============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 9 0.840 115.794 -34.861 -1.285 -99.200 -91.000 HIS 25 0.900 98.940 -51.153 -9.987 -99.200 -91.000 PHE 29 1.000 100.365 -36.793 -4.871 -99.200 -91.000 PHE 31 1.000 98.334 -33.057 1.037 -99.200 -91.000 TRP 38 1.040 93.824 -39.475 2.837 -99.200 -91.000 TRP6 38 1.020 93.176 -39.368 5.140 -99.200 -91.000 HIS 44 0.900 95.021 -43.724 -16.492 -99.200 -91.000 HIS 47 0.900 85.585 -42.245 -13.693 -99.200 -91.000 HIS 53 0.900 90.190 -37.543 6.302 -99.200 -91.000 HIS 66 0.900 86.705 -27.340 -11.206 -99.200 -91.000 PHE 77 1.000 100.274 -29.958 -8.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fv4A12 ASN 133 H -0.03 0.10 0.18 -0.55 8.53 8.23 2fv4A12 ASN 133 HA -0.02 0.05 0.20 -0.75 4.76 4.24 2fv4A12 ASN 133 HB2 -0.03 -0.06 0.04 -0.04 2.88 2.79 2fv4A12 ASN 133 HB3 -0.02 -0.08 0.12 -0.04 2.79 2.77 2fv4A12 ASN 133 HD21 -0.01 -0.03 0.08 -0.04 7.03 7.02 2fv4A12 ASN 133 HD22 -0.01 0.06 0.04 -0.04 7.74 7.80 2fv4A12 ASP 134 H -0.03 0.23 0.13 -0.55 8.40 8.19 2fv4A12 ASP 134 HA -0.06 0.10 0.43 -0.75 4.63 4.35 2fv4A12 ASP 134 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.76 2fv4A12 ASP 134 HB3 -0.03 0.07 0.05 -0.04 2.70 2.75 2fv4A12 ALA 135 H -0.04 0.07 -0.22 -0.55 8.40 7.66 2fv4A12 ALA 135 HA -0.06 0.13 0.40 -0.75 4.34 4.06 2fv4A12 ALA 135 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2fv4A12 ALA 136 H -0.06 0.07 -0.36 -0.55 8.40 7.50 2fv4A12 ALA 136 HA -0.06 0.11 0.48 -0.75 4.34 4.12 2fv4A12 ALA 136 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2fv4A12 GLU 137 H -0.13 0.47 -0.04 -0.55 8.60 8.36 2fv4A12 GLU 137 HA -0.21 0.05 0.40 -0.75 4.29 3.78 2fv4A12 GLU 137 HB2 -0.14 0.04 0.15 -0.04 2.09 2.09 2fv4A12 GLU 137 HB3 -0.41 0.05 0.07 -0.04 1.99 1.67 2fv4A12 GLU 137 HG2 -0.15 0.00 0.03 -0.04 2.34 2.18 2fv4A12 GLU 137 HG3 -0.03 -0.00 0.04 -0.04 2.34 2.31 2fv4A12 VAL 138 H -0.33 0.60 -0.12 -0.55 8.24 7.84 2fv4A12 VAL 138 HA -0.66 0.01 0.41 -0.75 4.13 3.14 2fv4A12 VAL 138 HB -0.11 0.05 0.11 -0.04 2.12 2.13 2fv4A12 VAL 138 HG13 0.02 -0.01 0.02 -0.04 0.97 0.97 2fv4A12 VAL 138 HG23 -0.11 -0.05 0.04 -0.04 0.95 0.79 2fv4A12 ALA 139 H -0.16 0.29 -0.62 -0.55 8.40 7.37 2fv4A12 ALA 139 HA -0.02 0.00 0.51 -0.75 4.34 4.08 2fv4A12 ALA 139 HB3 -0.04 0.05 0.18 -0.04 1.41 1.57 2fv4A12 LEU 140 H -0.08 0.49 -0.02 -0.55 8.37 8.22 2fv4A12 LEU 140 HA 0.05 0.02 0.43 -0.75 4.35 4.09 2fv4A12 LEU 140 HB2 0.06 0.11 0.14 -0.04 1.64 1.90 2fv4A12 LEU 140 HB3 0.09 -0.02 0.05 -0.04 1.64 1.72 2fv4A12 LEU 140 HG -0.01 0.07 0.09 -0.04 1.64 1.74 2fv4A12 LEU 140 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2fv4A12 LEU 140 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.86 2fv4A12 TYR 141 H 0.05 0.34 -0.39 -0.55 8.29 7.74 2fv4A12 TYR 141 HA 0.02 0.01 0.39 -0.75 4.56 4.23 2fv4A12 TYR 141 HB2 0.02 0.17 0.21 -0.04 3.06 3.42 2fv4A12 TYR 141 HB3 0.03 -0.03 0.01 -0.04 2.98 2.95 2fv4A12 TYR 141 HD2 0.02 -0.05 -0.04 -0.04 7.15 7.04 2fv4A12 TYR 141 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.75 2fv4A12 GLU 142 H 0.13 0.46 -0.12 -0.55 8.60 8.53 2fv4A12 GLU 142 HA 0.10 0.11 0.62 -0.75 4.29 4.37 2fv4A12 GLU 142 HB2 0.07 0.07 0.21 -0.04 2.09 2.39 2fv4A12 GLU 142 HB3 0.05 -0.04 0.19 -0.04 1.99 2.15 2fv4A12 GLU 142 HG2 0.04 -0.04 0.04 -0.04 2.34 2.33 2fv4A12 GLU 142 HG3 0.06 0.02 0.03 -0.04 2.34 2.40 2fv4A12 ARG 143 H 0.05 0.46 0.15 -0.55 8.46 8.57 2fv4A12 ARG 143 HA 0.04 0.00 0.39 -0.75 4.34 4.02 2fv4A12 ARG 143 HB2 0.03 0.01 0.17 -0.04 1.90 2.06 2fv4A12 ARG 143 HB3 0.04 0.01 0.05 -0.04 1.80 1.86 2fv4A12 ARG 143 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 2fv4A12 ARG 143 HG3 0.03 -0.02 0.09 -0.04 1.67 1.72 2fv4A12 ARG 143 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.16 2fv4A12 ARG 143 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 2fv4A12 LEU 144 H 0.07 0.34 -0.53 -0.55 8.37 7.70 2fv4A12 LEU 144 HA 0.04 0.09 0.71 -0.75 4.35 4.45 2fv4A12 LEU 144 HB2 0.07 0.19 0.09 -0.04 1.64 1.95 2fv4A12 LEU 144 HB3 0.04 -0.08 0.06 -0.04 1.64 1.62 2fv4A12 LEU 144 HG 0.06 -0.03 0.04 -0.04 1.64 1.66 2fv4A12 LEU 144 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.92 2fv4A12 LEU 144 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2fv4A12 LEU 145 H 0.07 0.35 -0.08 -0.55 8.37 8.17 2fv4A12 LEU 145 HA 0.04 0.07 0.62 -0.75 4.35 4.32 2fv4A12 LEU 145 HB2 0.08 0.23 0.33 -0.04 1.64 2.24 2fv4A12 LEU 145 HB3 0.08 -0.11 0.11 -0.04 1.64 1.68 2fv4A12 LEU 145 HG 0.03 0.01 0.07 -0.04 1.64 1.71 2fv4A12 LEU 145 HD13 0.01 -0.03 0.04 -0.04 0.93 0.92 2fv4A12 LEU 145 HD23 0.00 -0.02 0.04 -0.04 0.89 0.86 2fv4A12 GLN 146 H 0.07 0.37 -0.27 -0.55 8.47 8.09 2fv4A12 GLN 146 HA 0.09 0.01 0.31 -0.75 4.36 4.01 2fv4A12 GLN 146 HB2 0.08 0.15 -0.18 -0.04 2.15 2.16 2fv4A12 GLN 146 HB3 0.11 -0.10 0.15 -0.04 2.02 2.13 2fv4A12 GLN 146 HG2 0.06 0.02 0.04 -0.04 2.40 2.48 2fv4A12 GLN 146 HG3 0.05 0.08 -0.28 -0.04 2.39 2.21 2fv4A12 GLN 146 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.87 2fv4A12 GLN 146 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 2fv4A12 LEU 147 H 0.11 0.13 -0.46 -0.55 8.37 7.60 2fv4A12 LEU 147 HA 0.23 0.27 0.92 -0.75 4.35 5.02 2fv4A12 LEU 147 HB2 0.18 0.16 -0.11 -0.04 1.64 1.82 2fv4A12 LEU 147 HB3 0.14 -0.07 -0.01 -0.04 1.64 1.66 2fv4A12 LEU 147 HG 0.25 -0.03 -0.19 -0.04 1.64 1.64 2fv4A12 LEU 147 HD13 0.42 0.01 -0.10 -0.04 0.93 1.22 2fv4A12 LEU 147 HD23 0.24 -0.02 -0.09 -0.04 0.89 0.97 2fv4A12 ARG 148 H 0.08 0.48 0.28 -0.55 8.46 8.75 2fv4A12 ARG 148 HA 0.05 0.12 0.92 -0.75 4.34 4.67 2fv4A12 ARG 148 HB2 0.02 0.07 -0.05 -0.04 1.90 1.91 2fv4A12 ARG 148 HB3 -0.03 -0.01 -0.03 -0.04 1.80 1.69 2fv4A12 ARG 148 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.54 2fv4A12 ARG 148 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 2fv4A12 ARG 148 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 2fv4A12 ARG 148 HD3 0.05 0.18 -0.07 -0.04 3.22 3.34 2fv4A12 VAL 149 H 0.03 0.16 0.11 -0.55 8.24 7.99 2fv4A12 VAL 149 HA -0.09 0.14 0.76 -0.75 4.13 4.17 2fv4A12 VAL 149 HB 0.01 -0.01 0.19 -0.04 2.12 2.27 2fv4A12 VAL 149 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 2fv4A12 VAL 149 HG23 0.09 -0.01 -0.09 -0.04 0.95 0.90 2fv4A12 LEU 150 H -0.16 0.53 0.24 -0.55 8.37 8.43 2fv4A12 LEU 150 HA -0.09 0.19 0.90 -0.75 4.35 4.59 2fv4A12 LEU 150 HB2 -0.15 0.08 0.18 -0.04 1.64 1.72 2fv4A12 LEU 150 HB3 -0.14 0.08 0.09 -0.04 1.64 1.62 2fv4A12 LEU 150 HG -0.16 -0.03 -0.07 -0.04 1.64 1.34 2fv4A12 LEU 150 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.80 2fv4A12 LEU 150 HD23 -0.08 0.08 -0.49 -0.04 0.89 0.36 2fv4A12 PRO 151 HA -0.09 0.06 0.69 -0.51 4.44 4.59 2fv4A12 PRO 151 HB2 -0.04 0.00 0.03 -0.04 2.28 2.22 2fv4A12 PRO 151 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.04 2fv4A12 PRO 151 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2fv4A12 PRO 151 HG3 -0.04 -0.01 0.04 -0.04 2.03 1.99 2fv4A12 PRO 151 HD2 -0.06 0.12 0.21 -0.04 3.68 3.90 2fv4A12 PRO 151 HD3 -0.06 0.23 -0.23 -0.04 3.65 3.54 2fv4A12 GLY 152 H -0.06 0.63 0.36 -0.55 8.43 8.81 2fv4A12 GLY 152 HA2 -0.06 -0.08 0.26 -0.51 4.01 3.62 2fv4A12 GLY 152 HA3 -0.10 0.07 0.41 -0.51 4.01 3.88 2fv4A12 ALA 153 H -0.08 -0.34 0.22 -0.55 8.40 7.65 2fv4A12 ALA 153 HA -0.10 0.27 0.62 -0.75 4.34 4.38 2fv4A12 ALA 153 HB3 -0.08 -0.01 -0.13 -0.04 1.41 1.14 2fv4A12 SER 154 H -0.08 -0.36 0.19 -0.55 8.46 7.67 2fv4A12 SER 154 HA -0.06 0.19 0.56 -0.75 4.49 4.42 2fv4A12 SER 154 HB2 -0.04 0.03 -0.01 -0.04 3.95 3.88 2fv4A12 SER 154 HB3 -0.05 0.19 -0.04 -0.04 3.93 3.99 2fv4A12 ASP 155 H -0.06 0.04 0.12 -0.55 8.40 7.94 2fv4A12 ASP 155 HA -0.10 0.18 0.55 -0.75 4.63 4.51 2fv4A12 ASP 155 HB2 -0.05 0.01 0.20 -0.04 2.71 2.83 2fv4A12 ASP 155 HB3 -0.04 0.14 -0.11 -0.04 2.70 2.64 2fv4A12 VAL 156 H -0.12 0.02 0.18 -0.55 8.24 7.76 2fv4A12 VAL 156 HA -0.08 0.24 0.84 -0.75 4.13 4.38 2fv4A12 VAL 156 HB -0.01 0.09 0.02 -0.04 2.12 2.18 2fv4A12 VAL 156 HG13 -0.03 0.05 -0.21 -0.04 0.97 0.74 2fv4A12 VAL 156 HG23 -0.04 -0.04 -0.06 -0.04 0.95 0.77 2fv4A12 HIS 157 H 0.06 0.20 0.13 -0.55 8.41 8.25 2fv4A12 HIS 157 HA -0.01 0.13 0.82 -0.75 4.63 4.81 2fv4A12 HIS 157 HB2 0.01 0.01 0.18 -0.04 3.26 3.42 2fv4A12 HIS 157 HB3 0.00 0.02 0.02 -0.04 3.20 3.20 2fv4A12 HIS 157 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.91 2fv4A12 HIS 157 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.66 2fv4A12 ASP 158 H 0.02 0.26 0.26 -0.55 8.40 8.40 2fv4A12 ASP 158 HA 0.05 0.09 0.37 -0.75 4.63 4.38 2fv4A12 ASP 158 HB2 0.02 -0.10 -0.60 -0.04 2.71 1.99 2fv4A12 ASP 158 HB3 0.00 0.02 -0.18 -0.04 2.70 2.50 2fv4A12 VAL 159 H -0.02 0.23 0.08 -0.55 8.24 7.97 2fv4A12 VAL 159 HA -0.17 0.13 0.92 -0.75 4.13 4.25 2fv4A12 VAL 159 HB -0.11 0.16 0.28 -0.04 2.12 2.42 2fv4A12 VAL 159 HG13 -0.87 -0.01 -0.13 -0.04 0.97 -0.07 2fv4A12 VAL 159 HG23 -0.06 -0.02 -0.10 -0.04 0.95 0.74 2fv4A12 ARG 160 H -0.22 0.46 0.06 -0.55 8.46 8.21 2fv4A12 ARG 160 HA -0.08 0.12 0.90 -0.75 4.34 4.53 2fv4A12 ARG 160 HB2 -0.14 0.27 0.22 -0.04 1.90 2.22 2fv4A12 ARG 160 HB3 -0.06 -0.01 -0.12 -0.04 1.80 1.57 2fv4A12 ARG 160 HG2 0.05 -0.07 -0.16 -0.04 1.67 1.44 2fv4A12 ARG 160 HG3 -0.05 -0.06 -0.23 -0.04 1.67 1.29 2fv4A12 ARG 160 HD2 -0.13 0.16 -0.13 -0.04 3.22 3.07 2fv4A12 ARG 160 HD3 -0.11 -0.00 -0.15 -0.04 3.22 2.92 2fv4A12 PHE 161 H 0.03 0.53 0.31 -0.55 8.34 8.67 2fv4A12 PHE 161 HA -0.04 0.14 0.72 -0.75 4.62 4.69 2fv4A12 PHE 161 HB2 0.06 -0.01 0.24 -0.04 3.15 3.41 2fv4A12 PHE 161 HB3 0.10 0.01 0.01 -0.04 3.06 3.14 2fv4A12 PHE 161 HD2 0.12 0.07 0.02 -0.04 7.28 7.45 2fv4A12 PHE 161 HE2 0.09 0.01 -0.05 -0.04 7.38 7.39 2fv4A12 PHE 161 HZ 0.07 -0.06 -0.06 -0.04 7.32 7.23 2fv4A12 VAL 162 H -0.06 0.60 0.40 -0.55 8.24 8.62 2fv4A12 VAL 162 HA -0.22 0.19 0.97 -0.75 4.13 4.31 2fv4A12 VAL 162 HB -0.05 -0.09 0.07 -0.04 2.12 2.01 2fv4A12 VAL 162 HG13 0.00 0.02 -0.18 -0.04 0.97 0.77 2fv4A12 VAL 162 HG23 -0.12 0.05 -0.14 -0.04 0.95 0.70 2fv4A12 PHE 163 H -0.36 0.93 0.38 -0.55 8.34 8.73 2fv4A12 PHE 163 HA 0.11 0.40 0.93 -0.75 4.62 5.31 2fv4A12 PHE 163 HB2 0.10 -0.11 0.19 -0.04 3.15 3.29 2fv4A12 PHE 163 HB3 0.07 0.03 0.06 -0.04 3.06 3.18 2fv4A12 PHE 163 HD2 0.10 0.05 -0.13 -0.04 7.28 7.26 2fv4A12 PHE 163 HE2 0.10 -0.07 -0.18 -0.04 7.38 7.19 2fv4A12 PHE 163 HZ 0.14 -0.05 -0.07 -0.04 7.32 7.29 2fv4A12 GLY 164 H 0.18 0.47 0.04 -0.55 8.43 8.56 2fv4A12 GLY 164 HA2 0.11 0.03 0.41 -0.51 4.01 4.05 2fv4A12 GLY 164 HA3 0.09 -0.01 0.35 -0.51 4.01 3.94 2fv4A12 ASP 165 H 0.16 0.47 0.10 -0.55 8.40 8.58 2fv4A12 ASP 165 HA 0.08 0.12 0.53 -0.75 4.63 4.61 2fv4A12 ASP 165 HB2 0.09 0.16 -0.31 -0.04 2.71 2.61 2fv4A12 ASP 165 HB3 0.11 -0.01 -0.01 -0.04 2.70 2.76 2fv4A12 ASP 166 H 0.08 0.15 0.04 -0.55 8.40 8.12 2fv4A12 ASP 166 HA 0.06 -0.01 0.31 -0.75 4.63 4.24 2fv4A12 ASP 166 HB2 0.08 0.03 0.11 -0.04 2.71 2.89 2fv4A12 ASP 166 HB3 0.04 0.07 0.02 -0.04 2.70 2.79 2fv4A12 SER 167 H 0.08 0.05 0.30 -0.55 8.46 8.34 2fv4A12 SER 167 HA 0.10 -0.07 0.39 -0.75 4.49 4.16 2fv4A12 SER 167 HB2 0.08 -0.10 -0.06 -0.04 3.95 3.84 2fv4A12 SER 167 HB3 0.13 0.21 0.07 -0.04 3.93 4.30 2fv4A12 ARG 168 H 0.14 0.24 -0.20 -0.55 8.46 8.08 2fv4A12 ARG 168 HA 0.20 -0.00 0.35 -0.75 4.34 4.13 2fv4A12 ARG 168 HB2 0.24 -0.01 0.05 -0.04 1.90 2.13 2fv4A12 ARG 168 HB3 0.11 -0.07 0.00 -0.04 1.80 1.81 2fv4A12 ARG 168 HG2 0.12 -0.13 -0.39 -0.04 1.67 1.22 2fv4A12 ARG 168 HG3 0.21 0.27 -0.39 -0.04 1.67 1.72 2fv4A12 ARG 168 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.14 2fv4A12 ARG 168 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2fv4A12 CYS 169 H 0.29 0.10 0.09 -0.55 8.50 8.43 2fv4A12 CYS 169 HA 0.14 0.40 1.08 -0.75 4.58 5.44 2fv4A12 CYS 169 HB2 0.31 -0.18 0.07 -0.04 2.97 3.13 2fv4A12 CYS 169 HB3 0.12 0.39 0.22 -0.04 2.97 3.65 2fv4A12 TRP 170 H -0.45 0.51 0.32 -0.55 7.97 7.80 2fv4A12 TRP 170 HA -0.48 0.26 0.97 -0.75 4.62 4.62 2fv4A12 TRP 170 HB2 -0.14 0.01 -0.16 -0.04 3.23 2.89 2fv4A12 TRP 170 HB3 -0.14 -0.01 -0.24 -0.04 3.23 2.79 2fv4A12 TRP 170 HD1 -0.01 -0.06 -0.43 -0.04 7.22 6.69 2fv4A12 TRP 170 HE1 0.01 -0.08 -0.18 -0.04 10.20 9.91 2fv4A12 TRP 170 HE3 -0.03 -0.03 -0.33 -0.04 7.59 7.16 2fv4A12 TRP 170 HZ2 -0.25 -0.06 -0.04 -0.04 7.44 7.05 2fv4A12 TRP 170 HZ3 -0.22 0.29 0.17 -0.04 7.13 7.32 2fv4A12 TRP 170 HH2 -1.03 -0.03 0.03 -0.04 7.19 6.11 2fv4A12 ILE 171 H 0.12 0.59 0.28 -0.55 8.25 8.70 2fv4A12 ILE 171 HA 0.11 0.14 0.86 -0.75 4.18 4.54 2fv4A12 ILE 171 HB 0.23 -0.03 -0.17 -0.04 1.89 1.87 2fv4A12 ILE 171 HG12 0.18 0.11 -0.20 -0.04 1.49 1.53 2fv4A12 ILE 171 HG13 0.10 0.03 0.16 -0.04 1.21 1.46 2fv4A12 ILE 171 HG23 0.42 0.01 -0.02 -0.04 0.93 1.29 2fv4A12 ILE 171 HD13 0.12 -0.02 -0.07 -0.04 0.88 0.87 2fv4A12 GLU 172 H 0.16 0.55 0.27 -0.55 8.60 9.04 2fv4A12 GLU 172 HA 0.12 0.18 0.94 -0.75 4.29 4.77 2fv4A12 GLU 172 HB2 0.13 -0.02 0.09 -0.04 2.09 2.25 2fv4A12 GLU 172 HB3 0.12 -0.11 0.36 -0.04 1.99 2.32 2fv4A12 GLU 172 HG2 0.06 -0.09 -0.02 -0.04 2.34 2.25 2fv4A12 GLU 172 HG3 0.08 0.13 -0.18 -0.04 2.34 2.33 2fv4A12 VAL 173 H 0.17 0.59 0.43 -0.55 8.24 8.88 2fv4A12 VAL 173 HA 0.12 0.17 0.71 -0.75 4.13 4.37 2fv4A12 VAL 173 HB 0.41 -0.03 -0.11 -0.04 2.12 2.35 2fv4A12 VAL 173 HG13 0.08 -0.03 -0.17 -0.04 0.97 0.81 2fv4A12 VAL 173 HG23 0.10 0.02 -0.13 -0.04 0.95 0.90 2fv4A12 ALA 174 H 0.08 0.33 0.13 -0.55 8.40 8.39 2fv4A12 ALA 174 HA 0.15 0.12 0.59 -0.75 4.34 4.45 2fv4A12 ALA 174 HB3 0.07 -0.01 -0.05 -0.04 1.41 1.38 2fv4A12 MET 175 H 0.08 0.15 0.10 -0.55 8.47 8.26 2fv4A12 MET 175 HA 0.02 0.09 0.37 -0.75 4.52 4.24 2fv4A12 MET 175 HB2 0.06 -0.04 0.10 -0.04 2.15 2.23 2fv4A12 MET 175 HB3 0.04 0.04 0.04 -0.04 2.03 2.12 2fv4A12 MET 175 HG2 0.04 0.04 0.04 -0.04 2.63 2.70 2fv4A12 MET 175 HG3 0.03 0.03 0.04 -0.04 2.56 2.62 2fv4A12 MET 175 HE3 0.13 0.01 -0.03 -0.04 2.10 2.17 2fv4A12 HIS 176 H 0.13 0.03 -0.30 -0.55 8.41 7.72 2fv4A12 HIS 176 HA 0.01 0.14 0.80 -0.75 4.63 4.83 2fv4A12 HIS 176 HB2 0.00 0.01 0.02 -0.04 3.26 3.26 2fv4A12 HIS 176 HB3 0.01 -0.02 0.16 -0.04 3.20 3.31 2fv4A12 HIS 176 HD2 0.00 0.03 0.01 -0.04 6.97 6.97 2fv4A12 HIS 176 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 2fv4A12 GLY 177 H -0.13 0.27 -0.02 -0.55 8.43 8.01 2fv4A12 GLY 177 HA2 -0.18 0.07 0.54 -0.51 4.01 3.93 2fv4A12 GLY 177 HA3 -0.05 0.06 0.33 -0.51 4.01 3.84 2fv4A12 ASP 178 H -0.22 0.06 0.11 -0.55 8.40 7.81 2fv4A12 ASP 178 HA -0.06 0.09 0.42 -0.75 4.63 4.32 2fv4A12 ASP 178 HB2 -0.06 -0.06 0.11 -0.04 2.71 2.66 2fv4A12 ASP 178 HB3 -0.04 0.03 0.04 -0.04 2.70 2.69 2fv4A12 HIS 179 H -0.01 -0.06 -0.27 -0.55 8.41 7.53 2fv4A12 HIS 179 HA -0.04 0.07 0.47 -0.75 4.63 4.38 2fv4A12 HIS 179 HB2 -0.04 -0.03 0.02 -0.04 3.26 3.18 2fv4A12 HIS 179 HB3 -0.05 -0.00 -0.08 -0.04 3.20 3.03 2fv4A12 HIS 179 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.90 2fv4A12 HIS 179 HE1 0.00 0.09 0.00 -0.04 7.75 7.80 2fv4A12 VAL 180 H -0.83 0.08 0.10 -0.55 8.24 7.03 2fv4A12 VAL 180 HA -0.02 0.14 0.46 -0.75 4.13 3.95 2fv4A12 VAL 180 HB -0.16 -0.05 0.23 -0.04 2.12 2.10 2fv4A12 VAL 180 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 2fv4A12 VAL 180 HG23 -0.15 0.01 0.05 -0.04 0.95 0.83 2fv4A12 ILE 181 H 0.08 0.50 0.27 -0.55 8.25 8.56 2fv4A12 ILE 181 HA 0.10 0.10 0.82 -0.75 4.18 4.45 2fv4A12 ILE 181 HB 0.10 -0.03 -0.25 -0.04 1.89 1.66 2fv4A12 ILE 181 HG12 0.05 -0.01 -0.22 -0.04 1.49 1.26 2fv4A12 ILE 181 HG13 0.04 -0.02 0.04 -0.04 1.21 1.23 2fv4A12 ILE 181 HG23 0.05 0.02 0.03 -0.04 0.93 0.99 2fv4A12 ILE 181 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2fv4A12 GLY 182 H 0.07 0.15 0.12 -0.55 8.43 8.21 2fv4A12 GLY 182 HA2 0.07 -0.07 0.31 -0.51 4.01 3.81 2fv4A12 GLY 182 HA3 0.08 0.31 0.79 -0.51 4.01 4.68 2fv4A12 ASN 183 H 0.12 0.08 0.18 -0.55 8.53 8.36 2fv4A12 ASN 183 HA 0.10 0.20 0.83 -0.75 4.76 5.14 2fv4A12 ASN 183 HB2 0.25 -0.03 0.02 -0.04 2.88 3.08 2fv4A12 ASN 183 HB3 0.27 0.06 -0.01 -0.04 2.79 3.07 2fv4A12 ASN 183 HD21 0.13 0.02 0.04 -0.04 7.03 7.19 2fv4A12 ASN 183 HD22 0.10 -0.00 -0.03 -0.04 7.74 7.76 2fv4A12 SER 184 H 0.05 0.23 0.15 -0.55 8.46 8.35 2fv4A12 SER 184 HA -0.06 0.14 0.92 -0.75 4.49 4.74 2fv4A12 SER 184 HB2 -0.03 -0.04 0.09 -0.04 3.95 3.93 2fv4A12 SER 184 HB3 0.01 0.02 -0.15 -0.04 3.93 3.77 2fv4A12 HIS 185 H -0.40 0.51 0.17 -0.55 8.41 8.14 2fv4A12 HIS 185 HA -0.44 0.11 0.76 -0.75 4.63 4.31 2fv4A12 HIS 185 HB2 -1.32 -0.08 -0.17 -0.04 3.26 1.65 2fv4A12 HIS 185 HB3 -3.18 -0.07 0.32 -0.04 3.20 0.23 2fv4A12 HIS 185 HD2 -0.05 -0.05 0.03 -0.04 6.97 6.86 2fv4A12 HIS 185 HE1 0.02 0.05 0.02 -0.04 7.75 7.80 2fv4A12 PRO 186 HA -0.04 0.13 0.52 -0.51 4.44 4.54 2fv4A12 PRO 186 HB2 -0.07 -0.08 0.19 -0.04 2.28 2.27 2fv4A12 PRO 186 HB3 -0.04 0.04 0.06 -0.04 2.02 2.03 2fv4A12 PRO 186 HG2 -0.13 -0.10 0.01 -0.04 2.03 1.76 2fv4A12 PRO 186 HG3 -0.09 -0.02 -0.01 -0.04 2.03 1.87 2fv4A12 PRO 186 HD2 -0.31 0.17 -0.04 -0.04 3.68 3.46 2fv4A12 PRO 186 HD3 -0.21 0.05 -0.29 -0.04 3.65 3.15 2fv4A12 ALA 187 H -0.11 -0.22 0.15 -0.55 8.40 7.67 2fv4A12 ALA 187 HA -0.12 0.06 0.22 -0.75 4.34 3.75 2fv4A12 ALA 187 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 2fv4A12 LEU 188 H -0.09 -0.21 0.12 -0.55 8.37 7.64 2fv4A12 LEU 188 HA -0.04 0.20 0.67 -0.75 4.35 4.43 2fv4A12 LEU 188 HB2 -0.04 0.07 -0.22 -0.04 1.64 1.41 2fv4A12 LEU 188 HB3 -0.04 -0.19 0.14 -0.04 1.64 1.51 2fv4A12 LEU 188 HG -0.03 0.05 0.06 -0.04 1.64 1.69 2fv4A12 LEU 188 HD13 -0.03 -0.05 -0.06 -0.04 0.93 0.75 2fv4A12 LEU 188 HD23 -0.02 0.10 0.24 -0.04 0.89 1.16 2fv4A12 ASP 189 H -0.05 0.17 0.26 -0.55 8.40 8.23 2fv4A12 ASP 189 HA -0.05 0.21 0.59 -0.75 4.63 4.63 2fv4A12 ASP 189 HB2 -0.03 0.02 -0.17 -0.04 2.71 2.48 2fv4A12 ASP 189 HB3 -0.03 -0.19 0.05 -0.04 2.70 2.50 2fv4A12 PRO 190 HA -0.03 0.06 0.41 -0.51 4.44 4.36 2fv4A12 PRO 190 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 2fv4A12 PRO 190 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 2fv4A12 PRO 190 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 2fv4A12 PRO 190 HG3 -0.02 0.11 0.10 -0.04 2.03 2.17 2fv4A12 PRO 190 HD2 -0.03 0.16 0.26 -0.04 3.68 4.03 2fv4A12 PRO 190 HD3 -0.04 0.21 0.20 -0.04 3.65 3.97 2fv4A12 LYS 191 H -0.03 0.11 -0.70 -0.55 8.42 7.25 2fv4A12 LYS 191 HA -0.02 0.02 0.32 -0.75 4.32 3.89 2fv4A12 LYS 191 HB2 -0.03 0.06 -0.01 -0.04 1.87 1.85 2fv4A12 LYS 191 HB3 -0.03 0.04 0.01 -0.04 1.79 1.78 2fv4A12 LYS 191 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 2fv4A12 LYS 191 HG3 -0.03 -0.06 0.01 -0.04 1.46 1.34 2fv4A12 LYS 191 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.65 2fv4A12 LYS 191 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2fv4A12 LYS 191 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2fv4A12 LYS 191 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 2fv4A12 SER 192 H -0.02 0.35 -0.44 -0.55 8.46 7.80 2fv4A12 SER 192 HA -0.01 0.10 0.43 -0.75 4.49 4.25 2fv4A12 SER 192 HB2 -0.03 0.07 0.05 -0.04 3.95 4.00 2fv4A12 SER 192 HB3 -0.03 -0.05 0.14 -0.04 3.93 3.95 2fv4A12 ARG 193 H -0.00 0.11 0.02 -0.55 8.46 8.03 2fv4A12 ARG 193 HA 0.04 0.06 0.39 -0.75 4.34 4.08 2fv4A12 ARG 193 HB2 0.03 0.06 0.07 -0.04 1.90 2.02 2fv4A12 ARG 193 HB3 0.01 -0.06 0.14 -0.04 1.80 1.85 2fv4A12 ARG 193 HG2 0.01 0.09 0.06 -0.04 1.67 1.79 2fv4A12 ARG 193 HG3 0.03 0.01 -0.31 -0.04 1.67 1.36 2fv4A12 ARG 193 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2fv4A12 ARG 193 HD3 -0.01 -0.07 0.05 -0.04 3.22 3.15 2fv4A12 ALA 194 H 0.02 0.60 -0.30 -0.55 8.40 8.18 2fv4A12 ALA 194 HA 0.11 0.07 0.47 -0.75 4.34 4.23 2fv4A12 ALA 194 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 2fv4A12 THR 195 H 0.02 0.63 0.08 -0.55 8.28 8.46 2fv4A12 THR 195 HA 0.02 -0.02 0.37 -0.75 4.39 4.01 2fv4A12 THR 195 HB 0.00 0.14 0.16 -0.04 4.32 4.58 2fv4A12 THR 195 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 2fv4A12 LEU 196 H 0.05 0.53 -0.38 -0.55 8.37 8.02 2fv4A12 LEU 196 HA 0.06 -0.00 0.37 -0.75 4.35 4.03 2fv4A12 LEU 196 HB2 0.04 0.10 0.07 -0.04 1.64 1.81 2fv4A12 LEU 196 HB3 0.06 0.04 0.06 -0.04 1.64 1.75 2fv4A12 LEU 196 HG 0.10 -0.07 -0.10 -0.04 1.64 1.53 2fv4A12 LEU 196 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.94 2fv4A12 LEU 196 HD23 0.11 -0.00 -0.11 -0.04 0.89 0.84 2fv4A12 GLU 197 H 0.07 0.46 -0.26 -0.55 8.60 8.32 2fv4A12 GLU 197 HA -0.02 -0.00 0.44 -0.75 4.29 3.95 2fv4A12 GLU 197 HB2 0.02 0.29 0.26 -0.04 2.09 2.62 2fv4A12 GLU 197 HB3 -0.07 -0.03 0.14 -0.04 1.99 1.99 2fv4A12 GLU 197 HG2 -0.09 -0.08 0.01 -0.04 2.34 2.14 2fv4A12 GLU 197 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 2fv4A12 HIS 198 H 0.19 0.61 0.01 -0.55 8.41 8.68 2fv4A12 HIS 198 HA -0.01 -0.01 0.34 -0.75 4.63 4.19 2fv4A12 HIS 198 HB2 -0.00 0.09 0.09 -0.04 3.26 3.40 2fv4A12 HIS 198 HB3 -0.01 -0.03 -0.01 -0.04 3.20 3.11 2fv4A12 HIS 198 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 2fv4A12 HIS 198 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2fv4A12 VAL 199 H 0.09 0.46 -0.59 -0.55 8.24 7.65 2fv4A12 VAL 199 HA 0.05 -0.02 0.43 -0.75 4.13 3.84 2fv4A12 VAL 199 HB 0.07 0.22 0.18 -0.04 2.12 2.56 2fv4A12 VAL 199 HG13 0.08 -0.04 -0.19 -0.04 0.97 0.79 2fv4A12 VAL 199 HG23 0.04 -0.03 -0.01 -0.04 0.95 0.91 2fv4A12 LEU 200 H 0.02 0.59 -0.00 -0.55 8.37 8.43 2fv4A12 LEU 200 HA -0.01 -0.09 0.48 -0.75 4.35 3.97 2fv4A12 LEU 200 HB2 -0.08 0.18 0.21 -0.04 1.64 1.90 2fv4A12 LEU 200 HB3 -0.10 0.03 -0.02 -0.04 1.64 1.50 2fv4A12 LEU 200 HG -0.27 -0.07 0.00 -0.04 1.64 1.26 2fv4A12 LEU 200 HD13 -0.48 0.01 -0.06 -0.04 0.93 0.35 2fv4A12 LEU 200 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.60 2fv4A12 THR 201 H -0.04 0.55 -0.08 -0.55 8.28 8.16 2fv4A12 THR 201 HA -0.04 0.05 0.47 -0.75 4.39 4.12 2fv4A12 THR 201 HB -0.06 -0.03 0.07 -0.04 4.32 4.26 2fv4A12 THR 201 HG23 -0.10 0.02 -0.03 -0.04 1.22 1.07 2fv4A12 VAL 202 H 0.00 0.39 -0.28 -0.55 8.24 7.80 2fv4A12 VAL 202 HA 0.01 0.08 0.63 -0.75 4.13 4.10 2fv4A12 VAL 202 HB 0.04 0.05 0.19 -0.04 2.12 2.35 2fv4A12 VAL 202 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.86 2fv4A12 VAL 202 HG23 0.05 -0.08 0.02 -0.04 0.95 0.90 2fv4A12 GLN 203 H 0.02 0.67 0.12 -0.55 8.47 8.74 2fv4A12 GLN 203 HA 0.02 0.15 0.73 -0.75 4.36 4.50 2fv4A12 GLN 203 HB2 0.04 0.24 0.19 -0.04 2.15 2.57 2fv4A12 GLN 203 HB3 0.04 -0.21 0.04 -0.04 2.02 1.84 2fv4A12 GLN 203 HG2 0.02 0.00 0.06 -0.04 2.40 2.43 2fv4A12 GLN 203 HG3 0.02 0.03 -0.06 -0.04 2.39 2.34 2fv4A12 GLN 203 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 2fv4A12 GLN 203 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2fv4A12 GLY 204 H 0.01 0.41 -0.06 -0.55 8.43 8.25 2fv4A12 GLY 204 HA2 -0.01 0.09 0.35 -0.51 4.01 3.93 2fv4A12 GLY 204 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 2fv4A12 ASP 205 H 0.05 0.01 -0.63 -0.55 8.40 7.29 2fv4A12 ASP 205 HA 0.05 0.19 0.76 -0.75 4.63 4.88 2fv4A12 ASP 205 HB2 0.07 -0.04 0.09 -0.04 2.71 2.79 2fv4A12 ASP 205 HB3 0.05 -0.30 0.11 -0.04 2.70 2.51 2fv4A12 LEU 206 H 0.07 0.29 0.17 -0.55 8.37 8.35 2fv4A12 LEU 206 HA 0.28 0.13 0.42 -0.75 4.35 4.43 2fv4A12 LEU 206 HB2 0.06 0.02 0.15 -0.04 1.64 1.84 2fv4A12 LEU 206 HB3 0.08 0.02 0.09 -0.04 1.64 1.78 2fv4A12 LEU 206 HG 0.06 0.02 0.04 -0.04 1.64 1.72 2fv4A12 LEU 206 HD13 0.16 -0.00 0.07 -0.04 0.93 1.11 2fv4A12 LEU 206 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2fv4A12 ALA 207 H 0.08 -0.11 -0.93 -0.55 8.40 6.90 2fv4A12 ALA 207 HA -0.11 0.25 0.87 -0.75 4.34 4.60 2fv4A12 ALA 207 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 2fv4A12 ALA 208 H 0.01 0.14 0.06 -0.55 8.40 8.06 2fv4A12 ALA 208 HA -0.04 0.07 0.33 -0.75 4.34 3.94 2fv4A12 ALA 208 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 2fv4A12 PHE 209 H 0.11 0.06 -0.77 -0.55 8.34 7.19 2fv4A12 PHE 209 HA -0.03 0.12 0.47 -0.75 4.62 4.42 2fv4A12 PHE 209 HB2 -0.03 0.03 -0.02 -0.04 3.15 3.09 2fv4A12 PHE 209 HB3 -0.03 0.25 0.06 -0.04 3.06 3.29 2fv4A12 PHE 209 HD2 -0.05 0.05 -0.17 -0.04 7.28 7.07 2fv4A12 PHE 209 HE2 -0.12 0.03 -0.08 -0.04 7.38 7.17 2fv4A12 PHE 209 HZ -0.20 0.02 -0.06 -0.04 7.32 7.03 2fv4A12 LEU 210 H -1.65 0.17 -0.11 -0.55 8.37 6.23 2fv4A12 LEU 210 HA -0.84 0.06 0.41 -0.75 4.35 3.23 2fv4A12 LEU 210 HB2 -1.42 0.02 0.08 -0.04 1.64 0.28 2fv4A12 LEU 210 HB3 -0.54 0.05 0.04 -0.04 1.64 1.14 2fv4A12 LEU 210 HG -0.29 -0.02 0.00 -0.04 1.64 1.29 2fv4A12 LEU 210 HD13 -0.25 -0.01 -0.01 -0.04 0.93 0.63 2fv4A12 LEU 210 HD23 -0.14 0.02 -0.01 -0.04 0.89 0.71 2fv4A12 VAL 211 H -0.32 0.65 -0.28 -0.55 8.24 7.75 2fv4A12 VAL 211 HA -0.16 0.06 0.40 -0.75 4.13 3.68 2fv4A12 VAL 211 HB -0.10 -0.01 -0.02 -0.04 2.12 1.95 2fv4A12 VAL 211 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.78 2fv4A12 VAL 211 HG23 -0.12 -0.05 -0.12 -0.04 0.95 0.62 2fv4A12 VAL 212 H -0.12 0.45 -0.27 -0.55 8.24 7.75 2fv4A12 VAL 212 HA -0.07 -0.01 0.42 -0.75 4.13 3.72 2fv4A12 VAL 212 HB -0.02 0.13 0.17 -0.04 2.12 2.36 2fv4A12 VAL 212 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.82 2fv4A12 VAL 212 HG23 -0.02 -0.07 0.08 -0.04 0.95 0.89 2fv4A12 ALA 213 H -0.16 0.47 -0.35 -0.55 8.40 7.81 2fv4A12 ALA 213 HA -0.10 -0.01 0.35 -0.75 4.34 3.83 2fv4A12 ALA 213 HB3 -0.17 0.04 0.07 -0.04 1.41 1.32 2fv4A12 ARG 214 H -0.19 0.57 -0.16 -0.55 8.46 8.13 2fv4A12 ARG 214 HA -0.22 0.02 0.40 -0.75 4.34 3.78 2fv4A12 ARG 214 HB2 -0.15 0.08 0.15 -0.04 1.90 1.95 2fv4A12 ARG 214 HB3 -0.11 0.04 0.13 -0.04 1.80 1.82 2fv4A12 ARG 214 HG2 -0.07 -0.00 -0.02 -0.04 1.67 1.53 2fv4A12 ARG 214 HG3 -0.09 -0.08 -0.03 -0.04 1.67 1.43 2fv4A12 ARG 214 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.13 2fv4A12 ARG 214 HD3 -0.13 -0.03 0.01 -0.04 3.22 3.04 2fv4A12 ASP 215 H -0.10 0.51 -0.10 -0.55 8.40 8.16 2fv4A12 ASP 215 HA -0.06 -0.02 0.35 -0.75 4.63 4.15 2fv4A12 ASP 215 HB2 -0.06 0.10 0.12 -0.04 2.71 2.82 2fv4A12 ASP 215 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.60 2fv4A12 MET 216 H -0.10 0.44 -0.70 -0.55 8.47 7.56 2fv4A12 MET 216 HA -0.06 -0.03 0.40 -0.75 4.52 4.08 2fv4A12 MET 216 HB2 -0.07 0.16 0.12 -0.04 2.15 2.33 2fv4A12 MET 216 HB3 -0.11 0.12 0.11 -0.04 2.03 2.11 2fv4A12 MET 216 HG2 -0.04 -0.11 -0.02 -0.04 2.63 2.41 2fv4A12 MET 216 HG3 -0.05 -0.05 0.02 -0.04 2.56 2.44 2fv4A12 MET 216 HE3 -0.01 -0.01 -0.05 -0.04 2.10 2.00 2fv4A12 LEU 217 H -0.15 0.51 -0.03 -0.55 8.37 8.15 2fv4A12 LEU 217 HA -0.08 -0.03 0.36 -0.75 4.35 3.86 2fv4A12 LEU 217 HB2 -0.11 0.09 0.15 -0.04 1.64 1.72 2fv4A12 LEU 217 HB3 -0.06 -0.10 0.04 -0.04 1.64 1.48 2fv4A12 LEU 217 HG -0.34 0.27 0.14 -0.04 1.64 1.67 2fv4A12 LEU 217 HD13 -0.52 -0.03 -0.02 -0.04 0.93 0.33 2fv4A12 LEU 217 HD23 -0.41 -0.03 -0.05 -0.04 0.89 0.37 2fv4A12 LEU 218 H -0.06 0.45 -0.21 -0.55 8.37 8.00 2fv4A12 LEU 218 HA -0.02 -0.01 0.41 -0.75 4.35 3.97 2fv4A12 LEU 218 HB2 -0.04 0.09 0.15 -0.04 1.64 1.80 2fv4A12 LEU 218 HB3 -0.03 -0.00 -0.04 -0.04 1.64 1.53 2fv4A12 LEU 218 HG -0.03 -0.02 -0.00 -0.04 1.64 1.55 2fv4A12 LEU 218 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2fv4A12 LEU 218 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 2fv4A12 ALA 219 H -0.04 0.55 -0.07 -0.55 8.40 8.29 2fv4A12 ALA 219 HA -0.02 -0.03 0.32 -0.75 4.34 3.85 2fv4A12 ALA 219 HB3 -0.03 0.01 0.07 -0.04 1.41 1.41 2fv4A12 SER 220 H -0.03 0.33 -0.71 -0.55 8.46 7.50 2fv4A12 SER 220 HA -0.03 -0.11 0.34 -0.75 4.49 3.94 2fv4A12 SER 220 HB2 -0.02 0.19 0.06 -0.04 3.95 4.14 2fv4A12 SER 220 HB3 -0.03 -0.15 -0.17 -0.04 3.93 3.54 2fv4A12 LEU 221 H -0.01 0.33 -0.22 -0.55 8.37 7.92 2fv4A12 LEU 221 HA -0.00 0.02 0.24 -0.75 4.35 3.85 2fv4A12 LEU 221 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 2fv4A12 LEU 221 HB3 -0.01 0.09 0.12 -0.04 1.64 1.80 2fv4A12 LEU 221 HG 0.00 0.01 0.08 -0.04 1.64 1.69 2fv4A12 LEU 221 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2fv4A12 LEU 221 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86