============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 4 1.040 8.203 12.055 11.041 -99.200 -91.000 TRP6 4 1.020 10.383 12.967 10.937 -99.200 -91.000 HIS 7 0.900 0.124 16.146 5.757 -99.200 -91.000 TYR 8 0.840 4.381 15.634 -0.599 -99.200 -91.000 TYR 11 0.840 12.243 4.672 2.070 -99.200 -91.000 TYR 16 0.840 20.880 -1.517 0.031 -99.200 -91.000 TYR 27 0.840 8.261 -6.108 -2.507 -99.200 -91.000 PHE 33 1.000 9.658 4.089 5.457 -99.200 -91.000 TRP 36 1.040 3.914 1.977 9.987 -99.200 -91.000 TRP6 36 1.020 2.410 1.718 11.771 -99.200 -91.000 PHE 44 1.000 6.117 7.065 5.237 -99.200 -91.000 PHE 58 1.000 19.929 -3.694 7.201 -99.200 -91.000 HIS 63 0.900 24.119 0.943 16.793 -99.200 -91.000 PHE 66 1.000 23.526 7.685 26.019 -99.200 -91.000 HIS 67 0.900 18.755 3.844 22.510 -99.200 -91.000 PHE 69 1.000 21.212 -2.596 16.954 -99.200 -91.000 HIS 78 0.900 18.920 1.123 18.292 -99.200 -91.000 PHE 80 1.000 17.839 7.021 17.926 -99.200 -91.000 HIS 91 0.900 20.492 3.561 14.175 -99.200 -91.000 PHE 92 1.000 15.703 -2.187 10.430 -99.200 -91.000 PHE 97 1.000 20.492 -15.317 7.116 -99.200 -91.000 TRP 98 1.040 18.750 -8.191 9.591 -99.200 -91.000 TRP6 98 1.020 16.955 -7.714 11.038 -99.200 -91.000 HIS 101 0.900 13.269 -17.287 4.384 -99.200 -91.000 PHE 108 1.000 5.996 -6.259 5.761 -99.200 -91.000 HIS 113 0.900 8.154 -2.834 17.316 -99.200 -91.000 HIS 117 0.900 9.283 1.975 18.702 -99.200 -91.000 HIS 123 0.900 8.327 -0.993 22.687 -99.200 -91.000 PHE 132 1.000 3.880 -8.175 23.420 -99.200 -91.000 TYR 135 0.840 10.364 -11.647 14.226 -99.200 -91.000 TYR 137 0.840 6.941 -15.651 9.355 -99.200 -91.000 PHE 143 1.000 1.844 -6.690 9.083 -99.200 -91.000 TYR 157 0.840 1.852 11.002 12.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jk3A1 GLY 106 HA2 -0.07 -0.13 0.14 -0.51 4.01 3.44 1jk3A1 GLY 106 HA3 -0.08 -0.05 0.23 -0.51 4.01 3.60 1jk3A1 PRO 107 HA -0.14 -0.05 0.37 -0.51 4.44 4.10 1jk3A1 PRO 107 HB2 -0.21 0.07 0.02 -0.04 2.28 2.11 1jk3A1 PRO 107 HB3 -0.20 -0.01 0.05 -0.04 2.02 1.82 1jk3A1 PRO 107 HG2 -0.12 -0.00 0.07 -0.04 2.03 1.94 1jk3A1 PRO 107 HG3 -0.11 -0.05 0.08 -0.04 2.03 1.91 1jk3A1 PRO 107 HD2 -0.10 0.12 0.16 -0.04 3.68 3.81 1jk3A1 PRO 107 HD3 -0.09 0.02 0.19 -0.04 3.65 3.73 1jk3A1 VAL 108 H -0.18 0.13 0.22 -0.55 8.24 7.86 1jk3A1 VAL 108 HA -0.19 0.24 0.77 -0.75 4.13 4.20 1jk3A1 VAL 108 HB -0.22 0.00 -0.08 -0.04 2.12 1.78 1jk3A1 VAL 108 HG13 -0.12 0.06 -0.14 -0.04 0.97 0.72 1jk3A1 VAL 108 HG23 -0.55 0.08 0.14 -0.04 0.95 0.58 1jk3A1 TRP 109 H 0.21 0.24 0.17 -0.55 7.97 8.04 1jk3A1 TRP 109 HA 0.05 -0.01 0.67 -0.75 4.62 4.58 1jk3A1 TRP 109 HB2 0.19 0.07 0.16 -0.04 3.23 3.61 1jk3A1 TRP 109 HB3 0.06 -0.06 0.06 -0.04 3.23 3.25 1jk3A1 TRP 109 HD1 0.14 0.03 0.11 -0.04 7.22 7.46 1jk3A1 TRP 109 HE1 0.09 0.37 0.06 -0.04 10.20 10.68 1jk3A1 TRP 109 HE3 0.04 -0.07 0.02 -0.04 7.59 7.53 1jk3A1 TRP 109 HZ2 0.07 0.10 -0.07 -0.04 7.44 7.50 1jk3A1 TRP 109 HZ3 0.03 -0.05 -0.05 -0.04 7.13 7.02 1jk3A1 TRP 109 HH2 0.04 0.34 -0.05 -0.04 7.19 7.48 1jk3A1 ARG 110 H 0.22 0.09 0.12 -0.55 8.46 8.35 1jk3A1 ARG 110 HA 0.05 0.25 0.77 -0.75 4.34 4.66 1jk3A1 ARG 110 HB2 0.05 -0.05 0.14 -0.04 1.90 1.99 1jk3A1 ARG 110 HB3 0.01 -0.03 0.22 -0.04 1.80 1.95 1jk3A1 ARG 110 HG2 -0.01 0.00 -0.09 -0.04 1.67 1.54 1jk3A1 ARG 110 HG3 -0.00 0.00 -0.10 -0.04 1.67 1.52 1jk3A1 ARG 110 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 1jk3A1 ARG 110 HD3 -0.03 0.03 0.00 -0.04 3.22 3.18 1jk3A1 LYS 111 H 0.12 0.38 -0.30 -0.55 8.42 8.06 1jk3A1 LYS 111 HA -0.16 0.12 0.64 -0.75 4.32 4.17 1jk3A1 LYS 111 HB2 0.02 -0.08 0.10 -0.04 1.87 1.87 1jk3A1 LYS 111 HB3 0.04 0.08 -0.17 -0.04 1.79 1.70 1jk3A1 LYS 111 HG2 0.15 -0.10 -0.08 -0.04 1.46 1.38 1jk3A1 LYS 111 HG3 -0.01 0.10 -0.30 -0.04 1.46 1.21 1jk3A1 LYS 111 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1jk3A1 LYS 111 HD3 0.12 -0.03 -0.07 -0.04 1.68 1.66 1jk3A1 LYS 111 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 1jk3A1 LYS 111 HE3 -0.13 0.12 0.03 -0.04 2.99 2.97 1jk3A1 HIS 112 H -0.07 0.08 0.14 -0.55 8.41 8.02 1jk3A1 HIS 112 HA -0.12 0.26 0.77 -0.75 4.63 4.79 1jk3A1 HIS 112 HB2 -0.27 -0.05 0.06 -0.04 3.26 2.96 1jk3A1 HIS 112 HB3 -0.28 0.17 0.05 -0.04 3.20 3.10 1jk3A1 HIS 112 HD2 -0.03 -0.03 0.00 -0.04 6.97 6.87 1jk3A1 HIS 112 HE1 0.05 0.01 -0.05 -0.04 7.75 7.72 1jk3A1 TYR 113 H 0.10 0.02 0.06 -0.55 8.29 7.91 1jk3A1 TYR 113 HA -0.14 0.22 0.88 -0.75 4.56 4.77 1jk3A1 TYR 113 HB2 -0.05 -0.05 0.15 -0.04 3.06 3.06 1jk3A1 TYR 113 HB3 -0.08 0.03 -0.04 -0.04 2.98 2.84 1jk3A1 TYR 113 HD2 -0.03 -0.01 0.00 -0.04 7.15 7.07 1jk3A1 TYR 113 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1jk3A1 ILE 114 H -0.21 0.81 0.39 -0.55 8.25 8.69 1jk3A1 ILE 114 HA -0.26 0.08 0.82 -0.75 4.18 4.07 1jk3A1 ILE 114 HB -0.32 0.01 0.03 -0.04 1.89 1.58 1jk3A1 ILE 114 HG12 -0.38 0.02 -0.36 -0.04 1.49 0.73 1jk3A1 ILE 114 HG13 -0.43 0.03 -0.11 -0.04 1.21 0.66 1jk3A1 ILE 114 HG23 -0.38 0.01 -0.10 -0.04 0.93 0.42 1jk3A1 ILE 114 HD13 -0.54 0.06 -0.23 -0.04 0.88 0.13 1jk3A1 THR 115 H -0.17 0.11 0.25 -0.55 8.28 7.92 1jk3A1 THR 115 HA -0.08 0.29 1.20 -0.75 4.39 5.05 1jk3A1 THR 115 HB -0.10 0.10 0.09 -0.04 4.32 4.37 1jk3A1 THR 115 HG23 -0.07 0.02 -0.11 -0.04 1.22 1.01 1jk3A1 TYR 116 H -0.24 0.64 0.39 -0.55 8.29 8.53 1jk3A1 TYR 116 HA -0.05 0.23 0.88 -0.75 4.56 4.87 1jk3A1 TYR 116 HB2 0.04 0.10 0.11 -0.04 3.06 3.27 1jk3A1 TYR 116 HB3 -0.36 0.02 -0.11 -0.04 2.98 2.49 1jk3A1 TYR 116 HD2 -0.29 0.00 -0.29 -0.04 7.15 6.53 1jk3A1 TYR 116 HE2 -0.07 -0.00 -0.22 -0.04 6.85 6.51 1jk3A1 ARG 117 H 0.17 0.60 0.36 -0.55 8.46 9.04 1jk3A1 ARG 117 HA -0.05 0.20 0.84 -0.75 4.34 4.58 1jk3A1 ARG 117 HB2 -0.01 0.01 -0.20 -0.04 1.90 1.65 1jk3A1 ARG 117 HB3 0.05 -0.07 -0.01 -0.04 1.80 1.72 1jk3A1 ARG 117 HG2 0.03 -0.05 -0.46 -0.04 1.67 1.15 1jk3A1 ARG 117 HG3 0.01 0.15 0.07 -0.04 1.67 1.85 1jk3A1 ARG 117 HD2 0.00 -0.01 -0.37 -0.04 3.22 2.80 1jk3A1 ARG 117 HD3 0.03 -0.04 -0.17 -0.04 3.22 2.99 1jk3A1 ILE 118 H 0.04 0.24 0.12 -0.55 8.25 8.10 1jk3A1 ILE 118 HA -0.00 0.14 0.92 -0.75 4.18 4.48 1jk3A1 ILE 118 HB -0.08 -0.01 0.14 -0.04 1.89 1.90 1jk3A1 ILE 118 HG12 0.06 0.04 -0.07 -0.04 1.49 1.48 1jk3A1 ILE 118 HG13 0.23 -0.04 -0.16 -0.04 1.21 1.20 1jk3A1 ILE 118 HG23 -0.55 -0.02 -0.09 -0.04 0.93 0.22 1jk3A1 ILE 118 HD13 0.13 -0.01 -0.09 -0.04 0.88 0.87 1jk3A1 ASN 119 H 0.01 0.79 0.35 -0.55 8.53 9.14 1jk3A1 ASN 119 HA 0.04 0.05 0.35 -0.75 4.76 4.44 1jk3A1 ASN 119 HB2 0.05 -0.01 0.03 -0.04 2.88 2.92 1jk3A1 ASN 119 HB3 0.04 -0.01 0.21 -0.04 2.79 2.98 1jk3A1 ASN 119 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.94 1jk3A1 ASN 119 HD22 0.06 -0.05 -0.14 -0.04 7.74 7.57 1jk3A1 ASN 120 H -0.02 0.26 0.10 -0.55 8.53 8.33 1jk3A1 ASN 120 HA 0.12 0.16 0.55 -0.75 4.76 4.83 1jk3A1 ASN 120 HB2 0.10 -0.03 0.12 -0.04 2.88 3.03 1jk3A1 ASN 120 HB3 0.08 0.14 -0.04 -0.04 2.79 2.93 1jk3A1 ASN 120 HD21 0.18 0.34 0.07 -0.04 7.03 7.58 1jk3A1 ASN 120 HD22 0.11 0.01 -0.09 -0.04 7.74 7.73 1jk3A1 TYR 121 H 0.18 0.25 0.14 -0.55 8.29 8.31 1jk3A1 TYR 121 HA -0.10 0.14 0.92 -0.75 4.56 4.76 1jk3A1 TYR 121 HB2 -0.04 0.01 0.06 -0.04 3.06 3.05 1jk3A1 TYR 121 HB3 -0.10 0.09 -0.12 -0.04 2.98 2.80 1jk3A1 TYR 121 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.02 1jk3A1 TYR 121 HE2 0.04 0.04 -0.05 -0.04 6.85 6.84 1jk3A1 THR 122 H -1.02 0.10 0.14 -0.55 8.28 6.95 1jk3A1 THR 122 HA -0.29 0.16 0.45 -0.75 4.39 3.97 1jk3A1 THR 122 HB -1.30 0.06 0.10 -0.04 4.32 3.15 1jk3A1 THR 122 HG23 -0.55 -0.02 0.01 -0.04 1.22 0.62 1jk3A1 PRO 123 HA -0.01 0.15 0.58 -0.51 4.44 4.65 1jk3A1 PRO 123 HB2 0.04 0.03 0.09 -0.04 2.28 2.40 1jk3A1 PRO 123 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 1jk3A1 PRO 123 HG2 0.06 0.05 0.02 -0.04 2.03 2.12 1jk3A1 PRO 123 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1jk3A1 PRO 123 HD2 -0.01 0.06 0.26 -0.04 3.68 3.95 1jk3A1 PRO 123 HD3 -0.01 0.22 0.25 -0.04 3.65 4.07 1jk3A1 ASP 124 H -0.03 0.00 -0.40 -0.55 8.40 7.43 1jk3A1 ASP 124 HA 0.17 0.11 0.42 -0.75 4.63 4.57 1jk3A1 ASP 124 HB2 -0.09 -0.05 -0.01 -0.04 2.71 2.52 1jk3A1 ASP 124 HB3 -0.63 0.13 0.11 -0.04 2.70 2.26 1jk3A1 MET 125 H -0.05 0.30 -0.37 -0.55 8.47 7.81 1jk3A1 MET 125 HA -0.02 0.15 0.85 -0.75 4.52 4.75 1jk3A1 MET 125 HB2 -0.06 -0.00 -0.14 -0.04 2.15 1.91 1jk3A1 MET 125 HB3 -0.01 -0.03 -0.10 -0.04 2.03 1.85 1jk3A1 MET 125 HG2 -0.07 -0.04 -0.15 -0.04 2.63 2.33 1jk3A1 MET 125 HG3 -0.11 0.10 -0.55 -0.04 2.56 1.96 1jk3A1 MET 125 HE3 0.03 -0.02 -0.34 -0.04 2.10 1.74 1jk3A1 ASN 126 H 0.01 0.10 0.12 -0.55 8.53 8.21 1jk3A1 ASN 126 HA -0.01 0.18 0.63 -0.75 4.76 4.80 1jk3A1 ASN 126 HB2 0.00 -0.12 0.11 -0.04 2.88 2.83 1jk3A1 ASN 126 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.79 1jk3A1 ASN 126 HD21 0.01 0.08 0.03 -0.04 7.03 7.11 1jk3A1 ASN 126 HD22 0.00 -0.05 0.05 -0.04 7.74 7.70 1jk3A1 ARG 127 H -0.06 0.23 0.18 -0.55 8.46 8.25 1jk3A1 ARG 127 HA -0.06 0.11 0.31 -0.75 4.34 3.95 1jk3A1 ARG 127 HB2 -0.24 0.09 0.15 -0.04 1.90 1.87 1jk3A1 ARG 127 HB3 -0.15 -0.03 0.13 -0.04 1.80 1.70 1jk3A1 ARG 127 HG2 -0.34 -0.04 -0.16 -0.04 1.67 1.09 1jk3A1 ARG 127 HG3 -1.30 0.02 0.02 -0.04 1.67 0.38 1jk3A1 ARG 127 HD2 -0.33 0.03 0.01 -0.04 3.22 2.89 1jk3A1 ARG 127 HD3 -0.22 -0.00 -0.03 -0.04 3.22 2.93 1jk3A1 GLU 128 H -0.02 0.12 -0.15 -0.55 8.60 8.00 1jk3A1 GLU 128 HA 0.05 0.11 0.34 -0.75 4.29 4.03 1jk3A1 GLU 128 HB2 0.02 0.07 0.05 -0.04 2.09 2.18 1jk3A1 GLU 128 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1jk3A1 GLU 128 HG2 -0.01 -0.18 -0.04 -0.04 2.34 2.07 1jk3A1 GLU 128 HG3 -0.02 0.04 -0.25 -0.04 2.34 2.07 1jk3A1 ASP 129 H 0.03 0.17 -0.43 -0.55 8.40 7.62 1jk3A1 ASP 129 HA 0.06 0.09 0.54 -0.75 4.63 4.58 1jk3A1 ASP 129 HB2 0.03 0.14 0.08 -0.04 2.71 2.92 1jk3A1 ASP 129 HB3 0.04 -0.02 0.00 -0.04 2.70 2.68 1jk3A1 VAL 130 H 0.09 0.45 -0.15 -0.55 8.24 8.08 1jk3A1 VAL 130 HA 0.05 0.01 0.50 -0.75 4.13 3.93 1jk3A1 VAL 130 HB 0.32 0.16 0.13 -0.04 2.12 2.69 1jk3A1 VAL 130 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1jk3A1 VAL 130 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 1jk3A1 ASP 131 H 0.20 0.51 -0.08 -0.55 8.40 8.49 1jk3A1 ASP 131 HA 0.20 0.04 0.32 -0.75 4.63 4.43 1jk3A1 ASP 131 HB2 0.16 0.08 0.14 -0.04 2.71 3.05 1jk3A1 ASP 131 HB3 0.17 0.00 -0.04 -0.04 2.70 2.79 1jk3A1 TYR 132 H 0.23 0.46 -0.25 -0.55 8.29 8.18 1jk3A1 TYR 132 HA 0.07 0.05 0.41 -0.75 4.56 4.33 1jk3A1 TYR 132 HB2 0.03 0.08 0.14 -0.04 3.06 3.27 1jk3A1 TYR 132 HB3 0.02 0.01 0.15 -0.04 2.98 3.12 1jk3A1 TYR 132 HD2 -0.00 -0.00 -0.08 -0.04 7.15 7.03 1jk3A1 TYR 132 HE2 -0.05 0.01 -0.01 -0.04 6.85 6.76 1jk3A1 ALA 133 H 0.18 0.57 -0.15 -0.55 8.40 8.45 1jk3A1 ALA 133 HA 0.12 0.01 0.39 -0.75 4.34 4.11 1jk3A1 ALA 133 HB3 0.10 -0.01 0.07 -0.04 1.41 1.53 1jk3A1 ILE 134 H 0.04 0.56 -0.21 -0.55 8.25 8.09 1jk3A1 ILE 134 HA -0.13 0.03 0.42 -0.75 4.18 3.75 1jk3A1 ILE 134 HB 0.07 0.09 0.07 -0.04 1.89 2.07 1jk3A1 ILE 134 HG12 -0.09 0.14 0.02 -0.04 1.49 1.52 1jk3A1 ILE 134 HG13 -0.11 -0.03 -0.06 -0.04 1.21 0.97 1jk3A1 ILE 134 HG23 -0.11 -0.00 -0.18 -0.04 0.93 0.60 1jk3A1 ILE 134 HD13 -0.38 -0.01 -0.10 -0.04 0.88 0.34 1jk3A1 ARG 135 H 0.07 0.62 -0.07 -0.55 8.46 8.53 1jk3A1 ARG 135 HA 0.15 0.01 0.45 -0.75 4.34 4.20 1jk3A1 ARG 135 HB2 0.16 0.00 0.11 -0.04 1.90 2.13 1jk3A1 ARG 135 HB3 -0.03 0.06 0.18 -0.04 1.80 1.97 1jk3A1 ARG 135 HG2 -0.03 0.00 -0.25 -0.04 1.67 1.36 1jk3A1 ARG 135 HG3 0.11 -0.01 0.00 -0.04 1.67 1.73 1jk3A1 ARG 135 HD2 0.09 -0.02 -0.02 -0.04 3.22 3.24 1jk3A1 ARG 135 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1jk3A1 LYS 136 H -0.13 0.68 -0.15 -0.55 8.42 8.26 1jk3A1 LYS 136 HA -0.08 0.03 0.44 -0.75 4.32 3.95 1jk3A1 LYS 136 HB2 -0.15 0.07 0.13 -0.04 1.87 1.88 1jk3A1 LYS 136 HB3 -0.21 -0.04 -0.00 -0.04 1.79 1.49 1jk3A1 LYS 136 HG2 -0.92 0.05 0.06 -0.04 1.46 0.61 1jk3A1 LYS 136 HG3 -0.80 -0.07 -0.01 -0.04 1.46 0.54 1jk3A1 LYS 136 HD2 -0.24 -0.01 0.00 -0.04 1.69 1.40 1jk3A1 LYS 136 HD3 -0.19 0.00 0.03 -0.04 1.68 1.48 1jk3A1 LYS 136 HE2 -0.33 -0.01 -0.05 -0.04 2.99 2.56 1jk3A1 LYS 136 HE3 -0.51 -0.03 -0.01 -0.04 2.99 2.39 1jk3A1 ALA 137 H 0.07 0.46 -0.26 -0.55 8.40 8.12 1jk3A1 ALA 137 HA -0.11 -0.00 0.45 -0.75 4.34 3.92 1jk3A1 ALA 137 HB3 -0.26 0.03 -0.03 -0.04 1.41 1.11 1jk3A1 PHE 138 H -0.09 0.53 -0.16 -0.55 8.34 8.07 1jk3A1 PHE 138 HA -0.26 0.05 0.42 -0.75 4.62 4.07 1jk3A1 PHE 138 HB2 -0.25 0.12 0.11 -0.04 3.15 3.09 1jk3A1 PHE 138 HB3 -0.38 -0.04 -0.07 -0.04 3.06 2.53 1jk3A1 PHE 138 HD2 -1.45 0.04 -0.12 -0.04 7.28 5.70 1jk3A1 PHE 138 HE2 -0.74 -0.00 -0.13 -0.04 7.38 6.46 1jk3A1 PHE 138 HZ -0.23 0.03 -0.11 -0.04 7.32 6.97 1jk3A1 GLN 139 H 0.11 0.47 -0.22 -0.55 8.47 8.28 1jk3A1 GLN 139 HA 0.18 0.00 0.39 -0.75 4.36 4.18 1jk3A1 GLN 139 HB2 0.04 0.13 0.14 -0.04 2.15 2.43 1jk3A1 GLN 139 HB3 0.06 -0.04 -0.00 -0.04 2.02 2.00 1jk3A1 GLN 139 HG2 0.09 -0.03 0.02 -0.04 2.40 2.45 1jk3A1 GLN 139 HG3 0.09 0.20 0.06 -0.04 2.39 2.70 1jk3A1 GLN 139 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.81 1jk3A1 GLN 139 HE22 0.05 0.01 -0.04 -0.04 7.69 7.67 1jk3A1 VAL 140 H 0.01 0.41 -0.33 -0.55 8.24 7.78 1jk3A1 VAL 140 HA -0.05 -0.01 0.38 -0.75 4.13 3.70 1jk3A1 VAL 140 HB -0.41 0.25 0.13 -0.04 2.12 2.05 1jk3A1 VAL 140 HG13 -0.59 -0.03 -0.13 -0.04 0.97 0.18 1jk3A1 VAL 140 HG23 0.13 0.03 0.02 -0.04 0.95 1.09 1jk3A1 TRP 141 H 0.11 0.34 -0.33 -0.55 7.97 7.55 1jk3A1 TRP 141 HA 0.08 0.07 0.49 -0.75 4.62 4.50 1jk3A1 TRP 141 HB2 0.08 0.09 0.05 -0.04 3.23 3.41 1jk3A1 TRP 141 HB3 0.13 0.00 -0.05 -0.04 3.23 3.27 1jk3A1 TRP 141 HD1 -0.23 0.06 -0.06 -0.04 7.22 6.95 1jk3A1 TRP 141 HE1 -0.15 0.29 0.09 -0.04 10.20 10.39 1jk3A1 TRP 141 HE3 0.06 0.03 -0.04 -0.04 7.59 7.61 1jk3A1 TRP 141 HZ2 -0.06 0.03 -0.08 -0.04 7.44 7.29 1jk3A1 TRP 141 HZ3 0.04 0.03 -0.06 -0.04 7.13 7.09 1jk3A1 TRP 141 HH2 -0.01 -0.12 -0.03 -0.04 7.19 6.99 1jk3A1 SER 142 H 0.41 0.51 0.02 -0.55 8.46 8.86 1jk3A1 SER 142 HA 0.19 0.05 0.52 -0.75 4.49 4.50 1jk3A1 SER 142 HB2 0.50 0.00 0.02 -0.04 3.95 4.42 1jk3A1 SER 142 HB3 0.23 0.00 0.09 -0.04 3.93 4.21 1jk3A1 ASN 143 H 0.12 0.43 -0.42 -0.55 8.53 8.11 1jk3A1 ASN 143 HA 0.05 0.00 0.39 -0.75 4.76 4.45 1jk3A1 ASN 143 HB2 0.01 0.23 0.05 -0.04 2.88 3.14 1jk3A1 ASN 143 HB3 0.02 -0.10 -0.01 -0.04 2.79 2.65 1jk3A1 ASN 143 HD21 0.02 -0.11 -0.08 -0.04 7.03 6.82 1jk3A1 ASN 143 HD22 0.00 -0.03 0.00 -0.04 7.74 7.67 1jk3A1 VAL 144 H 0.13 0.33 -0.46 -0.55 8.24 7.69 1jk3A1 VAL 144 HA 0.06 0.15 0.86 -0.75 4.13 4.44 1jk3A1 VAL 144 HB 0.11 -0.05 0.18 -0.04 2.12 2.33 1jk3A1 VAL 144 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 1jk3A1 VAL 144 HG23 0.20 0.02 0.02 -0.04 0.95 1.15 1jk3A1 THR 145 H 0.10 0.42 -0.10 -0.55 8.28 8.15 1jk3A1 THR 145 HA 0.11 0.17 0.69 -0.75 4.39 4.60 1jk3A1 THR 145 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 1jk3A1 THR 145 HG23 0.17 0.03 -0.23 -0.04 1.22 1.15 1jk3A1 PRO 146 HA -0.09 0.17 0.69 -0.51 4.44 4.70 1jk3A1 PRO 146 HB2 -0.18 0.00 0.02 -0.04 2.28 2.08 1jk3A1 PRO 146 HB3 -0.24 0.00 0.13 -0.04 2.02 1.87 1jk3A1 PRO 146 HG2 0.07 0.00 0.09 -0.04 2.03 2.15 1jk3A1 PRO 146 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 1jk3A1 PRO 146 HD2 0.13 0.00 0.14 -0.04 3.68 3.91 1jk3A1 PRO 146 HD3 0.11 0.00 0.06 -0.04 3.65 3.78 1jk3A1 LEU 147 H -0.09 0.03 -0.39 -0.55 8.37 7.37 1jk3A1 LEU 147 HA -0.23 0.17 0.46 -0.75 4.35 3.99 1jk3A1 LEU 147 HB2 -0.28 -0.03 -0.05 -0.04 1.64 1.24 1jk3A1 LEU 147 HB3 -0.78 0.01 -0.04 -0.04 1.64 0.78 1jk3A1 LEU 147 HG -0.26 -0.09 0.00 -0.04 1.64 1.26 1jk3A1 LEU 147 HD13 -0.47 0.01 -0.05 -0.04 0.93 0.38 1jk3A1 LEU 147 HD23 -0.13 -0.00 0.01 -0.04 0.89 0.73 1jk3A1 LYS 148 H -0.43 0.68 0.44 -0.55 8.42 8.56 1jk3A1 LYS 148 HA -0.20 0.11 0.79 -0.75 4.32 4.27 1jk3A1 LYS 148 HB2 -0.25 0.00 -0.00 -0.04 1.87 1.57 1jk3A1 LYS 148 HB3 -0.29 0.00 0.14 -0.04 1.79 1.60 1jk3A1 LYS 148 HG2 0.07 -0.06 -0.04 -0.04 1.46 1.39 1jk3A1 LYS 148 HG3 0.02 -0.00 -0.18 -0.04 1.46 1.26 1jk3A1 LYS 148 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1jk3A1 LYS 148 HD3 -0.01 0.02 0.12 -0.04 1.68 1.77 1jk3A1 LYS 148 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.87 1jk3A1 LYS 148 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1jk3A1 PHE 149 H 0.04 0.20 0.14 -0.55 8.34 8.16 1jk3A1 PHE 149 HA -0.10 0.40 1.04 -0.75 4.62 5.20 1jk3A1 PHE 149 HB2 -0.04 -0.04 0.01 -0.04 3.15 3.04 1jk3A1 PHE 149 HB3 -0.36 -0.03 -0.12 -0.04 3.06 2.51 1jk3A1 PHE 149 HD2 -0.10 -0.01 -0.18 -0.04 7.28 6.96 1jk3A1 PHE 149 HE2 0.07 0.02 -0.17 -0.04 7.38 7.26 1jk3A1 PHE 149 HZ 0.05 0.05 -0.15 -0.04 7.32 7.23 1jk3A1 SER 150 H 0.02 0.56 0.38 -0.55 8.46 8.88 1jk3A1 SER 150 HA -0.01 0.11 0.92 -0.75 4.49 4.76 1jk3A1 SER 150 HB2 -0.06 -0.02 0.01 -0.04 3.95 3.85 1jk3A1 SER 150 HB3 -0.06 0.04 -0.03 -0.04 3.93 3.84 1jk3A1 LYS 151 H -0.23 0.14 0.17 -0.55 8.42 7.94 1jk3A1 LYS 151 HA -1.09 0.25 0.75 -0.75 4.32 3.48 1jk3A1 LYS 151 HB2 -0.59 -0.02 0.07 -0.04 1.87 1.28 1jk3A1 LYS 151 HB3 -0.21 -0.03 0.13 -0.04 1.79 1.63 1jk3A1 LYS 151 HG2 -0.18 0.03 -0.24 -0.04 1.46 1.03 1jk3A1 LYS 151 HG3 -0.41 0.01 0.00 -0.04 1.46 1.03 1jk3A1 LYS 151 HD2 0.09 -0.01 -0.03 -0.04 1.69 1.70 1jk3A1 LYS 151 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.58 1jk3A1 LYS 151 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.01 1jk3A1 LYS 151 HE3 0.15 -0.06 -0.02 -0.04 2.99 3.01 1jk3A1 ILE 152 H -0.29 0.73 0.47 -0.55 8.25 8.61 1jk3A1 ILE 152 HA -0.10 0.12 0.86 -0.75 4.18 4.31 1jk3A1 ILE 152 HB -0.06 -0.05 0.07 -0.04 1.89 1.81 1jk3A1 ILE 152 HG12 -0.10 0.04 -0.12 -0.04 1.49 1.27 1jk3A1 ILE 152 HG13 -0.06 -0.02 -0.39 -0.04 1.21 0.71 1jk3A1 ILE 152 HG23 -0.10 0.02 -0.20 -0.04 0.93 0.61 1jk3A1 ILE 152 HD13 -0.04 0.03 -0.35 -0.04 0.88 0.48 1jk3A1 ASN 153 H -0.04 0.10 0.17 -0.55 8.53 8.21 1jk3A1 ASN 153 HA -0.00 0.23 0.91 -0.75 4.76 5.14 1jk3A1 ASN 153 HB2 -0.01 -0.00 0.03 -0.04 2.88 2.86 1jk3A1 ASN 153 HB3 0.02 0.02 0.11 -0.04 2.79 2.90 1jk3A1 ASN 153 HD21 -0.00 0.00 -0.08 -0.04 7.03 6.91 1jk3A1 ASN 153 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 1jk3A1 THR 154 H -0.02 0.17 0.11 -0.55 8.28 7.99 1jk3A1 THR 154 HA 0.01 0.18 0.68 -0.75 4.39 4.50 1jk3A1 THR 154 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 1jk3A1 THR 154 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 1jk3A1 GLY 155 H 0.01 0.09 0.09 -0.55 8.43 8.07 1jk3A1 GLY 155 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 1jk3A1 GLY 155 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 1jk3A1 MET 156 H 0.00 0.12 0.11 -0.55 8.47 8.16 1jk3A1 MET 156 HA 0.02 0.09 0.58 -0.75 4.52 4.46 1jk3A1 MET 156 HB2 0.02 -0.04 0.04 -0.04 2.15 2.12 1jk3A1 MET 156 HB3 0.01 -0.04 0.13 -0.04 2.03 2.08 1jk3A1 MET 156 HG2 0.03 0.00 -0.03 -0.04 2.63 2.59 1jk3A1 MET 156 HG3 0.03 0.00 -0.02 -0.04 2.56 2.53 1jk3A1 MET 156 HE3 0.07 0.03 -0.04 -0.04 2.10 2.12 1jk3A1 ALA 157 H 0.02 0.14 0.02 -0.55 8.40 8.04 1jk3A1 ALA 157 HA -0.02 0.11 0.62 -0.75 4.34 4.29 1jk3A1 ALA 157 HB3 0.01 0.01 -0.36 -0.04 1.41 1.03 1jk3A1 ASP 158 H -0.07 0.06 0.11 -0.55 8.40 7.95 1jk3A1 ASP 158 HA 0.03 0.09 0.62 -0.75 4.63 4.62 1jk3A1 ASP 158 HB2 -0.36 0.12 0.25 -0.04 2.71 2.68 1jk3A1 ASP 158 HB3 -0.89 0.08 0.04 -0.04 2.70 1.88 1jk3A1 ILE 159 H 0.03 0.43 0.12 -0.55 8.25 8.28 1jk3A1 ILE 159 HA 0.20 0.28 0.67 -0.75 4.18 4.57 1jk3A1 ILE 159 HB 0.19 -0.10 0.14 -0.04 1.89 2.08 1jk3A1 ILE 159 HG12 0.33 0.26 -0.04 -0.04 1.49 2.00 1jk3A1 ILE 159 HG13 0.01 -0.13 -0.30 -0.04 1.21 0.74 1jk3A1 ILE 159 HG23 0.27 0.04 -0.15 -0.04 0.93 1.04 1jk3A1 ILE 159 HD13 0.24 -0.02 -0.11 -0.04 0.88 0.95 1jk3A1 LEU 160 H 0.15 0.31 -0.02 -0.55 8.37 8.27 1jk3A1 LEU 160 HA 0.13 0.11 0.92 -0.75 4.35 4.75 1jk3A1 LEU 160 HB2 0.11 0.05 -0.01 -0.04 1.64 1.74 1jk3A1 LEU 160 HB3 0.16 -0.01 0.08 -0.04 1.64 1.83 1jk3A1 LEU 160 HG 0.11 0.00 -0.24 -0.04 1.64 1.47 1jk3A1 LEU 160 HD13 0.07 0.02 -0.04 -0.04 0.93 0.94 1jk3A1 LEU 160 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.86 1jk3A1 VAL 161 H 0.13 0.73 0.43 -0.55 8.24 8.97 1jk3A1 VAL 161 HA 0.15 0.34 0.95 -0.75 4.13 4.82 1jk3A1 VAL 161 HB 0.05 -0.05 0.26 -0.04 2.12 2.33 1jk3A1 VAL 161 HG13 -0.22 -0.02 -0.11 -0.04 0.97 0.57 1jk3A1 VAL 161 HG23 0.14 0.02 -0.08 -0.04 0.95 0.98 1jk3A1 VAL 162 H 0.12 0.69 0.41 -0.55 8.24 8.91 1jk3A1 VAL 162 HA 0.00 0.06 1.00 -0.75 4.13 4.45 1jk3A1 VAL 162 HB -0.07 -0.01 0.02 -0.04 2.12 2.02 1jk3A1 VAL 162 HG13 -0.07 -0.01 -0.27 -0.04 0.97 0.58 1jk3A1 VAL 162 HG23 0.09 0.02 -0.31 -0.04 0.95 0.71 1jk3A1 PHE 163 H 0.17 0.17 0.12 -0.55 8.34 8.25 1jk3A1 PHE 163 HA 0.03 0.30 0.98 -0.75 4.62 5.17 1jk3A1 PHE 163 HB2 -0.03 -0.03 -0.02 -0.04 3.15 3.03 1jk3A1 PHE 163 HB3 0.01 0.01 -0.01 -0.04 3.06 3.02 1jk3A1 PHE 163 HD2 -0.22 0.16 -0.08 -0.04 7.28 7.10 1jk3A1 PHE 163 HE2 -1.00 0.03 -0.03 -0.04 7.38 6.34 1jk3A1 PHE 163 HZ -0.69 -0.01 -0.04 -0.04 7.32 6.54 1jk3A1 ALA 164 H 0.13 0.67 0.34 -0.55 8.40 8.99 1jk3A1 ALA 164 HA 0.10 0.12 0.63 -0.75 4.34 4.44 1jk3A1 ALA 164 HB3 -0.10 0.04 -0.13 -0.04 1.41 1.18 1jk3A1 ARG 165 H 0.14 0.30 0.13 -0.55 8.46 8.48 1jk3A1 ARG 165 HA 0.24 0.09 0.93 -0.75 4.34 4.84 1jk3A1 ARG 165 HB2 0.12 -0.02 0.06 -0.04 1.90 2.02 1jk3A1 ARG 165 HB3 0.12 -0.06 -0.08 -0.04 1.80 1.73 1jk3A1 ARG 165 HG2 0.11 -0.01 -0.03 -0.04 1.67 1.70 1jk3A1 ARG 165 HG3 0.11 0.06 -0.10 -0.04 1.67 1.70 1jk3A1 ARG 165 HD2 0.07 0.04 -0.06 -0.04 3.22 3.24 1jk3A1 ARG 165 HD3 0.08 0.01 -0.07 -0.04 3.22 3.20 1jk3A1 GLY 166 H 0.26 0.01 0.05 -0.55 8.43 8.20 1jk3A1 GLY 166 HA2 0.20 0.23 0.25 -0.51 4.01 4.18 1jk3A1 GLY 166 HA3 0.15 0.04 0.28 -0.51 4.01 3.97 1jk3A1 ALA 167 H 0.12 0.13 0.18 -0.55 8.40 8.28 1jk3A1 ALA 167 HA 0.05 -0.02 0.56 -0.75 4.34 4.17 1jk3A1 ALA 167 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1jk3A1 HIS 168 H -0.25 0.04 0.11 -0.55 8.41 7.76 1jk3A1 HIS 168 HA 0.05 0.23 0.82 -0.75 4.63 4.98 1jk3A1 HIS 168 HB2 0.01 -0.00 0.07 -0.04 3.26 3.30 1jk3A1 HIS 168 HB3 0.07 0.14 -0.33 -0.04 3.20 3.05 1jk3A1 HIS 168 HD2 -0.13 0.03 -0.16 -0.04 6.97 6.67 1jk3A1 HIS 168 HE1 -0.89 0.22 -0.21 -0.04 7.75 6.83 1jk3A1 GLY 169 H -0.05 0.06 0.02 -0.55 8.43 7.91 1jk3A1 GLY 169 HA2 0.01 0.03 0.23 -0.51 4.01 3.77 1jk3A1 GLY 169 HA3 0.02 0.19 0.42 -0.51 4.01 4.13 1jk3A1 ASP 170 H -0.17 0.01 -0.04 -0.55 8.40 7.65 1jk3A1 ASP 170 HA 0.07 0.23 0.57 -0.75 4.63 4.74 1jk3A1 ASP 170 HB2 0.28 -0.06 0.10 -0.04 2.71 2.99 1jk3A1 ASP 170 HB3 0.16 0.19 -0.14 -0.04 2.70 2.87 1jk3A1 PHE 171 H 0.33 0.23 0.08 -0.55 8.34 8.43 1jk3A1 PHE 171 HA -0.08 0.13 0.57 -0.75 4.62 4.48 1jk3A1 PHE 171 HB2 -0.05 0.02 0.09 -0.04 3.15 3.17 1jk3A1 PHE 171 HB3 -0.29 0.05 0.12 -0.04 3.06 2.89 1jk3A1 PHE 171 HD2 -0.06 -0.03 -0.14 -0.04 7.28 7.01 1jk3A1 PHE 171 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 1jk3A1 PHE 171 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 1jk3A1 HIS 172 H 0.12 -0.00 -0.66 -0.55 8.41 7.32 1jk3A1 HIS 172 HA -0.03 0.27 0.69 -0.75 4.63 4.82 1jk3A1 HIS 172 HB2 -0.75 -0.04 -0.04 -0.04 3.26 2.39 1jk3A1 HIS 172 HB3 -0.17 0.06 -0.00 -0.04 3.20 3.04 1jk3A1 HIS 172 HD2 -0.19 0.03 -0.07 -0.04 6.97 6.69 1jk3A1 HIS 172 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.63 1jk3A1 ALA 173 H -0.01 0.17 -0.36 -0.55 8.40 7.65 1jk3A1 ALA 173 HA 0.02 -0.00 0.25 -0.75 4.34 3.85 1jk3A1 ALA 173 HB3 0.04 -0.00 -0.06 -0.04 1.41 1.34 1jk3A1 PHE 174 H 0.30 0.35 0.08 -0.55 8.34 8.51 1jk3A1 PHE 174 HA 0.13 0.21 0.60 -0.75 4.62 4.81 1jk3A1 PHE 174 HB2 0.13 -0.09 0.09 -0.04 3.15 3.24 1jk3A1 PHE 174 HB3 0.08 -0.09 0.15 -0.04 3.06 3.16 1jk3A1 PHE 174 HD2 -0.05 0.01 -0.24 -0.04 7.28 6.96 1jk3A1 PHE 174 HE2 -0.35 -0.03 -0.39 -0.04 7.38 6.57 1jk3A1 PHE 174 HZ -0.58 0.06 -0.45 -0.04 7.32 6.32 1jk3A1 ASP 175 H 0.21 0.28 0.13 -0.55 8.40 8.47 1jk3A1 ASP 175 HA 0.11 0.16 0.78 -0.75 4.63 4.92 1jk3A1 ASP 175 HB2 0.07 0.00 0.11 -0.04 2.71 2.85 1jk3A1 ASP 175 HB3 0.11 0.06 -0.14 -0.04 2.70 2.68 1jk3A1 GLY 176 H 0.10 -0.12 -0.02 -0.55 8.43 7.85 1jk3A1 GLY 176 HA2 0.04 -0.08 0.29 -0.51 4.01 3.75 1jk3A1 GLY 176 HA3 0.03 0.15 0.46 -0.51 4.01 4.14 1jk3A1 LYS 177 H -0.01 0.05 0.14 -0.55 8.42 8.05 1jk3A1 LYS 177 HA -0.08 0.01 0.23 -0.75 4.32 3.73 1jk3A1 LYS 177 HB2 -0.04 0.06 0.17 -0.04 1.87 2.03 1jk3A1 LYS 177 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.78 1jk3A1 LYS 177 HG2 -0.07 -0.02 -0.09 -0.04 1.46 1.23 1jk3A1 LYS 177 HG3 -0.10 -0.02 0.11 -0.04 1.46 1.41 1jk3A1 LYS 177 HD2 -0.05 0.06 0.05 -0.04 1.69 1.71 1jk3A1 LYS 177 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1jk3A1 LYS 177 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.88 1jk3A1 LYS 177 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.87 1jk3A1 GLY 178 H -0.11 0.02 0.07 -0.55 8.43 7.86 1jk3A1 GLY 178 HA2 -0.08 -0.01 0.26 -0.51 4.01 3.68 1jk3A1 GLY 178 HA3 -0.04 0.08 0.48 -0.51 4.01 4.02 1jk3A1 GLY 179 H -0.02 0.06 0.10 -0.55 8.43 8.03 1jk3A1 GLY 179 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 1jk3A1 GLY 179 HA3 0.02 0.04 0.46 -0.51 4.01 4.02 1jk3A1 ILE 180 H 0.06 0.11 0.18 -0.55 8.25 8.05 1jk3A1 ILE 180 HA 0.05 0.06 0.43 -0.75 4.18 3.97 1jk3A1 ILE 180 HB 0.22 -0.05 0.14 -0.04 1.89 2.15 1jk3A1 ILE 180 HG12 0.11 0.04 0.03 -0.04 1.49 1.63 1jk3A1 ILE 180 HG13 0.10 -0.06 0.09 -0.04 1.21 1.30 1jk3A1 ILE 180 HG23 0.27 0.00 -0.21 -0.04 0.93 0.95 1jk3A1 ILE 180 HD13 0.18 0.03 -0.03 -0.04 0.88 1.02 1jk3A1 LEU 181 H 0.03 0.15 0.24 -0.55 8.37 8.25 1jk3A1 LEU 181 HA -0.09 0.15 0.67 -0.75 4.35 4.32 1jk3A1 LEU 181 HB2 0.05 0.05 0.10 -0.04 1.64 1.79 1jk3A1 LEU 181 HB3 0.10 -0.07 0.02 -0.04 1.64 1.65 1jk3A1 LEU 181 HG -0.06 0.20 0.01 -0.04 1.64 1.75 1jk3A1 LEU 181 HD13 -0.18 -0.01 0.00 -0.04 0.93 0.70 1jk3A1 LEU 181 HD23 -0.26 -0.01 -0.13 -0.04 0.89 0.46 1jk3A1 ALA 182 H 0.06 0.28 0.18 -0.55 8.40 8.37 1jk3A1 ALA 182 HA -0.15 0.13 0.70 -0.75 4.34 4.26 1jk3A1 ALA 182 HB3 -0.31 0.03 -0.07 -0.04 1.41 1.02 1jk3A1 HIS 183 H -0.19 0.65 0.38 -0.55 8.41 8.70 1jk3A1 HIS 183 HA -0.06 0.00 0.58 -0.75 4.63 4.40 1jk3A1 HIS 183 HB2 -0.33 0.00 0.08 -0.04 3.26 2.96 1jk3A1 HIS 183 HB3 0.01 0.00 -0.07 -0.04 3.20 3.10 1jk3A1 HIS 183 HD2 -0.43 0.01 -0.34 -0.04 6.97 6.16 1jk3A1 HIS 183 HE1 -0.20 0.17 -0.17 -0.04 7.75 7.51 1jk3A1 ALA 184 H -0.27 0.34 0.20 -0.55 8.40 8.12 1jk3A1 ALA 184 HA -0.24 0.22 0.85 -0.75 4.34 4.41 1jk3A1 ALA 184 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.28 1jk3A1 PHE 185 H 0.05 0.66 0.14 -0.55 8.34 8.63 1jk3A1 PHE 185 HA -0.21 0.04 0.69 -0.75 4.62 4.38 1jk3A1 PHE 185 HB2 -0.11 0.08 0.14 -0.04 3.15 3.22 1jk3A1 PHE 185 HB3 -0.14 0.03 -0.03 -0.04 3.06 2.87 1jk3A1 PHE 185 HD2 -0.25 0.11 -0.03 -0.04 7.28 7.07 1jk3A1 PHE 185 HE2 -0.33 -0.05 -0.10 -0.04 7.38 6.86 1jk3A1 PHE 185 HZ -0.24 -0.15 -0.09 -0.04 7.32 6.81 1jk3A1 GLY 186 H -0.03 0.01 0.11 -0.55 8.43 7.98 1jk3A1 GLY 186 HA2 -0.05 0.42 0.46 -0.51 4.01 4.33 1jk3A1 GLY 186 HA3 -0.10 0.03 0.31 -0.51 4.01 3.75 1jk3A1 PRO 187 HA -0.96 0.04 0.26 -0.51 4.44 3.27 1jk3A1 PRO 187 HB2 -0.72 -0.05 -0.42 -0.04 2.28 1.05 1jk3A1 PRO 187 HB3 -2.27 -0.07 -0.18 -0.04 2.02 -0.54 1jk3A1 PRO 187 HG2 -0.39 0.17 -0.22 -0.04 2.03 1.55 1jk3A1 PRO 187 HG3 -0.59 0.18 -0.04 -0.04 2.03 1.55 1jk3A1 PRO 187 HD2 -0.23 0.20 0.02 -0.04 3.68 3.64 1jk3A1 PRO 187 HD3 -0.13 0.18 -0.08 -0.04 3.65 3.57 1jk3A1 GLY 188 H -0.78 0.33 0.10 -0.55 8.43 7.53 1jk3A1 GLY 188 HA2 -0.23 -0.02 0.30 -0.51 4.01 3.54 1jk3A1 GLY 188 HA3 -0.18 0.10 0.51 -0.51 4.01 3.93 1jk3A1 SER 189 H -0.05 0.07 0.14 -0.55 8.46 8.07 1jk3A1 SER 189 HA 0.09 0.17 0.51 -0.75 4.49 4.51 1jk3A1 SER 189 HB2 0.01 -0.04 0.13 -0.04 3.95 4.02 1jk3A1 SER 189 HB3 0.02 0.02 0.12 -0.04 3.93 4.04 1jk3A1 GLY 190 H 0.04 0.11 0.16 -0.55 8.43 8.19 1jk3A1 GLY 190 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 1jk3A1 GLY 190 HA3 -0.04 -0.06 0.37 -0.51 4.01 3.77 1jk3A1 ILE 191 H -0.14 0.06 0.21 -0.55 8.25 7.83 1jk3A1 ILE 191 HA -0.11 0.07 0.36 -0.75 4.18 3.75 1jk3A1 ILE 191 HB -0.62 0.00 0.04 -0.04 1.89 1.27 1jk3A1 ILE 191 HG12 -0.17 -0.06 0.11 -0.04 1.49 1.33 1jk3A1 ILE 191 HG13 -0.23 0.01 0.03 -0.04 1.21 0.98 1jk3A1 ILE 191 HG23 -0.63 0.00 0.02 -0.04 0.93 0.27 1jk3A1 ILE 191 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.75 1jk3A1 GLY 192 H -0.12 0.31 -0.40 -0.55 8.43 7.67 1jk3A1 GLY 192 HA2 -0.05 -0.00 0.29 -0.51 4.01 3.74 1jk3A1 GLY 192 HA3 -0.07 -0.03 -0.02 -0.51 4.01 3.38 1jk3A1 GLY 193 H 0.11 0.40 -0.23 -0.55 8.43 8.16 1jk3A1 GLY 193 HA2 0.32 0.15 0.37 -0.51 4.01 4.34 1jk3A1 GLY 193 HA3 0.57 0.07 0.50 -0.51 4.01 4.65 1jk3A1 ASP 194 H 0.16 0.56 -0.27 -0.55 8.40 8.30 1jk3A1 ASP 194 HA 0.17 -0.06 0.39 -0.75 4.63 4.38 1jk3A1 ASP 194 HB2 0.11 -0.01 0.12 -0.04 2.71 2.89 1jk3A1 ASP 194 HB3 0.21 -0.01 0.06 -0.04 2.70 2.91 1jk3A1 ALA 195 H 0.15 0.63 0.34 -0.55 8.40 8.98 1jk3A1 ALA 195 HA -0.10 0.16 1.03 -0.75 4.34 4.68 1jk3A1 ALA 195 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 1jk3A1 HIS 196 H -0.14 0.74 0.41 -0.55 8.41 8.87 1jk3A1 HIS 196 HA -0.04 0.25 1.03 -0.75 4.63 5.11 1jk3A1 HIS 196 HB2 -0.29 -0.03 0.06 -0.04 3.26 2.97 1jk3A1 HIS 196 HB3 -0.07 -0.02 -0.10 -0.04 3.20 2.97 1jk3A1 HIS 196 HD2 0.12 0.13 -0.49 -0.04 6.97 6.68 1jk3A1 HIS 196 HE1 0.36 -0.01 -0.15 -0.04 7.75 7.90 1jk3A1 PHE 197 H -0.02 0.69 0.45 -0.55 8.34 8.91 1jk3A1 PHE 197 HA -0.21 0.17 1.00 -0.75 4.62 4.84 1jk3A1 PHE 197 HB2 -1.21 -0.05 0.11 -0.04 3.15 1.96 1jk3A1 PHE 197 HB3 -1.03 0.02 -0.01 -0.04 3.06 2.00 1jk3A1 PHE 197 HD2 -0.77 0.08 -0.12 -0.04 7.28 6.43 1jk3A1 PHE 197 HE2 -0.27 0.01 -0.24 -0.04 7.38 6.84 1jk3A1 PHE 197 HZ -0.24 0.01 -0.12 -0.04 7.32 6.93 1jk3A1 ASP 198 H -0.15 0.72 0.30 -0.55 8.40 8.72 1jk3A1 ASP 198 HA -0.62 0.25 0.59 -0.75 4.63 4.10 1jk3A1 ASP 198 HB2 -1.59 0.05 -0.00 -0.04 2.71 1.12 1jk3A1 ASP 198 HB3 -0.28 0.05 0.26 -0.04 2.70 2.69 1jk3A1 GLU 199 H 0.12 0.67 0.29 -0.55 8.60 9.14 1jk3A1 GLU 199 HA 0.49 0.07 0.41 -0.75 4.29 4.51 1jk3A1 GLU 199 HB2 0.23 -0.02 -0.08 -0.04 2.09 2.17 1jk3A1 GLU 199 HB3 0.14 -0.04 -0.16 -0.04 1.99 1.89 1jk3A1 GLU 199 HG2 0.11 0.01 -0.05 -0.04 2.34 2.38 1jk3A1 GLU 199 HG3 0.13 0.03 -0.01 -0.04 2.34 2.45 1jk3A1 ASP 200 H 0.04 0.00 -0.31 -0.55 8.40 7.58 1jk3A1 ASP 200 HA 0.03 0.14 0.58 -0.75 4.63 4.62 1jk3A1 ASP 200 HB2 -0.00 0.01 -0.12 -0.04 2.71 2.56 1jk3A1 ASP 200 HB3 -0.01 -0.05 -0.05 -0.04 2.70 2.55 1jk3A1 GLU 201 H -0.08 0.42 -0.36 -0.55 8.60 8.04 1jk3A1 GLU 201 HA -0.28 0.04 0.74 -0.75 4.29 4.04 1jk3A1 GLU 201 HB2 -1.54 0.03 -0.06 -0.04 2.09 0.48 1jk3A1 GLU 201 HB3 -0.89 -0.09 0.04 -0.04 1.99 1.01 1jk3A1 GLU 201 HG2 -0.18 0.14 0.13 -0.04 2.34 2.39 1jk3A1 GLU 201 HG3 -0.45 -0.02 0.07 -0.04 2.34 1.91 1jk3A1 PHE 202 H -0.31 0.12 0.07 -0.55 8.34 7.67 1jk3A1 PHE 202 HA -0.21 0.19 0.86 -0.75 4.62 4.71 1jk3A1 PHE 202 HB2 -0.15 0.06 0.03 -0.04 3.15 3.05 1jk3A1 PHE 202 HB3 -0.20 -0.10 0.19 -0.04 3.06 2.91 1jk3A1 PHE 202 HD2 -0.07 -0.05 -0.03 -0.04 7.28 7.08 1jk3A1 PHE 202 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.28 1jk3A1 PHE 202 HZ 0.02 0.01 0.03 -0.04 7.32 7.34 1jk3A1 TRP 203 H -0.36 0.17 0.03 -0.55 7.97 7.27 1jk3A1 TRP 203 HA -0.20 0.31 0.59 -0.75 4.62 4.56 1jk3A1 TRP 203 HB2 -0.25 -0.08 0.01 -0.04 3.23 2.87 1jk3A1 TRP 203 HB3 -0.12 -0.04 -0.03 -0.04 3.23 3.00 1jk3A1 TRP 203 HD1 -0.07 -0.03 -0.02 -0.04 7.22 7.05 1jk3A1 TRP 203 HE1 0.13 0.20 -0.26 -0.04 10.20 10.23 1jk3A1 TRP 203 HE3 -0.02 0.03 -0.22 -0.04 7.59 7.33 1jk3A1 TRP 203 HZ2 -0.03 0.08 0.11 -0.04 7.44 7.56 1jk3A1 TRP 203 HZ3 0.03 0.01 -0.23 -0.04 7.13 6.90 1jk3A1 TRP 203 HH2 0.03 0.04 -0.09 -0.04 7.19 7.13 1jk3A1 THR 204 H 0.02 0.51 0.36 -0.55 8.28 8.61 1jk3A1 THR 204 HA -0.19 0.21 0.83 -0.75 4.39 4.49 1jk3A1 THR 204 HB -0.60 -0.12 0.07 -0.04 4.32 3.64 1jk3A1 THR 204 HG23 -0.36 0.04 -0.48 -0.04 1.22 0.38 1jk3A1 THR 205 H -0.04 0.18 0.14 -0.55 8.28 8.01 1jk3A1 THR 205 HA 0.08 0.10 0.85 -0.75 4.39 4.66 1jk3A1 THR 205 HB 0.08 0.04 0.20 -0.04 4.32 4.61 1jk3A1 THR 205 HG23 0.05 0.01 0.03 -0.04 1.22 1.27 1jk3A1 HIS 206 H -0.37 0.11 -0.27 -0.55 8.41 7.33 1jk3A1 HIS 206 HA 0.12 0.21 0.75 -0.75 4.63 4.96 1jk3A1 HIS 206 HB2 0.00 -0.07 0.15 -0.04 3.26 3.31 1jk3A1 HIS 206 HB3 0.03 0.09 -0.19 -0.04 3.20 3.09 1jk3A1 HIS 206 HD2 0.02 -0.04 -0.03 -0.04 6.97 6.88 1jk3A1 HIS 206 HE1 0.07 0.05 -0.04 -0.04 7.75 7.78 1jk3A1 SER 207 H 0.08 0.11 0.10 -0.55 8.46 8.21 1jk3A1 SER 207 HA -1.07 0.15 0.55 -0.75 4.49 3.36 1jk3A1 SER 207 HB2 -0.63 0.06 0.04 -0.04 3.95 3.37 1jk3A1 SER 207 HB3 -0.79 -0.03 0.03 -0.04 3.93 3.10 1jk3A1 GLY 208 H 0.38 -0.10 -0.15 -0.55 8.43 8.02 1jk3A1 GLY 208 HA2 0.03 0.12 0.53 -0.51 4.01 4.17 1jk3A1 GLY 208 HA3 0.18 -0.01 0.23 -0.51 4.01 3.89 1jk3A1 GLY 209 H 0.03 0.06 0.12 -0.55 8.43 8.10 1jk3A1 GLY 209 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.80 1jk3A1 GLY 209 HA3 0.02 0.16 0.31 -0.51 4.01 4.00 1jk3A1 THR 210 H -0.33 0.65 0.31 -0.55 8.28 8.36 1jk3A1 THR 210 HA -0.32 0.15 0.79 -0.75 4.39 4.25 1jk3A1 THR 210 HB -1.01 -0.06 -0.01 -0.04 4.32 3.19 1jk3A1 THR 210 HG23 -0.60 0.02 -0.11 -0.04 1.22 0.49 1jk3A1 ASN 211 H 0.27 0.17 0.05 -0.55 8.53 8.47 1jk3A1 ASN 211 HA 0.15 0.20 0.54 -0.75 4.76 4.90 1jk3A1 ASN 211 HB2 0.41 0.25 0.07 -0.04 2.88 3.57 1jk3A1 ASN 211 HB3 0.45 -0.08 0.13 -0.04 2.79 3.25 1jk3A1 ASN 211 HD21 0.23 0.00 -0.21 -0.04 7.03 7.01 1jk3A1 ASN 211 HD22 0.23 0.00 -0.30 -0.04 7.74 7.63 1jk3A1 LEU 212 H 0.22 0.54 0.36 -0.55 8.37 8.95 1jk3A1 LEU 212 HA 0.27 0.10 0.31 -0.75 4.35 4.28 1jk3A1 LEU 212 HB2 0.16 -0.00 0.08 -0.04 1.64 1.83 1jk3A1 LEU 212 HB3 0.08 -0.00 0.10 -0.04 1.64 1.77 1jk3A1 LEU 212 HG -0.20 0.01 -0.29 -0.04 1.64 1.11 1jk3A1 LEU 212 HD13 -0.97 0.00 -0.04 -0.04 0.93 -0.12 1jk3A1 LEU 212 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.71 1jk3A1 PHE 213 H 0.24 0.15 -0.02 -0.55 8.34 8.15 1jk3A1 PHE 213 HA -0.08 0.14 0.34 -0.75 4.62 4.27 1jk3A1 PHE 213 HB2 -0.03 0.00 0.13 -0.04 3.15 3.22 1jk3A1 PHE 213 HB3 -0.02 -0.04 0.09 -0.04 3.06 3.06 1jk3A1 PHE 213 HD2 -0.18 0.05 -0.06 -0.04 7.28 7.06 1jk3A1 PHE 213 HE2 -0.54 0.07 -0.32 -0.04 7.38 6.55 1jk3A1 PHE 213 HZ -0.38 0.06 -0.12 -0.04 7.32 6.83 1jk3A1 LEU 214 H 0.14 0.08 -0.28 -0.55 8.37 7.77 1jk3A1 LEU 214 HA -0.61 0.08 0.34 -0.75 4.35 3.40 1jk3A1 LEU 214 HB2 0.23 0.03 0.06 -0.04 1.64 1.91 1jk3A1 LEU 214 HB3 -0.03 0.09 0.02 -0.04 1.64 1.68 1jk3A1 LEU 214 HG 0.14 -0.09 0.02 -0.04 1.64 1.67 1jk3A1 LEU 214 HD13 -0.08 0.11 0.14 -0.04 0.93 1.06 1jk3A1 LEU 214 HD23 -0.32 0.03 -0.01 -0.04 0.89 0.55 1jk3A1 THR 215 H 0.21 0.40 -0.24 -0.55 8.28 8.09 1jk3A1 THR 215 HA 0.21 0.07 0.43 -0.75 4.39 4.35 1jk3A1 THR 215 HB 0.36 0.08 0.06 -0.04 4.32 4.78 1jk3A1 THR 215 HG23 0.34 -0.01 -0.16 -0.04 1.22 1.35 1jk3A1 ALA 216 H 0.02 0.62 -0.15 -0.55 8.40 8.34 1jk3A1 ALA 216 HA 0.23 -0.01 0.36 -0.75 4.34 4.16 1jk3A1 ALA 216 HB3 -0.16 0.01 0.02 -0.04 1.41 1.24 1jk3A1 VAL 217 H -0.29 0.50 -0.19 -0.55 8.24 7.70 1jk3A1 VAL 217 HA -0.01 0.06 0.38 -0.75 4.13 3.81 1jk3A1 VAL 217 HB -0.31 0.12 0.12 -0.04 2.12 2.02 1jk3A1 VAL 217 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.67 1jk3A1 VAL 217 HG23 -1.00 0.06 0.03 -0.04 0.95 -0.00 1jk3A1 HIS 218 H 0.14 0.37 -0.24 -0.55 8.41 8.14 1jk3A1 HIS 218 HA 0.12 0.00 0.36 -0.75 4.63 4.37 1jk3A1 HIS 218 HB2 0.08 0.07 0.10 -0.04 3.26 3.47 1jk3A1 HIS 218 HB3 0.08 0.08 0.13 -0.04 3.20 3.44 1jk3A1 HIS 218 HD2 0.13 -0.06 -0.35 -0.04 6.97 6.65 1jk3A1 HIS 218 HE1 -0.00 0.08 -0.45 -0.04 7.75 7.33 1jk3A1 ALA 219 H 0.14 0.58 -0.09 -0.55 8.40 8.49 1jk3A1 ALA 219 HA 0.13 -0.00 0.29 -0.75 4.34 4.00 1jk3A1 ALA 219 HB3 -0.09 -0.01 -0.06 -0.04 1.41 1.20 1jk3A1 ILE 220 H -0.05 0.72 -0.20 -0.55 8.25 8.17 1jk3A1 ILE 220 HA -0.14 0.02 0.37 -0.75 4.18 3.68 1jk3A1 ILE 220 HB -0.10 0.12 0.01 -0.04 1.89 1.87 1jk3A1 ILE 220 HG12 -0.62 -0.02 -0.07 -0.04 1.49 0.73 1jk3A1 ILE 220 HG13 -0.28 -0.04 -0.02 -0.04 1.21 0.83 1jk3A1 ILE 220 HG23 -0.45 -0.01 -0.17 -0.04 0.93 0.26 1jk3A1 ILE 220 HD13 -1.20 -0.04 -0.20 -0.04 0.88 -0.60 1jk3A1 GLY 221 H -0.11 0.47 -0.35 -0.55 8.43 7.90 1jk3A1 GLY 221 HA2 -1.22 -0.01 0.43 -0.51 4.01 2.70 1jk3A1 GLY 221 HA3 -0.48 0.04 0.25 -0.51 4.01 3.31 1jk3A1 HIS 222 H -0.33 0.37 -0.24 -0.55 8.41 7.67 1jk3A1 HIS 222 HA -0.16 0.28 0.52 -0.75 4.63 4.51 1jk3A1 HIS 222 HB2 -0.13 0.13 0.04 -0.04 3.26 3.26 1jk3A1 HIS 222 HB3 -0.15 -0.01 -0.23 -0.04 3.20 2.78 1jk3A1 HIS 222 HD2 0.01 -0.12 -0.09 -0.04 6.97 6.73 1jk3A1 HIS 222 HE1 -0.48 -0.13 -0.20 -0.04 7.75 6.88 1jk3A1 SER 223 H -0.01 0.40 -0.14 -0.55 8.46 8.16 1jk3A1 SER 223 HA 0.12 0.30 0.38 -0.75 4.49 4.53 1jk3A1 SER 223 HB2 0.06 0.01 0.08 -0.04 3.95 4.05 1jk3A1 SER 223 HB3 0.27 -0.04 0.09 -0.04 3.93 4.22 1jk3A1 LEU 224 H -0.08 0.37 -0.51 -0.55 8.37 7.61 1jk3A1 LEU 224 HA 0.44 0.05 0.78 -0.75 4.35 4.87 1jk3A1 LEU 224 HB2 -0.26 0.07 0.08 -0.04 1.64 1.49 1jk3A1 LEU 224 HB3 0.10 -0.05 0.11 -0.04 1.64 1.76 1jk3A1 LEU 224 HG -0.17 0.23 -0.07 -0.04 1.64 1.59 1jk3A1 LEU 224 HD13 -0.30 -0.04 -0.09 -0.04 0.93 0.46 1jk3A1 LEU 224 HD23 0.36 -0.01 -0.13 -0.04 0.89 1.07 1jk3A1 GLY 225 H -0.04 0.35 -0.14 -0.55 8.43 8.05 1jk3A1 GLY 225 HA2 -0.08 -0.03 0.31 -0.51 4.01 3.70 1jk3A1 GLY 225 HA3 -0.06 0.26 0.92 -0.51 4.01 4.62 1jk3A1 LEU 226 H -0.12 0.47 0.15 -0.55 8.37 8.32 1jk3A1 LEU 226 HA -0.05 0.09 0.58 -0.75 4.35 4.22 1jk3A1 LEU 226 HB2 -0.25 -0.06 -0.23 -0.04 1.64 1.07 1jk3A1 LEU 226 HB3 -0.09 0.03 -0.04 -0.04 1.64 1.50 1jk3A1 LEU 226 HG -0.21 0.09 -0.08 -0.04 1.64 1.40 1jk3A1 LEU 226 HD13 -0.27 -0.06 -0.02 -0.04 0.93 0.54 1jk3A1 LEU 226 HD23 -0.01 -0.00 -0.25 -0.04 0.89 0.59 1jk3A1 GLY 227 H -0.01 0.09 0.12 -0.55 8.43 8.08 1jk3A1 GLY 227 HA2 0.02 0.16 0.76 -0.51 4.01 4.44 1jk3A1 GLY 227 HA3 -0.00 0.00 0.36 -0.51 4.01 3.86 1jk3A1 HIS 228 H 0.04 0.07 0.12 -0.55 8.41 8.08 1jk3A1 HIS 228 HA 0.08 0.27 0.65 -0.75 4.63 4.88 1jk3A1 HIS 228 HB2 0.06 -0.08 0.09 -0.04 3.26 3.30 1jk3A1 HIS 228 HB3 0.06 0.06 0.01 -0.04 3.20 3.30 1jk3A1 HIS 228 HD2 0.17 0.11 -0.15 -0.04 6.97 7.06 1jk3A1 HIS 228 HE1 0.10 -0.04 0.01 -0.04 7.75 7.78 1jk3A1 SER 229 H 0.20 0.48 -0.10 -0.55 8.46 8.50 1jk3A1 SER 229 HA 0.13 0.18 0.81 -0.75 4.49 4.85 1jk3A1 SER 229 HB2 0.20 0.00 -0.15 -0.04 3.95 3.96 1jk3A1 SER 229 HB3 0.12 0.00 0.05 -0.04 3.93 4.06 1jk3A1 SER 230 H 0.12 0.17 0.08 -0.55 8.46 8.29 1jk3A1 SER 230 HA 0.25 0.21 0.75 -0.75 4.49 4.95 1jk3A1 SER 230 HB2 0.12 0.02 0.13 -0.04 3.95 4.17 1jk3A1 SER 230 HB3 0.10 0.05 0.06 -0.04 3.93 4.10 1jk3A1 ASP 231 H 0.14 -0.01 -0.22 -0.55 8.40 7.77 1jk3A1 ASP 231 HA -0.04 0.23 0.64 -0.75 4.63 4.71 1jk3A1 ASP 231 HB2 0.02 0.06 0.08 -0.04 2.71 2.83 1jk3A1 ASP 231 HB3 0.03 -0.09 0.15 -0.04 2.70 2.74 1jk3A1 PRO 232 HA -2.00 0.14 0.36 -0.51 4.44 2.43 1jk3A1 PRO 232 HB2 -0.33 -0.00 0.01 -0.04 2.28 1.91 1jk3A1 PRO 232 HB3 -0.65 0.06 0.10 -0.04 2.02 1.48 1jk3A1 PRO 232 HG2 -0.21 0.02 0.09 -0.04 2.03 1.89 1jk3A1 PRO 232 HG3 -0.49 0.09 0.08 -0.04 2.03 1.67 1jk3A1 PRO 232 HD2 -0.18 0.02 0.22 -0.04 3.68 3.70 1jk3A1 PRO 232 HD3 -0.14 0.39 0.39 -0.04 3.65 4.25 1jk3A1 LYS 233 H -0.17 -0.03 -0.46 -0.55 8.42 7.20 1jk3A1 LYS 233 HA -0.11 0.19 0.54 -0.75 4.32 4.19 1jk3A1 LYS 233 HB2 -0.07 0.00 0.03 -0.04 1.87 1.79 1jk3A1 LYS 233 HB3 -0.07 0.00 0.09 -0.04 1.79 1.78 1jk3A1 LYS 233 HG2 -0.06 0.02 0.01 -0.04 1.46 1.38 1jk3A1 LYS 233 HG3 -0.09 0.07 -0.07 -0.04 1.46 1.33 1jk3A1 LYS 233 HD2 -0.12 -0.11 0.00 -0.04 1.69 1.43 1jk3A1 LYS 233 HD3 -0.07 0.01 0.00 -0.04 1.68 1.58 1jk3A1 LYS 233 HE2 -0.12 0.00 -0.06 -0.04 2.99 2.77 1jk3A1 LYS 233 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.89 1jk3A1 ALA 234 H -0.04 0.50 -0.20 -0.55 8.40 8.11 1jk3A1 ALA 234 HA 0.02 -0.04 0.58 -0.75 4.34 4.15 1jk3A1 ALA 234 HB3 0.09 -0.00 0.05 -0.04 1.41 1.51 1jk3A1 VAL 235 H 0.07 -0.01 0.24 -0.55 8.24 8.00 1jk3A1 VAL 235 HA 0.17 0.19 0.50 -0.75 4.13 4.23 1jk3A1 VAL 235 HB 0.16 0.00 0.09 -0.04 2.12 2.33 1jk3A1 VAL 235 HG13 0.22 0.02 -0.07 -0.04 0.97 1.10 1jk3A1 VAL 235 HG23 0.06 -0.03 0.08 -0.04 0.95 1.02 1jk3A1 MET 236 H 0.17 -0.10 -0.19 -0.55 8.47 7.81 1jk3A1 MET 236 HA 0.09 0.24 0.56 -0.75 4.52 4.65 1jk3A1 MET 236 HB2 0.12 -0.14 0.00 -0.04 2.15 2.09 1jk3A1 MET 236 HB3 0.07 0.18 0.14 -0.04 2.03 2.38 1jk3A1 MET 236 HG2 0.16 -0.18 -0.03 -0.04 2.63 2.54 1jk3A1 MET 236 HG3 -0.02 0.13 -0.05 -0.04 2.56 2.58 1jk3A1 MET 236 HE3 -0.92 0.05 -0.18 -0.04 2.10 1.01 1jk3A1 PHE 237 H 0.30 0.30 -0.58 -0.55 8.34 7.81 1jk3A1 PHE 237 HA 0.02 0.26 0.54 -0.75 4.62 4.69 1jk3A1 PHE 237 HB2 0.03 0.05 0.02 -0.04 3.15 3.21 1jk3A1 PHE 237 HB3 0.02 0.12 0.04 -0.04 3.06 3.20 1jk3A1 PHE 237 HD2 0.00 0.09 -0.27 -0.04 7.28 7.07 1jk3A1 PHE 237 HE2 0.00 0.02 -0.08 -0.04 7.38 7.28 1jk3A1 PHE 237 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 1jk3A1 PRO 238 HA -0.37 0.17 0.29 -0.51 4.44 4.02 1jk3A1 PRO 238 HB2 -0.34 -0.03 0.10 -0.04 2.28 1.98 1jk3A1 PRO 238 HB3 -0.87 0.02 0.10 -0.04 2.02 1.22 1jk3A1 PRO 238 HG2 -0.46 -0.01 0.03 -0.04 2.03 1.54 1jk3A1 PRO 238 HG3 -0.42 0.01 0.06 -0.04 2.03 1.64 1jk3A1 PRO 238 HD2 -1.32 0.05 0.15 -0.04 3.68 2.52 1jk3A1 PRO 238 HD3 -0.32 0.27 0.30 -0.04 3.65 3.85 1jk3A1 THR 239 H -0.28 0.19 -0.51 -0.55 8.28 7.13 1jk3A1 THR 239 HA -0.05 0.11 0.90 -0.75 4.39 4.60 1jk3A1 THR 239 HB 0.23 -0.00 0.00 -0.04 4.32 4.50 1jk3A1 THR 239 HG23 0.11 0.03 -0.10 -0.04 1.22 1.22 1jk3A1 TYR 240 H 0.14 0.09 0.09 -0.55 8.29 8.06 1jk3A1 TYR 240 HA 0.01 0.12 0.50 -0.75 4.56 4.43 1jk3A1 TYR 240 HB2 -0.00 0.01 0.06 -0.04 3.06 3.09 1jk3A1 TYR 240 HB3 0.01 -0.02 0.12 -0.04 2.98 3.05 1jk3A1 TYR 240 HD2 0.05 0.03 -0.14 -0.04 7.15 7.05 1jk3A1 TYR 240 HE2 0.11 0.02 -0.03 -0.04 6.85 6.91 1jk3A1 LYS 241 H -0.33 0.25 0.15 -0.55 8.42 7.93 1jk3A1 LYS 241 HA -0.15 0.10 0.75 -0.75 4.32 4.26 1jk3A1 LYS 241 HB2 -0.05 -0.01 0.03 -0.04 1.87 1.80 1jk3A1 LYS 241 HB3 -0.01 0.00 -0.12 -0.04 1.79 1.61 1jk3A1 LYS 241 HG2 -0.04 0.07 0.02 -0.04 1.46 1.47 1jk3A1 LYS 241 HG3 -0.11 -0.09 -0.19 -0.04 1.46 1.03 1jk3A1 LYS 241 HD2 -0.05 -0.03 -0.11 -0.04 1.69 1.47 1jk3A1 LYS 241 HD3 -0.04 0.04 -0.04 -0.04 1.68 1.60 1jk3A1 LYS 241 HE2 -0.02 0.07 -0.07 -0.04 2.99 2.93 1jk3A1 LYS 241 HE3 -0.03 -0.09 -0.07 -0.04 2.99 2.76 1jk3A1 TYR 242 H -0.08 0.15 0.08 -0.55 8.29 7.89 1jk3A1 TYR 242 HA -0.25 0.05 0.66 -0.75 4.56 4.26 1jk3A1 TYR 242 HB2 0.08 0.05 0.10 -0.04 3.06 3.25 1jk3A1 TYR 242 HB3 0.01 -0.00 0.12 -0.04 2.98 3.07 1jk3A1 TYR 242 HD2 0.09 -0.01 -0.12 -0.04 7.15 7.07 1jk3A1 TYR 242 HE2 0.08 -0.02 -0.23 -0.04 6.85 6.64 1jk3A1 VAL 243 H -0.64 0.28 0.24 -0.55 8.24 7.57 1jk3A1 VAL 243 HA -0.29 0.13 0.59 -0.75 4.13 3.81 1jk3A1 VAL 243 HB -0.08 -0.07 0.02 -0.04 2.12 1.95 1jk3A1 VAL 243 HG13 -0.07 0.03 -0.22 -0.04 0.97 0.67 1jk3A1 VAL 243 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 1jk3A1 ASP 244 H -0.14 0.13 0.13 -0.55 8.40 7.97 1jk3A1 ASP 244 HA -0.13 0.21 0.52 -0.75 4.63 4.47 1jk3A1 ASP 244 HB2 0.09 0.01 0.13 -0.04 2.71 2.91 1jk3A1 ASP 244 HB3 0.19 0.06 0.05 -0.04 2.70 2.96 1jk3A1 ILE 245 H 0.04 0.19 0.12 -0.55 8.25 8.06 1jk3A1 ILE 245 HA 0.08 0.18 0.78 -0.75 4.18 4.47 1jk3A1 ILE 245 HB -0.03 0.00 0.21 -0.04 1.89 2.03 1jk3A1 ILE 245 HG12 -0.37 0.03 0.01 -0.04 1.49 1.11 1jk3A1 ILE 245 HG13 -0.03 0.03 -0.14 -0.04 1.21 1.04 1jk3A1 ILE 245 HG23 -0.07 0.03 0.06 -0.04 0.93 0.91 1jk3A1 ILE 245 HD13 0.01 -0.02 0.07 -0.04 0.88 0.90 1jk3A1 ASN 246 H 0.03 -0.02 -0.96 -0.55 8.53 7.04 1jk3A1 ASN 246 HA 0.02 0.20 0.68 -0.75 4.76 4.91 1jk3A1 ASN 246 HB2 0.03 -0.05 -0.18 -0.04 2.88 2.64 1jk3A1 ASN 246 HB3 0.02 -0.07 -0.02 -0.04 2.79 2.67 1jk3A1 ASN 246 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1jk3A1 ASN 246 HD22 0.01 0.04 -0.35 -0.04 7.74 7.40 1jk3A1 THR 247 H 0.02 -0.03 0.09 -0.55 8.28 7.82 1jk3A1 THR 247 HA -0.01 0.25 0.81 -0.75 4.39 4.68 1jk3A1 THR 247 HB -0.02 0.06 0.09 -0.04 4.32 4.41 1jk3A1 THR 247 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 1jk3A1 PHE 248 H 0.14 0.18 0.10 -0.55 8.34 8.20 1jk3A1 PHE 248 HA -0.05 0.05 0.33 -0.75 4.62 4.19 1jk3A1 PHE 248 HB2 -0.00 0.01 -0.03 -0.04 3.15 3.09 1jk3A1 PHE 248 HB3 0.05 -0.06 0.03 -0.04 3.06 3.05 1jk3A1 PHE 248 HD2 0.03 0.00 -0.14 -0.04 7.28 7.13 1jk3A1 PHE 248 HE2 -0.07 0.02 -0.11 -0.04 7.38 7.18 1jk3A1 PHE 248 HZ -0.28 0.00 -0.13 -0.04 7.32 6.87 1jk3A1 ARG 249 H -0.81 0.29 0.23 -0.55 8.46 7.61 1jk3A1 ARG 249 HA -0.79 0.04 0.38 -0.75 4.34 3.22 1jk3A1 ARG 249 HB2 -0.24 0.02 -0.19 -0.04 1.90 1.44 1jk3A1 ARG 249 HB3 -0.26 0.11 0.02 -0.04 1.80 1.63 1jk3A1 ARG 249 HG2 -0.18 -0.07 0.12 -0.04 1.67 1.50 1jk3A1 ARG 249 HG3 -0.15 0.30 0.14 -0.04 1.67 1.91 1jk3A1 ARG 249 HD2 -0.07 -0.00 -0.05 -0.04 3.22 3.06 1jk3A1 ARG 249 HD3 -0.10 -0.03 -0.05 -0.04 3.22 2.99 1jk3A1 LEU 250 H -0.42 0.16 0.12 -0.55 8.37 7.68 1jk3A1 LEU 250 HA -0.27 -0.02 0.65 -0.75 4.35 3.95 1jk3A1 LEU 250 HB2 -0.19 0.04 0.08 -0.04 1.64 1.53 1jk3A1 LEU 250 HB3 -0.15 -0.03 0.03 -0.04 1.64 1.45 1jk3A1 LEU 250 HG -0.39 -0.02 0.04 -0.04 1.64 1.24 1jk3A1 LEU 250 HD13 -0.45 0.04 -0.07 -0.04 0.93 0.41 1jk3A1 LEU 250 HD23 -0.59 -0.01 -0.03 -0.04 0.89 0.22 1jk3A1 SER 251 H -0.07 -0.07 0.25 -0.55 8.46 8.02 1jk3A1 SER 251 HA -0.08 0.27 0.68 -0.75 4.49 4.60 1jk3A1 SER 251 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.95 1jk3A1 SER 251 HB3 -0.05 0.36 0.09 -0.04 3.93 4.28 1jk3A1 ALA 252 H -0.03 0.21 0.15 -0.55 8.40 8.18 1jk3A1 ALA 252 HA -0.00 0.15 0.43 -0.75 4.34 4.17 1jk3A1 ALA 252 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1jk3A1 ASP 253 H 0.01 0.05 -0.13 -0.55 8.40 7.79 1jk3A1 ASP 253 HA 0.04 0.15 0.45 -0.75 4.63 4.51 1jk3A1 ASP 253 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 1jk3A1 ASP 253 HB3 0.04 -0.10 0.05 -0.04 2.70 2.65 1jk3A1 ASP 254 H 0.05 -0.01 -0.27 -0.55 8.40 7.62 1jk3A1 ASP 254 HA 0.15 0.11 0.41 -0.75 4.63 4.55 1jk3A1 ASP 254 HB2 0.05 0.11 0.15 -0.04 2.71 2.97 1jk3A1 ASP 254 HB3 0.27 0.13 0.05 -0.04 2.70 3.11 1jk3A1 ILE 255 H 0.05 0.46 -0.13 -0.55 8.25 8.08 1jk3A1 ILE 255 HA 0.14 0.09 0.43 -0.75 4.18 4.08 1jk3A1 ILE 255 HB 0.03 0.00 0.14 -0.04 1.89 2.02 1jk3A1 ILE 255 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 1jk3A1 ILE 255 HG13 -0.02 -0.02 -0.12 -0.04 1.21 1.01 1jk3A1 ILE 255 HG23 0.05 0.02 -0.11 -0.04 0.93 0.84 1jk3A1 ILE 255 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 1jk3A1 ARG 256 H 0.06 0.55 -0.07 -0.55 8.46 8.44 1jk3A1 ARG 256 HA 0.05 0.05 0.42 -0.75 4.34 4.11 1jk3A1 ARG 256 HB2 0.04 0.03 0.15 -0.04 1.90 2.08 1jk3A1 ARG 256 HB3 0.03 -0.00 0.01 -0.04 1.80 1.80 1jk3A1 ARG 256 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 1jk3A1 ARG 256 HG3 0.03 0.19 0.08 -0.04 1.67 1.93 1jk3A1 ARG 256 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1jk3A1 ARG 256 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.10 1jk3A1 GLY 257 H 0.08 0.41 -0.23 -0.55 8.43 8.14 1jk3A1 GLY 257 HA2 0.05 0.02 0.37 -0.51 4.01 3.94 1jk3A1 GLY 257 HA3 0.07 0.01 0.30 -0.51 4.01 3.88 1jk3A1 ILE 258 H 0.17 0.50 -0.05 -0.55 8.25 8.32 1jk3A1 ILE 258 HA 0.14 0.08 0.41 -0.75 4.18 4.05 1jk3A1 ILE 258 HB 0.36 -0.03 0.12 -0.04 1.89 2.29 1jk3A1 ILE 258 HG12 -0.10 0.00 0.00 -0.04 1.49 1.35 1jk3A1 ILE 258 HG13 0.39 0.00 -0.03 -0.04 1.21 1.53 1jk3A1 ILE 258 HG23 0.33 0.03 0.02 -0.04 0.93 1.27 1jk3A1 ILE 258 HD13 0.33 0.01 0.02 -0.04 0.88 1.20 1jk3A1 GLN 259 H 0.13 0.53 -0.05 -0.55 8.47 8.54 1jk3A1 GLN 259 HA 0.14 0.40 0.74 -0.75 4.36 4.88 1jk3A1 GLN 259 HB2 0.08 -0.03 0.16 -0.04 2.15 2.31 1jk3A1 GLN 259 HB3 0.07 -0.07 0.19 -0.04 2.02 2.17 1jk3A1 GLN 259 HG2 0.12 0.14 0.13 -0.04 2.40 2.76 1jk3A1 GLN 259 HG3 0.13 -0.03 0.13 -0.04 2.39 2.58 1jk3A1 GLN 259 HE21 0.05 -0.13 0.03 -0.04 6.97 6.89 1jk3A1 GLN 259 HE22 0.08 0.41 0.11 -0.04 7.69 8.25 1jk3A1 SER 260 H 0.05 0.37 -0.38 -0.55 8.46 7.96 1jk3A1 SER 260 HA 0.01 0.01 0.55 -0.75 4.49 4.31 1jk3A1 SER 260 HB2 -0.00 -0.13 0.12 -0.04 3.95 3.90 1jk3A1 SER 260 HB3 0.02 0.04 0.14 -0.04 3.93 4.09 1jk3A1 LEU 261 H 0.01 0.27 -0.38 -0.55 8.37 7.72 1jk3A1 LEU 261 HA -0.20 0.15 0.96 -0.75 4.35 4.51 1jk3A1 LEU 261 HB2 -0.07 0.07 0.14 -0.04 1.64 1.74 1jk3A1 LEU 261 HB3 -0.63 -0.03 0.05 -0.04 1.64 0.99 1jk3A1 LEU 261 HG -0.05 0.03 -0.08 -0.04 1.64 1.50 1jk3A1 LEU 261 HD13 -0.03 0.02 -0.17 -0.04 0.93 0.71 1jk3A1 LEU 261 HD23 -0.13 0.02 -0.06 -0.04 0.89 0.68 1jk3A1 TYR 262 H 0.10 0.46 0.19 -0.55 8.29 8.50 1jk3A1 TYR 262 HA 0.06 0.10 0.88 -0.75 4.56 4.85 1jk3A1 TYR 262 HB2 0.09 0.05 0.03 -0.04 3.06 3.19 1jk3A1 TYR 262 HB3 0.09 -0.15 0.07 -0.04 2.98 2.95 1jk3A1 TYR 262 HD2 0.08 0.00 0.03 -0.04 7.15 7.23 1jk3A1 TYR 262 HE2 0.10 0.10 0.09 -0.04 6.85 7.10 1jk3A1 GLY 263 H 0.19 0.05 0.08 -0.55 8.43 8.20 1jk3A1 GLY 263 HA2 0.08 -0.01 0.22 -0.51 4.01 3.79 1jk3A1 GLY 263 HA3 0.10 0.14 0.27 -0.51 4.01 4.01