============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 11 0.840 -20.294 8.371 -3.985 -99.200 -91.000 TYR 14 0.840 -7.082 9.250 -9.297 -99.200 -91.000 PHE 20 1.000 -9.852 8.696 -3.408 -99.200 -91.000 PHE 30 1.000 -11.777 19.548 -3.680 -99.200 -91.000 HIS 58 0.900 -18.982 24.161 0.043 -99.200 -91.000 PHE 63 1.000 -11.481 15.227 2.622 -99.200 -91.000 PHE 68 1.000 -8.158 7.892 8.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1iB1 THR 201 HA -0.01 -0.03 0.13 -0.75 4.39 3.73 1d1iB1 THR 201 HB -0.01 -0.04 -0.10 -0.04 4.32 4.13 1d1iB1 THR 201 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.94 1d1iB1 PRO 202 HA -0.02 0.03 0.51 -0.51 4.44 4.45 1d1iB1 PRO 202 HB2 -0.02 0.19 -0.03 -0.04 2.28 2.38 1d1iB1 PRO 202 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1d1iB1 PRO 202 HG2 -0.02 0.14 -0.06 -0.04 2.03 2.05 1d1iB1 PRO 202 HG3 -0.01 0.02 0.04 -0.04 2.03 2.03 1d1iB1 PRO 202 HD2 -0.01 -0.03 -0.01 -0.04 3.68 3.58 1d1iB1 PRO 202 HD3 -0.01 0.12 0.07 -0.04 3.65 3.79 1d1iB1 ASP 203 H -0.03 0.08 0.13 -0.55 8.40 8.03 1d1iB1 ASP 203 HA -0.06 0.04 0.43 -0.75 4.63 4.29 1d1iB1 ASP 203 HB2 -0.03 -0.01 0.08 -0.04 2.71 2.70 1d1iB1 ASP 203 HB3 -0.05 0.01 -0.13 -0.04 2.70 2.48 1d1iB1 CYS 204 H -0.09 0.61 0.40 -0.55 8.50 8.87 1d1iB1 CYS 204 HA -0.05 0.17 0.89 -0.75 4.58 4.83 1d1iB1 CYS 204 HB2 -0.07 0.09 0.02 -0.04 2.97 2.97 1d1iB1 CYS 204 HB3 -0.11 0.09 0.11 -0.04 2.97 3.01 1d1iB1 VAL 205 H -0.12 0.33 0.30 -0.55 8.24 8.20 1d1iB1 VAL 205 HA -0.07 0.20 0.84 -0.75 4.13 4.34 1d1iB1 VAL 205 HB -0.09 0.00 -0.21 -0.04 2.12 1.78 1d1iB1 VAL 205 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.73 1d1iB1 VAL 205 HG23 -0.16 -0.01 -0.11 -0.04 0.95 0.63 1d1iB1 THR 206 H -0.06 0.26 0.17 -0.55 8.28 8.10 1d1iB1 THR 206 HA -0.09 0.40 1.02 -0.75 4.39 4.96 1d1iB1 THR 206 HB -0.05 -0.03 0.09 -0.04 4.32 4.29 1d1iB1 THR 206 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 1d1iB1 GLY 207 H -0.07 0.62 0.34 -0.55 8.43 8.78 1d1iB1 GLY 207 HA2 -0.03 0.03 0.32 -0.51 4.01 3.81 1d1iB1 GLY 207 HA3 -0.05 0.05 0.63 -0.51 4.01 4.14 1d1iB1 LYS 208 H -0.02 0.10 0.18 -0.55 8.42 8.12 1d1iB1 LYS 208 HA -0.01 0.30 0.72 -0.75 4.32 4.58 1d1iB1 LYS 208 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.84 1d1iB1 LYS 208 HB3 0.01 0.13 0.05 -0.04 1.79 1.94 1d1iB1 LYS 208 HG2 0.00 0.22 -0.17 -0.04 1.46 1.47 1d1iB1 LYS 208 HG3 -0.01 -0.19 -0.01 -0.04 1.46 1.22 1d1iB1 LYS 208 HD2 0.00 -0.07 0.01 -0.04 1.69 1.60 1d1iB1 LYS 208 HD3 0.01 0.12 0.00 -0.04 1.68 1.77 1d1iB1 LYS 208 HE2 -0.00 -0.12 -0.03 -0.04 2.99 2.80 1d1iB1 LYS 208 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1d1iB1 VAL 209 H 0.01 0.22 0.11 -0.55 8.24 8.02 1d1iB1 VAL 209 HA -0.06 0.11 0.65 -0.75 4.13 4.07 1d1iB1 VAL 209 HB 0.04 0.02 0.11 -0.04 2.12 2.24 1d1iB1 VAL 209 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 1d1iB1 VAL 209 HG23 0.03 0.01 -0.07 -0.04 0.95 0.87 1d1iB1 GLU 210 H -0.11 0.61 0.38 -0.55 8.60 8.93 1d1iB1 GLU 210 HA 0.02 0.09 0.64 -0.75 4.29 4.29 1d1iB1 GLU 210 HB2 -0.07 0.02 0.09 -0.04 2.09 2.09 1d1iB1 GLU 210 HB3 -0.19 -0.07 0.09 -0.04 1.99 1.77 1d1iB1 GLU 210 HG2 0.15 -0.01 -0.08 -0.04 2.34 2.36 1d1iB1 GLU 210 HG3 0.04 -0.00 0.04 -0.04 2.34 2.38 1d1iB1 TYR 211 H -0.29 0.23 0.25 -0.55 8.29 7.93 1d1iB1 TYR 211 HA 0.01 0.16 0.33 -0.75 4.56 4.30 1d1iB1 TYR 211 HB2 -0.01 0.04 0.12 -0.04 3.06 3.17 1d1iB1 TYR 211 HB3 -0.00 0.14 -0.02 -0.04 2.98 3.06 1d1iB1 TYR 211 HD2 -0.02 0.05 -0.37 -0.04 7.15 6.77 1d1iB1 TYR 211 HE2 -0.01 -0.00 -0.17 -0.04 6.85 6.62 1d1iB1 THR 212 H 0.14 0.26 0.19 -0.55 8.28 8.32 1d1iB1 THR 212 HA -0.10 0.31 1.01 -0.75 4.39 4.86 1d1iB1 THR 212 HB -0.53 -0.01 0.01 -0.04 4.32 3.74 1d1iB1 THR 212 HG23 0.15 -0.01 -0.20 -0.04 1.22 1.12 1d1iB1 LYS 213 H -0.54 0.52 0.28 -0.55 8.42 8.13 1d1iB1 LYS 213 HA -0.03 0.14 0.88 -0.75 4.32 4.55 1d1iB1 LYS 213 HB2 0.04 0.08 -0.25 -0.04 1.87 1.70 1d1iB1 LYS 213 HB3 -0.01 -0.07 -0.05 -0.04 1.79 1.62 1d1iB1 LYS 213 HG2 -0.01 -0.08 -0.48 -0.04 1.46 0.85 1d1iB1 LYS 213 HG3 0.01 0.07 -0.03 -0.04 1.46 1.47 1d1iB1 LYS 213 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.57 1d1iB1 LYS 213 HD3 0.01 -0.05 -0.14 -0.04 1.68 1.47 1d1iB1 LYS 213 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1d1iB1 LYS 213 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1d1iB1 TYR 214 H 0.14 0.19 0.17 -0.55 8.29 8.24 1d1iB1 TYR 214 HA 0.16 0.17 0.89 -0.75 4.56 5.02 1d1iB1 TYR 214 HB2 0.21 -0.02 0.08 -0.04 3.06 3.28 1d1iB1 TYR 214 HB3 0.08 -0.01 0.08 -0.04 2.98 3.10 1d1iB1 TYR 214 HD2 0.19 -0.04 -0.18 -0.04 7.15 7.08 1d1iB1 TYR 214 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.84 1d1iB1 ASN 215 H -0.34 0.59 0.23 -0.55 8.53 8.47 1d1iB1 ASN 215 HA 0.03 0.24 0.61 -0.75 4.76 4.88 1d1iB1 ASN 215 HB2 -0.11 -0.06 -0.08 -0.04 2.88 2.60 1d1iB1 ASN 215 HB3 -0.06 -0.09 -0.01 -0.04 2.79 2.59 1d1iB1 ASN 215 HD21 -0.02 0.01 -0.28 -0.04 7.03 6.71 1d1iB1 ASN 215 HD22 -0.05 -0.09 -0.41 -0.04 7.74 7.14 1d1iB1 ASP 216 H 0.01 0.17 0.14 -0.55 8.40 8.18 1d1iB1 ASP 216 HA 0.10 0.13 0.24 -0.75 4.63 4.34 1d1iB1 ASP 216 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 1d1iB1 ASP 216 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 1d1iB1 ASP 217 H -0.04 0.01 -0.29 -0.55 8.40 7.54 1d1iB1 ASP 217 HA 0.00 0.23 0.81 -0.75 4.63 4.92 1d1iB1 ASP 217 HB2 -0.03 0.05 0.15 -0.04 2.71 2.84 1d1iB1 ASP 217 HB3 -0.04 0.01 0.04 -0.04 2.70 2.67 1d1iB1 ASP 218 H -0.04 0.49 -0.33 -0.55 8.40 7.97 1d1iB1 ASP 218 HA -0.28 0.08 0.30 -0.75 4.63 3.97 1d1iB1 ASP 218 HB2 0.01 0.19 0.05 -0.04 2.71 2.92 1d1iB1 ASP 218 HB3 0.04 -0.07 0.18 -0.04 2.70 2.81 1d1iB1 THR 219 H -0.11 -0.10 -0.46 -0.55 8.28 7.06 1d1iB1 THR 219 HA -0.01 0.22 0.81 -0.75 4.39 4.66 1d1iB1 THR 219 HB 0.20 0.04 -0.03 -0.04 4.32 4.48 1d1iB1 THR 219 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1d1iB1 PHE 220 H 0.16 0.46 0.29 -0.55 8.34 8.70 1d1iB1 PHE 220 HA -0.07 0.25 1.06 -0.75 4.62 5.10 1d1iB1 PHE 220 HB2 -0.07 0.03 -0.19 -0.04 3.15 2.87 1d1iB1 PHE 220 HB3 0.00 -0.06 0.09 -0.04 3.06 3.05 1d1iB1 PHE 220 HD2 0.07 -0.01 -0.13 -0.04 7.28 7.16 1d1iB1 PHE 220 HE2 0.17 -0.02 -0.13 -0.04 7.38 7.36 1d1iB1 PHE 220 HZ 0.12 -0.00 -0.10 -0.04 7.32 7.30 1d1iB1 THR 221 H -0.27 0.69 0.36 -0.55 8.28 8.51 1d1iB1 THR 221 HA 0.13 0.30 1.14 -0.75 4.39 5.20 1d1iB1 THR 221 HB -0.03 -0.05 0.05 -0.04 4.32 4.26 1d1iB1 THR 221 HG23 0.07 0.01 -0.25 -0.04 1.22 1.01 1d1iB1 VAL 222 H 0.09 0.73 0.42 -0.55 8.24 8.93 1d1iB1 VAL 222 HA -0.11 0.25 1.03 -0.75 4.13 4.55 1d1iB1 VAL 222 HB 0.16 -0.03 -0.19 -0.04 2.12 2.02 1d1iB1 VAL 222 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.80 1d1iB1 VAL 222 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1d1iB1 LYS 223 H -0.36 0.51 0.29 -0.55 8.42 8.30 1d1iB1 LYS 223 HA -0.23 0.34 1.03 -0.75 4.32 4.70 1d1iB1 LYS 223 HB2 -0.98 -0.02 -0.04 -0.04 1.87 0.79 1d1iB1 LYS 223 HB3 -1.13 -0.15 0.20 -0.04 1.79 0.67 1d1iB1 LYS 223 HG2 -0.26 -0.03 -0.11 -0.04 1.46 1.02 1d1iB1 LYS 223 HG3 -0.21 0.08 -0.37 -0.04 1.46 0.92 1d1iB1 LYS 223 HD2 -0.12 0.06 -0.49 -0.04 1.69 1.11 1d1iB1 LYS 223 HD3 -0.02 -0.06 -0.18 -0.04 1.68 1.38 1d1iB1 LYS 223 HE2 -0.04 0.19 -0.28 -0.04 2.99 2.82 1d1iB1 LYS 223 HE3 0.01 -0.03 -0.31 -0.04 2.99 2.63 1d1iB1 VAL 224 H -0.15 0.58 0.12 -0.55 8.24 8.25 1d1iB1 VAL 224 HA -0.11 0.25 0.78 -0.75 4.13 4.30 1d1iB1 VAL 224 HB -0.16 -0.04 -0.10 -0.04 2.12 1.78 1d1iB1 VAL 224 HG13 -0.10 0.03 -0.40 -0.04 0.97 0.47 1d1iB1 VAL 224 HG23 -0.14 -0.01 -0.34 -0.04 0.95 0.42 1d1iB1 GLY 225 H -0.06 0.20 0.06 -0.55 8.43 8.08 1d1iB1 GLY 225 HA2 -0.04 0.06 0.37 -0.51 4.01 3.89 1d1iB1 GLY 225 HA3 -0.05 0.01 0.44 -0.51 4.01 3.89 1d1iB1 ASP 226 H -0.04 0.15 0.19 -0.55 8.40 8.15 1d1iB1 ASP 226 HA -0.01 0.19 0.65 -0.75 4.63 4.70 1d1iB1 ASP 226 HB2 -0.00 0.00 0.15 -0.04 2.71 2.82 1d1iB1 ASP 226 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.63 1d1iB1 LYS 227 H -0.06 0.54 -0.19 -0.55 8.42 8.15 1d1iB1 LYS 227 HA -0.01 0.18 1.06 -0.75 4.32 4.79 1d1iB1 LYS 227 HB2 -0.07 0.03 -0.09 -0.04 1.87 1.70 1d1iB1 LYS 227 HB3 -0.04 0.04 -0.24 -0.04 1.79 1.51 1d1iB1 LYS 227 HG2 -0.03 -0.12 -0.32 -0.04 1.46 0.94 1d1iB1 LYS 227 HG3 -0.05 0.03 -0.21 -0.04 1.46 1.19 1d1iB1 LYS 227 HD2 -0.01 -0.05 -0.38 -0.04 1.69 1.22 1d1iB1 LYS 227 HD3 0.01 0.03 -0.16 -0.04 1.68 1.52 1d1iB1 LYS 227 HE2 -0.01 0.05 -0.26 -0.04 2.99 2.72 1d1iB1 LYS 227 HE3 0.03 0.05 -0.15 -0.04 2.99 2.88 1d1iB1 GLU 228 H 0.01 0.14 0.19 -0.55 8.60 8.39 1d1iB1 GLU 228 HA -0.06 0.29 0.89 -0.75 4.29 4.66 1d1iB1 GLU 228 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 1d1iB1 GLU 228 HB3 0.07 -0.10 0.10 -0.04 1.99 2.02 1d1iB1 GLU 228 HG2 0.05 0.07 -0.11 -0.04 2.34 2.31 1d1iB1 GLU 228 HG3 0.04 0.01 -0.10 -0.04 2.34 2.25 1d1iB1 LEU 229 H 0.02 0.67 0.38 -0.55 8.37 8.90 1d1iB1 LEU 229 HA 0.12 0.22 0.95 -0.75 4.35 4.88 1d1iB1 LEU 229 HB2 -0.08 -0.05 -0.02 -0.04 1.64 1.45 1d1iB1 LEU 229 HB3 0.25 0.04 -0.07 -0.04 1.64 1.82 1d1iB1 LEU 229 HG -0.09 0.01 -0.20 -0.04 1.64 1.32 1d1iB1 LEU 229 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.73 1d1iB1 LEU 229 HD23 -0.19 -0.03 -0.24 -0.04 0.89 0.39 1d1iB1 PHE 230 H 0.07 0.62 0.25 -0.55 8.34 8.72 1d1iB1 PHE 230 HA 0.11 0.31 1.25 -0.75 4.62 5.54 1d1iB1 PHE 230 HB2 -0.02 -0.04 -0.11 -0.04 3.15 2.95 1d1iB1 PHE 230 HB3 0.02 -0.03 -0.19 -0.04 3.06 2.82 1d1iB1 PHE 230 HD2 -0.02 0.03 -0.37 -0.04 7.28 6.88 1d1iB1 PHE 230 HE2 -0.02 0.07 -0.10 -0.04 7.38 7.30 1d1iB1 PHE 230 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1d1iB1 THR 231 H 0.02 0.59 0.40 -0.55 8.28 8.74 1d1iB1 THR 231 HA -0.66 0.17 1.07 -0.75 4.39 4.22 1d1iB1 THR 231 HB -1.92 0.05 -0.11 -0.04 4.32 2.30 1d1iB1 THR 231 HG23 -0.10 0.03 -0.02 -0.04 1.22 1.09 1d1iB1 ASN 232 H -0.16 0.22 0.20 -0.55 8.53 8.24 1d1iB1 ASN 232 HA 0.04 0.21 0.91 -0.75 4.76 5.16 1d1iB1 ASN 232 HB2 0.03 0.05 0.18 -0.04 2.88 3.10 1d1iB1 ASN 232 HB3 0.13 0.00 0.06 -0.04 2.79 2.95 1d1iB1 ASN 232 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 1d1iB1 ASN 232 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1d1iB1 ARG 233 H -0.13 0.10 -0.14 -0.55 8.46 7.74 1d1iB1 ARG 233 HA -0.04 0.14 0.68 -0.75 4.34 4.37 1d1iB1 ARG 233 HB2 -0.08 0.00 0.19 -0.04 1.90 1.97 1d1iB1 ARG 233 HB3 -0.04 -0.02 0.08 -0.04 1.80 1.79 1d1iB1 ARG 233 HG2 -0.13 -0.04 0.13 -0.04 1.67 1.59 1d1iB1 ARG 233 HG3 -0.07 0.09 0.12 -0.04 1.67 1.77 1d1iB1 ARG 233 HD2 -0.03 0.02 0.04 -0.04 3.22 3.20 1d1iB1 ARG 233 HD3 -0.04 0.04 -0.14 -0.04 3.22 3.04 1d1iB1 ALA 234 H -0.02 0.27 0.20 -0.55 8.40 8.30 1d1iB1 ALA 234 HA -0.04 0.13 0.29 -0.75 4.34 3.97 1d1iB1 ALA 234 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1d1iB1 ASN 235 H -0.02 0.09 -0.19 -0.55 8.53 7.86 1d1iB1 ASN 235 HA -0.03 0.07 0.23 -0.75 4.76 4.28 1d1iB1 ASN 235 HB2 -0.01 0.00 0.02 -0.04 2.88 2.85 1d1iB1 ASN 235 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 1d1iB1 ASN 235 HD21 -0.01 0.03 0.02 -0.04 7.03 7.04 1d1iB1 ASN 235 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 1d1iB1 LEU 236 H -0.04 0.39 -0.43 -0.55 8.37 7.74 1d1iB1 LEU 236 HA 0.04 0.07 0.44 -0.75 4.35 4.15 1d1iB1 LEU 236 HB2 -0.02 0.19 0.08 -0.04 1.64 1.85 1d1iB1 LEU 236 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.67 1d1iB1 LEU 236 HG 0.06 -0.06 -0.03 -0.04 1.64 1.57 1d1iB1 LEU 236 HD13 0.05 0.04 -0.03 -0.04 0.93 0.94 1d1iB1 LEU 236 HD23 0.26 0.01 -0.04 -0.04 0.89 1.08 1d1iB1 GLN 237 H -0.17 0.56 -0.22 -0.55 8.47 8.09 1d1iB1 GLN 237 HA -0.96 0.03 0.28 -0.75 4.36 2.96 1d1iB1 GLN 237 HB2 -0.22 0.05 0.17 -0.04 2.15 2.12 1d1iB1 GLN 237 HB3 -0.55 -0.02 0.02 -0.04 2.02 1.42 1d1iB1 GLN 237 HG2 -0.75 -0.05 -0.04 -0.04 2.40 1.53 1d1iB1 GLN 237 HG3 -0.24 0.04 0.06 -0.04 2.39 2.21 1d1iB1 GLN 237 HE21 -0.00 0.09 0.02 -0.04 6.97 7.04 1d1iB1 GLN 237 HE22 -0.06 -0.02 -0.10 -0.04 7.69 7.46 1d1iB1 SER 238 H -0.12 0.23 -0.06 -0.55 8.46 7.97 1d1iB1 SER 238 HA -0.06 0.07 0.30 -0.75 4.49 4.04 1d1iB1 SER 238 HB2 -0.04 0.02 0.02 -0.04 3.95 3.91 1d1iB1 SER 238 HB3 -0.04 0.02 0.07 -0.04 3.93 3.93 1d1iB1 LEU 239 H -0.06 0.21 -0.31 -0.55 8.37 7.67 1d1iB1 LEU 239 HA -0.13 0.05 0.41 -0.75 4.35 3.92 1d1iB1 LEU 239 HB2 0.06 0.07 0.09 -0.04 1.64 1.82 1d1iB1 LEU 239 HB3 -0.38 -0.01 -0.00 -0.04 1.64 1.21 1d1iB1 LEU 239 HG -0.06 0.19 0.11 -0.04 1.64 1.84 1d1iB1 LEU 239 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1d1iB1 LEU 239 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.65 1d1iB1 LEU 240 H 0.08 0.68 -0.10 -0.55 8.37 8.48 1d1iB1 LEU 240 HA 0.32 0.02 0.36 -0.75 4.35 4.30 1d1iB1 LEU 240 HB2 0.23 0.14 0.10 -0.04 1.64 2.07 1d1iB1 LEU 240 HB3 0.35 -0.05 -0.05 -0.04 1.64 1.85 1d1iB1 LEU 240 HG 0.33 -0.01 -0.04 -0.04 1.64 1.88 1d1iB1 LEU 240 HD13 0.41 -0.01 -0.17 -0.04 0.93 1.12 1d1iB1 LEU 240 HD23 0.19 -0.01 -0.11 -0.04 0.89 0.91 1d1iB1 LEU 241 H 0.07 0.54 -0.13 -0.55 8.37 8.31 1d1iB1 LEU 241 HA 0.18 0.01 0.33 -0.75 4.35 4.13 1d1iB1 LEU 241 HB2 0.18 0.02 0.06 -0.04 1.64 1.87 1d1iB1 LEU 241 HB3 0.06 0.05 0.08 -0.04 1.64 1.80 1d1iB1 LEU 241 HG 0.09 -0.02 -0.07 -0.04 1.64 1.60 1d1iB1 LEU 241 HD13 0.18 -0.01 0.00 -0.04 0.93 1.06 1d1iB1 LEU 241 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 1d1iB1 SER 242 H 0.03 0.60 -0.16 -0.55 8.46 8.38 1d1iB1 SER 242 HA 0.02 -0.01 0.45 -0.75 4.49 4.21 1d1iB1 SER 242 HB2 -0.05 0.13 0.15 -0.04 3.95 4.14 1d1iB1 SER 242 HB3 -0.03 -0.06 0.00 -0.04 3.93 3.80 1d1iB1 ALA 243 H 0.09 0.53 -0.18 -0.55 8.40 8.29 1d1iB1 ALA 243 HA 0.09 -0.02 0.41 -0.75 4.34 4.06 1d1iB1 ALA 243 HB3 0.26 0.03 0.04 -0.04 1.41 1.70 1d1iB1 GLN 244 H 0.11 0.54 -0.17 -0.55 8.47 8.40 1d1iB1 GLN 244 HA 0.06 0.01 0.47 -0.75 4.36 4.15 1d1iB1 GLN 244 HB2 0.10 -0.04 0.05 -0.04 2.15 2.22 1d1iB1 GLN 244 HB3 0.10 0.10 0.18 -0.04 2.02 2.37 1d1iB1 GLN 244 HG2 0.07 0.03 -0.27 -0.04 2.40 2.19 1d1iB1 GLN 244 HG3 0.06 0.12 -0.08 -0.04 2.39 2.45 1d1iB1 GLN 244 HE21 0.11 -0.15 -0.02 -0.04 6.97 6.86 1d1iB1 GLN 244 HE22 0.08 0.14 -0.12 -0.04 7.69 7.75 1d1iB1 ILE 245 H 0.06 0.59 -0.02 -0.55 8.25 8.34 1d1iB1 ILE 245 HA 0.04 0.02 0.40 -0.75 4.18 3.88 1d1iB1 ILE 245 HB 0.03 0.06 0.17 -0.04 1.89 2.11 1d1iB1 ILE 245 HG12 0.04 -0.04 0.04 -0.04 1.49 1.49 1d1iB1 ILE 245 HG13 0.06 0.09 0.09 -0.04 1.21 1.41 1d1iB1 ILE 245 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1d1iB1 ILE 245 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 1d1iB1 THR 246 H 0.04 0.48 -0.20 -0.55 8.28 8.05 1d1iB1 THR 246 HA 0.02 0.12 0.56 -0.75 4.39 4.34 1d1iB1 THR 246 HB 0.02 -0.06 0.10 -0.04 4.32 4.34 1d1iB1 THR 246 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1d1iB1 GLY 247 H 0.04 0.36 -0.30 -0.55 8.43 7.98 1d1iB1 GLY 247 HA2 0.03 0.02 0.33 -0.51 4.01 3.89 1d1iB1 GLY 247 HA3 0.02 0.01 0.43 -0.51 4.01 3.96 1d1iB1 MET 248 H 0.05 0.34 0.02 -0.55 8.47 8.34 1d1iB1 MET 248 HA 0.04 0.09 0.42 -0.75 4.52 4.31 1d1iB1 MET 248 HB2 0.12 -0.11 0.03 -0.04 2.15 2.16 1d1iB1 MET 248 HB3 0.11 0.11 0.01 -0.04 2.03 2.22 1d1iB1 MET 248 HG2 0.05 0.02 -0.04 -0.04 2.63 2.62 1d1iB1 MET 248 HG3 0.05 0.01 -0.05 -0.04 2.56 2.53 1d1iB1 MET 248 HE3 0.06 -0.01 -0.11 -0.04 2.10 2.00 1d1iB1 THR 249 H 0.03 0.31 0.17 -0.55 8.28 8.24 1d1iB1 THR 249 HA -0.01 0.13 0.61 -0.75 4.39 4.37 1d1iB1 THR 249 HB -0.00 -0.07 0.12 -0.04 4.32 4.33 1d1iB1 THR 249 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.01 1d1iB1 VAL 250 H -0.05 0.65 0.29 -0.55 8.24 8.58 1d1iB1 VAL 250 HA -0.13 0.35 1.12 -0.75 4.13 4.71 1d1iB1 VAL 250 HB -0.31 -0.01 -0.01 -0.04 2.12 1.75 1d1iB1 VAL 250 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.70 1d1iB1 VAL 250 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.65 1d1iB1 THR 251 H -0.20 0.49 0.31 -0.55 8.28 8.33 1d1iB1 THR 251 HA -0.13 0.32 1.09 -0.75 4.39 4.91 1d1iB1 THR 251 HB -0.10 -0.08 0.12 -0.04 4.32 4.21 1d1iB1 THR 251 HG23 -0.08 0.00 -0.20 -0.04 1.22 0.90 1d1iB1 ILE 252 H -0.19 0.58 0.27 -0.55 8.25 8.36 1d1iB1 ILE 252 HA -0.26 0.28 1.07 -0.75 4.18 4.52 1d1iB1 ILE 252 HB -0.33 -0.06 0.08 -0.04 1.89 1.54 1d1iB1 ILE 252 HG12 -0.62 0.04 -0.14 -0.04 1.49 0.73 1d1iB1 ILE 252 HG13 -0.35 -0.07 -0.33 -0.04 1.21 0.42 1d1iB1 ILE 252 HG23 -0.63 0.01 -0.23 -0.04 0.93 0.04 1d1iB1 ILE 252 HD13 -0.64 -0.00 -0.19 -0.04 0.88 0.02 1d1iB1 LYS 253 H -0.09 0.60 0.22 -0.55 8.42 8.59 1d1iB1 LYS 253 HA -0.07 0.18 0.89 -0.75 4.32 4.57 1d1iB1 LYS 253 HB2 -0.03 -0.12 0.00 -0.04 1.87 1.68 1d1iB1 LYS 253 HB3 -0.03 0.12 -0.34 -0.04 1.79 1.49 1d1iB1 LYS 253 HG2 -0.05 0.03 -0.41 -0.04 1.46 0.99 1d1iB1 LYS 253 HG3 -0.07 -0.14 -0.44 -0.04 1.46 0.77 1d1iB1 LYS 253 HD2 -0.04 -0.07 -0.18 -0.04 1.69 1.35 1d1iB1 LYS 253 HD3 -0.03 -0.07 -0.15 -0.04 1.68 1.39 1d1iB1 LYS 253 HE2 -0.02 -0.08 -0.07 -0.04 2.99 2.78 1d1iB1 LYS 253 HE3 -0.02 0.37 -0.03 -0.04 2.99 3.26 1d1iB1 THR 254 H -0.05 0.60 0.13 -0.55 8.28 8.41 1d1iB1 THR 254 HA -0.01 -0.00 0.53 -0.75 4.39 4.15 1d1iB1 THR 254 HB 0.02 0.03 -0.07 -0.04 4.32 4.26 1d1iB1 THR 254 HG23 -0.08 0.01 -0.39 -0.04 1.22 0.72 1d1iB1 ASN 255 H -0.02 0.13 0.15 -0.55 8.53 8.25 1d1iB1 ASN 255 HA -0.01 0.20 0.67 -0.75 4.76 4.86 1d1iB1 ASN 255 HB2 -0.00 -0.03 0.12 -0.04 2.88 2.93 1d1iB1 ASN 255 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1d1iB1 ASN 255 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 1d1iB1 ASN 255 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1d1iB1 ALA 256 H -0.05 0.10 -0.18 -0.55 8.40 7.72 1d1iB1 ALA 256 HA 0.02 0.17 0.60 -0.75 4.34 4.37 1d1iB1 ALA 256 HB3 -0.14 0.04 0.18 -0.04 1.41 1.46 1d1iB1 CYS 257 H -0.01 0.37 -0.38 -0.55 8.50 7.92 1d1iB1 CYS 257 HA -0.12 0.10 0.54 -0.75 4.58 4.36 1d1iB1 CYS 257 HB2 -0.04 0.15 -0.06 -0.04 2.97 2.97 1d1iB1 CYS 257 HB3 -0.01 0.01 0.16 -0.04 2.97 3.09 1d1iB1 HIS 258 H -0.27 0.56 0.13 -0.55 8.41 8.29 1d1iB1 HIS 258 HA 0.01 0.10 0.55 -0.75 4.63 4.53 1d1iB1 HIS 258 HB2 0.02 -0.01 0.04 -0.04 3.26 3.27 1d1iB1 HIS 258 HB3 0.01 0.09 -0.17 -0.04 3.20 3.08 1d1iB1 HIS 258 HD2 0.02 0.02 -0.27 -0.04 6.97 6.68 1d1iB1 HIS 258 HE1 0.07 0.01 -0.16 -0.04 7.75 7.63 1d1iB1 ASN 259 H 0.13 0.13 0.15 -0.55 8.53 8.39 1d1iB1 ASN 259 HA 0.07 0.04 0.56 -0.75 4.76 4.67 1d1iB1 ASN 259 HB2 0.08 -0.00 0.21 -0.04 2.88 3.12 1d1iB1 ASN 259 HB3 0.08 0.03 0.07 -0.04 2.79 2.92 1d1iB1 ASN 259 HD21 0.03 0.21 0.15 -0.04 7.03 7.38 1d1iB1 ASN 259 HD22 0.04 -0.03 0.12 -0.04 7.74 7.84 1d1iB1 GLY 260 H 0.11 0.71 0.44 -0.55 8.43 9.14 1d1iB1 GLY 260 HA2 0.18 -0.06 0.30 -0.51 4.01 3.93 1d1iB1 GLY 260 HA3 0.16 0.05 0.49 -0.51 4.01 4.20 1d1iB1 GLY 261 H -0.01 0.48 0.02 -0.55 8.43 8.38 1d1iB1 GLY 261 HA2 0.01 -0.01 0.59 -0.51 4.01 4.09 1d1iB1 GLY 261 HA3 -0.42 0.28 0.43 -0.51 4.01 3.79 1d1iB1 GLY 262 H -0.11 0.05 0.25 -0.55 8.43 8.06 1d1iB1 GLY 262 HA2 -1.26 0.32 0.82 -0.51 4.01 3.37 1d1iB1 GLY 262 HA3 -0.70 -0.05 0.38 -0.51 4.01 3.13 1d1iB1 PHE 263 H -0.65 0.50 0.45 -0.55 8.34 8.09 1d1iB1 PHE 263 HA -0.16 0.07 0.69 -0.75 4.62 4.47 1d1iB1 PHE 263 HB2 -0.12 0.06 0.08 -0.04 3.15 3.13 1d1iB1 PHE 263 HB3 -0.16 0.09 -0.27 -0.04 3.06 2.67 1d1iB1 PHE 263 HD2 -0.13 0.01 -0.36 -0.04 7.28 6.76 1d1iB1 PHE 263 HE2 -0.03 0.03 -0.38 -0.04 7.38 6.96 1d1iB1 PHE 263 HZ 0.05 0.00 -0.22 -0.04 7.32 7.12 1d1iB1 SER 264 H 0.06 0.10 0.29 -0.55 8.46 8.36 1d1iB1 SER 264 HA -0.18 0.09 0.64 -0.75 4.49 4.30 1d1iB1 SER 264 HB2 -0.04 -0.00 0.14 -0.04 3.95 4.01 1d1iB1 SER 264 HB3 -0.10 -0.01 0.06 -0.04 3.93 3.84 1d1iB1 GLU 265 H 0.13 0.12 0.28 -0.55 8.60 8.57 1d1iB1 GLU 265 HA 0.05 0.20 0.89 -0.75 4.29 4.68 1d1iB1 GLU 265 HB2 0.01 0.09 0.18 -0.04 2.09 2.33 1d1iB1 GLU 265 HB3 -0.00 0.05 -0.03 -0.04 1.99 1.97 1d1iB1 GLU 265 HG2 0.01 0.04 -0.08 -0.04 2.34 2.28 1d1iB1 GLU 265 HG3 0.02 -0.16 -0.02 -0.04 2.34 2.14 1d1iB1 VAL 266 H -0.00 0.31 0.24 -0.55 8.24 8.24 1d1iB1 VAL 266 HA -0.20 0.32 1.16 -0.75 4.13 4.66 1d1iB1 VAL 266 HB -0.35 -0.04 -0.10 -0.04 2.12 1.59 1d1iB1 VAL 266 HG13 -0.65 0.01 -0.23 -0.04 0.97 0.06 1d1iB1 VAL 266 HG23 0.12 0.01 -0.37 -0.04 0.95 0.66 1d1iB1 ILE 267 H -0.25 0.63 0.37 -0.55 8.25 8.45 1d1iB1 ILE 267 HA -0.07 0.15 0.87 -0.75 4.18 4.37 1d1iB1 ILE 267 HB -0.10 -0.07 0.13 -0.04 1.89 1.80 1d1iB1 ILE 267 HG12 -0.03 0.04 -0.05 -0.04 1.49 1.41 1d1iB1 ILE 267 HG13 -0.07 -0.07 -0.26 -0.04 1.21 0.78 1d1iB1 ILE 267 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.70 1d1iB1 ILE 267 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.72 1d1iB1 PHE 268 H 0.16 0.21 0.15 -0.55 8.34 8.31 1d1iB1 PHE 268 HA -0.01 0.23 0.89 -0.75 4.62 4.98 1d1iB1 PHE 268 HB2 0.00 -0.02 0.13 -0.04 3.15 3.22 1d1iB1 PHE 268 HB3 0.00 0.04 -0.03 -0.04 3.06 3.04 1d1iB1 PHE 268 HD2 0.01 0.03 -0.05 -0.04 7.28 7.23 1d1iB1 PHE 268 HE2 0.03 0.01 -0.17 -0.04 7.38 7.21 1d1iB1 PHE 268 HZ 0.04 -0.04 -0.16 -0.04 7.32 7.13 1d1iB1 ARG 269 H 0.07 0.74 0.18 -0.55 8.46 8.89 1d1iB1 ARG 269 HA 0.06 0.25 0.83 -0.75 4.34 4.73 1d1iB1 ARG 269 HB2 0.01 0.01 0.07 -0.04 1.90 1.95 1d1iB1 ARG 269 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1d1iB1 ARG 269 HG2 0.02 0.05 -0.23 -0.04 1.67 1.46 1d1iB1 ARG 269 HG3 -0.00 -0.01 -0.34 -0.04 1.67 1.27 1d1iB1 ARG 269 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.09 1d1iB1 ARG 269 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13