============================================================================= 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 -12.876 -2.153 4.178 -99.200 -91.000 TRP6 5 1.020 -13.086 0.011 5.190 -99.200 -91.000 TYR 12 0.840 -7.930 3.658 -1.521 -99.200 -91.000 TYR 17 0.840 1.592 12.939 -5.561 -99.200 -91.000 TRP 37 1.040 -5.262 -5.483 -3.073 -99.200 -91.000 TRP6 37 1.020 -4.827 -7.509 -1.867 -99.200 -91.000 PHE 45 1.000 -9.357 -1.152 -3.018 -99.200 -91.000 PHE 59 1.000 5.326 7.723 0.017 -99.200 -91.000 HIS 64 0.900 3.384 6.841 11.258 -99.200 -91.000 TYR 68 0.840 0.372 0.700 14.503 -99.200 -91.000 PHE 70 1.000 6.775 5.767 8.794 -99.200 -91.000 HIS 79 0.900 1.274 1.535 10.141 -99.200 -91.000 PHE 81 1.000 -4.038 2.898 12.276 -99.200 -91.000 HIS 92 0.900 -0.571 6.551 8.899 -99.200 -91.000 PHE 93 1.000 2.995 3.494 1.499 -99.200 -91.000 TRP 99 1.040 9.689 4.992 -0.859 -99.200 -91.000 TRP6 99 1.020 9.074 2.707 -0.475 -99.200 -91.000 PHE 106 1.000 14.377 -0.427 0.901 -99.200 -91.000 PHE 109 1.000 2.230 -2.565 -9.216 -99.200 -91.000 HIS 114 0.900 3.188 -6.309 2.761 -99.200 -91.000 PHE 116 1.000 -3.274 0.898 -1.800 -99.200 -91.000 HIS 118 0.900 -0.703 -4.630 6.819 -99.200 -91.000 HIS 124 0.900 2.873 -7.992 8.198 -99.200 -91.000 TYR 133 0.840 7.586 -15.222 3.195 -99.200 -91.000 TYR 136 0.840 11.722 -4.564 -1.287 -99.200 -91.000 TYR 138 0.840 12.150 -5.681 -8.988 -99.200 -91.000 TYR 142 0.840 7.598 -3.073 -17.509 -99.200 -91.000 PHE 144 1.000 3.144 -7.166 -8.548 -99.200 -91.000 HIS 145 0.900 -3.362 -11.782 -10.376 -99.200 -91.000 TYR 158 0.840 -13.565 -5.956 0.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsdA12 GLY 113 HA2 -0.04 -0.05 0.12 -0.51 4.01 3.53 2jsdA12 GLY 113 HA3 -0.04 -0.10 0.20 -0.51 4.01 3.56 2jsdA12 GLU 114 H -0.05 0.02 0.08 -0.55 8.60 8.09 2jsdA12 GLU 114 HA -0.08 -0.02 0.40 -0.75 4.29 3.83 2jsdA12 GLU 114 HB2 -0.05 0.12 -0.05 -0.04 2.09 2.07 2jsdA12 GLU 114 HB3 -0.07 0.07 0.11 -0.04 1.99 2.06 2jsdA12 GLU 114 HG2 -0.04 -0.09 0.00 -0.04 2.34 2.17 2jsdA12 GLU 114 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.21 2jsdA12 PRO 115 HA -0.16 0.14 0.59 -0.51 4.44 4.49 2jsdA12 PRO 115 HB2 -0.20 0.18 -0.02 -0.04 2.28 2.20 2jsdA12 PRO 115 HB3 -0.12 -0.05 0.04 -0.04 2.02 1.85 2jsdA12 PRO 115 HG2 -0.15 0.07 0.07 -0.04 2.03 1.98 2jsdA12 PRO 115 HG3 -0.10 -0.02 0.06 -0.04 2.03 1.93 2jsdA12 PRO 115 HD2 -0.10 0.07 0.23 -0.04 3.68 3.84 2jsdA12 PRO 115 HD3 -0.08 0.03 0.02 -0.04 3.65 3.57 2jsdA12 LYS 116 H -0.20 -0.02 -0.10 -0.55 8.42 7.55 2jsdA12 LYS 116 HA -0.63 0.08 0.44 -0.75 4.32 3.45 2jsdA12 LYS 116 HB2 -0.26 0.07 0.21 -0.04 1.87 1.85 2jsdA12 LYS 116 HB3 -0.23 -0.03 0.27 -0.04 1.79 1.76 2jsdA12 LYS 116 HG2 -0.13 -0.03 0.05 -0.04 1.46 1.31 2jsdA12 LYS 116 HG3 -0.15 -0.16 0.09 -0.04 1.46 1.20 2jsdA12 LYS 116 HD2 -0.15 -0.03 -0.27 -0.04 1.69 1.20 2jsdA12 LYS 116 HD3 -0.19 0.09 -0.08 -0.04 1.68 1.45 2jsdA12 LYS 116 HE2 -0.08 0.06 0.15 -0.04 2.99 3.09 2jsdA12 LYS 116 HE3 -0.08 -0.17 0.03 -0.04 2.99 2.73 2jsdA12 TRP 117 H -0.63 0.19 0.19 -0.55 7.97 7.17 2jsdA12 TRP 117 HA -0.07 -0.05 0.25 -0.75 4.62 4.00 2jsdA12 TRP 117 HB2 -0.33 0.03 0.13 -0.04 3.23 3.02 2jsdA12 TRP 117 HB3 -0.00 -0.00 0.08 -0.04 3.23 3.27 2jsdA12 TRP 117 HD1 -0.14 0.01 0.18 -0.04 7.22 7.23 2jsdA12 TRP 117 HE1 -0.02 0.41 0.24 -0.04 10.20 10.79 2jsdA12 TRP 117 HE3 -0.01 -0.05 0.04 -0.04 7.59 7.53 2jsdA12 TRP 117 HZ2 -0.09 0.05 -0.02 -0.04 7.44 7.34 2jsdA12 TRP 117 HZ3 -0.03 -0.02 0.01 -0.04 7.13 7.05 2jsdA12 TRP 117 HH2 -0.08 0.04 -0.08 -0.04 7.19 7.03 2jsdA12 LYS 118 H 0.12 0.09 0.18 -0.55 8.42 8.26 2jsdA12 LYS 118 HA 0.02 0.17 0.55 -0.75 4.32 4.31 2jsdA12 LYS 118 HB2 0.08 -0.08 0.10 -0.04 1.87 1.93 2jsdA12 LYS 118 HB3 0.04 -0.04 0.10 -0.04 1.79 1.85 2jsdA12 LYS 118 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 2jsdA12 LYS 118 HG3 -0.02 0.13 0.07 -0.04 1.46 1.61 2jsdA12 LYS 118 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 2jsdA12 LYS 118 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 2jsdA12 LYS 118 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 2jsdA12 LYS 118 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2jsdA12 LYS 119 H 0.22 0.10 -0.21 -0.55 8.42 7.98 2jsdA12 LYS 119 HA 0.11 0.20 0.79 -0.75 4.32 4.67 2jsdA12 LYS 119 HB2 0.07 -0.06 0.15 -0.04 1.87 1.99 2jsdA12 LYS 119 HB3 0.09 0.01 -0.10 -0.04 1.79 1.75 2jsdA12 LYS 119 HG2 0.05 -0.20 -0.09 -0.04 1.46 1.18 2jsdA12 LYS 119 HG3 0.06 -0.01 0.02 -0.04 1.46 1.48 2jsdA12 LYS 119 HD2 0.22 -0.09 0.00 -0.04 1.69 1.78 2jsdA12 LYS 119 HD3 0.04 0.07 -0.25 -0.04 1.68 1.50 2jsdA12 LYS 119 HE2 0.13 -0.03 0.02 -0.04 2.99 3.06 2jsdA12 LYS 119 HE3 0.21 -0.01 0.02 -0.04 2.99 3.17 2jsdA12 ASN 120 H 0.09 0.14 0.15 -0.55 8.53 8.37 2jsdA12 ASN 120 HA 0.22 0.19 0.36 -0.75 4.76 4.77 2jsdA12 ASN 120 HB2 -0.00 -0.09 0.04 -0.04 2.88 2.79 2jsdA12 ASN 120 HB3 -0.06 0.12 0.16 -0.04 2.79 2.97 2jsdA12 ASN 120 HD21 0.09 0.28 0.09 -0.04 7.03 7.45 2jsdA12 ASN 120 HD22 0.12 0.08 0.02 -0.04 7.74 7.91 2jsdA12 THR 121 H 0.01 0.06 0.00 -0.55 8.28 7.81 2jsdA12 THR 121 HA -0.08 0.17 0.84 -0.75 4.39 4.57 2jsdA12 THR 121 HB -0.03 0.01 -0.03 -0.04 4.32 4.23 2jsdA12 THR 121 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 2jsdA12 LEU 122 H -0.01 0.74 0.36 -0.55 8.37 8.91 2jsdA12 LEU 122 HA -0.15 0.16 0.93 -0.75 4.35 4.53 2jsdA12 LEU 122 HB2 0.13 -0.02 0.05 -0.04 1.64 1.76 2jsdA12 LEU 122 HB3 -0.37 -0.02 0.02 -0.04 1.64 1.23 2jsdA12 LEU 122 HG -0.27 0.03 -0.38 -0.04 1.64 0.98 2jsdA12 LEU 122 HD13 -1.06 0.01 -0.08 -0.04 0.93 -0.25 2jsdA12 LEU 122 HD23 -0.89 0.05 -0.04 -0.04 0.89 -0.04 2jsdA12 THR 123 H -0.11 0.19 0.21 -0.55 8.28 8.02 2jsdA12 THR 123 HA 0.05 0.33 0.86 -0.75 4.39 4.88 2jsdA12 THR 123 HB -0.00 0.04 0.10 -0.04 4.32 4.42 2jsdA12 THR 123 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2jsdA12 TYR 124 H 0.16 0.61 0.29 -0.55 8.29 8.81 2jsdA12 TYR 124 HA -0.11 0.12 0.68 -0.75 4.56 4.50 2jsdA12 TYR 124 HB2 -0.10 -0.10 -0.27 -0.04 3.06 2.55 2jsdA12 TYR 124 HB3 -0.10 -0.01 -0.07 -0.04 2.98 2.76 2jsdA12 TYR 124 HD2 -0.18 -0.05 -0.37 -0.04 7.15 6.50 2jsdA12 TYR 124 HE2 -0.96 0.01 -0.12 -0.04 6.85 5.74 2jsdA12 ARG 125 H 0.07 0.66 0.17 -0.55 8.46 8.81 2jsdA12 ARG 125 HA 0.04 -0.12 0.52 -0.75 4.34 4.02 2jsdA12 ARG 125 HB2 0.01 -0.00 -0.53 -0.04 1.90 1.34 2jsdA12 ARG 125 HB3 0.01 0.03 -0.10 -0.04 1.80 1.70 2jsdA12 ARG 125 HG2 0.01 -0.18 -0.15 -0.04 1.67 1.32 2jsdA12 ARG 125 HG3 0.01 0.03 -0.42 -0.04 1.67 1.24 2jsdA12 ARG 125 HD2 0.00 -0.08 -0.61 -0.04 3.22 2.48 2jsdA12 ARG 125 HD3 0.00 0.27 -0.29 -0.04 3.22 3.16 2jsdA12 ILE 126 H 0.01 0.14 0.13 -0.55 8.25 7.99 2jsdA12 ILE 126 HA -0.03 0.24 0.92 -0.75 4.18 4.55 2jsdA12 ILE 126 HB -0.05 0.00 0.07 -0.04 1.89 1.88 2jsdA12 ILE 126 HG12 0.06 0.07 -0.03 -0.04 1.49 1.55 2jsdA12 ILE 126 HG13 0.05 -0.11 -0.07 -0.04 1.21 1.04 2jsdA12 ILE 126 HG23 -0.36 0.02 -0.08 -0.04 0.93 0.46 2jsdA12 ILE 126 HD13 0.07 0.00 -0.04 -0.04 0.88 0.88 2jsdA12 SER 127 H -0.08 0.17 0.27 -0.55 8.46 8.27 2jsdA12 SER 127 HA -0.08 0.12 0.35 -0.75 4.49 4.13 2jsdA12 SER 127 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 2jsdA12 SER 127 HB3 -0.01 0.12 0.16 -0.04 3.93 4.15 2jsdA12 LYS 128 H -0.16 0.09 0.33 -0.55 8.42 8.13 2jsdA12 LYS 128 HA -0.04 0.14 0.91 -0.75 4.32 4.58 2jsdA12 LYS 128 HB2 0.03 0.05 -0.03 -0.04 1.87 1.88 2jsdA12 LYS 128 HB3 0.06 -0.07 0.24 -0.04 1.79 1.98 2jsdA12 LYS 128 HG2 0.21 -0.19 0.09 -0.04 1.46 1.53 2jsdA12 LYS 128 HG3 0.11 -0.02 0.16 -0.04 1.46 1.67 2jsdA12 LYS 128 HD2 0.12 0.09 0.10 -0.04 1.69 1.95 2jsdA12 LYS 128 HD3 0.08 -0.02 0.04 -0.04 1.68 1.73 2jsdA12 LYS 128 HE2 0.07 -0.05 -0.02 -0.04 2.99 2.95 2jsdA12 LYS 128 HE3 0.12 0.04 -0.07 -0.04 2.99 3.04 2jsdA12 TYR 129 H 0.12 0.19 0.17 -0.55 8.29 8.21 2jsdA12 TYR 129 HA 0.02 0.15 0.70 -0.75 4.56 4.68 2jsdA12 TYR 129 HB2 -0.04 0.06 -0.00 -0.04 3.06 3.03 2jsdA12 TYR 129 HB3 -0.10 -0.02 0.12 -0.04 2.98 2.94 2jsdA12 TYR 129 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 2jsdA12 TYR 129 HE2 0.02 0.04 -0.08 -0.04 6.85 6.79 2jsdA12 THR 130 H -0.23 0.17 0.18 -0.55 8.28 7.84 2jsdA12 THR 130 HA -0.37 0.27 0.85 -0.75 4.39 4.39 2jsdA12 THR 130 HB -1.88 0.07 0.04 -0.04 4.32 2.51 2jsdA12 THR 130 HG23 -0.31 -0.05 0.06 -0.04 1.22 0.87 2jsdA12 PRO 131 HA -0.02 0.10 0.56 -0.51 4.44 4.57 2jsdA12 PRO 131 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 2jsdA12 PRO 131 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2jsdA12 PRO 131 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 2jsdA12 PRO 131 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 2jsdA12 PRO 131 HD2 -0.02 0.13 0.27 -0.04 3.68 4.02 2jsdA12 PRO 131 HD3 0.00 0.19 0.15 -0.04 3.65 3.95 2jsdA12 SER 132 H -0.02 0.06 -0.22 -0.55 8.46 7.74 2jsdA12 SER 132 HA -0.00 0.06 0.30 -0.75 4.49 4.09 2jsdA12 SER 132 HB2 0.11 0.08 0.15 -0.04 3.95 4.25 2jsdA12 SER 132 HB3 0.05 -0.01 0.12 -0.04 3.93 4.05 2jsdA12 MET 133 H -0.05 0.19 -0.13 -0.55 8.47 7.93 2jsdA12 MET 133 HA -0.02 0.13 0.75 -0.75 4.52 4.62 2jsdA12 MET 133 HB2 -0.04 -0.02 -0.13 -0.04 2.15 1.92 2jsdA12 MET 133 HB3 -0.00 -0.04 0.06 -0.04 2.03 2.01 2jsdA12 MET 133 HG2 0.06 0.21 -0.17 -0.04 2.63 2.70 2jsdA12 MET 133 HG3 0.02 -0.08 -0.06 -0.04 2.56 2.40 2jsdA12 MET 133 HE3 0.04 -0.02 -0.17 -0.04 2.10 1.91 2jsdA12 SER 134 H -0.05 0.12 0.12 -0.55 8.46 8.11 2jsdA12 SER 134 HA -0.11 0.19 0.52 -0.75 4.49 4.34 2jsdA12 SER 134 HB2 -0.08 -0.14 0.06 -0.04 3.95 3.75 2jsdA12 SER 134 HB3 -0.09 0.00 0.09 -0.04 3.93 3.89 2jsdA12 SER 135 H -0.26 0.26 0.19 -0.55 8.46 8.10 2jsdA12 SER 135 HA -0.83 0.08 0.32 -0.75 4.49 3.31 2jsdA12 SER 135 HB2 -0.39 0.00 0.16 -0.04 3.95 3.68 2jsdA12 SER 135 HB3 -1.24 0.06 0.07 -0.04 3.93 2.78 2jsdA12 VAL 136 H -0.16 0.09 -0.26 -0.55 8.24 7.37 2jsdA12 VAL 136 HA -0.06 0.12 0.31 -0.75 4.13 3.74 2jsdA12 VAL 136 HB -0.07 0.03 0.08 -0.04 2.12 2.13 2jsdA12 VAL 136 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.78 2jsdA12 VAL 136 HG23 -0.03 0.03 0.02 -0.04 0.95 0.92 2jsdA12 GLU 137 H -0.09 0.13 -0.38 -0.55 8.60 7.71 2jsdA12 GLU 137 HA -0.03 0.09 0.50 -0.75 4.29 4.09 2jsdA12 GLU 137 HB2 -0.05 0.11 0.07 -0.04 2.09 2.18 2jsdA12 GLU 137 HB3 -0.02 0.01 0.01 -0.04 1.99 1.94 2jsdA12 GLU 137 HG2 -0.04 -0.05 0.00 -0.04 2.34 2.21 2jsdA12 GLU 137 HG3 -0.04 -0.13 0.11 -0.04 2.34 2.24 2jsdA12 VAL 138 H -0.08 0.63 -0.09 -0.55 8.24 8.16 2jsdA12 VAL 138 HA 0.01 -0.00 0.50 -0.75 4.13 3.88 2jsdA12 VAL 138 HB 0.10 0.08 0.10 -0.04 2.12 2.37 2jsdA12 VAL 138 HG13 0.14 -0.02 -0.04 -0.04 0.97 1.01 2jsdA12 VAL 138 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.76 2jsdA12 ASP 139 H 0.04 0.72 -0.03 -0.55 8.40 8.58 2jsdA12 ASP 139 HA 0.12 0.03 0.42 -0.75 4.63 4.44 2jsdA12 ASP 139 HB2 0.03 0.04 0.18 -0.04 2.71 2.92 2jsdA12 ASP 139 HB3 0.04 0.02 0.02 -0.04 2.70 2.74 2jsdA12 LYS 140 H -0.01 0.62 -0.06 -0.55 8.42 8.42 2jsdA12 LYS 140 HA -0.05 0.01 0.33 -0.75 4.32 3.86 2jsdA12 LYS 140 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.84 2jsdA12 LYS 140 HB3 -0.04 0.02 0.14 -0.04 1.79 1.87 2jsdA12 LYS 140 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 2jsdA12 LYS 140 HG3 -0.04 0.01 0.30 -0.04 1.46 1.70 2jsdA12 LYS 140 HD2 -0.05 0.05 -0.05 -0.04 1.69 1.60 2jsdA12 LYS 140 HD3 -0.08 -0.01 -0.09 -0.04 1.68 1.46 2jsdA12 LYS 140 HE2 -0.03 -0.09 0.03 -0.04 2.99 2.85 2jsdA12 LYS 140 HE3 -0.05 0.01 0.01 -0.04 2.99 2.93 2jsdA12 ALA 141 H -0.02 0.50 -0.38 -0.55 8.40 7.96 2jsdA12 ALA 141 HA -0.13 -0.00 0.48 -0.75 4.34 3.93 2jsdA12 ALA 141 HB3 0.05 -0.04 0.15 -0.04 1.41 1.53 2jsdA12 VAL 142 H 0.04 0.68 -0.05 -0.55 8.24 8.35 2jsdA12 VAL 142 HA 0.12 -0.01 0.44 -0.75 4.13 3.93 2jsdA12 VAL 142 HB 0.37 -0.03 0.03 -0.04 2.12 2.45 2jsdA12 VAL 142 HG13 0.07 0.02 -0.02 -0.04 0.97 1.00 2jsdA12 VAL 142 HG23 0.12 0.03 0.02 -0.04 0.95 1.07 2jsdA12 GLU 143 H -0.00 0.53 -0.16 -0.55 8.60 8.42 2jsdA12 GLU 143 HA 0.02 0.03 0.32 -0.75 4.29 3.90 2jsdA12 GLU 143 HB2 -0.07 0.11 0.11 -0.04 2.09 2.20 2jsdA12 GLU 143 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.92 2jsdA12 GLU 143 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2jsdA12 GLU 143 HG3 -0.02 -0.05 -0.15 -0.04 2.34 2.07 2jsdA12 MET 144 H -0.23 0.47 -0.20 -0.55 8.47 7.95 2jsdA12 MET 144 HA -0.20 0.06 0.28 -0.75 4.52 3.90 2jsdA12 MET 144 HB2 -1.73 0.08 0.08 -0.04 2.15 0.54 2jsdA12 MET 144 HB3 -0.93 -0.03 0.03 -0.04 2.03 1.07 2jsdA12 MET 144 HG2 -0.28 -0.05 -0.00 -0.04 2.63 2.26 2jsdA12 MET 144 HG3 -0.48 0.22 0.06 -0.04 2.56 2.32 2jsdA12 MET 144 HE3 -0.29 -0.02 -0.18 -0.04 2.10 1.57 2jsdA12 ALA 145 H 0.05 0.29 -0.48 -0.55 8.40 7.71 2jsdA12 ALA 145 HA 0.27 0.04 0.57 -0.75 4.34 4.47 2jsdA12 ALA 145 HB3 0.39 0.07 -0.02 -0.04 1.41 1.81 2jsdA12 LEU 146 H 0.26 0.33 -0.17 -0.55 8.37 8.24 2jsdA12 LEU 146 HA 0.65 0.04 0.48 -0.75 4.35 4.77 2jsdA12 LEU 146 HB2 0.09 0.13 0.18 -0.04 1.64 2.00 2jsdA12 LEU 146 HB3 0.24 -0.03 0.09 -0.04 1.64 1.89 2jsdA12 LEU 146 HG 0.14 0.17 0.13 -0.04 1.64 2.04 2jsdA12 LEU 146 HD13 -0.16 0.01 0.01 -0.04 0.93 0.75 2jsdA12 LEU 146 HD23 -0.54 -0.02 -0.08 -0.04 0.89 0.21 2jsdA12 GLN 147 H 0.07 0.51 -0.07 -0.55 8.47 8.44 2jsdA12 GLN 147 HA 0.00 0.04 0.34 -0.75 4.36 3.99 2jsdA12 GLN 147 HB2 -0.03 -0.01 0.06 -0.04 2.15 2.14 2jsdA12 GLN 147 HB3 -0.04 0.12 0.11 -0.04 2.02 2.16 2jsdA12 GLN 147 HG2 -0.04 -0.03 -0.03 -0.04 2.40 2.25 2jsdA12 GLN 147 HG3 -0.03 0.04 -0.17 -0.04 2.39 2.19 2jsdA12 GLN 147 HE21 -0.03 -0.03 0.07 -0.04 6.97 6.93 2jsdA12 GLN 147 HE22 -0.04 0.04 -0.05 -0.04 7.69 7.60 2jsdA12 ALA 148 H 0.02 0.36 -0.37 -0.55 8.40 7.86 2jsdA12 ALA 148 HA -0.04 0.05 0.47 -0.75 4.34 4.07 2jsdA12 ALA 148 HB3 -0.32 0.03 0.15 -0.04 1.41 1.23 2jsdA12 TRP 149 H 0.21 0.36 -0.21 -0.55 7.97 7.79 2jsdA12 TRP 149 HA 0.08 -0.00 0.45 -0.75 4.62 4.39 2jsdA12 TRP 149 HB2 0.24 0.13 0.13 -0.04 3.23 3.68 2jsdA12 TRP 149 HB3 0.10 0.01 0.00 -0.04 3.23 3.30 2jsdA12 TRP 149 HD1 0.47 0.11 0.01 -0.04 7.22 7.78 2jsdA12 TRP 149 HE1 0.35 0.09 0.09 -0.04 10.20 10.69 2jsdA12 TRP 149 HE3 0.14 0.02 -0.01 -0.04 7.59 7.70 2jsdA12 TRP 149 HZ2 0.19 0.13 -0.01 -0.04 7.44 7.71 2jsdA12 TRP 149 HZ3 0.12 0.16 0.02 -0.04 7.13 7.39 2jsdA12 TRP 149 HH2 0.10 -0.11 0.03 -0.04 7.19 7.17 2jsdA12 SER 150 H 0.09 0.54 0.01 -0.55 8.46 8.55 2jsdA12 SER 150 HA -0.13 0.21 0.59 -0.75 4.49 4.40 2jsdA12 SER 150 HB2 -0.16 0.15 0.22 -0.04 3.95 4.12 2jsdA12 SER 150 HB3 -0.16 -0.02 0.09 -0.04 3.93 3.80 2jsdA12 SER 151 H 0.01 0.13 -0.74 -0.55 8.46 7.31 2jsdA12 SER 151 HA -0.06 0.10 0.74 -0.75 4.49 4.52 2jsdA12 SER 151 HB2 -0.07 0.16 0.14 -0.04 3.95 4.15 2jsdA12 SER 151 HB3 -0.18 -0.06 -0.01 -0.04 3.93 3.63 2jsdA12 ALA 152 H 0.06 0.21 -0.00 -0.55 8.40 8.12 2jsdA12 ALA 152 HA 0.06 0.03 0.62 -0.75 4.34 4.29 2jsdA12 ALA 152 HB3 0.20 -0.00 0.15 -0.04 1.41 1.71 2jsdA12 VAL 153 H 0.02 0.39 -0.14 -0.55 8.24 7.96 2jsdA12 VAL 153 HA 0.01 0.10 0.46 -0.75 4.13 3.95 2jsdA12 VAL 153 HB -0.04 0.09 -0.28 -0.04 2.12 1.84 2jsdA12 VAL 153 HG13 0.11 -0.01 -0.13 -0.04 0.97 0.90 2jsdA12 VAL 153 HG23 0.02 -0.01 -0.30 -0.04 0.95 0.62 2jsdA12 PRO 154 HA -0.09 0.11 0.60 -0.51 4.44 4.55 2jsdA12 PRO 154 HB2 -0.03 -0.00 0.09 -0.04 2.28 2.29 2jsdA12 PRO 154 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 2jsdA12 PRO 154 HG2 0.01 0.11 0.06 -0.04 2.03 2.16 2jsdA12 PRO 154 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 2jsdA12 PRO 154 HD2 0.01 0.10 0.05 -0.04 3.68 3.80 2jsdA12 PRO 154 HD3 -0.00 0.11 0.08 -0.04 3.65 3.79 2jsdA12 LEU 155 H -0.21 0.44 0.25 -0.55 8.37 8.30 2jsdA12 LEU 155 HA -0.24 0.06 0.42 -0.75 4.35 3.83 2jsdA12 LEU 155 HB2 -0.68 0.17 0.18 -0.04 1.64 1.27 2jsdA12 LEU 155 HB3 -0.66 0.06 -0.33 -0.04 1.64 0.67 2jsdA12 LEU 155 HG -0.49 0.04 -0.26 -0.04 1.64 0.89 2jsdA12 LEU 155 HD13 -1.53 -0.04 -0.34 -0.04 0.93 -1.01 2jsdA12 LEU 155 HD23 -0.84 -0.02 -0.22 -0.04 0.89 -0.23 2jsdA12 SER 156 H -0.35 0.79 0.34 -0.55 8.46 8.69 2jsdA12 SER 156 HA -0.26 0.10 0.84 -0.75 4.49 4.41 2jsdA12 SER 156 HB2 -0.11 -0.05 0.03 -0.04 3.95 3.78 2jsdA12 SER 156 HB3 -0.10 -0.03 -0.07 -0.04 3.93 3.69 2jsdA12 PHE 157 H -0.13 0.21 0.09 -0.55 8.34 7.96 2jsdA12 PHE 157 HA -0.13 0.21 0.87 -0.75 4.62 4.81 2jsdA12 PHE 157 HB2 -0.34 -0.04 0.16 -0.04 3.15 2.89 2jsdA12 PHE 157 HB3 -0.94 -0.01 -0.02 -0.04 3.06 2.05 2jsdA12 PHE 157 HD2 -0.07 -0.02 -0.01 -0.04 7.28 7.14 2jsdA12 PHE 157 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 2jsdA12 PHE 157 HZ -0.22 0.01 -0.12 -0.04 7.32 6.95 2jsdA12 VAL 158 H 0.03 0.87 0.22 -0.55 8.24 8.81 2jsdA12 VAL 158 HA -0.07 0.09 0.78 -0.75 4.13 4.16 2jsdA12 VAL 158 HB -0.01 0.06 0.11 -0.04 2.12 2.25 2jsdA12 VAL 158 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.73 2jsdA12 VAL 158 HG23 -0.04 0.00 -0.16 -0.04 0.95 0.71 2jsdA12 ARG 159 H -0.09 0.23 0.11 -0.55 8.46 8.16 2jsdA12 ARG 159 HA 0.05 0.04 0.60 -0.75 4.34 4.28 2jsdA12 ARG 159 HB2 0.01 -0.08 -0.09 -0.04 1.90 1.70 2jsdA12 ARG 159 HB3 -0.16 0.05 -0.06 -0.04 1.80 1.59 2jsdA12 ARG 159 HG2 -0.06 0.03 0.13 -0.04 1.67 1.73 2jsdA12 ARG 159 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 2jsdA12 ARG 159 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2jsdA12 ARG 159 HD3 -0.09 0.05 -0.01 -0.04 3.22 3.14 2jsdA12 ILE 160 H 0.03 0.52 0.39 -0.55 8.25 8.65 2jsdA12 ILE 160 HA 0.00 0.06 0.24 -0.75 4.18 3.73 2jsdA12 ILE 160 HB 0.01 0.03 0.03 -0.04 1.89 1.92 2jsdA12 ILE 160 HG12 0.02 0.16 -0.08 -0.04 1.49 1.55 2jsdA12 ILE 160 HG13 0.01 -0.12 -0.28 -0.04 1.21 0.78 2jsdA12 ILE 160 HG23 0.01 0.01 0.04 -0.04 0.93 0.95 2jsdA12 ILE 160 HD13 0.00 0.07 -0.53 -0.04 0.88 0.39 2jsdA12 ASN 161 H 0.02 0.05 -0.39 -0.55 8.53 7.66 2jsdA12 ASN 161 HA 0.01 -0.02 0.35 -0.75 4.76 4.35 2jsdA12 ASN 161 HB2 0.01 0.15 -0.20 -0.04 2.88 2.81 2jsdA12 ASN 161 HB3 0.02 -0.01 0.13 -0.04 2.79 2.89 2jsdA12 ASN 161 HD21 0.01 0.21 -0.07 -0.04 7.03 7.15 2jsdA12 ASN 161 HD22 0.03 -0.09 -0.01 -0.04 7.74 7.63 2jsdA12 SER 162 H 0.01 0.36 -0.93 -0.55 8.46 7.35 2jsdA12 SER 162 HA 0.01 0.10 0.82 -0.75 4.49 4.67 2jsdA12 SER 162 HB2 0.01 0.02 -0.23 -0.04 3.95 3.71 2jsdA12 SER 162 HB3 0.01 0.04 0.10 -0.04 3.93 4.03 2jsdA12 GLY 163 H 0.01 0.21 0.07 -0.55 8.43 8.17 2jsdA12 GLY 163 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 2jsdA12 GLY 163 HA3 0.00 0.14 0.79 -0.51 4.01 4.43 2jsdA12 GLU 164 H 0.00 0.22 0.09 -0.55 8.60 8.36 2jsdA12 GLU 164 HA -0.00 0.14 0.84 -0.75 4.29 4.50 2jsdA12 GLU 164 HB2 -0.00 -0.04 -0.07 -0.04 2.09 1.94 2jsdA12 GLU 164 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.07 2jsdA12 GLU 164 HG2 -0.00 0.06 -0.17 -0.04 2.34 2.18 2jsdA12 GLU 164 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 2jsdA12 ALA 165 H -0.01 0.26 0.05 -0.55 8.40 8.15 2jsdA12 ALA 165 HA -0.02 0.15 0.64 -0.75 4.34 4.35 2jsdA12 ALA 165 HB3 -0.01 -0.05 -0.59 -0.04 1.41 0.72 2jsdA12 ASP 166 H -0.11 0.37 0.17 -0.55 8.40 8.28 2jsdA12 ASP 166 HA -0.04 0.19 0.27 -0.75 4.63 4.30 2jsdA12 ASP 166 HB2 -0.10 -0.11 0.15 -0.04 2.71 2.61 2jsdA12 ASP 166 HB3 -0.19 0.03 -0.03 -0.04 2.70 2.46 2jsdA12 ILE 167 H -0.30 0.34 0.07 -0.55 8.25 7.81 2jsdA12 ILE 167 HA -0.31 0.35 0.74 -0.75 4.18 4.20 2jsdA12 ILE 167 HB -1.89 -0.13 0.08 -0.04 1.89 -0.10 2jsdA12 ILE 167 HG12 -0.35 0.26 -0.20 -0.04 1.49 1.17 2jsdA12 ILE 167 HG13 -0.64 -0.10 -0.27 -0.04 1.21 0.16 2jsdA12 ILE 167 HG23 -0.73 0.02 -0.03 -0.04 0.93 0.15 2jsdA12 ILE 167 HD13 -0.68 -0.01 -0.09 -0.04 0.88 0.05 2jsdA12 MET 168 H -0.14 0.36 -0.09 -0.55 8.47 8.07 2jsdA12 MET 168 HA -0.02 0.13 0.88 -0.75 4.52 4.76 2jsdA12 MET 168 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 2jsdA12 MET 168 HB3 0.01 -0.01 -0.05 -0.04 2.03 1.95 2jsdA12 MET 168 HG2 -0.02 -0.10 -0.07 -0.04 2.63 2.41 2jsdA12 MET 168 HG3 -0.02 0.17 -0.04 -0.04 2.56 2.62 2jsdA12 MET 168 HE3 0.01 0.01 -0.10 -0.04 2.10 1.98 2jsdA12 ILE 169 H 0.04 0.49 0.31 -0.55 8.25 8.54 2jsdA12 ILE 169 HA 0.03 0.36 0.93 -0.75 4.18 4.75 2jsdA12 ILE 169 HB 0.17 -0.02 -0.05 -0.04 1.89 1.95 2jsdA12 ILE 169 HG12 0.08 -0.04 0.16 -0.04 1.49 1.65 2jsdA12 ILE 169 HG13 0.18 -0.04 -0.04 -0.04 1.21 1.27 2jsdA12 ILE 169 HG23 0.28 0.00 -0.15 -0.04 0.93 1.02 2jsdA12 ILE 169 HD13 0.23 -0.00 -0.13 -0.04 0.88 0.94 2jsdA12 SER 170 H 0.05 0.52 0.28 -0.55 8.46 8.77 2jsdA12 SER 170 HA 0.11 0.10 0.46 -0.75 4.49 4.40 2jsdA12 SER 170 HB2 0.07 0.03 -0.07 -0.04 3.95 3.94 2jsdA12 SER 170 HB3 0.09 0.02 0.02 -0.04 3.93 4.01 2jsdA12 PHE 171 H 0.30 0.16 0.04 -0.55 8.34 8.28 2jsdA12 PHE 171 HA 0.15 0.16 0.82 -0.75 4.62 5.00 2jsdA12 PHE 171 HB2 0.05 0.16 0.06 -0.04 3.15 3.39 2jsdA12 PHE 171 HB3 0.09 0.01 -0.11 -0.04 3.06 3.01 2jsdA12 PHE 171 HD2 -0.01 0.10 -0.33 -0.04 7.28 6.99 2jsdA12 PHE 171 HE2 -0.90 0.03 -0.12 -0.04 7.38 6.35 2jsdA12 PHE 171 HZ -1.16 -0.05 -0.11 -0.04 7.32 5.97 2jsdA12 GLU 172 H 0.26 0.68 0.33 -0.55 8.60 9.32 2jsdA12 GLU 172 HA 0.20 0.14 0.75 -0.75 4.29 4.61 2jsdA12 GLU 172 HB2 0.28 0.05 0.01 -0.04 2.09 2.39 2jsdA12 GLU 172 HB3 0.16 -0.06 0.06 -0.04 1.99 2.11 2jsdA12 GLU 172 HG2 0.04 0.03 -0.32 -0.04 2.34 2.05 2jsdA12 GLU 172 HG3 -0.05 0.06 -0.08 -0.04 2.34 2.22 2jsdA12 ASN 173 H 0.21 0.16 0.06 -0.55 8.53 8.41 2jsdA12 ASN 173 HA 0.29 0.05 0.77 -0.75 4.76 5.12 2jsdA12 ASN 173 HB2 0.14 -0.08 0.16 -0.04 2.88 3.07 2jsdA12 ASN 173 HB3 0.15 0.05 0.01 -0.04 2.79 2.96 2jsdA12 ASN 173 HD21 0.12 -0.02 0.01 -0.04 7.03 7.10 2jsdA12 ASN 173 HD22 0.08 0.07 -0.04 -0.04 7.74 7.81 2jsdA12 GLY 174 H 0.17 0.14 0.11 -0.55 8.43 8.30 2jsdA12 GLY 174 HA2 0.17 -0.11 0.40 -0.51 4.01 3.96 2jsdA12 GLY 174 HA3 0.11 0.07 0.31 -0.51 4.01 3.99 2jsdA12 ASP 175 H -0.06 -0.06 0.23 -0.55 8.40 7.96 2jsdA12 ASP 175 HA -0.19 0.00 0.41 -0.75 4.63 4.10 2jsdA12 ASP 175 HB2 -0.03 -0.03 -0.26 -0.04 2.71 2.35 2jsdA12 ASP 175 HB3 -0.04 0.09 0.26 -0.04 2.70 2.96 2jsdA12 HIS 176 H -0.32 0.07 0.06 -0.55 8.41 7.67 2jsdA12 HIS 176 HA -0.10 0.11 0.27 -0.75 4.63 4.15 2jsdA12 HIS 176 HB2 -0.21 0.04 0.08 -0.04 3.26 3.14 2jsdA12 HIS 176 HB3 -0.24 0.03 -0.00 -0.04 3.20 2.94 2jsdA12 HIS 176 HD2 -0.32 0.03 -0.16 -0.04 6.97 6.47 2jsdA12 HIS 176 HE1 -0.05 0.17 -0.09 -0.04 7.75 7.74 2jsdA12 GLY 177 H -0.16 0.26 -0.86 -0.55 8.43 7.13 2jsdA12 GLY 177 HA2 -0.11 -0.00 0.23 -0.51 4.01 3.62 2jsdA12 GLY 177 HA3 -0.06 0.08 0.39 -0.51 4.01 3.92 2jsdA12 ASP 178 H -0.28 0.17 -0.04 -0.55 8.40 7.71 2jsdA12 ASP 178 HA -0.15 0.12 0.56 -0.75 4.63 4.40 2jsdA12 ASP 178 HB2 -0.07 0.22 -0.65 -0.04 2.71 2.17 2jsdA12 ASP 178 HB3 -0.48 0.06 -0.34 -0.04 2.70 1.89 2jsdA12 SER 179 H -0.45 0.20 0.07 -0.55 8.46 7.73 2jsdA12 SER 179 HA -0.27 0.06 0.35 -0.75 4.49 3.87 2jsdA12 SER 179 HB2 -0.78 0.05 -0.05 -0.04 3.95 3.14 2jsdA12 SER 179 HB3 -0.26 0.02 0.12 -0.04 3.93 3.77 2jsdA12 TYR 180 H -0.66 -0.03 -0.92 -0.55 8.29 6.13 2jsdA12 TYR 180 HA -0.17 0.16 0.63 -0.75 4.56 4.42 2jsdA12 TYR 180 HB2 -0.44 0.06 0.06 -0.04 3.06 2.70 2jsdA12 TYR 180 HB3 -0.21 0.04 0.06 -0.04 2.98 2.82 2jsdA12 TYR 180 HD2 -0.42 0.05 -0.09 -0.04 7.15 6.65 2jsdA12 TYR 180 HE2 -0.51 0.02 -0.07 -0.04 6.85 6.25 2jsdA12 PRO 181 HA -0.61 0.02 0.58 -0.51 4.44 3.92 2jsdA12 PRO 181 HB2 -0.13 -0.19 0.24 -0.04 2.28 2.16 2jsdA12 PRO 181 HB3 -0.25 -0.02 0.15 -0.04 2.02 1.86 2jsdA12 PRO 181 HG2 -0.03 0.18 -0.01 -0.04 2.03 2.12 2jsdA12 PRO 181 HG3 -0.09 0.02 0.04 -0.04 2.03 1.96 2jsdA12 PRO 181 HD2 -0.07 0.16 0.05 -0.04 3.68 3.78 2jsdA12 PRO 181 HD3 -0.18 0.23 -0.11 -0.04 3.65 3.55 2jsdA12 PHE 182 H -0.09 -0.18 0.12 -0.55 8.34 7.64 2jsdA12 PHE 182 HA 0.12 0.32 0.73 -0.75 4.62 5.03 2jsdA12 PHE 182 HB2 0.14 -0.13 0.04 -0.04 3.15 3.16 2jsdA12 PHE 182 HB3 0.14 0.09 0.15 -0.04 3.06 3.40 2jsdA12 PHE 182 HD2 0.19 0.04 -0.29 -0.04 7.28 7.18 2jsdA12 PHE 182 HE2 0.14 0.08 -0.30 -0.04 7.38 7.26 2jsdA12 PHE 182 HZ -0.23 -0.04 -0.50 -0.04 7.32 6.51 2jsdA12 ASP 183 H 0.27 0.24 0.09 -0.55 8.40 8.45 2jsdA12 ASP 183 HA 0.10 0.08 0.64 -0.75 4.63 4.71 2jsdA12 ASP 183 HB2 0.07 -0.02 0.04 -0.04 2.71 2.76 2jsdA12 ASP 183 HB3 0.10 0.14 -0.41 -0.04 2.70 2.48 2jsdA12 GLY 184 H 0.15 -0.02 0.12 -0.55 8.43 8.13 2jsdA12 GLY 184 HA2 0.09 -0.02 0.35 -0.51 4.01 3.93 2jsdA12 GLY 184 HA3 0.07 0.12 0.36 -0.51 4.01 4.04 2jsdA12 PRO 185 HA 0.06 0.06 0.06 -0.51 4.44 4.10 2jsdA12 PRO 185 HB2 0.02 0.01 0.15 -0.04 2.28 2.42 2jsdA12 PRO 185 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 2jsdA12 PRO 185 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 2jsdA12 PRO 185 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2jsdA12 PRO 185 HD2 0.04 0.13 0.19 -0.04 3.68 4.01 2jsdA12 PRO 185 HD3 0.04 0.08 0.21 -0.04 3.65 3.94 2jsdA12 ARG 186 H 0.05 0.31 -0.60 -0.55 8.46 7.67 2jsdA12 ARG 186 HA 0.02 0.16 0.62 -0.75 4.34 4.38 2jsdA12 ARG 186 HB2 0.03 0.02 -0.12 -0.04 1.90 1.79 2jsdA12 ARG 186 HB3 0.02 -0.09 0.09 -0.04 1.80 1.78 2jsdA12 ARG 186 HG2 0.06 0.12 -0.40 -0.04 1.67 1.41 2jsdA12 ARG 186 HG3 0.04 -0.02 -0.06 -0.04 1.67 1.58 2jsdA12 ARG 186 HD2 0.02 -0.16 0.10 -0.04 3.22 3.13 2jsdA12 ARG 186 HD3 0.12 0.16 0.16 -0.04 3.22 3.62 2jsdA12 GLY 187 H -0.02 0.10 0.05 -0.55 8.43 8.01 2jsdA12 GLY 187 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 2jsdA12 GLY 187 HA3 0.01 0.01 0.16 -0.51 4.01 3.68 2jsdA12 THR 188 H 0.04 0.12 0.09 -0.55 8.28 7.97 2jsdA12 THR 188 HA 0.03 -0.01 0.48 -0.75 4.39 4.14 2jsdA12 THR 188 HB 0.16 -0.08 0.13 -0.04 4.32 4.50 2jsdA12 THR 188 HG23 0.22 0.06 -0.14 -0.04 1.22 1.31 2jsdA12 LEU 189 H -0.03 0.17 0.32 -0.55 8.37 8.28 2jsdA12 LEU 189 HA 0.01 0.11 0.66 -0.75 4.35 4.38 2jsdA12 LEU 189 HB2 0.05 -0.02 0.07 -0.04 1.64 1.70 2jsdA12 LEU 189 HB3 0.06 -0.06 0.03 -0.04 1.64 1.63 2jsdA12 LEU 189 HG -0.29 0.15 0.07 -0.04 1.64 1.53 2jsdA12 LEU 189 HD13 -0.89 -0.03 -0.01 -0.04 0.93 -0.04 2jsdA12 LEU 189 HD23 -0.82 0.01 -0.31 -0.04 0.89 -0.27 2jsdA12 ALA 190 H 0.07 0.14 0.12 -0.55 8.40 8.18 2jsdA12 ALA 190 HA -0.04 0.15 0.77 -0.75 4.34 4.46 2jsdA12 ALA 190 HB3 0.05 -0.00 -0.14 -0.04 1.41 1.28 2jsdA12 HIS 191 H -0.39 0.33 0.15 -0.55 8.41 7.95 2jsdA12 HIS 191 HA -0.21 -0.02 0.32 -0.75 4.63 3.96 2jsdA12 HIS 191 HB2 -0.08 0.02 0.20 -0.04 3.26 3.36 2jsdA12 HIS 191 HB3 0.11 -0.02 -0.20 -0.04 3.20 3.03 2jsdA12 HIS 191 HD2 0.39 -0.02 -0.07 -0.04 6.97 7.22 2jsdA12 HIS 191 HE1 -0.73 -0.05 -0.33 -0.04 7.75 6.61 2jsdA12 ALA 192 H -0.62 0.10 0.12 -0.55 8.40 7.46 2jsdA12 ALA 192 HA -0.60 0.10 0.90 -0.75 4.34 3.99 2jsdA12 ALA 192 HB3 -0.36 -0.01 0.05 -0.04 1.41 1.05 2jsdA12 PHE 193 H -0.05 0.45 0.11 -0.55 8.34 8.30 2jsdA12 PHE 193 HA -0.00 0.04 0.65 -0.75 4.62 4.56 2jsdA12 PHE 193 HB2 -0.10 0.24 0.16 -0.04 3.15 3.40 2jsdA12 PHE 193 HB3 -0.01 -0.03 0.11 -0.04 3.06 3.09 2jsdA12 PHE 193 HD2 -0.01 0.10 -0.01 -0.04 7.28 7.31 2jsdA12 PHE 193 HE2 0.31 -0.01 -0.04 -0.04 7.38 7.60 2jsdA12 PHE 193 HZ 0.18 -0.06 -0.01 -0.04 7.32 7.40 2jsdA12 ALA 194 H 0.21 0.02 0.09 -0.55 8.40 8.17 2jsdA12 ALA 194 HA 0.05 0.39 0.60 -0.75 4.34 4.63 2jsdA12 ALA 194 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 2jsdA12 PRO 195 HA -0.27 0.02 0.51 -0.51 4.44 4.18 2jsdA12 PRO 195 HB2 -0.95 0.18 -0.12 -0.04 2.28 1.35 2jsdA12 PRO 195 HB3 -0.95 0.17 0.05 -0.04 2.02 1.25 2jsdA12 PRO 195 HG2 -0.28 -0.07 -0.10 -0.04 2.03 1.55 2jsdA12 PRO 195 HG3 -0.30 0.16 -0.21 -0.04 2.03 1.64 2jsdA12 PRO 195 HD2 -0.08 0.04 0.16 -0.04 3.68 3.76 2jsdA12 PRO 195 HD3 -0.03 0.19 -0.29 -0.04 3.65 3.48 2jsdA12 GLY 196 H -0.34 0.17 -0.01 -0.55 8.43 7.70 2jsdA12 GLY 196 HA2 -0.18 0.17 0.49 -0.51 4.01 3.97 2jsdA12 GLY 196 HA3 -0.11 -0.16 0.33 -0.51 4.01 3.56 2jsdA12 GLU 197 H -0.08 -0.10 0.15 -0.55 8.60 8.03 2jsdA12 GLU 197 HA -0.03 0.24 0.82 -0.75 4.29 4.57 2jsdA12 GLU 197 HB2 -0.03 0.01 0.02 -0.04 2.09 2.05 2jsdA12 GLU 197 HB3 -0.05 0.13 -0.05 -0.04 1.99 1.98 2jsdA12 GLU 197 HG2 -0.06 -0.01 -0.00 -0.04 2.34 2.23 2jsdA12 GLU 197 HG3 -0.05 -0.15 0.09 -0.04 2.34 2.19 2jsdA12 GLY 198 H -0.08 -0.08 0.15 -0.55 8.43 7.86 2jsdA12 GLY 198 HA2 -0.06 0.24 0.74 -0.51 4.01 4.42 2jsdA12 GLY 198 HA3 -0.09 -0.09 0.44 -0.51 4.01 3.76 2jsdA12 LEU 199 H -0.22 0.08 0.17 -0.55 8.37 7.85 2jsdA12 LEU 199 HA -0.28 0.12 0.46 -0.75 4.35 3.88 2jsdA12 LEU 199 HB2 -0.95 -0.07 0.09 -0.04 1.64 0.66 2jsdA12 LEU 199 HB3 -1.06 0.06 0.08 -0.04 1.64 0.68 2jsdA12 LEU 199 HG -0.14 -0.07 0.13 -0.04 1.64 1.52 2jsdA12 LEU 199 HD13 0.02 -0.00 0.06 -0.04 0.93 0.97 2jsdA12 LEU 199 HD23 0.06 0.03 0.04 -0.04 0.89 0.98 2jsdA12 GLY 200 H -0.38 -0.19 -0.33 -0.55 8.43 6.98 2jsdA12 GLY 200 HA2 -0.04 0.10 0.37 -0.51 4.01 3.93 2jsdA12 GLY 200 HA3 -0.10 -0.15 0.19 -0.51 4.01 3.44 2jsdA12 GLY 201 H 0.12 0.42 -0.06 -0.55 8.43 8.37 2jsdA12 GLY 201 HA2 0.10 -0.01 0.24 -0.51 4.01 3.83 2jsdA12 GLY 201 HA3 0.18 0.08 0.38 -0.51 4.01 4.14 2jsdA12 ASP 202 H -0.12 0.53 -0.41 -0.55 8.40 7.85 2jsdA12 ASP 202 HA -0.16 -0.05 0.78 -0.75 4.63 4.45 2jsdA12 ASP 202 HB2 -0.16 0.00 0.15 -0.04 2.71 2.66 2jsdA12 ASP 202 HB3 -0.07 -0.03 0.10 -0.04 2.70 2.66 2jsdA12 THR 203 H -0.20 0.64 0.36 -0.55 8.28 8.53 2jsdA12 THR 203 HA -0.55 0.10 0.95 -0.75 4.39 4.13 2jsdA12 THR 203 HB -0.09 -0.02 0.05 -0.04 4.32 4.22 2jsdA12 THR 203 HG23 -0.67 -0.04 -0.25 -0.04 1.22 0.22 2jsdA12 HIS 204 H -0.68 0.70 0.36 -0.55 8.41 8.25 2jsdA12 HIS 204 HA -0.25 0.18 0.92 -0.75 4.63 4.73 2jsdA12 HIS 204 HB2 -0.29 0.10 0.13 -0.04 3.26 3.16 2jsdA12 HIS 204 HB3 -0.49 -0.06 -0.04 -0.04 3.20 2.56 2jsdA12 HIS 204 HD2 -0.09 0.11 -0.26 -0.04 6.97 6.68 2jsdA12 HIS 204 HE1 0.38 -0.03 -0.08 -0.04 7.75 7.97 2jsdA12 PHE 205 H -0.12 0.44 0.33 -0.55 8.34 8.44 2jsdA12 PHE 205 HA -0.35 0.12 0.83 -0.75 4.62 4.47 2jsdA12 PHE 205 HB2 -1.62 -0.03 -0.03 -0.04 3.15 1.43 2jsdA12 PHE 205 HB3 -0.82 0.09 -0.04 -0.04 3.06 2.25 2jsdA12 PHE 205 HD2 -0.60 0.08 -0.11 -0.04 7.28 6.60 2jsdA12 PHE 205 HE2 -0.27 0.01 -0.19 -0.04 7.38 6.89 2jsdA12 PHE 205 HZ -0.36 0.02 -0.16 -0.04 7.32 6.78 2jsdA12 ASP 206 H -0.19 0.38 0.19 -0.55 8.40 8.23 2jsdA12 ASP 206 HA -0.59 0.13 0.64 -0.75 4.63 4.06 2jsdA12 ASP 206 HB2 -0.82 0.10 0.05 -0.04 2.71 2.00 2jsdA12 ASP 206 HB3 0.01 0.07 0.15 -0.04 2.70 2.89 2jsdA12 ASN 207 H 0.21 0.57 0.37 -0.55 8.53 9.13 2jsdA12 ASN 207 HA 0.38 0.15 0.70 -0.75 4.76 5.24 2jsdA12 ASN 207 HB2 0.29 0.07 -0.12 -0.04 2.88 3.08 2jsdA12 ASN 207 HB3 0.21 -0.06 -0.08 -0.04 2.79 2.82 2jsdA12 ASN 207 HD21 0.21 0.03 -0.00 -0.04 7.03 7.24 2jsdA12 ASN 207 HD22 0.09 -0.04 0.07 -0.04 7.74 7.82 2jsdA12 ALA 208 H 0.16 0.04 -0.06 -0.55 8.40 7.99 2jsdA12 ALA 208 HA 0.09 0.07 0.44 -0.75 4.34 4.19 2jsdA12 ALA 208 HB3 0.11 0.01 -0.03 -0.04 1.41 1.45 2jsdA12 GLU 209 H 0.12 0.12 -0.47 -0.55 8.60 7.82 2jsdA12 GLU 209 HA -0.11 0.11 0.78 -0.75 4.29 4.31 2jsdA12 GLU 209 HB2 -0.34 0.05 -0.09 -0.04 2.09 1.67 2jsdA12 GLU 209 HB3 0.04 0.07 -0.07 -0.04 1.99 1.99 2jsdA12 GLU 209 HG2 0.16 0.02 -0.08 -0.04 2.34 2.40 2jsdA12 GLU 209 HG3 -0.19 0.01 -0.08 -0.04 2.34 2.04 2jsdA12 LYS 210 H -0.32 0.14 0.14 -0.55 8.42 7.83 2jsdA12 LYS 210 HA -0.15 0.04 0.58 -0.75 4.32 4.04 2jsdA12 LYS 210 HB2 -0.19 -0.00 -0.08 -0.04 1.87 1.55 2jsdA12 LYS 210 HB3 -0.17 0.07 0.08 -0.04 1.79 1.72 2jsdA12 LYS 210 HG2 -0.51 -0.00 0.19 -0.04 1.46 1.09 2jsdA12 LYS 210 HG3 -0.45 -0.13 0.02 -0.04 1.46 0.86 2jsdA12 LYS 210 HD2 -0.32 0.03 0.02 -0.04 1.69 1.37 2jsdA12 LYS 210 HD3 -0.20 0.00 -0.01 -0.04 1.68 1.43 2jsdA12 LYS 210 HE2 -0.15 0.01 0.04 -0.04 2.99 2.85 2jsdA12 LYS 210 HE3 -0.22 0.02 0.09 -0.04 2.99 2.83 2jsdA12 TRP 211 H 0.00 0.14 0.12 -0.55 7.97 7.69 2jsdA12 TRP 211 HA 0.00 0.39 0.84 -0.75 4.62 5.10 2jsdA12 TRP 211 HB2 -0.11 -0.10 0.16 -0.04 3.23 3.14 2jsdA12 TRP 211 HB3 -0.05 -0.08 0.02 -0.04 3.23 3.08 2jsdA12 TRP 211 HD1 -0.05 -0.01 0.05 -0.04 7.22 7.17 2jsdA12 TRP 211 HE1 0.22 0.49 0.09 -0.04 10.20 10.96 2jsdA12 TRP 211 HE3 0.07 -0.06 -0.41 -0.04 7.59 7.15 2jsdA12 TRP 211 HZ2 0.11 0.19 0.05 -0.04 7.44 7.75 2jsdA12 TRP 211 HZ3 0.10 -0.01 -0.40 -0.04 7.13 6.78 2jsdA12 TRP 211 HH2 0.04 -0.02 -0.15 -0.04 7.19 7.02 2jsdA12 THR 212 H 0.06 0.63 0.23 -0.55 8.28 8.65 2jsdA12 THR 212 HA 0.06 0.19 0.84 -0.75 4.39 4.72 2jsdA12 THR 212 HB -0.03 0.07 -0.07 -0.04 4.32 4.25 2jsdA12 THR 212 HG23 -0.04 0.06 -0.11 -0.04 1.22 1.09 2jsdA12 MET 213 H 0.06 0.17 0.13 -0.55 8.47 8.29 2jsdA12 MET 213 HA 0.16 0.18 0.86 -0.75 4.52 4.96 2jsdA12 MET 213 HB2 0.08 0.05 0.20 -0.04 2.15 2.44 2jsdA12 MET 213 HB3 0.09 -0.06 0.01 -0.04 2.03 2.03 2jsdA12 MET 213 HG2 0.02 -0.03 0.06 -0.04 2.63 2.64 2jsdA12 MET 213 HG3 0.02 0.04 -0.02 -0.04 2.56 2.56 2jsdA12 MET 213 HE3 0.01 -0.03 0.03 -0.04 2.10 2.08 2jsdA12 GLY 214 H 0.08 -0.04 -0.23 -0.55 8.43 7.70 2jsdA12 GLY 214 HA2 0.10 0.21 0.70 -0.51 4.01 4.52 2jsdA12 GLY 214 HA3 0.03 0.03 0.23 -0.51 4.01 3.79 2jsdA12 THR 215 H -0.07 0.17 0.04 -0.55 8.28 7.87 2jsdA12 THR 215 HA -0.42 0.13 0.58 -0.75 4.39 3.93 2jsdA12 THR 215 HB -0.26 0.06 0.08 -0.04 4.32 4.16 2jsdA12 THR 215 HG23 -0.86 0.01 -0.04 -0.04 1.22 0.29 2jsdA12 ASN 216 H -0.08 0.35 -0.03 -0.55 8.53 8.24 2jsdA12 ASN 216 HA -0.10 0.12 0.49 -0.75 4.76 4.52 2jsdA12 ASN 216 HB2 -0.08 0.15 -0.22 -0.04 2.88 2.70 2jsdA12 ASN 216 HB3 -0.08 -0.16 -0.13 -0.04 2.79 2.37 2jsdA12 ASN 216 HD21 -0.17 -0.07 -0.15 -0.04 7.03 6.60 2jsdA12 ASN 216 HD22 -0.14 0.00 -0.11 -0.04 7.74 7.45 2jsdA12 GLY 217 H -0.13 0.01 -0.01 -0.55 8.43 7.76 2jsdA12 GLY 217 HA2 -0.58 0.16 0.54 -0.51 4.01 3.62 2jsdA12 GLY 217 HA3 -0.40 -0.03 0.30 -0.51 4.01 3.38 2jsdA12 PHE 218 H -0.83 0.37 0.24 -0.55 8.34 7.56 2jsdA12 PHE 218 HA -0.50 0.15 0.75 -0.75 4.62 4.26 2jsdA12 PHE 218 HB2 -1.57 0.09 0.08 -0.04 3.15 1.71 2jsdA12 PHE 218 HB3 -0.78 -0.02 0.05 -0.04 3.06 2.27 2jsdA12 PHE 218 HD2 -0.92 0.03 -0.12 -0.04 7.28 6.23 2jsdA12 PHE 218 HE2 -0.26 0.06 -0.08 -0.04 7.38 7.06 2jsdA12 PHE 218 HZ -0.18 0.05 0.01 -0.04 7.32 7.15 2jsdA12 ASN 219 H 0.44 0.18 0.12 -0.55 8.53 8.73 2jsdA12 ASN 219 HA 0.37 0.37 0.84 -0.75 4.76 5.58 2jsdA12 ASN 219 HB2 0.41 0.12 -0.05 -0.04 2.88 3.33 2jsdA12 ASN 219 HB3 0.37 -0.02 0.16 -0.04 2.79 3.26 2jsdA12 ASN 219 HD21 0.38 0.11 -0.15 -0.04 7.03 7.34 2jsdA12 ASN 219 HD22 0.17 0.01 0.00 -0.04 7.74 7.88 2jsdA12 LEU 220 H 0.40 0.27 0.07 -0.55 8.37 8.56 2jsdA12 LEU 220 HA -0.14 0.11 0.16 -0.75 4.35 3.73 2jsdA12 LEU 220 HB2 0.07 0.05 0.03 -0.04 1.64 1.75 2jsdA12 LEU 220 HB3 0.06 -0.04 0.09 -0.04 1.64 1.71 2jsdA12 LEU 220 HG -0.57 0.02 -0.07 -0.04 1.64 0.98 2jsdA12 LEU 220 HD13 -0.22 0.01 -0.04 -0.04 0.93 0.64 2jsdA12 LEU 220 HD23 -0.10 0.01 -0.24 -0.04 0.89 0.52 2jsdA12 PHE 221 H 0.24 0.13 0.02 -0.55 8.34 8.17 2jsdA12 PHE 221 HA -0.00 0.14 0.30 -0.75 4.62 4.30 2jsdA12 PHE 221 HB2 0.03 0.03 0.20 -0.04 3.15 3.37 2jsdA12 PHE 221 HB3 0.08 -0.06 0.12 -0.04 3.06 3.16 2jsdA12 PHE 221 HD2 0.04 -0.04 0.02 -0.04 7.28 7.26 2jsdA12 PHE 221 HE2 -0.07 -0.15 -0.21 -0.04 7.38 6.91 2jsdA12 PHE 221 HZ -0.53 0.33 -0.09 -0.04 7.32 6.98 2jsdA12 THR 222 H 0.07 0.04 -0.33 -0.55 8.28 7.51 2jsdA12 THR 222 HA -0.06 0.04 0.34 -0.75 4.39 3.96 2jsdA12 THR 222 HB 0.07 0.02 0.10 -0.04 4.32 4.47 2jsdA12 THR 222 HG23 -0.14 -0.05 0.13 -0.04 1.22 1.12 2jsdA12 VAL 223 H 0.17 0.51 -0.07 -0.55 8.24 8.30 2jsdA12 VAL 223 HA 0.11 0.12 0.86 -0.75 4.13 4.46 2jsdA12 VAL 223 HB 0.15 -0.08 0.03 -0.04 2.12 2.19 2jsdA12 VAL 223 HG13 0.45 0.03 -0.01 -0.04 0.97 1.40 2jsdA12 VAL 223 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 2jsdA12 ALA 224 H 0.02 0.63 0.01 -0.55 8.40 8.51 2jsdA12 ALA 224 HA -0.13 -0.01 0.22 -0.75 4.34 3.67 2jsdA12 ALA 224 HB3 -0.17 0.02 0.02 -0.04 1.41 1.23 2jsdA12 ALA 225 H 0.09 0.47 -0.11 -0.55 8.40 8.30 2jsdA12 ALA 225 HA 0.50 0.08 0.42 -0.75 4.34 4.58 2jsdA12 ALA 225 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2jsdA12 HIS 226 H 0.28 0.21 -0.31 -0.55 8.41 8.05 2jsdA12 HIS 226 HA 0.37 -0.06 0.31 -0.75 4.63 4.49 2jsdA12 HIS 226 HB2 0.19 0.08 0.04 -0.04 3.26 3.54 2jsdA12 HIS 226 HB3 0.20 0.12 0.15 -0.04 3.20 3.63 2jsdA12 HIS 226 HD2 0.36 0.00 -0.69 -0.04 6.97 6.60 2jsdA12 HIS 226 HE1 0.23 0.02 -0.01 -0.04 7.75 7.95 2jsdA12 GLU 227 H 0.22 0.54 -0.09 -0.55 8.60 8.72 2jsdA12 GLU 227 HA 0.26 0.01 0.34 -0.75 4.29 4.14 2jsdA12 GLU 227 HB2 -0.05 0.09 -0.01 -0.04 2.09 2.08 2jsdA12 GLU 227 HB3 -0.25 -0.03 -0.10 -0.04 1.99 1.56 2jsdA12 GLU 227 HG2 0.01 0.14 -0.04 -0.04 2.34 2.40 2jsdA12 GLU 227 HG3 -0.29 -0.08 -0.15 -0.04 2.34 1.78 2jsdA12 PHE 228 H 0.17 0.55 -0.23 -0.55 8.34 8.27 2jsdA12 PHE 228 HA -0.03 0.06 0.55 -0.75 4.62 4.45 2jsdA12 PHE 228 HB2 0.48 0.10 0.12 -0.04 3.15 3.81 2jsdA12 PHE 228 HB3 -0.08 -0.03 -0.02 -0.04 3.06 2.89 2jsdA12 PHE 228 HD2 0.18 -0.01 -0.19 -0.04 7.28 7.21 2jsdA12 PHE 228 HE2 0.14 0.06 -0.07 -0.04 7.38 7.46 2jsdA12 PHE 228 HZ 0.15 -0.07 -0.07 -0.04 7.32 7.29 2jsdA12 GLY 229 H 0.47 0.51 -0.25 -0.55 8.43 8.61 2jsdA12 GLY 229 HA2 -0.80 -0.03 0.28 -0.51 4.01 2.95 2jsdA12 GLY 229 HA3 0.18 0.08 0.29 -0.51 4.01 4.06 2jsdA12 HIS 230 H 0.27 0.30 -0.58 -0.55 8.41 7.86 2jsdA12 HIS 230 HA -0.07 0.22 0.31 -0.75 4.63 4.34 2jsdA12 HIS 230 HB2 0.00 0.15 0.09 -0.04 3.26 3.46 2jsdA12 HIS 230 HB3 -0.04 0.17 -0.23 -0.04 3.20 3.06 2jsdA12 HIS 230 HD2 0.15 0.13 -0.10 -0.04 6.97 7.11 2jsdA12 HIS 230 HE1 0.11 -0.01 0.02 -0.04 7.75 7.83 2jsdA12 ALA 231 H 0.10 0.36 -0.09 -0.55 8.40 8.21 2jsdA12 ALA 231 HA 0.12 0.09 0.18 -0.75 4.34 3.97 2jsdA12 ALA 231 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 2jsdA12 LEU 232 H 0.05 0.19 -0.53 -0.55 8.37 7.53 2jsdA12 LEU 232 HA 0.52 0.03 0.44 -0.75 4.35 4.59 2jsdA12 LEU 232 HB2 -0.07 0.04 0.10 -0.04 1.64 1.67 2jsdA12 LEU 232 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.67 2jsdA12 LEU 232 HG -0.30 0.12 -0.09 -0.04 1.64 1.33 2jsdA12 LEU 232 HD13 -1.08 -0.02 -0.04 -0.04 0.93 -0.26 2jsdA12 LEU 232 HD23 0.02 -0.03 -0.16 -0.04 0.89 0.68 2jsdA12 GLY 233 H 0.01 0.18 -0.08 -0.55 8.43 7.99 2jsdA12 GLY 233 HA2 -0.09 0.03 0.39 -0.51 4.01 3.84 2jsdA12 GLY 233 HA3 -0.09 0.03 0.46 -0.51 4.01 3.91 2jsdA12 LEU 234 H -0.06 0.16 0.22 -0.55 8.37 8.14 2jsdA12 LEU 234 HA -0.08 0.09 0.46 -0.75 4.35 4.07 2jsdA12 LEU 234 HB2 -0.08 0.04 -0.08 -0.04 1.64 1.48 2jsdA12 LEU 234 HB3 -0.05 -0.13 0.14 -0.04 1.64 1.56 2jsdA12 LEU 234 HG -0.06 0.03 0.02 -0.04 1.64 1.59 2jsdA12 LEU 234 HD13 0.02 -0.04 0.04 -0.04 0.93 0.91 2jsdA12 LEU 234 HD23 0.03 0.02 -0.21 -0.04 0.89 0.69 2jsdA12 ALA 235 H -0.20 0.20 0.16 -0.55 8.40 8.01 2jsdA12 ALA 235 HA -0.89 0.09 0.42 -0.75 4.34 3.20 2jsdA12 ALA 235 HB3 -0.28 0.05 -0.05 -0.04 1.41 1.08 2jsdA12 HIS 236 H -1.13 0.15 0.09 -0.55 8.41 6.97 2jsdA12 HIS 236 HA -0.24 0.09 0.37 -0.75 4.63 4.10 2jsdA12 HIS 236 HB2 -0.11 0.00 0.13 -0.04 3.26 3.24 2jsdA12 HIS 236 HB3 -0.11 0.09 0.05 -0.04 3.20 3.18 2jsdA12 HIS 236 HD2 -0.06 0.04 -0.03 -0.04 6.97 6.87 2jsdA12 HIS 236 HE1 0.10 0.04 0.04 -0.04 7.75 7.88 2jsdA12 SER 237 H -0.08 0.07 0.13 -0.55 8.46 8.04 2jsdA12 SER 237 HA -0.05 0.14 0.19 -0.75 4.49 4.02 2jsdA12 SER 237 HB2 0.00 0.10 0.07 -0.04 3.95 4.08 2jsdA12 SER 237 HB3 0.02 -0.20 0.06 -0.04 3.93 3.77 2jsdA12 THR 238 H -0.08 0.00 0.01 -0.55 8.28 7.66 2jsdA12 THR 238 HA -0.64 0.02 0.26 -0.75 4.39 3.28 2jsdA12 THR 238 HB -0.05 0.07 0.27 -0.04 4.32 4.57 2jsdA12 THR 238 HG23 -0.11 -0.01 0.09 -0.04 1.22 1.16 2jsdA12 ASP 239 H 0.07 -0.04 -0.14 -0.55 8.40 7.75 2jsdA12 ASP 239 HA 0.10 0.24 0.55 -0.75 4.63 4.77 2jsdA12 ASP 239 HB2 0.07 -0.06 0.04 -0.04 2.71 2.73 2jsdA12 ASP 239 HB3 0.08 -0.24 -0.17 -0.04 2.70 2.33 2jsdA12 PRO 240 HA -0.05 0.14 0.30 -0.51 4.44 4.32 2jsdA12 PRO 240 HB2 -0.02 0.04 0.12 -0.04 2.28 2.38 2jsdA12 PRO 240 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2jsdA12 PRO 240 HG2 0.02 0.02 -0.01 -0.04 2.03 2.02 2jsdA12 PRO 240 HG3 0.03 0.07 0.07 -0.04 2.03 2.15 2jsdA12 PRO 240 HD2 0.06 0.05 0.18 -0.04 3.68 3.93 2jsdA12 PRO 240 HD3 0.08 0.27 0.24 -0.04 3.65 4.20 2jsdA12 SER 241 H 0.05 0.01 -0.87 -0.55 8.46 7.11 2jsdA12 SER 241 HA -0.01 0.25 0.68 -0.75 4.49 4.66 2jsdA12 SER 241 HB2 0.01 -0.07 0.14 -0.04 3.95 4.00 2jsdA12 SER 241 HB3 0.01 0.14 -0.05 -0.04 3.93 3.98 2jsdA12 ALA 242 H 0.05 0.39 -0.07 -0.55 8.40 8.23 2jsdA12 ALA 242 HA 0.05 -0.07 0.85 -0.75 4.34 4.41 2jsdA12 ALA 242 HB3 0.12 0.01 0.05 -0.04 1.41 1.55 2jsdA12 LEU 243 H 0.07 -0.03 0.22 -0.55 8.37 8.09 2jsdA12 LEU 243 HA 0.09 0.26 0.74 -0.75 4.35 4.69 2jsdA12 LEU 243 HB2 0.05 0.05 0.04 -0.04 1.64 1.75 2jsdA12 LEU 243 HB3 0.05 -0.11 0.13 -0.04 1.64 1.67 2jsdA12 LEU 243 HG 0.24 0.03 -0.30 -0.04 1.64 1.56 2jsdA12 LEU 243 HD13 0.19 0.02 0.06 -0.04 0.93 1.16 2jsdA12 LEU 243 HD23 -0.05 -0.02 -0.17 -0.04 0.89 0.61 2jsdA12 MET 244 H 0.09 -0.10 0.16 -0.55 8.47 8.07 2jsdA12 MET 244 HA -0.21 0.28 0.68 -0.75 4.52 4.52 2jsdA12 MET 244 HB2 0.02 -0.07 0.14 -0.04 2.15 2.20 2jsdA12 MET 244 HB3 -0.14 -0.16 0.15 -0.04 2.03 1.85 2jsdA12 MET 244 HG2 -0.75 -0.00 -0.12 -0.04 2.63 1.72 2jsdA12 MET 244 HG3 -0.33 0.01 -0.02 -0.04 2.56 2.17 2jsdA12 MET 244 HE3 0.30 -0.01 0.02 -0.04 2.10 2.37 2jsdA12 TYR 245 H 0.18 -0.07 -0.56 -0.55 8.29 7.29 2jsdA12 TYR 245 HA 0.04 -0.18 0.43 -0.75 4.56 4.10 2jsdA12 TYR 245 HB2 0.02 -0.03 -0.07 -0.04 3.06 2.94 2jsdA12 TYR 245 HB3 0.03 0.06 -0.18 -0.04 2.98 2.86 2jsdA12 TYR 245 HD2 0.02 -0.02 -0.58 -0.04 7.15 6.53 2jsdA12 TYR 245 HE2 0.01 0.12 -0.13 -0.04 6.85 6.81 2jsdA12 PRO 246 HA 0.02 0.06 0.36 -0.51 4.44 4.37 2jsdA12 PRO 246 HB2 -0.14 0.01 0.05 -0.04 2.28 2.16 2jsdA12 PRO 246 HB3 -0.12 0.02 0.07 -0.04 2.02 1.95 2jsdA12 PRO 246 HG2 -0.40 0.01 0.07 -0.04 2.03 1.67 2jsdA12 PRO 246 HG3 -0.17 0.15 -0.07 -0.04 2.03 1.90 2jsdA12 PRO 246 HD2 -1.15 0.00 0.11 -0.04 3.68 2.60 2jsdA12 PRO 246 HD3 -0.25 0.09 -0.12 -0.04 3.65 3.33 2jsdA12 THR 247 H 0.15 0.43 0.34 -0.55 8.28 8.65 2jsdA12 THR 247 HA 0.09 -0.01 0.27 -0.75 4.39 3.98 2jsdA12 THR 247 HB 0.22 0.24 0.22 -0.04 4.32 4.96 2jsdA12 THR 247 HG23 0.18 0.03 -0.42 -0.04 1.22 0.97 2jsdA12 TYR 248 H 0.13 0.18 0.14 -0.55 8.29 8.19 2jsdA12 TYR 248 HA 0.03 0.16 0.86 -0.75 4.56 4.86 2jsdA12 TYR 248 HB2 -0.13 0.01 0.08 -0.04 3.06 2.99 2jsdA12 TYR 248 HB3 -0.04 -0.01 0.12 -0.04 2.98 3.00 2jsdA12 TYR 248 HD2 0.07 0.01 -0.04 -0.04 7.15 7.15 2jsdA12 TYR 248 HE2 0.20 0.01 -0.06 -0.04 6.85 6.95 2jsdA12 LYS 249 H -0.58 0.27 0.12 -0.55 8.42 7.68 2jsdA12 LYS 249 HA -0.35 0.13 0.71 -0.75 4.32 4.06 2jsdA12 LYS 249 HB2 -0.11 0.06 -0.29 -0.04 1.87 1.48 2jsdA12 LYS 249 HB3 -0.16 0.03 -0.08 -0.04 1.79 1.55 2jsdA12 LYS 249 HG2 -0.13 0.02 -0.11 -0.04 1.46 1.20 2jsdA12 LYS 249 HG3 -0.16 0.01 -0.18 -0.04 1.46 1.09 2jsdA12 LYS 249 HD2 -0.09 0.01 0.01 -0.04 1.69 1.58 2jsdA12 LYS 249 HD3 -0.10 0.02 0.08 -0.04 1.68 1.64 2jsdA12 LYS 249 HE2 -0.10 0.00 -0.04 -0.04 2.99 2.82 2jsdA12 LYS 249 HE3 -0.11 0.01 -0.12 -0.04 2.99 2.72 2jsdA12 TYR 250 H -0.13 0.19 0.07 -0.55 8.29 7.87 2jsdA12 TYR 250 HA -0.17 0.11 0.77 -0.75 4.56 4.51 2jsdA12 TYR 250 HB2 -0.01 0.03 -0.02 -0.04 3.06 3.03 2jsdA12 TYR 250 HB3 -0.08 -0.00 0.11 -0.04 2.98 2.97 2jsdA12 TYR 250 HD2 0.03 0.00 -0.13 -0.04 7.15 7.01 2jsdA12 TYR 250 HE2 0.02 0.01 -0.27 -0.04 6.85 6.57 2jsdA12 LYS 251 H -0.56 0.24 0.14 -0.55 8.42 7.68 2jsdA12 LYS 251 HA -0.56 0.14 0.77 -0.75 4.32 3.92 2jsdA12 LYS 251 HB2 -1.39 -0.04 0.00 -0.04 1.87 0.40 2jsdA12 LYS 251 HB3 -1.59 0.03 0.02 -0.04 1.79 0.21 2jsdA12 LYS 251 HG2 -0.47 -0.00 -0.13 -0.04 1.46 0.82 2jsdA12 LYS 251 HG3 -0.81 0.02 -0.02 -0.04 1.46 0.61 2jsdA12 LYS 251 HD2 -0.54 0.01 -0.03 -0.04 1.69 1.09 2jsdA12 LYS 251 HD3 -0.36 0.03 -0.11 -0.04 1.68 1.20 2jsdA12 LYS 251 HE2 -0.17 0.00 -0.06 -0.04 2.99 2.72 2jsdA12 LYS 251 HE3 -0.11 -0.05 0.00 -0.04 2.99 2.78 2jsdA12 ASN 252 H -0.41 0.15 0.06 -0.55 8.53 7.78 2jsdA12 ASN 252 HA -0.29 0.12 0.38 -0.75 4.76 4.21 2jsdA12 ASN 252 HB2 -0.01 -0.01 0.13 -0.04 2.88 2.96 2jsdA12 ASN 252 HB3 0.21 0.01 -0.05 -0.04 2.79 2.91 2jsdA12 ASN 252 HD21 0.04 0.00 0.03 -0.04 7.03 7.07 2jsdA12 ASN 252 HD22 0.17 0.02 -0.01 -0.04 7.74 7.88 2jsdA12 PRO 253 HA 0.38 0.08 0.33 -0.51 4.44 4.72 2jsdA12 PRO 253 HB2 0.25 -0.01 0.22 -0.04 2.28 2.70 2jsdA12 PRO 253 HB3 0.18 -0.03 0.09 -0.04 2.02 2.22 2jsdA12 PRO 253 HG2 -0.05 0.04 0.19 -0.04 2.03 2.16 2jsdA12 PRO 253 HG3 0.10 0.05 0.16 -0.04 2.03 2.30 2jsdA12 PRO 253 HD2 0.09 0.09 0.14 -0.04 3.68 3.95 2jsdA12 PRO 253 HD3 -0.14 0.21 0.22 -0.04 3.65 3.91 2jsdA12 TYR 254 H 0.38 0.40 0.04 -0.55 8.29 8.56 2jsdA12 TYR 254 HA 0.12 0.20 0.77 -0.75 4.56 4.89 2jsdA12 TYR 254 HB2 0.11 -0.00 -0.07 -0.04 3.06 3.06 2jsdA12 TYR 254 HB3 0.09 0.04 0.07 -0.04 2.98 3.14 2jsdA12 TYR 254 HD2 0.07 -0.02 -0.06 -0.04 7.15 7.10 2jsdA12 TYR 254 HE2 0.06 -0.02 -0.02 -0.04 6.85 6.83 2jsdA12 GLY 255 H 0.49 -0.01 0.03 -0.55 8.43 8.39 2jsdA12 GLY 255 HA2 0.05 0.04 0.24 -0.51 4.01 3.83 2jsdA12 GLY 255 HA3 0.11 0.19 0.76 -0.51 4.01 4.56 2jsdA12 PHE 256 H 0.54 -0.11 0.11 -0.55 8.34 8.33 2jsdA12 PHE 256 HA 0.09 0.08 0.51 -0.75 4.62 4.55 2jsdA12 PHE 256 HB2 -0.04 0.06 0.06 -0.04 3.15 3.19 2jsdA12 PHE 256 HB3 0.03 0.00 0.12 -0.04 3.06 3.17 2jsdA12 PHE 256 HD2 -0.18 0.11 -0.16 -0.04 7.28 7.00 2jsdA12 PHE 256 HE2 -0.78 -0.07 -0.21 -0.04 7.38 6.29 2jsdA12 PHE 256 HZ -0.40 0.04 -0.06 -0.04 7.32 6.86 2jsdA12 HIS 257 H 0.12 0.14 0.16 -0.55 8.41 8.29 2jsdA12 HIS 257 HA -0.30 0.14 0.82 -0.75 4.63 4.54 2jsdA12 HIS 257 HB2 -0.12 0.03 0.16 -0.04 3.26 3.30 2jsdA12 HIS 257 HB3 -0.05 0.04 0.02 -0.04 3.20 3.17 2jsdA12 HIS 257 HD2 0.02 -0.07 0.00 -0.04 6.97 6.87 2jsdA12 HIS 257 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.62 2jsdA12 LEU 258 H -0.26 0.13 0.06 -0.55 8.37 7.76 2jsdA12 LEU 258 HA -0.13 0.08 0.28 -0.75 4.35 3.83 2jsdA12 LEU 258 HB2 -0.20 -0.20 -0.03 -0.04 1.64 1.18 2jsdA12 LEU 258 HB3 -0.43 0.03 0.02 -0.04 1.64 1.22 2jsdA12 LEU 258 HG -0.16 -0.16 -0.20 -0.04 1.64 1.08 2jsdA12 LEU 258 HD13 -1.23 0.02 -0.14 -0.04 0.93 -0.47 2jsdA12 LEU 258 HD23 -0.00 0.04 -0.01 -0.04 0.89 0.87 2jsdA12 PRO 259 HA -0.13 0.14 0.22 -0.51 4.44 4.16 2jsdA12 PRO 259 HB2 -0.03 0.06 -0.08 -0.04 2.28 2.19 2jsdA12 PRO 259 HB3 -0.05 0.09 -0.00 -0.04 2.02 2.01 2jsdA12 PRO 259 HG2 -0.01 -0.20 -0.08 -0.04 2.03 1.70 2jsdA12 PRO 259 HG3 -0.02 0.28 -0.38 -0.04 2.03 1.87 2jsdA12 PRO 259 HD2 -0.04 -0.08 0.05 -0.04 3.68 3.56 2jsdA12 PRO 259 HD3 -0.02 0.24 0.06 -0.04 3.65 3.90 2jsdA12 LYS 260 H -0.01 -0.02 0.10 -0.55 8.42 7.93 2jsdA12 LYS 260 HA 0.05 0.18 0.54 -0.75 4.32 4.33 2jsdA12 LYS 260 HB2 0.02 0.24 -0.09 -0.04 1.87 2.00 2jsdA12 LYS 260 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 2jsdA12 LYS 260 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 2jsdA12 LYS 260 HG3 0.03 0.04 0.00 -0.04 1.46 1.49 2jsdA12 LYS 260 HD2 0.05 -0.08 -0.45 -0.04 1.69 1.16 2jsdA12 LYS 260 HD3 0.04 0.04 -0.08 -0.04 1.68 1.64 2jsdA12 LYS 260 HE2 0.03 0.04 -0.03 -0.04 2.99 2.98 2jsdA12 LYS 260 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 2jsdA12 ASP 261 H 0.03 0.72 0.31 -0.55 8.40 8.92 2jsdA12 ASP 261 HA 0.06 0.15 0.23 -0.75 4.63 4.31 2jsdA12 ASP 261 HB2 0.05 0.07 -0.11 -0.04 2.71 2.68 2jsdA12 ASP 261 HB3 0.07 -0.13 0.00 -0.04 2.70 2.59 2jsdA12 ASP 262 H 0.06 0.03 -0.19 -0.55 8.40 7.75 2jsdA12 ASP 262 HA 0.21 0.15 0.41 -0.75 4.63 4.65 2jsdA12 ASP 262 HB2 -0.04 0.11 0.00 -0.04 2.71 2.74 2jsdA12 ASP 262 HB3 0.35 0.12 0.11 -0.04 2.70 3.24 2jsdA12 VAL 263 H 0.10 0.27 -0.38 -0.55 8.24 7.68 2jsdA12 VAL 263 HA 0.21 0.07 0.43 -0.75 4.13 4.08 2jsdA12 VAL 263 HB 0.10 0.13 0.18 -0.04 2.12 2.49 2jsdA12 VAL 263 HG13 0.10 0.02 -0.01 -0.04 0.97 1.04 2jsdA12 VAL 263 HG23 0.12 -0.03 -0.06 -0.04 0.95 0.94 2jsdA12 LYS 264 H 0.10 0.31 -0.03 -0.55 8.42 8.25 2jsdA12 LYS 264 HA 0.09 0.10 0.44 -0.75 4.32 4.20 2jsdA12 LYS 264 HB2 0.06 0.02 0.09 -0.04 1.87 2.01 2jsdA12 LYS 264 HB3 0.06 -0.00 0.08 -0.04 1.79 1.88 2jsdA12 LYS 264 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.41 2jsdA12 LYS 264 HG3 0.07 0.01 0.06 -0.04 1.46 1.56 2jsdA12 LYS 264 HD2 0.06 0.09 -0.37 -0.04 1.69 1.43 2jsdA12 LYS 264 HD3 0.05 -0.01 -0.07 -0.04 1.68 1.60 2jsdA12 LYS 264 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.91 2jsdA12 LYS 264 HE3 0.06 0.05 0.07 -0.04 2.99 3.13 2jsdA12 GLY 265 H 0.15 0.03 -0.77 -0.55 8.43 7.29 2jsdA12 GLY 265 HA2 0.08 0.10 0.60 -0.51 4.01 4.28 2jsdA12 GLY 265 HA3 0.15 -0.02 0.32 -0.51 4.01 3.94 2jsdA12 ILE 266 H 0.33 0.56 0.15 -0.55 8.25 8.74 2jsdA12 ILE 266 HA 0.17 0.03 0.24 -0.75 4.18 3.87 2jsdA12 ILE 266 HB 0.37 -0.04 0.13 -0.04 1.89 2.31 2jsdA12 ILE 266 HG12 0.33 0.01 -0.11 -0.04 1.49 1.67 2jsdA12 ILE 266 HG13 0.30 -0.01 0.05 -0.04 1.21 1.50 2jsdA12 ILE 266 HG23 0.41 0.04 0.06 -0.04 0.93 1.41 2jsdA12 ILE 266 HD13 0.11 0.02 -0.06 -0.04 0.88 0.91 2jsdA12 GLN 267 H 0.17 0.48 -0.27 -0.55 8.47 8.31 2jsdA12 GLN 267 HA 0.16 0.01 0.45 -0.75 4.36 4.22 2jsdA12 GLN 267 HB2 0.09 -0.06 0.11 -0.04 2.15 2.25 2jsdA12 GLN 267 HB3 0.11 0.12 0.08 -0.04 2.02 2.29 2jsdA12 GLN 267 HG2 0.08 -0.07 -0.02 -0.04 2.40 2.34 2jsdA12 GLN 267 HG3 0.10 0.08 -0.03 -0.04 2.39 2.50 2jsdA12 GLN 267 HE21 0.06 0.41 0.05 -0.04 6.97 7.45 2jsdA12 GLN 267 HE22 0.04 -0.08 -0.09 -0.04 7.69 7.52 2jsdA12 ALA 268 H 0.10 0.49 -0.44 -0.55 8.40 8.00 2jsdA12 ALA 268 HA 0.04 0.03 0.47 -0.75 4.34 4.12 2jsdA12 ALA 268 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2jsdA12 LEU 269 H 0.09 0.20 -0.63 -0.55 8.37 7.48 2jsdA12 LEU 269 HA -0.08 0.14 0.75 -0.75 4.35 4.40 2jsdA12 LEU 269 HB2 -0.15 -0.00 0.11 -0.04 1.64 1.56 2jsdA12 LEU 269 HB3 -0.21 0.04 0.01 -0.04 1.64 1.45 2jsdA12 LEU 269 HG 0.07 0.05 -0.06 -0.04 1.64 1.66 2jsdA12 LEU 269 HD13 0.05 -0.01 -0.23 -0.04 0.93 0.70 2jsdA12 LEU 269 HD23 -0.03 -0.00 -0.30 -0.04 0.89 0.52 2jsdA12 TYR 270 H 0.23 0.33 0.13 -0.55 8.29 8.43 2jsdA12 TYR 270 HA 0.06 0.19 0.41 -0.75 4.56 4.46 2jsdA12 TYR 270 HB2 0.04 -0.06 -0.10 -0.04 3.06 2.91 2jsdA12 TYR 270 HB3 0.03 0.04 -0.04 -0.04 2.98 2.97 2jsdA12 TYR 270 HD2 0.06 0.07 -0.07 -0.04 7.15 7.16 2jsdA12 TYR 270 HE2 0.05 0.00 0.00 -0.04 6.85 6.86 2jsdA12 GLY 271 H 0.13 0.22 -0.06 -0.55 8.43 8.18 2jsdA12 GLY 271 HA2 0.07 0.07 0.35 -0.51 4.01 3.98 2jsdA12 GLY 271 HA3 0.06 0.02 0.14 -0.51 4.01 3.71 2jsdA12 PRO 272 HA 0.04 0.18 0.40 -0.51 4.44 4.54 2jsdA12 PRO 272 HB2 0.03 -0.01 0.08 -0.04 2.28 2.33 2jsdA12 PRO 272 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 2jsdA12 PRO 272 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 2jsdA12 PRO 272 HG3 0.06 0.10 0.08 -0.04 2.03 2.23 2jsdA12 PRO 272 HD2 0.06 0.11 0.18 -0.04 3.68 3.99 2jsdA12 PRO 272 HD3 0.09 0.07 0.14 -0.04 3.65 3.91