============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 5 1.040 -13.068 -1.759 4.135 -99.200 -91.000 TRP6 5 1.020 -13.253 0.265 5.414 -99.200 -91.000 TYR 12 0.840 -7.472 3.912 -1.542 -99.200 -91.000 TYR 17 0.840 1.318 12.778 -4.966 -99.200 -91.000 TRP 37 1.040 -5.344 -5.476 -3.156 -99.200 -91.000 TRP6 37 1.020 -4.924 -7.541 -2.009 -99.200 -91.000 PHE 45 1.000 -8.824 -1.049 -3.580 -99.200 -91.000 PHE 59 1.000 4.918 8.638 0.278 -99.200 -91.000 HIS 64 0.900 4.371 7.678 11.594 -99.200 -91.000 TYR 68 0.840 0.464 1.220 15.093 -99.200 -91.000 PHE 70 1.000 7.028 5.444 8.676 -99.200 -91.000 HIS 79 0.900 2.044 1.920 10.352 -99.200 -91.000 PHE 81 1.000 -4.125 2.970 12.503 -99.200 -91.000 HIS 92 0.900 0.244 6.601 9.432 -99.200 -91.000 PHE 93 1.000 2.492 4.004 1.390 -99.200 -91.000 TRP 99 1.040 9.779 5.629 -1.077 -99.200 -91.000 TRP6 99 1.020 8.869 3.497 -0.471 -99.200 -91.000 PHE 106 1.000 14.361 -0.254 -0.045 -99.200 -91.000 PHE 109 1.000 2.343 -3.268 -8.949 -99.200 -91.000 HIS 114 0.900 3.218 -6.162 3.025 -99.200 -91.000 PHE 116 1.000 -3.064 0.801 -2.082 -99.200 -91.000 HIS 118 0.900 -0.863 -4.254 7.092 -99.200 -91.000 HIS 124 0.900 2.494 -8.201 7.632 -99.200 -91.000 TYR 133 0.840 7.726 -14.314 2.850 -99.200 -91.000 TYR 136 0.840 11.999 -4.817 -1.742 -99.200 -91.000 TYR 138 0.840 12.010 -8.152 -8.719 -99.200 -91.000 TYR 142 0.840 7.129 -4.473 -18.553 -99.200 -91.000 PHE 144 1.000 3.254 -7.683 -8.695 -99.200 -91.000 HIS 145 0.900 -2.953 -11.945 -10.649 -99.200 -91.000 TYR 158 0.840 -13.367 -5.863 0.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsdA13 GLY 113 HA2 -0.04 -0.03 0.15 -0.51 4.01 3.58 2jsdA13 GLY 113 HA3 -0.04 -0.06 0.22 -0.51 4.01 3.62 2jsdA13 GLU 114 H -0.07 0.25 0.12 -0.55 8.60 8.35 2jsdA13 GLU 114 HA -0.09 0.11 0.74 -0.75 4.29 4.30 2jsdA13 GLU 114 HB2 -0.10 -0.02 0.03 -0.04 2.09 1.95 2jsdA13 GLU 114 HB3 -0.07 0.08 -0.28 -0.04 1.99 1.67 2jsdA13 GLU 114 HG2 -0.11 0.10 -0.13 -0.04 2.34 2.15 2jsdA13 GLU 114 HG3 -0.08 0.03 -0.08 -0.04 2.34 2.17 2jsdA13 PRO 115 HA -0.24 0.03 0.20 -0.51 4.44 3.92 2jsdA13 PRO 115 HB2 -0.28 0.18 -0.09 -0.04 2.28 2.05 2jsdA13 PRO 115 HB3 -0.17 -0.06 0.07 -0.04 2.02 1.82 2jsdA13 PRO 115 HG2 -0.19 0.04 0.12 -0.04 2.03 1.96 2jsdA13 PRO 115 HG3 -0.13 0.01 0.09 -0.04 2.03 1.96 2jsdA13 PRO 115 HD2 -0.13 0.11 0.23 -0.04 3.68 3.85 2jsdA13 PRO 115 HD3 -0.11 0.11 0.20 -0.04 3.65 3.81 2jsdA13 LYS 116 H -0.27 0.02 -0.09 -0.55 8.42 7.52 2jsdA13 LYS 116 HA -0.77 0.11 0.49 -0.75 4.32 3.39 2jsdA13 LYS 116 HB2 -0.36 0.03 0.19 -0.04 1.87 1.69 2jsdA13 LYS 116 HB3 -0.29 -0.01 0.21 -0.04 1.79 1.65 2jsdA13 LYS 116 HG2 -0.18 0.01 0.07 -0.04 1.46 1.32 2jsdA13 LYS 116 HG3 -0.19 -0.14 0.02 -0.04 1.46 1.11 2jsdA13 LYS 116 HD2 -0.18 -0.11 -0.29 -0.04 1.69 1.07 2jsdA13 LYS 116 HD3 -0.23 0.27 -0.21 -0.04 1.68 1.46 2jsdA13 LYS 116 HE2 -0.11 0.09 0.12 -0.04 2.99 3.05 2jsdA13 LYS 116 HE3 -0.10 -0.14 -0.03 -0.04 2.99 2.67 2jsdA13 TRP 117 H -0.51 0.18 0.20 -0.55 7.97 7.30 2jsdA13 TRP 117 HA -0.10 0.08 0.35 -0.75 4.62 4.20 2jsdA13 TRP 117 HB2 -0.13 -0.01 0.04 -0.04 3.23 3.09 2jsdA13 TRP 117 HB3 -0.03 -0.13 0.07 -0.04 3.23 3.11 2jsdA13 TRP 117 HD1 -0.16 -0.01 0.17 -0.04 7.22 7.18 2jsdA13 TRP 117 HE1 -0.03 0.55 0.34 -0.04 10.20 11.01 2jsdA13 TRP 117 HE3 -0.04 -0.07 0.01 -0.04 7.59 7.45 2jsdA13 TRP 117 HZ2 -0.07 0.07 0.03 -0.04 7.44 7.44 2jsdA13 TRP 117 HZ3 -0.05 -0.04 0.02 -0.04 7.13 7.03 2jsdA13 TRP 117 HH2 -0.07 0.28 0.09 -0.04 7.19 7.45 2jsdA13 LYS 118 H 0.15 0.13 0.20 -0.55 8.42 8.34 2jsdA13 LYS 118 HA 0.04 0.28 0.77 -0.75 4.32 4.66 2jsdA13 LYS 118 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 2jsdA13 LYS 118 HB3 0.02 -0.00 0.12 -0.04 1.79 1.89 2jsdA13 LYS 118 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 2jsdA13 LYS 118 HG3 -0.04 0.14 -0.36 -0.04 1.46 1.15 2jsdA13 LYS 118 HD2 -0.02 -0.08 0.01 -0.04 1.69 1.56 2jsdA13 LYS 118 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 2jsdA13 LYS 118 HE2 -0.10 0.34 -0.03 -0.04 2.99 3.16 2jsdA13 LYS 118 HE3 -0.03 -0.14 0.05 -0.04 2.99 2.83 2jsdA13 LYS 119 H 0.16 0.03 0.05 -0.55 8.42 8.11 2jsdA13 LYS 119 HA 0.06 0.24 0.92 -0.75 4.32 4.78 2jsdA13 LYS 119 HB2 0.03 -0.01 0.16 -0.04 1.87 2.01 2jsdA13 LYS 119 HB3 0.06 -0.01 0.06 -0.04 1.79 1.86 2jsdA13 LYS 119 HG2 0.01 -0.11 -0.33 -0.04 1.46 0.99 2jsdA13 LYS 119 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 2jsdA13 LYS 119 HD2 0.17 -0.17 0.05 -0.04 1.69 1.70 2jsdA13 LYS 119 HD3 -0.06 0.13 -0.04 -0.04 1.68 1.66 2jsdA13 LYS 119 HE2 0.11 -0.03 0.04 -0.04 2.99 3.06 2jsdA13 LYS 119 HE3 0.20 0.02 0.04 -0.04 2.99 3.21 2jsdA13 ASN 120 H 0.19 0.05 -0.13 -0.55 8.53 8.09 2jsdA13 ASN 120 HA 0.18 0.05 0.28 -0.75 4.76 4.51 2jsdA13 ASN 120 HB2 0.01 0.09 -0.12 -0.04 2.88 2.82 2jsdA13 ASN 120 HB3 -0.04 0.08 0.08 -0.04 2.79 2.87 2jsdA13 ASN 120 HD21 0.08 0.41 0.12 -0.04 7.03 7.59 2jsdA13 ASN 120 HD22 0.14 0.15 -0.00 -0.04 7.74 7.98 2jsdA13 THR 121 H -0.01 0.50 -0.42 -0.55 8.28 7.80 2jsdA13 THR 121 HA -0.08 0.18 0.78 -0.75 4.39 4.52 2jsdA13 THR 121 HB -0.03 -0.04 -0.00 -0.04 4.32 4.20 2jsdA13 THR 121 HG23 -0.03 0.02 0.01 -0.04 1.22 1.18 2jsdA13 LEU 122 H -0.07 0.81 0.41 -0.55 8.37 8.97 2jsdA13 LEU 122 HA -0.26 0.11 0.94 -0.75 4.35 4.38 2jsdA13 LEU 122 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2jsdA13 LEU 122 HB3 -0.40 0.01 -0.05 -0.04 1.64 1.16 2jsdA13 LEU 122 HG -0.24 -0.05 -0.57 -0.04 1.64 0.73 2jsdA13 LEU 122 HD13 -0.37 0.01 -0.10 -0.04 0.93 0.43 2jsdA13 LEU 122 HD23 -1.13 0.02 -0.01 -0.04 0.89 -0.27 2jsdA13 THR 123 H -0.26 0.19 0.21 -0.55 8.28 7.86 2jsdA13 THR 123 HA 0.02 0.30 0.81 -0.75 4.39 4.78 2jsdA13 THR 123 HB -0.03 0.04 0.04 -0.04 4.32 4.32 2jsdA13 THR 123 HG23 -0.05 0.03 -0.14 -0.04 1.22 1.03 2jsdA13 TYR 124 H 0.17 0.59 0.49 -0.55 8.29 8.98 2jsdA13 TYR 124 HA -0.10 0.18 0.95 -0.75 4.56 4.84 2jsdA13 TYR 124 HB2 -0.09 -0.09 0.06 -0.04 3.06 2.90 2jsdA13 TYR 124 HB3 -0.09 -0.00 -0.08 -0.04 2.98 2.77 2jsdA13 TYR 124 HD2 -0.13 0.12 -0.16 -0.04 7.15 6.94 2jsdA13 TYR 124 HE2 -0.51 -0.02 -0.13 -0.04 6.85 6.15 2jsdA13 ARG 125 H 0.09 0.68 0.17 -0.55 8.46 8.86 2jsdA13 ARG 125 HA 0.03 0.20 0.81 -0.75 4.34 4.62 2jsdA13 ARG 125 HB2 0.01 -0.04 -0.21 -0.04 1.90 1.62 2jsdA13 ARG 125 HB3 0.01 -0.06 0.01 -0.04 1.80 1.72 2jsdA13 ARG 125 HG2 0.00 0.02 -0.02 -0.04 1.67 1.64 2jsdA13 ARG 125 HG3 0.00 0.00 -0.33 -0.04 1.67 1.31 2jsdA13 ARG 125 HD2 0.00 0.09 0.00 -0.04 3.22 3.27 2jsdA13 ARG 125 HD3 0.01 -0.04 -0.16 -0.04 3.22 2.99 2jsdA13 ILE 126 H -0.01 0.23 0.11 -0.55 8.25 8.03 2jsdA13 ILE 126 HA -0.05 0.08 0.89 -0.75 4.18 4.35 2jsdA13 ILE 126 HB -0.11 0.03 0.10 -0.04 1.89 1.87 2jsdA13 ILE 126 HG12 -0.10 0.03 0.01 -0.04 1.49 1.39 2jsdA13 ILE 126 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.08 2jsdA13 ILE 126 HG23 -0.61 0.00 -0.11 -0.04 0.93 0.17 2jsdA13 ILE 126 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.75 2jsdA13 SER 127 H -0.04 0.49 0.41 -0.55 8.46 8.78 2jsdA13 SER 127 HA -0.01 0.15 0.82 -0.75 4.49 4.70 2jsdA13 SER 127 HB2 0.02 -0.05 0.10 -0.04 3.95 3.97 2jsdA13 SER 127 HB3 0.01 0.02 -0.06 -0.04 3.93 3.85 2jsdA13 LYS 128 H -0.06 0.23 0.32 -0.55 8.42 8.36 2jsdA13 LYS 128 HA 0.04 0.10 0.57 -0.75 4.32 4.28 2jsdA13 LYS 128 HB2 0.28 -0.16 -0.03 -0.04 1.87 1.92 2jsdA13 LYS 128 HB3 0.16 0.14 0.16 -0.04 1.79 2.20 2jsdA13 LYS 128 HG2 0.07 -0.04 -0.30 -0.04 1.46 1.14 2jsdA13 LYS 128 HG3 0.12 -0.08 0.06 -0.04 1.46 1.52 2jsdA13 LYS 128 HD2 0.08 0.01 0.08 -0.04 1.69 1.81 2jsdA13 LYS 128 HD3 0.06 0.08 0.24 -0.04 1.68 2.01 2jsdA13 LYS 128 HE2 0.04 -0.07 -0.10 -0.04 2.99 2.82 2jsdA13 LYS 128 HE3 0.05 -0.05 0.00 -0.04 2.99 2.95 2jsdA13 TYR 129 H 0.12 0.23 0.17 -0.55 8.29 8.26 2jsdA13 TYR 129 HA -0.19 0.17 0.73 -0.75 4.56 4.52 2jsdA13 TYR 129 HB2 -0.12 0.02 -0.04 -0.04 3.06 2.89 2jsdA13 TYR 129 HB3 -0.23 0.01 0.08 -0.04 2.98 2.81 2jsdA13 TYR 129 HD2 -0.05 0.00 -0.03 -0.04 7.15 7.02 2jsdA13 TYR 129 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 2jsdA13 THR 130 H -0.61 0.13 0.14 -0.55 8.28 7.39 2jsdA13 THR 130 HA -0.39 0.25 0.80 -0.75 4.39 4.29 2jsdA13 THR 130 HB -1.62 0.07 0.01 -0.04 4.32 2.75 2jsdA13 THR 130 HG23 -0.40 -0.04 -0.02 -0.04 1.22 0.72 2jsdA13 PRO 131 HA -0.06 0.14 0.45 -0.51 4.44 4.46 2jsdA13 PRO 131 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 2jsdA13 PRO 131 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2jsdA13 PRO 131 HG2 0.02 0.02 0.02 -0.04 2.03 2.06 2jsdA13 PRO 131 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 2jsdA13 PRO 131 HD2 -0.02 0.12 0.27 -0.04 3.68 4.01 2jsdA13 PRO 131 HD3 -0.04 0.21 0.20 -0.04 3.65 3.98 2jsdA13 SER 132 H 0.02 0.08 -0.21 -0.55 8.46 7.81 2jsdA13 SER 132 HA 0.04 0.08 0.49 -0.75 4.49 4.35 2jsdA13 SER 132 HB2 0.23 -0.01 0.14 -0.04 3.95 4.27 2jsdA13 SER 132 HB3 0.21 0.13 0.02 -0.04 3.93 4.25 2jsdA13 MET 133 H -0.04 0.29 -0.38 -0.55 8.47 7.79 2jsdA13 MET 133 HA -0.00 0.14 0.65 -0.75 4.52 4.55 2jsdA13 MET 133 HB2 -0.05 0.01 -0.16 -0.04 2.15 1.92 2jsdA13 MET 133 HB3 -0.01 -0.08 -0.00 -0.04 2.03 1.90 2jsdA13 MET 133 HG2 0.10 0.19 -0.63 -0.04 2.63 2.24 2jsdA13 MET 133 HG3 0.07 -0.03 -0.25 -0.04 2.56 2.31 2jsdA13 MET 133 HE3 0.06 0.01 -0.05 -0.04 2.10 2.09 2jsdA13 SER 134 H -0.05 0.10 0.12 -0.55 8.46 8.09 2jsdA13 SER 134 HA -0.13 0.23 0.79 -0.75 4.49 4.63 2jsdA13 SER 134 HB2 -0.06 -0.02 0.14 -0.04 3.95 3.97 2jsdA13 SER 134 HB3 -0.10 -0.08 0.08 -0.04 3.93 3.79 2jsdA13 SER 135 H -0.30 0.25 0.16 -0.55 8.46 8.03 2jsdA13 SER 135 HA -0.83 0.09 0.30 -0.75 4.49 3.30 2jsdA13 SER 135 HB2 -0.94 0.07 0.03 -0.04 3.95 3.07 2jsdA13 SER 135 HB3 -1.26 0.09 0.11 -0.04 3.93 2.83 2jsdA13 VAL 136 H -0.16 0.09 -0.29 -0.55 8.24 7.32 2jsdA13 VAL 136 HA -0.05 0.12 0.32 -0.75 4.13 3.76 2jsdA13 VAL 136 HB -0.07 0.04 0.07 -0.04 2.12 2.11 2jsdA13 VAL 136 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.78 2jsdA13 VAL 136 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 2jsdA13 GLU 137 H -0.08 0.21 -0.30 -0.55 8.60 7.88 2jsdA13 GLU 137 HA -0.02 0.12 0.58 -0.75 4.29 4.20 2jsdA13 GLU 137 HB2 -0.03 0.11 0.10 -0.04 2.09 2.23 2jsdA13 GLU 137 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 2jsdA13 GLU 137 HG2 -0.04 -0.06 -0.02 -0.04 2.34 2.18 2jsdA13 GLU 137 HG3 -0.03 -0.11 0.10 -0.04 2.34 2.25 2jsdA13 VAL 138 H -0.05 0.41 -0.14 -0.55 8.24 7.90 2jsdA13 VAL 138 HA 0.00 0.02 0.52 -0.75 4.13 3.92 2jsdA13 VAL 138 HB 0.22 0.14 0.11 -0.04 2.12 2.54 2jsdA13 VAL 138 HG13 0.05 -0.00 -0.04 -0.04 0.97 0.94 2jsdA13 VAL 138 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 2jsdA13 ASP 139 H 0.04 0.54 -0.07 -0.55 8.40 8.37 2jsdA13 ASP 139 HA 0.03 0.05 0.36 -0.75 4.63 4.32 2jsdA13 ASP 139 HB2 0.06 0.11 0.12 -0.04 2.71 2.96 2jsdA13 ASP 139 HB3 -0.00 0.09 0.13 -0.04 2.70 2.88 2jsdA13 LYS 140 H -0.02 0.54 -0.14 -0.55 8.42 8.24 2jsdA13 LYS 140 HA -0.06 0.04 0.47 -0.75 4.32 4.02 2jsdA13 LYS 140 HB2 -0.04 0.00 0.14 -0.04 1.87 1.93 2jsdA13 LYS 140 HB3 -0.03 0.05 0.27 -0.04 1.79 2.03 2jsdA13 LYS 140 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.36 2jsdA13 LYS 140 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 2jsdA13 LYS 140 HD2 -0.02 0.03 0.00 -0.04 1.69 1.67 2jsdA13 LYS 140 HD3 -0.04 -0.01 -0.28 -0.04 1.68 1.30 2jsdA13 LYS 140 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2jsdA13 LYS 140 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 2jsdA13 ALA 141 H -0.03 0.53 -0.30 -0.55 8.40 8.06 2jsdA13 ALA 141 HA -0.09 0.01 0.52 -0.75 4.34 4.03 2jsdA13 ALA 141 HB3 0.04 -0.02 0.14 -0.04 1.41 1.53 2jsdA13 VAL 142 H -0.03 0.62 -0.12 -0.55 8.24 8.16 2jsdA13 VAL 142 HA -0.01 -0.01 0.48 -0.75 4.13 3.83 2jsdA13 VAL 142 HB 0.20 -0.04 0.01 -0.04 2.12 2.26 2jsdA13 VAL 142 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.92 2jsdA13 VAL 142 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 2jsdA13 GLU 143 H -0.08 0.46 -0.22 -0.55 8.60 8.21 2jsdA13 GLU 143 HA -0.05 0.01 0.31 -0.75 4.29 3.81 2jsdA13 GLU 143 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.08 2jsdA13 GLU 143 HB3 -0.07 0.09 0.17 -0.04 1.99 2.14 2jsdA13 GLU 143 HG2 -0.09 -0.04 0.12 -0.04 2.34 2.28 2jsdA13 GLU 143 HG3 -0.16 0.04 0.06 -0.04 2.34 2.24 2jsdA13 MET 144 H -0.32 0.31 -0.43 -0.55 8.47 7.49 2jsdA13 MET 144 HA -0.31 0.07 0.34 -0.75 4.52 3.87 2jsdA13 MET 144 HB2 -2.10 0.08 0.09 -0.04 2.15 0.18 2jsdA13 MET 144 HB3 -1.23 -0.02 0.06 -0.04 2.03 0.80 2jsdA13 MET 144 HG2 -0.34 -0.02 0.02 -0.04 2.63 2.24 2jsdA13 MET 144 HG3 -0.50 0.21 0.14 -0.04 2.56 2.37 2jsdA13 MET 144 HE3 -0.10 0.02 -0.04 -0.04 2.10 1.93 2jsdA13 ALA 145 H -0.18 0.33 -0.09 -0.55 8.40 7.91 2jsdA13 ALA 145 HA 0.23 0.02 0.48 -0.75 4.34 4.32 2jsdA13 ALA 145 HB3 0.25 0.02 0.04 -0.04 1.41 1.68 2jsdA13 LEU 146 H 0.14 0.49 -0.20 -0.55 8.37 8.24 2jsdA13 LEU 146 HA 0.53 0.06 0.49 -0.75 4.35 4.67 2jsdA13 LEU 146 HB2 0.09 0.12 0.13 -0.04 1.64 1.94 2jsdA13 LEU 146 HB3 0.31 -0.01 0.05 -0.04 1.64 1.95 2jsdA13 LEU 146 HG 0.11 0.18 -0.05 -0.04 1.64 1.83 2jsdA13 LEU 146 HD13 -0.15 -0.01 -0.15 -0.04 0.93 0.59 2jsdA13 LEU 146 HD23 -0.85 -0.01 -0.12 -0.04 0.89 -0.13 2jsdA13 GLN 147 H 0.05 0.50 -0.02 -0.55 8.47 8.45 2jsdA13 GLN 147 HA 0.05 0.03 0.37 -0.75 4.36 4.05 2jsdA13 GLN 147 HB2 -0.03 0.04 0.13 -0.04 2.15 2.26 2jsdA13 GLN 147 HB3 -0.06 0.09 0.14 -0.04 2.02 2.15 2jsdA13 GLN 147 HG2 -0.04 -0.02 -0.03 -0.04 2.40 2.27 2jsdA13 GLN 147 HG3 -0.04 0.02 -0.16 -0.04 2.39 2.16 2jsdA13 GLN 147 HE21 -0.03 -0.06 0.03 -0.04 6.97 6.86 2jsdA13 GLN 147 HE22 -0.03 0.07 -0.12 -0.04 7.69 7.57 2jsdA13 ALA 148 H -0.02 0.42 -0.32 -0.55 8.40 7.93 2jsdA13 ALA 148 HA -0.09 0.02 0.50 -0.75 4.34 4.01 2jsdA13 ALA 148 HB3 -0.38 0.03 0.11 -0.04 1.41 1.14 2jsdA13 TRP 149 H 0.16 0.36 -0.23 -0.55 7.97 7.70 2jsdA13 TRP 149 HA 0.08 0.01 0.55 -0.75 4.62 4.51 2jsdA13 TRP 149 HB2 0.33 0.14 0.12 -0.04 3.23 3.78 2jsdA13 TRP 149 HB3 0.05 0.00 0.01 -0.04 3.23 3.25 2jsdA13 TRP 149 HD1 0.50 0.10 0.04 -0.04 7.22 7.81 2jsdA13 TRP 149 HE1 0.39 0.05 0.06 -0.04 10.20 10.66 2jsdA13 TRP 149 HE3 0.13 0.02 -0.02 -0.04 7.59 7.69 2jsdA13 TRP 149 HZ2 0.22 0.15 0.01 -0.04 7.44 7.78 2jsdA13 TRP 149 HZ3 0.13 0.13 -0.00 -0.04 7.13 7.34 2jsdA13 TRP 149 HH2 0.13 -0.12 0.02 -0.04 7.19 7.18 2jsdA13 SER 150 H 0.17 0.48 0.04 -0.55 8.46 8.61 2jsdA13 SER 150 HA -0.07 0.25 0.58 -0.75 4.49 4.50 2jsdA13 SER 150 HB2 -0.05 0.07 0.21 -0.04 3.95 4.14 2jsdA13 SER 150 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.93 2jsdA13 SER 151 H 0.01 0.15 -0.62 -0.55 8.46 7.46 2jsdA13 SER 151 HA -0.05 0.07 0.65 -0.75 4.49 4.40 2jsdA13 SER 151 HB2 -0.09 0.17 0.13 -0.04 3.95 4.12 2jsdA13 SER 151 HB3 -0.18 -0.05 -0.06 -0.04 3.93 3.60 2jsdA13 ALA 152 H 0.06 0.18 -0.08 -0.55 8.40 8.01 2jsdA13 ALA 152 HA 0.06 -0.01 0.38 -0.75 4.34 4.00 2jsdA13 ALA 152 HB3 0.21 0.01 0.15 -0.04 1.41 1.73 2jsdA13 VAL 153 H 0.03 0.36 -0.26 -0.55 8.24 7.82 2jsdA13 VAL 153 HA 0.01 0.10 0.44 -0.75 4.13 3.93 2jsdA13 VAL 153 HB -0.04 0.09 -0.28 -0.04 2.12 1.86 2jsdA13 VAL 153 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 2jsdA13 VAL 153 HG23 -0.08 -0.03 -0.28 -0.04 0.95 0.52 2jsdA13 PRO 154 HA -0.06 0.11 0.59 -0.51 4.44 4.56 2jsdA13 PRO 154 HB2 -0.02 0.01 0.08 -0.04 2.28 2.31 2jsdA13 PRO 154 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2jsdA13 PRO 154 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 2jsdA13 PRO 154 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 2jsdA13 PRO 154 HD2 0.01 0.10 0.11 -0.04 3.68 3.87 2jsdA13 PRO 154 HD3 0.00 0.11 0.09 -0.04 3.65 3.81 2jsdA13 LEU 155 H -0.17 0.50 0.28 -0.55 8.37 8.43 2jsdA13 LEU 155 HA -0.21 0.06 0.27 -0.75 4.35 3.72 2jsdA13 LEU 155 HB2 -0.63 0.09 0.16 -0.04 1.64 1.23 2jsdA13 LEU 155 HB3 -0.67 0.03 -0.25 -0.04 1.64 0.71 2jsdA13 LEU 155 HG -0.51 0.04 -0.26 -0.04 1.64 0.87 2jsdA13 LEU 155 HD13 -1.50 -0.03 -0.33 -0.04 0.93 -0.97 2jsdA13 LEU 155 HD23 -1.03 -0.02 -0.16 -0.04 0.89 -0.35 2jsdA13 SER 156 H -0.28 0.79 0.24 -0.55 8.46 8.67 2jsdA13 SER 156 HA -0.15 0.10 0.79 -0.75 4.49 4.49 2jsdA13 SER 156 HB2 -0.08 -0.04 0.02 -0.04 3.95 3.81 2jsdA13 SER 156 HB3 -0.04 -0.02 -0.10 -0.04 3.93 3.73 2jsdA13 PHE 157 H 0.08 0.20 0.12 -0.55 8.34 8.19 2jsdA13 PHE 157 HA 0.03 0.22 0.86 -0.75 4.62 4.97 2jsdA13 PHE 157 HB2 -0.04 -0.05 0.14 -0.04 3.15 3.16 2jsdA13 PHE 157 HB3 -0.03 0.00 -0.06 -0.04 3.06 2.93 2jsdA13 PHE 157 HD2 0.03 -0.01 -0.03 -0.04 7.28 7.23 2jsdA13 PHE 157 HE2 0.13 0.04 -0.04 -0.04 7.38 7.47 2jsdA13 PHE 157 HZ -0.20 0.00 -0.12 -0.04 7.32 6.96 2jsdA13 VAL 158 H 0.18 0.88 0.37 -0.55 8.24 9.12 2jsdA13 VAL 158 HA 0.02 0.11 0.84 -0.75 4.13 4.34 2jsdA13 VAL 158 HB 0.02 -0.01 -0.03 -0.04 2.12 2.05 2jsdA13 VAL 158 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 2jsdA13 VAL 158 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2jsdA13 ARG 159 H -0.03 0.19 0.10 -0.55 8.46 8.17 2jsdA13 ARG 159 HA 0.04 0.14 0.96 -0.75 4.34 4.73 2jsdA13 ARG 159 HB2 -0.05 0.05 -0.04 -0.04 1.90 1.82 2jsdA13 ARG 159 HB3 -0.21 0.00 -0.06 -0.04 1.80 1.49 2jsdA13 ARG 159 HG2 -0.04 -0.01 0.09 -0.04 1.67 1.67 2jsdA13 ARG 159 HG3 -0.05 -0.01 -0.04 -0.04 1.67 1.53 2jsdA13 ARG 159 HD2 -0.18 0.01 -0.07 -0.04 3.22 2.94 2jsdA13 ARG 159 HD3 -0.09 0.02 0.01 -0.04 3.22 3.12 2jsdA13 ILE 160 H 0.03 0.65 0.28 -0.55 8.25 8.66 2jsdA13 ILE 160 HA 0.01 0.02 0.66 -0.75 4.18 4.12 2jsdA13 ILE 160 HB 0.01 -0.02 -0.01 -0.04 1.89 1.83 2jsdA13 ILE 160 HG12 0.01 -0.00 -0.12 -0.04 1.49 1.34 2jsdA13 ILE 160 HG13 0.01 -0.02 0.00 -0.04 1.21 1.17 2jsdA13 ILE 160 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.84 2jsdA13 ILE 160 HD13 0.00 -0.01 -0.60 -0.04 0.88 0.23 2jsdA13 ASN 161 H 0.01 0.12 0.17 -0.55 8.53 8.28 2jsdA13 ASN 161 HA 0.01 0.17 0.72 -0.75 4.76 4.91 2jsdA13 ASN 161 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 2jsdA13 ASN 161 HB3 0.01 0.00 0.07 -0.04 2.79 2.83 2jsdA13 ASN 161 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 2jsdA13 ASN 161 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 2jsdA13 SER 162 H 0.01 0.12 -0.03 -0.55 8.46 8.02 2jsdA13 SER 162 HA 0.01 0.16 0.78 -0.75 4.49 4.69 2jsdA13 SER 162 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.84 2jsdA13 SER 162 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2jsdA13 GLY 163 H 0.01 0.13 0.11 -0.55 8.43 8.13 2jsdA13 GLY 163 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 2jsdA13 GLY 163 HA3 0.00 0.15 0.72 -0.51 4.01 4.37 2jsdA13 GLU 164 H -0.00 0.15 0.13 -0.55 8.60 8.33 2jsdA13 GLU 164 HA -0.00 0.12 0.71 -0.75 4.29 4.37 2jsdA13 GLU 164 HB2 -0.00 -0.06 -0.02 -0.04 2.09 1.96 2jsdA13 GLU 164 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 2jsdA13 GLU 164 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.22 2jsdA13 GLU 164 HG3 -0.01 0.10 0.00 -0.04 2.34 2.40 2jsdA13 ALA 165 H -0.01 0.17 0.02 -0.55 8.40 8.04 2jsdA13 ALA 165 HA -0.03 0.18 0.67 -0.75 4.34 4.40 2jsdA13 ALA 165 HB3 -0.03 -0.03 -0.34 -0.04 1.41 0.97 2jsdA13 ASP 166 H -0.13 0.24 0.17 -0.55 8.40 8.13 2jsdA13 ASP 166 HA -0.05 0.23 0.69 -0.75 4.63 4.75 2jsdA13 ASP 166 HB2 -0.15 -0.13 0.16 -0.04 2.71 2.55 2jsdA13 ASP 166 HB3 -0.24 0.05 0.11 -0.04 2.70 2.58 2jsdA13 ILE 167 H -0.21 0.33 0.18 -0.55 8.25 7.99 2jsdA13 ILE 167 HA -0.17 0.29 0.76 -0.75 4.18 4.30 2jsdA13 ILE 167 HB -1.05 -0.14 0.07 -0.04 1.89 0.73 2jsdA13 ILE 167 HG12 -0.40 0.17 -0.17 -0.04 1.49 1.05 2jsdA13 ILE 167 HG13 -0.58 -0.07 -0.20 -0.04 1.21 0.33 2jsdA13 ILE 167 HG23 -0.50 0.04 -0.09 -0.04 0.93 0.35 2jsdA13 ILE 167 HD13 -0.93 -0.02 -0.17 -0.04 0.88 -0.29 2jsdA13 MET 168 H -0.06 0.30 0.01 -0.55 8.47 8.17 2jsdA13 MET 168 HA 0.03 0.19 0.81 -0.75 4.52 4.80 2jsdA13 MET 168 HB2 -0.00 0.01 0.09 -0.04 2.15 2.20 2jsdA13 MET 168 HB3 0.02 0.01 -0.06 -0.04 2.03 1.96 2jsdA13 MET 168 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.53 2jsdA13 MET 168 HG3 -0.02 0.10 -0.11 -0.04 2.56 2.49 2jsdA13 MET 168 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2jsdA13 ILE 169 H 0.06 0.53 0.38 -0.55 8.25 8.68 2jsdA13 ILE 169 HA 0.08 0.41 1.05 -0.75 4.18 4.97 2jsdA13 ILE 169 HB 0.26 -0.00 0.07 -0.04 1.89 2.17 2jsdA13 ILE 169 HG12 0.03 -0.14 0.16 -0.04 1.49 1.51 2jsdA13 ILE 169 HG13 0.10 -0.03 -0.03 -0.04 1.21 1.20 2jsdA13 ILE 169 HG23 0.35 0.01 -0.16 -0.04 0.93 1.09 2jsdA13 ILE 169 HD13 0.15 0.01 -0.16 -0.04 0.88 0.85 2jsdA13 SER 170 H 0.02 0.50 0.34 -0.55 8.46 8.78 2jsdA13 SER 170 HA 0.08 0.03 0.74 -0.75 4.49 4.59 2jsdA13 SER 170 HB2 0.03 -0.02 -0.04 -0.04 3.95 3.88 2jsdA13 SER 170 HB3 0.04 0.06 -0.33 -0.04 3.93 3.65 2jsdA13 PHE 171 H 0.18 0.21 0.04 -0.55 8.34 8.21 2jsdA13 PHE 171 HA 0.06 0.28 0.91 -0.75 4.62 5.11 2jsdA13 PHE 171 HB2 0.01 0.03 -0.05 -0.04 3.15 3.10 2jsdA13 PHE 171 HB3 0.01 0.01 -0.06 -0.04 3.06 2.98 2jsdA13 PHE 171 HD2 -0.08 0.05 -0.47 -0.04 7.28 6.74 2jsdA13 PHE 171 HE2 -0.72 0.04 -0.10 -0.04 7.38 6.56 2jsdA13 PHE 171 HZ -0.80 -0.03 -0.08 -0.04 7.32 6.37 2jsdA13 GLU 172 H 0.07 0.48 0.25 -0.55 8.60 8.86 2jsdA13 GLU 172 HA 0.12 0.16 0.68 -0.75 4.29 4.49 2jsdA13 GLU 172 HB2 -0.01 0.02 -0.09 -0.04 2.09 1.96 2jsdA13 GLU 172 HB3 0.13 0.02 -0.11 -0.04 1.99 1.99 2jsdA13 GLU 172 HG2 0.01 -0.04 -0.31 -0.04 2.34 1.96 2jsdA13 GLU 172 HG3 -0.10 0.07 -0.11 -0.04 2.34 2.16 2jsdA13 ASN 173 H 0.21 0.30 0.02 -0.55 8.53 8.51 2jsdA13 ASN 173 HA 0.14 -0.03 0.88 -0.75 4.76 5.00 2jsdA13 ASN 173 HB2 0.09 0.00 -0.01 -0.04 2.88 2.92 2jsdA13 ASN 173 HB3 0.09 0.03 -0.26 -0.04 2.79 2.61 2jsdA13 ASN 173 HD21 0.11 -0.11 0.04 -0.04 7.03 7.03 2jsdA13 ASN 173 HD22 0.09 0.04 0.05 -0.04 7.74 7.87 2jsdA13 GLY 174 H 0.37 0.07 0.10 -0.55 8.43 8.42 2jsdA13 GLY 174 HA2 0.26 0.02 0.23 -0.51 4.01 4.00 2jsdA13 GLY 174 HA3 0.16 0.08 0.54 -0.51 4.01 4.29 2jsdA13 ASP 175 H 0.09 0.16 0.21 -0.55 8.40 8.30 2jsdA13 ASP 175 HA -0.14 0.02 0.66 -0.75 4.63 4.42 2jsdA13 ASP 175 HB2 -0.05 -0.07 0.07 -0.04 2.71 2.62 2jsdA13 ASP 175 HB3 -0.03 0.05 0.15 -0.04 2.70 2.83 2jsdA13 HIS 176 H -0.39 0.05 0.15 -0.55 8.41 7.67 2jsdA13 HIS 176 HA 0.00 0.14 0.53 -0.75 4.63 4.55 2jsdA13 HIS 176 HB2 -0.07 0.02 0.06 -0.04 3.26 3.24 2jsdA13 HIS 176 HB3 0.06 0.04 -0.29 -0.04 3.20 2.97 2jsdA13 HIS 176 HD2 -0.30 0.04 -0.23 -0.04 6.97 6.43 2jsdA13 HIS 176 HE1 -1.01 0.02 -0.11 -0.04 7.75 6.61 2jsdA13 GLY 177 H -0.13 0.02 0.09 -0.55 8.43 7.87 2jsdA13 GLY 177 HA2 -0.06 0.01 0.26 -0.51 4.01 3.70 2jsdA13 GLY 177 HA3 -0.01 0.18 0.46 -0.51 4.01 4.12 2jsdA13 ASP 178 H -0.27 0.07 0.09 -0.55 8.40 7.74 2jsdA13 ASP 178 HA -0.20 0.07 0.25 -0.75 4.63 4.00 2jsdA13 ASP 178 HB2 -0.67 -0.01 -0.02 -0.04 2.71 1.98 2jsdA13 ASP 178 HB3 0.05 0.24 0.10 -0.04 2.70 3.05 2jsdA13 SER 179 H -0.42 0.19 0.04 -0.55 8.46 7.72 2jsdA13 SER 179 HA -0.22 0.06 0.40 -0.75 4.49 3.98 2jsdA13 SER 179 HB2 -0.34 0.04 0.08 -0.04 3.95 3.69 2jsdA13 SER 179 HB3 -0.15 0.03 0.18 -0.04 3.93 3.95 2jsdA13 TYR 180 H -0.44 0.23 -1.15 -0.55 8.29 6.38 2jsdA13 TYR 180 HA -0.18 0.11 0.33 -0.75 4.56 4.07 2jsdA13 TYR 180 HB2 -0.50 0.02 0.09 -0.04 3.06 2.62 2jsdA13 TYR 180 HB3 -0.23 0.06 0.12 -0.04 2.98 2.90 2jsdA13 TYR 180 HD2 -0.30 0.06 -0.16 -0.04 7.15 6.72 2jsdA13 TYR 180 HE2 -0.17 0.02 -0.11 -0.04 6.85 6.55 2jsdA13 PRO 181 HA -0.37 0.04 0.47 -0.51 4.44 4.07 2jsdA13 PRO 181 HB2 -0.04 -0.01 -0.16 -0.04 2.28 2.03 2jsdA13 PRO 181 HB3 -0.19 -0.11 0.12 -0.04 2.02 1.79 2jsdA13 PRO 181 HG2 -0.03 0.14 -0.10 -0.04 2.03 2.00 2jsdA13 PRO 181 HG3 -0.07 -0.03 0.00 -0.04 2.03 1.90 2jsdA13 PRO 181 HD2 -0.08 0.13 -0.04 -0.04 3.68 3.66 2jsdA13 PRO 181 HD3 -0.16 0.12 0.09 -0.04 3.65 3.66 2jsdA13 PHE 182 H 0.13 0.39 0.02 -0.55 8.34 8.32 2jsdA13 PHE 182 HA 0.12 0.22 0.56 -0.75 4.62 4.77 2jsdA13 PHE 182 HB2 0.16 -0.18 0.19 -0.04 3.15 3.28 2jsdA13 PHE 182 HB3 0.11 -0.09 0.18 -0.04 3.06 3.22 2jsdA13 PHE 182 HD2 0.16 0.01 -0.19 -0.04 7.28 7.22 2jsdA13 PHE 182 HE2 -0.11 -0.04 -0.30 -0.04 7.38 6.89 2jsdA13 PHE 182 HZ -0.09 -0.04 -0.80 -0.04 7.32 6.35 2jsdA13 ASP 183 H 0.27 0.22 0.10 -0.55 8.40 8.44 2jsdA13 ASP 183 HA 0.10 0.13 0.75 -0.75 4.63 4.86 2jsdA13 ASP 183 HB2 0.06 -0.01 0.07 -0.04 2.71 2.79 2jsdA13 ASP 183 HB3 0.09 0.06 -0.26 -0.04 2.70 2.54 2jsdA13 GLY 184 H 0.12 -0.10 0.04 -0.55 8.43 7.95 2jsdA13 GLY 184 HA2 0.05 -0.08 0.32 -0.51 4.01 3.79 2jsdA13 GLY 184 HA3 0.04 0.13 0.49 -0.51 4.01 4.16 2jsdA13 PRO 185 HA -0.04 0.02 0.28 -0.51 4.44 4.19 2jsdA13 PRO 185 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 2jsdA13 PRO 185 HB3 0.00 0.20 0.19 -0.04 2.02 2.37 2jsdA13 PRO 185 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 2jsdA13 PRO 185 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 2jsdA13 PRO 185 HD2 0.02 0.09 0.25 -0.04 3.68 4.00 2jsdA13 PRO 185 HD3 0.02 0.10 0.22 -0.04 3.65 3.94 2jsdA13 ARG 186 H -0.09 0.01 0.07 -0.55 8.46 7.90 2jsdA13 ARG 186 HA -0.12 -0.01 0.24 -0.75 4.34 3.69 2jsdA13 ARG 186 HB2 0.00 0.23 0.04 -0.04 1.90 2.13 2jsdA13 ARG 186 HB3 0.00 -0.18 0.18 -0.04 1.80 1.77 2jsdA13 ARG 186 HG2 0.05 0.00 0.01 -0.04 1.67 1.69 2jsdA13 ARG 186 HG3 0.10 -0.02 0.03 -0.04 1.67 1.75 2jsdA13 ARG 186 HD2 0.02 -0.10 -0.33 -0.04 3.22 2.77 2jsdA13 ARG 186 HD3 0.02 0.04 -0.11 -0.04 3.22 3.13 2jsdA13 GLY 187 H -0.04 0.05 0.07 -0.55 8.43 7.96 2jsdA13 GLY 187 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 2jsdA13 GLY 187 HA3 -0.01 0.06 0.23 -0.51 4.01 3.78 2jsdA13 THR 188 H 0.02 0.17 0.11 -0.55 8.28 8.03 2jsdA13 THR 188 HA 0.04 -0.01 0.43 -0.75 4.39 4.08 2jsdA13 THR 188 HB 0.16 -0.03 0.12 -0.04 4.32 4.54 2jsdA13 THR 188 HG23 0.20 0.02 -0.19 -0.04 1.22 1.21 2jsdA13 LEU 189 H -0.01 0.12 0.23 -0.55 8.37 8.17 2jsdA13 LEU 189 HA -0.12 0.11 0.55 -0.75 4.35 4.13 2jsdA13 LEU 189 HB2 0.05 -0.02 0.09 -0.04 1.64 1.72 2jsdA13 LEU 189 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 2jsdA13 LEU 189 HG -0.22 0.14 0.04 -0.04 1.64 1.57 2jsdA13 LEU 189 HD13 -0.38 -0.02 -0.03 -0.04 0.93 0.46 2jsdA13 LEU 189 HD23 -1.07 0.00 -0.25 -0.04 0.89 -0.47 2jsdA13 ALA 190 H 0.12 0.10 0.07 -0.55 8.40 8.14 2jsdA13 ALA 190 HA 0.22 0.11 0.74 -0.75 4.34 4.65 2jsdA13 ALA 190 HB3 0.10 0.02 -0.12 -0.04 1.41 1.36 2jsdA13 HIS 191 H -0.19 0.58 0.26 -0.55 8.41 8.52 2jsdA13 HIS 191 HA -0.17 -0.01 0.33 -0.75 4.63 4.03 2jsdA13 HIS 191 HB2 -0.12 0.01 0.13 -0.04 3.26 3.24 2jsdA13 HIS 191 HB3 -0.00 -0.02 -0.26 -0.04 3.20 2.88 2jsdA13 HIS 191 HD2 -0.20 -0.07 -0.14 -0.04 6.97 6.50 2jsdA13 HIS 191 HE1 -0.14 -0.04 -0.21 -0.04 7.75 7.32 2jsdA13 ALA 192 H -0.51 0.14 0.12 -0.55 8.40 7.60 2jsdA13 ALA 192 HA -0.44 0.11 0.81 -0.75 4.34 4.07 2jsdA13 ALA 192 HB3 -0.36 -0.00 -0.04 -0.04 1.41 0.97 2jsdA13 PHE 193 H 0.04 0.37 -0.01 -0.55 8.34 8.19 2jsdA13 PHE 193 HA -0.06 0.03 0.66 -0.75 4.62 4.49 2jsdA13 PHE 193 HB2 -0.10 0.19 0.14 -0.04 3.15 3.34 2jsdA13 PHE 193 HB3 -0.02 -0.06 0.03 -0.04 3.06 2.97 2jsdA13 PHE 193 HD2 -0.09 0.08 -0.07 -0.04 7.28 7.16 2jsdA13 PHE 193 HE2 0.20 -0.04 -0.08 -0.04 7.38 7.42 2jsdA13 PHE 193 HZ 0.19 -0.05 -0.04 -0.04 7.32 7.38 2jsdA13 ALA 194 H 0.10 0.01 0.06 -0.55 8.40 8.03 2jsdA13 ALA 194 HA 0.07 0.37 0.45 -0.75 4.34 4.47 2jsdA13 ALA 194 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 2jsdA13 PRO 195 HA -0.02 0.11 0.43 -0.51 4.44 4.45 2jsdA13 PRO 195 HB2 -1.06 0.12 -0.21 -0.04 2.28 1.09 2jsdA13 PRO 195 HB3 -0.50 0.21 -0.09 -0.04 2.02 1.60 2jsdA13 PRO 195 HG2 -0.29 -0.09 -0.05 -0.04 2.03 1.56 2jsdA13 PRO 195 HG3 -0.28 0.13 -0.13 -0.04 2.03 1.72 2jsdA13 PRO 195 HD2 -0.07 0.04 0.15 -0.04 3.68 3.75 2jsdA13 PRO 195 HD3 -0.02 0.18 -0.22 -0.04 3.65 3.54 2jsdA13 GLY 196 H -0.29 0.36 0.14 -0.55 8.43 8.09 2jsdA13 GLY 196 HA2 -0.22 0.08 0.38 -0.51 4.01 3.73 2jsdA13 GLY 196 HA3 -0.07 -0.03 0.30 -0.51 4.01 3.70 2jsdA13 GLU 197 H -0.04 0.06 0.10 -0.55 8.60 8.17 2jsdA13 GLU 197 HA 0.02 0.17 0.24 -0.75 4.29 3.98 2jsdA13 GLU 197 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 2jsdA13 GLU 197 HB3 -0.02 0.08 0.10 -0.04 1.99 2.11 2jsdA13 GLU 197 HG2 -0.02 -0.09 0.16 -0.04 2.34 2.36 2jsdA13 GLU 197 HG3 -0.01 0.04 0.11 -0.04 2.34 2.44 2jsdA13 GLY 198 H -0.03 0.05 0.14 -0.55 8.43 8.04 2jsdA13 GLY 198 HA2 -0.04 0.10 0.35 -0.51 4.01 3.92 2jsdA13 GLY 198 HA3 -0.05 -0.05 0.40 -0.51 4.01 3.80 2jsdA13 LEU 199 H -0.20 0.01 0.05 -0.55 8.37 7.69 2jsdA13 LEU 199 HA -0.35 0.17 0.54 -0.75 4.35 3.95 2jsdA13 LEU 199 HB2 -1.03 -0.04 0.03 -0.04 1.64 0.55 2jsdA13 LEU 199 HB3 -1.35 0.06 0.10 -0.04 1.64 0.41 2jsdA13 LEU 199 HG -0.16 0.02 -0.06 -0.04 1.64 1.40 2jsdA13 LEU 199 HD13 -0.05 -0.03 0.04 -0.04 0.93 0.85 2jsdA13 LEU 199 HD23 0.05 0.01 -0.00 -0.04 0.89 0.91 2jsdA13 GLY 200 H -0.17 -0.16 -0.69 -0.55 8.43 6.85 2jsdA13 GLY 200 HA2 0.09 0.05 0.18 -0.51 4.01 3.82 2jsdA13 GLY 200 HA3 0.01 -0.09 -0.24 -0.51 4.01 3.19 2jsdA13 GLY 201 H 0.17 0.47 -0.08 -0.55 8.43 8.44 2jsdA13 GLY 201 HA2 0.13 0.05 0.23 -0.51 4.01 3.92 2jsdA13 GLY 201 HA3 0.15 0.09 0.49 -0.51 4.01 4.24 2jsdA13 ASP 202 H -0.11 0.46 -0.55 -0.55 8.40 7.65 2jsdA13 ASP 202 HA -0.07 0.01 0.62 -0.75 4.63 4.44 2jsdA13 ASP 202 HB2 -0.22 0.01 0.15 -0.04 2.71 2.61 2jsdA13 ASP 202 HB3 -0.05 -0.05 0.08 -0.04 2.70 2.64 2jsdA13 THR 203 H -0.07 0.66 0.39 -0.55 8.28 8.71 2jsdA13 THR 203 HA -0.45 0.10 0.90 -0.75 4.39 4.19 2jsdA13 THR 203 HB -0.03 0.01 0.09 -0.04 4.32 4.35 2jsdA13 THR 203 HG23 -0.61 -0.03 -0.28 -0.04 1.22 0.25 2jsdA13 HIS 204 H -0.65 0.71 0.38 -0.55 8.41 8.30 2jsdA13 HIS 204 HA -0.26 0.08 0.79 -0.75 4.63 4.48 2jsdA13 HIS 204 HB2 -0.39 0.06 0.06 -0.04 3.26 2.96 2jsdA13 HIS 204 HB3 -0.25 -0.07 -0.10 -0.04 3.20 2.74 2jsdA13 HIS 204 HD2 -0.10 0.06 -0.54 -0.04 6.97 6.35 2jsdA13 HIS 204 HE1 0.37 -0.01 -0.15 -0.04 7.75 7.92 2jsdA13 PHE 205 H -0.20 0.51 0.32 -0.55 8.34 8.42 2jsdA13 PHE 205 HA -0.09 0.08 0.90 -0.75 4.62 4.76 2jsdA13 PHE 205 HB2 -1.65 0.06 0.12 -0.04 3.15 1.65 2jsdA13 PHE 205 HB3 -0.72 0.02 -0.01 -0.04 3.06 2.31 2jsdA13 PHE 205 HD2 -0.55 0.08 -0.04 -0.04 7.28 6.73 2jsdA13 PHE 205 HE2 -0.15 0.01 -0.17 -0.04 7.38 7.03 2jsdA13 PHE 205 HZ -0.15 0.03 -0.14 -0.04 7.32 7.01 2jsdA13 ASP 206 H 0.05 0.46 0.25 -0.55 8.40 8.61 2jsdA13 ASP 206 HA -1.13 0.07 0.61 -0.75 4.63 3.42 2jsdA13 ASP 206 HB2 -0.52 0.12 0.05 -0.04 2.71 2.32 2jsdA13 ASP 206 HB3 -0.04 0.03 0.16 -0.04 2.70 2.81 2jsdA13 ASN 207 H -0.10 0.60 0.39 -0.55 8.53 8.87 2jsdA13 ASN 207 HA 0.35 0.10 0.63 -0.75 4.76 5.08 2jsdA13 ASN 207 HB2 0.19 -0.01 -0.04 -0.04 2.88 2.98 2jsdA13 ASN 207 HB3 0.09 0.02 -0.06 -0.04 2.79 2.80 2jsdA13 ASN 207 HD21 0.15 -0.00 0.16 -0.04 7.03 7.30 2jsdA13 ASN 207 HD22 0.08 -0.03 0.08 -0.04 7.74 7.82 2jsdA13 ALA 208 H -0.02 0.05 -0.15 -0.55 8.40 7.73 2jsdA13 ALA 208 HA 0.04 0.08 0.34 -0.75 4.34 4.04 2jsdA13 ALA 208 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 2jsdA13 GLU 209 H 0.05 0.25 -0.54 -0.55 8.60 7.81 2jsdA13 GLU 209 HA -0.04 0.09 0.65 -0.75 4.29 4.23 2jsdA13 GLU 209 HB2 -0.23 -0.03 0.06 -0.04 2.09 1.86 2jsdA13 GLU 209 HB3 -0.15 -0.08 0.01 -0.04 1.99 1.73 2jsdA13 GLU 209 HG2 -0.08 0.08 -0.09 -0.04 2.34 2.21 2jsdA13 GLU 209 HG3 -0.67 0.01 -0.12 -0.04 2.34 1.52 2jsdA13 LYS 210 H -0.11 0.13 0.16 -0.55 8.42 8.05 2jsdA13 LYS 210 HA -0.05 0.13 0.65 -0.75 4.32 4.30 2jsdA13 LYS 210 HB2 -0.10 -0.03 0.06 -0.04 1.87 1.75 2jsdA13 LYS 210 HB3 -0.03 0.05 0.05 -0.04 1.79 1.82 2jsdA13 LYS 210 HG2 -0.00 0.08 -0.18 -0.04 1.46 1.32 2jsdA13 LYS 210 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 2jsdA13 LYS 210 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 2jsdA13 LYS 210 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2jsdA13 LYS 210 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2jsdA13 LYS 210 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 2jsdA13 TRP 211 H 0.13 0.14 0.24 -0.55 7.97 7.93 2jsdA13 TRP 211 HA 0.12 0.25 0.70 -0.75 4.62 4.94 2jsdA13 TRP 211 HB2 -0.00 -0.09 0.04 -0.04 3.23 3.14 2jsdA13 TRP 211 HB3 0.05 0.00 0.03 -0.04 3.23 3.27 2jsdA13 TRP 211 HD1 0.02 -0.05 0.12 -0.04 7.22 7.26 2jsdA13 TRP 211 HE1 0.11 0.41 0.09 -0.04 10.20 10.77 2jsdA13 TRP 211 HE3 0.12 -0.01 -0.13 -0.04 7.59 7.54 2jsdA13 TRP 211 HZ2 0.03 0.16 0.08 -0.04 7.44 7.67 2jsdA13 TRP 211 HZ3 0.11 -0.02 -0.27 -0.04 7.13 6.91 2jsdA13 TRP 211 HH2 0.05 -0.00 -0.15 -0.04 7.19 7.05 2jsdA13 THR 212 H 0.30 0.71 0.34 -0.55 8.28 9.08 2jsdA13 THR 212 HA 0.13 0.17 0.47 -0.75 4.39 4.40 2jsdA13 THR 212 HB 0.05 0.18 -0.22 -0.04 4.32 4.29 2jsdA13 THR 212 HG23 0.06 -0.03 -0.52 -0.04 1.22 0.68 2jsdA13 MET 213 H 0.11 0.16 0.12 -0.55 8.47 8.32 2jsdA13 MET 213 HA 0.19 0.09 0.63 -0.75 4.52 4.67 2jsdA13 MET 213 HB2 0.10 -0.01 0.10 -0.04 2.15 2.31 2jsdA13 MET 213 HB3 0.14 0.13 0.25 -0.04 2.03 2.51 2jsdA13 MET 213 HG2 0.14 -0.04 -0.25 -0.04 2.63 2.44 2jsdA13 MET 213 HG3 0.10 0.06 0.02 -0.04 2.56 2.69 2jsdA13 MET 213 HE3 0.16 0.06 0.09 -0.04 2.10 2.37 2jsdA13 GLY 214 H 0.11 -0.09 -0.11 -0.55 8.43 7.79 2jsdA13 GLY 214 HA2 0.10 0.26 0.71 -0.51 4.01 4.56 2jsdA13 GLY 214 HA3 0.06 -0.10 0.36 -0.51 4.01 3.82 2jsdA13 THR 215 H 0.02 -0.08 0.13 -0.55 8.28 7.81 2jsdA13 THR 215 HA 0.06 0.20 0.64 -0.75 4.39 4.53 2jsdA13 THR 215 HB -0.08 0.07 -0.06 -0.04 4.32 4.21 2jsdA13 THR 215 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 2jsdA13 ASN 216 H -0.04 -0.05 0.16 -0.55 8.53 8.05 2jsdA13 ASN 216 HA -0.11 0.13 0.33 -0.75 4.76 4.35 2jsdA13 ASN 216 HB2 -0.08 0.03 0.01 -0.04 2.88 2.80 2jsdA13 ASN 216 HB3 -0.08 0.07 0.09 -0.04 2.79 2.83 2jsdA13 ASN 216 HD21 -0.03 0.03 0.08 -0.04 7.03 7.06 2jsdA13 ASN 216 HD22 -0.02 0.03 0.08 -0.04 7.74 7.80 2jsdA13 GLY 217 H -0.09 -0.13 -0.06 -0.55 8.43 7.60 2jsdA13 GLY 217 HA2 -0.34 0.15 0.54 -0.51 4.01 3.84 2jsdA13 GLY 217 HA3 -0.14 -0.02 0.09 -0.51 4.01 3.43 2jsdA13 PHE 218 H -0.22 0.58 0.21 -0.55 8.34 8.36 2jsdA13 PHE 218 HA -0.14 0.17 0.69 -0.75 4.62 4.59 2jsdA13 PHE 218 HB2 -0.97 0.08 0.07 -0.04 3.15 2.30 2jsdA13 PHE 218 HB3 -0.47 -0.00 -0.06 -0.04 3.06 2.49 2jsdA13 PHE 218 HD2 -0.92 0.03 0.03 -0.04 7.28 6.38 2jsdA13 PHE 218 HE2 -0.41 -0.03 0.01 -0.04 7.38 6.91 2jsdA13 PHE 218 HZ -0.22 -0.02 0.00 -0.04 7.32 7.04 2jsdA13 ASN 219 H 0.45 0.23 0.04 -0.55 8.53 8.71 2jsdA13 ASN 219 HA 0.28 0.14 0.29 -0.75 4.76 4.71 2jsdA13 ASN 219 HB2 0.32 0.01 0.16 -0.04 2.88 3.34 2jsdA13 ASN 219 HB3 0.21 -0.08 0.02 -0.04 2.79 2.90 2jsdA13 ASN 219 HD21 0.05 0.03 0.05 -0.04 7.03 7.12 2jsdA13 ASN 219 HD22 0.36 0.12 0.00 -0.04 7.74 8.18 2jsdA13 LEU 220 H 0.37 0.68 0.42 -0.55 8.37 9.29 2jsdA13 LEU 220 HA 0.43 0.07 0.19 -0.75 4.35 4.28 2jsdA13 LEU 220 HB2 0.34 0.04 0.15 -0.04 1.64 2.13 2jsdA13 LEU 220 HB3 0.16 -0.02 0.14 -0.04 1.64 1.87 2jsdA13 LEU 220 HG -0.32 0.01 -0.00 -0.04 1.64 1.29 2jsdA13 LEU 220 HD13 -0.20 -0.00 -0.04 -0.04 0.93 0.65 2jsdA13 LEU 220 HD23 -0.11 0.01 -0.17 -0.04 0.89 0.57 2jsdA13 PHE 221 H 0.32 0.13 -0.01 -0.55 8.34 8.23 2jsdA13 PHE 221 HA 0.01 0.08 0.31 -0.75 4.62 4.27 2jsdA13 PHE 221 HB2 0.07 0.08 0.17 -0.04 3.15 3.43 2jsdA13 PHE 221 HB3 0.15 -0.05 0.13 -0.04 3.06 3.25 2jsdA13 PHE 221 HD2 0.08 -0.05 0.00 -0.04 7.28 7.27 2jsdA13 PHE 221 HE2 -0.08 -0.11 -0.16 -0.04 7.38 6.99 2jsdA13 PHE 221 HZ -0.76 0.30 -0.14 -0.04 7.32 6.68 2jsdA13 THR 222 H 0.13 0.08 -0.19 -0.55 8.28 7.75 2jsdA13 THR 222 HA -0.02 0.03 0.31 -0.75 4.39 3.95 2jsdA13 THR 222 HB 0.12 0.05 0.14 -0.04 4.32 4.59 2jsdA13 THR 222 HG23 -0.12 -0.00 0.07 -0.04 1.22 1.12 2jsdA13 VAL 223 H 0.27 0.46 -0.18 -0.55 8.24 8.23 2jsdA13 VAL 223 HA 0.16 0.06 0.47 -0.75 4.13 4.07 2jsdA13 VAL 223 HB 0.40 0.10 0.03 -0.04 2.12 2.62 2jsdA13 VAL 223 HG13 0.37 -0.01 -0.21 -0.04 0.97 1.08 2jsdA13 VAL 223 HG23 0.40 -0.00 -0.07 -0.04 0.95 1.23 2jsdA13 ALA 224 H 0.11 0.68 -0.02 -0.55 8.40 8.62 2jsdA13 ALA 224 HA -0.09 -0.01 0.28 -0.75 4.34 3.77 2jsdA13 ALA 224 HB3 -0.29 0.01 0.02 -0.04 1.41 1.10 2jsdA13 ALA 225 H 0.13 0.60 -0.05 -0.55 8.40 8.54 2jsdA13 ALA 225 HA 0.42 0.05 0.28 -0.75 4.34 4.33 2jsdA13 ALA 225 HB3 0.17 0.01 0.07 -0.04 1.41 1.62 2jsdA13 HIS 226 H 0.34 0.31 -0.28 -0.55 8.41 8.23 2jsdA13 HIS 226 HA 0.40 -0.05 0.39 -0.75 4.63 4.62 2jsdA13 HIS 226 HB2 0.25 0.15 0.09 -0.04 3.26 3.71 2jsdA13 HIS 226 HB3 0.25 0.12 0.14 -0.04 3.20 3.67 2jsdA13 HIS 226 HD2 0.43 -0.01 -0.77 -0.04 6.97 6.58 2jsdA13 HIS 226 HE1 0.15 -0.04 -0.06 -0.04 7.75 7.76 2jsdA13 GLU 227 H 0.28 0.53 -0.08 -0.55 8.60 8.78 2jsdA13 GLU 227 HA 0.34 0.03 0.36 -0.75 4.29 4.26 2jsdA13 GLU 227 HB2 0.09 0.09 -0.00 -0.04 2.09 2.24 2jsdA13 GLU 227 HB3 -0.13 -0.04 -0.11 -0.04 1.99 1.67 2jsdA13 GLU 227 HG2 0.02 0.12 -0.04 -0.04 2.34 2.40 2jsdA13 GLU 227 HG3 -0.07 -0.11 -0.19 -0.04 2.34 1.93 2jsdA13 PHE 228 H 0.34 0.58 -0.25 -0.55 8.34 8.46 2jsdA13 PHE 228 HA 0.10 0.07 0.52 -0.75 4.62 4.56 2jsdA13 PHE 228 HB2 0.49 0.11 0.08 -0.04 3.15 3.78 2jsdA13 PHE 228 HB3 0.09 -0.03 -0.08 -0.04 3.06 3.01 2jsdA13 PHE 228 HD2 0.22 0.03 -0.21 -0.04 7.28 7.28 2jsdA13 PHE 228 HE2 0.07 -0.02 -0.13 -0.04 7.38 7.25 2jsdA13 PHE 228 HZ -0.13 -0.06 -0.10 -0.04 7.32 6.99 2jsdA13 GLY 229 H 0.51 0.45 -0.26 -0.55 8.43 8.58 2jsdA13 GLY 229 HA2 -0.50 -0.04 0.30 -0.51 4.01 3.25 2jsdA13 GLY 229 HA3 0.21 0.13 0.29 -0.51 4.01 4.13 2jsdA13 HIS 230 H 0.34 0.26 -0.71 -0.55 8.41 7.75 2jsdA13 HIS 230 HA -0.03 0.25 0.32 -0.75 4.63 4.42 2jsdA13 HIS 230 HB2 0.08 0.18 0.03 -0.04 3.26 3.51 2jsdA13 HIS 230 HB3 0.02 0.14 -0.36 -0.04 3.20 2.95 2jsdA13 HIS 230 HD2 0.24 0.12 -0.10 -0.04 6.97 7.19 2jsdA13 HIS 230 HE1 0.17 -0.02 0.02 -0.04 7.75 7.88 2jsdA13 ALA 231 H 0.17 0.34 -0.12 -0.55 8.40 8.25 2jsdA13 ALA 231 HA 0.18 0.09 0.13 -0.75 4.34 3.98 2jsdA13 ALA 231 HB3 0.08 0.01 0.13 -0.04 1.41 1.60 2jsdA13 LEU 232 H 0.09 0.17 -0.65 -0.55 8.37 7.44 2jsdA13 LEU 232 HA 0.46 0.03 0.53 -0.75 4.35 4.61 2jsdA13 LEU 232 HB2 -0.07 0.04 0.12 -0.04 1.64 1.69 2jsdA13 LEU 232 HB3 0.10 -0.04 -0.02 -0.04 1.64 1.64 2jsdA13 LEU 232 HG -0.20 0.17 -0.12 -0.04 1.64 1.45 2jsdA13 LEU 232 HD13 -1.15 -0.02 -0.04 -0.04 0.93 -0.32 2jsdA13 LEU 232 HD23 0.07 -0.02 -0.18 -0.04 0.89 0.72 2jsdA13 GLY 233 H 0.00 0.22 0.03 -0.55 8.43 8.13 2jsdA13 GLY 233 HA2 -0.11 0.02 0.43 -0.51 4.01 3.84 2jsdA13 GLY 233 HA3 -0.11 0.03 0.40 -0.51 4.01 3.82 2jsdA13 LEU 234 H -0.07 0.20 0.24 -0.55 8.37 8.20 2jsdA13 LEU 234 HA -0.10 0.09 0.39 -0.75 4.35 3.98 2jsdA13 LEU 234 HB2 -0.09 0.06 -0.07 -0.04 1.64 1.50 2jsdA13 LEU 234 HB3 -0.07 -0.11 0.12 -0.04 1.64 1.54 2jsdA13 LEU 234 HG -0.08 0.02 0.01 -0.04 1.64 1.54 2jsdA13 LEU 234 HD13 -0.01 -0.04 0.02 -0.04 0.93 0.86 2jsdA13 LEU 234 HD23 0.01 0.02 -0.23 -0.04 0.89 0.65 2jsdA13 ALA 235 H -0.22 0.21 0.15 -0.55 8.40 8.00 2jsdA13 ALA 235 HA -0.90 0.11 0.36 -0.75 4.34 3.15 2jsdA13 ALA 235 HB3 -0.30 0.03 0.03 -0.04 1.41 1.13 2jsdA13 HIS 236 H -0.69 0.13 0.11 -0.55 8.41 7.42 2jsdA13 HIS 236 HA -0.16 0.19 0.38 -0.75 4.63 4.28 2jsdA13 HIS 236 HB2 -0.09 -0.05 0.09 -0.04 3.26 3.17 2jsdA13 HIS 236 HB3 -0.12 0.14 0.01 -0.04 3.20 3.19 2jsdA13 HIS 236 HD2 -0.41 0.15 -0.15 -0.04 6.97 6.51 2jsdA13 HIS 236 HE1 0.12 0.04 0.01 -0.04 7.75 7.88 2jsdA13 SER 237 H -0.00 0.27 -0.06 -0.55 8.46 8.12 2jsdA13 SER 237 HA 0.01 0.13 0.56 -0.75 4.49 4.44 2jsdA13 SER 237 HB2 0.08 -0.19 0.06 -0.04 3.95 3.87 2jsdA13 SER 237 HB3 0.06 -0.01 0.02 -0.04 3.93 3.96 2jsdA13 THR 238 H 0.01 0.25 0.09 -0.55 8.28 8.09 2jsdA13 THR 238 HA -0.16 0.10 0.18 -0.75 4.39 3.76 2jsdA13 THR 238 HB 0.03 -0.00 0.13 -0.04 4.32 4.43 2jsdA13 THR 238 HG23 -0.05 0.01 0.07 -0.04 1.22 1.20 2jsdA13 ASP 239 H 0.26 0.53 -0.12 -0.55 8.40 8.52 2jsdA13 ASP 239 HA 0.13 0.23 0.57 -0.75 4.63 4.81 2jsdA13 ASP 239 HB2 0.12 0.00 -0.13 -0.04 2.71 2.66 2jsdA13 ASP 239 HB3 0.09 -0.18 -0.20 -0.04 2.70 2.36 2jsdA13 PRO 240 HA -0.14 0.13 0.42 -0.51 4.44 4.34 2jsdA13 PRO 240 HB2 -0.04 0.03 0.11 -0.04 2.28 2.35 2jsdA13 PRO 240 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2jsdA13 PRO 240 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2jsdA13 PRO 240 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 2jsdA13 PRO 240 HD2 0.04 0.05 0.16 -0.04 3.68 3.89 2jsdA13 PRO 240 HD3 0.05 0.21 0.20 -0.04 3.65 4.07 2jsdA13 SER 241 H 0.01 -0.01 -0.75 -0.55 8.46 7.16 2jsdA13 SER 241 HA -0.06 0.17 0.42 -0.75 4.49 4.27 2jsdA13 SER 241 HB2 -0.00 -0.06 0.03 -0.04 3.95 3.88 2jsdA13 SER 241 HB3 -0.02 -0.05 0.15 -0.04 3.93 3.98 2jsdA13 ALA 242 H 0.01 0.42 0.08 -0.55 8.40 8.36 2jsdA13 ALA 242 HA 0.07 -0.06 0.77 -0.75 4.34 4.36 2jsdA13 ALA 242 HB3 0.15 0.03 0.11 -0.04 1.41 1.66 2jsdA13 LEU 243 H 0.11 -0.01 0.22 -0.55 8.37 8.14 2jsdA13 LEU 243 HA 0.12 0.27 0.84 -0.75 4.35 4.83 2jsdA13 LEU 243 HB2 0.07 0.03 0.05 -0.04 1.64 1.75 2jsdA13 LEU 243 HB3 0.09 -0.09 0.13 -0.04 1.64 1.74 2jsdA13 LEU 243 HG 0.27 0.05 -0.31 -0.04 1.64 1.60 2jsdA13 LEU 243 HD13 0.20 0.03 0.03 -0.04 0.93 1.15 2jsdA13 LEU 243 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.59 2jsdA13 MET 244 H 0.16 -0.07 0.14 -0.55 8.47 8.15 2jsdA13 MET 244 HA -0.13 0.26 0.67 -0.75 4.52 4.57 2jsdA13 MET 244 HB2 0.09 -0.10 0.16 -0.04 2.15 2.26 2jsdA13 MET 244 HB3 -0.08 -0.05 0.17 -0.04 2.03 2.02 2jsdA13 MET 244 HG2 -0.50 -0.04 -0.18 -0.04 2.63 1.86 2jsdA13 MET 244 HG3 -0.20 0.03 0.01 -0.04 2.56 2.36 2jsdA13 MET 244 HE3 0.40 -0.03 0.05 -0.04 2.10 2.48 2jsdA13 TYR 245 H 0.24 -0.11 -0.81 -0.55 8.29 7.05 2jsdA13 TYR 245 HA 0.08 0.20 0.36 -0.75 4.56 4.44 2jsdA13 TYR 245 HB2 0.06 -0.06 0.01 -0.04 3.06 3.03 2jsdA13 TYR 245 HB3 0.09 0.03 -0.09 -0.04 2.98 2.97 2jsdA13 TYR 245 HD2 0.06 -0.04 -0.24 -0.04 7.15 6.90 2jsdA13 TYR 245 HE2 0.04 0.00 -0.36 -0.04 6.85 6.49 2jsdA13 PRO 246 HA -0.06 0.09 0.51 -0.51 4.44 4.47 2jsdA13 PRO 246 HB2 -0.17 0.01 0.09 -0.04 2.28 2.18 2jsdA13 PRO 246 HB3 -0.14 0.01 0.07 -0.04 2.02 1.92 2jsdA13 PRO 246 HG2 -0.39 0.03 0.06 -0.04 2.03 1.69 2jsdA13 PRO 246 HG3 -0.13 0.02 -0.05 -0.04 2.03 1.83 2jsdA13 PRO 246 HD2 -1.08 0.07 -0.04 -0.04 3.68 2.59 2jsdA13 PRO 246 HD3 -0.16 0.04 -0.20 -0.04 3.65 3.29 2jsdA13 THR 247 H 0.17 0.51 0.20 -0.55 8.28 8.61 2jsdA13 THR 247 HA 0.13 -0.02 0.17 -0.75 4.39 3.92 2jsdA13 THR 247 HB 0.29 0.13 0.09 -0.04 4.32 4.80 2jsdA13 THR 247 HG23 0.22 -0.03 -0.19 -0.04 1.22 1.17 2jsdA13 TYR 248 H 0.26 0.13 0.05 -0.55 8.29 8.18 2jsdA13 TYR 248 HA 0.13 0.14 0.76 -0.75 4.56 4.84 2jsdA13 TYR 248 HB2 0.10 0.00 0.11 -0.04 3.06 3.23 2jsdA13 TYR 248 HB3 0.13 -0.01 0.18 -0.04 2.98 3.24 2jsdA13 TYR 248 HD2 0.14 0.01 -0.00 -0.04 7.15 7.26 2jsdA13 TYR 248 HE2 0.14 0.01 -0.01 -0.04 6.85 6.95 2jsdA13 LYS 249 H 0.07 0.41 0.06 -0.55 8.42 8.40 2jsdA13 LYS 249 HA -0.08 0.08 0.76 -0.75 4.32 4.33 2jsdA13 LYS 249 HB2 -0.02 0.06 0.03 -0.04 1.87 1.91 2jsdA13 LYS 249 HB3 -0.13 0.02 -0.02 -0.04 1.79 1.62 2jsdA13 LYS 249 HG2 0.17 -0.04 -0.30 -0.04 1.46 1.24 2jsdA13 LYS 249 HG3 -0.31 0.02 -0.10 -0.04 1.46 1.03 2jsdA13 LYS 249 HD2 -0.10 -0.02 -0.00 -0.04 1.69 1.53 2jsdA13 LYS 249 HD3 -0.16 -0.01 -0.13 -0.04 1.68 1.34 2jsdA13 LYS 249 HE2 -0.24 0.01 -0.00 -0.04 2.99 2.72 2jsdA13 LYS 249 HE3 -0.24 -0.02 -0.02 -0.04 2.99 2.67 2jsdA13 TYR 250 H -0.08 0.14 0.11 -0.55 8.29 7.91 2jsdA13 TYR 250 HA -0.40 0.05 0.47 -0.75 4.56 3.93 2jsdA13 TYR 250 HB2 -0.23 0.04 0.01 -0.04 3.06 2.84 2jsdA13 TYR 250 HB3 -0.18 -0.00 0.11 -0.04 2.98 2.87 2jsdA13 TYR 250 HD2 -0.15 0.01 -0.09 -0.04 7.15 6.88 2jsdA13 TYR 250 HE2 -0.08 0.04 -0.06 -0.04 6.85 6.71 2jsdA13 LYS 251 H -0.86 0.23 0.17 -0.55 8.42 7.41 2jsdA13 LYS 251 HA -0.87 0.11 0.70 -0.75 4.32 3.52 2jsdA13 LYS 251 HB2 -1.43 -0.07 -0.00 -0.04 1.87 0.33 2jsdA13 LYS 251 HB3 -2.05 0.03 0.01 -0.04 1.79 -0.27 2jsdA13 LYS 251 HG2 -0.47 0.06 -0.21 -0.04 1.46 0.80 2jsdA13 LYS 251 HG3 -0.56 -0.02 -0.06 -0.04 1.46 0.79 2jsdA13 LYS 251 HD2 -0.47 -0.02 -0.05 -0.04 1.69 1.11 2jsdA13 LYS 251 HD3 -0.40 0.17 -0.22 -0.04 1.68 1.19 2jsdA13 LYS 251 HE2 -0.13 0.04 -0.12 -0.04 2.99 2.74 2jsdA13 LYS 251 HE3 -0.05 -0.09 -0.01 -0.04 2.99 2.80 2jsdA13 ASN 252 H -0.69 0.16 0.06 -0.55 8.53 7.52 2jsdA13 ASN 252 HA -0.21 0.13 0.41 -0.75 4.76 4.34 2jsdA13 ASN 252 HB2 -0.14 0.01 0.15 -0.04 2.88 2.85 2jsdA13 ASN 252 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.72 2jsdA13 ASN 252 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 2jsdA13 ASN 252 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 2jsdA13 PRO 253 HA 0.37 0.06 0.46 -0.51 4.44 4.82 2jsdA13 PRO 253 HB2 0.32 -0.01 0.27 -0.04 2.28 2.81 2jsdA13 PRO 253 HB3 0.20 -0.05 0.13 -0.04 2.02 2.26 2jsdA13 PRO 253 HG2 0.21 0.10 0.17 -0.04 2.03 2.47 2jsdA13 PRO 253 HG3 0.18 0.04 0.00 -0.04 2.03 2.21 2jsdA13 PRO 253 HD2 0.14 0.06 0.17 -0.04 3.68 4.02 2jsdA13 PRO 253 HD3 -0.02 0.25 0.30 -0.04 3.65 4.13 2jsdA13 TYR 254 H 0.39 0.50 -0.16 -0.55 8.29 8.47 2jsdA13 TYR 254 HA 0.12 0.18 0.77 -0.75 4.56 4.88 2jsdA13 TYR 254 HB2 0.09 -0.06 -0.25 -0.04 3.06 2.80 2jsdA13 TYR 254 HB3 0.10 0.04 -0.04 -0.04 2.98 3.04 2jsdA13 TYR 254 HD2 0.07 0.05 -0.01 -0.04 7.15 7.21 2jsdA13 TYR 254 HE2 0.04 -0.01 0.01 -0.04 6.85 6.85 2jsdA13 GLY 255 H 0.37 0.05 -0.03 -0.55 8.43 8.27 2jsdA13 GLY 255 HA2 0.07 0.03 0.32 -0.51 4.01 3.92 2jsdA13 GLY 255 HA3 0.05 0.14 0.69 -0.51 4.01 4.37 2jsdA13 PHE 256 H 0.55 -0.07 0.07 -0.55 8.34 8.34 2jsdA13 PHE 256 HA 0.08 0.15 0.62 -0.75 4.62 4.71 2jsdA13 PHE 256 HB2 -0.07 0.02 0.13 -0.04 3.15 3.19 2jsdA13 PHE 256 HB3 0.00 0.05 0.11 -0.04 3.06 3.18 2jsdA13 PHE 256 HD2 -0.15 0.08 -0.01 -0.04 7.28 7.16 2jsdA13 PHE 256 HE2 -0.95 -0.06 -0.19 -0.04 7.38 6.14 2jsdA13 PHE 256 HZ -0.51 0.01 -0.13 -0.04 7.32 6.65 2jsdA13 HIS 257 H -0.01 0.21 0.12 -0.55 8.41 8.18 2jsdA13 HIS 257 HA -0.40 0.11 0.45 -0.75 4.63 4.04 2jsdA13 HIS 257 HB2 -0.15 -0.01 0.18 -0.04 3.26 3.24 2jsdA13 HIS 257 HB3 -0.09 0.07 -0.18 -0.04 3.20 2.97 2jsdA13 HIS 257 HD2 0.01 -0.04 -0.07 -0.04 6.97 6.83 2jsdA13 HIS 257 HE1 -0.00 0.08 -0.03 -0.04 7.75 7.75 2jsdA13 LEU 258 H -0.07 0.18 0.10 -0.55 8.37 8.03 2jsdA13 LEU 258 HA -0.09 0.10 0.35 -0.75 4.35 3.95 2jsdA13 LEU 258 HB2 -0.12 -0.20 0.02 -0.04 1.64 1.30 2jsdA13 LEU 258 HB3 -0.39 0.03 0.02 -0.04 1.64 1.27 2jsdA13 LEU 258 HG -0.05 -0.19 -0.20 -0.04 1.64 1.17 2jsdA13 LEU 258 HD13 -0.88 0.02 -0.16 -0.04 0.93 -0.14 2jsdA13 LEU 258 HD23 0.05 0.04 0.03 -0.04 0.89 0.98 2jsdA13 PRO 259 HA -0.11 0.15 0.23 -0.51 4.44 4.20 2jsdA13 PRO 259 HB2 -0.01 0.11 0.07 -0.04 2.28 2.41 2jsdA13 PRO 259 HB3 -0.04 0.08 0.03 -0.04 2.02 2.05 2jsdA13 PRO 259 HG2 0.02 -0.26 0.12 -0.04 2.03 1.87 2jsdA13 PRO 259 HG3 0.00 0.06 -0.46 -0.04 2.03 1.60 2jsdA13 PRO 259 HD2 -0.00 -0.08 0.12 -0.04 3.68 3.68 2jsdA13 PRO 259 HD3 -0.00 0.28 0.07 -0.04 3.65 3.96 2jsdA13 LYS 260 H 0.03 -0.12 0.11 -0.55 8.42 7.88 2jsdA13 LYS 260 HA 0.07 0.18 0.43 -0.75 4.32 4.25 2jsdA13 LYS 260 HB2 0.03 0.03 -0.40 -0.04 1.87 1.49 2jsdA13 LYS 260 HB3 0.04 -0.02 -0.05 -0.04 1.79 1.72 2jsdA13 LYS 260 HG2 0.04 -0.03 0.01 -0.04 1.46 1.44 2jsdA13 LYS 260 HG3 0.06 0.02 0.15 -0.04 1.46 1.65 2jsdA13 LYS 260 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 2jsdA13 LYS 260 HD3 0.05 0.26 0.10 -0.04 1.68 2.05 2jsdA13 LYS 260 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.87 2jsdA13 LYS 260 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2jsdA13 ASP 261 H 0.05 0.24 0.23 -0.55 8.40 8.37 2jsdA13 ASP 261 HA 0.06 0.15 0.48 -0.75 4.63 4.57 2jsdA13 ASP 261 HB2 0.06 0.13 0.16 -0.04 2.71 3.02 2jsdA13 ASP 261 HB3 0.08 -0.16 0.29 -0.04 2.70 2.87 2jsdA13 ASP 262 H 0.09 0.03 -0.03 -0.55 8.40 7.94 2jsdA13 ASP 262 HA 0.21 0.12 0.13 -0.75 4.63 4.35 2jsdA13 ASP 262 HB2 0.05 0.10 0.02 -0.04 2.71 2.84 2jsdA13 ASP 262 HB3 0.42 0.13 0.11 -0.04 2.70 3.32 2jsdA13 VAL 263 H 0.12 0.08 -0.69 -0.55 8.24 7.20 2jsdA13 VAL 263 HA 0.21 0.08 0.51 -0.75 4.13 4.18 2jsdA13 VAL 263 HB 0.09 0.16 0.12 -0.04 2.12 2.46 2jsdA13 VAL 263 HG13 0.09 0.02 0.01 -0.04 0.97 1.05 2jsdA13 VAL 263 HG23 0.10 -0.03 -0.08 -0.04 0.95 0.90 2jsdA13 LYS 264 H 0.10 0.32 -0.01 -0.55 8.42 8.27 2jsdA13 LYS 264 HA 0.08 0.09 0.47 -0.75 4.32 4.21 2jsdA13 LYS 264 HB2 0.05 0.00 0.09 -0.04 1.87 1.98 2jsdA13 LYS 264 HB3 0.06 -0.01 0.11 -0.04 1.79 1.92 2jsdA13 LYS 264 HG2 0.05 -0.05 0.05 -0.04 1.46 1.46 2jsdA13 LYS 264 HG3 0.07 0.04 0.22 -0.04 1.46 1.74 2jsdA13 LYS 264 HD2 0.07 0.06 -0.07 -0.04 1.69 1.71 2jsdA13 LYS 264 HD3 0.05 -0.01 -0.11 -0.04 1.68 1.57 2jsdA13 LYS 264 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.98 2jsdA13 LYS 264 HE3 0.06 -0.11 0.09 -0.04 2.99 2.98 2jsdA13 GLY 265 H 0.14 0.18 -0.44 -0.55 8.43 7.76 2jsdA13 GLY 265 HA2 0.07 0.07 0.41 -0.51 4.01 4.05 2jsdA13 GLY 265 HA3 0.13 -0.04 0.26 -0.51 4.01 3.85 2jsdA13 ILE 266 H 0.30 0.59 0.11 -0.55 8.25 8.70 2jsdA13 ILE 266 HA 0.15 0.03 0.26 -0.75 4.18 3.86 2jsdA13 ILE 266 HB 0.32 -0.04 0.12 -0.04 1.89 2.25 2jsdA13 ILE 266 HG12 0.27 0.02 -0.14 -0.04 1.49 1.59 2jsdA13 ILE 266 HG13 0.24 -0.03 0.04 -0.04 1.21 1.42 2jsdA13 ILE 266 HG23 0.39 0.04 0.05 -0.04 0.93 1.38 2jsdA13 ILE 266 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 2jsdA13 GLN 267 H 0.16 0.51 -0.18 -0.55 8.47 8.41 2jsdA13 GLN 267 HA 0.16 0.00 0.44 -0.75 4.36 4.21 2jsdA13 GLN 267 HB2 0.08 -0.04 0.12 -0.04 2.15 2.28 2jsdA13 GLN 267 HB3 0.10 0.14 0.11 -0.04 2.02 2.33 2jsdA13 GLN 267 HG2 0.07 -0.06 -0.01 -0.04 2.40 2.36 2jsdA13 GLN 267 HG3 0.09 0.13 0.06 -0.04 2.39 2.62 2jsdA13 GLN 267 HE21 0.05 0.29 -0.01 -0.04 6.97 7.26 2jsdA13 GLN 267 HE22 0.04 -0.08 -0.11 -0.04 7.69 7.49 2jsdA13 ALA 268 H 0.08 0.40 -0.50 -0.55 8.40 7.83 2jsdA13 ALA 268 HA 0.02 0.02 0.43 -0.75 4.34 4.06 2jsdA13 ALA 268 HB3 0.02 0.03 0.12 -0.04 1.41 1.53 2jsdA13 LEU 269 H 0.05 0.32 -0.44 -0.55 8.37 7.75 2jsdA13 LEU 269 HA -0.13 0.09 0.64 -0.75 4.35 4.19 2jsdA13 LEU 269 HB2 -0.33 0.01 0.08 -0.04 1.64 1.36 2jsdA13 LEU 269 HB3 -0.28 0.01 0.05 -0.04 1.64 1.39 2jsdA13 LEU 269 HG 0.04 0.14 0.07 -0.04 1.64 1.84 2jsdA13 LEU 269 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.64 2jsdA13 LEU 269 HD23 -0.06 -0.02 -0.21 -0.04 0.89 0.56 2jsdA13 TYR 270 H 0.19 0.30 0.13 -0.55 8.29 8.36 2jsdA13 TYR 270 HA 0.03 0.21 0.64 -0.75 4.56 4.68 2jsdA13 TYR 270 HB2 0.02 -0.02 -0.05 -0.04 3.06 2.97 2jsdA13 TYR 270 HB3 0.01 0.05 0.04 -0.04 2.98 3.03 2jsdA13 TYR 270 HD2 0.02 0.08 0.00 -0.04 7.15 7.21 2jsdA13 TYR 270 HE2 -0.01 -0.09 -0.04 -0.04 6.85 6.66 2jsdA13 GLY 271 H 0.10 0.32 -0.03 -0.55 8.43 8.28 2jsdA13 GLY 271 HA2 0.07 -0.02 0.50 -0.51 4.01 4.06 2jsdA13 GLY 271 HA3 0.05 0.05 0.30 -0.51 4.01 3.91 2jsdA13 PRO 272 HA 0.01 0.12 0.54 -0.51 4.44 4.60 2jsdA13 PRO 272 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.22 2jsdA13 PRO 272 HB3 -0.00 -0.04 -0.04 -0.04 2.02 1.90 2jsdA13 PRO 272 HG2 -0.03 0.10 -0.04 -0.04 2.03 2.02 2jsdA13 PRO 272 HG3 -0.01 0.01 -0.02 -0.04 2.03 1.96 2jsdA13 PRO 272 HD2 -0.00 0.18 -0.59 -0.04 3.68 3.22 2jsdA13 PRO 272 HD3 0.02 0.10 -0.11 -0.04 3.65 3.61