============================================================================= 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 -12.488 -1.933 4.479 -99.200 -91.000 TRP6 5 1.020 -12.695 0.366 5.119 -99.200 -91.000 TYR 12 0.840 -6.915 6.629 -4.798 -99.200 -91.000 TYR 17 0.840 1.570 13.599 -4.695 -99.200 -91.000 TRP 37 1.040 -5.195 -5.332 -2.798 -99.200 -91.000 TRP6 37 1.020 -4.720 -7.362 -1.621 -99.200 -91.000 PHE 45 1.000 -8.895 -0.215 -2.577 -99.200 -91.000 PHE 59 1.000 5.597 8.384 -0.411 -99.200 -91.000 HIS 64 0.900 4.087 7.725 10.923 -99.200 -91.000 TYR 68 0.840 -0.325 0.988 14.003 -99.200 -91.000 PHE 70 1.000 10.839 6.800 9.969 -99.200 -91.000 HIS 79 0.900 1.974 1.865 9.592 -99.200 -91.000 PHE 81 1.000 -3.787 3.997 11.827 -99.200 -91.000 HIS 92 0.900 0.573 6.872 8.152 -99.200 -91.000 PHE 93 1.000 3.875 3.739 0.568 -99.200 -91.000 TRP 99 1.040 10.341 5.372 -0.892 -99.200 -91.000 TRP6 99 1.020 9.663 3.116 -0.436 -99.200 -91.000 PHE 106 1.000 14.885 -0.131 -0.467 -99.200 -91.000 PHE 109 1.000 2.479 -3.242 -8.928 -99.200 -91.000 HIS 114 0.900 3.210 -6.779 2.533 -99.200 -91.000 PHE 116 1.000 -4.003 0.889 -2.018 -99.200 -91.000 HIS 118 0.900 -0.722 -5.712 6.383 -99.200 -91.000 HIS 124 0.900 2.800 -8.840 7.826 -99.200 -91.000 TYR 133 0.840 7.204 -15.420 3.126 -99.200 -91.000 TYR 136 0.840 14.080 -5.718 -0.651 -99.200 -91.000 TYR 138 0.840 12.146 -4.419 -8.084 -99.200 -91.000 TYR 142 0.840 6.610 -5.320 -18.349 -99.200 -91.000 PHE 144 1.000 3.330 -7.933 -7.851 -99.200 -91.000 HIS 145 0.900 -3.184 -10.965 -10.284 -99.200 -91.000 TYR 158 0.840 -13.480 -5.985 0.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsdA9 GLY 113 HA2 -0.03 -0.03 0.13 -0.51 4.01 3.57 2jsdA9 GLY 113 HA3 -0.04 -0.05 0.19 -0.51 4.01 3.60 2jsdA9 GLU 114 H -0.07 0.31 0.18 -0.55 8.60 8.47 2jsdA9 GLU 114 HA -0.06 0.12 0.58 -0.75 4.29 4.17 2jsdA9 GLU 114 HB2 -0.07 0.01 -0.04 -0.04 2.09 1.95 2jsdA9 GLU 114 HB3 -0.09 -0.10 0.10 -0.04 1.99 1.85 2jsdA9 GLU 114 HG2 -0.05 -0.00 0.14 -0.04 2.34 2.39 2jsdA9 GLU 114 HG3 -0.04 0.07 -0.19 -0.04 2.34 2.14 2jsdA9 PRO 115 HA -0.17 0.10 0.60 -0.51 4.44 4.46 2jsdA9 PRO 115 HB2 -0.15 0.08 0.03 -0.04 2.28 2.20 2jsdA9 PRO 115 HB3 -0.10 -0.03 0.08 -0.04 2.02 1.92 2jsdA9 PRO 115 HG2 -0.11 0.09 0.07 -0.04 2.03 2.04 2jsdA9 PRO 115 HG3 -0.07 0.01 0.08 -0.04 2.03 2.01 2jsdA9 PRO 115 HD2 -0.08 0.12 0.26 -0.04 3.68 3.93 2jsdA9 PRO 115 HD3 -0.07 0.12 0.16 -0.04 3.65 3.81 2jsdA9 LYS 116 H -0.17 0.02 -0.08 -0.55 8.42 7.63 2jsdA9 LYS 116 HA -0.43 0.17 0.61 -0.75 4.32 3.91 2jsdA9 LYS 116 HB2 -0.20 0.03 0.19 -0.04 1.87 1.85 2jsdA9 LYS 116 HB3 -0.15 -0.00 0.17 -0.04 1.79 1.77 2jsdA9 LYS 116 HG2 -0.12 0.03 0.11 -0.04 1.46 1.44 2jsdA9 LYS 116 HG3 -0.12 -0.13 0.08 -0.04 1.46 1.25 2jsdA9 LYS 116 HD2 -0.14 -0.10 -0.27 -0.04 1.69 1.14 2jsdA9 LYS 116 HD3 -0.21 0.21 -0.11 -0.04 1.68 1.53 2jsdA9 LYS 116 HE2 -0.09 0.00 0.05 -0.04 2.99 2.91 2jsdA9 LYS 116 HE3 -0.08 -0.11 -0.03 -0.04 2.99 2.73 2jsdA9 TRP 117 H -0.23 0.20 0.18 -0.55 7.97 7.57 2jsdA9 TRP 117 HA -0.07 -0.03 0.22 -0.75 4.62 3.99 2jsdA9 TRP 117 HB2 -0.27 0.05 0.11 -0.04 3.23 3.08 2jsdA9 TRP 117 HB3 0.00 -0.07 0.06 -0.04 3.23 3.18 2jsdA9 TRP 117 HD1 -0.07 0.10 0.22 -0.04 7.22 7.43 2jsdA9 TRP 117 HE1 0.01 0.44 0.30 -0.04 10.20 10.91 2jsdA9 TRP 117 HE3 -0.01 -0.09 0.04 -0.04 7.59 7.49 2jsdA9 TRP 117 HZ2 0.02 0.07 0.01 -0.04 7.44 7.49 2jsdA9 TRP 117 HZ3 -0.00 -0.03 0.05 -0.04 7.13 7.11 2jsdA9 TRP 117 HH2 0.00 0.20 0.05 -0.04 7.19 7.40 2jsdA9 LYS 118 H 0.16 0.08 0.16 -0.55 8.42 8.27 2jsdA9 LYS 118 HA 0.03 0.19 0.62 -0.75 4.32 4.40 2jsdA9 LYS 118 HB2 0.02 0.05 0.10 -0.04 1.87 1.99 2jsdA9 LYS 118 HB3 0.07 -0.05 0.04 -0.04 1.79 1.81 2jsdA9 LYS 118 HG2 0.02 -0.04 0.04 -0.04 1.46 1.43 2jsdA9 LYS 118 HG3 0.03 -0.04 0.09 -0.04 1.46 1.50 2jsdA9 LYS 118 HD2 0.01 0.07 0.09 -0.04 1.69 1.81 2jsdA9 LYS 118 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2jsdA9 LYS 118 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 2jsdA9 LYS 118 HE3 0.01 -0.03 0.04 -0.04 2.99 2.96 2jsdA9 LYS 119 H 0.24 0.11 -0.14 -0.55 8.42 8.07 2jsdA9 LYS 119 HA 0.08 0.19 0.81 -0.75 4.32 4.66 2jsdA9 LYS 119 HB2 0.05 -0.04 0.11 -0.04 1.87 1.95 2jsdA9 LYS 119 HB3 0.09 -0.01 -0.23 -0.04 1.79 1.60 2jsdA9 LYS 119 HG2 -0.00 -0.22 -0.21 -0.04 1.46 0.99 2jsdA9 LYS 119 HG3 0.03 0.01 -0.00 -0.04 1.46 1.46 2jsdA9 LYS 119 HD2 0.13 -0.04 -0.14 -0.04 1.69 1.61 2jsdA9 LYS 119 HD3 -0.07 0.19 -0.16 -0.04 1.68 1.60 2jsdA9 LYS 119 HE2 0.25 -0.10 -0.01 -0.04 2.99 3.08 2jsdA9 LYS 119 HE3 0.43 0.02 0.01 -0.04 2.99 3.41 2jsdA9 ASN 120 H 0.03 0.10 0.16 -0.55 8.53 8.28 2jsdA9 ASN 120 HA -0.01 0.19 0.58 -0.75 4.76 4.76 2jsdA9 ASN 120 HB2 -0.01 -0.07 0.14 -0.04 2.88 2.90 2jsdA9 ASN 120 HB3 -0.06 0.09 0.22 -0.04 2.79 3.00 2jsdA9 ASN 120 HD21 -0.01 0.24 -0.14 -0.04 7.03 7.07 2jsdA9 ASN 120 HD22 0.10 0.05 -0.06 -0.04 7.74 7.78 2jsdA9 THR 121 H -0.05 0.02 0.03 -0.55 8.28 7.74 2jsdA9 THR 121 HA -0.13 0.30 0.90 -0.75 4.39 4.70 2jsdA9 THR 121 HB -0.05 0.04 0.04 -0.04 4.32 4.31 2jsdA9 THR 121 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.15 2jsdA9 LEU 122 H -0.28 0.64 0.34 -0.55 8.37 8.52 2jsdA9 LEU 122 HA -0.32 0.13 0.86 -0.75 4.35 4.27 2jsdA9 LEU 122 HB2 -0.92 -0.05 0.02 -0.04 1.64 0.65 2jsdA9 LEU 122 HB3 -0.50 0.01 0.01 -0.04 1.64 1.12 2jsdA9 LEU 122 HG -0.61 0.03 -0.37 -0.04 1.64 0.66 2jsdA9 LEU 122 HD13 -1.20 0.00 -0.12 -0.04 0.93 -0.43 2jsdA9 LEU 122 HD23 -1.29 0.02 -0.05 -0.04 0.89 -0.47 2jsdA9 THR 123 H -0.12 0.15 0.21 -0.55 8.28 7.98 2jsdA9 THR 123 HA 0.05 0.41 1.00 -0.75 4.39 5.10 2jsdA9 THR 123 HB -0.00 0.05 0.02 -0.04 4.32 4.34 2jsdA9 THR 123 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.04 2jsdA9 TYR 124 H 0.06 0.55 0.37 -0.55 8.29 8.72 2jsdA9 TYR 124 HA 0.03 0.31 0.85 -0.75 4.56 5.00 2jsdA9 TYR 124 HB2 0.08 0.10 0.09 -0.04 3.06 3.29 2jsdA9 TYR 124 HB3 0.19 -0.02 -0.26 -0.04 2.98 2.85 2jsdA9 TYR 124 HD2 0.10 0.02 -0.41 -0.04 7.15 6.82 2jsdA9 TYR 124 HE2 0.05 0.00 -0.16 -0.04 6.85 6.70 2jsdA9 ARG 125 H 0.19 0.62 0.32 -0.55 8.46 9.04 2jsdA9 ARG 125 HA -0.04 0.12 0.79 -0.75 4.34 4.45 2jsdA9 ARG 125 HB2 -0.01 0.02 -0.27 -0.04 1.90 1.60 2jsdA9 ARG 125 HB3 0.02 -0.08 -0.00 -0.04 1.80 1.70 2jsdA9 ARG 125 HG2 -0.00 0.05 -0.13 -0.04 1.67 1.54 2jsdA9 ARG 125 HG3 0.00 0.09 -0.29 -0.04 1.67 1.43 2jsdA9 ARG 125 HD2 -0.02 -0.12 0.14 -0.04 3.22 3.18 2jsdA9 ARG 125 HD3 -0.05 0.15 -0.04 -0.04 3.22 3.24 2jsdA9 ILE 126 H 0.05 0.18 0.17 -0.55 8.25 8.10 2jsdA9 ILE 126 HA -0.00 0.15 0.96 -0.75 4.18 4.53 2jsdA9 ILE 126 HB -0.07 0.00 0.11 -0.04 1.89 1.89 2jsdA9 ILE 126 HG12 0.12 0.02 -0.01 -0.04 1.49 1.58 2jsdA9 ILE 126 HG13 0.24 -0.03 0.04 -0.04 1.21 1.42 2jsdA9 ILE 126 HG23 -0.56 -0.00 -0.08 -0.04 0.93 0.25 2jsdA9 ILE 126 HD13 0.26 -0.01 0.00 -0.04 0.88 1.09 2jsdA9 SER 127 H -0.05 0.59 0.37 -0.55 8.46 8.82 2jsdA9 SER 127 HA -0.04 0.16 0.72 -0.75 4.49 4.58 2jsdA9 SER 127 HB2 -0.00 0.01 -0.04 -0.04 3.95 3.87 2jsdA9 SER 127 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2jsdA9 LYS 128 H -0.09 0.31 0.36 -0.55 8.42 8.45 2jsdA9 LYS 128 HA -0.02 0.11 0.76 -0.75 4.32 4.42 2jsdA9 LYS 128 HB2 0.04 0.12 -0.10 -0.04 1.87 1.89 2jsdA9 LYS 128 HB3 0.09 -0.17 0.17 -0.04 1.79 1.83 2jsdA9 LYS 128 HG2 0.20 -0.13 -0.02 -0.04 1.46 1.47 2jsdA9 LYS 128 HG3 0.09 -0.05 0.13 -0.04 1.46 1.60 2jsdA9 LYS 128 HD2 0.06 0.08 0.04 -0.04 1.69 1.83 2jsdA9 LYS 128 HD3 0.08 -0.01 0.05 -0.04 1.68 1.76 2jsdA9 LYS 128 HE2 0.04 0.04 0.07 -0.04 2.99 3.10 2jsdA9 LYS 128 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 2jsdA9 TYR 129 H 0.13 0.19 0.17 -0.55 8.29 8.22 2jsdA9 TYR 129 HA 0.04 0.14 0.75 -0.75 4.56 4.73 2jsdA9 TYR 129 HB2 -0.02 0.03 0.03 -0.04 3.06 3.06 2jsdA9 TYR 129 HB3 -0.07 0.01 0.13 -0.04 2.98 3.01 2jsdA9 TYR 129 HD2 0.05 0.03 -0.03 -0.04 7.15 7.16 2jsdA9 TYR 129 HE2 0.06 0.06 0.01 -0.04 6.85 6.94 2jsdA9 THR 130 H -0.19 0.24 0.19 -0.55 8.28 7.96 2jsdA9 THR 130 HA -0.28 0.25 0.80 -0.75 4.39 4.40 2jsdA9 THR 130 HB -2.30 0.05 -0.13 -0.04 4.32 1.90 2jsdA9 THR 130 HG23 -0.46 -0.05 -0.03 -0.04 1.22 0.64 2jsdA9 PRO 131 HA -0.03 0.08 0.32 -0.51 4.44 4.31 2jsdA9 PRO 131 HB2 0.01 0.04 0.02 -0.04 2.28 2.30 2jsdA9 PRO 131 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 2jsdA9 PRO 131 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 2jsdA9 PRO 131 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 2jsdA9 PRO 131 HD2 -0.02 0.14 0.24 -0.04 3.68 4.00 2jsdA9 PRO 131 HD3 -0.01 0.18 0.18 -0.04 3.65 3.96 2jsdA9 SER 132 H 0.02 0.10 -0.27 -0.55 8.46 7.76 2jsdA9 SER 132 HA 0.04 0.09 0.50 -0.75 4.49 4.36 2jsdA9 SER 132 HB2 0.19 -0.02 0.08 -0.04 3.95 4.15 2jsdA9 SER 132 HB3 0.18 0.02 -0.11 -0.04 3.93 3.99 2jsdA9 MET 133 H -0.03 0.38 -0.29 -0.55 8.47 7.98 2jsdA9 MET 133 HA 0.01 0.04 0.56 -0.75 4.52 4.38 2jsdA9 MET 133 HB2 0.04 -0.08 -0.13 -0.04 2.15 1.94 2jsdA9 MET 133 HB3 0.07 0.06 -0.02 -0.04 2.03 2.10 2jsdA9 MET 133 HG2 0.10 -0.03 -0.50 -0.04 2.63 2.16 2jsdA9 MET 133 HG3 -0.02 0.01 -0.07 -0.04 2.56 2.44 2jsdA9 MET 133 HE3 0.15 -0.01 -0.20 -0.04 2.10 2.00 2jsdA9 SER 134 H -0.02 0.12 0.12 -0.55 8.46 8.14 2jsdA9 SER 134 HA -0.12 0.19 0.47 -0.75 4.49 4.28 2jsdA9 SER 134 HB2 -0.04 0.01 0.15 -0.04 3.95 4.03 2jsdA9 SER 134 HB3 -0.08 -0.09 0.09 -0.04 3.93 3.81 2jsdA9 SER 135 H -0.30 0.23 0.19 -0.55 8.46 8.04 2jsdA9 SER 135 HA -0.86 0.10 0.30 -0.75 4.49 3.28 2jsdA9 SER 135 HB2 -0.43 0.08 0.04 -0.04 3.95 3.60 2jsdA9 SER 135 HB3 -1.24 0.07 0.13 -0.04 3.93 2.85 2jsdA9 VAL 136 H -0.09 0.04 -0.30 -0.55 8.24 7.34 2jsdA9 VAL 136 HA 0.03 0.15 0.60 -0.75 4.13 4.16 2jsdA9 VAL 136 HB -0.02 0.04 0.06 -0.04 2.12 2.16 2jsdA9 VAL 136 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2jsdA9 VAL 136 HG23 0.01 0.03 0.00 -0.04 0.95 0.94 2jsdA9 GLU 137 H -0.01 0.13 -0.19 -0.55 8.60 7.99 2jsdA9 GLU 137 HA 0.03 0.10 0.45 -0.75 4.29 4.12 2jsdA9 GLU 137 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 2jsdA9 GLU 137 HB3 0.04 0.03 0.01 -0.04 1.99 2.04 2jsdA9 GLU 137 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 2jsdA9 GLU 137 HG3 0.00 -0.11 0.09 -0.04 2.34 2.29 2jsdA9 VAL 138 H 0.06 0.59 -0.15 -0.55 8.24 8.19 2jsdA9 VAL 138 HA 0.10 0.04 0.51 -0.75 4.13 4.03 2jsdA9 VAL 138 HB 0.36 0.06 0.03 -0.04 2.12 2.53 2jsdA9 VAL 138 HG13 0.29 0.01 -0.11 -0.04 0.97 1.12 2jsdA9 VAL 138 HG23 0.15 0.00 -0.07 -0.04 0.95 0.99 2jsdA9 ASP 139 H 0.17 0.40 -0.18 -0.55 8.40 8.24 2jsdA9 ASP 139 HA 0.16 0.04 0.35 -0.75 4.63 4.43 2jsdA9 ASP 139 HB2 0.19 0.18 0.22 -0.04 2.71 3.26 2jsdA9 ASP 139 HB3 0.10 0.01 0.21 -0.04 2.70 2.97 2jsdA9 LYS 140 H 0.05 0.65 -0.07 -0.55 8.42 8.49 2jsdA9 LYS 140 HA -0.02 0.01 0.41 -0.75 4.32 3.97 2jsdA9 LYS 140 HB2 0.01 -0.01 0.14 -0.04 1.87 1.96 2jsdA9 LYS 140 HB3 0.01 0.05 0.18 -0.04 1.79 2.00 2jsdA9 LYS 140 HG2 -0.04 -0.02 0.07 -0.04 1.46 1.43 2jsdA9 LYS 140 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 2jsdA9 LYS 140 HD2 0.00 -0.00 -0.09 -0.04 1.69 1.56 2jsdA9 LYS 140 HD3 -0.05 -0.01 -0.31 -0.04 1.68 1.27 2jsdA9 LYS 140 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2jsdA9 LYS 140 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 2jsdA9 ALA 141 H 0.03 0.44 -0.40 -0.55 8.40 7.92 2jsdA9 ALA 141 HA -0.06 0.01 0.63 -0.75 4.34 4.17 2jsdA9 ALA 141 HB3 0.07 -0.01 0.15 -0.04 1.41 1.57 2jsdA9 VAL 142 H 0.02 0.61 -0.06 -0.55 8.24 8.26 2jsdA9 VAL 142 HA 0.02 -0.02 0.46 -0.75 4.13 3.83 2jsdA9 VAL 142 HB 0.07 -0.05 0.04 -0.04 2.12 2.13 2jsdA9 VAL 142 HG13 0.13 0.04 -0.05 -0.04 0.97 1.05 2jsdA9 VAL 142 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 2jsdA9 GLU 143 H -0.09 0.45 -0.25 -0.55 8.60 8.16 2jsdA9 GLU 143 HA -0.16 0.03 0.32 -0.75 4.29 3.73 2jsdA9 GLU 143 HB2 -0.07 -0.02 0.10 -0.04 2.09 2.07 2jsdA9 GLU 143 HB3 -0.05 0.07 0.12 -0.04 1.99 2.08 2jsdA9 GLU 143 HG2 -0.08 -0.06 0.09 -0.04 2.34 2.25 2jsdA9 GLU 143 HG3 -0.19 -0.02 0.12 -0.04 2.34 2.22 2jsdA9 MET 144 H -0.30 0.33 -0.25 -0.55 8.47 7.70 2jsdA9 MET 144 HA -0.35 0.04 0.21 -0.75 4.52 3.67 2jsdA9 MET 144 HB2 -1.30 0.10 0.09 -0.04 2.15 1.00 2jsdA9 MET 144 HB3 -1.35 -0.07 0.06 -0.04 2.03 0.63 2jsdA9 MET 144 HG2 -0.40 -0.04 0.07 -0.04 2.63 2.22 2jsdA9 MET 144 HG3 -0.45 0.23 0.19 -0.04 2.56 2.49 2jsdA9 MET 144 HE3 -0.14 0.01 0.04 -0.04 2.10 1.97 2jsdA9 ALA 145 H -0.24 0.24 -0.41 -0.55 8.40 7.44 2jsdA9 ALA 145 HA -0.02 0.04 0.46 -0.75 4.34 4.06 2jsdA9 ALA 145 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.29 2jsdA9 LEU 146 H -0.77 0.45 0.05 -0.55 8.37 7.56 2jsdA9 LEU 146 HA -0.68 0.04 0.35 -0.75 4.35 3.30 2jsdA9 LEU 146 HB2 -0.83 -0.02 0.07 -0.04 1.64 0.82 2jsdA9 LEU 146 HB3 -1.86 -0.01 0.06 -0.04 1.64 -0.21 2jsdA9 LEU 146 HG -0.44 0.15 0.18 -0.04 1.64 1.49 2jsdA9 LEU 146 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.80 2jsdA9 LEU 146 HD23 -0.60 -0.03 -0.15 -0.04 0.89 0.06 2jsdA9 GLN 147 H -0.24 0.48 -0.17 -0.55 8.47 8.00 2jsdA9 GLN 147 HA -0.04 0.07 0.49 -0.75 4.36 4.13 2jsdA9 GLN 147 HB2 -0.11 0.04 0.10 -0.04 2.15 2.13 2jsdA9 GLN 147 HB3 -0.16 0.02 0.00 -0.04 2.02 1.84 2jsdA9 GLN 147 HG2 -0.09 -0.04 -0.04 -0.04 2.40 2.19 2jsdA9 GLN 147 HG3 -0.10 0.01 -0.06 -0.04 2.39 2.19 2jsdA9 GLN 147 HE21 -0.06 -0.00 -0.01 -0.04 6.97 6.86 2jsdA9 GLN 147 HE22 -0.03 0.05 0.02 -0.04 7.69 7.69 2jsdA9 ALA 148 H -0.21 0.41 -0.24 -0.55 8.40 7.82 2jsdA9 ALA 148 HA -0.17 0.01 0.48 -0.75 4.34 3.90 2jsdA9 ALA 148 HB3 -0.41 0.05 0.09 -0.04 1.41 1.09 2jsdA9 TRP 149 H -0.10 0.37 -0.19 -0.55 7.97 7.50 2jsdA9 TRP 149 HA 0.01 0.00 0.48 -0.75 4.62 4.36 2jsdA9 TRP 149 HB2 0.12 0.17 0.11 -0.04 3.23 3.58 2jsdA9 TRP 149 HB3 0.07 0.01 0.00 -0.04 3.23 3.28 2jsdA9 TRP 149 HD1 -0.25 0.02 -0.12 -0.04 7.22 6.83 2jsdA9 TRP 149 HE1 0.07 0.09 0.05 -0.04 10.20 10.37 2jsdA9 TRP 149 HE3 0.06 0.02 -0.01 -0.04 7.59 7.62 2jsdA9 TRP 149 HZ2 0.02 0.14 -0.06 -0.04 7.44 7.50 2jsdA9 TRP 149 HZ3 0.04 0.15 0.05 -0.04 7.13 7.33 2jsdA9 TRP 149 HH2 -0.03 -0.11 -0.00 -0.04 7.19 7.00 2jsdA9 SER 150 H 0.13 0.28 -0.18 -0.55 8.46 8.15 2jsdA9 SER 150 HA 0.01 0.23 0.65 -0.75 4.49 4.63 2jsdA9 SER 150 HB2 0.08 -0.07 0.22 -0.04 3.95 4.14 2jsdA9 SER 150 HB3 0.01 0.01 0.22 -0.04 3.93 4.13 2jsdA9 SER 151 H -0.04 0.13 -0.69 -0.55 8.46 7.31 2jsdA9 SER 151 HA -0.08 0.06 0.67 -0.75 4.49 4.39 2jsdA9 SER 151 HB2 -0.17 0.05 0.20 -0.04 3.95 4.00 2jsdA9 SER 151 HB3 -0.19 -0.02 0.04 -0.04 3.93 3.73 2jsdA9 ALA 152 H 0.02 0.23 -0.06 -0.55 8.40 8.05 2jsdA9 ALA 152 HA 0.04 0.03 0.60 -0.75 4.34 4.25 2jsdA9 ALA 152 HB3 0.12 -0.01 0.13 -0.04 1.41 1.61 2jsdA9 VAL 153 H 0.04 0.39 -0.12 -0.55 8.24 8.00 2jsdA9 VAL 153 HA 0.04 0.12 0.52 -0.75 4.13 4.04 2jsdA9 VAL 153 HB 0.02 0.04 -0.14 -0.04 2.12 2.00 2jsdA9 VAL 153 HG13 0.14 -0.01 -0.24 -0.04 0.97 0.83 2jsdA9 VAL 153 HG23 -0.06 -0.03 -0.19 -0.04 0.95 0.63 2jsdA9 PRO 154 HA -0.03 0.12 0.41 -0.51 4.44 4.43 2jsdA9 PRO 154 HB2 -0.00 -0.02 0.20 -0.04 2.28 2.42 2jsdA9 PRO 154 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 2jsdA9 PRO 154 HG2 0.03 0.08 0.05 -0.04 2.03 2.15 2jsdA9 PRO 154 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 2jsdA9 PRO 154 HD2 0.04 0.12 0.12 -0.04 3.68 3.93 2jsdA9 PRO 154 HD3 0.02 0.11 0.09 -0.04 3.65 3.83 2jsdA9 LEU 155 H -0.09 0.71 0.13 -0.55 8.37 8.56 2jsdA9 LEU 155 HA -0.15 0.12 0.81 -0.75 4.35 4.37 2jsdA9 LEU 155 HB2 -0.47 0.13 0.15 -0.04 1.64 1.41 2jsdA9 LEU 155 HB3 -0.50 -0.04 -0.20 -0.04 1.64 0.86 2jsdA9 LEU 155 HG -0.24 0.02 -0.27 -0.04 1.64 1.11 2jsdA9 LEU 155 HD13 -0.60 -0.02 -0.35 -0.04 0.93 -0.08 2jsdA9 LEU 155 HD23 -1.10 -0.01 -0.14 -0.04 0.89 -0.40 2jsdA9 SER 156 H -0.21 0.66 0.27 -0.55 8.46 8.64 2jsdA9 SER 156 HA 0.00 0.10 0.74 -0.75 4.49 4.58 2jsdA9 SER 156 HB2 -0.04 -0.04 -0.04 -0.04 3.95 3.78 2jsdA9 SER 156 HB3 0.00 -0.01 -0.12 -0.04 3.93 3.77 2jsdA9 PHE 157 H 0.27 0.19 0.11 -0.55 8.34 8.35 2jsdA9 PHE 157 HA -0.00 0.21 0.85 -0.75 4.62 4.92 2jsdA9 PHE 157 HB2 -0.02 -0.07 0.09 -0.04 3.15 3.12 2jsdA9 PHE 157 HB3 0.15 0.02 -0.14 -0.04 3.06 3.05 2jsdA9 PHE 157 HD2 0.00 0.04 -0.09 -0.04 7.28 7.20 2jsdA9 PHE 157 HE2 0.01 0.04 -0.07 -0.04 7.38 7.32 2jsdA9 PHE 157 HZ -0.07 0.03 -0.11 -0.04 7.32 7.13 2jsdA9 VAL 158 H 0.13 0.87 0.35 -0.55 8.24 9.04 2jsdA9 VAL 158 HA 0.10 0.07 0.83 -0.75 4.13 4.37 2jsdA9 VAL 158 HB -0.01 0.05 0.04 -0.04 2.12 2.17 2jsdA9 VAL 158 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 2jsdA9 VAL 158 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 2jsdA9 ARG 159 H -0.09 0.10 0.15 -0.55 8.46 8.07 2jsdA9 ARG 159 HA -0.70 0.20 0.91 -0.75 4.34 3.99 2jsdA9 ARG 159 HB2 -0.59 0.12 0.12 -0.04 1.90 1.51 2jsdA9 ARG 159 HB3 -1.14 -0.05 0.06 -0.04 1.80 0.63 2jsdA9 ARG 159 HG2 -0.12 -0.04 0.09 -0.04 1.67 1.55 2jsdA9 ARG 159 HG3 -0.15 0.01 -0.12 -0.04 1.67 1.36 2jsdA9 ARG 159 HD2 -0.12 0.02 -0.01 -0.04 3.22 3.06 2jsdA9 ARG 159 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 2jsdA9 ILE 160 H -0.24 0.68 0.37 -0.55 8.25 8.51 2jsdA9 ILE 160 HA -0.07 0.10 0.77 -0.75 4.18 4.23 2jsdA9 ILE 160 HB -0.04 0.05 0.03 -0.04 1.89 1.89 2jsdA9 ILE 160 HG12 -0.05 -0.06 -0.20 -0.04 1.49 1.14 2jsdA9 ILE 160 HG13 -0.06 -0.01 -0.20 -0.04 1.21 0.90 2jsdA9 ILE 160 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.78 2jsdA9 ILE 160 HD13 -0.01 0.02 -0.56 -0.04 0.88 0.29 2jsdA9 ASN 161 H -0.04 0.12 0.15 -0.55 8.53 8.21 2jsdA9 ASN 161 HA -0.03 0.16 0.84 -0.75 4.76 4.98 2jsdA9 ASN 161 HB2 -0.03 -0.01 0.07 -0.04 2.88 2.88 2jsdA9 ASN 161 HB3 -0.02 -0.00 0.06 -0.04 2.79 2.79 2jsdA9 ASN 161 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 2jsdA9 ASN 161 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2jsdA9 SER 162 H -0.02 0.11 0.10 -0.55 8.46 8.10 2jsdA9 SER 162 HA -0.01 0.17 0.76 -0.75 4.49 4.66 2jsdA9 SER 162 HB2 -0.00 -0.00 -0.00 -0.04 3.95 3.90 2jsdA9 SER 162 HB3 -0.01 0.05 -0.16 -0.04 3.93 3.77 2jsdA9 GLY 163 H -0.00 0.09 0.09 -0.55 8.43 8.06 2jsdA9 GLY 163 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 2jsdA9 GLY 163 HA3 -0.00 0.20 0.69 -0.51 4.01 4.39 2jsdA9 GLU 164 H 0.00 0.15 0.11 -0.55 8.60 8.32 2jsdA9 GLU 164 HA 0.00 0.12 0.76 -0.75 4.29 4.42 2jsdA9 GLU 164 HB2 0.00 -0.09 0.06 -0.04 2.09 2.01 2jsdA9 GLU 164 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 2jsdA9 GLU 164 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 2jsdA9 GLU 164 HG3 -0.00 0.10 0.02 -0.04 2.34 2.41 2jsdA9 ALA 165 H 0.01 0.09 -0.05 -0.55 8.40 7.90 2jsdA9 ALA 165 HA 0.02 0.12 0.42 -0.75 4.34 4.14 2jsdA9 ALA 165 HB3 0.04 0.01 -0.41 -0.04 1.41 1.01 2jsdA9 ASP 166 H 0.03 0.06 0.06 -0.55 8.40 8.01 2jsdA9 ASP 166 HA 0.15 0.29 0.69 -0.75 4.63 5.01 2jsdA9 ASP 166 HB2 -0.08 -0.16 0.30 -0.04 2.71 2.72 2jsdA9 ASP 166 HB3 -0.13 0.05 0.12 -0.04 2.70 2.70 2jsdA9 ILE 167 H 0.05 0.42 0.18 -0.55 8.25 8.35 2jsdA9 ILE 167 HA -0.01 0.38 0.56 -0.75 4.18 4.37 2jsdA9 ILE 167 HB 0.15 -0.02 0.20 -0.04 1.89 2.17 2jsdA9 ILE 167 HG12 0.06 -0.04 -0.04 -0.04 1.49 1.42 2jsdA9 ILE 167 HG13 0.06 0.16 -0.21 -0.04 1.21 1.18 2jsdA9 ILE 167 HG23 -0.26 -0.01 -0.13 -0.04 0.93 0.49 2jsdA9 ILE 167 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 2jsdA9 MET 168 H -0.04 0.33 0.02 -0.55 8.47 8.24 2jsdA9 MET 168 HA 0.03 0.23 1.03 -0.75 4.52 5.05 2jsdA9 MET 168 HB2 -0.03 0.04 0.11 -0.04 2.15 2.24 2jsdA9 MET 168 HB3 0.00 -0.01 -0.01 -0.04 2.03 1.98 2jsdA9 MET 168 HG2 0.02 -0.04 -0.06 -0.04 2.63 2.51 2jsdA9 MET 168 HG3 0.00 0.19 -0.23 -0.04 2.56 2.48 2jsdA9 MET 168 HE3 0.01 0.00 -0.05 -0.04 2.10 2.01 2jsdA9 ILE 169 H 0.01 0.52 0.31 -0.55 8.25 8.55 2jsdA9 ILE 169 HA -0.13 0.33 1.04 -0.75 4.18 4.66 2jsdA9 ILE 169 HB -0.03 -0.00 -0.02 -0.04 1.89 1.79 2jsdA9 ILE 169 HG12 0.02 -0.12 0.13 -0.04 1.49 1.49 2jsdA9 ILE 169 HG13 0.05 -0.03 -0.06 -0.04 1.21 1.13 2jsdA9 ILE 169 HG23 -0.23 -0.00 -0.17 -0.04 0.93 0.49 2jsdA9 ILE 169 HD13 0.13 0.02 -0.18 -0.04 0.88 0.81 2jsdA9 SER 170 H -0.04 0.77 0.31 -0.55 8.46 8.95 2jsdA9 SER 170 HA 0.08 0.04 0.82 -0.75 4.49 4.68 2jsdA9 SER 170 HB2 0.03 0.08 -0.10 -0.04 3.95 3.93 2jsdA9 SER 170 HB3 0.03 -0.07 -0.12 -0.04 3.93 3.73 2jsdA9 PHE 171 H 0.42 0.17 0.05 -0.55 8.34 8.43 2jsdA9 PHE 171 HA 0.10 -0.03 0.72 -0.75 4.62 4.66 2jsdA9 PHE 171 HB2 0.05 0.06 -0.02 -0.04 3.15 3.21 2jsdA9 PHE 171 HB3 0.10 0.05 -0.04 -0.04 3.06 3.13 2jsdA9 PHE 171 HD2 -0.04 0.17 -0.12 -0.04 7.28 7.25 2jsdA9 PHE 171 HE2 -0.65 0.01 -0.05 -0.04 7.38 6.65 2jsdA9 PHE 171 HZ -0.47 -0.05 -0.06 -0.04 7.32 6.70 2jsdA9 GLU 172 H 0.09 0.63 0.33 -0.55 8.60 9.10 2jsdA9 GLU 172 HA -0.09 0.10 0.73 -0.75 4.29 4.28 2jsdA9 GLU 172 HB2 -0.85 -0.01 -0.10 -0.04 2.09 1.08 2jsdA9 GLU 172 HB3 -0.77 0.00 -0.09 -0.04 1.99 1.09 2jsdA9 GLU 172 HG2 -0.27 0.04 -0.70 -0.04 2.34 1.37 2jsdA9 GLU 172 HG3 -1.20 0.06 -0.17 -0.04 2.34 0.99 2jsdA9 ASN 173 H -0.13 0.25 0.09 -0.55 8.53 8.19 2jsdA9 ASN 173 HA -0.87 0.02 0.87 -0.75 4.76 4.03 2jsdA9 ASN 173 HB2 -0.24 -0.01 0.01 -0.04 2.88 2.60 2jsdA9 ASN 173 HB3 -0.01 0.03 -0.06 -0.04 2.79 2.71 2jsdA9 ASN 173 HD21 -0.06 -0.02 -0.10 -0.04 7.03 6.81 2jsdA9 ASN 173 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.65 2jsdA9 GLY 174 H -3.41 0.06 0.10 -0.55 8.43 4.63 2jsdA9 GLY 174 HA2 -0.24 0.00 0.28 -0.51 4.01 3.55 2jsdA9 GLY 174 HA3 -0.28 0.03 0.27 -0.51 4.01 3.53 2jsdA9 ASP 175 H -0.11 0.11 0.10 -0.55 8.40 7.95 2jsdA9 ASP 175 HA -0.18 0.07 0.62 -0.75 4.63 4.39 2jsdA9 ASP 175 HB2 -0.06 -0.01 0.21 -0.04 2.71 2.81 2jsdA9 ASP 175 HB3 -0.06 0.01 0.14 -0.04 2.70 2.75 2jsdA9 HIS 176 H -0.53 0.32 0.14 -0.55 8.41 7.80 2jsdA9 HIS 176 HA -0.07 0.16 0.70 -0.75 4.63 4.67 2jsdA9 HIS 176 HB2 -0.16 0.00 0.09 -0.04 3.26 3.15 2jsdA9 HIS 176 HB3 -0.15 0.09 -0.13 -0.04 3.20 2.96 2jsdA9 HIS 176 HD2 -0.13 0.02 -0.24 -0.04 6.97 6.58 2jsdA9 HIS 176 HE1 0.16 -0.06 -0.22 -0.04 7.75 7.60 2jsdA9 GLY 177 H -0.08 0.07 -0.18 -0.55 8.43 7.69 2jsdA9 GLY 177 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.71 2jsdA9 GLY 177 HA3 0.07 0.15 0.46 -0.51 4.01 4.18 2jsdA9 ASP 178 H -0.14 0.11 0.03 -0.55 8.40 7.85 2jsdA9 ASP 178 HA -0.05 0.08 0.31 -0.75 4.63 4.21 2jsdA9 ASP 178 HB2 -0.39 -0.03 0.04 -0.04 2.71 2.28 2jsdA9 ASP 178 HB3 0.47 0.24 -0.04 -0.04 2.70 3.34 2jsdA9 SER 179 H -0.44 0.21 0.07 -0.55 8.46 7.74 2jsdA9 SER 179 HA -0.22 0.05 0.34 -0.75 4.49 3.91 2jsdA9 SER 179 HB2 -0.29 0.06 0.09 -0.04 3.95 3.77 2jsdA9 SER 179 HB3 -0.20 -0.00 0.10 -0.04 3.93 3.79 2jsdA9 TYR 180 H -0.51 0.00 -1.08 -0.55 8.29 6.15 2jsdA9 TYR 180 HA -0.15 0.14 0.64 -0.75 4.56 4.45 2jsdA9 TYR 180 HB2 -0.37 0.07 0.07 -0.04 3.06 2.78 2jsdA9 TYR 180 HB3 -0.19 0.04 0.01 -0.04 2.98 2.80 2jsdA9 TYR 180 HD2 -0.32 0.05 -0.10 -0.04 7.15 6.74 2jsdA9 TYR 180 HE2 -0.70 0.03 -0.06 -0.04 6.85 6.08 2jsdA9 PRO 181 HA -0.23 0.08 0.40 -0.51 4.44 4.18 2jsdA9 PRO 181 HB2 0.03 -0.12 -0.06 -0.04 2.28 2.10 2jsdA9 PRO 181 HB3 -0.14 -0.06 -0.05 -0.04 2.02 1.73 2jsdA9 PRO 181 HG2 0.03 0.12 -0.05 -0.04 2.03 2.09 2jsdA9 PRO 181 HG3 -0.03 -0.04 -0.03 -0.04 2.03 1.90 2jsdA9 PRO 181 HD2 -0.04 0.14 0.03 -0.04 3.68 3.77 2jsdA9 PRO 181 HD3 -0.11 0.14 -0.07 -0.04 3.65 3.56 2jsdA9 PHE 182 H 0.27 0.08 0.08 -0.55 8.34 8.22 2jsdA9 PHE 182 HA 0.13 0.25 0.64 -0.75 4.62 4.89 2jsdA9 PHE 182 HB2 0.19 0.06 0.15 -0.04 3.15 3.50 2jsdA9 PHE 182 HB3 0.27 0.11 0.00 -0.04 3.06 3.40 2jsdA9 PHE 182 HD2 0.14 0.18 -0.08 -0.04 7.28 7.48 2jsdA9 PHE 182 HE2 0.11 0.06 0.07 -0.04 7.38 7.58 2jsdA9 PHE 182 HZ 0.09 0.12 0.05 -0.04 7.32 7.54 2jsdA9 ASP 183 H -0.23 0.11 0.15 -0.55 8.40 7.89 2jsdA9 ASP 183 HA 0.09 0.13 0.66 -0.75 4.63 4.76 2jsdA9 ASP 183 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 2jsdA9 ASP 183 HB3 0.04 0.11 -0.28 -0.04 2.70 2.52 2jsdA9 GLY 184 H -1.41 -0.13 0.15 -0.55 8.43 6.49 2jsdA9 GLY 184 HA2 -0.49 -0.10 0.31 -0.51 4.01 3.23 2jsdA9 GLY 184 HA3 -0.15 0.19 0.57 -0.51 4.01 4.10 2jsdA9 PRO 185 HA -0.06 -0.03 0.34 -0.51 4.44 4.18 2jsdA9 PRO 185 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 2jsdA9 PRO 185 HB3 -0.03 0.11 0.09 -0.04 2.02 2.15 2jsdA9 PRO 185 HG2 -0.03 0.05 0.12 -0.04 2.03 2.13 2jsdA9 PRO 185 HG3 -0.02 0.02 0.10 -0.04 2.03 2.10 2jsdA9 PRO 185 HD2 -0.04 0.14 0.25 -0.04 3.68 3.98 2jsdA9 PRO 185 HD3 -0.04 0.07 0.20 -0.04 3.65 3.84 2jsdA9 ARG 186 H -0.03 0.06 0.10 -0.55 8.46 8.05 2jsdA9 ARG 186 HA -0.08 -0.01 0.22 -0.75 4.34 3.71 2jsdA9 ARG 186 HB2 -0.04 0.26 0.16 -0.04 1.90 2.24 2jsdA9 ARG 186 HB3 -0.05 -0.11 0.17 -0.04 1.80 1.77 2jsdA9 ARG 186 HG2 -0.03 0.01 0.00 -0.04 1.67 1.61 2jsdA9 ARG 186 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.60 2jsdA9 ARG 186 HD2 -0.01 -0.12 -0.26 -0.04 3.22 2.79 2jsdA9 ARG 186 HD3 -0.02 0.08 -0.18 -0.04 3.22 3.07 2jsdA9 GLY 187 H -0.09 0.07 0.05 -0.55 8.43 7.91 2jsdA9 GLY 187 HA2 -0.04 0.01 0.27 -0.51 4.01 3.73 2jsdA9 GLY 187 HA3 -0.04 0.06 0.18 -0.51 4.01 3.69 2jsdA9 THR 188 H -0.02 0.16 0.12 -0.55 8.28 7.99 2jsdA9 THR 188 HA 0.03 0.02 0.39 -0.75 4.39 4.07 2jsdA9 THR 188 HB 0.05 -0.07 0.10 -0.04 4.32 4.35 2jsdA9 THR 188 HG23 0.11 0.03 -0.18 -0.04 1.22 1.14 2jsdA9 LEU 189 H 0.05 0.17 0.24 -0.55 8.37 8.28 2jsdA9 LEU 189 HA 0.20 0.08 0.56 -0.75 4.35 4.43 2jsdA9 LEU 189 HB2 0.15 0.02 0.12 -0.04 1.64 1.89 2jsdA9 LEU 189 HB3 0.30 -0.05 0.04 -0.04 1.64 1.89 2jsdA9 LEU 189 HG -0.05 0.12 0.10 -0.04 1.64 1.77 2jsdA9 LEU 189 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 2jsdA9 LEU 189 HD23 -0.46 -0.02 -0.19 -0.04 0.89 0.18 2jsdA9 ALA 190 H 0.13 0.18 0.13 -0.55 8.40 8.29 2jsdA9 ALA 190 HA 0.09 0.10 0.84 -0.75 4.34 4.62 2jsdA9 ALA 190 HB3 0.08 0.01 -0.12 -0.04 1.41 1.34 2jsdA9 HIS 191 H -0.24 0.67 0.28 -0.55 8.41 8.57 2jsdA9 HIS 191 HA -0.07 0.01 0.44 -0.75 4.63 4.26 2jsdA9 HIS 191 HB2 -0.13 0.03 0.14 -0.04 3.26 3.26 2jsdA9 HIS 191 HB3 0.00 -0.07 -0.27 -0.04 3.20 2.82 2jsdA9 HIS 191 HD2 0.20 -0.12 -0.14 -0.04 6.97 6.87 2jsdA9 HIS 191 HE1 -0.11 -0.07 -0.28 -0.04 7.75 7.24 2jsdA9 ALA 192 H -0.18 0.15 0.12 -0.55 8.40 7.95 2jsdA9 ALA 192 HA -0.47 0.03 0.80 -0.75 4.34 3.94 2jsdA9 ALA 192 HB3 -0.13 -0.01 -0.03 -0.04 1.41 1.20 2jsdA9 PHE 193 H -0.03 0.34 -0.04 -0.55 8.34 8.06 2jsdA9 PHE 193 HA -0.04 0.04 0.67 -0.75 4.62 4.52 2jsdA9 PHE 193 HB2 -0.08 0.17 0.13 -0.04 3.15 3.33 2jsdA9 PHE 193 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.01 2jsdA9 PHE 193 HD2 0.02 0.10 -0.08 -0.04 7.28 7.28 2jsdA9 PHE 193 HE2 0.21 -0.03 -0.07 -0.04 7.38 7.46 2jsdA9 PHE 193 HZ 0.06 -0.04 0.05 -0.04 7.32 7.35 2jsdA9 ALA 194 H 0.06 0.00 0.07 -0.55 8.40 7.98 2jsdA9 ALA 194 HA 0.01 0.34 0.55 -0.75 4.34 4.49 2jsdA9 ALA 194 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 2jsdA9 PRO 195 HA -0.02 0.09 0.49 -0.51 4.44 4.48 2jsdA9 PRO 195 HB2 -0.83 0.19 0.03 -0.04 2.28 1.62 2jsdA9 PRO 195 HB3 -0.47 0.15 0.04 -0.04 2.02 1.69 2jsdA9 PRO 195 HG2 -0.20 -0.06 -0.05 -0.04 2.03 1.69 2jsdA9 PRO 195 HG3 -0.16 0.07 -0.16 -0.04 2.03 1.75 2jsdA9 PRO 195 HD2 -0.03 0.02 0.19 -0.04 3.68 3.82 2jsdA9 PRO 195 HD3 0.05 0.16 -0.22 -0.04 3.65 3.61 2jsdA9 GLY 196 H -0.55 0.32 0.17 -0.55 8.43 7.83 2jsdA9 GLY 196 HA2 -0.26 0.09 0.35 -0.51 4.01 3.68 2jsdA9 GLY 196 HA3 -0.09 -0.05 0.41 -0.51 4.01 3.77 2jsdA9 GLU 197 H -0.06 -0.02 0.15 -0.55 8.60 8.12 2jsdA9 GLU 197 HA 0.04 0.22 0.63 -0.75 4.29 4.42 2jsdA9 GLU 197 HB2 -0.03 -0.12 0.17 -0.04 2.09 2.07 2jsdA9 GLU 197 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 2jsdA9 GLU 197 HG2 -0.09 -0.04 -0.09 -0.04 2.34 2.09 2jsdA9 GLU 197 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 2jsdA9 GLY 198 H -0.04 -0.10 0.13 -0.55 8.43 7.88 2jsdA9 GLY 198 HA2 -0.04 0.15 0.46 -0.51 4.01 4.08 2jsdA9 GLY 198 HA3 -0.06 -0.12 0.44 -0.51 4.01 3.76 2jsdA9 LEU 199 H -0.18 0.03 0.14 -0.55 8.37 7.82 2jsdA9 LEU 199 HA -0.42 0.10 0.44 -0.75 4.35 3.72 2jsdA9 LEU 199 HB2 -0.70 -0.08 0.07 -0.04 1.64 0.89 2jsdA9 LEU 199 HB3 -1.59 0.08 0.08 -0.04 1.64 0.17 2jsdA9 LEU 199 HG -0.15 -0.11 0.14 -0.04 1.64 1.48 2jsdA9 LEU 199 HD13 0.06 0.01 0.07 -0.04 0.93 1.03 2jsdA9 LEU 199 HD23 -0.09 0.03 0.05 -0.04 0.89 0.84 2jsdA9 GLY 200 H -0.19 -0.20 -0.34 -0.55 8.43 7.15 2jsdA9 GLY 200 HA2 0.14 0.18 0.20 -0.51 4.01 4.02 2jsdA9 GLY 200 HA3 0.00 -0.21 -0.16 -0.51 4.01 3.13 2jsdA9 GLY 201 H 0.20 0.56 -0.05 -0.55 8.43 8.58 2jsdA9 GLY 201 HA2 0.20 0.00 0.22 -0.51 4.01 3.92 2jsdA9 GLY 201 HA3 0.29 0.11 0.33 -0.51 4.01 4.23 2jsdA9 ASP 202 H -0.08 0.54 -0.43 -0.55 8.40 7.89 2jsdA9 ASP 202 HA -0.12 -0.14 0.76 -0.75 4.63 4.38 2jsdA9 ASP 202 HB2 -0.27 0.02 0.17 -0.04 2.71 2.59 2jsdA9 ASP 202 HB3 -0.12 -0.05 0.10 -0.04 2.70 2.58 2jsdA9 THR 203 H -0.25 0.67 0.41 -0.55 8.28 8.56 2jsdA9 THR 203 HA -0.52 0.12 0.81 -0.75 4.39 4.03 2jsdA9 THR 203 HB -0.39 -0.01 0.04 -0.04 4.32 3.92 2jsdA9 THR 203 HG23 -0.63 -0.04 -0.26 -0.04 1.22 0.25 2jsdA9 HIS 204 H -0.61 0.53 0.28 -0.55 8.41 8.07 2jsdA9 HIS 204 HA -0.37 0.33 0.94 -0.75 4.63 4.77 2jsdA9 HIS 204 HB2 -0.27 0.13 0.07 -0.04 3.26 3.14 2jsdA9 HIS 204 HB3 -0.26 -0.08 -0.08 -0.04 3.20 2.74 2jsdA9 HIS 204 HD2 -0.14 0.19 -0.17 -0.04 6.97 6.80 2jsdA9 HIS 204 HE1 0.44 0.01 -0.17 -0.04 7.75 7.99 2jsdA9 PHE 205 H -0.23 0.27 0.23 -0.55 8.34 8.05 2jsdA9 PHE 205 HA -0.08 0.14 0.93 -0.75 4.62 4.85 2jsdA9 PHE 205 HB2 -1.09 -0.09 0.05 -0.04 3.15 1.99 2jsdA9 PHE 205 HB3 -0.58 0.11 -0.03 -0.04 3.06 2.52 2jsdA9 PHE 205 HD2 -0.89 0.07 -0.09 -0.04 7.28 6.33 2jsdA9 PHE 205 HE2 -0.28 0.01 -0.22 -0.04 7.38 6.85 2jsdA9 PHE 205 HZ -0.16 -0.03 -0.15 -0.04 7.32 6.94 2jsdA9 ASP 206 H 0.46 0.43 0.21 -0.55 8.40 8.94 2jsdA9 ASP 206 HA 0.59 0.11 0.54 -0.75 4.63 5.12 2jsdA9 ASP 206 HB2 0.31 0.08 0.06 -0.04 2.71 3.11 2jsdA9 ASP 206 HB3 0.41 0.10 0.20 -0.04 2.70 3.36 2jsdA9 ASN 207 H 0.65 0.32 0.29 -0.55 8.53 9.25 2jsdA9 ASN 207 HA 0.51 0.17 0.55 -0.75 4.76 5.24 2jsdA9 ASN 207 HB2 0.33 0.08 -0.09 -0.04 2.88 3.15 2jsdA9 ASN 207 HB3 0.34 -0.06 -0.06 -0.04 2.79 2.97 2jsdA9 ASN 207 HD21 0.31 0.02 -0.04 -0.04 7.03 7.28 2jsdA9 ASN 207 HD22 0.13 -0.04 0.04 -0.04 7.74 7.83 2jsdA9 ALA 208 H 0.24 0.09 -0.17 -0.55 8.40 8.00 2jsdA9 ALA 208 HA 0.14 0.12 0.49 -0.75 4.34 4.34 2jsdA9 ALA 208 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 2jsdA9 GLU 209 H 0.16 0.17 -0.41 -0.55 8.60 7.97 2jsdA9 GLU 209 HA -0.11 0.13 0.74 -0.75 4.29 4.29 2jsdA9 GLU 209 HB2 -0.13 -0.02 0.10 -0.04 2.09 1.99 2jsdA9 GLU 209 HB3 -0.02 -0.05 -0.07 -0.04 1.99 1.81 2jsdA9 GLU 209 HG2 0.15 -0.08 -0.10 -0.04 2.34 2.27 2jsdA9 GLU 209 HG3 -0.11 0.10 -0.07 -0.04 2.34 2.22 2jsdA9 LYS 210 H -0.50 0.09 0.14 -0.55 8.42 7.59 2jsdA9 LYS 210 HA -0.23 0.11 0.53 -0.75 4.32 3.97 2jsdA9 LYS 210 HB2 -0.44 -0.12 -0.19 -0.04 1.87 1.08 2jsdA9 LYS 210 HB3 -0.23 0.04 0.08 -0.04 1.79 1.64 2jsdA9 LYS 210 HG2 -0.76 -0.02 0.12 -0.04 1.46 0.76 2jsdA9 LYS 210 HG3 -0.47 0.02 0.01 -0.04 1.46 0.99 2jsdA9 LYS 210 HD2 -0.20 0.02 0.01 -0.04 1.69 1.48 2jsdA9 LYS 210 HD3 -0.22 -0.00 0.02 -0.04 1.68 1.44 2jsdA9 LYS 210 HE2 -0.15 0.04 0.02 -0.04 2.99 2.86 2jsdA9 LYS 210 HE3 -0.26 -0.02 0.06 -0.04 2.99 2.74 2jsdA9 TRP 211 H -0.06 0.21 0.22 -0.55 7.97 7.80 2jsdA9 TRP 211 HA 0.09 0.27 0.86 -0.75 4.62 5.09 2jsdA9 TRP 211 HB2 0.02 -0.11 -0.01 -0.04 3.23 3.10 2jsdA9 TRP 211 HB3 0.08 0.00 0.01 -0.04 3.23 3.28 2jsdA9 TRP 211 HD1 0.09 -0.06 -0.07 -0.04 7.22 7.13 2jsdA9 TRP 211 HE1 0.28 0.33 -0.00 -0.04 10.20 10.77 2jsdA9 TRP 211 HE3 0.14 0.01 -0.15 -0.04 7.59 7.55 2jsdA9 TRP 211 HZ2 0.28 0.10 0.10 -0.04 7.44 7.87 2jsdA9 TRP 211 HZ3 0.16 -0.00 -0.23 -0.04 7.13 7.01 2jsdA9 TRP 211 HH2 0.20 0.01 -0.04 -0.04 7.19 7.32 2jsdA9 THR 212 H 0.34 0.81 0.24 -0.55 8.28 9.11 2jsdA9 THR 212 HA 0.15 0.17 0.36 -0.75 4.39 4.32 2jsdA9 THR 212 HB 0.07 0.20 -0.09 -0.04 4.32 4.45 2jsdA9 THR 212 HG23 0.15 -0.03 -0.56 -0.04 1.22 0.75 2jsdA9 MET 213 H 0.14 0.03 0.19 -0.55 8.47 8.28 2jsdA9 MET 213 HA 0.21 0.07 0.49 -0.75 4.52 4.53 2jsdA9 MET 213 HB2 0.13 0.02 0.08 -0.04 2.15 2.33 2jsdA9 MET 213 HB3 0.17 0.09 0.20 -0.04 2.03 2.44 2jsdA9 MET 213 HG2 0.17 -0.07 0.15 -0.04 2.63 2.84 2jsdA9 MET 213 HG3 0.14 -0.06 -0.30 -0.04 2.56 2.29 2jsdA9 MET 213 HE3 0.11 0.00 0.09 -0.04 2.10 2.26 2jsdA9 GLY 214 H 0.15 -0.21 0.10 -0.55 8.43 7.92 2jsdA9 GLY 214 HA2 0.11 0.16 0.37 -0.51 4.01 4.13 2jsdA9 GLY 214 HA3 0.08 -0.06 0.37 -0.51 4.01 3.89 2jsdA9 THR 215 H 0.06 -0.11 0.10 -0.55 8.28 7.79 2jsdA9 THR 215 HA -0.17 0.14 0.31 -0.75 4.39 3.91 2jsdA9 THR 215 HB -0.13 0.04 -0.08 -0.04 4.32 4.11 2jsdA9 THR 215 HG23 -0.24 0.04 0.08 -0.04 1.22 1.06 2jsdA9 ASN 216 H -0.01 -0.00 0.13 -0.55 8.53 8.11 2jsdA9 ASN 216 HA -0.03 0.14 0.43 -0.75 4.76 4.54 2jsdA9 ASN 216 HB2 -0.03 0.04 0.10 -0.04 2.88 2.95 2jsdA9 ASN 216 HB3 -0.03 -0.13 0.16 -0.04 2.79 2.75 2jsdA9 ASN 216 HD21 -0.07 -0.10 -0.11 -0.04 7.03 6.71 2jsdA9 ASN 216 HD22 -0.09 0.03 -0.12 -0.04 7.74 7.52 2jsdA9 GLY 217 H -0.03 -0.10 -0.05 -0.55 8.43 7.70 2jsdA9 GLY 217 HA2 -0.41 0.16 0.53 -0.51 4.01 3.78 2jsdA9 GLY 217 HA3 -0.16 -0.02 0.02 -0.51 4.01 3.34 2jsdA9 PHE 218 H -0.43 0.21 -0.16 -0.55 8.34 7.40 2jsdA9 PHE 218 HA 0.13 0.15 0.40 -0.75 4.62 4.54 2jsdA9 PHE 218 HB2 -0.74 0.13 0.10 -0.04 3.15 2.60 2jsdA9 PHE 218 HB3 -0.07 0.04 -0.03 -0.04 3.06 2.96 2jsdA9 PHE 218 HD2 -0.53 0.09 -0.12 -0.04 7.28 6.68 2jsdA9 PHE 218 HE2 -0.32 -0.00 -0.04 -0.04 7.38 6.98 2jsdA9 PHE 218 HZ -0.28 -0.01 -0.01 -0.04 7.32 6.97 2jsdA9 ASN 219 H 0.27 0.20 0.05 -0.55 8.53 8.50 2jsdA9 ASN 219 HA 0.24 0.20 0.38 -0.75 4.76 4.83 2jsdA9 ASN 219 HB2 -0.32 0.10 -0.05 -0.04 2.88 2.58 2jsdA9 ASN 219 HB3 -0.38 0.01 0.13 -0.04 2.79 2.50 2jsdA9 ASN 219 HD21 -0.38 0.19 0.05 -0.04 7.03 6.85 2jsdA9 ASN 219 HD22 0.13 0.03 0.06 -0.04 7.74 7.92 2jsdA9 LEU 220 H 0.29 0.58 0.36 -0.55 8.37 9.05 2jsdA9 LEU 220 HA 0.07 0.11 0.42 -0.75 4.35 4.19 2jsdA9 LEU 220 HB2 0.10 0.05 0.14 -0.04 1.64 1.89 2jsdA9 LEU 220 HB3 0.08 -0.03 0.14 -0.04 1.64 1.79 2jsdA9 LEU 220 HG -0.43 -0.03 -0.06 -0.04 1.64 1.08 2jsdA9 LEU 220 HD13 -0.88 0.01 -0.05 -0.04 0.93 -0.03 2jsdA9 LEU 220 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.69 2jsdA9 PHE 221 H 0.26 0.13 0.01 -0.55 8.34 8.19 2jsdA9 PHE 221 HA 0.07 0.07 0.20 -0.75 4.62 4.22 2jsdA9 PHE 221 HB2 0.07 0.06 0.19 -0.04 3.15 3.43 2jsdA9 PHE 221 HB3 0.09 -0.03 0.16 -0.04 3.06 3.25 2jsdA9 PHE 221 HD2 0.10 -0.03 0.06 -0.04 7.28 7.36 2jsdA9 PHE 221 HE2 -0.02 -0.05 -0.14 -0.04 7.38 7.12 2jsdA9 PHE 221 HZ -0.40 -0.06 -0.05 -0.04 7.32 6.76 2jsdA9 THR 222 H -0.03 0.06 -0.21 -0.55 8.28 7.56 2jsdA9 THR 222 HA -0.14 0.05 0.42 -0.75 4.39 3.97 2jsdA9 THR 222 HB -0.08 0.10 0.12 -0.04 4.32 4.42 2jsdA9 THR 222 HG23 -0.17 0.02 0.08 -0.04 1.22 1.12 2jsdA9 VAL 223 H 0.16 0.38 -0.13 -0.55 8.24 8.10 2jsdA9 VAL 223 HA 0.14 0.13 0.58 -0.75 4.13 4.23 2jsdA9 VAL 223 HB 0.29 -0.05 -0.02 -0.04 2.12 2.29 2jsdA9 VAL 223 HG13 0.30 0.02 -0.01 -0.04 0.97 1.24 2jsdA9 VAL 223 HG23 0.23 0.03 -0.03 -0.04 0.95 1.14 2jsdA9 ALA 224 H 0.23 0.57 -0.16 -0.55 8.40 8.50 2jsdA9 ALA 224 HA 0.43 0.00 0.27 -0.75 4.34 4.30 2jsdA9 ALA 224 HB3 0.29 0.00 -0.05 -0.04 1.41 1.62 2jsdA9 ALA 225 H 0.29 0.56 0.02 -0.55 8.40 8.73 2jsdA9 ALA 225 HA 0.43 -0.03 0.24 -0.75 4.34 4.23 2jsdA9 ALA 225 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2jsdA9 HIS 226 H 0.37 0.24 -0.49 -0.55 8.41 7.98 2jsdA9 HIS 226 HA 0.27 -0.06 0.28 -0.75 4.63 4.36 2jsdA9 HIS 226 HB2 0.18 0.06 0.03 -0.04 3.26 3.49 2jsdA9 HIS 226 HB3 0.20 0.16 0.05 -0.04 3.20 3.56 2jsdA9 HIS 226 HD2 0.13 -0.03 -0.34 -0.04 6.97 6.68 2jsdA9 HIS 226 HE1 0.28 0.15 -0.14 -0.04 7.75 7.99 2jsdA9 GLU 227 H 0.30 0.42 -0.16 -0.55 8.60 8.62 2jsdA9 GLU 227 HA 0.22 0.04 0.46 -0.75 4.29 4.26 2jsdA9 GLU 227 HB2 -0.23 -0.04 -0.10 -0.04 2.09 1.67 2jsdA9 GLU 227 HB3 -0.09 -0.04 -0.08 -0.04 1.99 1.74 2jsdA9 GLU 227 HG2 -0.38 -0.08 -0.14 -0.04 2.34 1.70 2jsdA9 GLU 227 HG3 0.19 0.22 0.14 -0.04 2.34 2.85 2jsdA9 PHE 228 H 0.34 0.47 -0.10 -0.55 8.34 8.49 2jsdA9 PHE 228 HA -0.07 0.05 0.20 -0.75 4.62 4.04 2jsdA9 PHE 228 HB2 0.31 0.13 0.05 -0.04 3.15 3.60 2jsdA9 PHE 228 HB3 -0.18 0.01 -0.08 -0.04 3.06 2.76 2jsdA9 PHE 228 HD2 -0.33 0.09 -0.13 -0.04 7.28 6.87 2jsdA9 PHE 228 HE2 -0.49 -0.02 -0.08 -0.04 7.38 6.75 2jsdA9 PHE 228 HZ -0.54 -0.02 -0.09 -0.04 7.32 6.62 2jsdA9 GLY 229 H 0.22 0.50 -0.24 -0.55 8.43 8.36 2jsdA9 GLY 229 HA2 -1.33 -0.03 0.27 -0.51 4.01 2.41 2jsdA9 GLY 229 HA3 -0.27 0.06 0.24 -0.51 4.01 3.54 2jsdA9 HIS 230 H -0.03 0.45 -0.52 -0.55 8.41 7.77 2jsdA9 HIS 230 HA -0.09 0.12 0.59 -0.75 4.63 4.49 2jsdA9 HIS 230 HB2 -0.05 0.13 0.12 -0.04 3.26 3.42 2jsdA9 HIS 230 HB3 -0.09 0.03 -0.11 -0.04 3.20 2.99 2jsdA9 HIS 230 HD2 0.13 -0.05 -0.05 -0.04 6.97 6.95 2jsdA9 HIS 230 HE1 -0.89 -0.17 -0.09 -0.04 7.75 6.55 2jsdA9 ALA 231 H 0.02 0.31 -0.08 -0.55 8.40 8.10 2jsdA9 ALA 231 HA 0.15 0.20 0.39 -0.75 4.34 4.33 2jsdA9 ALA 231 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 2jsdA9 LEU 232 H 0.03 0.32 -0.25 -0.55 8.37 7.92 2jsdA9 LEU 232 HA 0.51 0.01 0.44 -0.75 4.35 4.56 2jsdA9 LEU 232 HB2 -0.11 0.10 0.05 -0.04 1.64 1.64 2jsdA9 LEU 232 HB3 0.12 -0.03 -0.07 -0.04 1.64 1.62 2jsdA9 LEU 232 HG -0.44 0.19 -0.10 -0.04 1.64 1.25 2jsdA9 LEU 232 HD13 -1.07 -0.01 -0.01 -0.04 0.93 -0.19 2jsdA9 LEU 232 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 2jsdA9 GLY 233 H 0.05 0.16 -0.34 -0.55 8.43 7.75 2jsdA9 GLY 233 HA2 -0.02 0.07 0.32 -0.51 4.01 3.88 2jsdA9 GLY 233 HA3 -0.03 0.07 0.65 -0.51 4.01 4.19 2jsdA9 LEU 234 H -0.06 0.29 0.20 -0.55 8.37 8.26 2jsdA9 LEU 234 HA -0.02 0.06 0.39 -0.75 4.35 4.03 2jsdA9 LEU 234 HB2 -0.19 0.03 -0.15 -0.04 1.64 1.29 2jsdA9 LEU 234 HB3 -0.06 -0.10 0.06 -0.04 1.64 1.51 2jsdA9 LEU 234 HG -0.13 0.07 0.02 -0.04 1.64 1.57 2jsdA9 LEU 234 HD13 -0.06 -0.06 0.01 -0.04 0.93 0.78 2jsdA9 LEU 234 HD23 0.03 -0.00 -0.31 -0.04 0.89 0.58 2jsdA9 ALA 235 H -0.03 0.12 0.15 -0.55 8.40 8.10 2jsdA9 ALA 235 HA -0.01 0.18 0.70 -0.75 4.34 4.45 2jsdA9 ALA 235 HB3 0.01 0.02 -0.01 -0.04 1.41 1.40 2jsdA9 HIS 236 H -0.01 0.15 0.12 -0.55 8.41 8.12 2jsdA9 HIS 236 HA -0.03 0.05 0.49 -0.75 4.63 4.38 2jsdA9 HIS 236 HB2 -0.01 -0.04 0.16 -0.04 3.26 3.34 2jsdA9 HIS 236 HB3 -0.03 0.15 0.12 -0.04 3.20 3.40 2jsdA9 HIS 236 HD2 0.24 0.24 -0.04 -0.04 6.97 7.36 2jsdA9 HIS 236 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 2jsdA9 SER 237 H 0.05 0.02 0.02 -0.55 8.46 8.01 2jsdA9 SER 237 HA 0.05 0.20 0.57 -0.75 4.49 4.55 2jsdA9 SER 237 HB2 0.06 0.11 0.08 -0.04 3.95 4.16 2jsdA9 SER 237 HB3 0.10 -0.15 0.07 -0.04 3.93 3.92 2jsdA9 THR 238 H 0.10 0.04 0.13 -0.55 8.28 7.99 2jsdA9 THR 238 HA 0.16 0.23 0.67 -0.75 4.39 4.70 2jsdA9 THR 238 HB 0.05 0.06 -0.08 -0.04 4.32 4.31 2jsdA9 THR 238 HG23 0.07 -0.02 -0.06 -0.04 1.22 1.17 2jsdA9 ASP 239 H 0.20 -0.04 0.03 -0.55 8.40 8.04 2jsdA9 ASP 239 HA 0.07 0.23 0.47 -0.75 4.63 4.65 2jsdA9 ASP 239 HB2 0.09 -0.05 0.19 -0.04 2.71 2.91 2jsdA9 ASP 239 HB3 0.06 -0.25 0.08 -0.04 2.70 2.55 2jsdA9 PRO 240 HA -0.21 0.16 0.16 -0.51 4.44 4.04 2jsdA9 PRO 240 HB2 -0.07 0.05 0.06 -0.04 2.28 2.28 2jsdA9 PRO 240 HB3 -0.06 0.07 0.12 -0.04 2.02 2.11 2jsdA9 PRO 240 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 2jsdA9 PRO 240 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2jsdA9 PRO 240 HD2 0.01 -0.00 0.21 -0.04 3.68 3.86 2jsdA9 PRO 240 HD3 0.01 0.24 0.26 -0.04 3.65 4.11 2jsdA9 SER 241 H -0.04 -0.17 -0.60 -0.55 8.46 7.10 2jsdA9 SER 241 HA -0.09 0.27 0.78 -0.75 4.49 4.69 2jsdA9 SER 241 HB2 -0.03 -0.12 -0.03 -0.04 3.95 3.73 2jsdA9 SER 241 HB3 -0.04 0.03 0.06 -0.04 3.93 3.94 2jsdA9 ALA 242 H 0.01 0.03 -0.12 -0.55 8.40 7.78 2jsdA9 ALA 242 HA 0.04 -0.18 0.33 -0.75 4.34 3.78 2jsdA9 ALA 242 HB3 0.15 0.02 0.07 -0.04 1.41 1.61 2jsdA9 LEU 243 H 0.05 -0.09 0.21 -0.55 8.37 8.00 2jsdA9 LEU 243 HA 0.14 0.25 0.69 -0.75 4.35 4.68 2jsdA9 LEU 243 HB2 0.07 0.08 0.18 -0.04 1.64 1.92 2jsdA9 LEU 243 HB3 0.02 -0.17 0.20 -0.04 1.64 1.64 2jsdA9 LEU 243 HG 0.17 0.03 -0.28 -0.04 1.64 1.52 2jsdA9 LEU 243 HD13 0.27 0.00 0.06 -0.04 0.93 1.23 2jsdA9 LEU 243 HD23 -0.12 0.01 -0.17 -0.04 0.89 0.58 2jsdA9 MET 244 H 0.03 -0.11 0.05 -0.55 8.47 7.89 2jsdA9 MET 244 HA -0.87 0.21 0.39 -0.75 4.52 3.50 2jsdA9 MET 244 HB2 -0.07 -0.11 0.07 -0.04 2.15 2.01 2jsdA9 MET 244 HB3 -0.06 -0.18 0.02 -0.04 2.03 1.77 2jsdA9 MET 244 HG2 -0.33 0.13 -0.28 -0.04 2.63 2.11 2jsdA9 MET 244 HG3 -0.48 -0.01 -0.17 -0.04 2.56 1.86 2jsdA9 MET 244 HE3 0.12 -0.05 -0.05 -0.04 2.10 2.08 2jsdA9 TYR 245 H 0.20 -0.11 -0.88 -0.55 8.29 6.95 2jsdA9 TYR 245 HA 0.09 0.06 0.24 -0.75 4.56 4.19 2jsdA9 TYR 245 HB2 0.04 -0.14 -0.11 -0.04 3.06 2.81 2jsdA9 TYR 245 HB3 0.06 0.09 -0.16 -0.04 2.98 2.93 2jsdA9 TYR 245 HD2 0.03 -0.15 -0.39 -0.04 7.15 6.60 2jsdA9 TYR 245 HE2 0.01 -0.02 -0.21 -0.04 6.85 6.59 2jsdA9 PRO 246 HA -0.03 0.13 0.41 -0.51 4.44 4.43 2jsdA9 PRO 246 HB2 -0.27 -0.03 0.16 -0.04 2.28 2.10 2jsdA9 PRO 246 HB3 -0.49 0.02 0.11 -0.04 2.02 1.62 2jsdA9 PRO 246 HG2 -0.40 -0.03 0.13 -0.04 2.03 1.69 2jsdA9 PRO 246 HG3 -0.21 0.06 0.08 -0.04 2.03 1.92 2jsdA9 PRO 246 HD2 -1.39 0.03 0.12 -0.04 3.68 2.40 2jsdA9 PRO 246 HD3 -0.25 0.15 0.16 -0.04 3.65 3.67 2jsdA9 THR 247 H 0.13 0.63 0.26 -0.55 8.28 8.76 2jsdA9 THR 247 HA 0.05 0.02 0.30 -0.75 4.39 4.01 2jsdA9 THR 247 HB 0.16 0.16 -0.18 -0.04 4.32 4.42 2jsdA9 THR 247 HG23 0.19 0.04 -0.33 -0.04 1.22 1.07 2jsdA9 TYR 248 H 0.13 0.15 0.13 -0.55 8.29 8.15 2jsdA9 TYR 248 HA -0.03 0.13 0.82 -0.75 4.56 4.72 2jsdA9 TYR 248 HB2 -0.12 0.04 0.07 -0.04 3.06 3.01 2jsdA9 TYR 248 HB3 -0.06 -0.03 0.14 -0.04 2.98 2.99 2jsdA9 TYR 248 HD2 -0.09 0.01 -0.02 -0.04 7.15 7.01 2jsdA9 TYR 248 HE2 0.01 -0.02 -0.11 -0.04 6.85 6.69 2jsdA9 LYS 249 H -0.21 0.32 0.18 -0.55 8.42 8.16 2jsdA9 LYS 249 HA -0.77 0.06 0.28 -0.75 4.32 3.14 2jsdA9 LYS 249 HB2 -0.16 0.07 -0.34 -0.04 1.87 1.40 2jsdA9 LYS 249 HB3 -0.17 0.02 -0.20 -0.04 1.79 1.40 2jsdA9 LYS 249 HG2 -0.14 0.03 -0.05 -0.04 1.46 1.26 2jsdA9 LYS 249 HG3 -0.18 -0.18 0.08 -0.04 1.46 1.13 2jsdA9 LYS 249 HD2 -0.13 -0.05 0.04 -0.04 1.69 1.51 2jsdA9 LYS 249 HD3 -0.26 0.07 0.17 -0.04 1.68 1.62 2jsdA9 LYS 249 HE2 -0.07 -0.04 0.01 -0.04 2.99 2.85 2jsdA9 LYS 249 HE3 -0.09 0.08 -0.08 -0.04 2.99 2.85 2jsdA9 TYR 250 H -0.16 0.19 0.05 -0.55 8.29 7.82 2jsdA9 TYR 250 HA -0.11 0.10 0.80 -0.75 4.56 4.59 2jsdA9 TYR 250 HB2 -0.09 -0.00 0.04 -0.04 3.06 2.97 2jsdA9 TYR 250 HB3 -0.10 0.01 0.14 -0.04 2.98 2.99 2jsdA9 TYR 250 HD2 0.05 -0.02 -0.20 -0.04 7.15 6.94 2jsdA9 TYR 250 HE2 0.09 0.02 -0.10 -0.04 6.85 6.83 2jsdA9 LYS 251 H -0.39 0.20 0.07 -0.55 8.42 7.74 2jsdA9 LYS 251 HA -0.37 0.11 0.79 -0.75 4.32 4.10 2jsdA9 LYS 251 HB2 -1.59 -0.06 0.06 -0.04 1.87 0.24 2jsdA9 LYS 251 HB3 -1.52 0.03 0.02 -0.04 1.79 0.28 2jsdA9 LYS 251 HG2 -0.34 -0.01 -0.03 -0.04 1.46 1.04 2jsdA9 LYS 251 HG3 -0.46 0.04 0.01 -0.04 1.46 1.02 2jsdA9 LYS 251 HD2 -0.28 0.01 -0.03 -0.04 1.69 1.34 2jsdA9 LYS 251 HD3 -0.24 -0.06 -0.14 -0.04 1.68 1.21 2jsdA9 LYS 251 HE2 -0.07 -0.04 -0.09 -0.04 2.99 2.75 2jsdA9 LYS 251 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.87 2jsdA9 ASN 252 H -0.21 0.15 0.11 -0.55 8.53 8.03 2jsdA9 ASN 252 HA 0.13 0.12 0.25 -0.75 4.76 4.50 2jsdA9 ASN 252 HB2 0.01 -0.01 0.15 -0.04 2.88 2.99 2jsdA9 ASN 252 HB3 0.09 -0.02 -0.03 -0.04 2.79 2.79 2jsdA9 ASN 252 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2jsdA9 ASN 252 HD22 -0.02 0.02 0.02 -0.04 7.74 7.71 2jsdA9 PRO 253 HA 0.56 0.06 0.24 -0.51 4.44 4.79 2jsdA9 PRO 253 HB2 0.41 -0.00 0.27 -0.04 2.28 2.91 2jsdA9 PRO 253 HB3 0.34 -0.03 0.17 -0.04 2.02 2.45 2jsdA9 PRO 253 HG2 0.30 0.02 0.06 -0.04 2.03 2.38 2jsdA9 PRO 253 HG3 0.30 0.17 0.15 -0.04 2.03 2.61 2jsdA9 PRO 253 HD2 0.23 0.09 0.15 -0.04 3.68 4.11 2jsdA9 PRO 253 HD3 0.26 0.19 0.21 -0.04 3.65 4.26 2jsdA9 TYR 254 H 0.41 0.50 -0.38 -0.55 8.29 8.27 2jsdA9 TYR 254 HA 0.13 0.19 0.77 -0.75 4.56 4.90 2jsdA9 TYR 254 HB2 0.11 -0.05 -0.09 -0.04 3.06 3.00 2jsdA9 TYR 254 HB3 0.09 0.04 0.11 -0.04 2.98 3.18 2jsdA9 TYR 254 HD2 0.08 0.03 -0.12 -0.04 7.15 7.09 2jsdA9 TYR 254 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.84 2jsdA9 GLY 255 H 0.36 0.11 -0.32 -0.55 8.43 8.04 2jsdA9 GLY 255 HA2 0.10 0.01 0.26 -0.51 4.01 3.86 2jsdA9 GLY 255 HA3 0.07 0.20 0.59 -0.51 4.01 4.36 2jsdA9 PHE 256 H 0.47 0.07 -0.02 -0.55 8.34 8.31 2jsdA9 PHE 256 HA 0.03 0.12 0.29 -0.75 4.62 4.31 2jsdA9 PHE 256 HB2 -0.06 -0.01 0.02 -0.04 3.15 3.06 2jsdA9 PHE 256 HB3 0.02 0.11 0.05 -0.04 3.06 3.20 2jsdA9 PHE 256 HD2 -0.14 -0.05 -0.20 -0.04 7.28 6.85 2jsdA9 PHE 256 HE2 -0.92 -0.08 -0.12 -0.04 7.38 6.21 2jsdA9 PHE 256 HZ -0.42 0.02 -0.01 -0.04 7.32 6.88 2jsdA9 HIS 257 H -0.19 -0.07 -0.53 -0.55 8.41 7.08 2jsdA9 HIS 257 HA -0.51 -0.01 0.27 -0.75 4.63 3.63 2jsdA9 HIS 257 HB2 -0.30 0.00 0.13 -0.04 3.26 3.06 2jsdA9 HIS 257 HB3 -0.20 0.01 0.01 -0.04 3.20 2.99 2jsdA9 HIS 257 HD2 -0.06 0.14 -0.24 -0.04 6.97 6.77 2jsdA9 HIS 257 HE1 -0.07 0.00 0.05 -0.04 7.75 7.69 2jsdA9 LEU 258 H -0.92 0.28 0.23 -0.55 8.37 7.41 2jsdA9 LEU 258 HA -0.28 0.15 0.41 -0.75 4.35 3.88 2jsdA9 LEU 258 HB2 -0.29 -0.23 0.11 -0.04 1.64 1.19 2jsdA9 LEU 258 HB3 -0.60 0.13 -0.10 -0.04 1.64 1.04 2jsdA9 LEU 258 HG -0.22 -0.21 -0.25 -0.04 1.64 0.92 2jsdA9 LEU 258 HD13 -1.16 0.02 -0.24 -0.04 0.93 -0.49 2jsdA9 LEU 258 HD23 -0.12 0.03 -0.08 -0.04 0.89 0.67 2jsdA9 PRO 259 HA -0.12 0.23 0.26 -0.51 4.44 4.30 2jsdA9 PRO 259 HB2 -0.02 -0.04 -0.09 -0.04 2.28 2.08 2jsdA9 PRO 259 HB3 -0.03 0.20 -0.02 -0.04 2.02 2.12 2jsdA9 PRO 259 HG2 -0.01 -0.41 0.11 -0.04 2.03 1.68 2jsdA9 PRO 259 HG3 -0.00 0.29 -0.42 -0.04 2.03 1.86 2jsdA9 PRO 259 HD2 -0.08 -0.08 0.22 -0.04 3.68 3.70 2jsdA9 PRO 259 HD3 -0.01 0.36 0.08 -0.04 3.65 4.04 2jsdA9 LYS 260 H -0.02 -0.16 0.06 -0.55 8.42 7.74 2jsdA9 LYS 260 HA 0.01 0.24 0.51 -0.75 4.32 4.33 2jsdA9 LYS 260 HB2 0.00 0.22 -0.15 -0.04 1.87 1.90 2jsdA9 LYS 260 HB3 0.01 -0.18 0.04 -0.04 1.79 1.62 2jsdA9 LYS 260 HG2 0.03 -0.04 -0.11 -0.04 1.46 1.29 2jsdA9 LYS 260 HG3 0.02 0.11 0.05 -0.04 1.46 1.60 2jsdA9 LYS 260 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.54 2jsdA9 LYS 260 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 2jsdA9 LYS 260 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 2jsdA9 LYS 260 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 2jsdA9 ASP 261 H 0.02 0.14 0.15 -0.55 8.40 8.17 2jsdA9 ASP 261 HA 0.05 0.19 0.44 -0.75 4.63 4.56 2jsdA9 ASP 261 HB2 0.05 0.06 0.18 -0.04 2.71 2.96 2jsdA9 ASP 261 HB3 0.06 -0.15 0.21 -0.04 2.70 2.77 2jsdA9 ASP 262 H 0.03 -0.02 -0.11 -0.55 8.40 7.75 2jsdA9 ASP 262 HA 0.18 0.15 0.14 -0.75 4.63 4.35 2jsdA9 ASP 262 HB2 -0.11 0.08 0.05 -0.04 2.71 2.70 2jsdA9 ASP 262 HB3 0.20 0.16 0.08 -0.04 2.70 3.11 2jsdA9 VAL 263 H 0.04 -0.01 -0.55 -0.55 8.24 7.17 2jsdA9 VAL 263 HA 0.11 0.10 0.44 -0.75 4.13 4.04 2jsdA9 VAL 263 HB 0.05 0.10 0.11 -0.04 2.12 2.33 2jsdA9 VAL 263 HG13 0.06 0.02 -0.02 -0.04 0.97 0.99 2jsdA9 VAL 263 HG23 0.02 -0.03 -0.16 -0.04 0.95 0.74 2jsdA9 LYS 264 H 0.07 0.46 -0.01 -0.55 8.42 8.38 2jsdA9 LYS 264 HA 0.08 0.11 0.44 -0.75 4.32 4.19 2jsdA9 LYS 264 HB2 0.05 0.02 0.09 -0.04 1.87 1.99 2jsdA9 LYS 264 HB3 0.05 -0.00 0.09 -0.04 1.79 1.89 2jsdA9 LYS 264 HG2 0.04 -0.05 -0.00 -0.04 1.46 1.42 2jsdA9 LYS 264 HG3 0.05 0.00 0.13 -0.04 1.46 1.60 2jsdA9 LYS 264 HD2 0.07 0.15 -0.11 -0.04 1.69 1.75 2jsdA9 LYS 264 HD3 0.05 0.02 -0.16 -0.04 1.68 1.55 2jsdA9 LYS 264 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2jsdA9 LYS 264 HE3 0.05 -0.14 0.03 -0.04 2.99 2.89 2jsdA9 GLY 265 H 0.13 0.29 -0.41 -0.55 8.43 7.90 2jsdA9 GLY 265 HA2 0.08 0.05 0.38 -0.51 4.01 4.01 2jsdA9 GLY 265 HA3 0.14 -0.03 0.28 -0.51 4.01 3.89 2jsdA9 ILE 266 H 0.30 0.54 0.04 -0.55 8.25 8.58 2jsdA9 ILE 266 HA 0.19 0.05 0.39 -0.75 4.18 4.06 2jsdA9 ILE 266 HB 0.41 -0.04 0.11 -0.04 1.89 2.33 2jsdA9 ILE 266 HG12 0.30 0.01 -0.14 -0.04 1.49 1.63 2jsdA9 ILE 266 HG13 0.37 -0.02 0.04 -0.04 1.21 1.56 2jsdA9 ILE 266 HG23 0.37 0.06 0.05 -0.04 0.93 1.37 2jsdA9 ILE 266 HD13 0.12 0.02 -0.05 -0.04 0.88 0.92 2jsdA9 GLN 267 H 0.16 0.47 -0.31 -0.55 8.47 8.24 2jsdA9 GLN 267 HA 0.15 0.03 0.44 -0.75 4.36 4.23 2jsdA9 GLN 267 HB2 0.10 0.19 0.10 -0.04 2.15 2.51 2jsdA9 GLN 267 HB3 0.08 0.03 0.03 -0.04 2.02 2.13 2jsdA9 GLN 267 HG2 0.08 -0.06 0.14 -0.04 2.40 2.51 2jsdA9 GLN 267 HG3 0.08 0.11 0.07 -0.04 2.39 2.60 2jsdA9 GLN 267 HE21 0.05 0.01 0.03 -0.04 6.97 7.01 2jsdA9 GLN 267 HE22 0.04 -0.05 -0.00 -0.04 7.69 7.64 2jsdA9 ALA 268 H 0.09 0.38 -0.54 -0.55 8.40 7.78 2jsdA9 ALA 268 HA 0.04 0.04 0.57 -0.75 4.34 4.24 2jsdA9 ALA 268 HB3 0.04 0.04 0.13 -0.04 1.41 1.57 2jsdA9 LEU 269 H 0.08 0.27 -0.47 -0.55 8.37 7.70 2jsdA9 LEU 269 HA -0.10 0.13 0.75 -0.75 4.35 4.38 2jsdA9 LEU 269 HB2 -0.26 0.02 0.01 -0.04 1.64 1.37 2jsdA9 LEU 269 HB3 -0.22 -0.00 0.06 -0.04 1.64 1.44 2jsdA9 LEU 269 HG 0.07 0.06 -0.03 -0.04 1.64 1.71 2jsdA9 LEU 269 HD13 0.08 0.01 -0.22 -0.04 0.93 0.77 2jsdA9 LEU 269 HD23 -0.02 0.03 -0.29 -0.04 0.89 0.57 2jsdA9 TYR 270 H 0.19 0.41 0.15 -0.55 8.29 8.49 2jsdA9 TYR 270 HA 0.04 0.22 0.70 -0.75 4.56 4.77 2jsdA9 TYR 270 HB2 0.04 -0.02 -0.07 -0.04 3.06 2.97 2jsdA9 TYR 270 HB3 0.02 -0.00 0.01 -0.04 2.98 2.96 2jsdA9 TYR 270 HD2 0.03 0.10 -0.08 -0.04 7.15 7.16 2jsdA9 TYR 270 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.77 2jsdA9 GLY 271 H 0.09 0.10 -0.14 -0.55 8.43 7.93 2jsdA9 GLY 271 HA2 0.07 0.05 0.71 -0.51 4.01 4.33 2jsdA9 GLY 271 HA3 0.06 0.15 0.35 -0.51 4.01 4.06 2jsdA9 PRO 272 HA 0.01 0.10 0.33 -0.51 4.44 4.37 2jsdA9 PRO 272 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2jsdA9 PRO 272 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 2jsdA9 PRO 272 HG2 -0.03 0.12 -0.17 -0.04 2.03 1.91 2jsdA9 PRO 272 HG3 -0.01 0.12 -0.07 -0.04 2.03 2.03 2jsdA9 PRO 272 HD2 0.01 -0.12 -0.46 -0.04 3.68 3.06 2jsdA9 PRO 272 HD3 0.02 0.17 0.05 -0.04 3.65 3.85