============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 2 0.840 44.470 -4.934 3.719 -99.200 -91.000 PHE 9 1.000 38.830 -20.999 7.611 -99.200 -91.000 HIS 29 0.900 46.911 -0.572 30.860 -99.200 -91.000 TYR 41 0.840 29.272 17.627 39.556 -99.200 -91.000 HIS 53 0.900 52.790 3.872 25.858 -99.200 -91.000 HIS 58 0.900 43.266 -0.292 21.114 -99.200 -91.000 TYR 77 0.840 45.622 19.064 18.386 -99.200 -91.000 HIS 78 0.900 49.849 20.065 17.997 -99.200 -91.000 TYR 81 0.840 47.673 11.689 25.642 -99.200 -91.000 PHE 87 1.000 26.864 10.625 23.849 -99.200 -91.000 PHE 90 1.000 21.877 1.556 17.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ooyD1 GLN 207 HA -0.06 -0.03 0.19 -0.75 4.36 3.70 2ooyD1 GLN 207 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.14 2ooyD1 GLN 207 HB3 -0.02 -0.01 0.00 -0.04 2.02 1.95 2ooyD1 GLN 207 HG2 -0.28 -0.01 0.00 -0.04 2.40 2.07 2ooyD1 GLN 207 HG3 -0.10 -0.01 0.04 -0.04 2.39 2.29 2ooyD1 GLN 207 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.87 2ooyD1 GLN 207 HE22 -0.15 -0.00 0.00 -0.04 7.69 7.50 2ooyD1 TYR 208 H 0.14 0.19 0.04 -0.55 8.29 8.11 2ooyD1 TYR 208 HA 0.00 0.13 0.76 -0.75 4.56 4.70 2ooyD1 TYR 208 HB2 -0.00 -0.03 0.16 -0.04 3.06 3.15 2ooyD1 TYR 208 HB3 -0.00 0.05 0.10 -0.04 2.98 3.09 2ooyD1 TYR 208 HD2 -0.00 0.03 -0.02 -0.04 7.15 7.12 2ooyD1 TYR 208 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 2ooyD1 SER 209 H -0.00 0.20 0.16 -0.55 8.46 8.28 2ooyD1 SER 209 HA 0.04 0.10 0.46 -0.75 4.49 4.34 2ooyD1 SER 209 HB2 0.02 0.04 0.09 -0.04 3.95 4.05 2ooyD1 SER 209 HB3 0.01 0.06 0.12 -0.04 3.93 4.08 2ooyD1 THR 210 H 0.03 0.10 0.17 -0.55 8.28 8.03 2ooyD1 THR 210 HA 0.03 0.21 0.78 -0.75 4.39 4.66 2ooyD1 THR 210 HB 0.02 -0.01 0.17 -0.04 4.32 4.45 2ooyD1 THR 210 HG23 0.03 0.02 -0.14 -0.04 1.22 1.10 2ooyD1 GLU 211 H 0.01 0.16 -0.04 -0.55 8.60 8.19 2ooyD1 GLU 211 HA -0.00 0.15 0.85 -0.75 4.29 4.54 2ooyD1 GLU 211 HB2 0.00 0.10 -0.11 -0.04 2.09 2.04 2ooyD1 GLU 211 HB3 0.00 0.07 -0.11 -0.04 1.99 1.91 2ooyD1 GLU 211 HG2 0.01 -0.20 -0.03 -0.04 2.34 2.08 2ooyD1 GLU 211 HG3 0.01 0.00 0.12 -0.04 2.34 2.44 2ooyD1 ILE 212 H -0.02 0.13 0.11 -0.55 8.25 7.92 2ooyD1 ILE 212 HA -0.05 0.06 0.34 -0.75 4.18 3.78 2ooyD1 ILE 212 HB -0.05 0.01 0.08 -0.04 1.89 1.89 2ooyD1 ILE 212 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.28 2ooyD1 ILE 212 HG13 -0.09 0.08 -0.33 -0.04 1.21 0.83 2ooyD1 ILE 212 HG23 -0.03 -0.01 0.08 -0.04 0.93 0.94 2ooyD1 ILE 212 HD13 -0.15 -0.02 -0.10 -0.04 0.88 0.58 2ooyD1 PRO 213 HA -0.02 0.04 0.46 -0.51 4.44 4.42 2ooyD1 PRO 213 HB2 -0.71 -0.09 0.01 -0.04 2.28 1.45 2ooyD1 PRO 213 HB3 -0.02 0.01 0.12 -0.04 2.02 2.10 2ooyD1 PRO 213 HG2 -0.14 0.06 0.09 -0.04 2.03 1.99 2ooyD1 PRO 213 HG3 -0.01 0.07 0.12 -0.04 2.03 2.17 2ooyD1 PRO 213 HD2 -0.12 0.09 0.19 -0.04 3.68 3.80 2ooyD1 PRO 213 HD3 -0.05 0.17 0.17 -0.04 3.65 3.90 2ooyD1 ALA 214 H 0.06 0.11 0.18 -0.55 8.40 8.21 2ooyD1 ALA 214 HA -0.02 0.14 0.29 -0.75 4.34 4.00 2ooyD1 ALA 214 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 2ooyD1 PHE 215 H 0.29 0.03 -0.07 -0.55 8.34 8.04 2ooyD1 PHE 215 HA -0.00 0.09 0.13 -0.75 4.62 4.09 2ooyD1 PHE 215 HB2 -0.00 0.12 -0.04 -0.04 3.15 3.19 2ooyD1 PHE 215 HB3 -0.00 -0.03 0.05 -0.04 3.06 3.04 2ooyD1 PHE 215 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.19 2ooyD1 PHE 215 HE2 -0.00 0.02 0.01 -0.04 7.38 7.36 2ooyD1 PHE 215 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 2ooyD1 LEU 216 H -1.21 -0.03 -0.31 -0.55 8.37 6.28 2ooyD1 LEU 216 HA -0.20 0.07 0.34 -0.75 4.35 3.80 2ooyD1 LEU 216 HB2 -0.40 0.09 -0.04 -0.04 1.64 1.24 2ooyD1 LEU 216 HB3 -0.22 0.01 -0.02 -0.04 1.64 1.38 2ooyD1 LEU 216 HG -1.22 -0.11 0.00 -0.04 1.64 0.28 2ooyD1 LEU 216 HD13 -0.19 -0.00 0.01 -0.04 0.93 0.70 2ooyD1 LEU 216 HD23 -0.10 0.01 -0.00 -0.04 0.89 0.76 2ooyD1 THR 217 H -0.16 0.26 -0.59 -0.55 8.28 7.24 2ooyD1 THR 217 HA -0.07 -0.05 0.12 -0.75 4.39 3.63 2ooyD1 THR 217 HB -0.04 -0.09 0.08 -0.04 4.32 4.23 2ooyD1 THR 217 HG23 -0.07 0.04 -0.00 -0.04 1.22 1.14 2ooyD1 SER 218 H -0.02 0.07 0.03 -0.55 8.46 8.00 2ooyD1 SER 218 HA -0.01 0.04 -0.12 -0.75 4.49 3.65 2ooyD1 SER 218 HB2 -0.00 -0.07 0.17 -0.04 3.95 4.01 2ooyD1 SER 218 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 2ooyD1 ASN 219 H 0.00 0.07 0.10 -0.55 8.53 8.16 2ooyD1 ASN 219 HA 0.00 0.14 0.47 -0.75 4.76 4.63 2ooyD1 ASN 219 HB2 0.00 0.00 0.08 -0.04 2.88 2.92 2ooyD1 ASN 219 HB3 0.00 -0.03 0.02 -0.04 2.79 2.74 2ooyD1 ASN 219 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 2ooyD1 ASN 219 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2ooyD1 THR 220 H 0.01 0.09 0.14 -0.55 8.28 7.97 2ooyD1 THR 220 HA 0.01 -0.04 0.31 -0.75 4.39 3.92 2ooyD1 THR 220 HB 0.01 0.14 0.36 -0.04 4.32 4.79 2ooyD1 THR 220 HG23 0.02 0.05 -0.06 -0.04 1.22 1.18 2ooyD1 LEU 221 H 0.01 0.12 0.10 -0.55 8.37 8.06 2ooyD1 LEU 221 HA 0.04 0.20 0.49 -0.75 4.35 4.32 2ooyD1 LEU 221 HB2 -0.00 0.52 0.13 -0.04 1.64 2.24 2ooyD1 LEU 221 HB3 0.01 -0.22 0.14 -0.04 1.64 1.53 2ooyD1 LEU 221 HG -0.02 0.30 0.16 -0.04 1.64 2.04 2ooyD1 LEU 221 HD13 0.01 -0.06 -0.18 -0.04 0.93 0.65 2ooyD1 LEU 221 HD23 0.03 -0.02 0.06 -0.04 0.89 0.91 2ooyD1 GLN 222 H 0.02 -0.06 -0.09 -0.55 8.47 7.79 2ooyD1 GLN 222 HA 0.02 0.15 0.55 -0.75 4.36 4.33 2ooyD1 GLN 222 HB2 0.01 -0.04 0.21 -0.04 2.15 2.29 2ooyD1 GLN 222 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2ooyD1 GLN 222 HG2 0.01 -0.10 0.11 -0.04 2.40 2.38 2ooyD1 GLN 222 HG3 0.01 -0.02 0.09 -0.04 2.39 2.42 2ooyD1 GLN 222 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2ooyD1 GLN 222 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2ooyD1 GLU 223 H 0.04 0.63 -0.29 -0.55 8.60 8.43 2ooyD1 GLU 223 HA 0.02 0.01 0.11 -0.75 4.29 3.68 2ooyD1 GLU 223 HB2 0.02 0.20 0.00 -0.04 2.09 2.26 2ooyD1 GLU 223 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 2ooyD1 GLU 223 HG2 0.01 0.01 0.10 -0.04 2.34 2.42 2ooyD1 GLU 223 HG3 0.01 -0.10 0.12 -0.04 2.34 2.33 2ooyD1 LEU 224 H 0.02 0.12 0.04 -0.55 8.37 8.00 2ooyD1 LEU 224 HA 0.00 -0.04 -0.05 -0.75 4.35 3.51 2ooyD1 LEU 224 HB2 0.00 -0.02 0.14 -0.04 1.64 1.72 2ooyD1 LEU 224 HB3 -0.01 0.00 0.19 -0.04 1.64 1.78 2ooyD1 LEU 224 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 2ooyD1 LEU 224 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2ooyD1 LEU 224 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.72 2ooyD1 LYS 225 H 0.01 0.27 -0.32 -0.55 8.42 7.81 2ooyD1 LYS 225 HA -0.01 -0.02 0.09 -0.75 4.32 3.62 2ooyD1 LYS 225 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.88 2ooyD1 LYS 225 HB3 -0.04 0.38 0.53 -0.04 1.79 2.62 2ooyD1 LYS 225 HG2 -0.00 -0.84 0.29 -0.04 1.46 0.86 2ooyD1 LYS 225 HG3 -0.06 0.01 0.15 -0.04 1.46 1.52 2ooyD1 LYS 225 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.62 2ooyD1 LYS 225 HD3 0.02 0.12 -0.27 -0.04 1.68 1.52 2ooyD1 LYS 225 HE2 0.07 -0.05 0.04 -0.04 2.99 3.01 2ooyD1 LYS 225 HE3 0.17 0.05 -0.04 -0.04 2.99 3.12 2ooyD1 LEU 226 H 0.01 0.13 0.15 -0.55 8.37 8.10 2ooyD1 LEU 226 HA 0.03 0.10 0.32 -0.75 4.35 4.03 2ooyD1 LEU 226 HB2 0.01 0.32 0.32 -0.04 1.64 2.25 2ooyD1 LEU 226 HB3 0.01 -0.08 0.17 -0.04 1.64 1.71 2ooyD1 LEU 226 HG 0.01 -0.03 0.10 -0.04 1.64 1.68 2ooyD1 LEU 226 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 2ooyD1 LEU 226 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2ooyD1 PRO 227 HA 0.00 0.04 0.69 -0.51 4.44 4.67 2ooyD1 PRO 227 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 2ooyD1 PRO 227 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2ooyD1 PRO 227 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2ooyD1 PRO 227 HG3 -0.01 0.03 0.11 -0.04 2.03 2.11 2ooyD1 PRO 227 HD2 0.03 0.16 0.24 -0.04 3.68 4.07 2ooyD1 PRO 227 HD3 -0.01 -0.11 0.23 -0.04 3.65 3.72 2ooyD1 LYS 228 H 0.01 0.06 0.14 -0.55 8.42 8.08 2ooyD1 LYS 228 HA 0.02 0.14 0.69 -0.75 4.32 4.42 2ooyD1 LYS 228 HB2 0.01 -0.07 0.10 -0.04 1.87 1.88 2ooyD1 LYS 228 HB3 0.01 0.17 0.01 -0.04 1.79 1.93 2ooyD1 LYS 228 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 2ooyD1 LYS 228 HG3 0.01 0.05 0.11 -0.04 1.46 1.59 2ooyD1 LYS 228 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 2ooyD1 LYS 228 HD3 0.01 0.06 -0.14 -0.04 1.68 1.58 2ooyD1 LYS 228 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2ooyD1 LYS 228 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2ooyD1 PRO 229 HA 0.01 0.07 0.65 -0.51 4.44 4.67 2ooyD1 PRO 229 HB2 0.01 0.14 0.02 -0.04 2.28 2.42 2ooyD1 PRO 229 HB3 0.02 -0.03 0.12 -0.04 2.02 2.08 2ooyD1 PRO 229 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 2ooyD1 PRO 229 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 2ooyD1 PRO 229 HD2 0.01 0.06 0.25 -0.04 3.68 3.95 2ooyD1 PRO 229 HD3 0.02 0.13 0.10 -0.04 3.65 3.86 2ooyD1 PRO 230 HA 0.01 0.07 0.48 -0.51 4.44 4.48 2ooyD1 PRO 230 HB2 0.01 0.10 0.09 -0.04 2.28 2.45 2ooyD1 PRO 230 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 2ooyD1 PRO 230 HG2 0.02 0.03 -0.03 -0.04 2.03 2.01 2ooyD1 PRO 230 HG3 0.01 0.02 0.06 -0.04 2.03 2.09 2ooyD1 PRO 230 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2ooyD1 PRO 230 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 2ooyD1 SER 231 H 0.01 0.10 0.13 -0.55 8.46 8.16 2ooyD1 SER 231 HA 0.01 0.21 0.79 -0.75 4.49 4.75 2ooyD1 SER 231 HB2 0.01 -0.02 -0.00 -0.04 3.95 3.90 2ooyD1 SER 231 HB3 0.01 0.00 -0.10 -0.04 3.93 3.81 2ooyD1 LEU 232 H 0.01 0.12 0.07 -0.55 8.37 8.02 2ooyD1 LEU 232 HA 0.01 0.08 0.39 -0.75 4.35 4.08 2ooyD1 LEU 232 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 2ooyD1 LEU 232 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 2ooyD1 LEU 232 HG 0.00 -0.02 -0.08 -0.04 1.64 1.51 2ooyD1 LEU 232 HD13 0.00 -0.01 -0.32 -0.04 0.93 0.57 2ooyD1 LEU 232 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2ooyD1 PRO 233 HA 0.02 0.11 0.33 -0.51 4.44 4.39 2ooyD1 PRO 233 HB2 0.03 -0.15 -0.01 -0.04 2.28 2.11 2ooyD1 PRO 233 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2ooyD1 PRO 233 HG2 0.02 -0.00 0.08 -0.04 2.03 2.10 2ooyD1 PRO 233 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 2ooyD1 PRO 233 HD2 0.02 0.00 0.18 -0.04 3.68 3.84 2ooyD1 PRO 233 HD3 0.02 0.26 0.31 -0.04 3.65 4.19 2ooyD1 PRO 234 HA 0.02 0.10 0.28 -0.51 4.44 4.32 2ooyD1 PRO 234 HB2 0.07 -0.02 0.05 -0.04 2.28 2.34 2ooyD1 PRO 234 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2ooyD1 PRO 234 HG2 0.03 0.01 0.09 -0.04 2.03 2.11 2ooyD1 PRO 234 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 2ooyD1 PRO 234 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 2ooyD1 PRO 234 HD3 0.02 0.17 0.21 -0.04 3.65 4.00 2ooyD1 HIS 235 H 0.12 -0.04 -0.30 -0.55 8.41 7.65 2ooyD1 HIS 235 HA -0.02 0.11 0.19 -0.75 4.63 4.16 2ooyD1 HIS 235 HB2 -0.01 -0.06 0.08 -0.04 3.26 3.23 2ooyD1 HIS 235 HB3 -0.03 -0.03 0.00 -0.04 3.20 3.10 2ooyD1 HIS 235 HD2 -0.04 -0.06 -0.01 -0.04 6.97 6.81 2ooyD1 HIS 235 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 2ooyD1 LEU 236 H 0.00 0.05 -0.17 -0.55 8.37 7.71 2ooyD1 LEU 236 HA -0.10 0.05 0.69 -0.75 4.35 4.23 2ooyD1 LEU 236 HB2 -0.01 0.15 0.01 -0.04 1.64 1.74 2ooyD1 LEU 236 HB3 -0.02 -0.16 0.16 -0.04 1.64 1.57 2ooyD1 LEU 236 HG -0.04 -0.08 0.03 -0.04 1.64 1.50 2ooyD1 LEU 236 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2ooyD1 LEU 236 HD23 -0.07 0.01 0.04 -0.04 0.89 0.83 2ooyD1 GLU 237 H -0.04 0.06 0.06 -0.55 8.60 8.14 2ooyD1 GLU 237 HA -0.02 -0.07 0.33 -0.75 4.29 3.77 2ooyD1 GLU 237 HB2 -0.01 -0.13 -0.31 -0.04 2.09 1.60 2ooyD1 GLU 237 HB3 -0.03 1.09 0.25 -0.04 1.99 3.26 2ooyD1 GLU 237 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2ooyD1 GLU 237 HG3 -0.01 -0.12 0.10 -0.04 2.34 2.27 2ooyD1 LYS 238 H -0.09 0.22 -0.50 -0.55 8.42 7.50 2ooyD1 LYS 238 HA -0.05 0.07 0.68 -0.75 4.32 4.28 2ooyD1 LYS 238 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 2ooyD1 LYS 238 HB3 -0.07 0.09 -0.20 -0.04 1.79 1.57 2ooyD1 LYS 238 HG2 -0.23 0.13 0.07 -0.04 1.46 1.39 2ooyD1 LYS 238 HG3 -0.14 -0.08 -0.13 -0.04 1.46 1.07 2ooyD1 LYS 238 HD2 -0.08 0.06 -0.06 -0.04 1.69 1.57 2ooyD1 LYS 238 HD3 -0.29 -0.01 0.00 -0.04 1.68 1.35 2ooyD1 LYS 238 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 2ooyD1 LYS 238 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2ooyD1 CYS 239 H -0.03 0.16 0.09 -0.55 8.50 8.16 2ooyD1 CYS 239 HA -0.05 0.23 0.98 -0.75 4.58 4.98 2ooyD1 CYS 239 HB2 -0.02 0.02 0.08 -0.04 2.97 3.01 2ooyD1 CYS 239 HB3 -0.02 -0.24 -0.02 -0.04 2.97 2.66 2ooyD1 ILE 240 H -0.04 0.22 0.11 -0.55 8.25 7.99 2ooyD1 ILE 240 HA -0.03 0.15 0.40 -0.75 4.18 3.94 2ooyD1 ILE 240 HB -0.03 0.06 -0.05 -0.04 1.89 1.83 2ooyD1 ILE 240 HG12 -0.02 -0.00 0.03 -0.04 1.49 1.46 2ooyD1 ILE 240 HG13 -0.01 -0.01 -0.19 -0.04 1.21 0.96 2ooyD1 ILE 240 HG23 -0.05 0.00 -0.14 -0.04 0.93 0.71 2ooyD1 ILE 240 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.72 2ooyD1 LEU 241 H -0.02 -0.06 -0.52 -0.55 8.37 7.23 2ooyD1 LEU 241 HA 0.00 0.20 0.48 -0.75 4.35 4.28 2ooyD1 LEU 241 HB2 -0.01 -0.07 -0.06 -0.04 1.64 1.46 2ooyD1 LEU 241 HB3 0.00 0.03 -0.09 -0.04 1.64 1.54 2ooyD1 LEU 241 HG -0.00 -0.02 -0.14 -0.04 1.64 1.43 2ooyD1 LEU 241 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.71 2ooyD1 LEU 241 HD23 0.01 0.03 -0.05 -0.04 0.89 0.83 2ooyD1 ASN 242 H -0.01 0.28 -0.38 -0.55 8.53 7.87 2ooyD1 ASN 242 HA 0.01 0.15 0.78 -0.75 4.76 4.95 2ooyD1 ASN 242 HB2 -0.01 0.04 0.24 -0.04 2.88 3.11 2ooyD1 ASN 242 HB3 0.00 0.00 0.10 -0.04 2.79 2.86 2ooyD1 ASN 242 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 2ooyD1 ASN 242 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 2ooyD1 SER 243 H 0.01 0.23 -0.43 -0.55 8.46 7.72 2ooyD1 SER 243 HA -0.00 0.22 0.96 -0.75 4.49 4.91 2ooyD1 SER 243 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.94 2ooyD1 SER 243 HB3 -0.00 0.29 -0.14 -0.04 3.93 4.04 2ooyD1 ASN 244 H 0.01 0.25 0.11 -0.55 8.53 8.35 2ooyD1 ASN 244 HA -0.00 0.01 0.49 -0.75 4.76 4.49 2ooyD1 ASN 244 HB2 0.01 0.05 0.20 -0.04 2.88 3.09 2ooyD1 ASN 244 HB3 0.01 0.15 0.23 -0.04 2.79 3.15 2ooyD1 ASN 244 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.94 2ooyD1 ASN 244 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76 2ooyD1 THR 245 H -0.00 0.26 0.28 -0.55 8.28 8.26 2ooyD1 THR 245 HA 0.04 0.08 0.45 -0.75 4.39 4.20 2ooyD1 ALA 246 H -0.04 0.00 -0.40 -0.55 8.40 7.42 2ooyD1 ALA 246 HA -0.44 0.10 0.12 -0.75 4.34 3.36 2ooyD1 ALA 246 HB3 -0.17 0.00 -0.03 -0.04 1.41 1.17 2ooyD1 TYR 247 H -0.78 0.16 0.03 -0.55 8.29 7.15 2ooyD1 TYR 247 HA 0.01 0.06 0.35 -0.75 4.56 4.22 2ooyD1 TYR 247 HB2 0.00 0.04 0.17 -0.04 3.06 3.23 2ooyD1 TYR 247 HB3 0.00 -0.01 0.06 -0.04 2.98 2.98 2ooyD1 TYR 247 HD2 0.00 0.05 -0.02 -0.04 7.15 7.14 2ooyD1 TYR 247 HE2 0.00 0.07 0.02 -0.04 6.85 6.90 2ooyD1 LYS 248 H 0.02 0.39 -0.47 -0.55 8.42 7.80 2ooyD1 LYS 248 HA -0.01 0.05 0.22 -0.75 4.32 3.83 2ooyD1 GLU 249 H 0.04 0.04 -0.17 -0.55 8.60 7.97 2ooyD1 GLU 249 HA 0.04 0.14 -0.05 -0.75 4.29 3.67 2ooyD1 ASP 250 H 0.03 0.21 0.15 -0.55 8.40 8.24 2ooyD1 ASP 250 HA 0.04 0.25 0.92 -0.75 4.63 5.09 2ooyD1 ASP 250 HB2 0.03 -0.06 0.11 -0.04 2.71 2.74 2ooyD1 ASP 250 HB3 0.03 0.02 0.14 -0.04 2.70 2.84 2ooyD1 GLN 251 H 0.07 0.24 0.12 -0.55 8.47 8.35 2ooyD1 GLN 251 HA 0.08 0.34 0.75 -0.75 4.36 4.78 2ooyD1 GLN 251 HB2 0.13 0.19 0.03 -0.04 2.15 2.47 2ooyD1 GLN 251 HB3 0.21 -0.09 -0.02 -0.04 2.02 2.08 2ooyD1 GLN 251 HG2 0.05 0.01 -0.25 -0.04 2.40 2.16 2ooyD1 GLN 251 HG3 0.06 0.05 -0.05 -0.04 2.39 2.41 2ooyD1 GLN 251 HE21 -0.02 0.03 0.04 -0.04 6.97 6.98 2ooyD1 GLN 251 HE22 0.02 -0.03 0.02 -0.04 7.69 7.65 2ooyD1 SER 252 H 0.04 -0.14 -0.21 -0.55 8.46 7.60 2ooyD1 SER 252 HA 0.03 0.15 0.44 -0.75 4.49 4.36 2ooyD1 SER 252 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 2ooyD1 SER 252 HB3 0.02 -0.08 0.10 -0.04 3.93 3.94 2ooyD1 VAL 253 H 0.03 0.15 -0.50 -0.55 8.24 7.37 2ooyD1 VAL 253 HA 0.02 0.03 0.37 -0.75 4.13 3.80 2ooyD1 VAL 253 HB 0.02 -0.16 0.11 -0.04 2.12 2.06 2ooyD1 VAL 253 HG13 0.02 0.09 0.08 -0.04 0.97 1.13 2ooyD1 VAL 253 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 2ooyD1 LEU 254 H 0.02 0.13 0.24 -0.55 8.37 8.21 2ooyD1 LEU 254 HA 0.01 0.16 0.96 -0.75 4.35 4.72 2ooyD1 LEU 254 HB2 0.00 0.00 0.05 -0.04 1.64 1.65 2ooyD1 LEU 254 HB3 -0.00 0.07 0.09 -0.04 1.64 1.76 2ooyD1 LEU 254 HG 0.02 0.10 -0.09 -0.04 1.64 1.63 2ooyD1 LEU 254 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 2ooyD1 LEU 254 HD23 0.01 0.06 -0.10 -0.04 0.89 0.82 2ooyD1 PRO 255 HA -0.02 0.01 0.43 -0.51 4.44 4.35 2ooyD1 PRO 255 HB2 -0.03 0.09 -0.11 -0.04 2.28 2.19 2ooyD1 PRO 255 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 2ooyD1 PRO 255 HG2 -0.02 0.08 0.06 -0.04 2.03 2.11 2ooyD1 PRO 255 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 2ooyD1 PRO 255 HD2 -0.01 0.25 0.22 -0.04 3.68 4.09 2ooyD1 PRO 255 HD3 -0.00 0.10 0.22 -0.04 3.65 3.93 2ooyD1 ASN 256 H -0.05 0.06 0.13 -0.55 8.53 8.12 2ooyD1 ASN 256 HA -0.20 0.25 0.83 -0.75 4.76 4.89 2ooyD1 ASN 256 HB2 -0.09 -0.07 0.13 -0.04 2.88 2.80 2ooyD1 ASN 256 HB3 -0.21 0.08 0.05 -0.04 2.79 2.66 2ooyD1 ASN 256 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.96 2ooyD1 ASN 256 HD22 -0.06 -0.02 0.02 -0.04 7.74 7.64 2ooyD1 PRO 257 HA -0.05 0.06 0.33 -0.51 4.44 4.27 2ooyD1 PRO 257 HB2 -0.00 0.13 -0.15 -0.04 2.28 2.22 2ooyD1 PRO 257 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.95 2ooyD1 PRO 257 HG2 -0.21 -0.04 -0.22 -0.04 2.03 1.52 2ooyD1 PRO 257 HG3 -0.13 0.05 -0.13 -0.04 2.03 1.78 2ooyD1 PRO 257 HD2 -0.74 0.03 0.12 -0.04 3.68 3.06 2ooyD1 PRO 257 HD3 -0.33 0.22 0.13 -0.04 3.65 3.63 2ooyD1 ASN 258 H 0.05 0.17 0.10 -0.55 8.53 8.29 2ooyD1 ASN 258 HA 0.13 0.24 1.05 -0.75 4.76 5.42 2ooyD1 ASN 258 HB2 0.80 0.11 0.10 -0.04 2.88 3.84 2ooyD1 ASN 258 HB3 0.45 -0.03 0.11 -0.04 2.79 3.27 2ooyD1 ASN 258 HD21 -0.08 -0.00 0.01 -0.04 7.03 6.92 2ooyD1 ASN 258 HD22 -0.14 0.08 0.02 -0.04 7.74 7.66 2ooyD1 HIS 259 H 0.29 0.19 0.11 -0.55 8.41 8.45 2ooyD1 HIS 259 HA 0.09 0.10 0.01 -0.75 4.63 4.08 2ooyD1 HIS 259 HB2 0.09 0.02 0.06 -0.04 3.26 3.39 2ooyD1 HIS 259 HB3 0.06 0.06 0.09 -0.04 3.20 3.36 2ooyD1 HIS 259 HD2 0.04 0.01 -0.03 -0.04 6.97 6.95 2ooyD1 HIS 259 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 2ooyD1 VAL 260 H -0.01 -0.02 -0.57 -0.55 8.24 7.09 2ooyD1 VAL 260 HA -0.23 0.10 0.25 -0.75 4.13 3.50 2ooyD1 VAL 260 HB -0.21 -0.04 0.02 -0.04 2.12 1.85 2ooyD1 VAL 260 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.75 2ooyD1 VAL 260 HG23 -0.09 0.00 0.02 -0.04 0.95 0.84 2ooyD1 LEU 261 H -0.01 0.19 -0.16 -0.55 8.37 7.85 2ooyD1 LEU 261 HA -0.61 0.10 0.59 -0.75 4.35 3.67 2ooyD1 LEU 261 HB2 -0.46 -0.01 0.06 -0.04 1.64 1.19 2ooyD1 LEU 261 HB3 -0.09 -0.10 0.02 -0.04 1.64 1.43 2ooyD1 LEU 261 HG -0.14 0.01 0.16 -0.04 1.64 1.62 2ooyD1 LEU 261 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.70 2ooyD1 LEU 261 HD23 -0.02 0.03 0.09 -0.04 0.89 0.95 2ooyD1 LEU 262 H 0.07 0.34 -0.68 -0.55 8.37 7.55 2ooyD1 LEU 262 HA 0.10 0.05 0.23 -0.75 4.35 3.97 2ooyD1 LEU 262 HB2 0.08 0.39 0.10 -0.04 1.64 2.17 2ooyD1 LEU 262 HB3 0.11 -0.25 0.23 -0.04 1.64 1.69 2ooyD1 LEU 262 HG 0.11 -0.10 -0.00 -0.04 1.64 1.61 2ooyD1 LEU 262 HD13 0.19 0.06 -0.22 -0.04 0.93 0.92 2ooyD1 LEU 262 HD23 0.18 -0.03 -0.01 -0.04 0.89 0.99 2ooyD1 ASN 263 H 0.16 0.09 0.06 -0.55 8.53 8.29 2ooyD1 ASN 263 HA 0.08 0.27 0.40 -0.75 4.76 4.76 2ooyD1 ASN 263 HB2 0.05 -0.05 0.16 -0.04 2.88 2.99 2ooyD1 ASN 263 HB3 0.01 -0.03 0.24 -0.04 2.79 2.97 2ooyD1 ASN 263 HD21 0.01 -0.05 -0.16 -0.04 7.03 6.78 2ooyD1 ASN 263 HD22 0.01 0.05 -0.23 -0.04 7.74 7.52 2ooyD1 HIS 264 H 0.17 0.49 0.25 -0.55 8.41 8.78 2ooyD1 HIS 264 HA 0.00 0.15 0.91 -0.75 4.63 4.94 2ooyD1 HIS 264 HB2 0.00 0.13 -0.11 -0.04 3.26 3.24 2ooyD1 HIS 264 HB3 -0.00 0.06 -0.09 -0.04 3.20 3.13 2ooyD1 HIS 264 HD2 0.01 -0.17 -0.69 -0.04 6.97 6.07 2ooyD1 HIS 264 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2ooyD1 LEU 265 H 0.02 0.07 0.19 -0.55 8.37 8.11 2ooyD1 LEU 265 HA 0.01 0.26 0.50 -0.75 4.35 4.35 2ooyD1 LEU 265 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 2ooyD1 LEU 265 HB3 0.00 -0.03 0.12 -0.04 1.64 1.69 2ooyD1 LEU 265 HG -0.01 0.00 -0.17 -0.04 1.64 1.42 2ooyD1 LEU 265 HD13 -0.03 0.05 0.14 -0.04 0.93 1.04 2ooyD1 LEU 265 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 2ooyD1 ALA 266 H -0.01 0.44 0.44 -0.55 8.40 8.72 2ooyD1 ALA 266 HA 0.00 0.06 0.65 -0.75 4.34 4.30 2ooyD1 ALA 266 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.36 2ooyD1 ALA 267 H -0.01 0.27 0.25 -0.55 8.40 8.37 2ooyD1 ALA 267 HA -0.04 0.44 0.99 -0.75 4.34 4.98 2ooyD1 ALA 267 HB3 -0.01 -0.02 -0.03 -0.04 1.41 1.30 2ooyD1 ALA 268 H -0.02 0.35 0.31 -0.55 8.40 8.50 2ooyD1 ALA 268 HA 0.02 0.05 0.49 -0.75 4.34 4.15 2ooyD1 ALA 268 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 2ooyD1 ASN 269 H 0.03 0.12 0.15 -0.55 8.53 8.29 2ooyD1 ASN 269 HA 0.06 0.05 0.50 -0.75 4.76 4.61 2ooyD1 ASN 269 HB2 0.04 -0.02 0.11 -0.04 2.88 2.97 2ooyD1 ASN 269 HB3 0.05 0.05 -0.06 -0.04 2.79 2.79 2ooyD1 ASN 269 HD21 0.03 0.02 0.01 -0.04 7.03 7.04 2ooyD1 ASN 269 HD22 0.03 0.00 0.02 -0.04 7.74 7.74 2ooyD1 THR 270 H 0.08 0.22 0.31 -0.55 8.28 8.34 2ooyD1 THR 270 HA 0.07 0.23 0.83 -0.75 4.39 4.76 2ooyD1 THR 270 HB 0.07 0.03 0.05 -0.04 4.32 4.43 2ooyD1 THR 270 HG23 0.14 0.05 -0.17 -0.04 1.22 1.20 2ooyD1 GLN 271 H 0.03 0.22 0.05 -0.55 8.47 8.22 2ooyD1 GLN 271 HA 0.04 0.20 0.86 -0.75 4.36 4.70 2ooyD1 GLN 271 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 2ooyD1 GLN 271 HB3 0.01 0.03 0.23 -0.04 2.02 2.25 2ooyD1 GLN 271 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 2ooyD1 GLN 271 HG3 0.02 0.02 0.04 -0.04 2.39 2.43 2ooyD1 GLN 271 HE21 0.03 0.04 -0.10 -0.04 6.97 6.90 2ooyD1 GLN 271 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 2ooyD1 LEU 272 H 0.06 0.07 -0.49 -0.55 8.37 7.45 2ooyD1 LEU 272 HA 0.03 0.25 0.84 -0.75 4.35 4.72 2ooyD1 LEU 272 HB2 0.01 0.00 -0.02 -0.04 1.64 1.59 2ooyD1 LEU 272 HB3 0.00 0.05 0.10 -0.04 1.64 1.75 2ooyD1 LEU 272 HG -0.01 -0.22 -0.39 -0.04 1.64 0.98 2ooyD1 LEU 272 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.77 2ooyD1 LEU 272 HD23 -0.01 0.09 -0.08 -0.04 0.89 0.85 2ooyD1 GLY 273 H 0.10 0.15 -0.03 -0.55 8.43 8.09 2ooyD1 GLY 273 HA2 0.16 0.04 0.31 -0.51 4.01 4.00 2ooyD1 GLY 273 HA3 0.10 0.05 0.19 -0.51 4.01 3.84 2ooyD1 VAL 274 H 0.16 0.04 -0.19 -0.55 8.24 7.70 2ooyD1 VAL 274 HA 0.09 0.07 0.84 -0.75 4.13 4.37 2ooyD1 VAL 274 HB 0.03 0.32 0.04 -0.04 2.12 2.47 2ooyD1 VAL 274 HG13 0.06 0.07 -0.23 -0.04 0.97 0.83 2ooyD1 VAL 274 HG23 0.11 -0.05 -0.42 -0.04 0.95 0.55 2ooyD1 LEU 275 H -0.30 0.42 0.08 -0.55 8.37 8.03 2ooyD1 LEU 275 HA -0.24 0.09 0.66 -0.75 4.35 4.10 2ooyD1 LEU 275 HB2 -0.28 0.01 0.01 -0.04 1.64 1.34 2ooyD1 LEU 275 HB3 -0.21 -0.01 -0.11 -0.04 1.64 1.28 2ooyD1 LEU 275 HG -1.18 0.00 -0.06 -0.04 1.64 0.36 2ooyD1 LEU 275 HD13 -0.20 0.02 -0.04 -0.04 0.93 0.67 2ooyD1 LEU 275 HD23 -0.28 0.00 -0.03 -0.04 0.89 0.54 2ooyD1 ALA 276 H -0.07 0.19 0.16 -0.55 8.40 8.13 2ooyD1 ALA 276 HA -0.21 0.25 0.90 -0.75 4.34 4.52 2ooyD1 ALA 276 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2ooyD1 LEU 277 H -0.22 0.63 0.27 -0.55 8.37 8.50 2ooyD1 LEU 277 HA -0.10 0.33 1.27 -0.75 4.35 5.10 2ooyD1 LEU 277 HB2 -0.10 -0.06 0.01 -0.04 1.64 1.46 2ooyD1 LEU 277 HB3 -0.07 0.03 0.09 -0.04 1.64 1.64 2ooyD1 LEU 277 HG -0.12 -0.12 -0.30 -0.04 1.64 1.06 2ooyD1 LEU 277 HD13 -0.08 0.00 -0.07 -0.04 0.93 0.74 2ooyD1 LEU 277 HD23 -0.07 0.05 -0.13 -0.04 0.89 0.69 2ooyD1 SER 278 H -0.06 0.38 0.41 -0.55 8.46 8.64 2ooyD1 SER 278 HA -0.09 0.19 1.11 -0.75 4.49 4.95 2ooyD1 SER 278 HB2 -0.09 -0.04 -0.26 -0.04 3.95 3.51 2ooyD1 SER 278 HB3 -0.04 -0.04 -0.05 -0.04 3.93 3.76 2ooyD1 ALA 279 H -0.02 0.61 0.27 -0.55 8.40 8.71 2ooyD1 ALA 279 HA 0.02 0.16 0.37 -0.75 4.34 4.13 2ooyD1 ALA 279 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 2ooyD1 THR 280 H 0.05 0.32 0.24 -0.55 8.28 8.34 2ooyD1 THR 280 HA 0.06 0.21 1.06 -0.75 4.39 4.97 2ooyD1 THR 280 HB 0.08 0.14 0.20 -0.04 4.32 4.70 2ooyD1 THR 280 HG23 0.17 -0.01 -0.25 -0.04 1.22 1.09 2ooyD1 THR 281 H 0.07 0.53 0.34 -0.55 8.28 8.67 2ooyD1 THR 281 HA 0.07 0.22 0.79 -0.75 4.39 4.72 2ooyD1 THR 281 HB 0.03 0.00 -0.10 -0.04 4.32 4.21 2ooyD1 THR 281 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.98 2ooyD1 ARG 282 H -0.03 0.18 0.11 -0.55 8.46 8.17 2ooyD1 ARG 282 HA -0.42 0.25 0.79 -0.75 4.34 4.21 2ooyD1 ARG 282 HB2 -0.24 -0.00 -0.03 -0.04 1.90 1.59 2ooyD1 ARG 282 HB3 -0.11 -0.07 0.17 -0.04 1.80 1.76 2ooyD1 ARG 282 HG2 -0.27 0.09 -0.45 -0.04 1.67 0.99 2ooyD1 ARG 282 HG3 -0.43 0.00 -0.12 -0.04 1.67 1.08 2ooyD1 ARG 282 HD2 -0.10 -0.11 -0.00 -0.04 3.22 2.96 2ooyD1 ARG 282 HD3 -0.09 0.19 0.01 -0.04 3.22 3.28 2ooyD1 TYR 283 H -0.02 0.43 0.18 -0.55 8.29 8.32 2ooyD1 TYR 283 HA -0.15 0.15 0.94 -0.75 4.56 4.74 2ooyD1 TYR 283 HB2 -0.07 0.01 -0.03 -0.04 3.06 2.93 2ooyD1 TYR 283 HB3 -0.05 -0.04 0.03 -0.04 2.98 2.88 2ooyD1 TYR 283 HD2 -0.01 -0.03 -0.20 -0.04 7.15 6.87 2ooyD1 TYR 283 HE2 0.16 -0.00 -0.05 -0.04 6.85 6.92 2ooyD1 HIS 284 H -0.79 0.15 0.08 -0.55 8.41 7.30 2ooyD1 HIS 284 HA -0.21 0.04 0.34 -0.75 4.63 4.05 2ooyD1 HIS 284 HB2 0.04 0.10 0.01 -0.04 3.26 3.37 2ooyD1 HIS 284 HB3 -0.05 -0.03 0.25 -0.04 3.20 3.33 2ooyD1 HIS 284 HD2 -0.16 0.03 0.06 -0.04 6.97 6.86 2ooyD1 HIS 284 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.66 2ooyD1 ARG 285 H 0.14 0.09 0.25 -0.55 8.46 8.38 2ooyD1 ARG 285 HA -0.04 0.23 0.86 -0.75 4.34 4.64 2ooyD1 ARG 285 HB2 0.04 -0.03 0.08 -0.04 1.90 1.94 2ooyD1 ARG 285 HB3 0.04 0.01 0.18 -0.04 1.80 2.00 2ooyD1 ARG 285 HG2 0.01 -0.06 -0.10 -0.04 1.67 1.48 2ooyD1 ARG 285 HG3 0.02 -0.01 -0.00 -0.04 1.67 1.64 2ooyD1 ARG 285 HD2 -0.01 0.28 -0.17 -0.04 3.22 3.28 2ooyD1 ARG 285 HD3 0.01 -0.03 -0.13 -0.04 3.22 3.03 2ooyD1 LYS 286 H 0.03 0.57 0.10 -0.55 8.42 8.57 2ooyD1 LYS 286 HA 0.19 0.19 0.80 -0.75 4.32 4.75 2ooyD1 LYS 286 HB2 0.12 0.01 0.06 -0.04 1.87 2.02 2ooyD1 LYS 286 HB3 0.12 -0.05 0.13 -0.04 1.79 1.94 2ooyD1 LYS 286 HG2 0.11 0.08 -0.01 -0.04 1.46 1.60 2ooyD1 LYS 286 HG3 0.09 -0.10 -0.26 -0.04 1.46 1.15 2ooyD1 LYS 286 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.68 2ooyD1 LYS 286 HD3 0.07 0.01 -0.00 -0.04 1.68 1.72 2ooyD1 LYS 286 HE2 0.05 0.03 -0.02 -0.04 2.99 3.02 2ooyD1 LYS 286 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 2ooyD1 TYR 287 H 0.21 0.22 0.09 -0.55 8.29 8.26 2ooyD1 TYR 287 HA 0.07 0.26 1.10 -0.75 4.56 5.23 2ooyD1 TYR 287 HB2 0.04 -0.03 0.13 -0.04 3.06 3.16 2ooyD1 TYR 287 HB3 0.04 0.05 -0.12 -0.04 2.98 2.90 2ooyD1 TYR 287 HD2 0.05 -0.03 -0.21 -0.04 7.15 6.91 2ooyD1 TYR 287 HE2 0.05 0.02 -0.16 -0.04 6.85 6.72 2ooyD1 VAL 288 H 0.08 0.20 0.20 -0.55 8.24 8.17 2ooyD1 VAL 288 HA 0.05 0.12 0.77 -0.75 4.13 4.32 2ooyD1 VAL 288 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 2ooyD1 VAL 288 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.77 2ooyD1 VAL 288 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 2ooyD1 THR 289 H 0.04 0.25 0.08 -0.55 8.28 8.11 2ooyD1 THR 289 HA 0.04 0.21 0.92 -0.75 4.39 4.80 2ooyD1 THR 289 HB 0.02 0.02 0.14 -0.04 4.32 4.45 2ooyD1 THR 289 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 2ooyD1 THR 290 H 0.01 0.47 0.05 -0.55 8.28 8.25 2ooyD1 THR 290 HA -0.02 0.06 0.54 -0.75 4.39 4.22 2ooyD1 THR 290 HB -0.03 -0.01 0.02 -0.04 4.32 4.25 2ooyD1 THR 290 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.12 2ooyD1 ALA 291 H -0.07 0.17 0.06 -0.55 8.40 8.02 2ooyD1 ALA 291 HA -0.16 0.27 0.93 -0.75 4.34 4.63 2ooyD1 ALA 291 HB3 -0.15 0.01 -0.07 -0.04 1.41 1.15 2ooyD1 MET 292 H -0.22 0.66 0.27 -0.55 8.47 8.64 2ooyD1 MET 292 HA -0.13 0.08 0.54 -0.75 4.52 4.25 2ooyD1 MET 292 HB2 -0.08 -0.03 -0.02 -0.04 2.15 1.98 2ooyD1 MET 292 HB3 -0.12 -0.03 0.02 -0.04 2.03 1.86 2ooyD1 MET 292 HG2 -0.04 -0.04 -0.63 -0.04 2.63 1.88 2ooyD1 MET 292 HG3 -0.01 0.02 -0.08 -0.04 2.56 2.44 2ooyD1 MET 292 HE3 -0.06 -0.01 -0.10 -0.04 2.10 1.89 2ooyD1 PHE 293 H 0.13 0.17 0.16 -0.55 8.34 8.25 2ooyD1 PHE 293 HA -0.04 0.37 1.03 -0.75 4.62 5.22 2ooyD1 PHE 293 HB2 -0.02 -0.05 0.21 -0.04 3.15 3.25 2ooyD1 PHE 293 HB3 -0.02 0.03 0.05 -0.04 3.06 3.07 2ooyD1 PHE 293 HD2 -0.02 -0.00 -0.01 -0.04 7.28 7.21 2ooyD1 PHE 293 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 2ooyD1 PHE 293 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 2ooyD1 LYS 294 H -0.04 0.40 0.06 -0.55 8.42 8.29 2ooyD1 LYS 294 HA 0.01 0.12 0.78 -0.75 4.32 4.47 2ooyD1 LYS 294 HB2 -0.06 -0.04 -0.04 -0.04 1.87 1.69 2ooyD1 LYS 294 HB3 -0.09 0.05 -0.07 -0.04 1.79 1.64 2ooyD1 LYS 294 HG2 -0.02 -0.17 0.14 -0.04 1.46 1.37 2ooyD1 LYS 294 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 2ooyD1 LYS 294 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 2ooyD1 LYS 294 HD3 -0.05 0.06 -0.04 -0.04 1.68 1.60 2ooyD1 LYS 294 HE2 -0.01 0.14 -0.03 -0.04 2.99 3.05 2ooyD1 LYS 294 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 2ooyD1 ASN 295 H 0.00 0.10 0.12 -0.55 8.53 8.22 2ooyD1 ASN 295 HA 0.03 0.13 0.64 -0.75 4.76 4.81 2ooyD1 ASN 295 HB2 0.02 0.03 0.14 -0.04 2.88 3.03 2ooyD1 ASN 295 HB3 0.04 -0.06 -0.06 -0.04 2.79 2.68 2ooyD1 ASN 295 HD21 0.03 0.04 0.04 -0.04 7.03 7.10 2ooyD1 ASN 295 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 2ooyD1 PHE 296 H 0.16 0.25 0.27 -0.55 8.34 8.46 2ooyD1 PHE 296 HA 0.02 0.03 0.36 -0.75 4.62 4.28 2ooyD1 PHE 296 HB2 0.02 0.20 0.22 -0.04 3.15 3.54 2ooyD1 PHE 296 HB3 0.01 0.10 0.01 -0.04 3.06 3.13 2ooyD1 PHE 296 HD2 0.01 0.07 -0.29 -0.04 7.28 7.03 2ooyD1 PHE 296 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.24 2ooyD1 PHE 296 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 2ooyD1 ASP 297 H 0.13 -0.04 -0.26 -0.55 8.40 7.68 2ooyD1 ASP 297 HA 0.07 0.03 0.14 -0.75 4.63 4.12 2ooyD1 ASP 297 HB2 0.17 0.30 0.02 -0.04 2.71 3.16 2ooyD1 ASP 297 HB3 0.08 -0.07 0.07 -0.04 2.70 2.73