0.67 0.31 -0.55 8.47 8.99 1i7nB1 MET 328 HA 0.09 0.39 1.00 -0.75 4.52 5.24 1i7nB1 MET 328 HB2 -0.02 -0.00 -0.05 -0.04 2.15 2.04 1i7nB1 MET 328 HB3 -0.04 -0.00 0.00 -0.04 2.03 1.95 1i7nB1 MET 328 HG2 -0.09 -0.02 -0.26 -0.04 2.63 2.23 1i7nB1 MET 328 HG3 -0.07 0.02 0.04 -0.04 2.56 2.50 1i7nB1 MET 328 HE3 -0.19 0.00 -0.09 -0.04 2.10 1.78 1i7nB1 ARG 329 H 0.15 0.46 0.34 -0.55 8.46 8.86 1i7nB1 ARG 329 HA 0.11 0.09 0.51 -0.75 4.34 4.29 1i7nB1 ARG 329 HB2 0.10 0.01 0.05 -0.04 1.90 2.01 1i7nB1 ARG 329 HB3 0.10 0.02 -0.17 -0.04 1.80 1.70 1i7nB1 ARG 329 HG2 0.12 -0.10 -0.17 -0.04 1.67 1.48 1i7nB1 ARG 329 HG3 0.13 0.17 -0.50 -0.04 1.67 1.44 1i7nB1 ARG 329 HD2 0.08 0.04 -0.09 -0.04 3.22 3.20 1i7nB1 ARG 329 HD3 0.07 0.03 -0.36 -0.04 3.22 2.92 1i7nB1 THR 330 H 0.15 0.12 0.16 -0.55 8.28 8.16 1i7nB1 THR 330 HA 0.26 0.20 0.58 -0.75 4.39 4.68 1i7nB1 THR 330 HB 0.10 -0.07 0.13 -0.04 4.32 4.44 1i7nB1 THR 330 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 1i7nB1 SER 331 H 0.05 0.72 0.17 -0.55 8.46 8.86 1i7nB1 SER 331 HA 0.10 0.09 0.71 -0.75 4.49 4.64 1i7nB1 SER 331 HB2 0.12 -0.11 -0.47 -0.04 3.95 3.45 1i7nB1 SER 331 HB3 0.04 0.11 -0.46 -0.04 3.93 3.58 1i7nB1 ILE 332 H 0.07 0.07 0.18 -0.55 8.25 8.02 1i7nB1 ILE 332 HA 0.06 0.33 1.03 -0.75 4.18 4.85 1i7nB1 ILE 332 HB 0.04 -0.10 0.16 -0.04 1.89 1.95 1i7nB1 ILE 332 HG12 0.04 0.06 -0.05 -0.04 1.49 1.50 1i7nB1 ILE 332 HG13 0.05 -0.02 -0.21 -0.04 1.21 0.99 1i7nB1 ILE 332 HG23 0.05 0.02 -0.04 -0.04 0.93 0.92 1i7nB1 ILE 332 HD13 0.03 -0.00 0.05 -0.04 0.88 0.91 1i7nB1 SER 333 H 0.08 0.06 0.12 -0.55 8.46 8.17 1i7nB1 SER 333 HA 0.31 0.32 0.99 -0.75 4.49 5.35 1i7nB1 SER 333 HB2 -0.03 0.20 -0.08 -0.04 3.95 3.99 1i7nB1 SER 333 HB3 0.11 -0.08 0.11 -0.04 3.93 4.03 1i7nB1 GLY 334 H 0.11 0.02 -0.23 -0.55 8.43 7.78 1i7nB1 GLY 334 HA2 0.06 0.01 0.24 -0.51 4.01 3.80 1i7nB1 GLY 334 HA3 0.02 0.13 0.34 -0.51 4.01 4.00 1i7nB1 ASN 335 H -0.03 0.13 0.17 -0.55 8.53 8.25 1i7nB1 ASN 335 HA -0.48 0.15 0.53 -0.75 4.76 4.21 1i7nB1 ASN 335 HB2 -1.01 0.07 0.10 -0.04 2.88 1.99 1i7nB1 ASN 335 HB3 -0.82 -0.04 0.02 -0.04 2.79 1.91 1i7nB1 ASN 335 HD21 -0.06 0.43 0.02 -0.04 7.03 7.38 1i7nB1 ASN 335 HD22 -0.18 -0.00 -0.03 -0.04 7.74 7.49 1i7nB1 TRP 336 H 0.42 0.34 -0.22 -0.55 7.97 7.96 1i7nB1 TRP 336 HA -0.01 0.08 0.52 -0.75 4.62 4.45 1i7nB1 TRP 336 HB2 -0.15 -0.06 0.03 -0.04 3.23 3.00 1i7nB1 TRP 336 HB3 0.10 0.20 0.15 -0.04 3.23 3.64 1i7nB1 TRP 336 HD1 -0.06 0.03 -0.16 -0.04 7.22 6.99 1i7nB1 TRP 336 HE1 -0.07 0.04 -0.05 -0.04 10.20 10.08 1i7nB1 TRP 336 HE3 -0.13 0.05 -0.01 -0.04 7.59 7.46 1i7nB1 TRP 336 HZ2 -0.08 0.00 0.01 -0.04 7.44 7.34 1i7nB1 TRP 336 HZ3 -0.06 0.01 -0.03 -0.04 7.13 7.01 1i7nB1 TRP 336 HH2 -0.07 -0.00 -0.02 -0.04 7.19 7.06 1i7nB1 LYS 337 H 0.09 0.32 -0.08 -0.55 8.42 8.20 1i7nB1 LYS 337 HA -0.05 0.12 0.33 -0.75 4.32 3.97 1i7nB1 LYS 337 HB2 -0.29 -0.02 0.01 -0.04 1.87 1.52 1i7nB1 LYS 337 HB3 -0.58 0.17 -0.22 -0.04 1.79 1.12 1i7nB1 LYS 337 HG2 -0.99 -0.05 -0.20 -0.04 1.46 0.18 1i7nB1 LYS 337 HG3 -0.42 -0.10 -0.54 -0.04 1.46 0.35 1i7nB1 LYS 337 HD2 -0.57 0.02 -0.15 -0.04 1.69 0.95 1i7nB1 LYS 337 HD3 -1.46 0.06 -0.14 -0.04 1.68 0.10 1i7nB1 LYS 337 HE2 -2.00 0.01 -0.10 -0.04 2.99 0.86 1i7nB1 LYS 337 HE3 -0.57 -0.07 -0.15 -0.04 2.99 2.17 1i7nB1 THR 338 H -0.08 0.30 0.06 -0.55 8.28 8.02 1i7nB1 THR 338 HA 0.01 0.08 0.66 -0.75 4.39 4.38 1i7nB1 THR 338 HB 0.00 -0.01 0.08 -0.04 4.32 4.36 1i7nB1 THR 338 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 1i7nB1 ASN 339 H -0.04 0.12 0.01 -0.55 8.53 8.08 1i7nB1 ASN 339 HA -0.11 0.18 0.88 -0.75 4.76 4.96 1i7nB1 ASN 339 HB2 -0.17 -0.01 -0.10 -0.04 2.88 2.56 1i7nB1 ASN 339 HB3 -0.06 0.00 0.07 -0.04 2.79 2.76 1i7nB1 ASN 339 HD21 -0.05 0.02 -0.06 -0.04 7.03 6.90 1i7nB1 ASN 339 HD22 -0.04 -0.00 -0.07 -0.04 7.74 7.59 1i7nB1 THR 340 H -0.05 0.17 0.09 -0.55 8.28 7.94 1i7nB1 THR 340 HA -0.02 -0.00 0.35 -0.75 4.39 3.97 1i7nB1 THR 340 HB -0.01 0.05 -0.07 -0.04 4.32 4.24 1i7nB1 THR 340 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.05 1i7nB1 GLY 341 H -0.00 0.07 -0.06 -0.55 8.43 7.89 1i7nB1 GLY 341 HA2 0.01 -0.01 0.12 -0.51 4.01 3.62 1i7nB1 GLY 341 HA3 0.00 -0.00 0.27 -0.51 4.01 3.78 1i7nB1 SER 342 H 0.01 0.25 0.25 -0.55 8.46 8.43 1i7nB1 SER 342 HA 0.01 0.03 0.48 -0.75 4.49 4.26 1i7nB1 SER 342 HB2 0.01 0.15 0.24 -0.04 3.95 4.31 1i7nB1 SER 342 HB3 0.03 -0.16 0.22 -0.04 3.93 3.97 1i7nB1 ALA 343 H 0.04 0.09 0.05 -0.55 8.40 8.03 1i7nB1 ALA 343 HA 0.04 0.20 0.98 -0.75 4.34 4.80 1i7nB1 ALA 343 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 1i7nB1 MET 344 H 0.04 0.14 0.13 -0.55 8.47 8.23 1i7nB1 MET 344 HA 0.02 0.05 0.48 -0.75 4.52 4.33 1i7nB1 MET 344 HB2 0.04 0.02 -0.05 -0.04 2.15 2.11 1i7nB1 MET 344 HB3 0.02 -0.06 0.08 -0.04 2.03 2.03 1i7nB1 MET 344 HG2 0.02 0.05 -0.03 -0.04 2.63 2.62 1i7nB1 MET 344 HG3 0.03 0.01 0.08 -0.04 2.56 2.63 1i7nB1 MET 344 HE3 0.03 -0.01 0.01 -0.04 2.10 2.10 1i7nB1 LEU 345 H 0.02 0.04 0.11 -0.55 8.37 7.99 1i7nB1 LEU 345 HA 0.09 0.16 0.36 -0.75 4.35 4.21 1i7nB1 LEU 345 HB2 -0.02 -0.03 0.06 -0.04 1.64 1.60 1i7nB1 LEU 345 HB3 -0.08 -0.06 -0.08 -0.04 1.64 1.38 1i7nB1 LEU 345 HG 0.11 -0.04 -0.25 -0.04 1.64 1.42 1i7nB1 LEU 345 HD13 0.10 0.05 -0.38 -0.04 0.93 0.66 1i7nB1 LEU 345 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 1i7nB1 GLU 346 H 0.12 0.58 0.30 -0.55 8.60 9.05 1i7nB1 GLU 346 HA 0.18 0.07 1.00 -0.75 4.29 4.78 1i7nB1 GLU 346 HB2 0.06 0.06 0.18 -0.04 2.09 2.35 1i7nB1 GLU 346 HB3 0.06 0.05 0.05 -0.04 1.99 2.11 1i7nB1 GLU 346 HG2 0.07 -0.05 -0.09 -0.04 2.34 2.24 1i7nB1 GLU 346 HG3 0.07 0.16 -0.13 -0.04 2.34 2.40 1i7nB1 GLN 347 H 0.14 0.06 0.16 -0.55 8.47 8.28 1i7nB1 GLN 347 HA -0.40 0.16 0.57 -0.75 4.36 3.94 1i7nB1 GLN 347 HB2 -0.22 -0.09 0.12 -0.04 2.15 1.92 1i7nB1 GLN 347 HB3 -0.10 -0.03 0.11 -0.04 2.02 1.96 1i7nB1 GLN 347 HG2 -0.24 0.13 -0.05 -0.04 2.40 2.20 1i7nB1 GLN 347 HG3 -0.61 0.02 0.14 -0.04 2.39 1.90 1i7nB1 GLN 347 HE21 -0.19 0.00 0.03 -0.04 6.97 6.77 1i7nB1 GLN 347 HE22 -0.19 0.06 0.05 -0.04 7.69 7.57 1i7nB1 ILE 348 H -0.20 0.78 0.42 -0.55 8.25 8.70 1i7nB1 ILE 348 HA -0.06 0.16 0.85 -0.75 4.18 4.37 1i7nB1 ILE 348 HB -0.04 -0.11 0.13 -0.04 1.89 1.83 1i7nB1 ILE 348 HG12 -0.05 -0.04 -0.33 -0.04 1.49 1.03 1i7nB1 ILE 348 HG13 0.01 0.19 -0.34 -0.04 1.21 1.03 1i7nB1 ILE 348 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.76 1i7nB1 ILE 348 HD13 0.08 -0.03 -0.14 -0.04 0.88 0.75 1i7nB1 ALA 349 H -0.05 0.09 0.11 -0.55 8.40 8.00 1i7nB1 ALA 349 HA -0.06 0.07 0.45 -0.75 4.34 4.04 1i7nB1 ALA 349 HB3 -0.07 0.02 0.06 -0.04 1.41 1.39 1i7nB1 MET 350 H -0.06 0.14 0.20 -0.55 8.47 8.20 1i7nB1 MET 350 HA 0.02 0.05 0.60 -0.75 4.52 4.44 1i7nB1 MET 350 HB2 -0.05 0.00 0.14 -0.04 2.15 2.19 1i7nB1 MET 350 HB3 -0.08 0.05 -0.08 -0.04 2.03 1.88 1i7nB1 MET 350 HG2 -0.03 -0.02 -0.08 -0.04 2.63 2.45 1i7nB1 MET 350 HG3 0.02 0.08 -0.14 -0.04 2.56 2.47 1i7nB1 MET 350 HE3 -0.04 -0.04 -0.09 -0.04 2.10 1.89 1i7nB1 SER 351 H -0.10 0.10 0.15 -0.55 8.46 8.06 1i7nB1 SER 351 HA -0.19 0.29 0.87 -0.75 4.49 4.71 1i7nB1 SER 351 HB2 -0.35 -0.02 0.15 -0.04 3.95 3.68 1i7nB1 SER 351 HB3 -0.42 0.16 -0.06 -0.04 3.93 3.57 1i7nB1 ASP 352 H -0.18 0.23 0.15 -0.55 8.40 8.05 1i7nB1 ASP 352 HA -0.15 0.16 0.51 -0.75 4.63 4.39 1i7nB1 ASP 352 HB2 -0.12 -0.01 0.14 -0.04 2.71 2.68 1i7nB1 ASP 352 HB3 -0.10 0.08 0.00 -0.04 2.70 2.64 1i7nB1 ARG 353 H -0.30 0.03 -0.10 -0.55 8.46 7.54 1i7nB1 ARG 353 HA -0.19 0.18 0.42 -0.75 4.34 4.00 1i7nB1 ARG 353 HB2 -0.24 0.05 0.09 -0.04 1.90 1.75 1i7nB1 ARG 353 HB3 -0.59 -0.13 0.08 -0.04 1.80 1.12 1i7nB1 ARG 353 HG2 -0.77 -0.03 -0.26 -0.04 1.67 0.58 1i7nB1 ARG 353 HG3 -0.07 0.15 0.01 -0.04 1.67 1.72 1i7nB1 ARG 353 HD2 -0.08 0.02 0.00 -0.04 3.22 3.12 1i7nB1 ARG 353 HD3 -0.30 -0.07 -0.03 -0.04 3.22 2.78 1i7nB1 TYR 354 H -0.60 -0.00 -0.20 -0.55 8.29 6.94 1i7nB1 TYR 354 HA -1.32 0.12 0.37 -0.75 4.56 2.97 1i7nB1 TYR 354 HB2 -0.30 -0.09 0.08 -0.04 3.06 2.71 1i7nB1 TYR 354 HB3 -0.25 0.04 -0.05 -0.04 2.98 2.68 1i7nB1 TYR 354 HD2 -1.08 0.03 -0.05 -0.04 7.15 6.02 1i7nB1 TYR 354 HE2 -0.25 0.05 -0.10 -0.04 6.85 6.52 1i7nB1 LYS 355 H -0.15 0.32 -0.37 -0.55 8.42 7.66 1i7nB1 LYS 355 HA -0.03 0.04 0.35 -0.75 4.32 3.93 1i7nB1 LYS 355 HB2 -0.22 0.05 0.07 -0.04 1.87 1.72 1i7nB1 LYS 355 HB3 -0.15 0.09 0.08 -0.04 1.79 1.76 1i7nB1 LYS 355 HG2 -0.22 -0.01 -0.18 -0.04 1.46 1.01 1i7nB1 LYS 355 HG3 -0.83 -0.01 -0.03 -0.04 1.46 0.56 1i7nB1 LYS 355 HD2 -0.26 -0.03 -0.06 -0.04 1.69 1.31 1i7nB1 LYS 355 HD3 -0.20 0.01 -0.07 -0.04 1.68 1.38 1i7nB1 LYS 355 HE2 -0.75 -0.02 -0.05 -0.04 2.99 2.13 1i7nB1 LYS 355 HE3 -0.27 -0.00 -0.04 -0.04 2.99 2.64 1i7nB1 LEU 356 H -0.06 0.43 -0.24 -0.55 8.37 7.96 1i7nB1 LEU 356 HA 0.08 0.01 0.36 -0.75 4.35 4.06 1i7nB1 LEU 356 HB2 0.04 0.00 0.11 -0.04 1.64 1.76 1i7nB1 LEU 356 HB3 0.13 0.19 0.15 -0.04 1.64 2.08 1i7nB1 LEU 356 HG 0.28 0.03 -0.26 -0.04 1.64 1.65 1i7nB1 LEU 356 HD13 0.07 -0.03 0.02 -0.04 0.93 0.95 1i7nB1 LEU 356 HD23 0.11 0.01 -0.03 -0.04 0.89 0.94 1i7nB1 TRP 357 H 0.26 0.34 -0.23 -0.55 7.97 7.79 1i7nB1 TRP 357 HA 0.40 0.05 0.32 -0.75 4.62 4.64 1i7nB1 TRP 357 HB2 0.13 0.13 0.13 -0.04 3.23 3.58 1i7nB1 TRP 357 HB3 0.10 -0.07 -0.05 -0.04 3.23 3.16 1i7nB1 TRP 357 HD1 0.22 -0.01 0.05 -0.04 7.22 7.43 1i7nB1 TRP 357 HE1 0.07 0.23 0.01 -0.04 10.20 10.47 1i7nB1 TRP 357 HE3 -0.02 -0.00 -0.10 -0.04 7.59 7.42 1i7nB1 TRP 357 HZ2 0.09 0.04 -0.10 -0.04 7.44 7.44 1i7nB1 TRP 357 HZ3 -0.09 -0.05 -0.18 -0.04 7.13 6.77 1i7nB1 TRP 357 HH2 0.20 -0.05 -0.14 -0.04 7.19 7.15 1i7nB1 VAL 358 H 0.33 0.42 -0.18 -0.55 8.24 8.25 1i7nB1 VAL 358 HA 0.24 0.02 0.37 -0.75 4.13 4.01 1i7nB1 VAL 358 HB 0.24 -0.04 -0.03 -0.04 2.12 2.25 1i7nB1 VAL 358 HG13 0.35 0.04 -0.16 -0.04 0.97 1.16 1i7nB1 VAL 358 HG23 0.15 -0.03 -0.20 -0.04 0.95 0.83 1i7nB1 ASP 359 H 0.21 0.63 -0.14 -0.55 8.40 8.55 1i7nB1 ASP 359 HA 0.18 0.05 0.36 -0.75 4.63 4.46 1i7nB1 ASP 359 HB2 0.10 0.05 0.12 -0.04 2.71 2.94 1i7nB1 ASP 359 HB3 0.09 -0.03 -0.10 -0.04 2.70 2.62 1i7nB1 ALA 360 H 0.14 0.68 -0.15 -0.55 8.40 8.52 1i7nB1 ALA 360 HA -0.01 0.01 0.36 -0.75 4.34 3.95 1i7nB1 ALA 360 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1i7nB1 CYS 361 H 0.14 0.50 -0.17 -0.55 8.50 8.43 1i7nB1 CYS 361 HA -0.02 0.01 0.36 -0.75 4.58 4.18 1i7nB1 CYS 361 HB2 0.15 0.07 0.03 -0.04 2.97 3.18 1i7nB1 CYS 361 HB3 0.11 -0.08 -0.04 -0.04 2.97 2.93 1i7nB1 SER 362 H 0.09 0.55 -0.34 -0.55 8.46 8.21 1i7nB1 SER 362 HA 0.07 -0.04 0.35 -0.75 4.49 4.13 1i7nB1 SER 362 HB2 0.05 0.08 0.13 -0.04 3.95 4.16 1i7nB1 SER 362 HB3 0.08 0.05 0.07 -0.04 3.93 4.09 1i7nB1 GLU 363 H 0.00 0.40 -0.62 -0.55 8.60 7.84 1i7nB1 GLU 363 HA 0.01 0.07 0.58 -0.75 4.29 4.19 1i7nB1 GLU 363 HB2 -0.04 0.19 0.06 -0.04 2.09 2.26 1i7nB1 GLU 363 HB3 -0.03 -0.11 0.04 -0.04 1.99 1.85 1i7nB1 GLU 363 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.22 1i7nB1 GLU 363 HG3 0.02 0.20 -0.04 -0.04 2.34 2.48 1i7nB1 MET 364 H -0.06 0.44 -0.24 -0.55 8.47 8.06 1i7nB1 MET 364 HA -0.20 0.05 0.40 -0.75 4.52 4.02 1i7nB1 MET 364 HB2 -0.80 -0.09 0.09 -0.04 2.15 1.31 1i7nB1 MET 364 HB3 -0.30 0.07 0.08 -0.04 2.03 1.84 1i7nB1 MET 364 HG2 -0.02 0.29 0.03 -0.04 2.63 2.89 1i7nB1 MET 364 HG3 -0.18 -0.06 -0.32 -0.04 2.56 1.96 1i7nB1 MET 364 HE3 -0.10 0.02 -0.03 -0.04 2.10 1.95 1i7nB1 PHE 365 H -0.28 0.14 0.14 -0.55 8.34 7.78 1i7nB1 PHE 365 HA 0.08 0.03 0.29 -0.75 4.62 4.26 1i7nB1 PHE 365 HB2 0.18 0.11 -0.13 -0.04 3.15 3.27 1i7nB1 PHE 365 HB3 0.17 -0.02 0.03 -0.04 3.06 3.20 1i7nB1 PHE 365 HD2 0.26 0.01 -0.07 -0.04 7.28 7.44 1i7nB1 PHE 365 HE2 -0.26 -0.00 -0.08 -0.04 7.38 7.00 1i7nB1 PHE 365 HZ -0.31 0.06 -0.15 -0.04 7.32 6.89 1i7nB1 GLY 366 H 0.09 0.15 -0.23 -0.55 8.43 7.89 1i7nB1 GLY 366 HA2 0.07 -0.01 0.28 -0.51 4.01 3.83 1i7nB1 GLY 366 HA3 0.10 0.05 0.49 -0.51 4.01 4.15 1i7nB1 GLY 367 H 0.10 0.48 -0.74 -0.55 8.43 7.73 1i7nB1 GLY 367 HA2 0.05 0.22 0.36 -0.51 4.01 4.14 1i7nB1 GLY 367 HA3 0.05 0.11 0.79 -0.51 4.01 4.46 1i7nB1 LEU 368 H 0.06 0.76 0.24 -0.55 8.37 8.88 1i7nB1 LEU 368 HA 0.05 -0.04 0.85 -0.75 4.35 4.46 1i7nB1 LEU 368 HB2 0.05 0.02 0.06 -0.04 1.64 1.73 1i7nB1 LEU 368 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1i7nB1 LEU 368 HG 0.13 0.14 -0.10 -0.04 1.64 1.77 1i7nB1 LEU 368 HD13 0.19 -0.02 -0.12 -0.04 0.93 0.94 1i7nB1 LEU 368 HD23 0.23 -0.01 -0.19 -0.04 0.89 0.87 1i7nB1 ASP 369 H 0.02 0.04 0.19 -0.55 8.40 8.10 1i7nB1 ASP 369 HA 0.01 0.17 0.55 -0.75 4.63 4.61 1i7nB1 ASP 369 HB2 0.02 -0.10 0.17 -0.04 2.71 2.76 1i7nB1 ASP 369 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1i7nB1 ILE 370 H -0.01 0.03 0.01 -0.55 8.25 7.73 1i7nB1 ILE 370 HA -0.01 0.36 1.04 -0.75 4.18 4.82 1i7nB1 ILE 370 HB -0.02 -0.15 0.08 -0.04 1.89 1.75 1i7nB1 ILE 370 HG12 0.01 0.04 -0.01 -0.04 1.49 1.49 1i7nB1 ILE 370 HG13 0.00 -0.13 -0.27 -0.04 1.21 0.77 1i7nB1 ILE 370 HG23 0.00 0.04 -0.19 -0.04 0.93 0.75 1i7nB1 ILE 370 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 1i7nB1 CYS 371 H 0.00 0.65 0.31 -0.55 8.50 8.91 1i7nB1 CYS 371 HA -0.00 0.15 0.41 -0.75 4.58 4.38 1i7nB1 CYS 371 HB2 0.07 0.08 0.19 -0.04 2.97 3.26 1i7nB1 CYS 371 HB3 0.01 -0.00 -0.15 -0.04 2.97 2.79 1i7nB1 ALA 372 H 0.08 0.55 0.37 -0.55 8.40 8.85 1i7nB1 ALA 372 HA 0.09 0.30 0.94 -0.75 4.34 4.92 1i7nB1 ALA 372 HB3 0.06 -0.02 -0.12 -0.04 1.41 1.30 1i7nB1 VAL 373 H 0.11 0.60 0.39 -0.55 8.24 8.78 1i7nB1 VAL 373 HA 0.04 0.24 1.05 -0.75 4.13 4.70 1i7nB1 VAL 373 HB 0.19 -0.09 0.10 -0.04 2.12 2.28 1i7nB1 VAL 373 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.75 1i7nB1 VAL 373 HG23 0.19 0.01 -0.18 -0.04 0.95 0.93 1i7nB1 LYS 374 H -0.18 0.70 0.39 -0.55 8.42 8.76 1i7nB1 LYS 374 HA -0.07 0.29 1.11 -0.75 4.32 4.89 1i7nB1 LYS 374 HB2 -0.82 -0.08 0.11 -0.04 1.87 1.04 1i7nB1 LYS 374 HB3 -0.37 0.04 0.04 -0.04 1.79 1.46 1i7nB1 LYS 374 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.30 1i7nB1 LYS 374 HG3 -0.07 -0.01 -0.20 -0.04 1.46 1.13 1i7nB1 LYS 374 HD2 -0.06 0.02 -0.10 -0.04 1.69 1.51 1i7nB1 LYS 374 HD3 0.08 -0.01 -0.10 -0.04 1.68 1.62 1i7nB1 LYS 374 HE2 0.08 -0.00 -0.14 -0.04 2.99 2.88 1i7nB1 LYS 374 HE3 0.08 -0.00 -0.16 -0.04 2.99 2.87 1i7nB1 ALA 375 H 0.04 0.71 0.42 -0.55 8.40 9.03 1i7nB1 ALA 375 HA 0.09 0.24 1.01 -0.75 4.34 4.92 1i7nB1 ALA 375 HB3 0.03 -0.03 -0.18 -0.04 1.41 1.18 1i7nB1 VAL 376 H 0.34 0.54 0.35 -0.55 8.24 8.92 1i7nB1 VAL 376 HA 0.29 0.22 1.08 -0.75 4.13 4.98 1i7nB1 VAL 376 HB 0.14 -0.02 -0.08 -0.04 2.12 2.12 1i7nB1 VAL 376 HG13 0.23 -0.04 -0.21 -0.04 0.97 0.92 1i7nB1 VAL 376 HG23 0.18 0.00 0.02 -0.04 0.95 1.11 1i7nB1 HIS 377 H 0.33 0.74 0.30 -0.55 8.41 9.24 1i7nB1 HIS 377 HA 0.21 0.30 0.88 -0.75 4.63 5.26 1i7nB1 HIS 377 HB2 0.30 -0.01 -0.07 -0.04 3.26 3.45 1i7nB1 HIS 377 HB3 0.36 -0.16 0.14 -0.04 3.20 3.49 1i7nB1 HIS 377 HD2 0.16 -0.08 -0.17 -0.04 6.97 6.84 1i7nB1 HIS 377 HE1 0.11 0.16 -0.20 -0.04 7.75 7.78 1i7nB1 GLY 378 H -0.09 0.77 0.23 -0.55 8.43 8.81 1i7nB1 GLY 378 HA2 -0.01 0.05 0.59 -0.51 4.01 4.13 1i7nB1 GLY 378 HA3 0.05 0.03 0.32 -0.51 4.01 3.90 1i7nB1 LYS 379 H -0.05 0.71 0.33 -0.55 8.42 8.85 1i7nB1 LYS 379 HA -0.02 0.08 0.47 -0.75 4.32 4.09 1i7nB1 LYS 379 HB2 -0.04 0.02 0.08 -0.04 1.87 1.89 1i7nB1 LYS 379 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 1i7nB1 LYS 379 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.30 1i7nB1 LYS 379 HG3 -0.06 0.06 -0.22 -0.04 1.46 1.20 1i7nB1 LYS 379 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1i7nB1 LYS 379 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1i7nB1 LYS 379 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1i7nB1 LYS 379 HE3 -0.04 0.06 -0.16 -0.04 2.99 2.81 1i7nB1 ASP 380 H -0.01 -0.04 -0.47 -0.55 8.40 7.34 1i7nB1 ASP 380 HA 0.00 0.21 0.63 -0.75 4.63 4.72 1i7nB1 ASP 380 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 1i7nB1 ASP 380 HB3 0.01 0.01 0.05 -0.04 2.70 2.74 1i7nB1 GLY 381 H -0.08 0.53 -0.51 -0.55 8.43 7.83 1i7nB1 GLY 381 HA2 0.10 0.00 0.26 -0.51 4.01 3.87 1i7nB1 GLY 381 HA3 0.04 0.12 0.45 -0.51 4.01 4.11 1i7nB1 LYS 382 H -0.16 -0.06 -0.36 -0.55 8.42 7.28 1i7nB1 LYS 382 HA -0.10 0.22 0.87 -0.75 4.32 4.55 1i7nB1 LYS 382 HB2 -0.22 -0.11 -0.04 -0.04 1.87 1.46 1i7nB1 LYS 382 HB3 -0.39 0.13 0.03 -0.04 1.79 1.52 1i7nB1 LYS 382 HG2 -0.05 0.06 -0.11 -0.04 1.46 1.31 1i7nB1 LYS 382 HG3 -0.03 0.10 -0.25 -0.04 1.46 1.24 1i7nB1 LYS 382 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.60 1i7nB1 LYS 382 HD3 -0.07 0.03 -0.03 -0.04 1.68 1.57 1i7nB1 LYS 382 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1i7nB1 LYS 382 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1i7nB1 ASP 383 H -0.11 0.20 0.18 -0.55 8.40 8.12 1i7nB1 ASP 383 HA 0.12 0.15 0.82 -0.75 4.63 4.96 1i7nB1 ASP 383 HB2 0.16 0.06 0.06 -0.04 2.71 2.96 1i7nB1 ASP 383 HB3 0.25 -0.02 -0.06 -0.04 2.70 2.82 1i7nB1 TYR 384 H 0.14 0.35 0.23 -0.55 8.29 8.46 1i7nB1 TYR 384 HA -0.09 0.34 0.77 -0.75 4.56 4.83 1i7nB1 TYR 384 HB2 0.05 -0.12 0.16 -0.04 3.06 3.11 1i7nB1 TYR 384 HB3 0.02 0.03 0.01 -0.04 2.98 2.99 1i7nB1 TYR 384 HD2 -0.03 0.03 -0.12 -0.04 7.15 6.99 1i7nB1 TYR 384 HE2 -0.06 -0.08 -0.08 -0.04 6.85 6.60 1i7nB1 ILE 385 H -0.30 0.83 0.25 -0.55 8.25 8.48 1i7nB1 ILE 385 HA -0.26 0.08 0.72 -0.75 4.18 3.97 1i7nB1 ILE 385 HB -0.68 -0.01 -0.05 -0.04 1.89 1.10 1i7nB1 ILE 385 HG12 -1.12 -0.03 -0.14 -0.04 1.49 0.16 1i7nB1 ILE 385 HG13 -1.17 0.01 -0.16 -0.04 1.21 -0.15 1i7nB1 ILE 385 HG23 -0.43 0.00 -0.18 -0.04 0.93 0.28 1i7nB1 ILE 385 HD13 -2.10 -0.00 -0.20 -0.04 0.88 -1.46 1i7nB1 PHE 386 H -0.32 0.56 0.43 -0.55 8.34 8.45 1i7nB1 PHE 386 HA 0.18 0.24 1.10 -0.75 4.62 5.38 1i7nB1 PHE 386 HB2 0.12 0.02 0.09 -0.04 3.15 3.34 1i7nB1 PHE 386 HB3 0.08 -0.01 -0.21 -0.04 3.06 2.88 1i7nB1 PHE 386 HD2 0.10 0.05 -0.13 -0.04 7.28 7.26 1i7nB1 PHE 386 HE2 0.11 -0.02 -0.28 -0.04 7.38 7.15 1i7nB1 PHE 386 HZ 0.11 -0.01 -0.16 -0.04 7.32 7.21 1i7nB1 GLU 387 H -0.33 0.28 0.30 -0.55 8.60 8.31 1i7nB1 GLU 387 HA 0.14 0.13 0.61 -0.75 4.29 4.42 1i7nB1 GLU 387 HB2 0.13 0.14 -0.34 -0.04 2.09 1.97 1i7nB1 GLU 387 HB3 -0.27 -0.10 -0.06 -0.04 1.99 1.52 1i7nB1 GLU 387 HG2 0.14 0.03 -0.22 -0.04 2.34 2.25 1i7nB1 GLU 387 HG3 0.20 0.05 0.06 -0.04 2.34 2.61 1i7nB1 VAL 388 H 0.15 0.27 0.17 -0.55 8.24 8.28 1i7nB1 VAL 388 HA 0.10 0.27 1.14 -0.75 4.13 4.89 1i7nB1 VAL 388 HB 0.19 -0.05 0.06 -0.04 2.12 2.28 1i7nB1 VAL 388 HG13 0.28 0.02 -0.17 -0.04 0.97 1.06 1i7nB1 VAL 388 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.86 1i7nB1 MET 389 H 0.14 0.80 0.38 -0.55 8.47 9.25 1i7nB1 MET 389 HA 0.28 0.10 0.81 -0.75 4.52 4.95 1i7nB1 MET 389 HB2 0.09 0.00 0.07 -0.04 2.15 2.28 1i7nB1 MET 389 HB3 0.10 0.00 -0.00 -0.04 2.03 2.09 1i7nB1 MET 389 HG2 0.20 0.01 -0.10 -0.04 2.63 2.70 1i7nB1 MET 389 HG3 0.12 -0.03 -0.25 -0.04 2.56 2.36 1i7nB1 MET 389 HE3 0.05 0.01 -0.16 -0.04 2.10 1.96 1i7nB1 ASP 390 H -0.05 0.04 0.06 -0.55 8.40 7.90 1i7nB1 ASP 390 HA -0.21 0.36 1.01 -0.75 4.63 5.04 1i7nB1 ASP 390 HB2 -0.50 -0.01 0.20 -0.04 2.71 2.36 1i7nB1 ASP 390 HB3 -1.78 0.09 -0.02 -0.04 2.70 0.95 1i7nB1 CYS 391 H -0.16 0.11 0.16 -0.55 8.50 8.06 1i7nB1 CYS 391 HA -0.05 0.13 0.35 -0.75 4.58 4.25 1i7nB1 CYS 391 HB2 -0.06 0.21 0.19 -0.04 2.97 3.27 1i7nB1 CYS 391 HB3 -0.05 -0.10 0.18 -0.04 2.97 2.96 1i7nB1 SER 392 H -0.13 -0.07 -0.56 -0.55 8.46 7.15 1i7nB1 SER 392 HA -0.15 0.35 0.56 -0.75 4.49 4.49 1i7nB1 SER 392 HB2 -0.79 -0.06 -0.15 -0.04 3.95 2.92 1i7nB1 SER 392 HB3 -0.25 0.06 -0.51 -0.04 3.93 3.19 1i7nB1 MET 393 H -0.05 0.37 -0.41 -0.55 8.47 7.84 1i7nB1 MET 393 HA 0.04 -0.03 0.31 -0.75 4.52 4.09 1i7nB1 MET 393 HB2 0.04 -0.03 -0.08 -0.04 2.15 2.04 1i7nB1 MET 393 HB3 0.02 0.07 -0.08 -0.04 2.03 2.00 1i7nB1 MET 393 HG2 0.01 0.01 -0.13 -0.04 2.63 2.48 1i7nB1 MET 393 HG3 0.02 0.04 -0.40 -0.04 2.56 2.18 1i7nB1 MET 393 HE3 0.03 -0.01 -0.18 -0.04 2.10 1.90 1i7nB1 PRO 394 HA 0.04 0.08 0.47 -0.51 4.44 4.52 1i7nB1 PRO 394 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 1i7nB1 PRO 394 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1i7nB1 PRO 394 HG2 0.03 -0.01 -0.05 -0.04 2.03 1.96 1i7nB1 PRO 394 HG3 0.07 -0.01 0.02 -0.04 2.03 2.07 1i7nB1 PRO 394 HD2 0.08 0.01 0.14 -0.04 3.68 3.88 1i7nB1 PRO 394 HD3 0.12 0.14 0.18 -0.04 3.65 4.05 1i7nB1 LEU 395 H 0.02 0.10 0.13 -0.55 8.37 8.08 1i7nB1 LEU 395 HA -0.01 0.13 0.60 -0.75 4.35 4.32 1i7nB1 LEU 395 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 1i7nB1 LEU 395 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 1i7nB1 LEU 395 HG 0.08 0.05 -0.02 -0.04 1.64 1.71 1i7nB1 LEU 395 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.91 1i7nB1 LEU 395 HD23 0.06 0.03 -0.18 -0.04 0.89 0.76 1i7nB1 ILE 396 H -0.12 0.17 0.08 -0.55 8.25 7.84 1i7nB1 ILE 396 HA -0.07 0.26 1.00 -0.75 4.18 4.62 1i7nB1 ILE 396 HB -0.14 -0.10 0.06 -0.04 1.89 1.67 1i7nB1 ILE 396 HG12 -0.39 -0.01 -0.04 -0.04 1.49 1.01 1i7nB1 ILE 396 HG13 -0.68 -0.02 -0.36 -0.04 1.21 0.12 1i7nB1 ILE 396 HG23 -0.07 0.05 -0.32 -0.04 0.93 0.55 1i7nB1 ILE 396 HD13 -0.43 0.01 -0.15 -0.04 0.88 0.27 1i7nB1 GLY 397 H -0.05 0.12 0.14 -0.55 8.43 8.09 1i7nB1 GLY 397 HA2 0.03 0.11 0.38 -0.51 4.01 4.02 1i7nB1 GLY 397 HA3 0.06 0.08 0.42 -0.51 4.01 4.06 1i7nB1 GLU 398 H 0.17 0.20 0.16 -0.55 8.60 8.59 1i7nB1 GLU 398 HA -0.03 0.15 0.59 -0.75 4.29 4.24 1i7nB1 GLU 398 HB2 -0.13 0.03 0.11 -0.04 2.09 2.06 1i7nB1 GLU 398 HB3 -0.12 0.04 0.21 -0.04 1.99 2.08 1i7nB1 GLU 398 HG2 0.01 0.01 0.01 -0.04 2.34 2.34 1i7nB1 GLU 398 HG3 0.08 -0.01 0.11 -0.04 2.34 2.47 1i7nB1 HIS 399 H 0.16 0.25 -0.54 -0.55 8.41 7.74 1i7nB1 HIS 399 HA 0.02 0.22 0.94 -0.75 4.63 5.06 1i7nB1 HIS 399 HB2 0.13 0.08 -0.04 -0.04 3.26 3.39 1i7nB1 HIS 399 HB3 0.06 -0.03 0.10 -0.04 3.20 3.29 1i7nB1 HIS 399 HD2 0.13 -0.16 -0.15 -0.04 6.97 6.75 1i7nB1 HIS 399 HE1 0.02 0.04 -0.02 -0.04 7.75 7.74 1i7nB1 GLN 400 H 0.02 0.30 -0.15 -0.55 8.47 8.09 1i7nB1 GLN 400 HA 0.02 0.07 0.31 -0.75 4.36 4.01 1i7nB1 GLN 400 HB2 -0.05 -0.03 0.01 -0.04 2.15 2.04 1i7nB1 GLN 400 HB3 -0.04 0.03 -0.04 -0.04 2.02 1.93 1i7nB1 GLN 400 HG2 -0.01 -0.01 -0.32 -0.04 2.40 2.01 1i7nB1 GLN 400 HG3 -0.02 0.17 -0.05 -0.04 2.39 2.45 1i7nB1 GLN 400 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1i7nB1 GLN 400 HE22 -0.03 -0.11 -0.15 -0.04 7.69 7.35 1i7nB1 VAL 401 H -0.04 0.14 -0.20 -0.55 8.24 7.59 1i7nB1 VAL 401 HA -0.10 0.08 0.30 -0.75 4.13 3.66 1i7nB1 VAL 401 HB -0.05 -0.02 0.02 -0.04 2.12 2.02 1i7nB1 VAL 401 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.76 1i7nB1 VAL 401 HG23 -0.07 0.01 0.01 -0.04 0.95 0.86 1i7nB1 GLU 402 H 0.01 0.05 -0.31 -0.55 8.60 7.81 1i7nB1 GLU 402 HA 0.01 0.07 0.38 -0.75 4.29 3.99 1i7nB1 GLU 402 HB2 0.07 -0.00 0.09 -0.04 2.09 2.20 1i7nB1 GLU 402 HB3 0.16 0.07 0.08 -0.04 1.99 2.26 1i7nB1 GLU 402 HG2 0.06 -0.02 -0.16 -0.04 2.34 2.18 1i7nB1 GLU 402 HG3 0.05 0.01 0.05 -0.04 2.34 2.40 1i7nB1 ASP 403 H 0.06 0.64 -0.16 -0.55 8.40 8.38 1i7nB1 ASP 403 HA 0.06 0.04 0.56 -0.75 4.63 4.53 1i7nB1 ASP 403 HB2 0.06 0.04 0.14 -0.04 2.71 2.90 1i7nB1 ASP 403 HB3 0.07 -0.02 -0.04 -0.04 2.70 2.67 1i7nB1 ARG 404 H -0.01 0.81 0.02 -0.55 8.46 8.73 1i7nB1 ARG 404 HA 0.21 0.01 0.39 -0.75 4.34 4.20 1i7nB1 ARG 404 HB2 -0.20 0.15 0.09 -0.04 1.90 1.90 1i7nB1 ARG 404 HB3 -0.54 -0.05 -0.00 -0.04 1.80 1.16 1i7nB1 ARG 404 HG2 -0.09 -0.03 -0.02 -0.04 1.67 1.50 1i7nB1 ARG 404 HG3 -0.14 0.11 -0.07 -0.04 1.67 1.53 1i7nB1 ARG 404 HD2 -1.16 -0.02 -0.09 -0.04 3.22 1.90 1i7nB1 ARG 404 HD3 -0.36 -0.02 -0.08 -0.04 3.22 2.72 1i7nB1 GLN 405 H -0.01 0.33 -0.50 -0.55 8.47 7.74 1i7nB1 GLN 405 HA -0.05 0.06 0.42 -0.75 4.36 4.03 1i7nB1 GLN 405 HB2 -0.04 0.02 0.08 -0.04 2.15 2.18 1i7nB1 GLN 405 HB3 -0.00 0.27 0.18 -0.04 2.02 2.43 1i7nB1 GLN 405 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.30 1i7nB1 GLN 405 HG3 -0.02 -0.02 -0.21 -0.04 2.39 2.10 1i7nB1 GLN 405 HE21 -0.08 0.10 0.03 -0.04 6.97 6.98 1i7nB1 GLN 405 HE22 -0.05 -0.10 0.06 -0.04 7.69 7.56 1i7nB1 LEU 406 H 0.03 0.41 -0.10 -0.55 8.37 8.16 1i7nB1 LEU 406 HA 0.01 0.02 0.44 -0.75 4.35 4.08 1i7nB1 LEU 406 HB2 0.04 0.11 0.17 -0.04 1.64 1.92 1i7nB1 LEU 406 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 1i7nB1 LEU 406 HG 0.03 0.21 0.12 -0.04 1.64 1.96 1i7nB1 LEU 406 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 1i7nB1 LEU 406 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1i7nB1 ILE 407 H 0.10 0.55 -0.22 -0.55 8.25 8.14 1i7nB1 ILE 407 HA 0.06 0.00 0.39 -0.75 4.18 3.88 1i7nB1 ILE 407 HB 0.36 0.09 0.13 -0.04 1.89 2.43 1i7nB1 ILE 407 HG12 0.08 -0.05 -0.02 -0.04 1.49 1.46 1i7nB1 ILE 407 HG13 0.12 0.12 0.00 -0.04 1.21 1.42 1i7nB1 ILE 407 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1i7nB1 ILE 407 HD13 0.22 -0.01 -0.10 -0.04 0.88 0.95 1i7nB1 THR 408 H 0.11 0.61 -0.19 -0.55 8.28 8.26 1i7nB1 THR 408 HA -0.10 -0.04 0.30 -0.75 4.39 3.80 1i7nB1 THR 408 HB -0.15 0.16 0.17 -0.04 4.32 4.46 1i7nB1 THR 408 HG23 -0.77 0.03 -0.21 -0.04 1.22 0.23 1i7nB1 ASP 409 H -0.02 0.54 -0.17 -0.55 8.40 8.19 1i7nB1 ASP 409 HA -0.01 0.03 0.40 -0.75 4.63 4.30 1i7nB1 ASP 409 HB2 0.00 0.07 0.10 -0.04 2.71 2.84 1i7nB1 ASP 409 HB3 -0.00 -0.06 0.02 -0.04 2.70 2.63 1i7nB1 LEU 410 H 0.02 0.53 -0.25 -0.55 8.37 8.12 1i7nB1 LEU 410 HA 0.01 -0.02 0.46 -0.75 4.35 4.05 1i7nB1 LEU 410 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 1i7nB1 LEU 410 HB3 0.04 0.17 0.20 -0.04 1.64 2.01 1i7nB1 LEU 410 HG 0.04 -0.02 -0.18 -0.04 1.64 1.45 1i7nB1 LEU 410 HD13 0.02 -0.02 0.06 -0.04 0.93 0.95 1i7nB1 LEU 410 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 1i7nB1 VAL 411 H 0.06 0.64 -0.14 -0.55 8.24 8.25 1i7nB1 VAL 411 HA -0.05 -0.02 0.32 -0.75 4.13 3.63 1i7nB1 VAL 411 HB 0.32 0.19 0.08 -0.04 2.12 2.66 1i7nB1 VAL 411 HG13 -0.22 -0.02 -0.22 -0.04 0.97 0.46 1i7nB1 VAL 411 HG23 0.09 0.01 -0.05 -0.04 0.95 0.96 1i7nB1 ILE 412 H 0.06 0.49 -0.20 -0.55 8.25 8.06 1i7nB1 ILE 412 HA -0.04 0.01 0.33 -0.75 4.18 3.73 1i7nB1 ILE 412 HB 0.03 0.07 0.14 -0.04 1.89 2.09 1i7nB1 ILE 412 HG12 0.14 -0.00 -0.12 -0.04 1.49 1.46 1i7nB1 ILE 412 HG13 0.31 -0.01 -0.05 -0.04 1.21 1.41 1i7nB1 ILE 412 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1i7nB1 ILE 412 HD13 0.07 -0.00 -0.11 -0.04 0.88 0.79 1i7nB1 SER 413 H -0.01 0.61 -0.13 -0.55 8.46 8.39 1i7nB1 SER 413 HA -0.01 -0.01 0.42 -0.75 4.49 4.13 1i7nB1 SER 413 HB2 0.00 0.03 0.15 -0.04 3.95 4.08 1i7nB1 SER 413 HB3 0.00 0.18 0.23 -0.04 3.93 4.30 1i7nB1 LYS 414 H -0.04 0.60 -0.14 -0.55 8.42 8.29 1i7nB1 LYS 414 HA 0.03 0.01 0.49 -0.75 4.32 4.10 1i7nB1 LYS 414 HB2 0.03 0.16 0.13 -0.04 1.87 2.16 1i7nB1 LYS 414 HB3 0.15 0.01 -0.07 -0.04 1.79 1.83 1i7nB1 LYS 414 HG2 0.22 -0.02 -0.03 -0.04 1.46 1.59 1i7nB1 LYS 414 HG3 0.16 -0.02 0.05 -0.04 1.46 1.60 1i7nB1 LYS 414 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1i7nB1 LYS 414 HD3 0.06 0.04 0.01 -0.04 1.68 1.75 1i7nB1 LYS 414 HE2 0.07 -0.04 0.01 -0.04 2.99 2.99 1i7nB1 LYS 414 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 1i7nB1 MET 415 H -0.33 0.66 -0.10 -0.55 8.47 8.15 1i7nB1 MET 415 HA -0.20 0.02 0.36 -0.75 4.52 3.94 1i7nB1 MET 415 HB2 -0.25 0.09 0.08 -0.04 2.15 2.03 1i7nB1 MET 415 HB3 -0.21 -0.06 -0.06 -0.04 2.03 1.66 1i7nB1 MET 415 HG2 -0.87 -0.03 -0.09 -0.04 2.63 1.60 1i7nB1 MET 415 HG3 -1.26 0.13 -0.02 -0.04 2.56 1.37 1i7nB1 MET 415 HE3 -0.12 0.00 -0.24 -0.04 2.10 1.70 1i7nB1 ASN 416 H -0.08 0.50 -0.32 -0.55 8.53 8.08 1i7nB1 ASN 416 HA -0.05 -0.03 0.42 -0.75 4.76 4.34 1i7nB1 ASN 416 HB2 -0.02 0.18 0.19 -0.04 2.88 3.18 1i7nB1 ASN 416 HB3 -0.01 -0.03 -0.00 -0.04 2.79 2.70 1i7nB1 ASN 416 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.04 1i7nB1 ASN 416 HD22 -0.01 0.04 -0.05 -0.04 7.74 7.68 1i7nB1 GLN 417 H -0.01 0.37 -0.10 -0.55 8.47 8.19 1i7nB1 GLN 417 HA 0.01 0.01 0.50 -0.75 4.36 4.12 1i7nB1 GLN 417 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 1i7nB1 GLN 417 HB3 0.03 0.01 0.25 -0.04 2.02 2.27 1i7nB1 GLN 417 HG2 0.03 0.05 -0.29 -0.04 2.40 2.15 1i7nB1 GLN 417 HG3 0.02 -0.04 0.02 -0.04 2.39 2.35 1i7nB1 GLN 417 HE21 0.03 -0.04 -0.00 -0.04 6.97 6.92 1i7nB1 GLN 417 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1i7nB1 LEU 418 H 0.05 0.58 0.07 -0.55 8.37 8.53 1i7nB1 LEU 418 HA 0.04 0.11 0.61 -0.75 4.35 4.35 1i7nB1 LEU 418 HB2 0.17 0.03 0.05 -0.04 1.64 1.86 1i7nB1 LEU 418 HB3 0.07 -0.03 0.11 -0.04 1.64 1.76 1i7nB1 LEU 418 HG 0.12 0.05 0.11 -0.04 1.64 1.89 1i7nB1 LEU 418 HD13 0.10 -0.02 0.04 -0.04 0.93 1.00 1i7nB1 LEU 418 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1i7nB1 LEU 419 H 0.01 0.45 -0.15 -0.55 8.37 8.14 1i7nB1 LEU 419 HA 0.02 0.15 0.79 -0.75 4.35 4.55 1i7nB1 LEU 419 HB2 -0.06 0.20 0.09 -0.04 1.64 1.82 1i7nB1 LEU 419 HB3 -0.05 -0.19 0.10 -0.04 1.64 1.45 1i7nB1 LEU 419 HG 0.06 -0.02 0.10 -0.04 1.64 1.75 1i7nB1 LEU 419 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.78 1i7nB1 LEU 419 HD23 0.13 0.04 -0.03 -0.04 0.89 0.99 1i7nB1 SER 420 H -0.04 0.08 0.09 -0.55 8.46 8.04 1i7nB1 SER 420 HA -0.09 0.13 0.34 -0.75 4.49 4.12 1i7nB1 SER 420 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 1i7nB1 SER 420 HB3 -0.02 -0.05 0.07 -0.04 3.93 3.89