============================================================================= 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. HIS 35 0.900 -32.125 12.489 6.331 -99.200 -91.000 TYR 65 0.840 -23.959 14.310 -0.008 -99.200 -91.000 PHE 70 1.000 -25.020 25.710 -0.179 -99.200 -91.000 TRP 71 1.040 -16.776 25.723 2.382 -99.200 -91.000 TRP6 71 1.020 -15.714 27.124 0.809 -99.200 -91.000 HIS 74 0.900 -24.171 32.613 4.152 -99.200 -91.000 HIS 75 0.900 -19.681 39.722 6.472 -99.200 -91.000 HIS 76 0.900 -27.994 34.592 6.675 -99.200 -91.000 HIS 77 0.900 -26.667 43.059 8.788 -99.200 -91.000 HIS 78 0.900 -34.052 39.519 7.927 -99.200 -91.000 HIS 79 0.900 -29.900 46.211 3.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rnmA2 MET 217 HA 0.00 -0.08 0.23 -0.75 4.52 3.92 2rnmA2 MET 217 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.11 2rnmA2 MET 217 HB3 0.00 -0.01 -0.01 -0.04 2.03 1.97 2rnmA2 MET 217 HG2 0.00 -0.00 0.04 -0.04 2.63 2.62 2rnmA2 MET 217 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 2rnmA2 MET 217 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2rnmA2 LYS 218 H -0.00 0.23 0.16 -0.55 8.42 8.25 2rnmA2 LYS 218 HA -0.00 0.05 0.40 -0.75 4.32 4.01 2rnmA2 LYS 218 HB2 -0.00 -0.05 0.14 -0.04 1.87 1.92 2rnmA2 LYS 218 HB3 -0.00 0.24 0.06 -0.04 1.79 2.05 2rnmA2 LYS 218 HG2 -0.00 -0.07 -0.30 -0.04 1.46 1.06 2rnmA2 LYS 218 HG3 -0.00 -0.01 -0.29 -0.04 1.46 1.12 2rnmA2 LYS 218 HD2 -0.00 0.07 -0.11 -0.04 1.69 1.60 2rnmA2 LYS 218 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.49 2rnmA2 LYS 218 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.86 2rnmA2 LYS 218 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.91 2rnmA2 ILE 219 H -0.00 0.16 0.17 -0.55 8.25 8.03 2rnmA2 ILE 219 HA -0.00 0.19 0.94 -0.75 4.18 4.56 2rnmA2 ILE 219 HB -0.00 -0.00 0.03 -0.04 1.89 1.87 2rnmA2 ILE 219 HG12 -0.00 -0.02 -0.00 -0.04 1.49 1.42 2rnmA2 ILE 219 HG13 -0.00 0.06 -0.09 -0.04 1.21 1.14 2rnmA2 ILE 219 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.89 2rnmA2 ILE 219 HD13 -0.00 0.02 0.12 -0.04 0.88 0.98 2rnmA2 ASP 220 H -0.00 0.30 0.22 -0.55 8.40 8.38 2rnmA2 ASP 220 HA -0.00 0.07 0.39 -0.75 4.63 4.34 2rnmA2 ASP 220 HB2 -0.00 0.03 -0.46 -0.04 2.71 2.24 2rnmA2 ASP 220 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.67 2rnmA2 ALA 221 H -0.00 0.08 0.10 -0.55 8.40 8.04 2rnmA2 ALA 221 HA -0.00 -0.04 0.47 -0.75 4.34 4.01 2rnmA2 ALA 221 HB3 0.00 0.01 0.00 -0.04 1.41 1.38 2rnmA2 ILE 222 H -0.00 0.03 0.11 -0.55 8.25 7.84 2rnmA2 ILE 222 HA -0.00 0.26 0.72 -0.75 4.18 4.41 2rnmA2 ILE 222 HB -0.00 -0.09 0.14 -0.04 1.89 1.90 2rnmA2 ILE 222 HG12 -0.00 -0.00 0.04 -0.04 1.49 1.49 2rnmA2 ILE 222 HG13 -0.00 -0.10 -0.23 -0.04 1.21 0.83 2rnmA2 ILE 222 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 2rnmA2 ILE 222 HD13 -0.00 0.03 -0.08 -0.04 0.88 0.78 2rnmA2 VAL 223 H -0.00 0.14 0.11 -0.55 8.24 7.93 2rnmA2 VAL 223 HA -0.00 0.07 0.35 -0.75 4.13 3.80 2rnmA2 VAL 223 HB -0.01 0.07 0.03 -0.04 2.12 2.17 2rnmA2 VAL 223 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 2rnmA2 VAL 223 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.91 2rnmA2 GLY 224 H -0.00 -0.09 -0.43 -0.55 8.43 7.35 2rnmA2 GLY 224 HA2 -0.00 -0.08 0.08 -0.51 4.01 3.49 2rnmA2 GLY 224 HA3 -0.00 0.24 0.66 -0.51 4.01 4.40 2rnmA2 ARG 225 H -0.01 0.18 0.19 -0.55 8.46 8.27 2rnmA2 ARG 225 HA -0.01 0.08 0.40 -0.75 4.34 4.05 2rnmA2 ARG 225 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.89 2rnmA2 ARG 225 HB3 -0.01 0.22 0.10 -0.04 1.80 2.07 2rnmA2 ARG 225 HG2 -0.01 -0.09 -0.47 -0.04 1.67 1.07 2rnmA2 ARG 225 HG3 -0.01 -0.05 -0.21 -0.04 1.67 1.37 2rnmA2 ARG 225 HD2 -0.01 0.07 -0.15 -0.04 3.22 3.10 2rnmA2 ARG 225 HD3 -0.01 -0.01 -0.13 -0.04 3.22 3.03 2rnmA2 ASN 226 H -0.01 0.16 0.14 -0.55 8.53 8.28 2rnmA2 ASN 226 HA -0.02 0.37 0.97 -0.75 4.76 5.33 2rnmA2 ASN 226 HB2 -0.02 -0.00 0.10 -0.04 2.88 2.92 2rnmA2 ASN 226 HB3 -0.02 0.01 -0.07 -0.04 2.79 2.67 2rnmA2 ASN 226 HD21 -0.02 -0.12 -0.01 -0.04 7.03 6.84 2rnmA2 ASN 226 HD22 -0.02 0.11 0.03 -0.04 7.74 7.81 2rnmA2 SER 227 H -0.01 0.62 0.42 -0.55 8.46 8.93 2rnmA2 SER 227 HA -0.01 0.19 0.96 -0.75 4.49 4.87 2rnmA2 SER 227 HB2 -0.01 0.04 -0.03 -0.04 3.95 3.91 2rnmA2 SER 227 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.77 2rnmA2 ALA 228 H -0.01 0.26 0.11 -0.55 8.40 8.22 2rnmA2 ALA 228 HA -0.01 0.32 0.93 -0.75 4.34 4.83 2rnmA2 ALA 228 HB3 -0.00 -0.00 -0.13 -0.04 1.41 1.23 2rnmA2 LYS 229 H -0.00 0.61 0.37 -0.55 8.42 8.85 2rnmA2 LYS 229 HA -0.00 0.07 0.70 -0.75 4.32 4.34 2rnmA2 LYS 229 HB2 -0.00 -0.06 0.28 -0.04 1.87 2.05 2rnmA2 LYS 229 HB3 0.00 0.11 0.08 -0.04 1.79 1.94 2rnmA2 LYS 229 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 2rnmA2 LYS 229 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.49 2rnmA2 LYS 229 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2rnmA2 LYS 229 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 2rnmA2 LYS 229 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2rnmA2 LYS 229 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 2rnmA2 ASP 230 H 0.00 0.33 0.18 -0.55 8.40 8.36 2rnmA2 ASP 230 HA 0.00 0.08 0.50 -0.75 4.63 4.46 2rnmA2 ASP 230 HB2 0.00 0.10 -0.30 -0.04 2.71 2.47 2rnmA2 ASP 230 HB3 0.00 -0.13 0.03 -0.04 2.70 2.57 2rnmA2 ILE 231 H 0.01 0.25 0.08 -0.55 8.25 8.04 2rnmA2 ILE 231 HA 0.01 0.10 0.91 -0.75 4.18 4.44 2rnmA2 ILE 231 HB 0.01 0.02 0.04 -0.04 1.89 1.91 2rnmA2 ILE 231 HG12 0.00 0.09 -0.33 -0.04 1.49 1.21 2rnmA2 ILE 231 HG13 0.00 -0.08 -0.48 -0.04 1.21 0.62 2rnmA2 ILE 231 HG23 0.02 0.01 -0.21 -0.04 0.93 0.70 2rnmA2 ILE 231 HD13 0.00 0.01 -0.17 -0.04 0.88 0.68 2rnmA2 ARG 232 H 0.01 0.75 0.21 -0.55 8.46 8.88 2rnmA2 ARG 232 HA 0.01 0.16 1.00 -0.75 4.34 4.75 2rnmA2 ARG 232 HB2 0.01 -0.01 0.24 -0.04 1.90 2.10 2rnmA2 ARG 232 HB3 0.01 -0.00 0.03 -0.04 1.80 1.80 2rnmA2 ARG 232 HG2 0.01 0.06 -0.24 -0.04 1.67 1.45 2rnmA2 ARG 232 HG3 0.01 0.01 -0.14 -0.04 1.67 1.50 2rnmA2 ARG 232 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 2rnmA2 ARG 232 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 2rnmA2 THR 233 H 0.02 0.26 0.10 -0.55 8.28 8.11 2rnmA2 THR 233 HA 0.03 0.16 0.94 -0.75 4.39 4.76 2rnmA2 THR 233 HB 0.04 0.02 -0.18 -0.04 4.32 4.15 2rnmA2 THR 233 HG23 0.03 0.02 -0.41 -0.04 1.22 0.82 2rnmA2 GLU 234 H 0.02 0.43 0.15 -0.55 8.60 8.65 2rnmA2 GLU 234 HA 0.02 0.15 0.82 -0.75 4.29 4.52 2rnmA2 GLU 234 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 2rnmA2 GLU 234 HB3 0.01 0.06 -0.13 -0.04 1.99 1.89 2rnmA2 GLU 234 HG2 0.02 0.18 0.24 -0.04 2.34 2.73 2rnmA2 GLU 234 HG3 0.01 -0.08 -0.05 -0.04 2.34 2.18 2rnmA2 GLU 235 H 0.01 0.18 0.13 -0.55 8.60 8.37 2rnmA2 GLU 235 HA 0.01 0.06 0.43 -0.75 4.29 4.03 2rnmA2 GLU 235 HB2 0.01 0.02 -0.08 -0.04 2.09 2.00 2rnmA2 GLU 235 HB3 0.01 -0.02 0.39 -0.04 1.99 2.33 2rnmA2 GLU 235 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 2rnmA2 GLU 235 HG3 0.01 0.07 0.05 -0.04 2.34 2.42 2rnmA2 ARG 236 H 0.01 0.11 0.09 -0.55 8.46 8.11 2rnmA2 ARG 236 HA 0.01 0.06 0.28 -0.75 4.34 3.94 2rnmA2 ARG 236 HB2 0.01 0.06 0.16 -0.04 1.90 2.09 2rnmA2 ARG 236 HB3 0.01 -0.00 0.08 -0.04 1.80 1.84 2rnmA2 ARG 236 HG2 0.01 -0.23 -0.59 -0.04 1.67 0.81 2rnmA2 ARG 236 HG3 0.01 0.11 -0.09 -0.04 1.67 1.66 2rnmA2 ARG 236 HD2 0.00 0.05 -0.04 -0.04 3.22 3.20 2rnmA2 ARG 236 HD3 0.00 0.02 -0.01 -0.04 3.22 3.20 2rnmA2 ALA 237 H 0.02 -0.08 -0.58 -0.55 8.40 7.22 2rnmA2 ALA 237 HA 0.03 0.27 0.71 -0.75 4.34 4.60 2rnmA2 ALA 237 HB3 0.03 0.02 -0.19 -0.04 1.41 1.23 2rnmA2 ARG 238 H 0.07 0.80 0.28 -0.55 8.46 9.06 2rnmA2 ARG 238 HA 0.06 0.14 0.88 -0.75 4.34 4.67 2rnmA2 ARG 238 HB2 0.10 -0.03 -0.04 -0.04 1.90 1.89 2rnmA2 ARG 238 HB3 0.06 0.04 -0.17 -0.04 1.80 1.69 2rnmA2 ARG 238 HG2 0.11 0.11 0.13 -0.04 1.67 1.98 2rnmA2 ARG 238 HG3 0.23 -0.09 -0.17 -0.04 1.67 1.60 2rnmA2 ARG 238 HD2 0.06 -0.02 -0.09 -0.04 3.22 3.12 2rnmA2 ARG 238 HD3 0.09 -0.02 -0.09 -0.04 3.22 3.15 2rnmA2 VAL 239 H 0.07 0.23 0.06 -0.55 8.24 8.05 2rnmA2 VAL 239 HA 0.10 0.29 0.90 -0.75 4.13 4.67 2rnmA2 VAL 239 HB 0.03 0.02 -0.13 -0.04 2.12 2.00 2rnmA2 VAL 239 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.70 2rnmA2 VAL 239 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.85 2rnmA2 GLN 240 H 0.03 0.60 0.29 -0.55 8.47 8.85 2rnmA2 GLN 240 HA 0.01 0.19 0.95 -0.75 4.36 4.77 2rnmA2 GLN 240 HB2 0.07 -0.02 -0.12 -0.04 2.15 2.04 2rnmA2 GLN 240 HB3 -0.04 -0.05 -0.08 -0.04 2.02 1.82 2rnmA2 GLN 240 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 2rnmA2 GLN 240 HG3 0.04 0.01 -0.08 -0.04 2.39 2.32 2rnmA2 GLN 240 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 2rnmA2 GLN 240 HE22 0.00 0.03 -0.21 -0.04 7.69 7.47 2rnmA2 LEU 241 H -0.01 0.24 0.10 -0.55 8.37 8.15 2rnmA2 LEU 241 HA -0.06 0.29 1.02 -0.75 4.35 4.85 2rnmA2 LEU 241 HB2 -0.02 0.00 0.07 -0.04 1.64 1.66 2rnmA2 LEU 241 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.57 2rnmA2 LEU 241 HG -0.03 0.04 -0.30 -0.04 1.64 1.31 2rnmA2 LEU 241 HD13 -0.00 -0.03 -0.34 -0.04 0.93 0.51 2rnmA2 LEU 241 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.65 2rnmA2 GLY 242 H -0.05 0.82 0.27 -0.55 8.43 8.92 2rnmA2 GLY 242 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.82 2rnmA2 GLY 242 HA3 -0.02 0.12 0.83 -0.51 4.01 4.43 2rnmA2 ASN 243 H -0.03 0.26 0.08 -0.55 8.53 8.29 2rnmA2 ASN 243 HA -0.02 0.21 0.83 -0.75 4.76 5.02 2rnmA2 ASN 243 HB2 -0.03 0.03 -0.06 -0.04 2.88 2.78 2rnmA2 ASN 243 HB3 -0.04 -0.02 0.01 -0.04 2.79 2.71 2rnmA2 ASN 243 HD21 -0.15 -0.01 -0.21 -0.04 7.03 6.61 2rnmA2 ASN 243 HD22 -0.08 -0.00 -0.11 -0.04 7.74 7.51 2rnmA2 VAL 244 H 0.00 0.66 0.24 -0.55 8.24 8.59 2rnmA2 VAL 244 HA 0.01 0.18 0.94 -0.75 4.13 4.50 2rnmA2 VAL 244 HB 0.05 0.01 -0.08 -0.04 2.12 2.06 2rnmA2 VAL 244 HG13 -0.01 0.00 -0.26 -0.04 0.97 0.66 2rnmA2 VAL 244 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 2rnmA2 VAL 245 H 0.01 0.25 0.13 -0.55 8.24 8.09 2rnmA2 VAL 245 HA 0.08 0.10 1.04 -0.75 4.13 4.60 2rnmA2 VAL 245 HB -0.02 0.01 0.04 -0.04 2.12 2.11 2rnmA2 VAL 245 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2rnmA2 VAL 245 HG23 -0.10 0.03 -0.29 -0.04 0.95 0.55 2rnmA2 THR 246 H 0.07 0.59 0.29 -0.55 8.28 8.68 2rnmA2 THR 246 HA 0.03 0.17 0.73 -0.75 4.39 4.56 2rnmA2 THR 246 HB 0.03 -0.19 0.15 -0.04 4.32 4.27 2rnmA2 THR 246 HG23 0.02 -0.01 0.10 -0.04 1.22 1.29 2rnmA2 ALA 247 H 0.01 0.17 0.17 -0.55 8.40 8.21 2rnmA2 ALA 247 HA -0.01 0.14 0.42 -0.75 4.34 4.14 2rnmA2 ALA 247 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2rnmA2 ALA 248 H 0.00 0.03 -0.08 -0.55 8.40 7.81 2rnmA2 ALA 248 HA -0.04 0.15 0.38 -0.75 4.34 4.07 2rnmA2 ALA 248 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 2rnmA2 ALA 249 H 0.02 -0.04 -0.50 -0.55 8.40 7.34 2rnmA2 ALA 249 HA 0.10 0.08 0.29 -0.75 4.34 4.07 2rnmA2 ALA 249 HB3 0.13 -0.03 -0.21 -0.04 1.41 1.26 2rnmA2 LEU 250 H -0.01 0.23 -0.62 -0.55 8.37 7.42 2rnmA2 LEU 250 HA 0.00 -0.13 0.30 -0.75 4.35 3.77 2rnmA2 LEU 250 HB2 -0.03 0.03 0.18 -0.04 1.64 1.78 2rnmA2 LEU 250 HB3 -0.07 0.04 0.17 -0.04 1.64 1.74 2rnmA2 LEU 250 HG -0.02 -0.06 -0.02 -0.04 1.64 1.50 2rnmA2 LEU 250 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2rnmA2 LEU 250 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.63 2rnmA2 HIS 251 H 0.08 -0.03 0.24 -0.55 8.41 8.15 2rnmA2 HIS 251 HA 0.01 0.17 0.86 -0.75 4.63 4.91 2rnmA2 HIS 251 HB2 0.04 0.13 0.07 -0.04 3.26 3.46 2rnmA2 HIS 251 HB3 0.02 0.03 0.06 -0.04 3.20 3.27 2rnmA2 HIS 251 HD2 0.01 -0.05 0.07 -0.04 6.97 6.96 2rnmA2 HIS 251 HE1 0.01 -0.06 -0.00 -0.04 7.75 7.65 2rnmA2 GLY 252 H 0.13 0.10 0.14 -0.55 8.43 8.24 2rnmA2 GLY 252 HA2 0.03 -0.03 0.39 -0.51 4.01 3.89 2rnmA2 GLY 252 HA3 0.05 0.23 0.84 -0.51 4.01 4.63 2rnmA2 GLY 253 H 0.01 0.23 0.19 -0.55 8.43 8.32 2rnmA2 GLY 253 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 2rnmA2 GLY 253 HA3 0.02 0.11 0.45 -0.51 4.01 4.08 2rnmA2 ILE 254 H 0.01 0.23 0.17 -0.55 8.25 8.11 2rnmA2 ILE 254 HA -0.01 0.16 0.92 -0.75 4.18 4.50 2rnmA2 ILE 254 HB -0.00 0.01 -0.10 -0.04 1.89 1.75 2rnmA2 ILE 254 HG12 -0.00 -0.01 -0.04 -0.04 1.49 1.39 2rnmA2 ILE 254 HG13 -0.00 0.18 -0.19 -0.04 1.21 1.15 2rnmA2 ILE 254 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.87 2rnmA2 ILE 254 HD13 -0.01 0.01 0.11 -0.04 0.88 0.94 2rnmA2 ARG 255 H -0.01 0.17 0.15 -0.55 8.46 8.21 2rnmA2 ARG 255 HA 0.01 0.07 0.79 -0.75 4.34 4.45 2rnmA2 ARG 255 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 2rnmA2 ARG 255 HB3 0.00 0.15 0.04 -0.04 1.80 1.95 2rnmA2 ARG 255 HG2 0.00 0.05 -0.01 -0.04 1.67 1.66 2rnmA2 ARG 255 HG3 0.01 -0.02 -0.12 -0.04 1.67 1.50 2rnmA2 ARG 255 HD2 -0.03 -0.03 -0.09 -0.04 3.22 3.03 2rnmA2 ARG 255 HD3 -0.02 0.01 0.07 -0.04 3.22 3.24 2rnmA2 ILE 256 H 0.01 0.02 0.25 -0.55 8.25 7.98 2rnmA2 ILE 256 HA 0.00 0.22 0.93 -0.75 4.18 4.58 2rnmA2 ILE 256 HB 0.00 0.01 -0.05 -0.04 1.89 1.82 2rnmA2 ILE 256 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.39 2rnmA2 ILE 256 HG13 0.00 0.03 0.13 -0.04 1.21 1.33 2rnmA2 ILE 256 HG23 0.00 -0.00 -0.01 -0.04 0.93 0.88 2rnmA2 ILE 256 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 2rnmA2 SER 257 H 0.01 -0.13 0.19 -0.55 8.46 7.98 2rnmA2 SER 257 HA 0.00 0.19 0.79 -0.75 4.49 4.71 2rnmA2 SER 257 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 2rnmA2 SER 257 HB3 0.00 -0.08 0.17 -0.04 3.93 3.98 2rnmA2 ASP 258 H 0.00 0.04 0.11 -0.55 8.40 8.00 2rnmA2 ASP 258 HA 0.00 0.12 0.32 -0.75 4.63 4.32 2rnmA2 ASP 258 HB2 0.00 -0.04 0.01 -0.04 2.71 2.64 2rnmA2 ASP 258 HB3 0.00 0.14 0.03 -0.04 2.70 2.83 2rnmA2 GLN 259 H 0.00 0.36 0.10 -0.55 8.47 8.38 2rnmA2 GLN 259 HA 0.01 0.12 0.69 -0.75 4.36 4.42 2rnmA2 GLN 259 HB2 0.00 0.11 -0.13 -0.04 2.15 2.09 2rnmA2 GLN 259 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 2rnmA2 GLN 259 HG2 0.01 -0.01 0.04 -0.04 2.40 2.41 2rnmA2 GLN 259 HG3 0.02 -0.18 0.16 -0.04 2.39 2.36 2rnmA2 GLN 259 HE21 0.04 -0.08 0.06 -0.04 6.97 6.95 2rnmA2 GLN 259 HE22 0.03 -0.05 0.01 -0.04 7.69 7.64 2rnmA2 THR 260 H 0.01 0.13 0.13 -0.55 8.28 8.00 2rnmA2 THR 260 HA 0.00 0.11 0.68 -0.75 4.39 4.43 2rnmA2 THR 260 HB 0.00 0.03 -0.01 -0.04 4.32 4.30 2rnmA2 THR 260 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 2rnmA2 THR 261 H -0.00 0.18 0.16 -0.55 8.28 8.07 2rnmA2 THR 261 HA -0.01 0.05 0.98 -0.75 4.39 4.67 2rnmA2 THR 261 HB -0.00 0.01 0.17 -0.04 4.32 4.46 2rnmA2 THR 261 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 2rnmA2 ASN 262 H -0.01 0.24 0.13 -0.55 8.53 8.34 2rnmA2 ASN 262 HA -0.02 0.12 0.79 -0.75 4.76 4.91 2rnmA2 ASN 262 HB2 -0.03 -0.00 0.03 -0.04 2.88 2.84 2rnmA2 ASN 262 HB3 -0.03 0.00 -0.00 -0.04 2.79 2.72 2rnmA2 ASN 262 HD21 -0.02 0.02 -0.16 -0.04 7.03 6.82 2rnmA2 ASN 262 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.67 2rnmA2 SER 263 H -0.01 0.24 0.19 -0.55 8.46 8.33 2rnmA2 SER 263 HA -0.01 0.23 0.97 -0.75 4.49 4.92 2rnmA2 SER 263 HB2 -0.01 -0.01 -0.08 -0.04 3.95 3.81 2rnmA2 SER 263 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.88 2rnmA2 VAL 264 H -0.01 0.78 0.30 -0.55 8.24 8.76 2rnmA2 VAL 264 HA -0.01 0.15 0.98 -0.75 4.13 4.50 2rnmA2 VAL 264 HB -0.01 -0.01 -0.08 -0.04 2.12 1.98 2rnmA2 VAL 264 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 2rnmA2 VAL 264 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.72 2rnmA2 GLU 265 H -0.00 0.17 0.12 -0.55 8.60 8.34 2rnmA2 GLU 265 HA -0.00 0.08 0.59 -0.75 4.29 4.20 2rnmA2 GLU 265 HB2 0.00 0.02 0.21 -0.04 2.09 2.28 2rnmA2 GLU 265 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 2rnmA2 GLU 265 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 2rnmA2 GLU 265 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 2rnmA2 THR 266 H 0.00 0.14 0.14 -0.55 8.28 8.01 2rnmA2 THR 266 HA 0.00 0.29 0.98 -0.75 4.39 4.91 2rnmA2 THR 266 HB 0.01 -0.01 0.05 -0.04 4.32 4.32 2rnmA2 THR 266 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 2rnmA2 VAL 267 H 0.01 0.46 0.14 -0.55 8.24 8.30 2rnmA2 VAL 267 HA 0.01 0.17 0.96 -0.75 4.13 4.53 2rnmA2 VAL 267 HB 0.01 -0.11 0.14 -0.04 2.12 2.12 2rnmA2 VAL 267 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 2rnmA2 VAL 267 HG23 0.00 0.02 -0.22 -0.04 0.95 0.72 2rnmA2 VAL 268 H 0.02 0.23 0.12 -0.55 8.24 8.07 2rnmA2 VAL 268 HA 0.02 0.27 1.03 -0.75 4.13 4.69 2rnmA2 VAL 268 HB 0.02 -0.00 0.07 -0.04 2.12 2.16 2rnmA2 VAL 268 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2rnmA2 VAL 268 HG23 0.01 0.03 -0.26 -0.04 0.95 0.69 2rnmA2 GLY 269 H 0.02 0.56 0.27 -0.55 8.43 8.74 2rnmA2 GLY 269 HA2 0.03 0.19 0.98 -0.51 4.01 4.70 2rnmA2 GLY 269 HA3 0.04 -0.02 0.27 -0.51 4.01 3.79 2rnmA2 LYS 270 H 0.02 0.29 0.14 -0.55 8.42 8.32 2rnmA2 LYS 270 HA 0.02 0.12 0.89 -0.75 4.32 4.59 2rnmA2 LYS 270 HB2 0.01 0.01 -0.16 -0.04 1.87 1.69 2rnmA2 LYS 270 HB3 0.01 0.04 0.02 -0.04 1.79 1.82 2rnmA2 LYS 270 HG2 0.01 0.05 -0.16 -0.04 1.46 1.31 2rnmA2 LYS 270 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 2rnmA2 LYS 270 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2rnmA2 LYS 270 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 2rnmA2 LYS 270 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2rnmA2 LYS 270 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2rnmA2 GLY 271 H 0.01 0.08 0.06 -0.55 8.43 8.03 2rnmA2 GLY 271 HA2 0.01 -0.06 0.39 -0.51 4.01 3.83 2rnmA2 GLY 271 HA3 0.01 0.06 0.37 -0.51 4.01 3.95 2rnmA2 GLU 272 H 0.01 0.20 0.13 -0.55 8.60 8.39 2rnmA2 GLU 272 HA 0.01 0.35 0.19 -0.75 4.29 4.09 2rnmA2 GLU 272 HB2 0.00 -0.14 -0.08 -0.04 2.09 1.84 2rnmA2 GLU 272 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 2rnmA2 GLU 272 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 2rnmA2 GLU 272 HG3 0.00 0.06 0.09 -0.04 2.34 2.45 2rnmA2 SER 273 H 0.03 0.07 -0.29 -0.55 8.46 7.72 2rnmA2 SER 273 HA 0.04 0.21 0.61 -0.75 4.49 4.58 2rnmA2 SER 273 HB2 0.03 -0.03 -0.12 -0.04 3.95 3.80 2rnmA2 SER 273 HB3 0.05 -0.08 -0.07 -0.04 3.93 3.78 2rnmA2 ARG 274 H 0.09 0.22 0.19 -0.55 8.46 8.40 2rnmA2 ARG 274 HA 0.19 0.35 1.03 -0.75 4.34 5.15 2rnmA2 ARG 274 HB2 -0.03 -0.01 0.10 -0.04 1.90 1.92 2rnmA2 ARG 274 HB3 0.14 -0.04 -0.03 -0.04 1.80 1.83 2rnmA2 ARG 274 HG2 -0.10 -0.04 -0.09 -0.04 1.67 1.41 2rnmA2 ARG 274 HG3 0.02 0.07 -0.60 -0.04 1.67 1.12 2rnmA2 ARG 274 HD2 -0.05 0.29 -0.03 -0.04 3.22 3.40 2rnmA2 ARG 274 HD3 -0.08 -0.06 0.06 -0.04 3.22 3.09 2rnmA2 VAL 275 H 0.28 0.59 0.26 -0.55 8.24 8.82 2rnmA2 VAL 275 HA 0.21 0.15 0.87 -0.75 4.13 4.60 2rnmA2 VAL 275 HB 0.06 -0.05 0.02 -0.04 2.12 2.11 2rnmA2 VAL 275 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2rnmA2 VAL 275 HG23 0.10 0.06 -0.39 -0.04 0.95 0.68 2rnmA2 LEU 276 H -0.42 0.23 0.06 -0.55 8.37 7.70 2rnmA2 LEU 276 HA -0.29 0.24 1.02 -0.75 4.35 4.56 2rnmA2 LEU 276 HB2 -2.61 -0.01 -0.05 -0.04 1.64 -1.07 2rnmA2 LEU 276 HB3 -0.99 0.02 -0.02 -0.04 1.64 0.61 2rnmA2 LEU 276 HG -1.41 -0.03 -0.15 -0.04 1.64 0.01 2rnmA2 LEU 276 HD13 -0.28 0.03 -0.30 -0.04 0.93 0.34 2rnmA2 LEU 276 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.75 2rnmA2 ILE 277 H -0.15 0.84 0.25 -0.55 8.25 8.64 2rnmA2 ILE 277 HA -0.12 0.14 0.88 -0.75 4.18 4.33 2rnmA2 ILE 277 HB -0.06 -0.05 0.20 -0.04 1.89 1.94 2rnmA2 ILE 277 HG12 -0.06 0.01 -0.24 -0.04 1.49 1.16 2rnmA2 ILE 277 HG13 -0.03 0.00 -0.13 -0.04 1.21 1.01 2rnmA2 ILE 277 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.71 2rnmA2 ILE 277 HD13 -0.05 0.01 -0.17 -0.04 0.88 0.63 2rnmA2 GLY 278 H -0.11 0.30 0.16 -0.55 8.43 8.24 2rnmA2 GLY 278 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.76 2rnmA2 GLY 278 HA3 -0.06 0.37 0.81 -0.51 4.01 4.62 2rnmA2 ASN 279 H -0.02 0.30 0.29 -0.55 8.53 8.56 2rnmA2 ASN 279 HA -0.01 0.18 0.89 -0.75 4.76 5.08 2rnmA2 ASN 279 HB2 0.16 0.06 0.04 -0.04 2.88 3.09 2rnmA2 ASN 279 HB3 0.05 0.00 0.06 -0.04 2.79 2.86 2rnmA2 ASN 279 HD21 0.07 -0.02 0.03 -0.04 7.03 7.07 2rnmA2 ASN 279 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 2rnmA2 GLU 280 H 0.01 0.21 0.20 -0.55 8.60 8.47 2rnmA2 GLU 280 HA 0.08 0.34 1.02 -0.75 4.29 4.97 2rnmA2 GLU 280 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.02 2rnmA2 GLU 280 HB3 -0.04 0.02 -0.18 -0.04 1.99 1.75 2rnmA2 GLU 280 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 2rnmA2 GLU 280 HG3 -0.08 -0.01 0.08 -0.04 2.34 2.28 2rnmA2 TYR 281 H 0.15 0.56 0.28 -0.55 8.29 8.73 2rnmA2 TYR 281 HA -0.06 0.16 0.94 -0.75 4.56 4.85 2rnmA2 TYR 281 HB2 -0.02 0.03 0.15 -0.04 3.06 3.17 2rnmA2 TYR 281 HB3 -0.01 0.01 -0.00 -0.04 2.98 2.93 2rnmA2 TYR 281 HD2 -0.01 -0.05 -0.36 -0.04 7.15 6.68 2rnmA2 TYR 281 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 2rnmA2 GLY 282 H -0.10 0.25 -0.03 -0.55 8.43 8.00 2rnmA2 GLY 282 HA2 0.02 -0.03 0.32 -0.51 4.01 3.81 2rnmA2 GLY 282 HA3 -0.02 0.08 0.46 -0.51 4.01 4.02 2rnmA2 GLY 283 H -0.17 0.17 -0.09 -0.55 8.43 7.80 2rnmA2 GLY 283 HA2 -0.20 0.05 0.29 -0.51 4.01 3.64 2rnmA2 GLY 283 HA3 -0.04 0.22 0.94 -0.51 4.01 4.62 2rnmA2 LYS 284 H 0.02 0.20 0.00 -0.55 8.42 8.09 2rnmA2 LYS 284 HA 0.11 0.03 0.38 -0.75 4.32 4.09 2rnmA2 LYS 284 HB2 0.06 0.05 0.00 -0.04 1.87 1.94 2rnmA2 LYS 284 HB3 0.05 0.04 0.10 -0.04 1.79 1.95 2rnmA2 LYS 284 HG2 0.03 -0.07 0.03 -0.04 1.46 1.40 2rnmA2 LYS 284 HG3 0.03 0.02 -0.03 -0.04 1.46 1.44 2rnmA2 LYS 284 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2rnmA2 LYS 284 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2rnmA2 LYS 284 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 2rnmA2 LYS 284 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2rnmA2 GLY 285 H 0.18 0.12 0.14 -0.55 8.43 8.32 2rnmA2 GLY 285 HA2 0.11 -0.04 0.37 -0.51 4.01 3.95 2rnmA2 GLY 285 HA3 0.08 0.13 0.64 -0.51 4.01 4.36 2rnmA2 PHE 286 H 0.14 0.26 -0.71 -0.55 8.34 7.48 2rnmA2 PHE 286 HA 0.11 -0.10 0.22 -0.75 4.62 4.10 2rnmA2 PHE 286 HB2 0.12 -0.06 -0.46 -0.04 3.15 2.72 2rnmA2 PHE 286 HB3 0.15 0.11 0.04 -0.04 3.06 3.33 2rnmA2 PHE 286 HD2 0.12 -0.05 0.02 -0.04 7.28 7.32 2rnmA2 PHE 286 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.37 2rnmA2 PHE 286 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 2rnmA2 TRP 287 H 0.68 0.03 0.06 -0.55 7.97 8.19 2rnmA2 TRP 287 HA 0.08 -0.10 0.30 -0.75 4.62 4.15 2rnmA2 TRP 287 HB2 0.13 -0.05 0.05 -0.04 3.23 3.32 2rnmA2 TRP 287 HB3 0.18 0.02 0.12 -0.04 3.23 3.52 2rnmA2 TRP 287 HD1 0.05 -0.05 -0.11 -0.04 7.22 7.07 2rnmA2 TRP 287 HE1 0.04 -0.02 -0.19 -0.04 10.20 9.99 2rnmA2 TRP 287 HE3 0.07 0.00 -0.02 -0.04 7.59 7.60 2rnmA2 TRP 287 HZ2 0.03 -0.03 -0.34 -0.04 7.44 7.06 2rnmA2 TRP 287 HZ3 0.03 0.04 -0.02 -0.04 7.13 7.13 2rnmA2 TRP 287 HH2 0.03 0.22 -0.57 -0.04 7.19 6.82 2rnmA2 ASP 288 H 0.19 -0.03 0.17 -0.55 8.40 8.17 2rnmA2 ASP 288 HA -0.04 -0.06 0.31 -0.75 4.63 4.08 2rnmA2 ASP 288 HB2 -0.74 -0.12 -0.33 -0.04 2.71 1.47 2rnmA2 ASP 288 HB3 -0.50 0.23 0.05 -0.04 2.70 2.44 2rnmA2 ASN 289 H -0.14 0.04 0.16 -0.55 8.53 8.04 2rnmA2 ASN 289 HA -0.15 0.24 0.86 -0.75 4.76 4.96 2rnmA2 ASN 289 HB2 -0.13 -0.01 0.03 -0.04 2.88 2.74 2rnmA2 ASN 289 HB3 -0.15 0.01 0.11 -0.04 2.79 2.71 2rnmA2 ASN 289 HD21 -0.07 0.08 -0.08 -0.04 7.03 6.93 2rnmA2 ASN 289 HD22 -0.03 -0.04 -0.09 -0.04 7.74 7.54 2rnmA2 HIS 290 H -0.59 0.12 0.15 -0.55 8.41 7.54 2rnmA2 HIS 290 HA -0.10 0.24 0.88 -0.75 4.63 4.90 2rnmA2 HIS 290 HB2 -0.08 -0.09 0.09 -0.04 3.26 3.15 2rnmA2 HIS 290 HB3 -0.11 0.10 -0.09 -0.04 3.20 3.06 2rnmA2 HIS 290 HD2 -0.27 0.06 -0.55 -0.04 6.97 6.17 2rnmA2 HIS 290 HE1 -0.05 -0.04 -0.07 -0.04 7.75 7.54 2rnmA2 HIS 291 H 0.20 0.16 0.09 -0.55 8.41 8.31 2rnmA2 HIS 291 HA 0.04 0.10 0.59 -0.75 4.63 4.61 2rnmA2 HIS 291 HB2 0.02 -0.02 0.18 -0.04 3.26 3.40 2rnmA2 HIS 291 HB3 0.04 0.02 0.10 -0.04 3.20 3.31 2rnmA2 HIS 291 HD2 0.04 0.05 -0.05 -0.04 6.97 6.97 2rnmA2 HIS 291 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2rnmA2 HIS 292 H 0.10 0.26 0.24 -0.55 8.41 8.47 2rnmA2 HIS 292 HA 0.16 0.11 0.67 -0.75 4.63 4.81 2rnmA2 HIS 292 HB2 -0.09 0.07 0.10 -0.04 3.26 3.30 2rnmA2 HIS 292 HB3 -0.03 -0.01 -0.04 -0.04 3.20 3.08 2rnmA2 HIS 292 HD2 0.00 -0.11 0.01 -0.04 6.97 6.83 2rnmA2 HIS 292 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.73 2rnmA2 HIS 293 H 0.35 0.17 0.05 -0.55 8.41 8.43 2rnmA2 HIS 293 HA 0.08 -0.01 0.42 -0.75 4.63 4.36 2rnmA2 HIS 293 HB2 0.15 0.10 -0.54 -0.04 3.26 2.93 2rnmA2 HIS 293 HB3 0.17 -0.01 -0.12 -0.04 3.20 3.19 2rnmA2 HIS 293 HD2 0.10 0.14 -0.08 -0.04 6.97 7.09 2rnmA2 HIS 293 HE1 0.06 -0.03 0.02 -0.04 7.75 7.76 2rnmA2 HIS 294 H -0.07 0.12 0.10 -0.55 8.41 8.01 2rnmA2 HIS 294 HA 0.07 0.01 0.44 -0.75 4.63 4.39 2rnmA2 HIS 294 HB2 -0.10 -0.02 0.17 -0.04 3.26 3.27 2rnmA2 HIS 294 HB3 -0.06 0.05 -0.02 -0.04 3.20 3.13 2rnmA2 HIS 294 HD2 0.02 0.05 0.04 -0.04 6.97 7.03 2rnmA2 HIS 294 HE1 -0.05 0.00 0.00 -0.04 7.75 7.66 2rnmA2 HIS 295 H 0.22 0.17 0.15 -0.55 8.41 8.41 2rnmA2 HIS 295 HA 0.10 0.09 0.26 -0.75 4.63 4.33 2rnmA2 HIS 295 HB2 0.13 0.12 -0.47 -0.04 3.26 3.00 2rnmA2 HIS 295 HB3 0.07 -0.02 0.03 -0.04 3.20 3.23 2rnmA2 HIS 295 HD2 0.10 -0.02 -0.09 -0.04 6.97 6.92 2rnmA2 HIS 295 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72