============================================================================= 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 0.840 114.617 -35.342 -1.434 -99.200 -91.000 HIS 25 0.900 100.810 -47.610 -10.030 -99.200 -91.000 PHE 29 1.000 100.012 -37.039 -4.498 -99.200 -91.000 PHE 31 1.000 98.640 -33.355 1.198 -99.200 -91.000 TRP 38 1.040 94.064 -39.510 3.112 -99.200 -91.000 TRP6 38 1.020 93.139 -39.363 5.318 -99.200 -91.000 HIS 44 0.900 96.656 -39.249 -19.502 -99.200 -91.000 HIS 47 0.900 89.074 -45.799 -16.701 -99.200 -91.000 HIS 53 0.900 90.074 -37.566 6.269 -99.200 -91.000 HIS 66 0.900 86.997 -27.171 -12.269 -99.200 -91.000 PHE 77 1.000 99.909 -30.183 -8.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fv4A16 ASN 133 H -0.03 0.11 0.18 -0.55 8.53 8.25 2fv4A16 ASN 133 HA -0.02 0.05 0.20 -0.75 4.76 4.24 2fv4A16 ASN 133 HB2 -0.03 -0.10 0.02 -0.04 2.88 2.73 2fv4A16 ASN 133 HB3 -0.02 -0.03 0.12 -0.04 2.79 2.81 2fv4A16 ASN 133 HD21 -0.01 -0.01 0.07 -0.04 7.03 7.04 2fv4A16 ASN 133 HD22 -0.01 0.06 0.04 -0.04 7.74 7.79 2fv4A16 ASP 134 H -0.02 0.23 0.12 -0.55 8.40 8.19 2fv4A16 ASP 134 HA -0.05 0.09 0.41 -0.75 4.63 4.33 2fv4A16 ASP 134 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.77 2fv4A16 ASP 134 HB3 -0.02 0.07 0.05 -0.04 2.70 2.75 2fv4A16 ALA 135 H -0.04 0.08 -0.26 -0.55 8.40 7.64 2fv4A16 ALA 135 HA -0.06 0.11 0.40 -0.75 4.34 4.03 2fv4A16 ALA 135 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2fv4A16 ALA 136 H -0.06 0.14 -0.39 -0.55 8.40 7.55 2fv4A16 ALA 136 HA -0.06 0.10 0.45 -0.75 4.34 4.08 2fv4A16 ALA 136 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 2fv4A16 GLU 137 H -0.12 0.40 -0.04 -0.55 8.60 8.29 2fv4A16 GLU 137 HA -0.17 0.06 0.42 -0.75 4.29 3.84 2fv4A16 GLU 137 HB2 -0.11 0.00 0.12 -0.04 2.09 2.07 2fv4A16 GLU 137 HB3 -0.29 0.06 0.14 -0.04 1.99 1.86 2fv4A16 GLU 137 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.27 2fv4A16 GLU 137 HG3 -0.29 -0.02 0.00 -0.04 2.34 1.99 2fv4A16 VAL 138 H -0.32 0.53 -0.09 -0.55 8.24 7.80 2fv4A16 VAL 138 HA -0.85 0.01 0.39 -0.75 4.13 2.93 2fv4A16 VAL 138 HB -0.12 0.07 0.13 -0.04 2.12 2.15 2fv4A16 VAL 138 HG13 0.01 -0.01 0.02 -0.04 0.97 0.95 2fv4A16 VAL 138 HG23 -0.13 -0.04 0.04 -0.04 0.95 0.78 2fv4A16 ALA 139 H -0.16 0.36 -0.58 -0.55 8.40 7.48 2fv4A16 ALA 139 HA -0.03 -0.01 0.48 -0.75 4.34 4.03 2fv4A16 ALA 139 HB3 -0.04 0.05 0.17 -0.04 1.41 1.55 2fv4A16 LEU 140 H -0.11 0.49 -0.08 -0.55 8.37 8.13 2fv4A16 LEU 140 HA 0.03 -0.01 0.44 -0.75 4.35 4.06 2fv4A16 LEU 140 HB2 -0.04 0.16 0.26 -0.04 1.64 1.99 2fv4A16 LEU 140 HB3 0.11 -0.03 -0.00 -0.04 1.64 1.67 2fv4A16 LEU 140 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 2fv4A16 LEU 140 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2fv4A16 LEU 140 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2fv4A16 TYR 141 H -0.02 0.37 -0.32 -0.55 8.29 7.76 2fv4A16 TYR 141 HA 0.02 0.01 0.43 -0.75 4.56 4.27 2fv4A16 TYR 141 HB2 0.02 0.19 0.23 -0.04 3.06 3.46 2fv4A16 TYR 141 HB3 0.03 -0.02 0.03 -0.04 2.98 2.98 2fv4A16 TYR 141 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.06 2fv4A16 TYR 141 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.76 2fv4A16 GLU 142 H 0.12 0.46 -0.02 -0.55 8.60 8.62 2fv4A16 GLU 142 HA 0.10 0.15 0.63 -0.75 4.29 4.41 2fv4A16 GLU 142 HB2 0.05 0.05 0.20 -0.04 2.09 2.35 2fv4A16 GLU 142 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 2fv4A16 GLU 142 HG2 0.05 -0.05 0.07 -0.04 2.34 2.36 2fv4A16 GLU 142 HG3 0.07 0.18 0.13 -0.04 2.34 2.69 2fv4A16 ARG 143 H 0.05 0.63 0.08 -0.55 8.46 8.67 2fv4A16 ARG 143 HA 0.04 0.01 0.42 -0.75 4.34 4.05 2fv4A16 ARG 143 HB2 0.02 0.09 0.17 -0.04 1.90 2.14 2fv4A16 ARG 143 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 2fv4A16 ARG 143 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.60 2fv4A16 ARG 143 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 2fv4A16 ARG 143 HD2 0.01 -0.02 0.02 -0.04 3.22 3.20 2fv4A16 ARG 143 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 2fv4A16 LEU 144 H 0.07 0.40 -0.25 -0.55 8.37 8.04 2fv4A16 LEU 144 HA 0.04 0.13 0.75 -0.75 4.35 4.51 2fv4A16 LEU 144 HB2 0.07 0.19 0.14 -0.04 1.64 1.99 2fv4A16 LEU 144 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 2fv4A16 LEU 144 HG 0.04 -0.05 -0.01 -0.04 1.64 1.58 2fv4A16 LEU 144 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 2fv4A16 LEU 144 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 2fv4A16 LEU 145 H 0.07 0.34 -0.09 -0.55 8.37 8.14 2fv4A16 LEU 145 HA 0.04 0.10 0.66 -0.75 4.35 4.39 2fv4A16 LEU 145 HB2 0.08 0.15 0.21 -0.04 1.64 2.03 2fv4A16 LEU 145 HB3 0.05 -0.08 0.12 -0.04 1.64 1.69 2fv4A16 LEU 145 HG 0.06 0.12 0.18 -0.04 1.64 1.96 2fv4A16 LEU 145 HD13 -0.03 -0.04 0.04 -0.04 0.93 0.86 2fv4A16 LEU 145 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 2fv4A16 GLN 146 H 0.07 0.32 -0.33 -0.55 8.47 7.98 2fv4A16 GLN 146 HA 0.08 0.06 0.35 -0.75 4.36 4.09 2fv4A16 GLN 146 HB2 0.09 0.21 -0.11 -0.04 2.15 2.30 2fv4A16 GLN 146 HB3 0.11 -0.28 0.28 -0.04 2.02 2.09 2fv4A16 GLN 146 HG2 0.05 0.12 -0.32 -0.04 2.40 2.22 2fv4A16 GLN 146 HG3 0.05 -0.05 -0.03 -0.04 2.39 2.32 2fv4A16 GLN 146 HE21 0.04 -0.09 0.09 -0.04 6.97 6.97 2fv4A16 GLN 146 HE22 0.04 0.37 0.09 -0.04 7.69 8.15 2fv4A16 LEU 147 H 0.10 0.15 -0.28 -0.55 8.37 7.79 2fv4A16 LEU 147 HA 0.17 0.38 0.99 -0.75 4.35 5.15 2fv4A16 LEU 147 HB2 0.20 0.13 -0.12 -0.04 1.64 1.81 2fv4A16 LEU 147 HB3 0.12 -0.06 0.01 -0.04 1.64 1.67 2fv4A16 LEU 147 HG 0.21 -0.05 -0.09 -0.04 1.64 1.67 2fv4A16 LEU 147 HD13 0.16 -0.04 -0.41 -0.04 0.93 0.60 2fv4A16 LEU 147 HD23 0.30 -0.00 -0.04 -0.04 0.89 1.11 2fv4A16 ARG 148 H 0.04 0.57 0.30 -0.55 8.46 8.81 2fv4A16 ARG 148 HA 0.05 0.12 0.93 -0.75 4.34 4.68 2fv4A16 ARG 148 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 2fv4A16 ARG 148 HB3 -0.02 0.03 -0.09 -0.04 1.80 1.68 2fv4A16 ARG 148 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 2fv4A16 ARG 148 HG3 0.02 0.00 0.01 -0.04 1.67 1.67 2fv4A16 ARG 148 HD2 0.05 0.08 -0.33 -0.04 3.22 2.98 2fv4A16 ARG 148 HD3 0.05 -0.04 -0.51 -0.04 3.22 2.67 2fv4A16 VAL 149 H 0.03 0.15 0.13 -0.55 8.24 8.00 2fv4A16 VAL 149 HA -0.06 0.14 0.76 -0.75 4.13 4.21 2fv4A16 VAL 149 HB 0.01 -0.01 0.18 -0.04 2.12 2.26 2fv4A16 VAL 149 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 2fv4A16 VAL 149 HG23 0.10 -0.01 -0.08 -0.04 0.95 0.92 2fv4A16 LEU 150 H -0.16 0.53 0.23 -0.55 8.37 8.42 2fv4A16 LEU 150 HA -0.10 0.20 0.91 -0.75 4.35 4.60 2fv4A16 LEU 150 HB2 -0.16 0.13 0.16 -0.04 1.64 1.73 2fv4A16 LEU 150 HB3 -0.15 -0.02 0.03 -0.04 1.64 1.46 2fv4A16 LEU 150 HG -0.15 -0.02 -0.09 -0.04 1.64 1.34 2fv4A16 LEU 150 HD13 -0.10 0.02 -0.02 -0.04 0.93 0.79 2fv4A16 LEU 150 HD23 -0.08 0.08 -0.50 -0.04 0.89 0.35 2fv4A16 PRO 151 HA -0.19 0.08 0.66 -0.51 4.44 4.48 2fv4A16 PRO 151 HB2 -0.13 0.08 0.03 -0.04 2.28 2.23 2fv4A16 PRO 151 HB3 -0.18 -0.01 0.15 -0.04 2.02 1.94 2fv4A16 PRO 151 HG2 -0.07 0.02 0.08 -0.04 2.03 2.02 2fv4A16 PRO 151 HG3 -0.08 0.00 0.04 -0.04 2.03 1.95 2fv4A16 PRO 151 HD2 -0.08 0.09 0.21 -0.04 3.68 3.86 2fv4A16 PRO 151 HD3 -0.08 0.25 -0.16 -0.04 3.65 3.61 2fv4A16 GLY 152 H -0.17 0.61 0.25 -0.55 8.43 8.58 2fv4A16 GLY 152 HA2 -0.09 0.11 0.47 -0.51 4.01 3.99 2fv4A16 GLY 152 HA3 -0.09 -0.04 0.27 -0.51 4.01 3.64 2fv4A16 ALA 153 H -0.05 0.08 0.09 -0.55 8.40 7.98 2fv4A16 ALA 153 HA -0.03 0.12 0.37 -0.75 4.34 4.04 2fv4A16 ALA 153 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2fv4A16 SER 154 H -0.00 0.19 0.16 -0.55 8.46 8.26 2fv4A16 SER 154 HA 0.07 0.12 0.55 -0.75 4.49 4.48 2fv4A16 SER 154 HB2 0.02 0.00 0.07 -0.04 3.95 4.00 2fv4A16 SER 154 HB3 0.05 0.05 0.13 -0.04 3.93 4.12 2fv4A16 ASP 155 H 0.01 -0.02 -0.56 -0.55 8.40 7.28 2fv4A16 ASP 155 HA 0.01 0.08 0.33 -0.75 4.63 4.29 2fv4A16 ASP 155 HB2 0.00 -0.04 0.05 -0.04 2.71 2.68 2fv4A16 ASP 155 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.61 2fv4A16 VAL 156 H 0.03 0.02 -0.39 -0.55 8.24 7.34 2fv4A16 VAL 156 HA 0.03 0.17 0.63 -0.75 4.13 4.21 2fv4A16 VAL 156 HB 0.02 -0.00 -0.21 -0.04 2.12 1.89 2fv4A16 VAL 156 HG13 0.02 0.01 -0.19 -0.04 0.97 0.76 2fv4A16 VAL 156 HG23 0.02 0.00 0.10 -0.04 0.95 1.03 2fv4A16 HIS 157 H 0.07 -0.11 -0.18 -0.55 8.41 7.65 2fv4A16 HIS 157 HA -0.02 0.03 0.36 -0.75 4.63 4.25 2fv4A16 HIS 157 HB2 -0.02 -0.03 -0.38 -0.04 3.26 2.78 2fv4A16 HIS 157 HB3 -0.03 0.10 0.09 -0.04 3.20 3.32 2fv4A16 HIS 157 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 2fv4A16 HIS 157 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.64 2fv4A16 ASP 158 H -0.42 0.22 0.14 -0.55 8.40 7.80 2fv4A16 ASP 158 HA -0.07 0.12 0.45 -0.75 4.63 4.37 2fv4A16 ASP 158 HB2 -0.04 0.18 -0.43 -0.04 2.71 2.38 2fv4A16 ASP 158 HB3 -0.09 -0.15 -0.11 -0.04 2.70 2.31 2fv4A16 VAL 159 H -0.11 0.30 0.12 -0.55 8.24 8.00 2fv4A16 VAL 159 HA -0.26 0.11 0.91 -0.75 4.13 4.13 2fv4A16 VAL 159 HB -0.17 0.13 0.21 -0.04 2.12 2.25 2fv4A16 VAL 159 HG13 -0.94 -0.01 -0.16 -0.04 0.97 -0.19 2fv4A16 VAL 159 HG23 -0.16 -0.01 -0.08 -0.04 0.95 0.67 2fv4A16 ARG 160 H -0.28 0.40 0.03 -0.55 8.46 8.06 2fv4A16 ARG 160 HA -0.12 0.12 0.91 -0.75 4.34 4.49 2fv4A16 ARG 160 HB2 -0.16 0.12 0.21 -0.04 1.90 2.03 2fv4A16 ARG 160 HB3 -0.05 -0.00 -0.09 -0.04 1.80 1.62 2fv4A16 ARG 160 HG2 -0.02 -0.06 -0.19 -0.04 1.67 1.35 2fv4A16 ARG 160 HG3 -0.12 -0.01 -0.19 -0.04 1.67 1.30 2fv4A16 ARG 160 HD2 -0.11 -0.00 -0.11 -0.04 3.22 2.95 2fv4A16 ARG 160 HD3 -0.07 -0.08 -0.12 -0.04 3.22 2.90 2fv4A16 PHE 161 H -0.05 0.54 0.27 -0.55 8.34 8.55 2fv4A16 PHE 161 HA -0.07 0.11 0.70 -0.75 4.62 4.61 2fv4A16 PHE 161 HB2 0.07 -0.01 0.24 -0.04 3.15 3.40 2fv4A16 PHE 161 HB3 0.06 0.02 0.01 -0.04 3.06 3.11 2fv4A16 PHE 161 HD2 0.13 0.12 0.02 -0.04 7.28 7.51 2fv4A16 PHE 161 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 2fv4A16 PHE 161 HZ 0.08 -0.01 -0.04 -0.04 7.32 7.30 2fv4A16 VAL 162 H -0.10 0.50 0.37 -0.55 8.24 8.45 2fv4A16 VAL 162 HA -0.22 0.21 0.98 -0.75 4.13 4.34 2fv4A16 VAL 162 HB -0.07 -0.11 0.12 -0.04 2.12 2.02 2fv4A16 VAL 162 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 2fv4A16 VAL 162 HG23 -0.14 0.04 -0.11 -0.04 0.95 0.71 2fv4A16 PHE 163 H -0.30 0.94 0.41 -0.55 8.34 8.83 2fv4A16 PHE 163 HA 0.10 0.35 1.00 -0.75 4.62 5.32 2fv4A16 PHE 163 HB2 0.11 -0.01 0.16 -0.04 3.15 3.36 2fv4A16 PHE 163 HB3 0.07 -0.01 0.03 -0.04 3.06 3.11 2fv4A16 PHE 163 HD2 0.10 0.06 -0.19 -0.04 7.28 7.21 2fv4A16 PHE 163 HE2 0.10 -0.07 -0.16 -0.04 7.38 7.20 2fv4A16 PHE 163 HZ 0.14 -0.05 -0.05 -0.04 7.32 7.32 2fv4A16 GLY 164 H 0.17 0.70 0.23 -0.55 8.43 8.98 2fv4A16 GLY 164 HA2 0.09 -0.03 0.26 -0.51 4.01 3.82 2fv4A16 GLY 164 HA3 0.09 -0.04 0.37 -0.51 4.01 3.93 2fv4A16 ASP 165 H 0.09 0.07 0.04 -0.55 8.40 8.06 2fv4A16 ASP 165 HA 0.06 -0.03 0.35 -0.75 4.63 4.26 2fv4A16 ASP 165 HB2 0.13 0.27 -0.12 -0.04 2.71 2.95 2fv4A16 ASP 165 HB3 0.07 0.01 0.11 -0.04 2.70 2.86 2fv4A16 ASP 166 H 0.10 0.30 0.35 -0.55 8.40 8.60 2fv4A16 ASP 166 HA 0.07 0.02 0.50 -0.75 4.63 4.47 2fv4A16 ASP 166 HB2 0.05 0.11 -0.24 -0.04 2.71 2.59 2fv4A16 ASP 166 HB3 0.05 0.02 -0.08 -0.04 2.70 2.65 2fv4A16 SER 167 H 0.07 0.11 0.15 -0.55 8.46 8.25 2fv4A16 SER 167 HA 0.10 -0.05 0.37 -0.75 4.49 4.16 2fv4A16 SER 167 HB2 0.08 -0.11 -0.40 -0.04 3.95 3.48 2fv4A16 SER 167 HB3 0.13 0.23 0.17 -0.04 3.93 4.41 2fv4A16 ARG 168 H 0.13 -0.06 -0.64 -0.55 8.46 7.33 2fv4A16 ARG 168 HA 0.17 0.01 0.32 -0.75 4.34 4.09 2fv4A16 ARG 168 HB2 0.12 -0.12 -0.41 -0.04 1.90 1.46 2fv4A16 ARG 168 HB3 0.29 0.05 0.18 -0.04 1.80 2.29 2fv4A16 ARG 168 HG2 -0.10 -0.05 -0.06 -0.04 1.67 1.42 2fv4A16 ARG 168 HG3 0.02 0.02 -0.07 -0.04 1.67 1.60 2fv4A16 ARG 168 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.16 2fv4A16 ARG 168 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.06 2fv4A16 CYS 169 H 0.28 0.33 0.19 -0.55 8.50 8.76 2fv4A16 CYS 169 HA 0.26 0.48 1.15 -0.75 4.58 5.73 2fv4A16 CYS 169 HB2 0.33 0.02 0.20 -0.04 2.97 3.47 2fv4A16 CYS 169 HB3 0.34 -0.15 0.09 -0.04 2.97 3.20 2fv4A16 TRP 170 H -0.21 0.56 0.30 -0.55 7.97 8.07 2fv4A16 TRP 170 HA -0.39 0.21 0.87 -0.75 4.62 4.56 2fv4A16 TRP 170 HB2 -0.16 0.06 -0.10 -0.04 3.23 2.99 2fv4A16 TRP 170 HB3 -0.13 -0.02 -0.28 -0.04 3.23 2.75 2fv4A16 TRP 170 HD1 -0.02 -0.06 -0.38 -0.04 7.22 6.71 2fv4A16 TRP 170 HE1 -0.02 -0.07 -0.15 -0.04 10.20 9.92 2fv4A16 TRP 170 HE3 -0.02 -0.08 -0.48 -0.04 7.59 6.97 2fv4A16 TRP 170 HZ2 -0.28 -0.06 -0.05 -0.04 7.44 7.01 2fv4A16 TRP 170 HZ3 -0.22 0.31 0.11 -0.04 7.13 7.29 2fv4A16 TRP 170 HH2 -1.09 -0.03 0.02 -0.04 7.19 6.05 2fv4A16 ILE 171 H 0.19 0.56 0.31 -0.55 8.25 8.75 2fv4A16 ILE 171 HA 0.04 0.18 0.97 -0.75 4.18 4.62 2fv4A16 ILE 171 HB 0.19 -0.06 -0.07 -0.04 1.89 1.91 2fv4A16 ILE 171 HG12 0.20 0.06 -0.24 -0.04 1.49 1.46 2fv4A16 ILE 171 HG13 0.09 0.14 0.15 -0.04 1.21 1.54 2fv4A16 ILE 171 HG23 0.48 0.01 0.04 -0.04 0.93 1.42 2fv4A16 ILE 171 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.84 2fv4A16 GLU 172 H 0.15 0.48 0.36 -0.55 8.60 9.04 2fv4A16 GLU 172 HA 0.09 0.24 1.14 -0.75 4.29 5.00 2fv4A16 GLU 172 HB2 0.09 -0.21 0.21 -0.04 2.09 2.14 2fv4A16 GLU 172 HB3 0.04 0.05 0.02 -0.04 1.99 2.06 2fv4A16 GLU 172 HG2 0.24 0.02 -0.17 -0.04 2.34 2.39 2fv4A16 GLU 172 HG3 0.25 0.02 0.05 -0.04 2.34 2.63 2fv4A16 VAL 173 H 0.06 0.53 0.37 -0.55 8.24 8.65 2fv4A16 VAL 173 HA 0.09 0.21 0.88 -0.75 4.13 4.55 2fv4A16 VAL 173 HB 0.30 -0.05 -0.02 -0.04 2.12 2.31 2fv4A16 VAL 173 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 2fv4A16 VAL 173 HG23 0.26 0.05 -0.39 -0.04 0.95 0.83 2fv4A16 ALA 174 H 0.05 0.24 0.25 -0.55 8.40 8.38 2fv4A16 ALA 174 HA 0.03 -0.05 0.79 -0.75 4.34 4.35 2fv4A16 ALA 174 HB3 0.02 0.06 0.14 -0.04 1.41 1.59 2fv4A16 MET 175 H 0.07 0.02 0.14 -0.55 8.47 8.14 2fv4A16 MET 175 HA 0.07 0.00 0.32 -0.75 4.52 4.16 2fv4A16 MET 175 HB2 0.08 0.04 0.07 -0.04 2.15 2.30 2fv4A16 MET 175 HB3 0.09 -0.09 0.15 -0.04 2.03 2.13 2fv4A16 MET 175 HG2 0.10 0.00 0.06 -0.04 2.63 2.76 2fv4A16 MET 175 HG3 0.10 -0.01 0.04 -0.04 2.56 2.64 2fv4A16 MET 175 HE3 0.21 -0.00 -0.03 -0.04 2.10 2.24 2fv4A16 HIS 176 H 0.13 -0.02 0.12 -0.55 8.41 8.09 2fv4A16 HIS 176 HA -0.01 0.06 0.33 -0.75 4.63 4.26 2fv4A16 HIS 176 HB2 -0.00 -0.02 0.14 -0.04 3.26 3.34 2fv4A16 HIS 176 HB3 -0.00 -0.03 0.01 -0.04 3.20 3.14 2fv4A16 HIS 176 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.84 2fv4A16 HIS 176 HE1 -0.00 0.02 0.02 -0.04 7.75 7.74 2fv4A16 GLY 177 H -1.05 0.02 0.11 -0.55 8.43 6.96 2fv4A16 GLY 177 HA2 -0.36 -0.03 0.32 -0.51 4.01 3.43 2fv4A16 GLY 177 HA3 -0.19 0.11 0.63 -0.51 4.01 4.05 2fv4A16 ASP 178 H -0.23 0.02 0.12 -0.55 8.40 7.77 2fv4A16 ASP 178 HA -0.48 -0.03 0.34 -0.75 4.63 3.70 2fv4A16 ASP 178 HB2 -0.12 -0.01 -0.11 -0.04 2.71 2.42 2fv4A16 ASP 178 HB3 -0.13 0.28 0.08 -0.04 2.70 2.89 2fv4A16 HIS 179 H -0.14 0.18 0.21 -0.55 8.41 8.12 2fv4A16 HIS 179 HA -0.03 0.14 0.69 -0.75 4.63 4.68 2fv4A16 HIS 179 HB2 -0.01 0.02 -0.07 -0.04 3.26 3.16 2fv4A16 HIS 179 HB3 -0.01 -0.07 0.13 -0.04 3.20 3.21 2fv4A16 HIS 179 HD2 -0.01 0.00 -0.10 -0.04 6.97 6.82 2fv4A16 HIS 179 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.61 2fv4A16 VAL 180 H 0.10 0.09 0.13 -0.55 8.24 8.02 2fv4A16 VAL 180 HA 0.03 0.11 0.60 -0.75 4.13 4.11 2fv4A16 VAL 180 HB 0.03 -0.03 0.18 -0.04 2.12 2.26 2fv4A16 VAL 180 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2fv4A16 VAL 180 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2fv4A16 ILE 181 H 0.03 0.26 0.33 -0.55 8.25 8.32 2fv4A16 ILE 181 HA 0.03 0.10 0.65 -0.75 4.18 4.22 2fv4A16 ILE 181 HB 0.05 0.06 -0.27 -0.04 1.89 1.70 2fv4A16 ILE 181 HG12 0.03 -0.02 -0.13 -0.04 1.49 1.34 2fv4A16 ILE 181 HG13 0.04 -0.02 0.11 -0.04 1.21 1.29 2fv4A16 ILE 181 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 2fv4A16 ILE 181 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 2fv4A16 GLY 182 H 0.04 0.15 0.16 -0.55 8.43 8.24 2fv4A16 GLY 182 HA2 0.06 -0.06 0.30 -0.51 4.01 3.80 2fv4A16 GLY 182 HA3 0.06 0.40 0.78 -0.51 4.01 4.74 2fv4A16 ASN 183 H 0.09 0.11 0.29 -0.55 8.53 8.47 2fv4A16 ASN 183 HA 0.03 0.19 0.83 -0.75 4.76 5.06 2fv4A16 ASN 183 HB2 0.05 0.03 0.14 -0.04 2.88 3.06 2fv4A16 ASN 183 HB3 0.08 -0.03 -0.14 -0.04 2.79 2.66 2fv4A16 ASN 183 HD21 0.07 0.06 -0.10 -0.04 7.03 7.03 2fv4A16 ASN 183 HD22 0.14 0.03 -0.24 -0.04 7.74 7.62 2fv4A16 SER 184 H -0.03 0.21 0.22 -0.55 8.46 8.31 2fv4A16 SER 184 HA -0.09 0.16 1.08 -0.75 4.49 4.89 2fv4A16 SER 184 HB2 -0.02 0.00 -0.01 -0.04 3.95 3.88 2fv4A16 SER 184 HB3 -0.07 -0.02 0.14 -0.04 3.93 3.95 2fv4A16 HIS 185 H -0.35 0.45 0.21 -0.55 8.41 8.17 2fv4A16 HIS 185 HA -0.42 0.12 0.79 -0.75 4.63 4.36 2fv4A16 HIS 185 HB2 -1.33 -0.09 -0.15 -0.04 3.26 1.66 2fv4A16 HIS 185 HB3 -2.91 -0.05 0.31 -0.04 3.20 0.51 2fv4A16 HIS 185 HD2 -0.15 -0.06 0.01 -0.04 6.97 6.73 2fv4A16 HIS 185 HE1 0.09 0.02 0.04 -0.04 7.75 7.86 2fv4A16 PRO 186 HA 0.01 0.13 0.60 -0.51 4.44 4.67 2fv4A16 PRO 186 HB2 -0.05 -0.01 0.13 -0.04 2.28 2.31 2fv4A16 PRO 186 HB3 -0.03 0.04 0.03 -0.04 2.02 2.03 2fv4A16 PRO 186 HG2 -0.10 -0.11 -0.00 -0.04 2.03 1.77 2fv4A16 PRO 186 HG3 -0.08 0.01 -0.00 -0.04 2.03 1.92 2fv4A16 PRO 186 HD2 -0.27 0.17 -0.07 -0.04 3.68 3.47 2fv4A16 PRO 186 HD3 -0.19 0.01 -0.35 -0.04 3.65 3.06 2fv4A16 ALA 187 H -0.09 -0.07 0.04 -0.55 8.40 7.74 2fv4A16 ALA 187 HA -0.07 0.15 0.55 -0.75 4.34 4.22 2fv4A16 ALA 187 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 2fv4A16 LEU 188 H -0.05 0.12 0.04 -0.55 8.37 7.94 2fv4A16 LEU 188 HA -0.06 0.02 0.53 -0.75 4.35 4.09 2fv4A16 LEU 188 HB2 -0.03 0.19 -0.07 -0.04 1.64 1.69 2fv4A16 LEU 188 HB3 -0.02 0.08 0.11 -0.04 1.64 1.76 2fv4A16 LEU 188 HG -0.03 -0.08 -0.05 -0.04 1.64 1.43 2fv4A16 LEU 188 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 2fv4A16 LEU 188 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.86 2fv4A16 ASP 189 H -0.06 0.12 -0.02 -0.55 8.40 7.89 2fv4A16 ASP 189 HA -0.03 0.08 0.38 -0.75 4.63 4.31 2fv4A16 ASP 189 HB2 -0.03 -0.04 -0.42 -0.04 2.71 2.17 2fv4A16 ASP 189 HB3 -0.03 -0.15 0.08 -0.04 2.70 2.57 2fv4A16 PRO 190 HA -0.03 0.10 0.45 -0.51 4.44 4.45 2fv4A16 PRO 190 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 2fv4A16 PRO 190 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 2fv4A16 PRO 190 HG2 -0.02 0.09 0.10 -0.04 2.03 2.16 2fv4A16 PRO 190 HG3 -0.03 0.10 0.10 -0.04 2.03 2.17 2fv4A16 PRO 190 HD2 -0.02 0.15 0.19 -0.04 3.68 3.96 2fv4A16 PRO 190 HD3 -0.03 0.14 0.17 -0.04 3.65 3.89 2fv4A16 LYS 191 H -0.01 0.20 -0.15 -0.55 8.42 7.90 2fv4A16 LYS 191 HA 0.01 0.00 0.31 -0.75 4.32 3.88 2fv4A16 LYS 191 HB2 -0.01 0.07 -0.05 -0.04 1.87 1.84 2fv4A16 LYS 191 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 2fv4A16 LYS 191 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 2fv4A16 LYS 191 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 2fv4A16 LYS 191 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 2fv4A16 LYS 191 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2fv4A16 LYS 191 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 2fv4A16 LYS 191 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2fv4A16 SER 192 H -0.02 0.24 -1.29 -0.55 8.46 6.85 2fv4A16 SER 192 HA -0.01 0.06 0.36 -0.75 4.49 4.15 2fv4A16 SER 192 HB2 -0.02 0.00 0.01 -0.04 3.95 3.90 2fv4A16 SER 192 HB3 -0.03 0.07 0.07 -0.04 3.93 4.00 2fv4A16 ARG 193 H -0.01 0.18 0.10 -0.55 8.46 8.17 2fv4A16 ARG 193 HA 0.01 0.03 0.30 -0.75 4.34 3.92 2fv4A16 ARG 193 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 2fv4A16 ARG 193 HB3 -0.01 0.02 0.04 -0.04 1.80 1.82 2fv4A16 ARG 193 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.49 2fv4A16 ARG 193 HG3 0.01 0.02 0.01 -0.04 1.67 1.66 2fv4A16 ARG 193 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.08 2fv4A16 ARG 193 HD3 -0.00 0.01 -0.09 -0.04 3.22 3.10 2fv4A16 ALA 194 H 0.01 0.29 -0.68 -0.55 8.40 7.47 2fv4A16 ALA 194 HA 0.03 0.04 0.41 -0.75 4.34 4.06 2fv4A16 ALA 194 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 2fv4A16 THR 195 H 0.05 0.45 0.14 -0.55 8.28 8.37 2fv4A16 THR 195 HA 0.11 -0.05 0.35 -0.75 4.39 4.04 2fv4A16 THR 195 HB 0.02 0.13 0.13 -0.04 4.32 4.57 2fv4A16 THR 195 HG23 0.03 -0.03 -0.01 -0.04 1.22 1.17 2fv4A16 LEU 196 H 0.03 0.72 -0.44 -0.55 8.37 8.13 2fv4A16 LEU 196 HA 0.05 -0.02 0.34 -0.75 4.35 3.96 2fv4A16 LEU 196 HB2 0.02 0.12 -0.11 -0.04 1.64 1.63 2fv4A16 LEU 196 HB3 0.01 0.05 -0.05 -0.04 1.64 1.61 2fv4A16 LEU 196 HG 0.07 -0.01 -0.12 -0.04 1.64 1.53 2fv4A16 LEU 196 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 2fv4A16 LEU 196 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.85 2fv4A16 GLU 197 H -0.02 0.59 -0.14 -0.55 8.60 8.49 2fv4A16 GLU 197 HA -0.09 -0.02 0.44 -0.75 4.29 3.87 2fv4A16 GLU 197 HB2 -0.17 0.14 0.30 -0.04 2.09 2.33 2fv4A16 GLU 197 HB3 -0.21 -0.07 0.02 -0.04 1.99 1.68 2fv4A16 GLU 197 HG2 -0.05 0.07 0.11 -0.04 2.34 2.43 2fv4A16 GLU 197 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.22 2fv4A16 HIS 198 H -0.09 0.52 0.01 -0.55 8.41 8.31 2fv4A16 HIS 198 HA -0.00 -0.00 0.32 -0.75 4.63 4.19 2fv4A16 HIS 198 HB2 -0.00 0.06 0.04 -0.04 3.26 3.32 2fv4A16 HIS 198 HB3 0.00 -0.02 -0.02 -0.04 3.20 3.12 2fv4A16 HIS 198 HD2 -0.00 -0.01 -0.16 -0.04 6.97 6.76 2fv4A16 HIS 198 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 2fv4A16 VAL 199 H 0.08 0.52 -0.57 -0.55 8.24 7.72 2fv4A16 VAL 199 HA 0.06 -0.03 0.37 -0.75 4.13 3.78 2fv4A16 VAL 199 HB 0.06 0.19 0.20 -0.04 2.12 2.53 2fv4A16 VAL 199 HG13 0.08 -0.04 -0.23 -0.04 0.97 0.74 2fv4A16 VAL 199 HG23 0.05 -0.06 -0.04 -0.04 0.95 0.86 2fv4A16 LEU 200 H -0.00 0.60 -0.02 -0.55 8.37 8.41 2fv4A16 LEU 200 HA 0.02 -0.10 0.37 -0.75 4.35 3.90 2fv4A16 LEU 200 HB2 -0.15 0.18 0.18 -0.04 1.64 1.81 2fv4A16 LEU 200 HB3 -0.12 0.04 -0.03 -0.04 1.64 1.49 2fv4A16 LEU 200 HG -0.09 -0.10 -0.00 -0.04 1.64 1.40 2fv4A16 LEU 200 HD13 -0.85 0.01 -0.02 -0.04 0.93 0.03 2fv4A16 LEU 200 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 2fv4A16 THR 201 H -0.02 0.55 -0.13 -0.55 8.28 8.13 2fv4A16 THR 201 HA -0.01 0.04 0.47 -0.75 4.39 4.13 2fv4A16 THR 201 HB -0.00 -0.03 0.05 -0.04 4.32 4.29 2fv4A16 THR 201 HG23 -0.06 0.00 -0.04 -0.04 1.22 1.08 2fv4A16 VAL 202 H 0.03 0.41 -0.33 -0.55 8.24 7.80 2fv4A16 VAL 202 HA 0.03 0.10 0.71 -0.75 4.13 4.21 2fv4A16 VAL 202 HB 0.05 0.05 0.12 -0.04 2.12 2.30 2fv4A16 VAL 202 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 2fv4A16 VAL 202 HG23 0.09 -0.10 -0.02 -0.04 0.95 0.88 2fv4A16 GLN 203 H 0.03 0.70 0.11 -0.55 8.47 8.76 2fv4A16 GLN 203 HA 0.02 0.14 0.66 -0.75 4.36 4.42 2fv4A16 GLN 203 HB2 0.04 0.28 0.16 -0.04 2.15 2.59 2fv4A16 GLN 203 HB3 0.03 -0.24 0.02 -0.04 2.02 1.79 2fv4A16 GLN 203 HG2 0.02 0.03 -0.02 -0.04 2.40 2.40 2fv4A16 GLN 203 HG3 0.02 -0.04 0.02 -0.04 2.39 2.36 2fv4A16 GLN 203 HE21 0.01 0.05 0.00 -0.04 6.97 6.99 2fv4A16 GLN 203 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 2fv4A16 GLY 204 H 0.02 0.36 -0.11 -0.55 8.43 8.16 2fv4A16 GLY 204 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 2fv4A16 GLY 204 HA3 0.01 0.12 0.38 -0.51 4.01 4.01 2fv4A16 ASP 205 H 0.03 0.04 -0.91 -0.55 8.40 7.02 2fv4A16 ASP 205 HA 0.03 0.22 0.84 -0.75 4.63 4.95 2fv4A16 ASP 205 HB2 0.02 0.19 0.03 -0.04 2.71 2.91 2fv4A16 ASP 205 HB3 0.03 -0.04 0.18 -0.04 2.70 2.83 2fv4A16 LEU 206 H 0.06 0.43 -0.05 -0.55 8.37 8.27 2fv4A16 LEU 206 HA 0.29 0.05 0.27 -0.75 4.35 4.21 2fv4A16 LEU 206 HB2 0.29 0.01 0.11 -0.04 1.64 2.01 2fv4A16 LEU 206 HB3 0.10 0.09 0.10 -0.04 1.64 1.90 2fv4A16 LEU 206 HG 0.06 -0.11 -0.10 -0.04 1.64 1.45 2fv4A16 LEU 206 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.79 2fv4A16 LEU 206 HD23 0.05 0.03 0.02 -0.04 0.89 0.94 2fv4A16 ALA 207 H 0.04 -0.04 -1.16 -0.55 8.40 6.68 2fv4A16 ALA 207 HA -0.08 0.11 0.53 -0.75 4.34 4.15 2fv4A16 ALA 207 HB3 -0.03 0.02 0.02 -0.04 1.41 1.39 2fv4A16 ALA 208 H 0.01 0.36 0.07 -0.55 8.40 8.30 2fv4A16 ALA 208 HA -0.04 0.05 0.42 -0.75 4.34 4.03 2fv4A16 ALA 208 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2fv4A16 PHE 209 H 0.08 0.17 -0.76 -0.55 8.34 7.29 2fv4A16 PHE 209 HA -0.04 0.13 0.51 -0.75 4.62 4.47 2fv4A16 PHE 209 HB2 -0.03 0.04 -0.01 -0.04 3.15 3.11 2fv4A16 PHE 209 HB3 -0.03 -0.02 0.01 -0.04 3.06 2.98 2fv4A16 PHE 209 HD2 -0.06 -0.02 -0.07 -0.04 7.28 7.10 2fv4A16 PHE 209 HE2 -0.12 0.00 -0.05 -0.04 7.38 7.18 2fv4A16 PHE 209 HZ -0.22 0.02 -0.03 -0.04 7.32 7.05 2fv4A16 LEU 210 H -1.66 0.38 0.07 -0.55 8.37 6.61 2fv4A16 LEU 210 HA -0.88 0.04 0.38 -0.75 4.35 3.13 2fv4A16 LEU 210 HB2 -1.31 0.02 0.14 -0.04 1.64 0.45 2fv4A16 LEU 210 HB3 -0.52 0.05 0.06 -0.04 1.64 1.18 2fv4A16 LEU 210 HG -0.30 -0.01 -0.00 -0.04 1.64 1.29 2fv4A16 LEU 210 HD13 -0.30 -0.01 0.00 -0.04 0.93 0.59 2fv4A16 LEU 210 HD23 -0.17 0.01 -0.01 -0.04 0.89 0.68 2fv4A16 VAL 211 H -0.30 0.39 -0.42 -0.55 8.24 7.35 2fv4A16 VAL 211 HA -0.15 0.05 0.42 -0.75 4.13 3.69 2fv4A16 VAL 211 HB -0.10 0.01 0.11 -0.04 2.12 2.10 2fv4A16 VAL 211 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 2fv4A16 VAL 211 HG23 -0.11 -0.06 0.02 -0.04 0.95 0.75 2fv4A16 VAL 212 H -0.11 0.41 -0.27 -0.55 8.24 7.72 2fv4A16 VAL 212 HA -0.06 -0.01 0.43 -0.75 4.13 3.74 2fv4A16 VAL 212 HB -0.00 0.14 0.19 -0.04 2.12 2.41 2fv4A16 VAL 212 HG13 -0.01 -0.04 -0.03 -0.04 0.97 0.85 2fv4A16 VAL 212 HG23 -0.02 -0.06 0.09 -0.04 0.95 0.91 2fv4A16 ALA 213 H -0.15 0.57 -0.30 -0.55 8.40 7.97 2fv4A16 ALA 213 HA -0.09 -0.02 0.34 -0.75 4.34 3.82 2fv4A16 ALA 213 HB3 -0.15 0.04 0.03 -0.04 1.41 1.28 2fv4A16 ARG 214 H -0.18 0.54 -0.25 -0.55 8.46 8.01 2fv4A16 ARG 214 HA -0.20 0.05 0.43 -0.75 4.34 3.86 2fv4A16 ARG 214 HB2 -0.14 0.04 0.14 -0.04 1.90 1.90 2fv4A16 ARG 214 HB3 -0.11 0.10 0.20 -0.04 1.80 1.94 2fv4A16 ARG 214 HG2 -0.07 -0.04 -0.20 -0.04 1.67 1.32 2fv4A16 ARG 214 HG3 -0.08 0.00 0.03 -0.04 1.67 1.58 2fv4A16 ARG 214 HD2 -0.06 0.02 0.02 -0.04 3.22 3.15 2fv4A16 ARG 214 HD3 -0.06 -0.02 0.00 -0.04 3.22 3.10 2fv4A16 ASP 215 H -0.09 0.49 -0.05 -0.55 8.40 8.20 2fv4A16 ASP 215 HA -0.05 0.01 0.38 -0.75 4.63 4.21 2fv4A16 ASP 215 HB2 -0.05 0.07 0.12 -0.04 2.71 2.81 2fv4A16 ASP 215 HB3 -0.04 -0.04 0.04 -0.04 2.70 2.62 2fv4A16 MET 216 H -0.09 0.56 -0.45 -0.55 8.47 7.95 2fv4A16 MET 216 HA -0.05 -0.03 0.37 -0.75 4.52 4.06 2fv4A16 MET 216 HB2 -0.06 0.15 0.09 -0.04 2.15 2.29 2fv4A16 MET 216 HB3 -0.10 0.12 0.06 -0.04 2.03 2.07 2fv4A16 MET 216 HG2 -0.04 -0.09 -0.06 -0.04 2.63 2.39 2fv4A16 MET 216 HG3 -0.04 -0.03 0.02 -0.04 2.56 2.47 2fv4A16 MET 216 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.97 2fv4A16 LEU 217 H -0.14 0.50 -0.26 -0.55 8.37 7.92 2fv4A16 LEU 217 HA -0.08 -0.04 0.37 -0.75 4.35 3.85 2fv4A16 LEU 217 HB2 -0.21 0.16 0.26 -0.04 1.64 1.80 2fv4A16 LEU 217 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 2fv4A16 LEU 217 HG -0.35 -0.00 -0.01 -0.04 1.64 1.24 2fv4A16 LEU 217 HD13 0.09 -0.01 0.01 -0.04 0.93 0.97 2fv4A16 LEU 217 HD23 -0.59 0.01 -0.05 -0.04 0.89 0.23 2fv4A16 LEU 218 H -0.06 0.48 -0.21 -0.55 8.37 8.03 2fv4A16 LEU 218 HA -0.01 -0.02 0.37 -0.75 4.35 3.93 2fv4A16 LEU 218 HB2 -0.04 0.17 0.21 -0.04 1.64 1.94 2fv4A16 LEU 218 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2fv4A16 LEU 218 HG -0.02 -0.03 0.02 -0.04 1.64 1.56 2fv4A16 LEU 218 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2fv4A16 LEU 218 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 2fv4A16 ALA 219 H -0.03 0.45 -0.22 -0.55 8.40 8.05 2fv4A16 ALA 219 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 2fv4A16 ALA 219 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.41 2fv4A16 SER 220 H -0.02 0.36 -0.71 -0.55 8.46 7.53 2fv4A16 SER 220 HA -0.02 -0.09 0.42 -0.75 4.49 4.06 2fv4A16 SER 220 HB2 -0.02 0.08 0.15 -0.04 3.95 4.13 2fv4A16 SER 220 HB3 0.01 0.08 -0.09 -0.04 3.93 3.89 2fv4A16 LEU 221 H 0.00 0.39 -0.16 -0.55 8.37 8.05 2fv4A16 LEU 221 HA 0.02 0.10 0.43 -0.75 4.35 4.15 2fv4A16 LEU 221 HB2 0.02 0.03 0.08 -0.04 1.64 1.72 2fv4A16 LEU 221 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 2fv4A16 LEU 221 HG 0.03 -0.02 0.00 -0.04 1.64 1.61 2fv4A16 LEU 221 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 2fv4A16 LEU 221 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79