============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 30 1.040 -3.434 2.294 -3.209 -99.200 -91.000 TRP6 30 1.020 -2.270 4.244 -3.803 -99.200 -91.000 PHE 47 1.000 22.419 8.707 -5.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vdjA16 LYS 131 HA -0.00 -0.04 0.19 -0.75 4.32 3.72 1vdjA16 LYS 131 HB2 -0.00 0.08 0.08 -0.04 1.87 1.98 1vdjA16 LYS 131 HB3 -0.00 -0.05 0.17 -0.04 1.79 1.86 1vdjA16 LYS 131 HG2 -0.00 -0.07 -0.01 -0.04 1.46 1.34 1vdjA16 LYS 131 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1vdjA16 LYS 131 HD2 -0.00 0.04 0.02 -0.04 1.69 1.70 1vdjA16 LYS 131 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1vdjA16 LYS 131 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1vdjA16 LYS 131 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1vdjA16 VAL 132 H -0.00 0.21 0.12 -0.55 8.24 8.02 1vdjA16 VAL 132 HA -0.01 0.11 0.47 -0.75 4.13 3.95 1vdjA16 VAL 132 HB -0.01 -0.04 0.18 -0.04 2.12 2.21 1vdjA16 VAL 132 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.84 1vdjA16 VAL 132 HG23 -0.01 0.04 0.06 -0.04 0.95 1.00 1vdjA16 ASN 133 H -0.01 0.16 -0.00 -0.55 8.53 8.13 1vdjA16 ASN 133 HA -0.01 0.07 0.30 -0.75 4.76 4.36 1vdjA16 ASN 133 HB2 -0.01 0.06 -0.06 -0.04 2.88 2.84 1vdjA16 ASN 133 HB3 -0.01 0.05 0.10 -0.04 2.79 2.89 1vdjA16 ASN 133 HD21 -0.00 0.05 0.02 -0.04 7.03 7.05 1vdjA16 ASN 133 HD22 -0.00 0.05 0.05 -0.04 7.74 7.79 1vdjA16 MET 134 H -0.01 0.10 -1.10 -0.55 8.47 6.92 1vdjA16 MET 134 HA -0.01 0.07 0.60 -0.75 4.52 4.43 1vdjA16 MET 134 HB2 -0.00 0.10 0.09 -0.04 2.15 2.30 1vdjA16 MET 134 HB3 -0.01 0.03 -0.02 -0.04 2.03 2.00 1vdjA16 MET 134 HG2 -0.00 -0.02 -0.00 -0.04 2.63 2.56 1vdjA16 MET 134 HG3 -0.00 -0.01 -0.02 -0.04 2.56 2.49 1vdjA16 MET 134 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 1vdjA16 ASP 135 H -0.01 0.49 0.27 -0.55 8.40 8.60 1vdjA16 ASP 135 HA -0.01 0.01 0.36 -0.75 4.63 4.23 1vdjA16 ASP 135 HB2 -0.01 -0.00 0.23 -0.04 2.71 2.89 1vdjA16 ASP 135 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.62 1vdjA16 LEU 136 H -0.01 0.59 -0.48 -0.55 8.37 7.93 1vdjA16 LEU 136 HA -0.02 0.09 0.52 -0.75 4.35 4.19 1vdjA16 LEU 136 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.50 1vdjA16 LEU 136 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.58 1vdjA16 LEU 136 HG -0.02 0.04 -0.31 -0.04 1.64 1.32 1vdjA16 LEU 136 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 1vdjA16 LEU 136 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1vdjA16 ARG 137 H -0.01 0.49 0.03 -0.55 8.46 8.41 1vdjA16 ARG 137 HA -0.02 -0.05 0.35 -0.75 4.34 3.87 1vdjA16 ARG 137 HB2 -0.01 0.10 0.35 -0.04 1.90 2.30 1vdjA16 ARG 137 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 1vdjA16 ARG 137 HG2 -0.01 -0.06 0.10 -0.04 1.67 1.66 1vdjA16 ARG 137 HG3 -0.01 0.06 0.17 -0.04 1.67 1.85 1vdjA16 ARG 137 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 1vdjA16 ARG 137 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.18 1vdjA16 ALA 138 H -0.02 0.67 -0.22 -0.55 8.40 8.28 1vdjA16 ALA 138 HA -0.03 0.23 0.44 -0.75 4.34 4.23 1vdjA16 ALA 138 HB3 -0.02 -0.04 0.02 -0.04 1.41 1.33 1vdjA16 ASN 139 H -0.03 0.36 -0.20 -0.55 8.53 8.11 1vdjA16 ASN 139 HA -0.04 -0.10 0.29 -0.75 4.76 4.15 1vdjA16 ASN 139 HB2 -0.03 0.07 0.41 -0.04 2.88 3.29 1vdjA16 ASN 139 HB3 -0.04 -0.11 -0.04 -0.04 2.79 2.57 1vdjA16 ASN 139 HD21 -0.02 -0.09 -0.04 -0.04 7.03 6.84 1vdjA16 ASN 139 HD22 -0.02 -0.10 -0.02 -0.04 7.74 7.55 1vdjA16 LEU 140 H -0.04 0.41 -0.70 -0.55 8.37 7.49 1vdjA16 LEU 140 HA -0.08 0.06 0.72 -0.75 4.35 4.30 1vdjA16 LEU 140 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1vdjA16 LEU 140 HB3 -0.04 -0.02 0.13 -0.04 1.64 1.67 1vdjA16 LEU 140 HG -0.06 0.00 -0.04 -0.04 1.64 1.50 1vdjA16 LEU 140 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.82 1vdjA16 LEU 140 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1vdjA16 LYS 141 H -0.05 0.44 0.21 -0.55 8.42 8.47 1vdjA16 LYS 141 HA -0.07 -0.13 0.44 -0.75 4.32 3.81 1vdjA16 LYS 141 HB2 -0.03 -0.08 0.13 -0.04 1.87 1.86 1vdjA16 LYS 141 HB3 -0.03 0.25 0.22 -0.04 1.79 2.19 1vdjA16 LYS 141 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1vdjA16 LYS 141 HG3 -0.02 -0.01 -0.23 -0.04 1.46 1.16 1vdjA16 LYS 141 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 1vdjA16 LYS 141 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1vdjA16 LYS 141 HE2 0.00 -0.04 -0.23 -0.04 2.99 2.68 1vdjA16 LYS 141 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.83 1vdjA16 GLN 142 H -0.16 0.04 0.35 -0.55 8.47 8.15 1vdjA16 GLN 142 HA -0.07 -0.13 0.31 -0.75 4.36 3.72 1vdjA16 GLN 142 HB2 -0.09 -0.28 0.17 -0.04 2.15 1.91 1vdjA16 GLN 142 HB3 -0.07 0.35 -0.03 -0.04 2.02 2.22 1vdjA16 GLN 142 HG2 -0.11 0.43 -0.47 -0.04 2.40 2.21 1vdjA16 GLN 142 HG3 -0.23 0.06 -0.23 -0.04 2.39 1.95 1vdjA16 GLN 142 HE21 -0.31 -0.05 0.29 -0.04 6.97 6.86 1vdjA16 GLN 142 HE22 -0.13 -0.09 0.07 -0.04 7.69 7.51 1vdjA16 VAL 143 H -0.24 0.00 0.10 -0.55 8.24 7.55 1vdjA16 VAL 143 HA -1.29 0.01 0.49 -0.75 4.13 2.58 1vdjA16 VAL 143 HB -2.03 0.08 0.53 -0.04 2.12 0.66 1vdjA16 VAL 143 HG13 -0.48 0.04 -0.20 -0.04 0.97 0.29 1vdjA16 VAL 143 HG23 -1.60 -0.02 0.02 -0.04 0.95 -0.68 1vdjA16 LYS 144 H 0.22 0.68 0.39 -0.55 8.42 9.15 1vdjA16 LYS 144 HA 0.04 0.21 0.77 -0.75 4.32 4.59 1vdjA16 LYS 144 HB2 0.04 -0.00 0.16 -0.04 1.87 2.02 1vdjA16 LYS 144 HB3 -0.03 0.14 0.05 -0.04 1.79 1.90 1vdjA16 LYS 144 HG2 0.06 0.04 0.11 -0.04 1.46 1.62 1vdjA16 LYS 144 HG3 0.04 0.01 -0.04 -0.04 1.46 1.43 1vdjA16 LYS 144 HD2 -0.09 0.02 -0.14 -0.04 1.69 1.44 1vdjA16 LYS 144 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.55 1vdjA16 LYS 144 HE2 -0.02 0.06 -0.02 -0.04 2.99 2.97 1vdjA16 LYS 144 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 1vdjA16 LYS 145 H 0.11 0.43 0.29 -0.55 8.42 8.68 1vdjA16 LYS 145 HA 0.11 -0.10 0.49 -0.75 4.32 4.06 1vdjA16 LYS 145 HB2 0.08 0.01 0.33 -0.04 1.87 2.24 1vdjA16 LYS 145 HB3 0.17 0.11 0.33 -0.04 1.79 2.37 1vdjA16 LYS 145 HG2 0.15 0.01 -0.12 -0.04 1.46 1.46 1vdjA16 LYS 145 HG3 0.36 -0.03 -0.48 -0.04 1.46 1.27 1vdjA16 LYS 145 HD2 0.11 0.00 -0.04 -0.04 1.69 1.72 1vdjA16 LYS 145 HD3 0.08 -0.02 -0.51 -0.04 1.68 1.19 1vdjA16 LYS 145 HE2 0.07 -0.02 -0.12 -0.04 2.99 2.88 1vdjA16 LYS 145 HE3 0.14 0.01 -0.09 -0.04 2.99 3.01 1vdjA16 GLU 146 H 0.05 0.51 0.29 -0.55 8.60 8.90 1vdjA16 GLU 146 HA 0.04 0.20 1.00 -0.75 4.29 4.77 1vdjA16 GLU 146 HB2 0.03 -0.05 0.00 -0.04 2.09 2.03 1vdjA16 GLU 146 HB3 0.02 0.11 0.11 -0.04 1.99 2.19 1vdjA16 GLU 146 HG2 0.03 0.06 -0.07 -0.04 2.34 2.32 1vdjA16 GLU 146 HG3 0.03 -0.03 -0.06 -0.04 2.34 2.23 1vdjA16 ASP 147 H 0.04 0.04 0.17 -0.55 8.40 8.10 1vdjA16 ASP 147 HA 0.02 -0.11 0.38 -0.75 4.63 4.17 1vdjA16 ASP 147 HB2 0.02 0.31 0.17 -0.04 2.71 3.17 1vdjA16 ASP 147 HB3 0.02 -0.14 0.12 -0.04 2.70 2.66 1vdjA16 THR 148 H 0.01 -0.09 0.23 -0.55 8.28 7.87 1vdjA16 THR 148 HA 0.01 -0.02 0.40 -0.75 4.39 4.02 1vdjA16 THR 148 HB 0.01 0.20 0.37 -0.04 4.32 4.86 1vdjA16 THR 148 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 1vdjA16 GLU 149 H -0.00 -0.14 0.11 -0.55 8.60 8.02 1vdjA16 GLU 149 HA -0.01 0.05 0.24 -0.75 4.29 3.82 1vdjA16 GLU 149 HB2 -0.00 0.08 -0.38 -0.04 2.09 1.75 1vdjA16 GLU 149 HB3 -0.00 0.05 0.28 -0.04 1.99 2.28 1vdjA16 GLU 149 HG2 -0.01 -0.08 0.08 -0.04 2.34 2.29 1vdjA16 GLU 149 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.29 1vdjA16 LYS 150 H -0.00 -0.04 -0.32 -0.55 8.42 7.50 1vdjA16 LYS 150 HA 0.01 0.09 0.40 -0.75 4.32 4.07 1vdjA16 LYS 150 HB2 0.02 -0.06 -0.08 -0.04 1.87 1.70 1vdjA16 LYS 150 HB3 0.01 0.27 -0.05 -0.04 1.79 1.98 1vdjA16 LYS 150 HG2 0.01 -0.28 -0.96 -0.04 1.46 0.19 1vdjA16 LYS 150 HG3 0.02 -0.24 -0.19 -0.04 1.46 1.01 1vdjA16 LYS 150 HD2 0.01 -0.00 -0.15 -0.04 1.69 1.51 1vdjA16 LYS 150 HD3 0.01 0.15 -0.08 -0.04 1.68 1.71 1vdjA16 LYS 150 HE2 0.02 -0.17 -0.08 -0.04 2.99 2.72 1vdjA16 LYS 150 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 1vdjA16 GLU 151 H 0.02 0.35 0.06 -0.55 8.60 8.47 1vdjA16 GLU 151 HA 0.08 -0.06 0.90 -0.75 4.29 4.45 1vdjA16 GLU 151 HB2 -0.02 0.10 -0.12 -0.04 2.09 2.01 1vdjA16 GLU 151 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1vdjA16 GLU 151 HG2 -0.12 0.10 -0.27 -0.04 2.34 2.01 1vdjA16 GLU 151 HG3 -0.04 -0.14 -0.34 -0.04 2.34 1.78 1vdjA16 LYS 152 H 0.16 0.22 -0.03 -0.55 8.42 8.22 1vdjA16 LYS 152 HA 0.10 0.12 0.69 -0.75 4.32 4.49 1vdjA16 LYS 152 HB2 0.09 -0.04 -0.05 -0.04 1.87 1.83 1vdjA16 LYS 152 HB3 0.11 -0.08 0.03 -0.04 1.79 1.80 1vdjA16 LYS 152 HG2 0.05 0.01 -0.07 -0.04 1.46 1.41 1vdjA16 LYS 152 HG3 0.07 0.03 -0.08 -0.04 1.46 1.44 1vdjA16 LYS 152 HD2 0.06 -0.09 -0.21 -0.04 1.69 1.41 1vdjA16 LYS 152 HD3 0.04 0.02 -0.08 -0.04 1.68 1.62 1vdjA16 LYS 152 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1vdjA16 LYS 152 HE3 0.06 0.02 0.05 -0.04 2.99 3.07 1vdjA16 ASP 153 H 0.13 0.30 0.20 -0.55 8.40 8.49 1vdjA16 ASP 153 HA 0.69 0.14 0.98 -0.75 4.63 5.68 1vdjA16 ASP 153 HB2 0.13 -0.07 0.03 -0.04 2.71 2.76 1vdjA16 ASP 153 HB3 0.02 0.03 -0.10 -0.04 2.70 2.61 1vdjA16 LEU 154 H 0.33 0.12 0.05 -0.55 8.37 8.33 1vdjA16 LEU 154 HA 0.09 0.28 0.86 -0.75 4.35 4.83 1vdjA16 LEU 154 HB2 0.04 0.00 0.14 -0.04 1.64 1.79 1vdjA16 LEU 154 HB3 0.06 0.03 -0.10 -0.04 1.64 1.59 1vdjA16 LEU 154 HG -0.02 0.21 0.14 -0.04 1.64 1.94 1vdjA16 LEU 154 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1vdjA16 LEU 154 HD23 0.02 0.04 -0.00 -0.04 0.89 0.91 1vdjA16 ARG 155 H 0.05 0.19 0.11 -0.55 8.46 8.25 1vdjA16 ARG 155 HA 0.05 0.06 0.27 -0.75 4.34 3.97 1vdjA16 ARG 155 HB2 0.03 0.02 0.13 -0.04 1.90 2.03 1vdjA16 ARG 155 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 1vdjA16 ARG 155 HG2 0.02 0.01 -0.05 -0.04 1.67 1.62 1vdjA16 ARG 155 HG3 0.04 0.05 -0.25 -0.04 1.67 1.47 1vdjA16 ARG 155 HD2 0.03 -0.01 0.06 -0.04 3.22 3.26 1vdjA16 ARG 155 HD3 0.02 -0.00 0.03 -0.04 3.22 3.23 1vdjA16 ASP 156 H 0.08 -0.02 -0.57 -0.55 8.40 7.34 1vdjA16 ASP 156 HA 0.09 0.01 0.28 -0.75 4.63 4.26 1vdjA16 ASP 156 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 1vdjA16 ASP 156 HB3 0.23 -0.16 0.16 -0.04 2.70 2.89 1vdjA16 VAL 157 H 0.49 0.10 -0.01 -0.55 8.24 8.26 1vdjA16 VAL 157 HA 0.02 -0.11 0.29 -0.75 4.13 3.58 1vdjA16 VAL 157 HB 0.06 0.01 -0.09 -0.04 2.12 2.06 1vdjA16 VAL 157 HG13 0.07 0.13 -0.40 -0.04 0.97 0.72 1vdjA16 VAL 157 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.87 1vdjA16 GLY 158 H 0.04 0.16 0.22 -0.55 8.43 8.30 1vdjA16 GLY 158 HA2 0.01 0.03 0.43 -0.51 4.01 3.97 1vdjA16 GLY 158 HA3 0.05 0.07 0.48 -0.51 4.01 4.09 1vdjA16 ASP 159 H 0.07 0.12 0.27 -0.55 8.40 8.32 1vdjA16 ASP 159 HA 0.00 0.11 0.64 -0.75 4.63 4.63 1vdjA16 ASP 159 HB2 0.06 0.01 0.19 -0.04 2.71 2.93 1vdjA16 ASP 159 HB3 0.09 0.02 0.08 -0.04 2.70 2.85 1vdjA16 TRP 160 H 0.25 0.11 0.14 -0.55 7.97 7.91 1vdjA16 TRP 160 HA -0.00 0.02 0.35 -0.75 4.62 4.24 1vdjA16 TRP 160 HB2 0.00 0.04 0.15 -0.04 3.23 3.38 1vdjA16 TRP 160 HB3 -0.00 0.04 0.13 -0.04 3.23 3.36 1vdjA16 TRP 160 HD1 -0.00 -0.14 0.07 -0.04 7.22 7.11 1vdjA16 TRP 160 HE1 0.00 -0.20 0.12 -0.04 10.20 10.07 1vdjA16 TRP 160 HE3 0.00 0.01 0.07 -0.04 7.59 7.63 1vdjA16 TRP 160 HZ2 0.00 0.35 0.07 -0.04 7.44 7.82 1vdjA16 TRP 160 HZ3 0.00 0.02 -0.06 -0.04 7.13 7.04 1vdjA16 TRP 160 HH2 0.00 0.00 -0.26 -0.04 7.19 6.89 1vdjA16 ARG 161 H -0.25 0.65 -0.50 -0.55 8.46 7.81 1vdjA16 ARG 161 HA -1.20 -0.03 0.34 -0.75 4.34 2.70 1vdjA16 ARG 161 HB2 -0.21 -0.18 -0.24 -0.04 1.90 1.23 1vdjA16 ARG 161 HB3 -0.23 0.10 -0.13 -0.04 1.80 1.50 1vdjA16 ARG 161 HG2 -0.54 -0.04 -0.02 -0.04 1.67 1.04 1vdjA16 ARG 161 HG3 -0.16 -0.02 -0.01 -0.04 1.67 1.43 1vdjA16 ARG 161 HD2 -0.15 0.05 -0.10 -0.04 3.22 2.97 1vdjA16 ARG 161 HD3 -0.18 0.00 -0.06 -0.04 3.22 2.94 1vdjA16 LYS 162 H -0.15 0.40 -0.18 -0.55 8.42 7.93 1vdjA16 LYS 162 HA -0.12 -0.04 0.29 -0.75 4.32 3.70 1vdjA16 LYS 162 HB2 -0.06 -0.06 0.11 -0.04 1.87 1.83 1vdjA16 LYS 162 HB3 -0.06 0.26 0.29 -0.04 1.79 2.24 1vdjA16 LYS 162 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.34 1vdjA16 LYS 162 HG3 -0.05 0.11 -0.01 -0.04 1.46 1.47 1vdjA16 LYS 162 HD2 -0.04 -0.03 -0.47 -0.04 1.69 1.11 1vdjA16 LYS 162 HD3 -0.05 -0.04 -0.23 -0.04 1.68 1.32 1vdjA16 LYS 162 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1vdjA16 LYS 162 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1vdjA16 ASN 163 H -0.15 0.48 -0.71 -0.55 8.53 7.61 1vdjA16 ASN 163 HA -0.07 -0.02 0.43 -0.75 4.76 4.35 1vdjA16 ASN 163 HB2 -0.06 0.29 0.20 -0.04 2.88 3.27 1vdjA16 ASN 163 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.71 1vdjA16 ASN 163 HD21 0.09 0.02 -0.12 -0.04 7.03 6.98 1vdjA16 ASN 163 HD22 0.05 -0.05 -0.07 -0.04 7.74 7.63 1vdjA16 ILE 164 H -0.43 0.45 0.23 -0.55 8.25 7.95 1vdjA16 ILE 164 HA -0.16 -0.06 0.37 -0.75 4.18 3.59 1vdjA16 ILE 164 HB -0.34 -0.08 -0.05 -0.04 1.89 1.37 1vdjA16 ILE 164 HG12 -3.99 -0.01 -0.06 -0.04 1.49 -2.61 1vdjA16 ILE 164 HG13 -1.23 0.25 0.38 -0.04 1.21 0.58 1vdjA16 ILE 164 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 1vdjA16 ILE 164 HD13 -0.71 -0.04 -0.13 -0.04 0.88 -0.04 1vdjA16 GLU 165 H -0.49 0.30 0.02 -0.55 8.60 7.87 1vdjA16 GLU 165 HA -0.19 -0.07 0.22 -0.75 4.29 3.49 1vdjA16 GLU 165 HB2 -0.27 -0.18 -0.18 -0.04 2.09 1.41 1vdjA16 GLU 165 HB3 -0.19 0.03 -0.53 -0.04 1.99 1.26 1vdjA16 GLU 165 HG2 -0.10 0.08 -0.29 -0.04 2.34 1.99 1vdjA16 GLU 165 HG3 -0.11 -0.03 -0.06 -0.04 2.34 2.10 1vdjA16 GLU 166 H -0.14 0.39 -0.57 -0.55 8.60 7.73 1vdjA16 GLU 166 HA -0.07 0.03 0.60 -0.75 4.29 4.10 1vdjA16 GLU 166 HB2 -0.07 -0.09 0.13 -0.04 2.09 2.02 1vdjA16 GLU 166 HB3 -0.07 0.21 0.33 -0.04 1.99 2.42 1vdjA16 GLU 166 HG2 -0.04 -0.04 -0.08 -0.04 2.34 2.13 1vdjA16 GLU 166 HG3 -0.05 -0.05 -0.04 -0.04 2.34 2.16 1vdjA16 LYS 167 H -0.07 0.40 0.25 -0.55 8.42 8.44 1vdjA16 LYS 167 HA -0.03 -0.09 0.36 -0.75 4.32 3.80 1vdjA16 LYS 167 HB2 -0.02 -0.09 0.10 -0.04 1.87 1.82 1vdjA16 LYS 167 HB3 -0.05 0.21 0.19 -0.04 1.79 2.10 1vdjA16 LYS 167 HG2 -0.06 -0.00 0.02 -0.04 1.46 1.38 1vdjA16 LYS 167 HG3 -0.02 -0.14 -0.30 -0.04 1.46 0.96 1vdjA16 LYS 167 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.55 1vdjA16 LYS 167 HD3 -0.01 -0.06 -0.21 -0.04 1.68 1.36 1vdjA16 LYS 167 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1vdjA16 LYS 167 HE3 0.03 0.01 -0.06 -0.04 2.99 2.94 1vdjA16 SER 168 H -0.08 0.88 -0.38 -0.55 8.46 8.33 1vdjA16 SER 168 HA -0.02 -0.19 0.50 -0.75 4.49 4.02 1vdjA16 SER 168 HB2 -0.07 -0.09 0.01 -0.04 3.95 3.76 1vdjA16 SER 168 HB3 -0.08 0.21 -0.11 -0.04 3.93 3.91 1vdjA16 GLY 169 H -0.01 -0.08 0.27 -0.55 8.43 8.06 1vdjA16 GLY 169 HA2 -0.01 -0.18 0.50 -0.51 4.01 3.81 1vdjA16 GLY 169 HA3 -0.02 0.40 0.94 -0.51 4.01 4.82 1vdjA16 MET 170 H -0.03 0.53 -0.07 -0.55 8.47 8.36 1vdjA16 MET 170 HA -0.02 0.03 0.39 -0.75 4.52 4.16 1vdjA16 MET 170 HB2 -0.03 -0.02 0.00 -0.04 2.15 2.06 1vdjA16 MET 170 HB3 -0.03 0.04 0.09 -0.04 2.03 2.09 1vdjA16 MET 170 HG2 -0.03 0.09 -0.10 -0.04 2.63 2.54 1vdjA16 MET 170 HG3 -0.03 0.02 -0.02 -0.04 2.56 2.49 1vdjA16 MET 170 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.94 1vdjA16 GLU 171 H -0.01 0.44 -0.20 -0.55 8.60 8.28 1vdjA16 GLU 171 HA 0.00 0.07 0.36 -0.75 4.29 3.97 1vdjA16 GLU 171 HB2 -0.00 0.33 0.17 -0.04 2.09 2.54 1vdjA16 GLU 171 HB3 0.00 -0.23 0.13 -0.04 1.99 1.85 1vdjA16 GLU 171 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 1vdjA16 GLU 171 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.22 1vdjA16 GLY 172 H 0.01 0.01 -0.09 -0.55 8.43 7.81 1vdjA16 GLY 172 HA2 0.02 0.09 0.43 -0.51 4.01 4.05 1vdjA16 GLY 172 HA3 0.02 0.00 0.32 -0.51 4.01 3.84 1vdjA16 ARG 173 H 0.01 0.47 -0.04 -0.55 8.46 8.35 1vdjA16 ARG 173 HA 0.03 0.02 0.32 -0.75 4.34 3.96 1vdjA16 ARG 173 HB2 -0.00 -0.00 0.08 -0.04 1.90 1.93 1vdjA16 ARG 173 HB3 -0.01 0.10 0.20 -0.04 1.80 2.05 1vdjA16 ARG 173 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1vdjA16 ARG 173 HG3 -0.00 -0.01 0.00 -0.04 1.67 1.62 1vdjA16 ARG 173 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 1vdjA16 ARG 173 HD3 -0.04 -0.01 -0.17 -0.04 3.22 2.96 1vdjA16 LYS 174 H 0.02 0.60 -0.13 -0.55 8.42 8.36 1vdjA16 LYS 174 HA 0.11 0.01 0.50 -0.75 4.32 4.18 1vdjA16 LYS 174 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 1vdjA16 LYS 174 HB3 -0.08 -0.02 0.09 -0.04 1.79 1.73 1vdjA16 LYS 174 HG2 0.02 0.29 0.21 -0.04 1.46 1.94 1vdjA16 LYS 174 HG3 0.06 0.01 0.07 -0.04 1.46 1.56 1vdjA16 LYS 174 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 1vdjA16 LYS 174 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1vdjA16 LYS 174 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1vdjA16 LYS 174 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1vdjA16 LYS 175 H 0.07 0.52 0.02 -0.55 8.42 8.47 1vdjA16 LYS 175 HA 0.08 -0.06 0.33 -0.75 4.32 3.91 1vdjA16 LYS 175 HB2 0.04 0.21 0.24 -0.04 1.87 2.31 1vdjA16 LYS 175 HB3 0.04 0.01 0.07 -0.04 1.79 1.86 1vdjA16 LYS 175 HG2 0.04 -0.04 0.09 -0.04 1.46 1.50 1vdjA16 LYS 175 HG3 0.03 -0.07 0.02 -0.04 1.46 1.39 1vdjA16 LYS 175 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 1vdjA16 LYS 175 HD3 0.02 0.05 -0.05 -0.04 1.68 1.66 1vdjA16 LYS 175 HE2 0.01 0.04 0.15 -0.04 2.99 3.14 1vdjA16 LYS 175 HE3 0.03 0.01 0.19 -0.04 2.99 3.17 1vdjA16 MET 176 H 0.09 0.33 -0.95 -0.55 8.47 7.40 1vdjA16 MET 176 HA 0.03 0.06 0.70 -0.75 4.52 4.55 1vdjA16 MET 176 HB2 0.04 -0.09 0.01 -0.04 2.15 2.06 1vdjA16 MET 176 HB3 0.07 0.19 0.18 -0.04 2.03 2.43 1vdjA16 MET 176 HG2 0.03 -0.08 -0.03 -0.04 2.63 2.51 1vdjA16 MET 176 HG3 0.04 0.06 -0.36 -0.04 2.56 2.26 1vdjA16 MET 176 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 1vdjA16 PHE 177 H 0.22 0.49 0.27 -0.55 8.34 8.76 1vdjA16 PHE 177 HA -0.00 -0.05 0.35 -0.75 4.62 4.16 1vdjA16 PHE 177 HB2 -0.00 -0.07 0.09 -0.04 3.15 3.13 1vdjA16 PHE 177 HB3 -0.00 0.05 0.28 -0.04 3.06 3.34 1vdjA16 PHE 177 HD2 -0.00 0.12 -0.04 -0.04 7.28 7.31 1vdjA16 PHE 177 HE2 -0.00 0.09 -0.10 -0.04 7.38 7.33 1vdjA16 PHE 177 HZ -0.00 0.15 -0.62 -0.04 7.32 6.80 1vdjA16 GLU 178 H 0.03 0.45 -0.47 -0.55 8.60 8.06 1vdjA16 GLU 178 HA -0.42 -0.15 0.26 -0.75 4.29 3.22 1vdjA16 GLU 178 HB2 -0.17 0.33 -0.10 -0.04 2.09 2.11 1vdjA16 GLU 178 HB3 -0.21 -0.13 0.10 -0.04 1.99 1.71 1vdjA16 GLU 178 HG2 -0.05 -0.09 -0.00 -0.04 2.34 2.15 1vdjA16 GLU 178 HG3 -0.04 0.27 0.07 -0.04 2.34 2.59 1vdjA16 ALA 179 H -1.30 0.05 -0.11 -0.55 8.40 6.49 1vdjA16 ALA 179 HA -0.30 0.06 0.41 -0.75 4.34 3.76 1vdjA16 ALA 179 HB3 -0.38 0.02 -0.05 -0.04 1.41 0.96 1vdjA16 GLY 180 H -0.06 0.09 -0.04 -0.55 8.43 7.87 1vdjA16 GLY 180 HA2 0.06 0.01 0.32 -0.51 4.01 3.90 1vdjA16 GLY 180 HA3 0.20 0.20 0.75 -0.51 4.01 4.64 1vdjA16 GLU 181 H 0.03 0.25 0.13 -0.55 8.60 8.47 1vdjA16 GLU 181 HA 0.07 0.19 0.88 -0.75 4.29 4.68 1vdjA16 GLU 181 HB2 0.04 -0.06 -0.14 -0.04 2.09 1.88 1vdjA16 GLU 181 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1vdjA16 GLU 181 HG2 0.04 0.00 0.05 -0.04 2.34 2.39 1vdjA16 GLU 181 HG3 0.06 0.04 0.02 -0.04 2.34 2.43 1vdjA16 SER 182 H 0.03 0.23 0.02 -0.55 8.46 8.19 1vdjA16 SER 182 HA 0.02 0.26 0.73 -0.75 4.49 4.74 1vdjA16 SER 182 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 1vdjA16 SER 182 HB3 0.02 0.02 -0.05 -0.04 3.93 3.88