============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 10 0.840 13.051 10.700 -7.021 -99.200 -91.000 TRP 22 1.040 7.257 -1.162 0.325 -99.200 -91.000 TRP6 22 1.020 7.060 -3.426 0.946 -99.200 -91.000 HIS 23 0.900 11.755 -2.301 -6.405 -99.200 -91.000 PHE 27 1.000 1.276 0.014 -3.713 -99.200 -91.000 TYR 49 0.840 -0.928 -9.271 4.590 -99.200 -91.000 TYR 54 0.840 -6.502 -6.901 5.999 -99.200 -91.000 PHE 58 1.000 -11.270 -8.915 7.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o13A12 LYS 119 HA -0.11 -0.16 0.31 -0.75 4.32 3.60 2o13A12 LYS 119 HB2 -0.12 0.01 -0.70 -0.04 1.87 1.01 2o13A12 LYS 119 HB3 -0.07 -0.10 -0.13 -0.04 1.79 1.45 2o13A12 LYS 119 HG2 -0.08 0.00 -0.10 -0.04 1.46 1.25 2o13A12 LYS 119 HG3 -0.14 -0.02 -0.38 -0.04 1.46 0.87 2o13A12 LYS 119 HD2 -0.08 -0.02 -0.38 -0.04 1.69 1.16 2o13A12 LYS 119 HD3 -0.06 -0.02 -0.19 -0.04 1.68 1.37 2o13A12 LYS 119 HE2 -0.05 -0.00 -0.08 -0.04 2.99 2.81 2o13A12 LYS 119 HE3 -0.07 -0.00 -0.12 -0.04 2.99 2.75 2o13A12 CYS 120 H -0.34 0.48 0.19 -0.55 8.50 8.28 2o13A12 CYS 120 HA -0.87 0.18 0.64 -0.75 4.58 3.78 2o13A12 CYS 120 HB2 -0.75 0.02 0.18 -0.04 2.97 2.37 2o13A12 CYS 120 HB3 -0.67 -0.01 0.25 -0.04 2.97 2.50 2o13A12 PRO 121 HA -0.23 0.11 0.32 -0.51 4.44 4.12 2o13A12 PRO 121 HB2 -0.27 0.02 0.02 -0.04 2.28 2.01 2o13A12 PRO 121 HB3 -0.18 0.05 0.10 -0.04 2.02 1.95 2o13A12 PRO 121 HG2 -0.36 0.03 0.09 -0.04 2.03 1.74 2o13A12 PRO 121 HG3 -0.30 0.19 0.10 -0.04 2.03 1.98 2o13A12 PRO 121 HD2 -1.70 0.02 0.22 -0.04 3.68 2.18 2o13A12 PRO 121 HD3 -1.06 0.35 0.42 -0.04 3.65 3.31 2o13A12 ARG 122 H -0.51 -0.01 -0.51 -0.55 8.46 6.88 2o13A12 ARG 122 HA -0.12 0.22 0.70 -0.75 4.34 4.39 2o13A12 ARG 122 HB2 -0.16 -0.08 0.05 -0.04 1.90 1.68 2o13A12 ARG 122 HB3 -0.02 0.05 0.06 -0.04 1.80 1.84 2o13A12 ARG 122 HG2 -0.61 -0.05 -0.01 -0.04 1.67 0.96 2o13A12 ARG 122 HG3 0.10 0.02 0.05 -0.04 1.67 1.80 2o13A12 ARG 122 HD2 0.07 -0.01 0.04 -0.04 3.22 3.27 2o13A12 ARG 122 HD3 -0.06 0.08 -0.01 -0.04 3.22 3.19 2o13A12 CYS 123 H -0.18 0.02 -0.11 -0.55 8.50 7.69 2o13A12 CYS 123 HA -0.01 0.26 0.86 -0.75 4.58 4.94 2o13A12 CYS 123 HB2 0.13 -0.04 0.01 -0.04 2.97 3.03 2o13A12 CYS 123 HB3 0.09 0.04 0.06 -0.04 2.97 3.11 2o13A12 GLY 124 H -0.14 0.17 0.04 -0.55 8.43 7.95 2o13A12 GLY 124 HA2 -0.10 0.04 0.21 -0.51 4.01 3.65 2o13A12 GLY 124 HA3 -0.05 0.08 0.40 -0.51 4.01 3.93 2o13A12 LYS 125 H -0.12 0.23 -0.03 -0.55 8.42 7.96 2o13A12 LYS 125 HA -0.00 0.19 0.91 -0.75 4.32 4.67 2o13A12 LYS 125 HB2 0.09 0.11 -0.23 -0.04 1.87 1.80 2o13A12 LYS 125 HB3 0.22 -0.12 -0.02 -0.04 1.79 1.83 2o13A12 LYS 125 HG2 0.14 -0.05 -0.07 -0.04 1.46 1.44 2o13A12 LYS 125 HG3 0.16 0.14 -0.25 -0.04 1.46 1.47 2o13A12 LYS 125 HD2 0.03 -0.08 0.12 -0.04 1.69 1.72 2o13A12 LYS 125 HD3 0.03 0.03 -0.00 -0.04 1.68 1.70 2o13A12 LYS 125 HE2 0.04 0.07 0.01 -0.04 2.99 3.08 2o13A12 LYS 125 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 2o13A12 SER 126 H -0.01 0.16 0.12 -0.55 8.46 8.18 2o13A12 SER 126 HA -0.05 0.10 0.52 -0.75 4.49 4.31 2o13A12 SER 126 HB2 -0.01 0.04 -0.03 -0.04 3.95 3.91 2o13A12 SER 126 HB3 -0.03 0.05 0.07 -0.04 3.93 3.98 2o13A12 VAL 127 H -0.01 0.31 0.23 -0.55 8.24 8.23 2o13A12 VAL 127 HA 0.09 0.09 0.87 -0.75 4.13 4.43 2o13A12 VAL 127 HB 0.00 0.18 -0.07 -0.04 2.12 2.19 2o13A12 VAL 127 HG13 0.09 0.10 -0.24 -0.04 0.97 0.87 2o13A12 VAL 127 HG23 -0.12 -0.04 -0.28 -0.04 0.95 0.47 2o13A12 TYR 128 H 0.15 0.07 0.09 -0.55 8.29 8.04 2o13A12 TYR 128 HA -0.00 0.34 0.92 -0.75 4.56 5.06 2o13A12 TYR 128 HB2 0.00 0.09 -0.06 -0.04 3.06 3.05 2o13A12 TYR 128 HB3 0.00 -0.05 0.06 -0.04 2.98 2.95 2o13A12 TYR 128 HD2 -0.00 0.09 0.09 -0.04 7.15 7.28 2o13A12 TYR 128 HE2 -0.00 0.05 0.04 -0.04 6.85 6.90 2o13A12 ALA 129 H -1.67 0.18 0.15 -0.55 8.40 6.51 2o13A12 ALA 129 HA -0.29 0.13 0.26 -0.75 4.34 3.68 2o13A12 ALA 129 HB3 -0.54 0.02 0.11 -0.04 1.41 0.97 2o13A12 ALA 130 H -0.14 0.04 -0.16 -0.55 8.40 7.60 2o13A12 ALA 130 HA -0.06 0.09 0.31 -0.75 4.34 3.93 2o13A12 ALA 130 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2o13A12 GLU 131 H -0.01 0.19 -0.27 -0.55 8.60 7.97 2o13A12 GLU 131 HA -0.01 0.21 0.82 -0.75 4.29 4.54 2o13A12 GLU 131 HB2 0.07 0.00 0.04 -0.04 2.09 2.16 2o13A12 GLU 131 HB3 0.07 -0.18 0.19 -0.04 1.99 2.04 2o13A12 GLU 131 HG2 0.02 -0.09 -0.22 -0.04 2.34 2.02 2o13A12 GLU 131 HG3 0.05 0.00 -0.01 -0.04 2.34 2.33 2o13A12 LYS 132 H -0.07 0.29 -0.38 -0.55 8.42 7.71 2o13A12 LYS 132 HA -0.03 0.03 0.24 -0.75 4.32 3.80 2o13A12 LYS 132 HB2 -0.06 -0.03 -0.37 -0.04 1.87 1.37 2o13A12 LYS 132 HB3 -0.11 0.07 0.08 -0.04 1.79 1.80 2o13A12 LYS 132 HG2 -0.07 -0.06 -0.32 -0.04 1.46 0.96 2o13A12 LYS 132 HG3 -0.02 -0.01 -0.19 -0.04 1.46 1.20 2o13A12 LYS 132 HD2 -0.09 -0.05 -0.06 -0.04 1.69 1.46 2o13A12 LYS 132 HD3 -0.04 -0.00 -0.10 -0.04 1.68 1.50 2o13A12 LYS 132 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 2o13A12 LYS 132 HE3 0.02 0.08 -0.06 -0.04 2.99 2.99 2o13A12 VAL 133 H -0.10 0.43 0.22 -0.55 8.24 8.23 2o13A12 VAL 133 HA -0.42 0.16 0.78 -0.75 4.13 3.89 2o13A12 VAL 133 HB -2.57 -0.04 -0.05 -0.04 2.12 -0.59 2o13A12 VAL 133 HG13 -0.52 0.02 -0.16 -0.04 0.97 0.28 2o13A12 VAL 133 HG23 -0.18 0.05 -0.15 -0.04 0.95 0.63 2o13A12 MET 134 H -0.18 0.20 -0.09 -0.55 8.47 7.85 2o13A12 MET 134 HA 0.05 0.36 -0.21 -0.75 4.52 3.97 2o13A12 MET 134 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.15 2o13A12 MET 134 HB3 0.02 -0.04 -0.21 -0.04 2.03 1.75 2o13A12 MET 134 HG2 -0.00 0.08 -0.34 -0.04 2.63 2.32 2o13A12 MET 134 HG3 -0.06 -0.00 -0.17 -0.04 2.56 2.29 2o13A12 MET 134 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 2o13A12 GLY 135 H -0.03 0.63 0.45 -0.55 8.43 8.93 2o13A12 GLY 135 HA2 -0.19 0.03 0.64 -0.51 4.01 3.98 2o13A12 GLY 135 HA3 -0.96 0.05 0.36 -0.51 4.01 2.95 2o13A12 GLY 136 H -0.07 0.25 0.12 -0.55 8.43 8.19 2o13A12 GLY 136 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 2o13A12 GLY 136 HA3 0.05 0.11 0.31 -0.51 4.01 3.97 2o13A12 GLY 137 H 0.05 0.09 -1.02 -0.55 8.43 7.00 2o13A12 GLY 137 HA2 0.04 -0.02 0.17 -0.51 4.01 3.68 2o13A12 GLY 137 HA3 0.06 0.23 0.79 -0.51 4.01 4.58 2o13A12 LYS 138 H 0.22 0.33 -0.35 -0.55 8.42 8.07 2o13A12 LYS 138 HA 0.10 0.21 0.64 -0.75 4.32 4.51 2o13A12 LYS 138 HB2 0.40 -0.03 0.02 -0.04 1.87 2.22 2o13A12 LYS 138 HB3 0.04 0.22 -0.11 -0.04 1.79 1.90 2o13A12 LYS 138 HG2 0.02 0.06 -0.01 -0.04 1.46 1.49 2o13A12 LYS 138 HG3 0.06 -0.01 -0.12 -0.04 1.46 1.36 2o13A12 LYS 138 HD2 0.14 -0.09 -0.26 -0.04 1.69 1.44 2o13A12 LYS 138 HD3 0.29 0.05 -0.03 -0.04 1.68 1.95 2o13A12 LYS 138 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.02 2o13A12 LYS 138 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2o13A12 PRO 139 HA 0.06 -0.06 0.27 -0.51 4.44 4.20 2o13A12 PRO 139 HB2 0.02 -0.01 -0.07 -0.04 2.28 2.18 2o13A12 PRO 139 HB3 0.01 -0.06 -0.06 -0.04 2.02 1.87 2o13A12 PRO 139 HG2 0.02 0.06 0.16 -0.04 2.03 2.22 2o13A12 PRO 139 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 2o13A12 PRO 139 HD2 0.05 0.16 0.21 -0.04 3.68 4.05 2o13A12 PRO 139 HD3 0.05 0.13 0.07 -0.04 3.65 3.85 2o13A12 TRP 140 H 0.32 0.70 0.30 -0.55 7.97 8.74 2o13A12 TRP 140 HA -0.15 0.08 0.66 -0.75 4.62 4.45 2o13A12 TRP 140 HB2 0.03 0.10 0.10 -0.04 3.23 3.41 2o13A12 TRP 140 HB3 0.02 -0.15 0.10 -0.04 3.23 3.15 2o13A12 TRP 140 HD1 -0.03 0.31 -0.13 -0.04 7.22 7.33 2o13A12 TRP 140 HE1 -0.00 0.18 0.10 -0.04 10.20 10.43 2o13A12 TRP 140 HE3 0.04 0.08 0.13 -0.04 7.59 7.80 2o13A12 TRP 140 HZ2 -0.01 0.07 -0.00 -0.04 7.44 7.45 2o13A12 TRP 140 HZ3 -0.01 -0.00 0.11 -0.04 7.13 7.18 2o13A12 TRP 140 HH2 -0.03 0.03 0.07 -0.04 7.19 7.22 2o13A12 HIS 141 H 0.17 0.07 0.11 -0.55 8.41 8.22 2o13A12 HIS 141 HA 0.06 0.24 0.69 -0.75 4.63 4.87 2o13A12 HIS 141 HB2 0.11 0.01 0.04 -0.04 3.26 3.39 2o13A12 HIS 141 HB3 0.07 -0.15 0.06 -0.04 3.20 3.13 2o13A12 HIS 141 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 2o13A12 HIS 141 HE1 -0.01 0.08 -0.16 -0.04 7.75 7.61 2o13A12 LYS 142 H 0.14 0.24 0.20 -0.55 8.42 8.45 2o13A12 LYS 142 HA 0.10 0.17 0.59 -0.75 4.32 4.43 2o13A12 LYS 142 HB2 0.06 -0.05 0.10 -0.04 1.87 1.94 2o13A12 LYS 142 HB3 0.06 0.05 0.07 -0.04 1.79 1.93 2o13A12 LYS 142 HG2 0.03 0.02 0.17 -0.04 1.46 1.64 2o13A12 LYS 142 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 2o13A12 LYS 142 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 2o13A12 LYS 142 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2o13A12 LYS 142 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.83 2o13A12 LYS 142 HE3 -0.05 -0.07 -0.12 -0.04 2.99 2.70 2o13A12 THR 143 H 0.13 0.06 -0.21 -0.55 8.28 7.72 2o13A12 THR 143 HA 0.09 0.18 0.49 -0.75 4.39 4.39 2o13A12 THR 143 HB 0.05 0.07 0.08 -0.04 4.32 4.48 2o13A12 THR 143 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 2o13A12 CYS 144 H 0.26 0.27 -0.84 -0.55 8.50 7.64 2o13A12 CYS 144 HA 0.23 0.23 0.74 -0.75 4.58 5.03 2o13A12 CYS 144 HB2 0.39 -0.21 0.11 -0.04 2.97 3.22 2o13A12 CYS 144 HB3 0.46 0.03 0.18 -0.04 2.97 3.59 2o13A12 PHE 145 H 0.30 0.16 -0.23 -0.55 8.34 8.02 2o13A12 PHE 145 HA -0.08 0.11 0.71 -0.75 4.62 4.60 2o13A12 PHE 145 HB2 0.05 0.10 0.14 -0.04 3.15 3.39 2o13A12 PHE 145 HB3 0.00 0.02 0.25 -0.04 3.06 3.29 2o13A12 PHE 145 HD2 -0.12 0.12 -0.01 -0.04 7.28 7.23 2o13A12 PHE 145 HE2 -0.15 0.01 -0.27 -0.04 7.38 6.93 2o13A12 PHE 145 HZ -0.10 0.03 -0.15 -0.04 7.32 7.07 2o13A12 ARG 146 H 0.04 0.69 -0.68 -0.55 8.46 7.95 2o13A12 ARG 146 HA -0.09 0.14 0.72 -0.75 4.34 4.35 2o13A12 ARG 146 HB2 0.06 0.02 -0.41 -0.04 1.90 1.53 2o13A12 ARG 146 HB3 0.02 0.05 -0.44 -0.04 1.80 1.38 2o13A12 ARG 146 HG2 0.05 -0.07 -0.67 -0.04 1.67 0.94 2o13A12 ARG 146 HG3 0.11 -0.15 -0.86 -0.04 1.67 0.73 2o13A12 ARG 146 HD2 0.04 -0.03 -0.60 -0.04 3.22 2.58 2o13A12 ARG 146 HD3 0.07 -0.02 -0.26 -0.04 3.22 2.97 2o13A12 CYS 147 H -0.05 0.35 0.16 -0.55 8.50 8.41 2o13A12 CYS 147 HA -0.14 0.47 1.08 -0.75 4.58 5.24 2o13A12 CYS 147 HB2 -0.01 0.32 0.46 -0.04 2.97 3.71 2o13A12 CYS 147 HB3 -0.00 -0.12 0.17 -0.04 2.97 2.98 2o13A12 ALA 148 H -0.04 0.32 0.21 -0.55 8.40 8.35 2o13A12 ALA 148 HA 0.05 0.14 0.40 -0.75 4.34 4.18 2o13A12 ALA 148 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 2o13A12 ILE 149 H 0.11 -0.03 -0.34 -0.55 8.25 7.43 2o13A12 ILE 149 HA 0.08 0.17 0.42 -0.75 4.18 4.10 2o13A12 ILE 149 HB 0.13 -0.15 0.06 -0.04 1.89 1.89 2o13A12 ILE 149 HG12 0.17 0.09 0.00 -0.04 1.49 1.71 2o13A12 ILE 149 HG13 0.34 -0.10 0.04 -0.04 1.21 1.46 2o13A12 ILE 149 HG23 0.06 0.03 -0.08 -0.04 0.93 0.90 2o13A12 ILE 149 HD13 0.09 0.01 -0.05 -0.04 0.88 0.89 2o13A12 CYS 150 H 0.06 -0.06 -0.14 -0.55 8.50 7.81 2o13A12 CYS 150 HA 0.04 0.29 0.86 -0.75 4.58 5.01 2o13A12 CYS 150 HB2 0.03 0.07 0.01 -0.04 2.97 3.03 2o13A12 CYS 150 HB3 0.04 -0.03 -0.05 -0.04 2.97 2.89 2o13A12 GLY 151 H 0.04 0.07 0.05 -0.55 8.43 8.05 2o13A12 GLY 151 HA2 0.04 0.05 0.27 -0.51 4.01 3.86 2o13A12 GLY 151 HA3 0.04 0.15 0.66 -0.51 4.01 4.35 2o13A12 LYS 152 H 0.02 0.07 0.11 -0.55 8.42 8.07 2o13A12 LYS 152 HA 0.02 0.29 0.99 -0.75 4.32 4.87 2o13A12 LYS 152 HB2 0.01 0.05 0.03 -0.04 1.87 1.93 2o13A12 LYS 152 HB3 0.02 -0.00 -0.19 -0.04 1.79 1.58 2o13A12 LYS 152 HG2 0.01 -0.08 -0.03 -0.04 1.46 1.32 2o13A12 LYS 152 HG3 -0.00 -0.09 -0.22 -0.04 1.46 1.11 2o13A12 LYS 152 HD2 -0.00 0.19 -0.09 -0.04 1.69 1.74 2o13A12 LYS 152 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2o13A12 LYS 152 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2o13A12 LYS 152 HE3 0.00 -0.12 -0.00 -0.04 2.99 2.83 2o13A12 SER 153 H 0.02 0.13 0.11 -0.55 8.46 8.17 2o13A12 SER 153 HA 0.01 0.12 0.14 -0.75 4.49 4.01 2o13A12 SER 153 HB2 0.05 0.13 -0.04 -0.04 3.95 4.05 2o13A12 SER 153 HB3 0.05 0.06 -0.00 -0.04 3.93 4.00 2o13A12 LEU 154 H -0.09 0.86 0.34 -0.55 8.37 8.94 2o13A12 LEU 154 HA -0.12 0.04 0.84 -0.75 4.35 4.36 2o13A12 LEU 154 HB2 -0.80 0.14 -0.08 -0.04 1.64 0.86 2o13A12 LEU 154 HB3 -0.38 -0.18 -0.28 -0.04 1.64 0.75 2o13A12 LEU 154 HG -0.25 0.04 -0.21 -0.04 1.64 1.18 2o13A12 LEU 154 HD13 -0.47 -0.03 -0.38 -0.04 0.93 0.00 2o13A12 LEU 154 HD23 -0.14 0.06 -0.22 -0.04 0.89 0.55 2o13A12 GLU 155 H -0.06 0.02 0.10 -0.55 8.60 8.11 2o13A12 GLU 155 HA 0.05 0.22 0.51 -0.75 4.29 4.31 2o13A12 GLU 155 HB2 0.01 0.11 0.08 -0.04 2.09 2.25 2o13A12 GLU 155 HB3 -0.01 -0.08 0.19 -0.04 1.99 2.04 2o13A12 GLU 155 HG2 0.02 0.11 -0.23 -0.04 2.34 2.21 2o13A12 GLU 155 HG3 0.01 0.08 0.01 -0.04 2.34 2.39 2o13A12 SER 156 H -0.03 -0.23 0.01 -0.55 8.46 7.66 2o13A12 SER 156 HA 0.20 0.15 0.31 -0.75 4.49 4.39 2o13A12 SER 156 HB2 0.09 0.36 0.21 -0.04 3.95 4.57 2o13A12 SER 156 HB3 0.03 -0.15 -0.05 -0.04 3.93 3.72 2o13A12 THR 157 H -0.01 0.15 0.15 -0.55 8.28 8.02 2o13A12 THR 157 HA -0.04 0.27 0.67 -0.75 4.39 4.54 2o13A12 THR 157 HB -0.03 -0.01 0.01 -0.04 4.32 4.26 2o13A12 THR 157 HG23 -0.03 0.03 0.08 -0.04 1.22 1.26 2o13A12 ASN 158 H -0.06 -0.18 -0.00 -0.55 8.53 7.74 2o13A12 ASN 158 HA -0.07 0.20 0.56 -0.75 4.76 4.69 2o13A12 ASN 158 HB2 -0.08 -0.28 0.18 -0.04 2.88 2.66 2o13A12 ASN 158 HB3 -0.08 -0.01 0.19 -0.04 2.79 2.85 2o13A12 ASN 158 HD21 -0.03 -0.15 0.09 -0.04 7.03 6.91 2o13A12 ASN 158 HD22 -0.02 0.11 0.04 -0.04 7.74 7.82 2o13A12 VAL 159 H -0.14 0.10 -0.91 -0.55 8.24 6.74 2o13A12 VAL 159 HA -0.30 0.06 0.51 -0.75 4.13 3.64 2o13A12 VAL 159 HB -0.16 0.18 0.07 -0.04 2.12 2.16 2o13A12 VAL 159 HG13 -0.31 -0.02 -0.22 -0.04 0.97 0.38 2o13A12 VAL 159 HG23 -0.60 -0.07 -0.19 -0.04 0.95 0.05 2o13A12 THR 160 H -0.22 0.43 0.21 -0.55 8.28 8.15 2o13A12 THR 160 HA -0.27 0.17 0.87 -0.75 4.39 4.42 2o13A12 THR 160 HB -0.73 -0.06 0.02 -0.04 4.32 3.51 2o13A12 THR 160 HG23 -0.58 0.02 -0.04 -0.04 1.22 0.59 2o13A12 ASP 161 H -0.19 0.19 0.07 -0.55 8.40 7.92 2o13A12 ASP 161 HA -0.13 0.25 0.84 -0.75 4.63 4.84 2o13A12 ASP 161 HB2 -0.10 0.02 -0.12 -0.04 2.71 2.47 2o13A12 ASP 161 HB3 -0.14 -0.05 -0.04 -0.04 2.70 2.43 2o13A12 LYS 162 H 0.06 0.70 0.22 -0.55 8.42 8.85 2o13A12 LYS 162 HA 0.13 0.16 0.80 -0.75 4.32 4.66 2o13A12 LYS 162 HB2 0.49 0.04 -0.18 -0.04 1.87 2.18 2o13A12 LYS 162 HB3 0.56 -0.04 0.15 -0.04 1.79 2.42 2o13A12 LYS 162 HG2 0.22 0.03 0.02 -0.04 1.46 1.69 2o13A12 LYS 162 HG3 0.22 0.03 -0.06 -0.04 1.46 1.61 2o13A12 LYS 162 HD2 0.21 -0.05 -0.06 -0.04 1.69 1.75 2o13A12 LYS 162 HD3 0.14 -0.01 -0.34 -0.04 1.68 1.43 2o13A12 LYS 162 HE2 0.05 0.05 -0.05 -0.04 2.99 3.00 2o13A12 LYS 162 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 2o13A12 ASP 163 H 0.07 0.22 -0.01 -0.55 8.40 8.13 2o13A12 ASP 163 HA 0.06 0.06 0.39 -0.75 4.63 4.38 2o13A12 ASP 163 HB2 0.08 0.01 -0.09 -0.04 2.71 2.67 2o13A12 ASP 163 HB3 0.10 0.11 0.17 -0.04 2.70 3.04 2o13A12 GLY 164 H 0.08 0.47 0.38 -0.55 8.43 8.82 2o13A12 GLY 164 HA2 0.06 0.14 0.58 -0.51 4.01 4.28 2o13A12 GLY 164 HA3 0.08 0.03 0.33 -0.51 4.01 3.94 2o13A12 GLU 165 H 0.01 0.24 -0.00 -0.55 8.60 8.31 2o13A12 GLU 165 HA -0.11 0.18 0.88 -0.75 4.29 4.48 2o13A12 GLU 165 HB2 0.00 0.02 -0.07 -0.04 2.09 2.01 2o13A12 GLU 165 HB3 -0.21 0.01 0.07 -0.04 1.99 1.82 2o13A12 GLU 165 HG2 -0.28 -0.02 0.01 -0.04 2.34 2.01 2o13A12 GLU 165 HG3 -0.72 0.09 0.05 -0.04 2.34 1.71 2o13A12 LEU 166 H -0.42 0.21 0.17 -0.55 8.37 7.78 2o13A12 LEU 166 HA -0.34 0.16 0.81 -0.75 4.35 4.22 2o13A12 LEU 166 HB2 -0.49 0.16 0.07 -0.04 1.64 1.34 2o13A12 LEU 166 HB3 -0.43 -0.03 -0.17 -0.04 1.64 0.96 2o13A12 LEU 166 HG -0.63 0.03 -0.07 -0.04 1.64 0.93 2o13A12 LEU 166 HD13 -0.33 -0.02 -0.19 -0.04 0.93 0.34 2o13A12 LEU 166 HD23 -1.13 -0.02 -0.11 -0.04 0.89 -0.41 2o13A12 TYR 167 H -0.16 0.62 0.25 -0.55 8.29 8.45 2o13A12 TYR 167 HA -0.03 -0.02 0.89 -0.75 4.56 4.64 2o13A12 TYR 167 HB2 0.06 0.16 0.05 -0.04 3.06 3.30 2o13A12 TYR 167 HB3 0.13 -0.08 0.03 -0.04 2.98 3.02 2o13A12 TYR 167 HD2 0.09 -0.03 -0.06 -0.04 7.15 7.11 2o13A12 TYR 167 HE2 0.07 0.02 -0.01 -0.04 6.85 6.89 2o13A12 CYS 168 H 0.11 0.02 0.17 -0.55 8.50 8.26 2o13A12 CYS 168 HA -0.05 0.32 0.68 -0.75 4.58 4.79 2o13A12 CYS 168 HB2 0.04 -0.25 0.06 -0.04 2.97 2.79 2o13A12 CYS 168 HB3 -0.00 0.07 0.15 -0.04 2.97 3.14 2o13A12 LYS 169 H -0.01 0.22 0.22 -0.55 8.42 8.29 2o13A12 LYS 169 HA 0.06 0.16 0.40 -0.75 4.32 4.18 2o13A12 LYS 169 HB2 0.01 -0.08 0.19 -0.04 1.87 1.94 2o13A12 LYS 169 HB3 0.02 0.07 -0.00 -0.04 1.79 1.84 2o13A12 LYS 169 HG2 -0.03 0.08 0.05 -0.04 1.46 1.52 2o13A12 LYS 169 HG3 -0.04 -0.01 0.14 -0.04 1.46 1.52 2o13A12 LYS 169 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.63 2o13A12 LYS 169 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2o13A12 LYS 169 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2o13A12 LYS 169 HE3 -0.04 0.06 -0.01 -0.04 2.99 2.96 2o13A12 VAL 170 H 0.04 0.07 -0.10 -0.55 8.24 7.70 2o13A12 VAL 170 HA 0.05 0.14 0.30 -0.75 4.13 3.86 2o13A12 VAL 170 HB 0.03 -0.08 0.05 -0.04 2.12 2.09 2o13A12 VAL 170 HG13 0.02 0.03 -0.09 -0.04 0.97 0.90 2o13A12 VAL 170 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2o13A12 CYS 171 H 0.07 -0.03 -0.25 -0.55 8.50 7.74 2o13A12 CYS 171 HA 0.04 0.15 0.39 -0.75 4.58 4.41 2o13A12 CYS 171 HB2 0.15 -0.06 0.12 -0.04 2.97 3.14 2o13A12 CYS 171 HB3 0.10 0.06 0.05 -0.04 2.97 3.14 2o13A12 TYR 172 H 0.19 0.70 -0.13 -0.55 8.29 8.50 2o13A12 TYR 172 HA -0.13 0.03 0.36 -0.75 4.56 4.06 2o13A12 TYR 172 HB2 0.08 -0.06 -0.07 -0.04 3.06 2.97 2o13A12 TYR 172 HB3 0.01 0.08 -0.01 -0.04 2.98 3.03 2o13A12 TYR 172 HD2 -0.14 -0.00 -0.14 -0.04 7.15 6.83 2o13A12 TYR 172 HE2 -0.18 0.01 -0.11 -0.04 6.85 6.52 2o13A12 ALA 173 H 0.16 0.42 -0.40 -0.55 8.40 8.03 2o13A12 ALA 173 HA 0.62 0.02 0.36 -0.75 4.34 4.58 2o13A12 ALA 173 HB3 0.14 0.06 0.09 -0.04 1.41 1.66 2o13A12 LYS 174 H -0.02 0.31 -0.45 -0.55 8.42 7.71 2o13A12 LYS 174 HA -0.15 0.11 0.61 -0.75 4.32 4.14 2o13A12 LYS 174 HB2 -0.06 0.12 0.07 -0.04 1.87 1.96 2o13A12 LYS 174 HB3 -0.08 -0.03 0.10 -0.04 1.79 1.74 2o13A12 LYS 174 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.35 2o13A12 LYS 174 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.44 2o13A12 LYS 174 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2o13A12 LYS 174 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2o13A12 LYS 174 HE2 0.01 0.11 -0.04 -0.04 2.99 3.02 2o13A12 LYS 174 HE3 -0.01 0.08 0.08 -0.04 2.99 3.10 2o13A12 ASN 175 H -0.19 0.29 -0.51 -0.55 8.53 7.57 2o13A12 ASN 175 HA -0.22 0.11 0.56 -0.75 4.76 4.46 2o13A12 ASN 175 HB2 -0.33 0.00 0.02 -0.04 2.88 2.53 2o13A12 ASN 175 HB3 -0.51 0.07 0.15 -0.04 2.79 2.46 2o13A12 ASN 175 HD21 -0.27 0.00 -0.02 -0.04 7.03 6.70 2o13A12 ASN 175 HD22 -0.23 -0.02 -0.01 -0.04 7.74 7.43 2o13A12 PHE 176 H -0.31 0.38 -0.08 -0.55 8.34 7.78 2o13A12 PHE 176 HA -0.33 0.09 0.07 -0.75 4.62 3.71 2o13A12 PHE 176 HB2 -0.23 -0.03 0.02 -0.04 3.15 2.87 2o13A12 PHE 176 HB3 -1.31 -0.00 -0.00 -0.04 3.06 1.71 2o13A12 PHE 176 HD2 -0.28 0.18 0.03 -0.04 7.28 7.17 2o13A12 PHE 176 HE2 -0.05 -0.07 0.07 -0.04 7.38 7.29 2o13A12 PHE 176 HZ -0.03 -0.04 0.02 -0.04 7.32 7.23