============================================================================= 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 -3.280 2.416 -3.340 -99.200 -91.000 TRP6 30 1.020 -1.848 4.203 -3.861 -99.200 -91.000 PHE 47 1.000 21.884 7.843 -1.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vdjA17 LYS 131 HA 0.00 -0.04 0.21 -0.75 4.32 3.74 1vdjA17 LYS 131 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 1vdjA17 LYS 131 HB3 0.01 0.08 0.07 -0.04 1.79 1.91 1vdjA17 LYS 131 HG2 0.01 0.03 0.09 -0.04 1.46 1.54 1vdjA17 LYS 131 HG3 0.01 -0.10 0.11 -0.04 1.46 1.44 1vdjA17 LYS 131 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 1vdjA17 LYS 131 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1vdjA17 LYS 131 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1vdjA17 LYS 131 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 1vdjA17 VAL 132 H 0.00 0.20 0.13 -0.55 8.24 8.03 1vdjA17 VAL 132 HA 0.00 0.12 0.53 -0.75 4.13 4.02 1vdjA17 VAL 132 HB 0.00 -0.03 0.19 -0.04 2.12 2.24 1vdjA17 VAL 132 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.83 1vdjA17 VAL 132 HG23 0.00 0.04 0.05 -0.04 0.95 1.00 1vdjA17 ASN 133 H 0.00 0.17 0.03 -0.55 8.53 8.18 1vdjA17 ASN 133 HA 0.00 0.08 0.31 -0.75 4.76 4.39 1vdjA17 ASN 133 HB2 0.00 0.07 -0.05 -0.04 2.88 2.86 1vdjA17 ASN 133 HB3 0.00 0.06 0.11 -0.04 2.79 2.92 1vdjA17 ASN 133 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 1vdjA17 ASN 133 HD22 0.00 0.05 0.05 -0.04 7.74 7.81 1vdjA17 MET 134 H 0.00 0.06 -1.11 -0.55 8.47 6.87 1vdjA17 MET 134 HA 0.01 0.09 0.62 -0.75 4.52 4.49 1vdjA17 MET 134 HB2 0.01 0.09 0.05 -0.04 2.15 2.25 1vdjA17 MET 134 HB3 0.01 0.02 -0.03 -0.04 2.03 1.99 1vdjA17 MET 134 HG2 0.01 -0.01 -0.00 -0.04 2.63 2.58 1vdjA17 MET 134 HG3 0.01 -0.01 -0.04 -0.04 2.56 2.48 1vdjA17 MET 134 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1vdjA17 ASP 135 H 0.00 0.53 0.26 -0.55 8.40 8.65 1vdjA17 ASP 135 HA 0.01 -0.03 0.38 -0.75 4.63 4.24 1vdjA17 ASP 135 HB2 0.00 0.09 0.26 -0.04 2.71 3.02 1vdjA17 ASP 135 HB3 0.00 0.00 0.01 -0.04 2.70 2.68 1vdjA17 LEU 136 H 0.00 0.63 -0.39 -0.55 8.37 8.06 1vdjA17 LEU 136 HA -0.01 0.10 0.57 -0.75 4.35 4.26 1vdjA17 LEU 136 HB2 -0.00 -0.02 -0.04 -0.04 1.64 1.54 1vdjA17 LEU 136 HB3 -0.00 0.02 0.01 -0.04 1.64 1.63 1vdjA17 LEU 136 HG -0.01 -0.00 -0.08 -0.04 1.64 1.50 1vdjA17 LEU 136 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 1vdjA17 LEU 136 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 1vdjA17 ARG 137 H -0.00 0.46 -0.02 -0.55 8.46 8.35 1vdjA17 ARG 137 HA -0.00 -0.00 0.36 -0.75 4.34 3.94 1vdjA17 ARG 137 HB2 0.00 0.09 0.41 -0.04 1.90 2.36 1vdjA17 ARG 137 HB3 0.00 -0.07 0.03 -0.04 1.80 1.72 1vdjA17 ARG 137 HG2 -0.00 -0.06 0.15 -0.04 1.67 1.72 1vdjA17 ARG 137 HG3 0.00 0.01 0.10 -0.04 1.67 1.74 1vdjA17 ARG 137 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1vdjA17 ARG 137 HD3 0.00 -0.02 0.07 -0.04 3.22 3.22 1vdjA17 ALA 138 H -0.00 0.58 -0.57 -0.55 8.40 7.86 1vdjA17 ALA 138 HA -0.01 -0.07 0.63 -0.75 4.34 4.13 1vdjA17 ALA 138 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1vdjA17 ASN 139 H -0.01 0.44 0.03 -0.55 8.53 8.45 1vdjA17 ASN 139 HA -0.02 -0.09 0.32 -0.75 4.76 4.21 1vdjA17 ASN 139 HB2 -0.01 0.18 0.40 -0.04 2.88 3.41 1vdjA17 ASN 139 HB3 -0.01 -0.01 -0.00 -0.04 2.79 2.72 1vdjA17 ASN 139 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 1vdjA17 ASN 139 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.66 1vdjA17 LEU 140 H -0.02 0.28 -0.90 -0.55 8.37 7.18 1vdjA17 LEU 140 HA -0.03 0.10 0.77 -0.75 4.35 4.43 1vdjA17 LEU 140 HB2 -0.02 -0.00 0.02 -0.04 1.64 1.60 1vdjA17 LEU 140 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1vdjA17 LEU 140 HG -0.02 0.03 -0.10 -0.04 1.64 1.51 1vdjA17 LEU 140 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.77 1vdjA17 LEU 140 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.78 1vdjA17 LYS 141 H -0.02 0.39 0.15 -0.55 8.42 8.38 1vdjA17 LYS 141 HA -0.04 -0.04 0.37 -0.75 4.32 3.86 1vdjA17 LYS 141 HB2 -0.01 -0.04 0.24 -0.04 1.87 2.01 1vdjA17 LYS 141 HB3 -0.01 -0.05 0.39 -0.04 1.79 2.07 1vdjA17 LYS 141 HG2 -0.01 -0.21 0.05 -0.04 1.46 1.25 1vdjA17 LYS 141 HG3 -0.02 0.14 -0.05 -0.04 1.46 1.49 1vdjA17 LYS 141 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 1vdjA17 LYS 141 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 1vdjA17 LYS 141 HE2 0.03 -0.12 -0.05 -0.04 2.99 2.81 1vdjA17 LYS 141 HE3 0.04 0.06 -0.13 -0.04 2.99 2.92 1vdjA17 GLN 142 H -0.04 -0.12 0.12 -0.55 8.47 7.88 1vdjA17 GLN 142 HA -0.11 -0.22 0.29 -0.75 4.36 3.56 1vdjA17 GLN 142 HB2 -0.15 0.52 -0.25 -0.04 2.15 2.22 1vdjA17 GLN 142 HB3 -0.29 -0.25 0.16 -0.04 2.02 1.59 1vdjA17 GLN 142 HG2 -0.07 -0.03 -0.24 -0.04 2.40 2.03 1vdjA17 GLN 142 HG3 -0.08 0.21 -0.28 -0.04 2.39 2.20 1vdjA17 GLN 142 HE21 -0.19 0.15 0.02 -0.04 6.97 6.90 1vdjA17 GLN 142 HE22 -0.12 -0.10 0.01 -0.04 7.69 7.45 1vdjA17 VAL 143 H -0.75 0.00 0.12 -0.55 8.24 7.06 1vdjA17 VAL 143 HA -0.71 -0.01 0.39 -0.75 4.13 3.04 1vdjA17 VAL 143 HB -3.81 -0.10 0.13 -0.04 2.12 -1.71 1vdjA17 VAL 143 HG13 -0.66 0.02 0.11 -0.04 0.97 0.40 1vdjA17 VAL 143 HG23 -0.82 0.01 -0.08 -0.04 0.95 0.01 1vdjA17 LYS 144 H 0.02 0.35 0.30 -0.55 8.42 8.54 1vdjA17 LYS 144 HA -0.07 0.18 1.02 -0.75 4.32 4.70 1vdjA17 LYS 144 HB2 -0.01 -0.09 0.02 -0.04 1.87 1.75 1vdjA17 LYS 144 HB3 -0.05 0.17 -0.05 -0.04 1.79 1.82 1vdjA17 LYS 144 HG2 -0.00 0.10 -0.05 -0.04 1.46 1.47 1vdjA17 LYS 144 HG3 0.06 0.00 0.18 -0.04 1.46 1.66 1vdjA17 LYS 144 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1vdjA17 LYS 144 HD3 0.04 -0.07 -0.07 -0.04 1.68 1.54 1vdjA17 LYS 144 HE2 0.04 -0.06 -0.07 -0.04 2.99 2.85 1vdjA17 LYS 144 HE3 0.03 0.03 -0.25 -0.04 2.99 2.76 1vdjA17 LYS 145 H 0.00 0.41 0.23 -0.55 8.42 8.51 1vdjA17 LYS 145 HA 0.04 0.03 0.25 -0.75 4.32 3.89 1vdjA17 LYS 145 HB2 0.09 0.27 0.28 -0.04 1.87 2.47 1vdjA17 LYS 145 HB3 0.11 0.05 0.43 -0.04 1.79 2.34 1vdjA17 LYS 145 HG2 0.29 -0.18 -0.07 -0.04 1.46 1.46 1vdjA17 LYS 145 HG3 0.17 -0.06 -1.09 -0.04 1.46 0.44 1vdjA17 LYS 145 HD2 0.10 0.05 -0.36 -0.04 1.69 1.44 1vdjA17 LYS 145 HD3 0.10 0.09 -0.48 -0.04 1.68 1.35 1vdjA17 LYS 145 HE2 0.39 -0.11 -0.14 -0.04 2.99 3.10 1vdjA17 LYS 145 HE3 0.30 0.02 -0.15 -0.04 2.99 3.13 1vdjA17 GLU 146 H 0.05 0.34 0.17 -0.55 8.60 8.61 1vdjA17 GLU 146 HA 0.03 0.25 1.06 -0.75 4.29 4.87 1vdjA17 GLU 146 HB2 0.02 0.02 -0.01 -0.04 2.09 2.08 1vdjA17 GLU 146 HB3 0.03 -0.06 0.24 -0.04 1.99 2.15 1vdjA17 GLU 146 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 1vdjA17 GLU 146 HG3 0.02 -0.00 -0.24 -0.04 2.34 2.09 1vdjA17 ASP 147 H 0.04 0.25 0.29 -0.55 8.40 8.43 1vdjA17 ASP 147 HA 0.05 0.02 0.25 -0.75 4.63 4.20 1vdjA17 ASP 147 HB2 0.03 0.04 -0.41 -0.04 2.71 2.33 1vdjA17 ASP 147 HB3 0.03 -0.09 0.11 -0.04 2.70 2.71 1vdjA17 THR 148 H 0.03 0.19 0.07 -0.55 8.28 8.03 1vdjA17 THR 148 HA 0.02 0.05 0.42 -0.75 4.39 4.13 1vdjA17 THR 148 HB 0.02 0.04 -0.55 -0.04 4.32 3.78 1vdjA17 THR 148 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 1vdjA17 GLU 149 H 0.02 0.70 -0.25 -0.55 8.60 8.53 1vdjA17 GLU 149 HA 0.02 -0.04 0.36 -0.75 4.29 3.88 1vdjA17 GLU 149 HB2 0.02 -0.00 -0.21 -0.04 2.09 1.85 1vdjA17 GLU 149 HB3 0.02 0.01 0.21 -0.04 1.99 2.19 1vdjA17 GLU 149 HG2 0.02 0.06 0.36 -0.04 2.34 2.74 1vdjA17 GLU 149 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 1vdjA17 LYS 150 H 0.03 0.07 -0.20 -0.55 8.42 7.77 1vdjA17 LYS 150 HA 0.03 0.11 0.44 -0.75 4.32 4.13 1vdjA17 LYS 150 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 1vdjA17 LYS 150 HB3 0.02 0.25 0.23 -0.04 1.79 2.26 1vdjA17 LYS 150 HG2 0.03 -0.17 0.11 -0.04 1.46 1.39 1vdjA17 LYS 150 HG3 0.03 -0.03 0.09 -0.04 1.46 1.51 1vdjA17 LYS 150 HD2 0.02 0.33 -0.21 -0.04 1.69 1.78 1vdjA17 LYS 150 HD3 0.02 -0.08 -0.07 -0.04 1.68 1.51 1vdjA17 LYS 150 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1vdjA17 LYS 150 HE3 0.02 -0.07 0.02 -0.04 2.99 2.93 1vdjA17 GLU 151 H 0.04 0.31 0.10 -0.55 8.60 8.50 1vdjA17 GLU 151 HA 0.12 0.15 0.91 -0.75 4.29 4.72 1vdjA17 GLU 151 HB2 0.06 0.04 -0.19 -0.04 2.09 1.95 1vdjA17 GLU 151 HB3 0.10 0.02 -0.12 -0.04 1.99 1.95 1vdjA17 GLU 151 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1vdjA17 GLU 151 HG3 -0.03 0.13 -0.21 -0.04 2.34 2.19 1vdjA17 LYS 152 H 0.21 0.35 0.12 -0.55 8.42 8.55 1vdjA17 LYS 152 HA 0.10 0.12 1.01 -0.75 4.32 4.80 1vdjA17 LYS 152 HB2 0.08 -0.02 0.08 -0.04 1.87 1.97 1vdjA17 LYS 152 HB3 0.10 -0.03 0.16 -0.04 1.79 1.98 1vdjA17 LYS 152 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.41 1vdjA17 LYS 152 HG3 0.07 0.02 0.06 -0.04 1.46 1.56 1vdjA17 LYS 152 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 1vdjA17 LYS 152 HD3 0.05 -0.04 -0.20 -0.04 1.68 1.45 1vdjA17 LYS 152 HE2 0.03 0.00 -0.06 -0.04 2.99 2.93 1vdjA17 LYS 152 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 1vdjA17 ASP 153 H 0.11 0.19 0.06 -0.55 8.40 8.22 1vdjA17 ASP 153 HA 0.62 0.04 0.63 -0.75 4.63 5.17 1vdjA17 ASP 153 HB2 -0.08 -0.08 0.02 -0.04 2.71 2.53 1vdjA17 ASP 153 HB3 -0.03 -0.00 0.01 -0.04 2.70 2.64 1vdjA17 LEU 154 H 0.53 -0.02 0.03 -0.55 8.37 8.37 1vdjA17 LEU 154 HA 0.11 0.27 0.69 -0.75 4.35 4.66 1vdjA17 LEU 154 HB2 0.06 -0.08 0.13 -0.04 1.64 1.71 1vdjA17 LEU 154 HB3 0.08 0.17 -0.07 -0.04 1.64 1.78 1vdjA17 LEU 154 HG 0.02 0.08 0.02 -0.04 1.64 1.71 1vdjA17 LEU 154 HD13 0.07 0.01 -0.06 -0.04 0.93 0.91 1vdjA17 LEU 154 HD23 0.18 -0.02 -0.39 -0.04 0.89 0.62 1vdjA17 ARG 155 H 0.06 0.12 0.06 -0.55 8.46 8.15 1vdjA17 ARG 155 HA 0.05 0.13 0.28 -0.75 4.34 4.05 1vdjA17 ARG 155 HB2 0.04 0.06 0.01 -0.04 1.90 1.97 1vdjA17 ARG 155 HB3 0.03 0.06 0.08 -0.04 1.80 1.93 1vdjA17 ARG 155 HG2 0.03 0.08 0.08 -0.04 1.67 1.82 1vdjA17 ARG 155 HG3 0.05 -0.17 0.13 -0.04 1.67 1.64 1vdjA17 ARG 155 HD2 0.03 0.07 -0.00 -0.04 3.22 3.27 1vdjA17 ARG 155 HD3 0.02 0.08 -0.07 -0.04 3.22 3.21 1vdjA17 ASP 156 H 0.07 0.07 -0.04 -0.55 8.40 7.95 1vdjA17 ASP 156 HA 0.06 0.07 0.29 -0.75 4.63 4.30 1vdjA17 ASP 156 HB2 0.07 0.02 0.08 -0.04 2.71 2.84 1vdjA17 ASP 156 HB3 0.16 -0.18 0.03 -0.04 2.70 2.66 1vdjA17 VAL 157 H 0.31 0.01 -0.24 -0.55 8.24 7.76 1vdjA17 VAL 157 HA 0.29 -0.10 0.26 -0.75 4.13 3.83 1vdjA17 VAL 157 HB 0.06 0.51 -0.47 -0.04 2.12 2.18 1vdjA17 VAL 157 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.81 1vdjA17 VAL 157 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.81 1vdjA17 GLY 158 H 0.04 0.89 0.43 -0.55 8.43 9.24 1vdjA17 GLY 158 HA2 0.01 0.10 0.37 -0.51 4.01 3.98 1vdjA17 GLY 158 HA3 0.04 -0.04 0.29 -0.51 4.01 3.79 1vdjA17 ASP 159 H 0.07 0.06 0.16 -0.55 8.40 8.13 1vdjA17 ASP 159 HA 0.00 0.11 0.56 -0.75 4.63 4.55 1vdjA17 ASP 159 HB2 0.10 -0.08 0.18 -0.04 2.71 2.86 1vdjA17 ASP 159 HB3 0.05 0.05 0.03 -0.04 2.70 2.79 1vdjA17 TRP 160 H 0.24 0.05 0.11 -0.55 7.97 7.82 1vdjA17 TRP 160 HA 0.00 0.03 0.35 -0.75 4.62 4.25 1vdjA17 TRP 160 HB2 0.00 0.04 0.14 -0.04 3.23 3.37 1vdjA17 TRP 160 HB3 0.00 -0.02 0.14 -0.04 3.23 3.31 1vdjA17 TRP 160 HD1 0.00 -0.18 0.04 -0.04 7.22 7.04 1vdjA17 TRP 160 HE1 0.00 -0.22 0.08 -0.04 10.20 10.02 1vdjA17 TRP 160 HE3 0.00 0.01 0.10 -0.04 7.59 7.67 1vdjA17 TRP 160 HZ2 0.00 0.19 -0.20 -0.04 7.44 7.39 1vdjA17 TRP 160 HZ3 0.00 0.04 -0.00 -0.04 7.13 7.12 1vdjA17 TRP 160 HH2 0.00 0.02 -0.13 -0.04 7.19 7.03 1vdjA17 ARG 161 H -0.26 0.69 -0.65 -0.55 8.46 7.69 1vdjA17 ARG 161 HA -1.19 -0.04 0.38 -0.75 4.34 2.74 1vdjA17 ARG 161 HB2 -0.32 -0.16 -0.08 -0.04 1.90 1.29 1vdjA17 ARG 161 HB3 -0.22 0.10 -0.08 -0.04 1.80 1.57 1vdjA17 ARG 161 HG2 -0.38 -0.11 -0.07 -0.04 1.67 1.07 1vdjA17 ARG 161 HG3 -0.28 -0.01 -0.04 -0.04 1.67 1.30 1vdjA17 ARG 161 HD2 -0.13 0.05 -0.07 -0.04 3.22 3.02 1vdjA17 ARG 161 HD3 -0.15 0.00 -0.12 -0.04 3.22 2.92 1vdjA17 LYS 162 H -0.16 0.44 0.02 -0.55 8.42 8.17 1vdjA17 LYS 162 HA -0.11 -0.03 0.31 -0.75 4.32 3.73 1vdjA17 LYS 162 HB2 -0.06 0.02 0.17 -0.04 1.87 1.96 1vdjA17 LYS 162 HB3 -0.05 0.02 0.22 -0.04 1.79 1.93 1vdjA17 LYS 162 HG2 -0.03 -0.04 -0.09 -0.04 1.46 1.27 1vdjA17 LYS 162 HG3 -0.05 -0.00 -0.12 -0.04 1.46 1.25 1vdjA17 LYS 162 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1vdjA17 LYS 162 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1vdjA17 LYS 162 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1vdjA17 LYS 162 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1vdjA17 ASN 163 H -0.12 0.48 -0.69 -0.55 8.53 7.66 1vdjA17 ASN 163 HA -0.05 -0.01 0.38 -0.75 4.76 4.33 1vdjA17 ASN 163 HB2 -0.02 0.26 0.13 -0.04 2.88 3.22 1vdjA17 ASN 163 HB3 0.02 -0.05 0.03 -0.04 2.79 2.75 1vdjA17 ASN 163 HD21 0.13 -0.01 -0.11 -0.04 7.03 7.01 1vdjA17 ASN 163 HD22 0.07 -0.04 -0.08 -0.04 7.74 7.65 1vdjA17 ILE 164 H -0.36 0.42 0.22 -0.55 8.25 7.99 1vdjA17 ILE 164 HA -0.11 -0.13 0.42 -0.75 4.18 3.61 1vdjA17 ILE 164 HB -0.30 -0.06 -0.07 -0.04 1.89 1.42 1vdjA17 ILE 164 HG12 -3.07 0.01 0.02 -0.04 1.49 -1.59 1vdjA17 ILE 164 HG13 -0.96 0.25 0.46 -0.04 1.21 0.91 1vdjA17 ILE 164 HG23 0.16 -0.01 0.02 -0.04 0.93 1.06 1vdjA17 ILE 164 HD13 -0.81 -0.04 -0.14 -0.04 0.88 -0.14 1vdjA17 GLU 165 H -0.40 0.52 -0.07 -0.55 8.60 8.11 1vdjA17 GLU 165 HA -0.17 -0.08 0.18 -0.75 4.29 3.47 1vdjA17 GLU 165 HB2 -0.23 -0.18 -0.31 -0.04 2.09 1.33 1vdjA17 GLU 165 HB3 -0.15 0.07 -0.29 -0.04 1.99 1.57 1vdjA17 GLU 165 HG2 -0.10 -0.04 -0.13 -0.04 2.34 2.03 1vdjA17 GLU 165 HG3 -0.09 0.07 -0.27 -0.04 2.34 2.01 1vdjA17 GLU 166 H -0.11 0.42 -0.45 -0.55 8.60 7.92 1vdjA17 GLU 166 HA -0.05 -0.00 0.62 -0.75 4.29 4.10 1vdjA17 GLU 166 HB2 -0.05 0.14 0.23 -0.04 2.09 2.37 1vdjA17 GLU 166 HB3 -0.03 -0.10 0.02 -0.04 1.99 1.84 1vdjA17 GLU 166 HG2 -0.06 -0.06 -0.02 -0.04 2.34 2.16 1vdjA17 GLU 166 HG3 -0.04 -0.04 0.05 -0.04 2.34 2.26 1vdjA17 LYS 167 H -0.06 0.75 0.22 -0.55 8.42 8.78 1vdjA17 LYS 167 HA -0.01 -0.09 0.35 -0.75 4.32 3.81 1vdjA17 LYS 167 HB2 -0.04 0.14 0.11 -0.04 1.87 2.04 1vdjA17 LYS 167 HB3 -0.00 -0.14 0.09 -0.04 1.79 1.69 1vdjA17 LYS 167 HG2 0.01 -0.07 -0.04 -0.04 1.46 1.32 1vdjA17 LYS 167 HG3 0.01 -0.06 0.02 -0.04 1.46 1.38 1vdjA17 LYS 167 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.61 1vdjA17 LYS 167 HD3 -0.03 0.25 0.18 -0.04 1.68 2.04 1vdjA17 LYS 167 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1vdjA17 LYS 167 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1vdjA17 SER 168 H -0.03 0.06 0.06 -0.55 8.46 8.00 1vdjA17 SER 168 HA 0.00 -0.10 0.36 -0.75 4.49 4.00 1vdjA17 SER 168 HB2 -0.00 -0.08 -0.12 -0.04 3.95 3.71 1vdjA17 SER 168 HB3 0.01 -0.08 -0.02 -0.04 3.93 3.80 1vdjA17 GLY 169 H -0.00 0.04 0.16 -0.55 8.43 8.08 1vdjA17 GLY 169 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 1vdjA17 GLY 169 HA3 -0.02 0.33 0.91 -0.51 4.01 4.72 1vdjA17 MET 170 H -0.02 0.42 0.15 -0.55 8.47 8.47 1vdjA17 MET 170 HA -0.02 0.01 0.39 -0.75 4.52 4.14 1vdjA17 MET 170 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.15 1vdjA17 MET 170 HB3 -0.03 0.02 0.17 -0.04 2.03 2.15 1vdjA17 MET 170 HG2 -0.02 0.23 0.14 -0.04 2.63 2.94 1vdjA17 MET 170 HG3 -0.01 0.03 -0.05 -0.04 2.56 2.48 1vdjA17 MET 170 HE3 -0.02 0.02 0.00 -0.04 2.10 2.06 1vdjA17 GLU 171 H -0.00 0.28 -0.61 -0.55 8.60 7.72 1vdjA17 GLU 171 HA 0.03 0.08 0.51 -0.75 4.29 4.16 1vdjA17 GLU 171 HB2 0.01 0.31 0.11 -0.04 2.09 2.48 1vdjA17 GLU 171 HB3 0.01 -0.17 0.09 -0.04 1.99 1.89 1vdjA17 GLU 171 HG2 0.02 -0.04 -0.12 -0.04 2.34 2.16 1vdjA17 GLU 171 HG3 0.03 -0.05 -0.05 -0.04 2.34 2.23 1vdjA17 GLY 172 H 0.02 0.04 0.08 -0.55 8.43 8.03 1vdjA17 GLY 172 HA2 0.03 0.05 0.41 -0.51 4.01 3.99 1vdjA17 GLY 172 HA3 0.02 0.19 0.43 -0.51 4.01 4.15 1vdjA17 ARG 173 H 0.02 0.43 -0.51 -0.55 8.46 7.85 1vdjA17 ARG 173 HA 0.04 0.09 0.51 -0.75 4.34 4.23 1vdjA17 ARG 173 HB2 -0.01 0.04 0.01 -0.04 1.90 1.90 1vdjA17 ARG 173 HB3 -0.02 0.07 0.11 -0.04 1.80 1.92 1vdjA17 ARG 173 HG2 -0.08 -0.00 -0.03 -0.04 1.67 1.51 1vdjA17 ARG 173 HG3 -0.08 -0.03 -0.17 -0.04 1.67 1.35 1vdjA17 ARG 173 HD2 -0.02 -0.00 0.00 -0.04 3.22 3.16 1vdjA17 ARG 173 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 1vdjA17 LYS 174 H 0.06 0.61 0.05 -0.55 8.42 8.59 1vdjA17 LYS 174 HA 0.33 -0.02 0.44 -0.75 4.32 4.31 1vdjA17 LYS 174 HB2 0.31 -0.12 0.11 -0.04 1.87 2.13 1vdjA17 LYS 174 HB3 0.07 0.06 0.21 -0.04 1.79 2.09 1vdjA17 LYS 174 HG2 0.06 0.14 0.34 -0.04 1.46 1.96 1vdjA17 LYS 174 HG3 0.11 0.13 0.06 -0.04 1.46 1.72 1vdjA17 LYS 174 HD2 0.11 -0.07 -0.06 -0.04 1.69 1.63 1vdjA17 LYS 174 HD3 0.07 -0.04 0.00 -0.04 1.68 1.67 1vdjA17 LYS 174 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1vdjA17 LYS 174 HE3 0.05 0.02 -0.05 -0.04 2.99 2.96 1vdjA17 LYS 175 H 0.11 0.46 -0.42 -0.55 8.42 8.02 1vdjA17 LYS 175 HA 0.03 0.06 0.57 -0.75 4.32 4.23 1vdjA17 LYS 175 HB2 0.04 -0.05 0.01 -0.04 1.87 1.82 1vdjA17 LYS 175 HB3 0.05 0.02 0.05 -0.04 1.79 1.86 1vdjA17 LYS 175 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.34 1vdjA17 LYS 175 HG3 0.02 0.07 -0.11 -0.04 1.46 1.39 1vdjA17 LYS 175 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1vdjA17 LYS 175 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1vdjA17 LYS 175 HE2 -0.03 0.07 0.17 -0.04 2.99 3.17 1vdjA17 LYS 175 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.95 1vdjA17 MET 176 H 0.13 0.20 -0.34 -0.55 8.47 7.91 1vdjA17 MET 176 HA 0.05 0.01 0.47 -0.75 4.52 4.30 1vdjA17 MET 176 HB2 0.06 0.03 0.21 -0.04 2.15 2.41 1vdjA17 MET 176 HB3 0.11 0.08 0.37 -0.04 2.03 2.55 1vdjA17 MET 176 HG2 0.09 -0.02 -0.22 -0.04 2.63 2.45 1vdjA17 MET 176 HG3 0.06 -0.02 -0.03 -0.04 2.56 2.53 1vdjA17 MET 176 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 1vdjA17 PHE 177 H 0.44 0.44 -0.01 -0.55 8.34 8.66 1vdjA17 PHE 177 HA -0.00 0.10 0.55 -0.75 4.62 4.52 1vdjA17 PHE 177 HB2 -0.00 -0.03 0.02 -0.04 3.15 3.09 1vdjA17 PHE 177 HB3 -0.00 0.01 0.08 -0.04 3.06 3.11 1vdjA17 PHE 177 HD2 -0.00 0.06 0.02 -0.04 7.28 7.32 1vdjA17 PHE 177 HE2 -0.00 0.02 0.10 -0.04 7.38 7.46 1vdjA17 PHE 177 HZ -0.00 -0.02 -0.25 -0.04 7.32 7.00 1vdjA17 GLU 178 H -0.24 0.25 -0.31 -0.55 8.60 7.75 1vdjA17 GLU 178 HA -0.68 0.02 0.40 -0.75 4.29 3.27 1vdjA17 GLU 178 HB2 -0.15 0.17 -0.02 -0.04 2.09 2.04 1vdjA17 GLU 178 HB3 -0.20 0.07 -0.11 -0.04 1.99 1.72 1vdjA17 GLU 178 HG2 -0.23 -0.04 -0.13 -0.04 2.34 1.90 1vdjA17 GLU 178 HG3 -0.12 -0.05 0.00 -0.04 2.34 2.13 1vdjA17 ALA 179 H -1.47 -0.05 -0.02 -0.55 8.40 6.31 1vdjA17 ALA 179 HA -0.25 0.20 0.78 -0.75 4.34 4.31 1vdjA17 ALA 179 HB3 -0.06 0.00 -0.09 -0.04 1.41 1.22 1vdjA17 GLY 180 H 0.27 0.14 0.05 -0.55 8.43 8.34 1vdjA17 GLY 180 HA2 0.05 0.05 0.48 -0.51 4.01 4.08 1vdjA17 GLY 180 HA3 0.09 0.09 0.36 -0.51 4.01 4.04 1vdjA17 GLU 181 H 0.11 0.24 0.17 -0.55 8.60 8.57 1vdjA17 GLU 181 HA 0.10 0.23 1.02 -0.75 4.29 4.89 1vdjA17 GLU 181 HB2 0.24 -0.02 -0.03 -0.04 2.09 2.24 1vdjA17 GLU 181 HB3 0.09 0.02 0.01 -0.04 1.99 2.07 1vdjA17 GLU 181 HG2 0.02 -0.14 0.15 -0.04 2.34 2.34 1vdjA17 GLU 181 HG3 0.01 0.04 0.07 -0.04 2.34 2.41 1vdjA17 SER 182 H 0.02 0.21 0.06 -0.55 8.46 8.21 1vdjA17 SER 182 HA 0.02 0.27 0.74 -0.75 4.49 4.76 1vdjA17 SER 182 HB2 0.02 0.02 -0.21 -0.04 3.95 3.75 1vdjA17 SER 182 HB3 0.01 0.01 0.04 -0.04 3.93 3.95