============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 1 0.900 21.022 64.244 -18.075 -99.200 -91.000 PHE 9 1.000 13.035 68.247 0.157 -99.200 -91.000 TYR 11 0.840 7.592 69.493 2.219 -99.200 -91.000 TYR 13 0.840 2.653 71.237 5.706 -99.200 -91.000 TYR 19 0.840 -9.626 74.896 8.169 -99.200 -91.000 TYR 20 0.840 -6.869 79.554 15.487 -99.200 -91.000 TRP 22 1.040 -8.340 72.580 17.757 -99.200 -91.000 TRP6 22 1.020 -9.156 73.852 19.569 -99.200 -91.000 TRP 30 1.040 -6.592 67.351 19.831 -99.200 -91.000 TRP6 30 1.020 -8.469 68.229 18.689 -99.200 -91.000 PHE 31 1.000 0.529 65.165 12.486 -99.200 -91.000 TYR 42 0.840 -1.663 49.552 12.232 -99.200 -91.000 PHE 48 1.000 5.782 58.064 7.111 -99.200 -91.000 HIS 50 0.900 -1.340 52.057 1.782 -99.200 -91.000 PHE 63 1.000 -7.343 63.060 19.399 -99.200 -91.000 PHE 66 1.000 -15.877 71.272 27.942 -99.200 -91.000 PHE 68 1.000 -15.094 76.242 31.209 -99.200 -91.000 PHE 72 1.000 -10.827 80.279 19.733 -99.200 -91.000 HIS 73 0.900 -18.075 73.158 23.230 -99.200 -91.000 TYR 90 0.840 6.963 48.930 2.152 -99.200 -91.000 PHE 91 1.000 9.435 54.718 8.905 -99.200 -91.000 TYR 92 0.840 8.731 46.073 6.678 -99.200 -91.000 HIS 93 0.900 17.100 45.833 6.867 -99.200 -91.000 HIS 94 0.900 12.496 41.551 2.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h5iB1 HIS 185 HA 0.00 -0.04 0.17 -0.75 4.63 4.00 2h5iB1 HIS 185 HB2 0.00 -0.02 0.06 -0.04 3.26 3.27 2h5iB1 HIS 185 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 2h5iB1 HIS 185 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 2h5iB1 HIS 185 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2h5iB1 LYS 186 H -0.03 0.23 0.14 -0.55 8.42 8.20 2h5iB1 LYS 186 HA -0.14 0.18 0.85 -0.75 4.32 4.45 2h5iB1 LYS 186 HB2 -0.14 -0.04 -0.03 -0.04 1.87 1.62 2h5iB1 LYS 186 HB3 -0.12 0.04 0.10 -0.04 1.79 1.76 2h5iB1 LYS 186 HG2 -0.42 0.09 -0.08 -0.04 1.46 1.01 2h5iB1 LYS 186 HG3 -0.97 -0.03 -0.15 -0.04 1.46 0.26 2h5iB1 LYS 186 HD2 -0.12 0.01 0.00 -0.04 1.69 1.53 2h5iB1 LYS 186 HD3 -0.18 -0.02 -0.03 -0.04 1.68 1.41 2h5iB1 LYS 186 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 2h5iB1 LYS 186 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.84 2h5iB1 ILE 187 H -0.04 0.19 0.14 -0.55 8.25 7.99 2h5iB1 ILE 187 HA -0.00 0.19 0.73 -0.75 4.18 4.35 2h5iB1 ILE 187 HB 0.01 0.04 0.10 -0.04 1.89 1.99 2h5iB1 ILE 187 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.38 2h5iB1 ILE 187 HG13 -0.00 0.04 -0.17 -0.04 1.21 1.03 2h5iB1 ILE 187 HG23 -0.00 -0.00 -0.13 -0.04 0.93 0.75 2h5iB1 ILE 187 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 2h5iB1 PRO 188 HA 0.01 0.09 0.52 -0.51 4.44 4.55 2h5iB1 PRO 188 HB2 0.04 -0.11 0.02 -0.04 2.28 2.19 2h5iB1 PRO 188 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2h5iB1 PRO 188 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 2h5iB1 PRO 188 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 2h5iB1 PRO 188 HD2 0.02 0.09 0.20 -0.04 3.68 3.96 2h5iB1 PRO 188 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 2h5iB1 VAL 189 H 0.03 0.13 0.19 -0.55 8.24 8.04 2h5iB1 VAL 189 HA 0.06 0.18 0.46 -0.75 4.13 4.08 2h5iB1 VAL 189 HB 0.06 0.04 0.12 -0.04 2.12 2.29 2h5iB1 VAL 189 HG13 0.02 0.01 0.08 -0.04 0.97 1.03 2h5iB1 VAL 189 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.88 2h5iB1 GLU 190 H 0.05 -0.02 -0.25 -0.55 8.60 7.84 2h5iB1 GLU 190 HA 0.06 0.20 0.66 -0.75 4.29 4.46 2h5iB1 GLU 190 HB2 0.03 -0.02 0.01 -0.04 2.09 2.06 2h5iB1 GLU 190 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 2h5iB1 GLU 190 HG2 -0.00 -0.09 -0.08 -0.04 2.34 2.13 2h5iB1 GLU 190 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.28 2h5iB1 ALA 191 H 0.11 0.25 -0.35 -0.55 8.40 7.86 2h5iB1 ALA 191 HA 0.11 0.10 0.56 -0.75 4.34 4.36 2h5iB1 ALA 191 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 2h5iB1 ASP 192 H 0.06 0.54 0.24 -0.55 8.40 8.69 2h5iB1 ASP 192 HA -0.02 -0.13 0.27 -0.75 4.63 4.00 2h5iB1 ASP 192 HB2 -0.10 0.25 0.05 -0.04 2.71 2.88 2h5iB1 ASP 192 HB3 -0.10 -0.05 0.18 -0.04 2.70 2.68 2h5iB1 PHE 193 H 0.22 0.20 -0.25 -0.55 8.34 7.95 2h5iB1 PHE 193 HA -0.16 0.19 0.85 -0.75 4.62 4.75 2h5iB1 PHE 193 HB2 -0.07 0.06 0.01 -0.04 3.15 3.11 2h5iB1 PHE 193 HB3 -0.60 -0.03 -0.10 -0.04 3.06 2.28 2h5iB1 PHE 193 HD2 -0.12 0.07 -0.23 -0.04 7.28 6.96 2h5iB1 PHE 193 HE2 0.01 0.08 -0.01 -0.04 7.38 7.42 2h5iB1 PHE 193 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 2h5iB1 LEU 194 H -0.15 0.29 0.13 -0.55 8.37 8.08 2h5iB1 LEU 194 HA -0.04 0.18 0.84 -0.75 4.35 4.57 2h5iB1 LEU 194 HB2 0.02 0.00 -0.04 -0.04 1.64 1.58 2h5iB1 LEU 194 HB3 0.03 0.00 0.08 -0.04 1.64 1.71 2h5iB1 LEU 194 HG 0.07 0.00 -0.34 -0.04 1.64 1.33 2h5iB1 LEU 194 HD13 0.02 0.08 -0.12 -0.04 0.93 0.86 2h5iB1 LEU 194 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.90 2h5iB1 TYR 195 H 0.12 0.70 0.26 -0.55 8.29 8.81 2h5iB1 TYR 195 HA -0.08 0.16 0.90 -0.75 4.56 4.79 2h5iB1 TYR 195 HB2 -0.00 -0.01 0.20 -0.04 3.06 3.20 2h5iB1 TYR 195 HB3 -0.57 0.01 0.01 -0.04 2.98 2.40 2h5iB1 TYR 195 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.11 2h5iB1 TYR 195 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.74 2h5iB1 ALA 196 H 0.02 0.23 0.04 -0.55 8.40 8.14 2h5iB1 ALA 196 HA 0.09 0.14 0.87 -0.75 4.34 4.68 2h5iB1 ALA 196 HB3 0.22 0.00 0.04 -0.04 1.41 1.64 2h5iB1 TYR 197 H 0.14 0.59 0.20 -0.55 8.29 8.66 2h5iB1 TYR 197 HA -0.06 0.06 0.61 -0.75 4.56 4.41 2h5iB1 TYR 197 HB2 -0.07 0.17 0.18 -0.04 3.06 3.29 2h5iB1 TYR 197 HB3 -0.10 -0.04 0.10 -0.04 2.98 2.90 2h5iB1 TYR 197 HD2 -0.00 0.07 0.01 -0.04 7.15 7.18 2h5iB1 TYR 197 HE2 -0.05 -0.00 -0.02 -0.04 6.85 6.73 2h5iB1 SER 198 H -0.16 0.14 0.17 -0.55 8.46 8.06 2h5iB1 SER 198 HA -1.74 0.10 0.45 -0.75 4.49 2.55 2h5iB1 SER 198 HB2 -0.13 -0.08 0.08 -0.04 3.95 3.78 2h5iB1 SER 198 HB3 -0.16 -0.00 0.09 -0.04 3.93 3.82 2h5iB1 THR 199 H -0.09 0.13 -0.17 -0.55 8.28 7.60 2h5iB1 THR 199 HA -0.06 0.28 0.62 -0.75 4.39 4.47 2h5iB1 THR 199 HB -0.02 -0.15 -0.34 -0.04 4.32 3.77 2h5iB1 THR 199 HG23 -0.01 0.04 -0.28 -0.04 1.22 0.93 2h5iB1 ALA 200 H -0.10 0.15 0.15 -0.55 8.40 8.05 2h5iB1 ALA 200 HA -0.08 0.08 0.48 -0.75 4.34 4.07 2h5iB1 ALA 200 HB3 -0.19 0.02 0.08 -0.04 1.41 1.29 2h5iB1 PRO 201 HA -0.11 -0.00 0.37 -0.51 4.44 4.19 2h5iB1 PRO 201 HB2 -0.04 0.03 0.06 -0.04 2.28 2.29 2h5iB1 PRO 201 HB3 -0.11 0.01 0.09 -0.04 2.02 1.96 2h5iB1 PRO 201 HG2 -0.07 0.04 0.08 -0.04 2.03 2.04 2h5iB1 PRO 201 HG3 -0.17 0.04 0.09 -0.04 2.03 1.94 2h5iB1 PRO 201 HD2 -0.03 0.11 0.17 -0.04 3.68 3.89 2h5iB1 PRO 201 HD3 -0.09 0.12 0.21 -0.04 3.65 3.86 2h5iB1 GLY 202 H -0.07 0.10 0.17 -0.55 8.43 8.09 2h5iB1 GLY 202 HA2 -0.13 -0.03 0.34 -0.51 4.01 3.68 2h5iB1 GLY 202 HA3 -0.13 0.11 0.55 -0.51 4.01 4.03 2h5iB1 TYR 203 H 0.12 0.41 -0.16 -0.55 8.29 8.11 2h5iB1 TYR 203 HA -0.12 0.10 0.73 -0.75 4.56 4.51 2h5iB1 TYR 203 HB2 -0.03 0.09 0.02 -0.04 3.06 3.09 2h5iB1 TYR 203 HB3 0.02 0.12 0.04 -0.04 2.98 3.12 2h5iB1 TYR 203 HD2 0.01 0.09 -0.17 -0.04 7.15 7.04 2h5iB1 TYR 203 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 2h5iB1 TYR 204 H -0.01 0.10 0.14 -0.55 8.29 7.96 2h5iB1 TYR 204 HA -0.12 0.06 0.58 -0.75 4.56 4.32 2h5iB1 TYR 204 HB2 -0.19 -0.00 0.04 -0.04 3.06 2.87 2h5iB1 TYR 204 HB3 -0.45 0.04 -0.01 -0.04 2.98 2.52 2h5iB1 TYR 204 HD2 -0.13 0.01 0.04 -0.04 7.15 7.03 2h5iB1 TYR 204 HE2 -0.08 0.00 -0.00 -0.04 6.85 6.73 2h5iB1 SER 205 H -0.09 0.18 0.16 -0.55 8.46 8.17 2h5iB1 SER 205 HA -0.05 0.17 0.70 -0.75 4.49 4.55 2h5iB1 SER 205 HB2 -0.03 0.06 -0.10 -0.04 3.95 3.83 2h5iB1 SER 205 HB3 -0.07 -0.02 0.02 -0.04 3.93 3.82 2h5iB1 TRP 206 H -0.16 0.17 0.08 -0.55 7.97 7.51 2h5iB1 TRP 206 HA -0.43 0.17 0.73 -0.75 4.62 4.35 2h5iB1 TRP 206 HB2 -1.99 -0.00 0.04 -0.04 3.23 1.23 2h5iB1 TRP 206 HB3 -1.88 0.01 -0.11 -0.04 3.23 1.22 2h5iB1 TRP 206 HD1 -0.32 0.04 -0.21 -0.04 7.22 6.69 2h5iB1 TRP 206 HE1 0.03 0.07 -0.16 -0.04 10.20 10.10 2h5iB1 TRP 206 HE3 -0.24 -0.03 -0.00 -0.04 7.59 7.28 2h5iB1 TRP 206 HZ2 0.10 0.05 -0.03 -0.04 7.44 7.52 2h5iB1 TRP 206 HZ3 -0.02 -0.02 0.01 -0.04 7.13 7.06 2h5iB1 TRP 206 HH2 0.18 0.06 0.03 -0.04 7.19 7.42 2h5iB1 ARG 207 H -0.09 0.30 0.17 -0.55 8.46 8.29 2h5iB1 ARG 207 HA -0.03 -0.01 0.82 -0.75 4.34 4.36 2h5iB1 ARG 207 HB2 -0.04 -0.00 -0.14 -0.04 1.90 1.68 2h5iB1 ARG 207 HB3 -0.06 0.04 0.03 -0.04 1.80 1.76 2h5iB1 ARG 207 HG2 0.02 -0.01 -0.45 -0.04 1.67 1.20 2h5iB1 ARG 207 HG3 0.04 -0.02 -0.28 -0.04 1.67 1.37 2h5iB1 ARG 207 HD2 0.01 0.04 -0.11 -0.04 3.22 3.12 2h5iB1 ARG 207 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.07 2h5iB1 ASN 208 H 0.21 0.63 0.09 -0.55 8.53 8.92 2h5iB1 ASN 208 HA 0.20 0.17 0.92 -0.75 4.76 5.29 2h5iB1 ASN 208 HB2 0.44 0.07 0.05 -0.04 2.88 3.41 2h5iB1 ASN 208 HB3 0.26 0.06 0.17 -0.04 2.79 3.24 2h5iB1 ASN 208 HD21 0.14 0.05 0.06 -0.04 7.03 7.24 2h5iB1 ASN 208 HD22 0.27 0.06 0.06 -0.04 7.74 8.09 2h5iB1 SER 209 H 0.10 0.20 0.17 -0.55 8.46 8.39 2h5iB1 SER 209 HA 0.06 0.11 0.29 -0.75 4.49 4.19 2h5iB1 SER 209 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 2h5iB1 SER 209 HB3 0.04 0.03 0.10 -0.04 3.93 4.05 2h5iB1 LYS 210 H 0.09 -0.04 -0.22 -0.55 8.42 7.69 2h5iB1 LYS 210 HA 0.05 0.25 0.92 -0.75 4.32 4.79 2h5iB1 LYS 210 HB2 0.05 0.02 0.03 -0.04 1.87 1.92 2h5iB1 LYS 210 HB3 0.06 -0.07 0.06 -0.04 1.79 1.81 2h5iB1 LYS 210 HG2 0.05 0.04 -0.47 -0.04 1.46 1.04 2h5iB1 LYS 210 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 2h5iB1 LYS 210 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 2h5iB1 LYS 210 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 2h5iB1 LYS 210 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2h5iB1 LYS 210 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 2h5iB1 ASP 211 H 0.11 -0.05 -0.06 -0.55 8.40 7.86 2h5iB1 ASP 211 HA 0.07 0.24 0.73 -0.75 4.63 4.93 2h5iB1 ASP 211 HB2 0.18 0.02 -0.02 -0.04 2.71 2.85 2h5iB1 ASP 211 HB3 0.12 0.04 0.07 -0.04 2.70 2.88 2h5iB1 GLY 212 H 0.11 0.35 -0.02 -0.55 8.43 8.32 2h5iB1 GLY 212 HA2 0.08 0.04 0.30 -0.51 4.01 3.92 2h5iB1 GLY 212 HA3 0.09 0.22 0.85 -0.51 4.01 4.66 2h5iB1 SER 213 H 0.09 0.13 0.16 -0.55 8.46 8.29 2h5iB1 SER 213 HA 0.09 0.04 0.73 -0.75 4.49 4.60 2h5iB1 SER 213 HB2 0.07 0.14 0.17 -0.04 3.95 4.28 2h5iB1 SER 213 HB3 0.06 0.07 0.13 -0.04 3.93 4.15 2h5iB1 TRP 214 H 0.11 0.42 0.25 -0.55 7.97 8.20 2h5iB1 TRP 214 HA -0.51 0.11 0.36 -0.75 4.62 3.83 2h5iB1 TRP 214 HB2 -0.18 -0.02 0.14 -0.04 3.23 3.12 2h5iB1 TRP 214 HB3 -1.01 0.09 0.03 -0.04 3.23 2.30 2h5iB1 TRP 214 HD1 0.01 -0.02 -0.08 -0.04 7.22 7.09 2h5iB1 TRP 214 HE1 0.15 -0.02 -0.14 -0.04 10.20 10.14 2h5iB1 TRP 214 HE3 -0.06 0.04 -0.05 -0.04 7.59 7.48 2h5iB1 TRP 214 HZ2 -0.32 -0.03 -0.24 -0.04 7.44 6.81 2h5iB1 TRP 214 HZ3 -0.11 0.03 -0.20 -0.04 7.13 6.80 2h5iB1 TRP 214 HH2 -0.72 0.07 -0.16 -0.04 7.19 6.34 2h5iB1 PHE 215 H 0.26 0.09 -0.10 -0.55 8.34 8.04 2h5iB1 PHE 215 HA 0.04 0.15 0.39 -0.75 4.62 4.45 2h5iB1 PHE 215 HB2 0.07 0.14 0.12 -0.04 3.15 3.44 2h5iB1 PHE 215 HB3 0.05 -0.09 0.10 -0.04 3.06 3.08 2h5iB1 PHE 215 HD2 0.06 -0.00 -0.05 -0.04 7.28 7.24 2h5iB1 PHE 215 HE2 0.05 0.04 -0.12 -0.04 7.38 7.31 2h5iB1 PHE 215 HZ 0.06 -0.01 -0.25 -0.04 7.32 7.08 2h5iB1 ILE 216 H 0.11 0.04 -0.12 -0.55 8.25 7.73 2h5iB1 ILE 216 HA -0.26 0.07 0.50 -0.75 4.18 3.74 2h5iB1 ILE 216 HB 0.04 -0.03 0.12 -0.04 1.89 1.97 2h5iB1 ILE 216 HG12 0.13 -0.09 0.06 -0.04 1.49 1.55 2h5iB1 ILE 216 HG13 0.06 0.05 0.04 -0.04 1.21 1.32 2h5iB1 ILE 216 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.85 2h5iB1 ILE 216 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.79 2h5iB1 GLN 217 H 0.06 0.50 -0.17 -0.55 8.47 8.31 2h5iB1 GLN 217 HA 0.05 0.02 0.39 -0.75 4.36 4.06 2h5iB1 GLN 217 HB2 0.13 0.15 0.08 -0.04 2.15 2.47 2h5iB1 GLN 217 HB3 0.17 -0.00 -0.12 -0.04 2.02 2.03 2h5iB1 GLN 217 HG2 0.11 -0.02 0.02 -0.04 2.40 2.48 2h5iB1 GLN 217 HG3 0.13 -0.03 -0.07 -0.04 2.39 2.38 2h5iB1 GLN 217 HE21 0.26 -0.04 -0.07 -0.04 6.97 7.08 2h5iB1 GLN 217 HE22 0.18 -0.01 -0.06 -0.04 7.69 7.76 2h5iB1 SER 218 H 0.05 0.45 -0.23 -0.55 8.46 8.17 2h5iB1 SER 218 HA 0.10 0.04 0.49 -0.75 4.49 4.36 2h5iB1 SER 218 HB2 0.07 0.07 0.16 -0.04 3.95 4.21 2h5iB1 SER 218 HB3 0.12 -0.06 0.05 -0.04 3.93 4.00 2h5iB1 LEU 219 H -0.17 0.62 -0.04 -0.55 8.37 8.24 2h5iB1 LEU 219 HA -0.05 -0.02 0.43 -0.75 4.35 3.96 2h5iB1 LEU 219 HB2 -0.57 0.01 0.08 -0.04 1.64 1.13 2h5iB1 LEU 219 HB3 -0.31 0.06 0.19 -0.04 1.64 1.54 2h5iB1 LEU 219 HG -0.07 -0.00 -0.23 -0.04 1.64 1.30 2h5iB1 LEU 219 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 2h5iB1 LEU 219 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.65 2h5iB1 CYS 220 H -0.05 0.64 -0.08 -0.55 8.50 8.46 2h5iB1 CYS 220 HA -0.03 -0.00 0.43 -0.75 4.58 4.22 2h5iB1 CYS 220 HB2 -0.01 0.12 0.14 -0.04 2.97 3.17 2h5iB1 CYS 220 HB3 -0.02 -0.03 0.03 -0.04 2.97 2.91 2h5iB1 ALA 221 H 0.02 0.50 -0.15 -0.55 8.40 8.22 2h5iB1 ALA 221 HA 0.00 0.01 0.49 -0.75 4.34 4.09 2h5iB1 ALA 221 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2h5iB1 MET 222 H 0.06 0.52 -0.17 -0.55 8.47 8.34 2h5iB1 MET 222 HA 0.14 0.04 0.50 -0.75 4.52 4.45 2h5iB1 MET 222 HB2 0.12 0.07 0.11 -0.04 2.15 2.40 2h5iB1 MET 222 HB3 0.23 -0.07 0.03 -0.04 2.03 2.18 2h5iB1 MET 222 HG2 0.11 0.17 0.02 -0.04 2.63 2.90 2h5iB1 MET 222 HG3 0.12 -0.07 -0.21 -0.04 2.56 2.36 2h5iB1 MET 222 HE3 0.10 0.00 -0.17 -0.04 2.10 1.98 2h5iB1 LEU 223 H 0.06 0.64 -0.05 -0.55 8.37 8.46 2h5iB1 LEU 223 HA 0.11 -0.04 0.54 -0.75 4.35 4.20 2h5iB1 LEU 223 HB2 -0.02 0.13 0.16 -0.04 1.64 1.86 2h5iB1 LEU 223 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 2h5iB1 LEU 223 HG 0.09 0.08 0.05 -0.04 1.64 1.83 2h5iB1 LEU 223 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.77 2h5iB1 LEU 223 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2h5iB1 LYS 224 H -0.01 0.60 -0.13 -0.55 8.42 8.33 2h5iB1 LYS 224 HA -0.03 -0.01 0.43 -0.75 4.32 3.95 2h5iB1 LYS 224 HB2 -0.03 0.17 0.22 -0.04 1.87 2.19 2h5iB1 LYS 224 HB3 -0.05 -0.01 -0.03 -0.04 1.79 1.66 2h5iB1 LYS 224 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 2h5iB1 LYS 224 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.39 2h5iB1 LYS 224 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2h5iB1 LYS 224 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 2h5iB1 LYS 224 HE2 -0.02 0.06 -0.16 -0.04 2.99 2.83 2h5iB1 LYS 224 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 2h5iB1 GLN 225 H -0.08 0.41 -0.18 -0.55 8.47 8.07 2h5iB1 GLN 225 HA -0.19 0.08 0.56 -0.75 4.36 4.06 2h5iB1 GLN 225 HB2 -0.23 -0.01 0.09 -0.04 2.15 1.96 2h5iB1 GLN 225 HB3 -0.41 0.05 0.14 -0.04 2.02 1.76 2h5iB1 GLN 225 HG2 -1.64 -0.02 -0.17 -0.04 2.40 0.53 2h5iB1 GLN 225 HG3 -0.44 -0.02 0.06 -0.04 2.39 1.96 2h5iB1 GLN 225 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.85 2h5iB1 GLN 225 HE22 -0.16 0.08 -0.02 -0.04 7.69 7.54 2h5iB1 TYR 226 H 0.06 0.41 -0.12 -0.55 8.29 8.09 2h5iB1 TYR 226 HA 0.06 0.21 0.93 -0.75 4.56 5.01 2h5iB1 TYR 226 HB2 0.10 0.15 0.05 -0.04 3.06 3.32 2h5iB1 TYR 226 HB3 0.11 -0.14 0.09 -0.04 2.98 3.00 2h5iB1 TYR 226 HD2 0.06 0.01 -0.00 -0.04 7.15 7.18 2h5iB1 TYR 226 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.80 2h5iB1 ALA 227 H 0.11 0.61 0.10 -0.55 8.40 8.68 2h5iB1 ALA 227 HA 0.31 0.03 0.42 -0.75 4.34 4.34 2h5iB1 ALA 227 HB3 0.08 -0.00 0.14 -0.04 1.41 1.58 2h5iB1 ASP 228 H 0.08 0.18 -0.35 -0.55 8.40 7.77 2h5iB1 ASP 228 HA 0.04 0.14 0.82 -0.75 4.63 4.88 2h5iB1 ASP 228 HB2 -0.15 -0.00 0.15 -0.04 2.71 2.67 2h5iB1 ASP 228 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.65 2h5iB1 LYS 229 H 0.20 0.41 -0.34 -0.55 8.42 8.14 2h5iB1 LYS 229 HA 0.00 0.18 0.90 -0.75 4.32 4.64 2h5iB1 LYS 229 HB2 0.27 0.06 0.11 -0.04 1.87 2.26 2h5iB1 LYS 229 HB3 0.17 -0.05 -0.05 -0.04 1.79 1.82 2h5iB1 LYS 229 HG2 0.04 0.03 -0.10 -0.04 1.46 1.38 2h5iB1 LYS 229 HG3 0.06 -0.04 -0.18 -0.04 1.46 1.26 2h5iB1 LYS 229 HD2 0.30 -0.02 -0.00 -0.04 1.69 1.93 2h5iB1 LYS 229 HD3 0.11 -0.04 -0.01 -0.04 1.68 1.69 2h5iB1 LYS 229 HE2 -0.01 0.10 0.06 -0.04 2.99 3.09 2h5iB1 LYS 229 HE3 0.03 -0.06 0.01 -0.04 2.99 2.92 2h5iB1 LEU 230 H 0.30 0.42 0.22 -0.55 8.37 8.77 2h5iB1 LEU 230 HA 0.24 0.17 0.90 -0.75 4.35 4.91 2h5iB1 LEU 230 HB2 0.19 0.03 0.00 -0.04 1.64 1.82 2h5iB1 LEU 230 HB3 0.14 -0.05 -0.02 -0.04 1.64 1.67 2h5iB1 LEU 230 HG 0.12 0.01 -0.09 -0.04 1.64 1.64 2h5iB1 LEU 230 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.46 2h5iB1 LEU 230 HD23 0.07 0.04 -0.13 -0.04 0.89 0.83 2h5iB1 GLU 231 H 0.11 0.11 0.16 -0.55 8.60 8.43 2h5iB1 GLU 231 HA -0.52 0.22 0.63 -0.75 4.29 3.87 2h5iB1 GLU 231 HB2 -0.32 0.10 0.13 -0.04 2.09 1.96 2h5iB1 GLU 231 HB3 -0.42 -0.10 0.10 -0.04 1.99 1.53 2h5iB1 GLU 231 HG2 -1.00 0.15 0.04 -0.04 2.34 1.49 2h5iB1 GLU 231 HG3 -0.53 0.06 0.04 -0.04 2.34 1.87 2h5iB1 PHE 232 H -0.17 0.59 0.36 -0.55 8.34 8.56 2h5iB1 PHE 232 HA 0.03 0.08 0.31 -0.75 4.62 4.29 2h5iB1 PHE 232 HB2 -0.30 0.15 0.16 -0.04 3.15 3.13 2h5iB1 PHE 232 HB3 -0.18 -0.06 0.15 -0.04 3.06 2.93 2h5iB1 PHE 232 HD2 0.08 -0.01 0.01 -0.04 7.28 7.32 2h5iB1 PHE 232 HE2 0.11 0.02 -0.05 -0.04 7.38 7.42 2h5iB1 PHE 232 HZ 0.12 0.02 -0.04 -0.04 7.32 7.38 2h5iB1 MET 233 H -0.14 0.10 -0.06 -0.55 8.47 7.82 2h5iB1 MET 233 HA -0.21 0.10 0.49 -0.75 4.52 4.15 2h5iB1 MET 233 HB2 -0.16 -0.01 0.01 -0.04 2.15 1.95 2h5iB1 MET 233 HB3 -0.02 0.06 -0.01 -0.04 2.03 2.02 2h5iB1 MET 233 HG2 -0.11 -0.05 0.04 -0.04 2.63 2.47 2h5iB1 MET 233 HG3 -0.06 0.08 -0.01 -0.04 2.56 2.52 2h5iB1 MET 233 HE3 -0.17 -0.02 -0.13 -0.04 2.10 1.74 2h5iB1 HIS 234 H -0.08 0.17 -0.28 -0.55 8.41 7.67 2h5iB1 HIS 234 HA -0.04 0.09 0.58 -0.75 4.63 4.51 2h5iB1 HIS 234 HB2 -0.01 0.09 0.10 -0.04 3.26 3.40 2h5iB1 HIS 234 HB3 -0.04 0.04 0.03 -0.04 3.20 3.19 2h5iB1 HIS 234 HD2 -0.03 -0.01 -0.28 -0.04 6.97 6.61 2h5iB1 HIS 234 HE1 0.01 0.04 -0.00 -0.04 7.75 7.76 2h5iB1 ILE 235 H 0.10 0.40 -0.14 -0.55 8.25 8.06 2h5iB1 ILE 235 HA 0.07 0.07 0.50 -0.75 4.18 4.07 2h5iB1 ILE 235 HB 0.29 0.09 0.10 -0.04 1.89 2.32 2h5iB1 ILE 235 HG12 0.25 -0.00 -0.12 -0.04 1.49 1.58 2h5iB1 ILE 235 HG13 0.21 0.06 -0.20 -0.04 1.21 1.24 2h5iB1 ILE 235 HG23 0.24 -0.01 -0.21 -0.04 0.93 0.91 2h5iB1 ILE 235 HD13 0.40 0.01 -0.14 -0.04 0.88 1.10 2h5iB1 LEU 236 H -0.12 0.50 -0.13 -0.55 8.37 8.07 2h5iB1 LEU 236 HA 0.00 0.01 0.29 -0.75 4.35 3.91 2h5iB1 LEU 236 HB2 -0.19 0.08 0.09 -0.04 1.64 1.58 2h5iB1 LEU 236 HB3 -0.06 -0.04 -0.01 -0.04 1.64 1.49 2h5iB1 LEU 236 HG -0.90 0.14 0.03 -0.04 1.64 0.87 2h5iB1 LEU 236 HD13 -0.43 -0.02 -0.08 -0.04 0.93 0.36 2h5iB1 LEU 236 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2h5iB1 THR 237 H 0.01 0.37 -0.34 -0.55 8.28 7.77 2h5iB1 THR 237 HA 0.02 0.03 0.59 -0.75 4.39 4.27 2h5iB1 THR 237 HB -0.01 0.11 0.15 -0.04 4.32 4.52 2h5iB1 THR 237 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.11 2h5iB1 ARG 238 H 0.01 0.43 -0.17 -0.55 8.46 8.17 2h5iB1 ARG 238 HA 0.02 0.02 0.54 -0.75 4.34 4.16 2h5iB1 ARG 238 HB2 0.01 0.14 0.19 -0.04 1.90 2.20 2h5iB1 ARG 238 HB3 0.05 -0.03 0.03 -0.04 1.80 1.81 2h5iB1 ARG 238 HG2 -0.06 -0.03 0.03 -0.04 1.67 1.57 2h5iB1 ARG 238 HG3 -0.09 0.03 0.04 -0.04 1.67 1.61 2h5iB1 ARG 238 HD2 -0.41 0.01 0.00 -0.04 3.22 2.77 2h5iB1 ARG 238 HD3 -0.40 -0.01 -0.00 -0.04 3.22 2.77 2h5iB1 VAL 239 H 0.07 0.45 -0.14 -0.55 8.24 8.07 2h5iB1 VAL 239 HA 0.11 0.04 0.51 -0.75 4.13 4.03 2h5iB1 VAL 239 HB 0.12 0.16 0.11 -0.04 2.12 2.46 2h5iB1 VAL 239 HG13 0.14 -0.03 -0.15 -0.04 0.97 0.90 2h5iB1 VAL 239 HG23 0.06 0.06 -0.06 -0.04 0.95 0.97 2h5iB1 ASN 240 H 0.08 0.54 -0.12 -0.55 8.53 8.48 2h5iB1 ASN 240 HA 0.11 -0.01 0.46 -0.75 4.76 4.57 2h5iB1 ASN 240 HB2 0.04 0.16 0.21 -0.04 2.88 3.26 2h5iB1 ASN 240 HB3 0.04 -0.02 0.00 -0.04 2.79 2.78 2h5iB1 ASN 240 HD21 0.03 -0.10 -0.07 -0.04 7.03 6.84 2h5iB1 ASN 240 HD22 0.02 -0.01 0.01 -0.04 7.74 7.73 2h5iB1 ARG 241 H 0.05 0.44 -0.14 -0.55 8.46 8.26 2h5iB1 ARG 241 HA 0.04 0.03 0.46 -0.75 4.34 4.12 2h5iB1 ARG 241 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 2h5iB1 ARG 241 HB3 0.03 0.09 0.12 -0.04 1.80 2.00 2h5iB1 ARG 241 HG2 0.02 -0.00 -0.11 -0.04 1.67 1.54 2h5iB1 ARG 241 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 2h5iB1 ARG 241 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2h5iB1 ARG 241 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 2h5iB1 LYS 242 H 0.09 0.50 -0.15 -0.55 8.42 8.31 2h5iB1 LYS 242 HA 0.07 0.01 0.47 -0.75 4.32 4.13 2h5iB1 LYS 242 HB2 0.10 0.08 0.14 -0.04 1.87 2.16 2h5iB1 LYS 242 HB3 0.14 0.04 0.16 -0.04 1.79 2.09 2h5iB1 LYS 242 HG2 0.23 -0.03 -0.09 -0.04 1.46 1.54 2h5iB1 LYS 242 HG3 0.07 -0.02 0.05 -0.04 1.46 1.53 2h5iB1 LYS 242 HD2 0.10 0.01 0.00 -0.04 1.69 1.76 2h5iB1 LYS 242 HD3 0.14 -0.04 0.04 -0.04 1.68 1.78 2h5iB1 LYS 242 HE2 0.09 -0.00 -0.03 -0.04 2.99 3.01 2h5iB1 LYS 242 HE3 0.11 -0.01 -0.04 -0.04 2.99 3.01 2h5iB1 VAL 243 H 0.15 0.55 -0.07 -0.55 8.24 8.33 2h5iB1 VAL 243 HA 0.26 -0.03 0.42 -0.75 4.13 4.02 2h5iB1 VAL 243 HB 0.16 0.12 0.15 -0.04 2.12 2.51 2h5iB1 VAL 243 HG13 0.21 0.01 -0.12 -0.04 0.97 1.02 2h5iB1 VAL 243 HG23 0.19 0.02 -0.04 -0.04 0.95 1.08 2h5iB1 ALA 244 H 0.10 0.44 -0.09 -0.55 8.40 8.31 2h5iB1 ALA 244 HA 0.09 0.14 0.52 -0.75 4.34 4.33 2h5iB1 ALA 244 HB3 0.04 -0.03 0.15 -0.04 1.41 1.54 2h5iB1 THR 245 H 0.05 0.36 -0.18 -0.55 8.28 7.96 2h5iB1 THR 245 HA -0.01 0.18 0.84 -0.75 4.39 4.64 2h5iB1 THR 245 HB -0.03 -0.06 0.04 -0.04 4.32 4.23 2h5iB1 THR 245 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 2h5iB1 GLU 246 H 0.01 0.51 0.07 -0.55 8.60 8.64 2h5iB1 GLU 246 HA -0.21 0.10 0.52 -0.75 4.29 3.95 2h5iB1 GLU 246 HB2 -0.28 0.14 0.12 -0.04 2.09 2.02 2h5iB1 GLU 246 HB3 -0.46 -0.09 0.11 -0.04 1.99 1.51 2h5iB1 GLU 246 HG2 -0.11 -0.01 -0.05 -0.04 2.34 2.13 2h5iB1 GLU 246 HG3 -0.04 0.03 0.11 -0.04 2.34 2.40 2h5iB1 PHE 247 H -0.06 0.33 -0.11 -0.55 8.34 7.95 2h5iB1 PHE 247 HA -0.57 0.15 1.04 -0.75 4.62 4.48 2h5iB1 PHE 247 HB2 -0.93 0.15 0.10 -0.04 3.15 2.43 2h5iB1 PHE 247 HB3 -2.64 -0.10 -0.03 -0.04 3.06 0.25 2h5iB1 PHE 247 HD2 -0.82 0.07 0.02 -0.04 7.28 6.51 2h5iB1 PHE 247 HE2 -0.10 -0.02 -0.11 -0.04 7.38 7.10 2h5iB1 PHE 247 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.16 2h5iB1 GLU 248 H -0.41 0.23 0.14 -0.55 8.60 8.01 2h5iB1 GLU 248 HA -0.15 0.28 0.57 -0.75 4.29 4.24 2h5iB1 GLU 248 HB2 -0.13 0.13 -0.17 -0.04 2.09 1.88 2h5iB1 GLU 248 HB3 -0.13 -0.07 -0.02 -0.04 1.99 1.72 2h5iB1 GLU 248 HG2 -0.14 0.01 -0.12 -0.04 2.34 2.06 2h5iB1 GLU 248 HG3 -0.09 0.10 -0.17 -0.04 2.34 2.14 2h5iB1 SER 249 H -0.15 0.45 0.21 -0.55 8.46 8.43 2h5iB1 SER 249 HA 0.01 0.05 0.42 -0.75 4.49 4.22 2h5iB1 SER 249 HB2 -0.74 0.02 0.07 -0.04 3.95 3.25 2h5iB1 SER 249 HB3 -1.65 0.02 0.07 -0.04 3.93 2.33 2h5iB1 PHE 250 H 0.15 0.21 0.22 -0.55 8.34 8.36 2h5iB1 PHE 250 HA 0.21 0.12 0.83 -0.75 4.62 5.03 2h5iB1 PHE 250 HB2 0.04 0.10 0.02 -0.04 3.15 3.27 2h5iB1 PHE 250 HB3 0.02 -0.04 0.17 -0.04 3.06 3.16 2h5iB1 PHE 250 HD2 0.04 0.00 -0.06 -0.04 7.28 7.22 2h5iB1 PHE 250 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.22 2h5iB1 PHE 250 HZ 0.15 0.00 -0.06 -0.04 7.32 7.37 2h5iB1 SER 251 H -0.00 0.27 0.10 -0.55 8.46 8.28 2h5iB1 SER 251 HA -0.27 0.16 0.75 -0.75 4.49 4.38 2h5iB1 SER 251 HB2 0.15 0.12 -0.29 -0.04 3.95 3.90 2h5iB1 SER 251 HB3 0.13 0.11 -0.24 -0.04 3.93 3.89 2h5iB1 PHE 252 H -0.38 0.17 0.11 -0.55 8.34 7.69 2h5iB1 PHE 252 HA -0.21 0.17 0.62 -0.75 4.62 4.45 2h5iB1 PHE 252 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.13 2h5iB1 PHE 252 HB3 -0.04 0.03 0.12 -0.04 3.06 3.13 2h5iB1 PHE 252 HD2 -0.04 0.03 -0.01 -0.04 7.28 7.21 2h5iB1 PHE 252 HE2 0.16 0.02 -0.02 -0.04 7.38 7.50 2h5iB1 PHE 252 HZ 0.14 0.02 -0.01 -0.04 7.32 7.43 2h5iB1 ASP 253 H 0.05 0.01 -0.31 -0.55 8.40 7.60 2h5iB1 ASP 253 HA 0.09 0.17 0.79 -0.75 4.63 4.93 2h5iB1 ASP 253 HB2 0.09 0.06 0.02 -0.04 2.71 2.84 2h5iB1 ASP 253 HB3 0.16 -0.02 0.09 -0.04 2.70 2.88 2h5iB1 ALA 254 H 0.07 0.21 0.13 -0.55 8.40 8.27 2h5iB1 ALA 254 HA 0.09 0.11 0.24 -0.75 4.34 4.03 2h5iB1 ALA 254 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 2h5iB1 THR 255 H 0.12 0.01 -0.23 -0.55 8.28 7.63 2h5iB1 THR 255 HA -0.00 0.12 0.41 -0.75 4.39 4.17 2h5iB1 THR 255 HB 0.18 -0.07 -0.00 -0.04 4.32 4.39 2h5iB1 THR 255 HG23 -0.33 0.01 -0.07 -0.04 1.22 0.80 2h5iB1 PHE 256 H 0.34 0.26 -0.35 -0.55 8.34 8.04 2h5iB1 PHE 256 HA 0.23 0.20 0.69 -0.75 4.62 4.99 2h5iB1 PHE 256 HB2 0.13 -0.05 0.01 -0.04 3.15 3.20 2h5iB1 PHE 256 HB3 0.36 -0.03 0.06 -0.04 3.06 3.41 2h5iB1 PHE 256 HD2 -0.06 -0.05 -0.06 -0.04 7.28 7.07 2h5iB1 PHE 256 HE2 -0.39 -0.01 -0.04 -0.04 7.38 6.90 2h5iB1 PHE 256 HZ -0.06 0.01 -0.03 -0.04 7.32 7.20 2h5iB1 HIS 257 H 0.22 0.31 -0.26 -0.55 8.41 8.14 2h5iB1 HIS 257 HA 0.01 -0.06 0.45 -0.75 4.63 4.27 2h5iB1 HIS 257 HB2 -0.04 0.07 -0.05 -0.04 3.26 3.20 2h5iB1 HIS 257 HB3 0.01 0.08 0.05 -0.04 3.20 3.29 2h5iB1 HIS 257 HD2 -0.00 0.01 -0.10 -0.04 6.97 6.83 2h5iB1 HIS 257 HE1 0.07 -0.01 0.09 -0.04 7.75 7.86 2h5iB1 ALA 258 H -0.51 0.33 0.11 -0.55 8.40 7.79 2h5iB1 ALA 258 HA -0.33 0.14 0.35 -0.75 4.34 3.75 2h5iB1 ALA 258 HB3 -0.32 0.04 0.02 -0.04 1.41 1.11 2h5iB1 LYS 259 H -0.16 -0.02 -0.07 -0.55 8.42 7.62 2h5iB1 LYS 259 HA 0.04 0.22 0.73 -0.75 4.32 4.56 2h5iB1 LYS 259 HB2 0.05 -0.08 -0.03 -0.04 1.87 1.77 2h5iB1 LYS 259 HB3 0.28 0.02 0.05 -0.04 1.79 2.10 2h5iB1 LYS 259 HG2 0.13 0.02 -0.64 -0.04 1.46 0.93 2h5iB1 LYS 259 HG3 0.32 -0.03 -0.11 -0.04 1.46 1.59 2h5iB1 LYS 259 HD2 0.13 -0.07 -0.03 -0.04 1.69 1.68 2h5iB1 LYS 259 HD3 0.06 0.09 -0.30 -0.04 1.68 1.49 2h5iB1 LYS 259 HE2 0.07 0.08 -0.21 -0.04 2.99 2.88 2h5iB1 LYS 259 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 2h5iB1 LYS 260 H 0.15 0.16 0.19 -0.55 8.42 8.36 2h5iB1 LYS 260 HA 0.18 0.25 0.90 -0.75 4.32 4.88 2h5iB1 LYS 260 HB2 0.08 -0.06 0.03 -0.04 1.87 1.87 2h5iB1 LYS 260 HB3 0.08 0.08 0.12 -0.04 1.79 2.03 2h5iB1 LYS 260 HG2 0.02 -0.06 -0.21 -0.04 1.46 1.18 2h5iB1 LYS 260 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 2h5iB1 LYS 260 HD2 -0.01 0.09 0.04 -0.04 1.69 1.77 2h5iB1 LYS 260 HD3 -0.03 -0.06 -0.06 -0.04 1.68 1.50 2h5iB1 LYS 260 HE2 0.00 -0.12 0.07 -0.04 2.99 2.91 2h5iB1 LYS 260 HE3 0.03 -0.02 0.17 -0.04 2.99 3.13 2h5iB1 GLN 261 H 0.23 0.41 0.18 -0.55 8.47 8.74 2h5iB1 GLN 261 HA 0.14 0.12 0.85 -0.75 4.36 4.72 2h5iB1 GLN 261 HB2 0.43 -0.03 -0.24 -0.04 2.15 2.27 2h5iB1 GLN 261 HB3 0.48 0.01 -0.04 -0.04 2.02 2.43 2h5iB1 GLN 261 HG2 0.13 0.08 -0.21 -0.04 2.40 2.36 2h5iB1 GLN 261 HG3 0.13 0.03 0.09 -0.04 2.39 2.60 2h5iB1 GLN 261 HE21 0.08 -0.22 0.04 -0.04 6.97 6.83 2h5iB1 GLN 261 HE22 0.08 0.41 0.04 -0.04 7.69 8.17 2h5iB1 ILE 262 H -0.02 0.17 0.17 -0.55 8.25 8.01 2h5iB1 ILE 262 HA 0.06 0.24 0.84 -0.75 4.18 4.56 2h5iB1 ILE 262 HB -0.00 0.03 0.02 -0.04 1.89 1.89 2h5iB1 ILE 262 HG12 -0.01 -0.08 0.01 -0.04 1.49 1.37 2h5iB1 ILE 262 HG13 -0.00 0.29 -0.06 -0.04 1.21 1.40 2h5iB1 ILE 262 HG23 -0.10 -0.03 0.05 -0.04 0.93 0.82 2h5iB1 ILE 262 HD13 0.03 -0.01 0.08 -0.04 0.88 0.94 2h5iB1 PRO 263 HA -0.12 0.07 -0.03 -0.51 4.44 3.86 2h5iB1 PRO 263 HB2 0.04 -0.05 -0.11 -0.04 2.28 2.12 2h5iB1 PRO 263 HB3 -0.32 0.08 0.05 -0.04 2.02 1.79 2h5iB1 PRO 263 HG2 0.23 0.01 -0.08 -0.04 2.03 2.14 2h5iB1 PRO 263 HG3 0.12 0.07 -0.00 -0.04 2.03 2.17 2h5iB1 PRO 263 HD2 0.07 0.06 0.19 -0.04 3.68 3.97 2h5iB1 PRO 263 HD3 0.10 0.19 0.13 -0.04 3.65 4.03 2h5iB1 CYS 264 H -0.06 0.52 -0.03 -0.55 8.50 8.39 2h5iB1 CYS 264 HA 0.01 0.11 0.77 -0.75 4.58 4.72 2h5iB1 CYS 264 HB2 -0.04 0.04 -0.40 -0.04 2.97 2.53 2h5iB1 CYS 264 HB3 0.01 -0.01 0.01 -0.04 2.97 2.94 2h5iB1 ILE 265 H 0.04 0.19 0.10 -0.55 8.25 8.03 2h5iB1 ILE 265 HA 0.08 0.11 0.75 -0.75 4.18 4.36 2h5iB1 ILE 265 HB 0.03 0.02 0.14 -0.04 1.89 2.03 2h5iB1 ILE 265 HG12 0.00 -0.02 -0.08 -0.04 1.49 1.36 2h5iB1 ILE 265 HG13 0.04 -0.02 -0.14 -0.04 1.21 1.05 2h5iB1 ILE 265 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 2h5iB1 ILE 265 HD13 0.00 0.03 -0.15 -0.04 0.88 0.72 2h5iB1 VAL 266 H 0.16 0.64 0.30 -0.55 8.24 8.78 2h5iB1 VAL 266 HA 0.11 0.19 0.95 -0.75 4.13 4.64 2h5iB1 VAL 266 HB 0.37 -0.04 0.25 -0.04 2.12 2.65 2h5iB1 VAL 266 HG13 0.17 0.00 -0.09 -0.04 0.97 1.01 2h5iB1 VAL 266 HG23 0.21 0.03 -0.18 -0.04 0.95 0.97 2h5iB1 SER 267 H 0.08 0.26 0.12 -0.55 8.46 8.36 2h5iB1 SER 267 HA 0.07 0.17 1.19 -0.75 4.49 5.17 2h5iB1 SER 267 HB2 0.02 -0.03 -0.05 -0.04 3.95 3.85 2h5iB1 SER 267 HB3 0.03 0.06 0.13 -0.04 3.93 4.11 2h5iB1 MET 268 H 0.09 0.62 0.33 -0.55 8.47 8.97 2h5iB1 MET 268 HA 0.07 0.18 0.69 -0.75 4.52 4.70 2h5iB1 MET 268 HB2 0.17 0.00 0.16 -0.04 2.15 2.43 2h5iB1 MET 268 HB3 0.12 0.00 0.25 -0.04 2.03 2.36 2h5iB1 MET 268 HG2 0.08 -0.00 0.07 -0.04 2.63 2.73 2h5iB1 MET 268 HG3 0.11 -0.01 -0.23 -0.04 2.56 2.40 2h5iB1 MET 268 HE3 0.09 -0.00 -0.08 -0.04 2.10 2.06 2h5iB1 LEU 269 H 0.03 -0.00 -0.06 -0.55 8.37 7.78 2h5iB1 LEU 269 HA 0.00 0.00 0.52 -0.75 4.35 4.12 2h5iB1 LEU 269 HB2 -0.01 -0.00 0.01 -0.04 1.64 1.59 2h5iB1 LEU 269 HB3 -0.03 0.03 0.07 -0.04 1.64 1.67 2h5iB1 LEU 269 HG 0.01 -0.05 -0.04 -0.04 1.64 1.52 2h5iB1 LEU 269 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2h5iB1 LEU 269 HD23 -0.03 -0.01 -0.35 -0.04 0.89 0.46 2h5iB1 THR 270 H -0.02 0.10 0.19 -0.55 8.28 8.01 2h5iB1 THR 270 HA 0.00 0.26 0.93 -0.75 4.39 4.83 2h5iB1 THR 270 HB 0.00 0.02 0.17 -0.04 4.32 4.47 2h5iB1 THR 270 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 2h5iB1 LYS 271 H -0.03 0.12 0.07 -0.55 8.42 8.03 2h5iB1 LYS 271 HA -0.02 0.17 0.65 -0.75 4.32 4.37 2h5iB1 LYS 271 HB2 -0.04 -0.00 -0.03 -0.04 1.87 1.76 2h5iB1 LYS 271 HB3 -0.02 0.02 0.13 -0.04 1.79 1.88 2h5iB1 LYS 271 HG2 -0.01 0.13 -0.01 -0.04 1.46 1.53 2h5iB1 LYS 271 HG3 -0.02 -0.12 -0.38 -0.04 1.46 0.90 2h5iB1 LYS 271 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.59 2h5iB1 LYS 271 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2h5iB1 LYS 271 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2h5iB1 LYS 271 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2h5iB1 GLU 272 H -0.03 0.14 0.11 -0.55 8.60 8.29 2h5iB1 GLU 272 HA -0.15 0.01 0.59 -0.75 4.29 3.98 2h5iB1 GLU 272 HB2 0.06 0.05 0.09 -0.04 2.09 2.24 2h5iB1 GLU 272 HB3 -0.25 -0.02 -0.01 -0.04 1.99 1.67 2h5iB1 GLU 272 HG2 -0.12 -0.04 0.03 -0.04 2.34 2.18 2h5iB1 GLU 272 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.29 2h5iB1 LEU 273 H -0.31 0.03 0.18 -0.55 8.37 7.72 2h5iB1 LEU 273 HA -0.23 0.25 0.86 -0.75 4.35 4.47 2h5iB1 LEU 273 HB2 -0.15 0.00 -0.03 -0.04 1.64 1.42 2h5iB1 LEU 273 HB3 -0.19 0.00 0.19 -0.04 1.64 1.60 2h5iB1 LEU 273 HG -0.24 0.00 -0.03 -0.04 1.64 1.33 2h5iB1 LEU 273 HD13 -0.95 -0.00 -0.25 -0.04 0.93 -0.32 2h5iB1 LEU 273 HD23 -0.24 0.03 0.01 -0.04 0.89 0.65 2h5iB1 TYR 274 H -0.16 0.33 0.15 -0.55 8.29 8.06 2h5iB1 TYR 274 HA -0.25 0.14 0.96 -0.75 4.56 4.65 2h5iB1 TYR 274 HB2 -0.52 0.13 0.07 -0.04 3.06 2.70 2h5iB1 TYR 274 HB3 -0.91 0.02 0.02 -0.04 2.98 2.07 2h5iB1 TYR 274 HD2 -0.10 0.09 -0.21 -0.04 7.15 6.89 2h5iB1 TYR 274 HE2 -0.01 -0.00 -0.11 -0.04 6.85 6.68 2h5iB1 PHE 275 H 0.12 0.24 0.19 -0.55 8.34 8.34 2h5iB1 PHE 275 HA -0.04 0.12 0.63 -0.75 4.62 4.57 2h5iB1 PHE 275 HB2 0.08 0.11 0.15 -0.04 3.15 3.45 2h5iB1 PHE 275 HB3 0.02 0.00 0.11 -0.04 3.06 3.15 2h5iB1 PHE 275 HD2 -0.05 0.05 0.07 -0.04 7.28 7.30 2h5iB1 PHE 275 HE2 -0.36 -0.01 -0.01 -0.04 7.38 6.96 2h5iB1 PHE 275 HZ -1.10 -0.02 -0.02 -0.04 7.32 6.14 2h5iB1 TYR 276 H -0.05 0.02 -0.13 -0.55 8.29 7.58 2h5iB1 TYR 276 HA 0.07 0.19 0.89 -0.75 4.56 4.95 2h5iB1 TYR 276 HB2 -0.03 0.04 0.10 -0.04 3.06 3.12 2h5iB1 TYR 276 HB3 0.05 0.01 0.01 -0.04 2.98 3.01 2h5iB1 TYR 276 HD2 0.04 0.12 -0.10 -0.04 7.15 7.16 2h5iB1 TYR 276 HE2 0.05 -0.03 -0.25 -0.04 6.85 6.59 2h5iB1 HIS 277 H -0.10 0.21 0.16 -0.55 8.41 8.13 2h5iB1 HIS 277 HA -0.23 0.17 0.60 -0.75 4.63 4.42 2h5iB1 HIS 277 HB2 -0.09 -0.06 0.13 -0.04 3.26 3.20 2h5iB1 HIS 277 HB3 -0.07 0.10 -0.18 -0.04 3.20 2.99 2h5iB1 HIS 277 HD2 0.03 0.14 -0.16 -0.04 6.97 6.94 2h5iB1 HIS 277 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 2h5iB1 HIS 278 H 0.04 0.17 0.04 -0.55 8.41 8.11 2h5iB1 HIS 278 HA 0.03 0.19 0.40 -0.75 4.63 4.49 2h5iB1 HIS 278 HB2 0.07 0.01 0.09 -0.04 3.26 3.39 2h5iB1 HIS 278 HB3 0.04 0.04 0.07 -0.04 3.20 3.30 2h5iB1 HIS 278 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2h5iB1 HIS 278 HE1 0.03 0.02 -0.07 -0.04 7.75 7.69