============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 15 1.000 6.866 -15.600 -1.897 -99.200 -91.000 HIS 16 0.900 4.595 -11.797 -8.891 -99.200 -91.000 PHE 19 1.000 -3.338 -4.797 -4.156 -99.200 -91.000 HIS 33 0.900 1.906 15.478 -0.125 -99.200 -91.000 PHE 58 1.000 -2.417 1.259 -5.203 -99.200 -91.000 TYR 61 0.840 7.272 -4.690 -8.238 -99.200 -91.000 PHE 74 1.000 0.048 -0.012 6.335 -99.200 -91.000 PHE 77 1.000 -11.847 -3.336 -0.985 -99.200 -91.000 PHE 81 1.000 -11.078 7.444 6.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpqA9 GLY 205 HA2 0.01 -0.05 0.12 -0.51 4.01 3.59 2cpqA9 GLY 205 HA3 0.03 -0.04 0.19 -0.51 4.01 3.68 2cpqA9 SER 206 H 0.00 0.24 0.09 -0.55 8.46 8.24 2cpqA9 SER 206 HA 0.02 0.13 0.83 -0.75 4.49 4.72 2cpqA9 SER 206 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 2cpqA9 SER 206 HB3 -0.00 0.11 -0.14 -0.04 3.93 3.86 2cpqA9 SER 207 H 0.01 0.18 0.14 -0.55 8.46 8.24 2cpqA9 SER 207 HA 0.01 0.05 0.39 -0.75 4.49 4.18 2cpqA9 SER 207 HB2 0.01 0.03 0.18 -0.04 3.95 4.12 2cpqA9 SER 207 HB3 0.01 -0.03 0.16 -0.04 3.93 4.02 2cpqA9 GLY 208 H 0.00 0.16 -0.12 -0.55 8.43 7.93 2cpqA9 GLY 208 HA2 -0.00 0.04 0.26 -0.51 4.01 3.81 2cpqA9 GLY 208 HA3 0.00 0.18 0.85 -0.51 4.01 4.53 2cpqA9 SER 209 H 0.00 0.06 -0.12 -0.55 8.46 7.86 2cpqA9 SER 209 HA 0.00 -0.00 0.35 -0.75 4.49 4.08 2cpqA9 SER 209 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 2cpqA9 SER 209 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 2cpqA9 SER 210 H 0.00 0.12 0.23 -0.55 8.46 8.27 2cpqA9 SER 210 HA 0.01 0.21 0.84 -0.75 4.49 4.79 2cpqA9 SER 210 HB2 0.00 -0.08 0.12 -0.04 3.95 3.94 2cpqA9 SER 210 HB3 0.00 0.18 -0.04 -0.04 3.93 4.03 2cpqA9 GLY 211 H 0.01 0.14 0.09 -0.55 8.43 8.12 2cpqA9 GLY 211 HA2 0.00 -0.01 0.40 -0.51 4.01 3.90 2cpqA9 GLY 211 HA3 0.00 0.17 0.82 -0.51 4.01 4.50 2cpqA9 THR 212 H 0.01 0.17 0.19 -0.55 8.28 8.10 2cpqA9 THR 212 HA 0.01 0.15 0.94 -0.75 4.39 4.73 2cpqA9 THR 212 HB 0.01 0.07 0.06 -0.04 4.32 4.42 2cpqA9 THR 212 HG23 0.02 0.07 0.05 -0.04 1.22 1.32 2cpqA9 LYS 213 H 0.01 0.09 0.16 -0.55 8.42 8.13 2cpqA9 LYS 213 HA 0.00 0.16 0.65 -0.75 4.32 4.39 2cpqA9 LYS 213 HB2 0.01 0.00 0.12 -0.04 1.87 1.95 2cpqA9 LYS 213 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 2cpqA9 LYS 213 HG2 0.00 0.04 0.00 -0.04 1.46 1.46 2cpqA9 LYS 213 HG3 0.00 0.02 -0.03 -0.04 1.46 1.42 2cpqA9 LYS 213 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 2cpqA9 LYS 213 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 2cpqA9 LYS 213 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2cpqA9 LYS 213 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.95 2cpqA9 GLN 214 H -0.01 0.12 0.09 -0.55 8.47 8.13 2cpqA9 GLN 214 HA -0.01 0.28 0.69 -0.75 4.36 4.56 2cpqA9 GLN 214 HB2 -0.02 0.00 0.10 -0.04 2.15 2.20 2cpqA9 GLN 214 HB3 -0.02 -0.04 0.18 -0.04 2.02 2.10 2cpqA9 GLN 214 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.33 2cpqA9 GLN 214 HG3 -0.05 0.03 0.03 -0.04 2.39 2.37 2cpqA9 GLN 214 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.81 2cpqA9 GLN 214 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 2cpqA9 LEU 215 H 0.00 0.20 -0.62 -0.55 8.37 7.41 2cpqA9 LEU 215 HA -0.00 0.06 0.51 -0.75 4.35 4.16 2cpqA9 LEU 215 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 2cpqA9 LEU 215 HB3 0.02 0.03 0.00 -0.04 1.64 1.65 2cpqA9 LEU 215 HG 0.02 0.21 0.02 -0.04 1.64 1.84 2cpqA9 LEU 215 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2cpqA9 LEU 215 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 2cpqA9 ALA 216 H 0.01 0.05 0.12 -0.55 8.40 8.03 2cpqA9 ALA 216 HA -0.00 0.10 0.39 -0.75 4.34 4.08 2cpqA9 ALA 216 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2cpqA9 ALA 217 H 0.09 0.16 0.08 -0.55 8.40 8.19 2cpqA9 ALA 217 HA 0.09 0.12 0.80 -0.75 4.34 4.60 2cpqA9 ALA 217 HB3 0.20 0.08 -0.20 -0.04 1.41 1.45 2cpqA9 ALA 218 H 0.10 0.11 0.20 -0.55 8.40 8.26 2cpqA9 ALA 218 HA -0.03 0.08 0.50 -0.75 4.34 4.14 2cpqA9 ALA 218 HB3 -0.03 0.00 0.17 -0.04 1.41 1.52 2cpqA9 PHE 219 H 0.23 0.30 0.08 -0.55 8.34 8.39 2cpqA9 PHE 219 HA -0.11 0.17 0.92 -0.75 4.62 4.85 2cpqA9 PHE 219 HB2 -0.00 -0.03 -0.17 -0.04 3.15 2.91 2cpqA9 PHE 219 HB3 -0.05 0.03 -0.09 -0.04 3.06 2.91 2cpqA9 PHE 219 HD2 -0.04 0.17 0.03 -0.04 7.28 7.40 2cpqA9 PHE 219 HE2 -0.02 0.05 0.05 -0.04 7.38 7.42 2cpqA9 PHE 219 HZ -0.02 0.04 0.03 -0.04 7.32 7.33 2cpqA9 HIS 220 H -0.36 0.22 0.17 -0.55 8.41 7.89 2cpqA9 HIS 220 HA 0.01 0.21 1.05 -0.75 4.63 5.14 2cpqA9 HIS 220 HB2 -0.12 0.05 0.01 -0.04 3.26 3.16 2cpqA9 HIS 220 HB3 0.04 0.02 -0.12 -0.04 3.20 3.10 2cpqA9 HIS 220 HD2 0.01 0.09 -0.07 -0.04 6.97 6.96 2cpqA9 HIS 220 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2cpqA9 GLU 221 H -0.00 0.72 0.33 -0.55 8.60 9.11 2cpqA9 GLU 221 HA 0.13 0.17 0.98 -0.75 4.29 4.81 2cpqA9 GLU 221 HB2 0.11 -0.02 0.09 -0.04 2.09 2.23 2cpqA9 GLU 221 HB3 0.29 0.04 -0.05 -0.04 1.99 2.22 2cpqA9 GLU 221 HG2 0.08 -0.07 -0.39 -0.04 2.34 1.92 2cpqA9 GLU 221 HG3 0.09 0.05 -0.25 -0.04 2.34 2.19 2cpqA9 GLU 222 H 0.16 0.21 0.10 -0.55 8.60 8.53 2cpqA9 GLU 222 HA -0.13 0.29 0.85 -0.75 4.29 4.55 2cpqA9 GLU 222 HB2 -0.03 0.04 -0.16 -0.04 2.09 1.90 2cpqA9 GLU 222 HB3 0.06 -0.01 0.05 -0.04 1.99 2.05 2cpqA9 GLU 222 HG2 -0.06 0.01 -0.18 -0.04 2.34 2.07 2cpqA9 GLU 222 HG3 -0.02 -0.02 -0.10 -0.04 2.34 2.15 2cpqA9 PHE 223 H -0.50 0.52 0.17 -0.55 8.34 7.97 2cpqA9 PHE 223 HA 0.06 0.14 0.82 -0.75 4.62 4.89 2cpqA9 PHE 223 HB2 0.09 0.05 0.00 -0.04 3.15 3.25 2cpqA9 PHE 223 HB3 0.05 0.04 -0.10 -0.04 3.06 3.01 2cpqA9 PHE 223 HD2 0.10 -0.05 -0.31 -0.04 7.28 6.98 2cpqA9 PHE 223 HE2 0.02 0.03 -0.20 -0.04 7.38 7.19 2cpqA9 PHE 223 HZ -0.07 0.02 -0.13 -0.04 7.32 7.10 2cpqA9 VAL 224 H 0.21 0.16 0.15 -0.55 8.24 8.21 2cpqA9 VAL 224 HA 0.08 0.17 0.90 -0.75 4.13 4.53 2cpqA9 VAL 224 HB 0.09 -0.03 0.08 -0.04 2.12 2.23 2cpqA9 VAL 224 HG13 0.04 0.03 -0.18 -0.04 0.97 0.82 2cpqA9 VAL 224 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 2cpqA9 VAL 225 H 0.15 0.68 0.35 -0.55 8.24 8.88 2cpqA9 VAL 225 HA 0.27 0.12 0.96 -0.75 4.13 4.72 2cpqA9 VAL 225 HB 0.36 0.03 0.04 -0.04 2.12 2.51 2cpqA9 VAL 225 HG13 0.30 -0.02 -0.11 -0.04 0.97 1.10 2cpqA9 VAL 225 HG23 0.58 0.04 -0.18 -0.04 0.95 1.35 2cpqA9 ARG 226 H 0.07 0.16 0.16 -0.55 8.46 8.30 2cpqA9 ARG 226 HA 0.02 0.11 0.46 -0.75 4.34 4.18 2cpqA9 ARG 226 HB2 -0.05 0.04 0.24 -0.04 1.90 2.09 2cpqA9 ARG 226 HB3 -0.01 -0.18 0.12 -0.04 1.80 1.69 2cpqA9 ARG 226 HG2 -0.04 0.03 0.09 -0.04 1.67 1.71 2cpqA9 ARG 226 HG3 -0.06 0.07 0.09 -0.04 1.67 1.72 2cpqA9 ARG 226 HD2 -0.15 0.07 0.04 -0.04 3.22 3.14 2cpqA9 ARG 226 HD3 -0.29 0.02 0.07 -0.04 3.22 2.97 2cpqA9 GLU 227 H 0.02 0.24 0.29 -0.55 8.60 8.61 2cpqA9 GLU 227 HA 0.04 0.11 0.40 -0.75 4.29 4.09 2cpqA9 GLU 227 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 2cpqA9 GLU 227 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 2cpqA9 GLU 227 HG2 0.00 0.02 0.07 -0.04 2.34 2.39 2cpqA9 GLU 227 HG3 0.01 0.09 0.18 -0.04 2.34 2.59 2cpqA9 ASP 228 H 0.02 -0.07 -0.70 -0.55 8.40 7.10 2cpqA9 ASP 228 HA 0.03 0.18 0.66 -0.75 4.63 4.75 2cpqA9 ASP 228 HB2 0.01 0.03 0.04 -0.04 2.71 2.75 2cpqA9 ASP 228 HB3 0.01 -0.06 0.06 -0.04 2.70 2.66 2cpqA9 LEU 229 H 0.05 0.09 -0.00 -0.55 8.37 7.96 2cpqA9 LEU 229 HA 0.09 0.13 0.59 -0.75 4.35 4.41 2cpqA9 LEU 229 HB2 0.09 -0.02 0.18 -0.04 1.64 1.84 2cpqA9 LEU 229 HB3 0.20 -0.02 0.08 -0.04 1.64 1.85 2cpqA9 LEU 229 HG -0.01 -0.06 0.02 -0.04 1.64 1.54 2cpqA9 LEU 229 HD13 -0.18 -0.00 -0.04 -0.04 0.93 0.67 2cpqA9 LEU 229 HD23 0.10 0.03 -0.01 -0.04 0.89 0.97 2cpqA9 MET 230 H 0.12 0.60 -0.19 -0.55 8.47 8.45 2cpqA9 MET 230 HA 0.25 0.07 0.26 -0.75 4.52 4.35 2cpqA9 MET 230 HB2 0.10 0.10 0.02 -0.04 2.15 2.32 2cpqA9 MET 230 HB3 0.16 -0.01 -0.10 -0.04 2.03 2.04 2cpqA9 MET 230 HG2 0.27 -0.03 -0.11 -0.04 2.63 2.73 2cpqA9 MET 230 HG3 0.14 0.14 -0.45 -0.04 2.56 2.34 2cpqA9 MET 230 HE3 -0.18 -0.02 -0.12 -0.04 2.10 1.74 2cpqA9 GLY 231 H 0.09 0.23 -0.27 -0.55 8.43 7.94 2cpqA9 GLY 231 HA2 0.09 0.00 0.33 -0.51 4.01 3.93 2cpqA9 GLY 231 HA3 0.08 0.07 0.28 -0.51 4.01 3.93 2cpqA9 LEU 232 H 0.11 0.15 -0.31 -0.55 8.37 7.78 2cpqA9 LEU 232 HA 0.18 0.02 0.50 -0.75 4.35 4.30 2cpqA9 LEU 232 HB2 0.17 0.09 0.22 -0.04 1.64 2.07 2cpqA9 LEU 232 HB3 0.31 0.01 0.04 -0.04 1.64 1.96 2cpqA9 LEU 232 HG 0.08 -0.04 0.09 -0.04 1.64 1.73 2cpqA9 LEU 232 HD13 0.09 0.03 0.07 -0.04 0.93 1.08 2cpqA9 LEU 232 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 2cpqA9 ALA 233 H 0.15 0.61 0.10 -0.55 8.40 8.72 2cpqA9 ALA 233 HA 0.08 0.09 0.35 -0.75 4.34 4.11 2cpqA9 ALA 233 HB3 0.12 0.03 -0.02 -0.04 1.41 1.49 2cpqA9 ILE 234 H 0.14 0.70 -0.23 -0.55 8.25 8.30 2cpqA9 ILE 234 HA 0.06 -0.06 0.44 -0.75 4.18 3.87 2cpqA9 ILE 234 HB 0.12 0.19 0.05 -0.04 1.89 2.21 2cpqA9 ILE 234 HG12 0.37 -0.05 -0.06 -0.04 1.49 1.71 2cpqA9 ILE 234 HG13 0.27 0.22 -0.06 -0.04 1.21 1.60 2cpqA9 ILE 234 HG23 0.10 -0.09 -0.07 -0.04 0.93 0.83 2cpqA9 ILE 234 HD13 0.18 -0.03 -0.11 -0.04 0.88 0.89 2cpqA9 GLY 235 H 0.11 0.49 -0.06 -0.55 8.43 8.42 2cpqA9 GLY 235 HA2 0.12 0.15 0.37 -0.51 4.01 4.15 2cpqA9 GLY 235 HA3 0.06 -0.06 0.90 -0.51 4.01 4.41 2cpqA9 THR 236 H 0.07 0.20 0.16 -0.55 8.28 8.16 2cpqA9 THR 236 HA 0.09 0.17 0.98 -0.75 4.39 4.88 2cpqA9 THR 236 HB 0.08 0.04 0.00 -0.04 4.32 4.40 2cpqA9 THR 236 HG23 0.07 0.00 0.11 -0.04 1.22 1.36 2cpqA9 HIS 237 H 0.13 0.19 0.09 -0.55 8.41 8.27 2cpqA9 HIS 237 HA 0.03 0.02 0.29 -0.75 4.63 4.21 2cpqA9 HIS 237 HB2 0.02 -0.06 -0.21 -0.04 3.26 2.97 2cpqA9 HIS 237 HB3 0.02 0.24 0.23 -0.04 3.20 3.65 2cpqA9 HIS 237 HD2 0.02 -0.03 0.02 -0.04 6.97 6.93 2cpqA9 HIS 237 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 2cpqA9 GLY 238 H 0.05 0.05 -0.28 -0.55 8.43 7.69 2cpqA9 GLY 238 HA2 0.02 -0.01 0.17 -0.51 4.01 3.68 2cpqA9 GLY 238 HA3 -0.06 0.08 0.33 -0.51 4.01 3.85 2cpqA9 SER 239 H 0.02 0.06 -0.20 -0.55 8.46 7.80 2cpqA9 SER 239 HA -0.02 0.20 0.65 -0.75 4.49 4.56 2cpqA9 SER 239 HB2 0.03 0.11 0.07 -0.04 3.95 4.12 2cpqA9 SER 239 HB3 0.00 -0.02 0.20 -0.04 3.93 4.06 2cpqA9 ASN 240 H -0.01 0.50 0.27 -0.55 8.53 8.75 2cpqA9 ASN 240 HA -0.14 0.03 0.36 -0.75 4.76 4.26 2cpqA9 ASN 240 HB2 0.00 -0.14 0.32 -0.04 2.88 3.02 2cpqA9 ASN 240 HB3 0.01 0.08 -0.02 -0.04 2.79 2.82 2cpqA9 ASN 240 HD21 0.05 0.25 0.16 -0.04 7.03 7.44 2cpqA9 ASN 240 HD22 0.01 -0.18 0.02 -0.04 7.74 7.54 2cpqA9 ILE 241 H -0.00 0.17 -0.17 -0.55 8.25 7.70 2cpqA9 ILE 241 HA -0.00 0.04 0.23 -0.75 4.18 3.70 2cpqA9 ILE 241 HB 0.03 -0.03 -0.07 -0.04 1.89 1.79 2cpqA9 ILE 241 HG12 0.17 0.01 -0.08 -0.04 1.49 1.55 2cpqA9 ILE 241 HG13 0.10 0.02 -0.01 -0.04 1.21 1.28 2cpqA9 ILE 241 HG23 0.07 0.01 -0.23 -0.04 0.93 0.74 2cpqA9 ILE 241 HD13 0.23 -0.01 -0.07 -0.04 0.88 0.99 2cpqA9 GLN 242 H -0.04 0.19 -0.52 -0.55 8.47 7.55 2cpqA9 GLN 242 HA -0.03 -0.03 0.35 -0.75 4.36 3.90 2cpqA9 GLN 242 HB2 -0.06 0.23 0.20 -0.04 2.15 2.48 2cpqA9 GLN 242 HB3 -0.06 -0.04 -0.02 -0.04 2.02 1.87 2cpqA9 GLN 242 HG2 -0.03 -0.10 0.06 -0.04 2.40 2.29 2cpqA9 GLN 242 HG3 -0.04 0.08 0.11 -0.04 2.39 2.49 2cpqA9 GLN 242 HE21 -0.06 -0.06 0.05 -0.04 6.97 6.85 2cpqA9 GLN 242 HE22 -0.04 -0.05 0.04 -0.04 7.69 7.60 2cpqA9 GLN 243 H -0.17 0.54 -0.16 -0.55 8.47 8.13 2cpqA9 GLN 243 HA -0.23 0.00 0.35 -0.75 4.36 3.73 2cpqA9 GLN 243 HB2 -0.64 0.17 0.16 -0.04 2.15 1.80 2cpqA9 GLN 243 HB3 -1.08 -0.03 -0.02 -0.04 2.02 0.85 2cpqA9 GLN 243 HG2 -0.28 -0.02 -0.01 -0.04 2.40 2.04 2cpqA9 GLN 243 HG3 -0.21 0.05 0.01 -0.04 2.39 2.19 2cpqA9 GLN 243 HE21 -0.11 0.02 -0.16 -0.04 6.97 6.68 2cpqA9 GLN 243 HE22 -0.10 -0.06 -0.12 -0.04 7.69 7.38 2cpqA9 ALA 244 H -0.14 0.51 -0.29 -0.55 8.40 7.93 2cpqA9 ALA 244 HA 0.25 0.02 0.43 -0.75 4.34 4.29 2cpqA9 ALA 244 HB3 0.10 0.02 0.01 -0.04 1.41 1.50 2cpqA9 ARG 245 H 0.01 0.52 -0.02 -0.55 8.46 8.42 2cpqA9 ARG 245 HA 0.06 -0.01 0.33 -0.75 4.34 3.97 2cpqA9 ARG 245 HB2 0.04 -0.06 0.04 -0.04 1.90 1.88 2cpqA9 ARG 245 HB3 0.03 0.00 0.09 -0.04 1.80 1.88 2cpqA9 ARG 245 HG2 -0.01 0.32 0.03 -0.04 1.67 1.97 2cpqA9 ARG 245 HG3 0.01 -0.05 -0.23 -0.04 1.67 1.36 2cpqA9 ARG 245 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.11 2cpqA9 ARG 245 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 2cpqA9 LYS 246 H -0.03 0.39 -0.50 -0.55 8.42 7.73 2cpqA9 LYS 246 HA -0.00 -0.03 0.33 -0.75 4.32 3.87 2cpqA9 LYS 246 HB2 -0.07 0.19 0.09 -0.04 1.87 2.04 2cpqA9 LYS 246 HB3 -0.03 -0.11 0.05 -0.04 1.79 1.66 2cpqA9 LYS 246 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.33 2cpqA9 LYS 246 HG3 -0.05 0.20 -0.04 -0.04 1.46 1.52 2cpqA9 LYS 246 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 2cpqA9 LYS 246 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 2cpqA9 LYS 246 HE2 -0.08 -0.00 -0.22 -0.04 2.99 2.64 2cpqA9 LYS 246 HE3 -0.10 0.03 -0.06 -0.04 2.99 2.82 2cpqA9 VAL 247 H 0.04 0.34 -0.91 -0.55 8.24 7.16 2cpqA9 VAL 247 HA 0.05 0.05 0.55 -0.75 4.13 4.03 2cpqA9 VAL 247 HB 0.08 0.03 0.07 -0.04 2.12 2.26 2cpqA9 VAL 247 HG13 0.05 -0.00 -0.06 -0.04 0.97 0.92 2cpqA9 VAL 247 HG23 0.19 0.01 0.04 -0.04 0.95 1.16 2cpqA9 PRO 248 HA 0.02 0.08 0.46 -0.51 4.44 4.50 2cpqA9 PRO 248 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 2cpqA9 PRO 248 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 2cpqA9 PRO 248 HG2 0.02 -0.02 0.16 -0.04 2.03 2.15 2cpqA9 PRO 248 HG3 0.02 0.01 0.14 -0.04 2.03 2.15 2cpqA9 PRO 248 HD2 0.04 0.10 0.26 -0.04 3.68 4.04 2cpqA9 PRO 248 HD3 0.03 0.18 0.31 -0.04 3.65 4.13 2cpqA9 GLY 249 H 0.03 0.25 0.17 -0.55 8.43 8.34 2cpqA9 GLY 249 HA2 0.04 -0.01 0.38 -0.51 4.01 3.91 2cpqA9 GLY 249 HA3 0.03 0.12 0.86 -0.51 4.01 4.51 2cpqA9 VAL 250 H 0.05 0.44 -0.23 -0.55 8.24 7.95 2cpqA9 VAL 250 HA 0.09 -0.00 0.82 -0.75 4.13 4.29 2cpqA9 VAL 250 HB 0.06 0.37 0.16 -0.04 2.12 2.67 2cpqA9 VAL 250 HG13 0.10 -0.01 -0.23 -0.04 0.97 0.78 2cpqA9 VAL 250 HG23 0.07 -0.04 -0.29 -0.04 0.95 0.65 2cpqA9 THR 251 H 0.11 0.12 0.28 -0.55 8.28 8.24 2cpqA9 THR 251 HA 0.05 0.03 0.36 -0.75 4.39 4.08 2cpqA9 THR 251 HB 0.03 0.12 -0.05 -0.04 4.32 4.37 2cpqA9 THR 251 HG23 0.07 -0.04 -0.16 -0.04 1.22 1.05 2cpqA9 ALA 252 H 0.18 0.32 0.10 -0.55 8.40 8.45 2cpqA9 ALA 252 HA 0.07 0.19 0.48 -0.75 4.34 4.33 2cpqA9 ALA 252 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 2cpqA9 ILE 253 H 0.11 0.23 0.09 -0.55 8.25 8.13 2cpqA9 ILE 253 HA 0.21 0.13 1.00 -0.75 4.18 4.77 2cpqA9 ILE 253 HB 0.10 0.00 0.07 -0.04 1.89 2.03 2cpqA9 ILE 253 HG12 0.12 -0.04 -0.04 -0.04 1.49 1.49 2cpqA9 ILE 253 HG13 0.11 -0.01 -0.55 -0.04 1.21 0.72 2cpqA9 ILE 253 HG23 0.15 0.02 -0.19 -0.04 0.93 0.87 2cpqA9 ILE 253 HD13 0.08 0.05 -0.31 -0.04 0.88 0.66 2cpqA9 GLU 254 H 0.22 0.69 0.32 -0.55 8.60 9.28 2cpqA9 GLU 254 HA 0.09 0.18 0.96 -0.75 4.29 4.76 2cpqA9 GLU 254 HB2 0.28 0.05 0.09 -0.04 2.09 2.48 2cpqA9 GLU 254 HB3 0.08 -0.05 -0.01 -0.04 1.99 1.96 2cpqA9 GLU 254 HG2 0.12 -0.03 -0.23 -0.04 2.34 2.15 2cpqA9 GLU 254 HG3 0.09 -0.00 -0.06 -0.04 2.34 2.33 2cpqA9 LEU 255 H -0.00 0.21 0.12 -0.55 8.37 8.15 2cpqA9 LEU 255 HA -0.28 0.13 0.97 -0.75 4.35 4.41 2cpqA9 LEU 255 HB2 -0.25 0.08 -0.13 -0.04 1.64 1.30 2cpqA9 LEU 255 HB3 -0.08 0.01 0.06 -0.04 1.64 1.60 2cpqA9 LEU 255 HG -0.28 -0.10 -0.35 -0.04 1.64 0.87 2cpqA9 LEU 255 HD13 -1.22 0.01 -0.35 -0.04 0.93 -0.68 2cpqA9 LEU 255 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.62 2cpqA9 ASP 256 H -0.22 0.67 0.16 -0.55 8.40 8.46 2cpqA9 ASP 256 HA -0.09 0.09 0.65 -0.75 4.63 4.52 2cpqA9 ASP 256 HB2 -0.12 0.12 0.34 -0.04 2.71 3.01 2cpqA9 ASP 256 HB3 -0.08 -0.11 0.11 -0.04 2.70 2.58 2cpqA9 GLU 257 H -0.09 0.33 0.28 -0.55 8.60 8.58 2cpqA9 GLU 257 HA -0.11 0.12 0.44 -0.75 4.29 3.98 2cpqA9 GLU 257 HB2 -0.05 -0.00 0.14 -0.04 2.09 2.14 2cpqA9 GLU 257 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.94 2cpqA9 GLU 257 HG2 -0.11 0.00 -0.08 -0.04 2.34 2.11 2cpqA9 GLU 257 HG3 -0.05 0.04 0.02 -0.04 2.34 2.31 2cpqA9 ASP 258 H -0.05 0.05 -0.06 -0.55 8.40 7.78 2cpqA9 ASP 258 HA -0.03 0.09 0.32 -0.75 4.63 4.26 2cpqA9 ASP 258 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.71 2cpqA9 ASP 258 HB3 -0.03 -0.00 -0.05 -0.04 2.70 2.58 2cpqA9 THR 259 H -0.06 -0.14 -0.54 -0.55 8.28 7.00 2cpqA9 THR 259 HA -0.02 0.24 0.89 -0.75 4.39 4.75 2cpqA9 THR 259 HB -0.02 0.03 0.02 -0.04 4.32 4.31 2cpqA9 THR 259 HG23 -0.02 -0.03 -0.22 -0.04 1.22 0.91 2cpqA9 GLY 260 H -0.09 0.12 0.10 -0.55 8.43 8.02 2cpqA9 GLY 260 HA2 -0.14 0.01 0.31 -0.51 4.01 3.68 2cpqA9 GLY 260 HA3 -0.05 0.19 0.89 -0.51 4.01 4.54 2cpqA9 THR 261 H -0.14 0.22 0.23 -0.55 8.28 8.04 2cpqA9 THR 261 HA -0.09 0.25 1.05 -0.75 4.39 4.85 2cpqA9 THR 261 HB -0.09 -0.10 0.10 -0.04 4.32 4.19 2cpqA9 THR 261 HG23 -0.10 0.07 -0.29 -0.04 1.22 0.85 2cpqA9 PHE 262 H -0.20 0.47 0.26 -0.55 8.34 8.32 2cpqA9 PHE 262 HA -0.19 0.01 0.71 -0.75 4.62 4.39 2cpqA9 PHE 262 HB2 -0.78 0.03 0.11 -0.04 3.15 2.47 2cpqA9 PHE 262 HB3 -0.42 0.03 -0.09 -0.04 3.06 2.53 2cpqA9 PHE 262 HD2 0.03 0.05 -0.10 -0.04 7.28 7.21 2cpqA9 PHE 262 HE2 0.06 -0.02 -0.12 -0.04 7.38 7.26 2cpqA9 PHE 262 HZ 0.06 -0.02 -0.11 -0.04 7.32 7.20 2cpqA9 ARG 263 H -0.06 0.53 0.37 -0.55 8.46 8.75 2cpqA9 ARG 263 HA -0.21 0.36 1.11 -0.75 4.34 4.84 2cpqA9 ARG 263 HB2 -0.05 -0.07 0.12 -0.04 1.90 1.86 2cpqA9 ARG 263 HB3 -0.30 -0.01 -0.01 -0.04 1.80 1.44 2cpqA9 ARG 263 HG2 -0.15 0.09 -0.01 -0.04 1.67 1.57 2cpqA9 ARG 263 HG3 -0.11 -0.03 -0.17 -0.04 1.67 1.32 2cpqA9 ARG 263 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.08 2cpqA9 ARG 263 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.04 2cpqA9 ILE 264 H -0.14 0.52 0.29 -0.55 8.25 8.37 2cpqA9 ILE 264 HA 0.01 0.16 1.05 -0.75 4.18 4.65 2cpqA9 ILE 264 HB 0.07 -0.08 0.06 -0.04 1.89 1.90 2cpqA9 ILE 264 HG12 0.11 0.04 -0.18 -0.04 1.49 1.42 2cpqA9 ILE 264 HG13 0.07 -0.04 -0.29 -0.04 1.21 0.91 2cpqA9 ILE 264 HG23 0.09 0.01 -0.07 -0.04 0.93 0.92 2cpqA9 ILE 264 HD13 0.28 0.03 -0.12 -0.04 0.88 1.03 2cpqA9 TYR 265 H 0.20 0.72 0.36 -0.55 8.29 9.02 2cpqA9 TYR 265 HA 0.11 0.18 1.08 -0.75 4.56 5.18 2cpqA9 TYR 265 HB2 0.05 -0.07 0.19 -0.04 3.06 3.19 2cpqA9 TYR 265 HB3 0.07 -0.01 0.02 -0.04 2.98 3.01 2cpqA9 TYR 265 HD2 0.05 0.06 -0.18 -0.04 7.15 7.04 2cpqA9 TYR 265 HE2 -0.00 -0.02 -0.11 -0.04 6.85 6.68 2cpqA9 GLY 266 H 0.18 0.69 0.29 -0.55 8.43 9.05 2cpqA9 GLY 266 HA2 0.12 0.12 1.11 -0.51 4.01 4.85 2cpqA9 GLY 266 HA3 0.11 -0.09 0.26 -0.51 4.01 3.77 2cpqA9 GLU 267 H 0.09 0.66 0.37 -0.55 8.60 9.18 2cpqA9 GLU 267 HA 0.13 -0.24 0.63 -0.75 4.29 4.05 2cpqA9 GLU 267 HB2 0.07 0.02 0.23 -0.04 2.09 2.36 2cpqA9 GLU 267 HB3 0.08 0.01 0.13 -0.04 1.99 2.18 2cpqA9 GLU 267 HG2 0.07 0.05 0.15 -0.04 2.34 2.57 2cpqA9 GLU 267 HG3 0.06 0.06 0.11 -0.04 2.34 2.54 2cpqA9 SER 268 H 0.08 0.17 -0.11 -0.55 8.46 8.05 2cpqA9 SER 268 HA 0.08 0.23 0.98 -0.75 4.49 5.03 2cpqA9 SER 268 HB2 -0.09 -0.03 0.06 -0.04 3.95 3.84 2cpqA9 SER 268 HB3 0.02 0.13 -0.01 -0.04 3.93 4.03 2cpqA9 ALA 269 H -1.18 0.27 0.09 -0.55 8.40 7.03 2cpqA9 ALA 269 HA -0.19 0.07 0.21 -0.75 4.34 3.68 2cpqA9 ALA 269 HB3 -0.91 0.05 0.03 -0.04 1.41 0.54 2cpqA9 ASP 270 H -0.25 -0.01 -0.66 -0.55 8.40 6.94 2cpqA9 ASP 270 HA -0.12 0.08 0.35 -0.75 4.63 4.19 2cpqA9 ASP 270 HB2 -0.09 -0.07 0.04 -0.04 2.71 2.55 2cpqA9 ASP 270 HB3 -0.07 0.09 -0.04 -0.04 2.70 2.65 2cpqA9 ALA 271 H -0.05 0.33 -0.06 -0.55 8.40 8.07 2cpqA9 ALA 271 HA -0.00 0.15 0.40 -0.75 4.34 4.14 2cpqA9 ALA 271 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2cpqA9 VAL 272 H 0.02 0.18 -0.19 -0.55 8.24 7.70 2cpqA9 VAL 272 HA 0.06 0.06 0.14 -0.75 4.13 3.64 2cpqA9 VAL 272 HB 0.07 -0.00 -0.21 -0.04 2.12 1.93 2cpqA9 VAL 272 HG13 0.09 0.04 -0.39 -0.04 0.97 0.67 2cpqA9 VAL 272 HG23 0.03 0.02 -0.22 -0.04 0.95 0.74 2cpqA9 LYS 273 H -0.04 0.38 -0.71 -0.55 8.42 7.49 2cpqA9 LYS 273 HA -0.06 -0.02 0.38 -0.75 4.32 3.87 2cpqA9 LYS 273 HB2 -0.09 0.14 0.19 -0.04 1.87 2.07 2cpqA9 LYS 273 HB3 -0.09 -0.04 -0.05 -0.04 1.79 1.57 2cpqA9 LYS 273 HG2 -0.07 -0.06 -0.02 -0.04 1.46 1.26 2cpqA9 LYS 273 HG3 -0.08 0.08 -0.02 -0.04 1.46 1.39 2cpqA9 LYS 273 HD2 -0.12 -0.08 -0.19 -0.04 1.69 1.26 2cpqA9 LYS 273 HD3 -0.09 0.01 -0.06 -0.04 1.68 1.49 2cpqA9 LYS 273 HE2 -0.07 -0.00 -0.05 -0.04 2.99 2.82 2cpqA9 LYS 273 HE3 -0.06 0.00 -0.05 -0.04 2.99 2.84 2cpqA9 LYS 274 H -0.06 0.63 0.05 -0.55 8.42 8.49 2cpqA9 LYS 274 HA -0.14 -0.02 0.40 -0.75 4.32 3.81 2cpqA9 LYS 274 HB2 -0.05 0.01 0.19 -0.04 1.87 1.98 2cpqA9 LYS 274 HB3 -0.01 0.07 0.19 -0.04 1.79 1.99 2cpqA9 LYS 274 HG2 -0.05 0.04 -0.14 -0.04 1.46 1.27 2cpqA9 LYS 274 HG3 -0.09 -0.06 0.05 -0.04 1.46 1.33 2cpqA9 LYS 274 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 2cpqA9 LYS 274 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2cpqA9 LYS 274 HE2 0.09 0.06 0.01 -0.04 2.99 3.11 2cpqA9 LYS 274 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 2cpqA9 ALA 275 H 0.01 0.53 -0.17 -0.55 8.40 8.22 2cpqA9 ALA 275 HA 0.26 0.10 0.43 -0.75 4.34 4.37 2cpqA9 ALA 275 HB3 0.12 0.04 -0.00 -0.04 1.41 1.52 2cpqA9 ARG 276 H -0.01 0.50 -0.32 -0.55 8.46 8.08 2cpqA9 ARG 276 HA 0.08 -0.08 0.29 -0.75 4.34 3.88 2cpqA9 ARG 276 HB2 0.03 0.14 0.13 -0.04 1.90 2.16 2cpqA9 ARG 276 HB3 -0.13 0.21 0.16 -0.04 1.80 2.00 2cpqA9 ARG 276 HG2 -0.43 0.00 -0.20 -0.04 1.67 1.00 2cpqA9 ARG 276 HG3 -0.42 -0.08 -0.04 -0.04 1.67 1.09 2cpqA9 ARG 276 HD2 -0.38 -0.07 -0.10 -0.04 3.22 2.63 2cpqA9 ARG 276 HD3 0.08 -0.01 -0.09 -0.04 3.22 3.16 2cpqA9 GLY 277 H -0.21 0.47 -0.37 -0.55 8.43 7.76 2cpqA9 GLY 277 HA2 -0.28 -0.06 0.31 -0.51 4.01 3.47 2cpqA9 GLY 277 HA3 -0.36 0.08 0.25 -0.51 4.01 3.48 2cpqA9 PHE 278 H -0.23 0.44 -0.43 -0.55 8.34 7.58 2cpqA9 PHE 278 HA -0.10 0.04 0.42 -0.75 4.62 4.23 2cpqA9 PHE 278 HB2 -0.07 0.15 0.10 -0.04 3.15 3.29 2cpqA9 PHE 278 HB3 -0.07 -0.06 -0.07 -0.04 3.06 2.83 2cpqA9 PHE 278 HD2 -0.05 -0.02 -0.01 -0.04 7.28 7.15 2cpqA9 PHE 278 HE2 -0.04 -0.02 -0.09 -0.04 7.38 7.19 2cpqA9 PHE 278 HZ -0.04 0.00 -0.06 -0.04 7.32 7.19 2cpqA9 LEU 279 H 0.01 0.28 -0.12 -0.55 8.37 8.00 2cpqA9 LEU 279 HA -0.26 0.04 0.34 -0.75 4.35 3.72 2cpqA9 LEU 279 HB2 0.10 0.07 0.01 -0.04 1.64 1.77 2cpqA9 LEU 279 HB3 -0.73 -0.13 -0.07 -0.04 1.64 0.67 2cpqA9 LEU 279 HG -0.02 0.09 -0.12 -0.04 1.64 1.54 2cpqA9 LEU 279 HD13 0.09 -0.02 -0.18 -0.04 0.93 0.77 2cpqA9 LEU 279 HD23 -0.40 -0.01 -0.15 -0.04 0.89 0.28 2cpqA9 GLU 280 H -0.17 0.54 -0.28 -0.55 8.60 8.15 2cpqA9 GLU 280 HA -0.22 -0.16 0.26 -0.75 4.29 3.42 2cpqA9 GLU 280 HB2 -0.28 0.33 0.05 -0.04 2.09 2.14 2cpqA9 GLU 280 HB3 -0.46 -0.02 -0.03 -0.04 1.99 1.45 2cpqA9 GLU 280 HG2 -0.59 -0.12 -0.06 -0.04 2.34 1.54 2cpqA9 GLU 280 HG3 -0.39 0.13 -0.36 -0.04 2.34 1.68 2cpqA9 PHE 281 H -0.09 -0.02 0.13 -0.55 8.34 7.80 2cpqA9 PHE 281 HA 0.05 0.10 0.43 -0.75 4.62 4.45 2cpqA9 PHE 281 HB2 0.06 -0.06 0.05 -0.04 3.15 3.16 2cpqA9 PHE 281 HB3 0.08 -0.07 0.14 -0.04 3.06 3.17 2cpqA9 PHE 281 HD2 0.03 0.01 -0.25 -0.04 7.28 7.02 2cpqA9 PHE 281 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2cpqA9 PHE 281 HZ -0.01 0.01 -0.00 -0.04 7.32 7.27 2cpqA9 VAL 282 H 0.23 0.14 0.15 -0.55 8.24 8.21 2cpqA9 VAL 282 HA 0.08 0.14 0.89 -0.75 4.13 4.49 2cpqA9 VAL 282 HB 0.11 -0.05 -0.01 -0.04 2.12 2.13 2cpqA9 VAL 282 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 2cpqA9 VAL 282 HG23 -0.04 0.08 -0.20 -0.04 0.95 0.74 2cpqA9 GLU 283 H 0.16 0.16 0.07 -0.55 8.60 8.44 2cpqA9 GLU 283 HA 0.14 -0.05 0.39 -0.75 4.29 4.02 2cpqA9 GLU 283 HB2 0.11 0.01 0.10 -0.04 2.09 2.27 2cpqA9 GLU 283 HB3 0.09 0.09 -0.05 -0.04 1.99 2.07 2cpqA9 GLU 283 HG2 0.18 -0.03 0.01 -0.04 2.34 2.46 2cpqA9 GLU 283 HG3 0.10 0.02 0.02 -0.04 2.34 2.45 2cpqA9 ASP 284 H 0.09 0.03 0.17 -0.55 8.40 8.14 2cpqA9 ASP 284 HA 0.07 0.02 0.37 -0.75 4.63 4.33 2cpqA9 ASP 284 HB2 -0.03 0.04 0.02 -0.04 2.71 2.69 2cpqA9 ASP 284 HB3 0.02 -0.03 0.16 -0.04 2.70 2.81 2cpqA9 PHE 285 H 0.07 0.10 0.18 -0.55 8.34 8.13 2cpqA9 PHE 285 HA 0.02 0.12 0.85 -0.75 4.62 4.86 2cpqA9 PHE 285 HB2 0.02 -0.03 -0.03 -0.04 3.15 3.07 2cpqA9 PHE 285 HB3 0.02 0.12 0.04 -0.04 3.06 3.20 2cpqA9 PHE 285 HD2 0.03 0.02 -0.07 -0.04 7.28 7.21 2cpqA9 PHE 285 HE2 0.03 0.00 0.01 -0.04 7.38 7.38 2cpqA9 PHE 285 HZ 0.03 -0.01 0.02 -0.04 7.32 7.32 2cpqA9 ILE 286 H 0.07 0.20 0.09 -0.55 8.25 8.07 2cpqA9 ILE 286 HA -0.11 0.17 0.86 -0.75 4.18 4.34 2cpqA9 ILE 286 HB 0.01 -0.01 0.18 -0.04 1.89 2.02 2cpqA9 ILE 286 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.30 2cpqA9 ILE 286 HG13 -0.03 0.00 -0.25 -0.04 1.21 0.89 2cpqA9 ILE 286 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 2cpqA9 ILE 286 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.80 2cpqA9 GLN 287 H -0.00 0.25 0.08 -0.55 8.47 8.26 2cpqA9 GLN 287 HA 0.07 0.16 0.89 -0.75 4.36 4.73 2cpqA9 GLN 287 HB2 0.10 0.03 -0.00 -0.04 2.15 2.24 2cpqA9 GLN 287 HB3 0.22 -0.00 -0.08 -0.04 2.02 2.12 2cpqA9 GLN 287 HG2 0.15 0.01 0.06 -0.04 2.40 2.59 2cpqA9 GLN 287 HG3 0.10 -0.00 -0.17 -0.04 2.39 2.28 2cpqA9 GLN 287 HE21 0.17 -0.02 -0.05 -0.04 6.97 7.03 2cpqA9 GLN 287 HE22 0.21 0.01 -0.03 -0.04 7.69 7.83 2cpqA9 VAL 288 H 0.04 0.15 0.15 -0.55 8.24 8.02 2cpqA9 VAL 288 HA 0.02 0.24 0.88 -0.75 4.13 4.51 2cpqA9 VAL 288 HB 0.01 0.08 -0.04 -0.04 2.12 2.13 2cpqA9 VAL 288 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 2cpqA9 VAL 288 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.90 2cpqA9 PRO 289 HA 0.02 0.01 0.39 -0.51 4.44 4.35 2cpqA9 PRO 289 HB2 0.01 0.06 0.10 -0.04 2.28 2.40 2cpqA9 PRO 289 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2cpqA9 PRO 289 HG2 0.01 0.04 0.14 -0.04 2.03 2.18 2cpqA9 PRO 289 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 2cpqA9 PRO 289 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2cpqA9 PRO 289 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 2cpqA9 SER 290 H 0.02 0.20 0.26 -0.55 8.46 8.40 2cpqA9 SER 290 HA 0.01 0.15 0.66 -0.75 4.49 4.56 2cpqA9 SER 290 HB2 0.02 -0.01 0.18 -0.04 3.95 4.09 2cpqA9 SER 290 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 2cpqA9 GLY 291 H 0.01 0.04 -0.01 -0.55 8.43 7.93 2cpqA9 GLY 291 HA2 0.01 0.17 0.50 -0.51 4.01 4.18 2cpqA9 GLY 291 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 2cpqA9 PRO 292 HA 0.01 0.03 0.47 -0.51 4.44 4.44 2cpqA9 PRO 292 HB2 0.01 0.09 -0.07 -0.04 2.28 2.28 2cpqA9 PRO 292 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2cpqA9 PRO 292 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 2cpqA9 PRO 292 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 2cpqA9 PRO 292 HD2 0.01 0.17 0.04 -0.04 3.68 3.86 2cpqA9 PRO 292 HD3 0.01 0.03 -0.08 -0.04 3.65 3.57 2cpqA9 SER 293 H 0.01 0.12 0.17 -0.55 8.46 8.21 2cpqA9 SER 293 HA 0.00 0.19 0.85 -0.75 4.49 4.78 2cpqA9 SER 293 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 2cpqA9 SER 293 HB3 0.00 -0.07 0.13 -0.04 3.93 3.95 2cpqA9 SER 294 H 0.00 0.13 0.12 -0.55 8.46 8.17 2cpqA9 SER 294 HA 0.00 0.04 0.31 -0.75 4.49 4.09 2cpqA9 SER 294 HB2 0.00 -0.06 -0.06 -0.04 3.95 3.79 2cpqA9 SER 294 HB3 0.00 0.10 0.07 -0.04 3.93 4.06 2cpqA9 GLY 295 H 0.00 -0.03 -0.54 -0.55 8.43 7.31 2cpqA9 GLY 295 HA2 0.01 0.18 0.23 -0.51 4.01 3.92 2cpqA9 GLY 295 HA3 0.00 0.03 0.03 -0.51 4.01 3.56