============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 3 0.840 66.509 87.424 100.000 -99.200 -91.000 PHE 4 1.000 59.560 81.064 94.853 -99.200 -91.000 PHE 15 1.000 55.921 80.034 79.964 -99.200 -91.000 PHE 17 1.000 63.430 85.396 73.735 -99.200 -91.000 PHE 23 1.000 52.880 81.787 72.025 -99.200 -91.000 TYR 24 0.840 56.754 87.620 69.081 -99.200 -91.000 PHE 46 1.000 63.625 73.695 81.665 -99.200 -91.000 TYR 67 0.840 48.050 88.221 97.848 -99.200 -91.000 PHE 70 1.000 45.862 86.599 92.298 -99.200 -91.000 PHE 74 1.000 52.371 83.470 83.995 -99.200 -91.000 HIS 89 0.900 54.163 76.610 67.946 -99.200 -91.000 HIS 90 0.900 51.247 69.758 67.332 -99.200 -91.000 HIS 98 0.900 45.597 86.707 61.508 -99.200 -91.000 PHE 104 1.000 52.777 92.061 73.035 -99.200 -91.000 PHE 116 1.000 43.868 95.735 89.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oedA1 PRO 211 HA -0.36 -0.06 0.23 -0.51 4.44 3.74 1oedA1 PRO 211 HB2 -0.09 -0.06 0.15 -0.04 2.28 2.23 1oedA1 PRO 211 HB3 -0.17 0.03 0.09 -0.04 2.02 1.92 1oedA1 PRO 211 HG2 -0.05 0.02 0.07 -0.04 2.03 2.04 1oedA1 PRO 211 HG3 -0.07 0.04 0.05 -0.04 2.03 2.02 1oedA1 PRO 211 HD2 -0.03 0.02 0.01 -0.04 3.68 3.63 1oedA1 PRO 211 HD3 -0.05 0.03 0.03 -0.04 3.65 3.62 1oedA1 LEU 212 H -0.20 0.20 0.09 -0.55 8.37 7.91 1oedA1 LEU 212 HA 0.06 0.20 0.84 -0.75 4.35 4.70 1oedA1 LEU 212 HB2 0.10 0.04 0.09 -0.04 1.64 1.83 1oedA1 LEU 212 HB3 0.09 -0.01 0.18 -0.04 1.64 1.85 1oedA1 LEU 212 HG 0.00 0.01 -0.06 -0.04 1.64 1.55 1oedA1 LEU 212 HD13 0.04 0.02 -0.00 -0.04 0.93 0.95 1oedA1 LEU 212 HD23 0.04 0.04 -0.06 -0.04 0.89 0.86 1oedA1 TYR 213 H 0.01 0.19 -0.25 -0.55 8.29 7.68 1oedA1 TYR 213 HA 0.04 0.15 0.45 -0.75 4.56 4.45 1oedA1 TYR 213 HB2 0.07 0.05 0.01 -0.04 3.06 3.15 1oedA1 TYR 213 HB3 0.05 0.06 0.08 -0.04 2.98 3.12 1oedA1 TYR 213 HD2 0.03 -0.00 -0.16 -0.04 7.15 6.98 1oedA1 TYR 213 HE2 0.02 0.04 -0.01 -0.04 6.85 6.86 1oedA1 PHE 214 H 0.26 0.11 -0.21 -0.55 8.34 7.94 1oedA1 PHE 214 HA 0.06 0.22 0.86 -0.75 4.62 5.00 1oedA1 PHE 214 HB2 0.04 0.04 -0.01 -0.04 3.15 3.18 1oedA1 PHE 214 HB3 0.03 0.07 0.01 -0.04 3.06 3.13 1oedA1 PHE 214 HD2 0.03 0.01 -0.15 -0.04 7.28 7.13 1oedA1 PHE 214 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1oedA1 PHE 214 HZ -0.00 0.05 -0.03 -0.04 7.32 7.29 1oedA1 VAL 215 H 0.18 0.08 -0.13 -0.55 8.24 7.82 1oedA1 VAL 215 HA 0.12 0.11 0.42 -0.75 4.13 4.02 1oedA1 VAL 215 HB 0.13 0.05 0.11 -0.04 2.12 2.36 1oedA1 VAL 215 HG13 0.09 -0.03 0.01 -0.04 0.97 1.00 1oedA1 VAL 215 HG23 0.08 0.02 0.02 -0.04 0.95 1.02 1oedA1 VAL 216 H 0.06 0.12 -0.53 -0.55 8.24 7.33 1oedA1 VAL 216 HA 0.02 0.16 0.61 -0.75 4.13 4.17 1oedA1 VAL 216 HB 0.03 0.02 0.07 -0.04 2.12 2.20 1oedA1 VAL 216 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.76 1oedA1 VAL 216 HG23 0.05 0.05 0.03 -0.04 0.95 1.04 1oedA1 ASN 217 H -0.09 0.21 -0.14 -0.55 8.53 7.97 1oedA1 ASN 217 HA -0.08 0.06 0.34 -0.75 4.76 4.32 1oedA1 ASN 217 HB2 -0.12 0.10 0.18 -0.04 2.88 2.99 1oedA1 ASN 217 HB3 -0.31 0.05 0.03 -0.04 2.79 2.52 1oedA1 ASN 217 HD21 -0.06 0.00 0.02 -0.04 7.03 6.95 1oedA1 ASN 217 HD22 -0.06 0.04 0.05 -0.04 7.74 7.73 1oedA1 VAL 218 H -0.27 0.42 -0.28 -0.55 8.24 7.57 1oedA1 VAL 218 HA -0.19 0.08 0.52 -0.75 4.13 3.78 1oedA1 VAL 218 HB -0.52 0.07 0.09 -0.04 2.12 1.72 1oedA1 VAL 218 HG13 0.03 -0.02 0.01 -0.04 0.97 0.94 1oedA1 VAL 218 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 1oedA1 ILE 219 H -0.02 0.29 -0.30 -0.55 8.25 7.67 1oedA1 ILE 219 HA 0.09 0.01 0.47 -0.75 4.18 4.00 1oedA1 ILE 219 HB 0.03 0.15 0.16 -0.04 1.89 2.19 1oedA1 ILE 219 HG12 0.08 -0.09 0.07 -0.04 1.49 1.52 1oedA1 ILE 219 HG13 0.05 0.03 0.16 -0.04 1.21 1.42 1oedA1 ILE 219 HG23 0.06 -0.03 -0.01 -0.04 0.93 0.91 1oedA1 ILE 219 HD13 0.05 -0.02 0.07 -0.04 0.88 0.93 1oedA1 ILE 220 H -0.01 0.35 -0.39 -0.55 8.25 7.65 1oedA1 ILE 220 HA 0.02 -0.00 0.44 -0.75 4.18 3.89 1oedA1 ILE 220 HB -0.03 0.23 0.13 -0.04 1.89 2.18 1oedA1 ILE 220 HG12 -0.01 -0.07 0.00 -0.04 1.49 1.37 1oedA1 ILE 220 HG13 -0.01 0.41 0.08 -0.04 1.21 1.65 1oedA1 ILE 220 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1oedA1 ILE 220 HD13 -0.03 -0.05 -0.12 -0.04 0.88 0.65 1oedA1 PRO 221 HA 0.06 0.03 0.45 -0.51 4.44 4.47 1oedA1 PRO 221 HB2 0.03 -0.01 -0.04 -0.04 2.28 2.23 1oedA1 PRO 221 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1oedA1 PRO 221 HG2 -0.04 0.14 0.41 -0.04 2.03 2.50 1oedA1 PRO 221 HG3 -0.11 -0.00 0.22 -0.04 2.03 2.10 1oedA1 PRO 221 HD2 -0.00 -0.22 -2.55 -0.04 3.68 0.87 1oedA1 PRO 221 HD3 -0.06 1.57 0.21 -0.04 3.65 5.33 1oedA1 CYS 222 H 0.12 0.54 -0.19 -0.55 8.50 8.42 1oedA1 CYS 222 HA 0.49 0.04 0.45 -0.75 4.58 4.80 1oedA1 CYS 222 HB2 0.25 0.12 0.13 -0.04 2.97 3.43 1oedA1 CYS 222 HB3 0.59 -0.06 0.00 -0.04 2.97 3.46 1oedA1 LEU 223 H 0.12 0.60 -0.12 -0.55 8.37 8.42 1oedA1 LEU 223 HA 0.06 0.02 0.42 -0.75 4.35 4.10 1oedA1 LEU 223 HB2 0.04 0.02 0.15 -0.04 1.64 1.81 1oedA1 LEU 223 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1oedA1 LEU 223 HG 0.07 0.82 0.23 -0.04 1.64 2.71 1oedA1 LEU 223 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.82 1oedA1 LEU 223 HD23 0.05 -0.04 0.01 -0.04 0.89 0.87 1oedA1 LEU 224 H 0.08 0.58 -0.04 -0.55 8.37 8.44 1oedA1 LEU 224 HA 0.07 0.04 0.71 -0.75 4.35 4.42 1oedA1 LEU 224 HB2 0.12 0.08 0.01 -0.04 1.64 1.81 1oedA1 LEU 224 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 1oedA1 LEU 224 HG 0.04 0.36 0.23 -0.04 1.64 2.22 1oedA1 LEU 224 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.83 1oedA1 LEU 224 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.80 1oedA1 PHE 225 H 0.27 0.46 -0.34 -0.55 8.34 8.18 1oedA1 PHE 225 HA 0.08 0.02 0.61 -0.75 4.62 4.58 1oedA1 PHE 225 HB2 0.10 -0.00 0.16 -0.04 3.15 3.36 1oedA1 PHE 225 HB3 0.12 0.14 0.32 -0.04 3.06 3.60 1oedA1 PHE 225 HD2 0.14 -0.03 0.09 -0.04 7.28 7.43 1oedA1 PHE 225 HE2 0.22 -0.02 -0.01 -0.04 7.38 7.53 1oedA1 PHE 225 HZ 0.14 -0.09 -0.06 -0.04 7.32 7.27 1oedA1 SER 226 H -0.02 0.55 -0.24 -0.55 8.46 8.21 1oedA1 SER 226 HA -0.53 -0.01 0.53 -0.75 4.49 3.73 1oedA1 SER 226 HB2 -0.05 0.22 0.22 -0.04 3.95 4.31 1oedA1 SER 226 HB3 -0.13 -0.08 0.05 -0.04 3.93 3.73 1oedA1 PHE 227 H 0.10 0.33 -0.44 -0.55 8.34 7.77 1oedA1 PHE 227 HA -0.17 -0.01 0.37 -0.75 4.62 4.06 1oedA1 PHE 227 HB2 -0.06 0.06 0.18 -0.04 3.15 3.29 1oedA1 PHE 227 HB3 -0.03 0.26 0.13 -0.04 3.06 3.38 1oedA1 PHE 227 HD2 -0.05 0.02 -0.07 -0.04 7.28 7.13 1oedA1 PHE 227 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 1oedA1 PHE 227 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1oedA1 LEU 228 H 0.08 0.36 -0.27 -0.55 8.37 7.99 1oedA1 LEU 228 HA -0.03 0.06 0.39 -0.75 4.35 4.01 1oedA1 LEU 228 HB2 0.24 0.19 0.19 -0.04 1.64 2.21 1oedA1 LEU 228 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 1oedA1 LEU 228 HG 0.22 0.21 0.17 -0.04 1.64 2.20 1oedA1 LEU 228 HD13 0.21 -0.01 0.04 -0.04 0.93 1.13 1oedA1 LEU 228 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.95 1oedA1 THR 229 H -0.29 0.54 -0.13 -0.55 8.28 7.85 1oedA1 THR 229 HA -0.71 0.07 0.49 -0.75 4.39 3.50 1oedA1 THR 229 HB -1.08 -0.04 0.04 -0.04 4.32 3.20 1oedA1 THR 229 HG23 -0.13 0.04 0.05 -0.04 1.22 1.14 1oedA1 GLY 230 H -0.39 1.16 0.18 -0.55 8.43 8.83 1oedA1 GLY 230 HA2 -0.25 -0.03 0.40 -0.51 4.01 3.62 1oedA1 GLY 230 HA3 -0.54 0.10 0.33 -0.51 4.01 3.38 1oedA1 LEU 231 H -0.52 0.70 -0.41 -0.55 8.37 7.59 1oedA1 LEU 231 HA -0.31 -0.03 0.43 -0.75 4.35 3.68 1oedA1 LEU 231 HB2 -0.55 0.74 0.37 -0.04 1.64 2.16 1oedA1 LEU 231 HB3 -0.30 -0.08 -0.06 -0.04 1.64 1.16 1oedA1 LEU 231 HG -2.46 -0.05 -0.05 -0.04 1.64 -0.96 1oedA1 LEU 231 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.69 1oedA1 LEU 231 HD23 -1.09 -0.04 -0.07 -0.04 0.89 -0.35 1oedA1 VAL 232 H -0.34 0.21 -0.44 -0.55 8.24 7.11 1oedA1 VAL 232 HA -0.06 -0.01 0.51 -0.75 4.13 3.82 1oedA1 VAL 232 HB -0.25 0.60 0.38 -0.04 2.12 2.81 1oedA1 VAL 232 HG13 -0.74 0.07 0.04 -0.04 0.97 0.30 1oedA1 VAL 232 HG23 0.00 -0.04 -0.02 -0.04 0.95 0.84 1oedA1 PHE 233 H -0.49 2.00 0.25 -0.55 8.34 9.54 1oedA1 PHE 233 HA 0.00 0.02 0.57 -0.75 4.62 4.47 1oedA1 PHE 233 HB2 0.06 0.04 0.15 -0.04 3.15 3.36 1oedA1 PHE 233 HB3 0.09 -0.10 0.02 -0.04 3.06 3.03 1oedA1 PHE 233 HD2 -0.10 0.00 -0.13 -0.04 7.28 7.01 1oedA1 PHE 233 HE2 -0.04 -0.02 -0.10 -0.04 7.38 7.19 1oedA1 PHE 233 HZ 0.02 -0.02 -0.09 -0.04 7.32 7.19 1oedA1 TYR 234 H 0.22 1.07 0.01 -0.55 8.29 9.04 1oedA1 TYR 234 HA -0.00 -0.10 0.44 -0.75 4.56 4.15 1oedA1 TYR 234 HB2 -0.17 0.05 0.19 -0.04 3.06 3.09 1oedA1 TYR 234 HB3 -0.10 -0.11 0.03 -0.04 2.98 2.76 1oedA1 TYR 234 HD2 -0.03 -0.09 -0.06 -0.04 7.15 6.94 1oedA1 TYR 234 HE2 -0.09 -0.03 0.00 -0.04 6.85 6.69 1oedA1 LEU 235 H 0.06 0.26 -0.70 -0.55 8.37 7.45 1oedA1 LEU 235 HA 0.02 -0.09 0.60 -0.75 4.35 4.13 1oedA1 LEU 235 HB2 -0.01 0.12 0.48 -0.04 1.64 2.19 1oedA1 LEU 235 HB3 -0.00 -0.15 0.00 -0.04 1.64 1.45 1oedA1 LEU 235 HG -0.06 -0.14 0.05 -0.04 1.64 1.45 1oedA1 LEU 235 HD13 -0.09 -0.12 -0.36 -0.04 0.93 0.32 1oedA1 LEU 235 HD23 -0.01 -0.05 0.00 -0.04 0.89 0.79 1oedA1 PRO 236 HA 0.10 0.16 0.56 -0.51 4.44 4.75 1oedA1 PRO 236 HB2 0.09 -0.10 -0.09 -0.04 2.28 2.15 1oedA1 PRO 236 HB3 0.26 -0.01 0.10 -0.04 2.02 2.34 1oedA1 PRO 236 HG2 0.14 0.09 0.37 -0.04 2.03 2.59 1oedA1 PRO 236 HG3 0.25 -0.05 0.34 -0.04 2.03 2.53 1oedA1 PRO 236 HD2 0.15 -0.25 -1.35 -0.04 3.68 2.20 1oedA1 PRO 236 HD3 0.19 0.37 -1.00 -0.04 3.65 3.18 1oedA1 THR 237 H 0.05 0.39 -0.07 -0.55 8.28 8.11 1oedA1 THR 237 HA -0.01 0.03 0.28 -0.75 4.39 3.94 1oedA1 THR 237 HB -0.04 -0.07 0.05 -0.04 4.32 4.23 1oedA1 THR 237 HG23 -0.09 0.04 -0.01 -0.04 1.22 1.12 1oedA1 ASP 238 H -0.00 0.31 -0.31 -0.55 8.40 7.86 1oedA1 ASP 238 HA -0.02 0.07 0.54 -0.75 4.63 4.47 1oedA1 ASP 238 HB2 -0.02 0.06 0.12 -0.04 2.71 2.83 1oedA1 ASP 238 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 1oedA1 SER 239 H 0.01 0.22 -0.70 -0.55 8.46 7.44 1oedA1 SER 239 HA 0.00 -0.02 0.57 -0.75 4.49 4.29 1oedA1 SER 239 HB2 0.00 0.08 -0.16 -0.04 3.95 3.83 1oedA1 SER 239 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 1oedA1 GLY 240 H 0.01 0.13 0.11 -0.55 8.43 8.13 1oedA1 GLY 240 HA2 0.04 0.12 0.59 -0.51 4.01 4.25 1oedA1 GLY 240 HA3 0.02 0.06 0.35 -0.51 4.01 3.94 1oedA1 GLU 241 H -0.00 0.09 -0.05 -0.55 8.60 8.10 1oedA1 GLU 241 HA -0.01 0.08 0.34 -0.75 4.29 3.94 1oedA1 GLU 241 HB2 -0.01 0.02 0.12 -0.04 2.09 2.19 1oedA1 GLU 241 HB3 -0.01 0.04 0.00 -0.04 1.99 1.98 1oedA1 GLU 241 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 1oedA1 GLU 241 HG3 -0.01 0.01 0.11 -0.04 2.34 2.41 1oedA1 LYS 242 H -0.02 0.35 -0.71 -0.55 8.42 7.49 1oedA1 LYS 242 HA -0.03 0.08 0.67 -0.75 4.32 4.29 1oedA1 LYS 242 HB2 -0.03 -0.08 0.10 -0.04 1.87 1.82 1oedA1 LYS 242 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.68 1oedA1 LYS 242 HG2 -0.01 0.28 -0.00 -0.04 1.46 1.68 1oedA1 LYS 242 HG3 -0.04 0.00 -0.11 -0.04 1.46 1.27 1oedA1 LYS 242 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1oedA1 LYS 242 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.51 1oedA1 LYS 242 HE2 -0.00 -0.11 0.05 -0.04 2.99 2.89 1oedA1 LYS 242 HE3 -0.00 0.27 0.15 -0.04 2.99 3.37 1oedA1 MET 243 H -0.05 0.39 -0.31 -0.55 8.47 7.95 1oedA1 MET 243 HA -0.17 0.13 0.34 -0.75 4.52 4.06 1oedA1 MET 243 HB2 -0.07 -0.06 0.14 -0.04 2.15 2.12 1oedA1 MET 243 HB3 -0.12 -0.01 -0.01 -0.04 2.03 1.85 1oedA1 MET 243 HG2 0.02 -0.05 0.10 -0.04 2.63 2.65 1oedA1 MET 243 HG3 -0.01 0.35 0.26 -0.04 2.56 3.12 1oedA1 MET 243 HE3 0.03 -0.06 -0.02 -0.04 2.10 2.01 1oedA1 THR 244 H -0.07 0.23 -0.00 -0.55 8.28 7.89 1oedA1 THR 244 HA -0.07 0.11 0.52 -0.75 4.39 4.20 1oedA1 THR 244 HB -0.05 0.08 0.12 -0.04 4.32 4.42 1oedA1 THR 244 HG23 -0.04 0.02 0.06 -0.04 1.22 1.22 1oedA1 LEU 245 H -0.05 0.11 -0.26 -0.55 8.37 7.62 1oedA1 LEU 245 HA -0.03 0.01 0.40 -0.75 4.35 3.97 1oedA1 LEU 245 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.64 1oedA1 LEU 245 HB3 -0.04 -0.10 0.09 -0.04 1.64 1.55 1oedA1 LEU 245 HG -0.02 -0.05 -0.02 -0.04 1.64 1.50 1oedA1 LEU 245 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.84 1oedA1 LEU 245 HD23 -0.05 0.14 -0.48 -0.04 0.89 0.46 1oedA1 SER 246 H -0.09 0.02 -0.92 -0.55 8.46 6.93 1oedA1 SER 246 HA -0.10 -0.02 0.49 -0.75 4.49 4.11 1oedA1 SER 246 HB2 -0.19 0.05 0.07 -0.04 3.95 3.84 1oedA1 SER 246 HB3 -0.23 0.62 0.55 -0.04 3.93 4.84 1oedA1 ILE 247 H -0.09 0.41 0.30 -0.55 8.25 8.33 1oedA1 ILE 247 HA -0.02 -0.04 0.33 -0.75 4.18 3.69 1oedA1 ILE 247 HB -0.04 -0.09 0.34 -0.04 1.89 2.06 1oedA1 ILE 247 HG12 0.09 0.01 0.06 -0.04 1.49 1.61 1oedA1 ILE 247 HG13 0.04 -0.01 0.04 -0.04 1.21 1.24 1oedA1 ILE 247 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 1oedA1 ILE 247 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 1oedA1 SER 248 H -0.05 0.57 -0.31 -0.55 8.46 8.13 1oedA1 SER 248 HA -0.04 -0.05 0.34 -0.75 4.49 3.99 1oedA1 SER 248 HB2 -0.03 -0.09 0.08 -0.04 3.95 3.87 1oedA1 SER 248 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.94 1oedA1 VAL 249 H -0.06 0.52 -0.26 -0.55 8.24 7.89 1oedA1 VAL 249 HA -0.09 -0.01 0.56 -0.75 4.13 3.83 1oedA1 VAL 249 HB -0.07 0.18 0.16 -0.04 2.12 2.35 1oedA1 VAL 249 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 1oedA1 VAL 249 HG23 -0.04 0.05 0.07 -0.04 0.95 0.99 1oedA1 LEU 250 H -0.05 0.54 -0.07 -0.55 8.37 8.24 1oedA1 LEU 250 HA -0.03 -0.00 0.45 -0.75 4.35 4.02 1oedA1 LEU 250 HB2 -0.01 0.18 0.17 -0.04 1.64 1.94 1oedA1 LEU 250 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 1oedA1 LEU 250 HG -0.02 0.15 -0.07 -0.04 1.64 1.66 1oedA1 LEU 250 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 1oedA1 LEU 250 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 1oedA1 LEU 251 H -0.06 0.48 -0.11 -0.55 8.37 8.13 1oedA1 LEU 251 HA -0.06 0.04 0.43 -0.75 4.35 4.00 1oedA1 LEU 251 HB2 -0.07 0.06 0.11 -0.04 1.64 1.69 1oedA1 LEU 251 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.49 1oedA1 LEU 251 HG -0.04 0.27 0.04 -0.04 1.64 1.87 1oedA1 LEU 251 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1oedA1 LEU 251 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1oedA1 SER 252 H -0.16 0.65 0.06 -0.55 8.46 8.47 1oedA1 SER 252 HA -0.47 -0.01 0.63 -0.75 4.49 3.90 1oedA1 SER 252 HB2 -0.60 -0.07 -0.01 -0.04 3.95 3.24 1oedA1 SER 252 HB3 -0.21 0.04 0.16 -0.04 3.93 3.87 1oedA1 LEU 253 H -0.23 1.42 0.02 -0.55 8.37 9.04 1oedA1 LEU 253 HA -0.29 -0.01 0.53 -0.75 4.35 3.82 1oedA1 LEU 253 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 1oedA1 LEU 253 HB3 -0.08 0.05 0.11 -0.04 1.64 1.68 1oedA1 LEU 253 HG -0.25 -0.02 -0.05 -0.04 1.64 1.27 1oedA1 LEU 253 HD13 -0.10 -0.03 0.15 -0.04 0.93 0.90 1oedA1 LEU 253 HD23 0.51 -0.01 -0.03 -0.04 0.89 1.33 1oedA1 THR 254 H -0.20 0.23 -0.76 -0.55 8.28 7.00 1oedA1 THR 254 HA -0.12 0.01 0.39 -0.75 4.39 3.92 1oedA1 THR 254 HB -0.08 0.12 0.22 -0.04 4.32 4.54 1oedA1 THR 254 HG23 -0.04 -0.04 -0.07 -0.04 1.22 1.03 1oedA1 VAL 255 H -0.16 0.52 0.08 -0.55 8.24 8.13 1oedA1 VAL 255 HA 0.01 0.10 0.85 -0.75 4.13 4.34 1oedA1 VAL 255 HB 0.10 0.02 0.14 -0.04 2.12 2.34 1oedA1 VAL 255 HG13 0.07 -0.02 0.02 -0.04 0.97 1.00 1oedA1 VAL 255 HG23 -0.05 0.21 0.12 -0.04 0.95 1.19 1oedA1 PHE 256 H -0.01 0.49 -0.09 -0.55 8.34 8.17 1oedA1 PHE 256 HA -0.04 0.01 0.30 -0.75 4.62 4.14 1oedA1 PHE 256 HB2 -0.08 0.13 0.10 -0.04 3.15 3.26 1oedA1 PHE 256 HB3 -0.05 -0.04 0.02 -0.04 3.06 2.95 1oedA1 PHE 256 HD2 -0.01 -0.10 -0.02 -0.04 7.28 7.10 1oedA1 PHE 256 HE2 -0.00 -0.03 -0.00 -0.04 7.38 7.30 1oedA1 PHE 256 HZ -0.00 -0.03 0.00 -0.04 7.32 7.25 1oedA1 LEU 257 H -0.02 0.34 -0.27 -0.55 8.37 7.87 1oedA1 LEU 257 HA -0.06 0.04 0.48 -0.75 4.35 4.05 1oedA1 LEU 257 HB2 -0.14 0.06 0.12 -0.04 1.64 1.64 1oedA1 LEU 257 HB3 -0.16 -0.04 0.04 -0.04 1.64 1.43 1oedA1 LEU 257 HG -0.33 0.50 0.22 -0.04 1.64 1.98 1oedA1 LEU 257 HD13 -0.73 -0.03 0.01 -0.04 0.93 0.14 1oedA1 LEU 257 HD23 -0.38 -0.03 -0.01 -0.04 0.89 0.43 1oedA1 LEU 258 H -0.02 0.39 -0.27 -0.55 8.37 7.93 1oedA1 LEU 258 HA -0.02 0.01 0.39 -0.75 4.35 3.98 1oedA1 LEU 258 HB2 0.01 0.11 0.20 -0.04 1.64 1.91 1oedA1 LEU 258 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 1oedA1 LEU 258 HG -0.03 0.30 0.22 -0.04 1.64 2.09 1oedA1 LEU 258 HD13 -0.01 -0.04 0.02 -0.04 0.93 0.86 1oedA1 LEU 258 HD23 -0.02 -0.04 0.03 -0.04 0.89 0.82 1oedA1 VAL 259 H 0.03 0.46 -0.36 -0.55 8.24 7.83 1oedA1 VAL 259 HA 0.02 0.10 0.73 -0.75 4.13 4.22 1oedA1 VAL 259 HB 0.03 0.12 0.08 -0.04 2.12 2.31 1oedA1 VAL 259 HG13 0.01 -0.03 -0.02 -0.04 0.97 0.89 1oedA1 VAL 259 HG23 0.04 0.06 -0.00 -0.04 0.95 1.00 1oedA1 ILE 260 H 0.01 0.39 -0.16 -0.55 8.25 7.94 1oedA1 ILE 260 HA 0.04 -0.00 0.54 -0.75 4.18 4.00 1oedA1 ILE 260 HB -0.02 0.16 0.23 -0.04 1.89 2.22 1oedA1 ILE 260 HG12 -0.02 -0.09 0.06 -0.04 1.49 1.40 1oedA1 ILE 260 HG13 -0.00 0.39 0.22 -0.04 1.21 1.77 1oedA1 ILE 260 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.86 1oedA1 ILE 260 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 1oedA1 VAL 261 H 0.00 0.50 -0.17 -0.55 8.24 8.02 1oedA1 VAL 261 HA 0.01 0.02 0.34 -0.75 4.13 3.75 1oedA1 VAL 261 HB -0.00 0.17 0.03 -0.04 2.12 2.27 1oedA1 VAL 261 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.87 1oedA1 VAL 261 HG23 -0.02 0.06 0.00 -0.04 0.95 0.95 1oedA1 GLU 262 H 0.02 0.11 -0.86 -0.55 8.60 7.32 1oedA1 GLU 262 HA 0.00 0.04 0.53 -0.75 4.29 4.11 1oedA1 GLU 262 HB2 0.01 0.27 0.30 -0.04 2.09 2.64 1oedA1 GLU 262 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 1oedA1 GLU 262 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1oedA1 GLU 262 HG3 0.01 0.39 0.27 -0.04 2.34 2.96 1oedA1 LEU 263 H 0.03 0.59 0.16 -0.55 8.37 8.61 1oedA1 LEU 263 HA 0.03 -0.02 0.40 -0.75 4.35 4.01 1oedA1 LEU 263 HB2 0.14 0.06 0.16 -0.04 1.64 1.95 1oedA1 LEU 263 HB3 0.15 -0.05 0.03 -0.04 1.64 1.73 1oedA1 LEU 263 HG 0.04 0.23 0.14 -0.04 1.64 2.00 1oedA1 LEU 263 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 1oedA1 LEU 263 HD23 0.03 -0.02 0.04 -0.04 0.89 0.90 1oedA1 ILE 264 H 0.08 0.57 -0.36 -0.55 8.25 7.99 1oedA1 ILE 264 HA -0.19 -0.05 0.38 -0.75 4.18 3.56 1oedA1 ILE 264 HB -0.03 -0.11 0.04 -0.04 1.89 1.75 1oedA1 ILE 264 HG12 0.04 -0.15 -0.03 -0.04 1.49 1.31 1oedA1 ILE 264 HG13 0.04 0.07 0.07 -0.04 1.21 1.34 1oedA1 ILE 264 HG23 0.46 0.08 0.03 -0.04 0.93 1.46 1oedA1 ILE 264 HD13 -0.02 0.04 -0.26 -0.04 0.88 0.60 1oedA1 PRO 265 HA -0.04 -0.03 0.47 -0.51 4.44 4.32 1oedA1 PRO 265 HB2 -0.02 -0.07 0.05 -0.04 2.28 2.20 1oedA1 PRO 265 HB3 -0.02 -0.07 0.15 -0.04 2.02 2.04 1oedA1 PRO 265 HG2 -0.00 -0.22 0.49 -0.04 2.03 2.26 1oedA1 PRO 265 HG3 -0.00 0.19 0.53 -0.04 2.03 2.70 1oedA1 PRO 265 HD2 0.01 0.06 -2.18 -0.04 3.68 1.52 1oedA1 PRO 265 HD3 0.01 0.06 -0.83 -0.04 3.65 2.84 1oedA1 SER 266 H -0.03 0.56 -0.08 -0.55 8.46 8.37 1oedA1 SER 266 HA -0.03 0.03 0.36 -0.75 4.49 4.09 1oedA1 SER 266 HB2 -0.02 -0.04 0.01 -0.04 3.95 3.86 1oedA1 SER 266 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.92 1oedA1 THR 267 H -0.09 0.36 -0.30 -0.55 8.28 7.70 1oedA1 THR 267 HA -0.09 0.02 0.42 -0.75 4.39 3.98 1oedA1 THR 267 HB -0.21 0.16 0.15 -0.04 4.32 4.39 1oedA1 THR 267 HG23 -0.40 0.17 0.06 -0.04 1.22 1.01 1oedA1 SER 268 H -0.13 0.64 -0.01 -0.55 8.46 8.42 1oedA1 SER 268 HA -0.11 0.09 0.40 -0.75 4.49 4.12 1oedA1 SER 268 HB2 -0.08 -0.10 0.01 -0.04 3.95 3.74 1oedA1 SER 268 HB3 -0.10 -0.04 0.12 -0.04 3.93 3.87 1oedA1 SER 269 H -0.06 0.57 -0.12 -0.55 8.46 8.30 1oedA1 SER 269 HA -0.04 -0.03 0.32 -0.75 4.49 3.99 1oedA1 SER 269 HB2 -0.04 0.27 0.13 -0.04 3.95 4.27 1oedA1 SER 269 HB3 -0.03 -0.03 -0.09 -0.04 3.93 3.74 1oedA1 ALA 270 H -0.06 0.23 -0.58 -0.55 8.40 7.45 1oedA1 ALA 270 HA -0.03 -0.04 0.51 -0.75 4.34 4.03 1oedA1 ALA 270 HB3 -0.04 -0.01 0.15 -0.04 1.41 1.47 1oedA1 VAL 271 H -0.07 0.95 0.11 -0.55 8.24 8.69 1oedA1 VAL 271 HA -0.04 0.08 0.80 -0.75 4.13 4.21 1oedA1 VAL 271 HB -0.06 0.00 0.07 -0.04 2.12 2.10 1oedA1 VAL 271 HG13 -0.05 -0.04 -0.02 -0.04 0.97 0.82 1oedA1 VAL 271 HG23 -0.10 0.11 0.05 -0.04 0.95 0.98 1oedA1 PRO 272 HA -0.06 0.18 0.57 -0.51 4.44 4.63 1oedA1 PRO 272 HB2 -0.05 -0.06 -0.11 -0.04 2.28 2.02 1oedA1 PRO 272 HB3 -0.04 0.00 0.09 -0.04 2.02 2.03 1oedA1 PRO 272 HG2 -0.04 -0.05 0.07 -0.04 2.03 1.97 1oedA1 PRO 272 HG3 -0.03 0.04 0.06 -0.04 2.03 2.05 1oedA1 PRO 272 HD2 -0.04 0.00 0.24 -0.04 3.68 3.84 1oedA1 PRO 272 HD3 -0.04 0.33 0.09 -0.04 3.65 3.99 1oedA1 LEU 273 H -0.07 0.28 0.23 -0.55 8.37 8.27 1oedA1 LEU 273 HA -0.08 0.09 0.48 -0.75 4.35 4.09 1oedA1 LEU 273 HB2 -0.06 0.21 -0.26 -0.04 1.64 1.48 1oedA1 LEU 273 HB3 -0.08 0.00 -0.11 -0.04 1.64 1.42 1oedA1 LEU 273 HG -0.15 -0.56 0.23 -0.04 1.64 1.12 1oedA1 LEU 273 HD13 -0.03 0.02 0.09 -0.04 0.93 0.98 1oedA1 LEU 273 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 1oedA1 ILE 274 H -0.22 0.17 0.15 -0.55 8.25 7.80 1oedA1 ILE 274 HA -0.17 0.13 0.62 -0.75 4.18 4.00 1oedA1 ILE 274 HB -0.69 0.01 0.16 -0.04 1.89 1.32 1oedA1 ILE 274 HG12 -0.16 0.05 0.02 -0.04 1.49 1.36 1oedA1 ILE 274 HG13 -0.19 0.00 0.03 -0.04 1.21 1.02 1oedA1 ILE 274 HG23 -0.29 -0.07 -0.01 -0.04 0.93 0.52 1oedA1 ILE 274 HD13 -0.19 0.02 0.03 -0.04 0.88 0.71 1oedA1 GLY 275 H -0.14 0.21 0.23 -0.55 8.43 8.18 1oedA1 GLY 275 HA2 -0.11 0.14 0.31 -0.51 4.01 3.84 1oedA1 GLY 275 HA3 -0.10 0.11 0.34 -0.51 4.01 3.85 1oedA1 LYS 276 H -0.18 0.12 -0.10 -0.55 8.42 7.71 1oedA1 LYS 276 HA -0.09 0.07 0.36 -0.75 4.32 3.91 1oedA1 LYS 276 HB2 0.15 0.05 0.06 -0.04 1.87 2.09 1oedA1 LYS 276 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 1oedA1 LYS 276 HG2 -0.38 -0.10 -0.01 -0.04 1.46 0.92 1oedA1 LYS 276 HG3 0.39 0.08 -0.17 -0.04 1.46 1.71 1oedA1 LYS 276 HD2 0.40 0.06 -0.01 -0.04 1.69 2.10 1oedA1 LYS 276 HD3 0.24 0.03 -0.01 -0.04 1.68 1.90 1oedA1 LYS 276 HE2 0.05 0.05 0.01 -0.04 2.99 3.06 1oedA1 LYS 276 HE3 -0.04 -0.06 0.03 -0.04 2.99 2.89 1oedA1 TYR 277 H -0.28 0.26 -0.25 -0.55 8.29 7.48 1oedA1 TYR 277 HA -1.14 0.08 0.47 -0.75 4.56 3.22 1oedA1 TYR 277 HB2 -0.15 0.13 0.04 -0.04 3.06 3.05 1oedA1 TYR 277 HB3 -0.11 0.01 0.10 -0.04 2.98 2.94 1oedA1 TYR 277 HD2 -0.08 -0.06 -0.13 -0.04 7.15 6.84 1oedA1 TYR 277 HE2 0.06 0.03 0.01 -0.04 6.85 6.90 1oedA1 MET 278 H -0.23 0.37 -0.46 -0.55 8.47 7.60 1oedA1 MET 278 HA -0.07 0.08 0.51 -0.75 4.52 4.28 1oedA1 MET 278 HB2 -0.10 0.21 0.15 -0.04 2.15 2.37 1oedA1 MET 278 HB3 -0.06 -0.03 0.03 -0.04 2.03 1.93 1oedA1 MET 278 HG2 -0.10 0.06 -0.03 -0.04 2.63 2.52 1oedA1 MET 278 HG3 -0.08 0.02 -0.05 -0.04 2.56 2.41 1oedA1 MET 278 HE3 -0.05 0.00 -0.03 -0.04 2.10 1.98 1oedA1 LEU 279 H -0.26 0.34 -0.08 -0.55 8.37 7.82 1oedA1 LEU 279 HA 0.02 0.05 0.42 -0.75 4.35 4.09 1oedA1 LEU 279 HB2 0.07 0.14 0.14 -0.04 1.64 1.96 1oedA1 LEU 279 HB3 0.13 -0.03 0.05 -0.04 1.64 1.75 1oedA1 LEU 279 HG -0.07 0.12 0.07 -0.04 1.64 1.71 1oedA1 LEU 279 HD13 0.07 -0.00 0.02 -0.04 0.93 0.97 1oedA1 LEU 279 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1oedA1 PHE 280 H -0.33 0.29 -0.33 -0.55 8.34 7.42 1oedA1 PHE 280 HA 0.07 0.02 0.38 -0.75 4.62 4.33 1oedA1 PHE 280 HB2 0.07 0.12 0.03 -0.04 3.15 3.33 1oedA1 PHE 280 HB3 0.07 -0.02 0.05 -0.04 3.06 3.12 1oedA1 PHE 280 HD2 0.01 -0.07 -0.04 -0.04 7.28 7.14 1oedA1 PHE 280 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.25 1oedA1 PHE 280 HZ 0.09 -0.08 -0.09 -0.04 7.32 7.20 1oedA1 THR 281 H 0.10 0.29 -0.24 -0.55 8.28 7.87 1oedA1 THR 281 HA 0.05 0.02 0.39 -0.75 4.39 4.09 1oedA1 THR 281 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 1oedA1 THR 281 HG23 0.07 0.03 0.06 -0.04 1.22 1.34 1oedA1 MET 282 H 0.05 0.40 -0.29 -0.55 8.47 8.08 1oedA1 MET 282 HA 0.01 0.03 0.34 -0.75 4.52 4.16 1oedA1 MET 282 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 1oedA1 MET 282 HB3 0.02 0.11 0.14 -0.04 2.03 2.27 1oedA1 MET 282 HG2 0.09 0.24 0.29 -0.04 2.63 3.22 1oedA1 MET 282 HG3 0.06 -0.07 -0.15 -0.04 2.56 2.35 1oedA1 MET 282 HE3 0.06 -0.02 0.01 -0.04 2.10 2.11 1oedA1 ILE 283 H 0.14 0.72 -0.01 -0.55 8.25 8.55 1oedA1 ILE 283 HA 0.11 0.01 0.21 -0.75 4.18 3.75 1oedA1 ILE 283 HB 0.11 -0.04 0.02 -0.04 1.89 1.94 1oedA1 ILE 283 HG12 0.24 0.09 0.41 -0.04 1.49 2.19 1oedA1 ILE 283 HG13 0.23 -0.26 0.26 -0.04 1.21 1.40 1oedA1 ILE 283 HG23 0.12 0.07 0.04 -0.04 0.93 1.11 1oedA1 ILE 283 HD13 0.10 -0.02 0.01 -0.04 0.88 0.93 1oedA1 PHE 284 H 0.29 0.64 0.02 -0.55 8.34 8.74 1oedA1 PHE 284 HA 0.08 -0.03 0.37 -0.75 4.62 4.29 1oedA1 PHE 284 HB2 0.09 -0.04 0.09 -0.04 3.15 3.24 1oedA1 PHE 284 HB3 0.12 0.26 0.18 -0.04 3.06 3.57 1oedA1 PHE 284 HD2 0.13 -0.06 -0.70 -0.04 7.28 6.61 1oedA1 PHE 284 HE2 0.27 -0.03 -0.05 -0.04 7.38 7.53 1oedA1 PHE 284 HZ 0.24 -0.00 -0.01 -0.04 7.32 7.50 1oedA1 VAL 285 H 0.02 0.65 -0.21 -0.55 8.24 8.15 1oedA1 VAL 285 HA 0.00 -0.05 0.40 -0.75 4.13 3.74 1oedA1 VAL 285 HB -0.23 0.36 0.21 -0.04 2.12 2.42 1oedA1 VAL 285 HG13 -0.01 0.08 -0.03 -0.04 0.97 0.97 1oedA1 VAL 285 HG23 -0.17 -0.04 0.03 -0.04 0.95 0.74 1oedA1 ILE 286 H 0.13 0.67 -0.20 -0.55 8.25 8.30 1oedA1 ILE 286 HA 0.08 0.02 0.52 -0.75 4.18 4.05 1oedA1 ILE 286 HB 0.09 0.20 0.18 -0.04 1.89 2.32 1oedA1 ILE 286 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 1oedA1 ILE 286 HG13 0.04 0.11 0.06 -0.04 1.21 1.38 1oedA1 ILE 286 HG23 0.06 -0.04 -0.06 -0.04 0.93 0.85 1oedA1 ILE 286 HD13 0.04 -0.04 -0.12 -0.04 0.88 0.72 1oedA1 SER 287 H 0.22 0.51 -0.18 -0.55 8.46 8.46 1oedA1 SER 287 HA 0.11 0.05 0.63 -0.75 4.49 4.53 1oedA1 SER 287 HB2 0.09 -0.06 0.04 -0.04 3.95 3.98 1oedA1 SER 287 HB3 0.11 0.04 0.06 -0.04 3.93 4.10 1oedA1 SER 288 H 0.37 0.61 0.09 -0.55 8.46 8.98 1oedA1 SER 288 HA 0.29 0.03 0.58 -0.75 4.49 4.63 1oedA1 SER 288 HB2 1.11 -0.02 0.06 -0.04 3.95 5.06 1oedA1 SER 288 HB3 0.70 0.04 0.13 -0.04 3.93 4.76 1oedA1 ILE 289 H 0.23 0.37 -0.33 -0.55 8.25 7.97 1oedA1 ILE 289 HA 0.12 0.03 0.34 -0.75 4.18 3.92 1oedA1 ILE 289 HB 0.09 0.00 0.22 -0.04 1.89 2.16 1oedA1 ILE 289 HG12 0.05 0.38 0.22 -0.04 1.49 2.09 1oedA1 ILE 289 HG13 0.02 -0.06 0.02 -0.04 1.21 1.14 1oedA1 ILE 289 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.80 1oedA1 ILE 289 HD13 -0.02 -0.03 0.02 -0.04 0.88 0.80 1oedA1 ILE 290 H 0.12 0.26 -0.26 -0.55 8.25 7.81 1oedA1 ILE 290 HA 0.07 0.06 0.60 -0.75 4.18 4.16 1oedA1 ILE 290 HB 0.05 -0.07 0.06 -0.04 1.89 1.89 1oedA1 ILE 290 HG12 0.09 0.07 0.35 -0.04 1.49 1.96 1oedA1 ILE 290 HG13 0.10 0.24 0.31 -0.04 1.21 1.81 1oedA1 ILE 290 HG23 0.05 0.12 0.09 -0.04 0.93 1.15 1oedA1 ILE 290 HD13 0.05 -0.03 0.00 -0.04 0.88 0.86 1oedA1 ILE 291 H 0.14 0.80 -0.15 -0.55 8.25 8.49 1oedA1 ILE 291 HA 0.07 0.00 0.51 -0.75 4.18 4.00 1oedA1 ILE 291 HB 0.25 0.12 0.25 -0.04 1.89 2.47 1oedA1 ILE 291 HG12 0.01 -0.07 0.06 -0.04 1.49 1.45 1oedA1 ILE 291 HG13 0.09 0.23 0.17 -0.04 1.21 1.65 1oedA1 ILE 291 HG23 0.08 -0.03 -0.05 -0.04 0.93 0.89 1oedA1 ILE 291 HD13 0.06 -0.05 -0.05 -0.04 0.88 0.81 1oedA1 THR 292 H 0.22 0.78 -0.13 -0.55 8.28 8.60 1oedA1 THR 292 HA 0.27 0.01 0.36 -0.75 4.39 4.27 1oedA1 THR 292 HB 0.13 -0.04 -0.01 -0.04 4.32 4.35 1oedA1 THR 292 HG23 0.22 0.22 0.03 -0.04 1.22 1.65 1oedA1 VAL 293 H 0.10 0.51 -0.21 -0.55 8.24 8.09 1oedA1 VAL 293 HA 0.04 0.02 0.35 -0.75 4.13 3.78 1oedA1 VAL 293 HB 0.04 0.13 0.21 -0.04 2.12 2.47 1oedA1 VAL 293 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1oedA1 VAL 293 HG23 0.04 0.12 0.12 -0.04 0.95 1.18 1oedA1 VAL 294 H 0.06 0.66 -0.16 -0.55 8.24 8.25 1oedA1 VAL 294 HA 0.02 0.03 0.59 -0.75 4.13 4.02 1oedA1 VAL 294 HB 0.03 0.09 0.23 -0.04 2.12 2.43 1oedA1 VAL 294 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 1oedA1 VAL 294 HG23 0.02 0.03 0.06 -0.04 0.95 1.02 1oedA1 VAL 295 H 0.11 1.82 0.21 -0.55 8.24 9.84 1oedA1 VAL 295 HA -0.01 -0.05 0.50 -0.75 4.13 3.83 1oedA1 VAL 295 HB 0.38 -0.07 0.05 -0.04 2.12 2.44 1oedA1 VAL 295 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 1oedA1 VAL 295 HG23 0.41 0.03 0.20 -0.04 0.95 1.54 1oedA1 ILE 296 H 0.15 0.50 -0.54 -0.55 8.25 7.80 1oedA1 ILE 296 HA 0.45 0.09 0.80 -0.75 4.18 4.77 1oedA1 ILE 296 HB 0.18 -0.09 0.02 -0.04 1.89 1.96 1oedA1 ILE 296 HG12 0.05 -0.12 0.50 -0.04 1.49 1.87 1oedA1 ILE 296 HG13 -0.08 -0.01 -0.04 -0.04 1.21 1.04 1oedA1 ILE 296 HG23 0.18 0.32 -0.06 -0.04 0.93 1.32 1oedA1 ILE 296 HD13 -0.04 -0.05 -0.03 -0.04 0.88 0.72 1oedA1 ASN 297 H 0.05 0.55 0.04 -0.55 8.53 8.62 1oedA1 ASN 297 HA -0.01 0.04 0.56 -0.75 4.76 4.60 1oedA1 ASN 297 HB2 -0.02 0.17 0.26 -0.04 2.88 3.26 1oedA1 ASN 297 HB3 0.02 0.04 0.22 -0.04 2.79 3.02 1oedA1 ASN 297 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 1oedA1 ASN 297 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1oedA1 THR 298 H 0.06 1.34 0.07 -0.55 8.28 9.20 1oedA1 THR 298 HA 0.03 -0.02 0.38 -0.75 4.39 4.03 1oedA1 THR 298 HB -0.01 -0.16 0.35 -0.04 4.32 4.46 1oedA1 THR 298 HG23 -0.09 -0.01 -0.15 -0.04 1.22 0.93 1oedA1 HIS 299 H 0.14 0.36 -0.69 -0.55 8.41 7.67 1oedA1 HIS 299 HA 0.08 -0.02 0.40 -0.75 4.63 4.33 1oedA1 HIS 299 HB2 0.19 -0.15 0.44 -0.04 3.26 3.70 1oedA1 HIS 299 HB3 0.10 -0.06 0.01 -0.04 3.20 3.20 1oedA1 HIS 299 HD2 0.06 -0.08 0.08 -0.04 6.97 6.99 1oedA1 HIS 299 HE1 0.03 -0.16 -0.23 -0.04 7.75 7.35 1oedA1 HIS 300 H 0.40 1.16 -0.28 -0.55 8.41 9.14 1oedA1 HIS 300 HA 0.06 -0.07 0.36 -0.75 4.63 4.22 1oedA1 HIS 300 HB2 0.06 -0.05 0.37 -0.04 3.26 3.59 1oedA1 HIS 300 HB3 0.04 -0.09 0.02 -0.04 3.20 3.13 1oedA1 HIS 300 HD2 0.03 -0.03 0.00 -0.04 6.97 6.92 1oedA1 HIS 300 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.63 1oedA1 ARG 301 H 0.15 1.35 0.04 -0.55 8.46 9.44 1oedA1 ARG 301 HA 0.06 -0.02 0.56 -0.75 4.34 4.19 1oedA1 ARG 301 HB2 0.05 -0.11 0.07 -0.04 1.90 1.87 1oedA1 ARG 301 HB3 0.07 0.20 0.12 -0.04 1.80 2.15 1oedA1 ARG 301 HG2 0.03 -0.11 -0.04 -0.04 1.67 1.51 1oedA1 ARG 301 HG3 0.04 0.07 0.07 -0.04 1.67 1.82 1oedA1 ARG 301 HD2 0.03 0.00 -0.16 -0.04 3.22 3.05 1oedA1 ARG 301 HD3 0.03 -0.10 -0.10 -0.04 3.22 3.00 1oedA1 SER 302 H 0.07 1.77 0.16 -0.55 8.46 9.92 1oedA1 SER 302 HA 0.03 -0.15 0.24 -0.75 4.49 3.86 1oedA1 SER 302 HB2 0.04 0.41 -0.19 -0.04 3.95 4.17 1oedA1 SER 302 HB3 0.09 -0.01 0.11 -0.04 3.93 4.07 1oedA1 ALA 403 HA -0.07 0.03 0.22 -0.75 4.34 3.78 1oedA1 ALA 403 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1oedA1 MET 404 H -0.13 0.08 0.18 -0.55 8.47 8.05 1oedA1 MET 404 HA -0.33 0.22 0.94 -0.75 4.52 4.60 1oedA1 MET 404 HB2 -0.16 -0.02 0.15 -0.04 2.15 2.08 1oedA1 MET 404 HB3 -0.37 0.01 0.05 -0.04 2.03 1.68 1oedA1 MET 404 HG2 -0.10 0.06 -0.02 -0.04 2.63 2.52 1oedA1 MET 404 HG3 -0.08 -0.01 -0.13 -0.04 2.56 2.30 1oedA1 MET 404 HE3 -0.01 0.00 0.01 -0.04 2.10 2.07 1oedA1 VAL 405 H -0.16 0.13 0.17 -0.55 8.24 7.83 1oedA1 VAL 405 HA 0.01 0.10 0.31 -0.75 4.13 3.80 1oedA1 VAL 405 HB -0.03 0.04 0.13 -0.04 2.12 2.22 1oedA1 VAL 405 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 1oedA1 VAL 405 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1oedA1 ILE 406 H -0.08 0.19 -0.08 -0.55 8.25 7.73 1oedA1 ILE 406 HA -0.03 0.10 0.44 -0.75 4.18 3.93 1oedA1 ILE 406 HB -0.06 0.02 0.03 -0.04 1.89 1.84 1oedA1 ILE 406 HG12 -0.02 -0.04 0.11 -0.04 1.49 1.50 1oedA1 ILE 406 HG13 0.00 0.07 -0.09 -0.04 1.21 1.14 1oedA1 ILE 406 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 1oedA1 ILE 406 HD13 0.01 0.03 -0.01 -0.04 0.88 0.87 1oedA1 ASP 407 H -0.12 0.18 -0.37 -0.55 8.40 7.54 1oedA1 ASP 407 HA -0.05 0.05 0.44 -0.75 4.63 4.31 1oedA1 ASP 407 HB2 -0.09 0.08 0.06 -0.04 2.71 2.71 1oedA1 ASP 407 HB3 -0.15 0.13 0.06 -0.04 2.70 2.70 1oedA1 HIS 408 H -0.16 0.63 -0.24 -0.55 8.41 8.10 1oedA1 HIS 408 HA -0.02 0.02 0.50 -0.75 4.63 4.37 1oedA1 HIS 408 HB2 -0.03 0.15 0.39 -0.04 3.26 3.73 1oedA1 HIS 408 HB3 -0.03 -0.06 0.03 -0.04 3.20 3.10 1oedA1 HIS 408 HD2 -0.02 -0.09 -0.05 -0.04 6.97 6.77 1oedA1 HIS 408 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 1oedA1 ILE 409 H 0.04 1.02 0.20 -0.55 8.25 8.96 1oedA1 ILE 409 HA -0.06 0.03 0.40 -0.75 4.18 3.80 1oedA1 ILE 409 HB -0.15 -0.05 0.05 -0.04 1.89 1.71 1oedA1 ILE 409 HG12 -0.03 -0.14 0.34 -0.04 1.49 1.61 1oedA1 ILE 409 HG13 -0.08 0.09 -0.05 -0.04 1.21 1.13 1oedA1 ILE 409 HG23 -0.02 0.09 -0.01 -0.04 0.93 0.95 1oedA1 ILE 409 HD13 -0.07 0.01 -0.01 -0.04 0.88 0.77 1oedA1 LEU 410 H -0.01 1.44 0.07 -0.55 8.37 9.32 1oedA1 LEU 410 HA -0.04 -0.04 0.49 -0.75 4.35 4.02 1oedA1 LEU 410 HB2 0.01 -0.01 0.16 -0.04 1.64 1.75 1oedA1 LEU 410 HB3 0.21 -0.09 0.02 -0.04 1.64 1.73 1oedA1 LEU 410 HG -0.00 -0.08 -0.31 -0.04 1.64 1.20 1oedA1 LEU 410 HD13 0.21 0.08 -0.36 -0.04 0.93 0.82 1oedA1 LEU 410 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.91 1oedA1 LEU 411 H 0.05 0.99 -0.13 -0.55 8.37 8.74 1oedA1 LEU 411 HA 0.14 -0.04 0.49 -0.75 4.35 4.19 1oedA1 LEU 411 HB2 0.08 0.19 0.28 -0.04 1.64 2.15 1oedA1 LEU 411 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.52 1oedA1 LEU 411 HG 0.08 -0.05 -0.12 -0.04 1.64 1.51 1oedA1 LEU 411 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.91 1oedA1 LEU 411 HD23 0.10 -0.03 0.01 -0.04 0.89 0.92 1oedA1 CYS 412 H -0.01 0.49 -0.21 -0.55 8.50 8.22 1oedA1 CYS 412 HA -0.03 0.03 0.48 -0.75 4.58 4.30 1oedA1 CYS 412 HB2 -0.06 0.07 0.10 -0.04 2.97 3.04 1oedA1 CYS 412 HB3 -0.05 -0.07 0.07 -0.04 2.97 2.87 1oedA1 VAL 413 H -0.08 0.34 -0.38 -0.55 8.24 7.56 1oedA1 VAL 413 HA -0.13 0.08 0.74 -0.75 4.13 4.06 1oedA1 VAL 413 HB -0.32 0.07 0.30 -0.04 2.12 2.13 1oedA1 VAL 413 HG13 -0.26 -0.02 -0.13 -0.04 0.97 0.52 1oedA1 VAL 413 HG23 -0.87 0.03 0.05 -0.04 0.95 0.12 1oedA1 PHE 414 H 0.15 0.77 0.10 -0.55 8.34 8.80 1oedA1 PHE 414 HA -0.02 -0.02 0.38 -0.75 4.62 4.21 1oedA1 PHE 414 HB2 0.09 0.12 0.21 -0.04 3.15 3.53 1oedA1 PHE 414 HB3 0.03 0.06 0.21 -0.04 3.06 3.33 1oedA1 PHE 414 HD2 0.03 -0.03 0.06 -0.04 7.28 7.30 1oedA1 PHE 414 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1oedA1 PHE 414 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 1oedA1 MET 415 H 0.02 0.59 -0.20 -0.55 8.47 8.33 1oedA1 MET 415 HA -0.27 -0.00 0.34 -0.75 4.52 3.84 1oedA1 MET 415 HB2 -0.05 0.08 0.17 -0.04 2.15 2.31 1oedA1 MET 415 HB3 -0.08 -0.06 0.01 -0.04 2.03 1.85 1oedA1 MET 415 HG2 -0.15 -0.10 0.06 -0.04 2.63 2.40 1oedA1 MET 415 HG3 -0.05 0.22 0.19 -0.04 2.56 2.88 1oedA1 MET 415 HE3 -0.02 -0.05 -0.24 -0.04 2.10 1.76 1oedA1 LEU 416 H -0.04 0.31 -0.54 -0.55 8.37 7.56 1oedA1 LEU 416 HA -0.05 0.02 0.64 -0.75 4.35 4.21 1oedA1 LEU 416 HB2 -0.04 0.12 0.25 -0.04 1.64 1.93 1oedA1 LEU 416 HB3 -0.03 -0.12 0.10 -0.04 1.64 1.55 1oedA1 LEU 416 HG -0.05 0.54 0.28 -0.04 1.64 2.37 1oedA1 LEU 416 HD13 -0.04 -0.07 0.05 -0.04 0.93 0.83 1oedA1 LEU 416 HD23 -0.04 -0.05 0.02 -0.04 0.89 0.78 1oedA1 ILE 417 H -0.00 0.92 0.08 -0.55 8.25 8.69 1oedA1 ILE 417 HA -0.08 -0.01 0.47 -0.75 4.18 3.81 1oedA1 ILE 417 HB 0.07 0.07 0.07 -0.04 1.89 2.06 1oedA1 ILE 417 HG12 -0.04 -0.05 -0.01 -0.04 1.49 1.35 1oedA1 ILE 417 HG13 -0.00 0.16 0.05 -0.04 1.21 1.38 1oedA1 ILE 417 HG23 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1oedA1 ILE 417 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 1oedA1 CYS 418 H -0.05 0.91 -0.00 -0.55 8.50 8.81 1oedA1 CYS 418 HA -0.02 0.03 0.49 -0.75 4.58 4.33 1oedA1 CYS 418 HB2 -0.27 0.05 0.08 -0.04 2.97 2.78 1oedA1 CYS 418 HB3 -0.19 -0.05 0.02 -0.04 2.97 2.71 1oedA1 ILE 419 H -0.09 0.35 -0.40 -0.55 8.25 7.56 1oedA1 ILE 419 HA -0.05 0.08 0.53 -0.75 4.18 3.99 1oedA1 ILE 419 HB -0.06 0.08 0.30 -0.04 1.89 2.18 1oedA1 ILE 419 HG12 -0.06 -0.08 0.05 -0.04 1.49 1.37 1oedA1 ILE 419 HG13 -0.09 0.10 0.14 -0.04 1.21 1.31 1oedA1 ILE 419 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1oedA1 ILE 419 HD13 -0.06 -0.02 0.03 -0.04 0.88 0.79 1oedA1 ILE 420 H -0.05 0.84 0.18 -0.55 8.25 8.66 1oedA1 ILE 420 HA -0.05 -0.01 0.41 -0.75 4.18 3.78 1oedA1 ILE 420 HB -0.08 0.02 0.20 -0.04 1.89 1.99 1oedA1 ILE 420 HG12 -0.04 0.33 0.25 -0.04 1.49 2.00 1oedA1 ILE 420 HG13 -0.02 -0.05 0.02 -0.04 1.21 1.11 1oedA1 ILE 420 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1oedA1 ILE 420 HD13 -0.02 -0.03 0.05 -0.04 0.88 0.84 1oedA1 GLY 421 H -0.09 0.57 -0.32 -0.55 8.43 8.04 1oedA1 GLY 421 HA2 -0.10 -0.05 0.43 -0.51 4.01 3.78 1oedA1 GLY 421 HA3 -0.10 0.19 0.29 -0.51 4.01 3.89 1oedA1 THR 422 H -0.04 0.27 -0.56 -0.55 8.28 7.41 1oedA1 THR 422 HA 0.01 -0.04 0.64 -0.75 4.39 4.25 1oedA1 THR 422 HB -0.03 0.93 0.58 -0.04 4.32 5.76 1oedA1 THR 422 HG23 0.01 0.02 0.00 -0.04 1.22 1.20 1oedA1 VAL 423 H -0.03 1.45 0.17 -0.55 8.24 9.28 1oedA1 VAL 423 HA 0.03 -0.00 0.49 -0.75 4.13 3.89 1oedA1 VAL 423 HB -0.08 0.09 0.18 -0.04 2.12 2.27 1oedA1 VAL 423 HG13 -0.19 -0.02 -0.07 -0.04 0.97 0.64 1oedA1 VAL 423 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.85 1oedA1 SER 424 H -0.06 0.97 0.07 -0.55 8.46 8.89 1oedA1 SER 424 HA -0.22 -0.03 0.41 -0.75 4.49 3.90 1oedA1 SER 424 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 1oedA1 SER 424 HB3 0.07 -0.07 -0.00 -0.04 3.93 3.89 1oedA1 VAL 425 H 0.00 0.64 -0.27 -0.55 8.24 8.06 1oedA1 VAL 425 HA 0.04 0.02 0.62 -0.75 4.13 4.06 1oedA1 VAL 425 HB 0.04 0.16 0.26 -0.04 2.12 2.54 1oedA1 VAL 425 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.87 1oedA1 VAL 425 HG23 0.04 -0.00 0.08 -0.04 0.95 1.02 1oedA1 PHE 426 H 0.14 0.72 -0.09 -0.55 8.34 8.55 1oedA1 PHE 426 HA -0.03 -0.00 0.64 -0.75 4.62 4.47 1oedA1 PHE 426 HB2 -0.04 -0.00 0.16 -0.04 3.15 3.23 1oedA1 PHE 426 HB3 -0.06 0.18 0.31 -0.04 3.06 3.46 1oedA1 PHE 426 HD2 -0.04 0.01 -0.03 -0.04 7.28 7.17 1oedA1 PHE 426 HE2 -0.03 -0.04 -0.02 -0.04 7.38 7.25 1oedA1 PHE 426 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 1oedA1 ALA 427 H -0.22 0.66 -0.12 -0.55 8.40 8.17 1oedA1 ALA 427 HA -0.45 -0.02 0.35 -0.75 4.34 3.47 1oedA1 ALA 427 HB3 -0.58 0.06 0.11 -0.04 1.41 0.95 1oedA1 GLY 428 H -0.00 0.30 -0.47 -0.55 8.43 7.71 1oedA1 GLY 428 HA2 -0.06 0.07 0.66 -0.51 4.01 4.16 1oedA1 GLY 428 HA3 0.01 0.08 0.30 -0.51 4.01 3.90 1oedA1 ARG 429 H 0.10 0.64 -0.01 -0.55 8.46 8.64 1oedA1 ARG 429 HA 0.05 0.02 0.43 -0.75 4.34 4.09 1oedA1 ARG 429 HB2 0.19 -0.06 0.51 -0.04 1.90 2.50 1oedA1 ARG 429 HB3 0.03 -0.06 0.05 -0.04 1.80 1.78 1oedA1 ARG 429 HG2 0.07 0.37 -0.01 -0.04 1.67 2.06 1oedA1 ARG 429 HG3 0.03 -0.06 -0.05 -0.04 1.67 1.55 1oedA1 ARG 429 HD2 0.04 -0.03 0.03 -0.04 3.22 3.21 1oedA1 ARG 429 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 1oedA1 LEU 430 H 0.39 1.48 0.26 -0.55 8.37 9.96 1oedA1 LEU 430 HA 0.08 0.02 0.51 -0.75 4.35 4.21 1oedA1 LEU 430 HB2 0.41 -0.02 0.09 -0.04 1.64 2.07 1oedA1 LEU 430 HB3 0.83 0.14 0.08 -0.04 1.64 2.66 1oedA1 LEU 430 HG 0.19 0.02 -0.48 -0.04 1.64 1.34 1oedA1 LEU 430 HD13 0.13 -0.01 0.01 -0.04 0.93 1.02 1oedA1 LEU 430 HD23 0.30 -0.00 -0.05 -0.04 0.89 1.10 1oedA1 ILE 431 H 0.09 0.29 -0.54 -0.55 8.25 7.55 1oedA1 ILE 431 HA 0.08 0.01 0.57 -0.75 4.18 4.08 1oedA1 ILE 431 HB -0.09 0.19 0.30 -0.04 1.89 2.26 1oedA1 ILE 431 HG12 0.13 -0.10 0.08 -0.04 1.49 1.55 1oedA1 ILE 431 HG13 0.05 -0.06 0.10 -0.04 1.21 1.25 1oedA1 ILE 431 HG23 -0.21 -0.03 -0.02 -0.04 0.93 0.64 1oedA1 ILE 431 HD13 -0.11 -0.01 0.03 -0.04 0.88 0.75 1oedA1 GLU 432 H 0.05 0.09 -0.79 -0.55 8.60 7.40 1oedA1 GLU 432 HA 0.03 -0.01 0.56 -0.75 4.29 4.11 1oedA1 GLU 432 HB2 0.03 0.15 0.38 -0.04 2.09 2.61 1oedA1 GLU 432 HB3 0.03 0.00 0.11 -0.04 1.99 2.09 1oedA1 GLU 432 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 1oedA1 GLU 432 HG3 0.02 -0.06 0.06 -0.04 2.34 2.32 1oedA1 LEU 433 H 0.04 0.46 0.06 -0.55 8.37 8.38 1oedA1 LEU 433 HA 0.02 0.01 0.44 -0.75 4.35 4.06 1oedA1 LEU 433 HB2 0.00 -0.05 0.12 -0.04 1.64 1.67 1oedA1 LEU 433 HB3 0.04 0.06 0.32 -0.04 1.64 2.02 1oedA1 LEU 433 HG 0.02 -0.02 -0.44 -0.04 1.64 1.16 1oedA1 LEU 433 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1oedA1 LEU 433 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.86 1oedA1 SER 434 H 0.05 0.46 -0.20 -0.55 8.46 8.23 1oedA1 SER 434 HA 0.04 0.03 0.42 -0.75 4.49 4.23 1oedA1 SER 434 HB2 0.07 0.02 0.12 -0.04 3.95 4.11 1oedA1 SER 434 HB3 0.07 0.10 0.09 -0.04 3.93 4.15 1oedA1 GLN 435 H 0.05 0.31 -0.38 -0.55 8.47 7.90 1oedA1 GLN 435 HA 0.05 -0.01 0.38 -0.75 4.36 4.03 1oedA1 GLN 435 HB2 0.05 0.31 0.28 -0.04 2.15 2.76 1oedA1 GLN 435 HB3 0.04 0.06 0.15 -0.04 2.02 2.22 1oedA1 GLN 435 HG2 0.04 -0.01 0.04 -0.04 2.40 2.44 1oedA1 GLN 435 HG3 0.07 -0.05 0.05 -0.04 2.39 2.42 1oedA1 GLN 435 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 1oedA1 GLN 435 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.68 1oedA1 GLU 436 H 0.03 0.63 -0.22 -0.55 8.60 8.49 1oedA1 GLU 436 HA 0.02 -0.03 0.34 -0.75 4.29 3.87 1oedA1 GLU 436 HB2 0.02 0.13 0.16 -0.04 2.09 2.36 1oedA1 GLU 436 HB3 0.01 -0.09 0.06 -0.04 1.99 1.93 1oedA1 GLU 436 HG2 0.02 -0.10 0.04 -0.04 2.34 2.25 1oedA1 GLU 436 HG3 0.02 0.16 0.11 -0.04 2.34 2.60 1oedA1 GLY 437 H 0.02 0.29 -0.44 -0.55 8.43 7.76 1oedA1 GLY 437 HA2 0.01 0.04 0.22 -0.51 4.01 3.78 1oedA1 GLY 437 HA3 0.02 -0.02 0.16 -0.51 4.01 3.66