============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 4 0.840 -0.517 19.245 13.401 -99.200 -91.000 TYR 13 0.840 10.383 32.773 18.090 -99.200 -91.000 HIS 20 0.900 1.058 41.514 40.501 -99.200 -91.000 PHE 22 1.000 -5.182 42.790 35.677 -99.200 -91.000 HIS 33 0.900 -15.866 49.085 41.984 -99.200 -91.000 HIS 42 0.900 5.486 34.983 41.566 -99.200 -91.000 PHE 52 1.000 4.568 24.555 26.821 -99.200 -91.000 HIS 56 0.900 14.262 19.738 23.566 -99.200 -91.000 PHE 57 1.000 7.354 24.441 21.901 -99.200 -91.000 HIS 62 0.900 6.957 40.196 25.509 -99.200 -91.000 TYR 71 0.840 -5.435 43.681 20.249 -99.200 -91.000 TYR 77 0.840 7.268 36.857 19.130 -99.200 -91.000 HIS 82 0.900 6.587 32.303 13.917 -99.200 -91.000 PHE 88 1.000 3.046 31.943 18.245 -99.200 -91.000 HIS 95 0.900 -8.400 39.584 37.219 -99.200 -91.000 TYR 102 0.840 -11.734 42.740 31.740 -99.200 -91.000 TYR 112 0.840 -11.739 35.370 14.918 -99.200 -91.000 PHE 118 1.000 0.295 34.805 16.176 -99.200 -91.000 PHE 133 1.000 -2.986 31.511 19.897 -99.200 -91.000 PHE 134 1.000 -1.631 25.287 26.357 -99.200 -91.000 TYR 143 0.840 -17.898 32.070 43.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qtnA1 ASP 223 HA -0.01 -0.11 0.21 -0.75 4.63 3.96 1qtnA1 ASP 223 HB2 -0.00 -0.03 0.00 -0.04 2.71 2.63 1qtnA1 ASP 223 HB3 -0.01 0.12 -0.18 -0.04 2.70 2.59 1qtnA1 LYS 224 H -0.04 0.02 0.09 -0.55 8.42 7.95 1qtnA1 LYS 224 HA -0.04 0.09 0.50 -0.75 4.32 4.12 1qtnA1 LYS 224 HB2 -0.10 -0.03 0.04 -0.04 1.87 1.75 1qtnA1 LYS 224 HB3 -0.08 0.04 0.05 -0.04 1.79 1.75 1qtnA1 LYS 224 HG2 -0.03 0.03 0.01 -0.04 1.46 1.43 1qtnA1 LYS 224 HG3 -0.03 -0.05 0.08 -0.04 1.46 1.41 1qtnA1 LYS 224 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 1qtnA1 LYS 224 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1qtnA1 LYS 224 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.93 1qtnA1 LYS 224 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1qtnA1 VAL 225 H -0.05 0.22 0.19 -0.55 8.24 8.05 1qtnA1 VAL 225 HA -0.06 0.11 0.82 -0.75 4.13 4.24 1qtnA1 VAL 225 HB 0.01 -0.03 0.05 -0.04 2.12 2.10 1qtnA1 VAL 225 HG13 0.06 0.06 -0.05 -0.04 0.97 1.00 1qtnA1 VAL 225 HG23 0.00 0.05 -0.18 -0.04 0.95 0.78 1qtnA1 TYR 226 H 0.03 0.10 0.11 -0.55 8.29 7.98 1qtnA1 TYR 226 HA 0.02 0.03 0.59 -0.75 4.56 4.44 1qtnA1 TYR 226 HB2 0.04 -0.05 0.08 -0.04 3.06 3.09 1qtnA1 TYR 226 HB3 0.04 0.22 0.04 -0.04 2.98 3.24 1qtnA1 TYR 226 HD2 0.03 0.06 0.11 -0.04 7.15 7.31 1qtnA1 TYR 226 HE2 0.03 0.01 -0.03 -0.04 6.85 6.83 1qtnA1 GLN 227 H 0.14 0.10 0.24 -0.55 8.47 8.40 1qtnA1 GLN 227 HA 0.06 0.00 0.42 -0.75 4.36 4.09 1qtnA1 GLN 227 HB2 0.05 -0.00 0.17 -0.04 2.15 2.33 1qtnA1 GLN 227 HB3 0.07 0.07 0.20 -0.04 2.02 2.33 1qtnA1 GLN 227 HG2 0.03 -0.08 -0.17 -0.04 2.40 2.13 1qtnA1 GLN 227 HG3 0.03 -0.04 0.03 -0.04 2.39 2.36 1qtnA1 GLN 227 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1qtnA1 GLN 227 HE22 0.02 0.02 -0.04 -0.04 7.69 7.64 1qtnA1 MET 228 H 0.04 0.11 -0.04 -0.55 8.47 8.04 1qtnA1 MET 228 HA 0.02 0.12 0.75 -0.75 4.52 4.66 1qtnA1 MET 228 HB2 0.09 0.12 -0.27 -0.04 2.15 2.05 1qtnA1 MET 228 HB3 0.06 -0.04 0.16 -0.04 2.03 2.18 1qtnA1 MET 228 HG2 0.11 -0.05 0.02 -0.04 2.63 2.66 1qtnA1 MET 228 HG3 0.03 0.02 0.04 -0.04 2.56 2.61 1qtnA1 MET 228 HE3 0.09 0.04 -0.05 -0.04 2.10 2.14 1qtnA1 LYS 229 H -0.01 0.06 0.08 -0.55 8.42 8.00 1qtnA1 LYS 229 HA -0.03 0.23 0.87 -0.75 4.32 4.64 1qtnA1 LYS 229 HB2 -0.01 0.01 -0.00 -0.04 1.87 1.82 1qtnA1 LYS 229 HB3 -0.02 0.00 0.08 -0.04 1.79 1.81 1qtnA1 LYS 229 HG2 -0.00 0.06 -0.03 -0.04 1.46 1.45 1qtnA1 LYS 229 HG3 0.01 -0.22 -0.31 -0.04 1.46 0.90 1qtnA1 LYS 229 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1qtnA1 LYS 229 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1qtnA1 LYS 229 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1qtnA1 LYS 229 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1qtnA1 SER 230 H -0.05 -0.06 0.10 -0.55 8.46 7.91 1qtnA1 SER 230 HA -0.06 0.02 0.40 -0.75 4.49 4.10 1qtnA1 SER 230 HB2 -0.06 0.17 0.12 -0.04 3.95 4.13 1qtnA1 SER 230 HB3 -0.04 -0.06 0.05 -0.04 3.93 3.83 1qtnA1 LYS 231 H -0.07 0.16 0.04 -0.55 8.42 8.00 1qtnA1 LYS 231 HA -0.11 0.09 0.75 -0.75 4.32 4.30 1qtnA1 LYS 231 HB2 -0.08 -0.05 0.15 -0.04 1.87 1.84 1qtnA1 LYS 231 HB3 -0.08 -0.04 0.06 -0.04 1.79 1.69 1qtnA1 LYS 231 HG2 -0.20 0.19 -0.21 -0.04 1.46 1.20 1qtnA1 LYS 231 HG3 -0.14 0.06 -0.18 -0.04 1.46 1.16 1qtnA1 LYS 231 HD2 -0.17 -0.07 -0.01 -0.04 1.69 1.40 1qtnA1 LYS 231 HD3 -0.30 -0.02 -0.00 -0.04 1.68 1.32 1qtnA1 LYS 231 HE2 -0.93 0.04 -0.04 -0.04 2.99 2.01 1qtnA1 LYS 231 HE3 -0.28 0.06 -0.05 -0.04 2.99 2.68 1qtnA1 PRO 232 HA -0.08 0.22 0.42 -0.51 4.44 4.49 1qtnA1 PRO 232 HB2 -0.15 -0.08 0.08 -0.04 2.28 2.09 1qtnA1 PRO 232 HB3 -0.05 0.01 0.02 -0.04 2.02 1.96 1qtnA1 PRO 232 HG2 -0.17 0.01 -0.04 -0.04 2.03 1.80 1qtnA1 PRO 232 HG3 -0.11 -0.02 0.03 -0.04 2.03 1.90 1qtnA1 PRO 232 HD2 -0.07 0.12 0.35 -0.04 3.68 4.04 1qtnA1 PRO 232 HD3 -0.04 0.05 0.19 -0.04 3.65 3.81 1qtnA1 ARG 233 H -0.33 0.68 0.22 -0.55 8.46 8.47 1qtnA1 ARG 233 HA -0.25 0.06 0.49 -0.75 4.34 3.89 1qtnA1 ARG 233 HB2 -1.95 -0.06 -0.13 -0.04 1.90 -0.28 1qtnA1 ARG 233 HB3 -0.71 -0.09 -0.08 -0.04 1.80 0.89 1qtnA1 ARG 233 HG2 -0.31 0.07 0.06 -0.04 1.67 1.45 1qtnA1 ARG 233 HG3 -0.43 0.05 -0.01 -0.04 1.67 1.23 1qtnA1 ARG 233 HD2 -0.12 -0.16 -0.05 -0.04 3.22 2.85 1qtnA1 ARG 233 HD3 -0.15 0.34 -0.07 -0.04 3.22 3.30 1qtnA1 GLY 234 H -0.35 0.20 -0.02 -0.55 8.43 7.71 1qtnA1 GLY 234 HA2 -0.15 0.03 0.29 -0.51 4.01 3.67 1qtnA1 GLY 234 HA3 0.04 0.47 0.57 -0.51 4.01 4.57 1qtnA1 TYR 235 H 0.22 0.21 0.22 -0.55 8.29 8.38 1qtnA1 TYR 235 HA 0.12 0.24 0.77 -0.75 4.56 4.93 1qtnA1 TYR 235 HB2 0.36 -0.01 0.13 -0.04 3.06 3.49 1qtnA1 TYR 235 HB3 0.03 -0.00 0.01 -0.04 2.98 2.98 1qtnA1 TYR 235 HD2 0.25 0.07 -0.01 -0.04 7.15 7.42 1qtnA1 TYR 235 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.73 1qtnA1 CYS 236 H 0.11 0.69 0.15 -0.55 8.50 8.91 1qtnA1 CYS 236 HA -0.41 0.25 0.76 -0.75 4.58 4.42 1qtnA1 CYS 236 HB2 -0.40 0.04 -0.12 -0.04 2.97 2.45 1qtnA1 CYS 236 HB3 -0.07 -0.05 -0.07 -0.04 2.97 2.74 1qtnA1 LEU 237 H -0.46 0.62 0.20 -0.55 8.37 8.19 1qtnA1 LEU 237 HA -0.13 0.19 0.81 -0.75 4.35 4.47 1qtnA1 LEU 237 HB2 -0.27 -0.13 0.17 -0.04 1.64 1.37 1qtnA1 LEU 237 HB3 -0.10 0.00 0.03 -0.04 1.64 1.53 1qtnA1 LEU 237 HG -0.41 0.12 0.06 -0.04 1.64 1.37 1qtnA1 LEU 237 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1qtnA1 LEU 237 HD23 -0.79 -0.01 -0.06 -0.04 0.89 -0.01 1qtnA1 ILE 238 H -0.01 0.61 0.19 -0.55 8.25 8.50 1qtnA1 ILE 238 HA -0.04 0.26 0.84 -0.75 4.18 4.49 1qtnA1 ILE 238 HB -0.01 -0.09 0.10 -0.04 1.89 1.85 1qtnA1 ILE 238 HG12 -0.04 0.04 -0.14 -0.04 1.49 1.31 1qtnA1 ILE 238 HG13 -0.05 0.04 -0.58 -0.04 1.21 0.58 1qtnA1 ILE 238 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.70 1qtnA1 ILE 238 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1qtnA1 ILE 239 H 0.02 0.80 0.26 -0.55 8.25 8.78 1qtnA1 ILE 239 HA 0.09 0.25 0.99 -0.75 4.18 4.75 1qtnA1 ILE 239 HB 0.04 -0.01 0.30 -0.04 1.89 2.18 1qtnA1 ILE 239 HG12 0.04 0.00 -0.03 -0.04 1.49 1.46 1qtnA1 ILE 239 HG13 0.03 0.02 -0.12 -0.04 1.21 1.11 1qtnA1 ILE 239 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.83 1qtnA1 ILE 239 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.82 1qtnA1 ASN 240 H 0.06 0.76 0.31 -0.55 8.53 9.12 1qtnA1 ASN 240 HA 0.06 0.19 0.96 -0.75 4.76 5.21 1qtnA1 ASN 240 HB2 0.04 0.05 -0.10 -0.04 2.88 2.83 1qtnA1 ASN 240 HB3 0.05 0.00 0.18 -0.04 2.79 2.98 1qtnA1 ASN 240 HD21 0.08 -0.09 -0.15 -0.04 7.03 6.83 1qtnA1 ASN 240 HD22 0.05 0.03 -0.03 -0.04 7.74 7.75 1qtnA1 ASN 241 H 0.09 0.85 0.33 -0.55 8.53 9.25 1qtnA1 ASN 241 HA 0.02 -0.18 0.98 -0.75 4.76 4.83 1qtnA1 ASN 241 HB2 0.17 0.31 0.39 -0.04 2.88 3.71 1qtnA1 ASN 241 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 1qtnA1 ASN 241 HD21 0.01 0.09 0.10 -0.04 7.03 7.20 1qtnA1 ASN 241 HD22 0.12 0.18 0.09 -0.04 7.74 8.09 1qtnA1 HIS 242 H 0.09 0.03 0.28 -0.55 8.41 8.27 1qtnA1 HIS 242 HA 0.15 0.24 1.01 -0.75 4.63 5.28 1qtnA1 HIS 242 HB2 0.06 0.02 -0.05 -0.04 3.26 3.27 1qtnA1 HIS 242 HB3 0.03 0.00 0.13 -0.04 3.20 3.31 1qtnA1 HIS 242 HD2 0.09 0.15 -0.37 -0.04 6.97 6.79 1qtnA1 HIS 242 HE1 0.04 0.06 -0.06 -0.04 7.75 7.74 1qtnA1 ASN 243 H -0.02 0.06 0.19 -0.55 8.53 8.21 1qtnA1 ASN 243 HA -0.12 0.12 0.69 -0.75 4.76 4.69 1qtnA1 ASN 243 HB2 0.17 0.05 0.11 -0.04 2.88 3.18 1qtnA1 ASN 243 HB3 -0.02 0.01 0.25 -0.04 2.79 2.99 1qtnA1 ASN 243 HD21 0.02 0.06 0.01 -0.04 7.03 7.09 1qtnA1 ASN 243 HD22 0.04 0.04 0.04 -0.04 7.74 7.82 1qtnA1 PHE 244 H 0.15 0.24 0.15 -0.55 8.34 8.32 1qtnA1 PHE 244 HA -0.01 0.26 0.80 -0.75 4.62 4.92 1qtnA1 PHE 244 HB2 -0.02 0.09 -0.19 -0.04 3.15 2.99 1qtnA1 PHE 244 HB3 -0.04 0.02 0.06 -0.04 3.06 3.06 1qtnA1 PHE 244 HD2 -0.03 0.05 -0.17 -0.04 7.28 7.09 1qtnA1 PHE 244 HE2 0.03 0.14 -0.30 -0.04 7.38 7.21 1qtnA1 PHE 244 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.27 1qtnA1 ALA 245 H 0.00 0.06 -0.25 -0.55 8.40 7.67 1qtnA1 ALA 245 HA 0.03 0.15 0.34 -0.75 4.34 4.11 1qtnA1 ALA 245 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1qtnA1 LYS 246 H -0.03 0.10 -0.20 -0.55 8.42 7.74 1qtnA1 LYS 246 HA -0.00 0.09 0.36 -0.75 4.32 4.01 1qtnA1 LYS 246 HB2 -0.04 0.06 -0.04 -0.04 1.87 1.80 1qtnA1 LYS 246 HB3 -0.01 0.02 0.02 -0.04 1.79 1.77 1qtnA1 LYS 246 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.46 1qtnA1 LYS 246 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.34 1qtnA1 LYS 246 HD2 -0.06 -0.07 -0.16 -0.04 1.69 1.37 1qtnA1 LYS 246 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 1qtnA1 LYS 246 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 1qtnA1 LYS 246 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1qtnA1 ALA 247 H 0.02 0.27 -0.23 -0.55 8.40 7.91 1qtnA1 ALA 247 HA 0.00 0.14 0.25 -0.75 4.34 3.99 1qtnA1 ALA 247 HB3 0.06 -0.00 -0.13 -0.04 1.41 1.30 1qtnA1 ARG 248 H 0.03 0.45 -0.11 -0.55 8.46 8.27 1qtnA1 ARG 248 HA -0.01 0.20 0.29 -0.75 4.34 4.06 1qtnA1 ARG 248 HB2 0.02 -0.05 0.12 -0.04 1.90 1.95 1qtnA1 ARG 248 HB3 0.02 0.04 0.04 -0.04 1.80 1.86 1qtnA1 ARG 248 HG2 -0.04 0.06 -0.07 -0.04 1.67 1.58 1qtnA1 ARG 248 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 1qtnA1 ARG 248 HD2 0.01 0.06 0.03 -0.04 3.22 3.28 1qtnA1 ARG 248 HD3 -0.01 0.18 -0.06 -0.04 3.22 3.29 1qtnA1 GLU 249 H 0.01 0.39 -0.30 -0.55 8.60 8.16 1qtnA1 GLU 249 HA 0.02 0.12 0.66 -0.75 4.29 4.33 1qtnA1 GLU 249 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 1qtnA1 GLU 249 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1qtnA1 GLU 249 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 1qtnA1 GLU 249 HG3 0.01 -0.05 0.01 -0.04 2.34 2.26 1qtnA1 LYS 250 H 0.01 0.37 -0.12 -0.55 8.42 8.12 1qtnA1 LYS 250 HA 0.01 0.16 0.82 -0.75 4.32 4.56 1qtnA1 LYS 250 HB2 0.01 0.08 0.01 -0.04 1.87 1.93 1qtnA1 LYS 250 HB3 0.01 -0.09 0.02 -0.04 1.79 1.70 1qtnA1 LYS 250 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 1qtnA1 LYS 250 HG3 0.01 0.00 -0.05 -0.04 1.46 1.38 1qtnA1 LYS 250 HD2 0.00 -0.13 0.01 -0.04 1.69 1.53 1qtnA1 LYS 250 HD3 0.00 0.08 -0.04 -0.04 1.68 1.69 1qtnA1 LYS 250 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1qtnA1 LYS 250 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1qtnA1 VAL 251 H 0.00 0.60 -0.04 -0.55 8.24 8.25 1qtnA1 VAL 251 HA 0.01 0.23 1.05 -0.75 4.13 4.67 1qtnA1 VAL 251 HB -0.04 0.03 0.18 -0.04 2.12 2.25 1qtnA1 VAL 251 HG13 0.01 -0.06 -0.03 -0.04 0.97 0.85 1qtnA1 VAL 251 HG23 0.01 0.02 -0.08 -0.04 0.95 0.87 1qtnA1 PRO 252 HA 0.06 0.14 0.34 -0.51 4.44 4.48 1qtnA1 PRO 252 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 1qtnA1 PRO 252 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 1qtnA1 PRO 252 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1qtnA1 PRO 252 HG3 0.02 0.09 0.02 -0.04 2.03 2.12 1qtnA1 PRO 252 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 1qtnA1 PRO 252 HD3 0.02 0.46 0.08 -0.04 3.65 4.16 1qtnA1 LYS 253 H 0.02 0.11 -0.23 -0.55 8.42 7.77 1qtnA1 LYS 253 HA 0.10 0.11 0.29 -0.75 4.32 4.07 1qtnA1 LYS 253 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 1qtnA1 LYS 253 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 1qtnA1 LYS 253 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1qtnA1 LYS 253 HG3 -0.04 0.05 -0.29 -0.04 1.46 1.14 1qtnA1 LYS 253 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1qtnA1 LYS 253 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 1qtnA1 LYS 253 HE2 0.07 0.02 -0.06 -0.04 2.99 2.98 1qtnA1 LYS 253 HE3 0.11 -0.01 -0.10 -0.04 2.99 2.95 1qtnA1 LEU 254 H -0.05 0.48 -0.49 -0.55 8.37 7.77 1qtnA1 LEU 254 HA -0.26 0.09 0.81 -0.75 4.35 4.23 1qtnA1 LEU 254 HB2 -0.12 0.25 0.03 -0.04 1.64 1.75 1qtnA1 LEU 254 HB3 -0.23 -0.12 0.08 -0.04 1.64 1.34 1qtnA1 LEU 254 HG -0.14 -0.07 -0.12 -0.04 1.64 1.27 1qtnA1 LEU 254 HD13 -0.43 0.00 -0.00 -0.04 0.93 0.46 1qtnA1 LEU 254 HD23 -0.33 0.01 -0.14 -0.04 0.89 0.39 1qtnA1 HIS 255 H -0.12 0.36 -0.37 -0.55 8.41 7.74 1qtnA1 HIS 255 HA -0.03 0.22 0.35 -0.75 4.63 4.42 1qtnA1 HIS 255 HB2 -0.02 -0.05 0.05 -0.04 3.26 3.21 1qtnA1 HIS 255 HB3 -0.02 0.09 0.16 -0.04 3.20 3.38 1qtnA1 HIS 255 HD2 -0.02 0.35 0.16 -0.04 6.97 7.41 1qtnA1 HIS 255 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 1qtnA1 SER 256 H -0.64 0.06 -0.41 -0.55 8.46 6.92 1qtnA1 SER 256 HA -0.03 0.27 0.97 -0.75 4.49 4.94 1qtnA1 SER 256 HB2 -0.22 -0.01 -0.01 -0.04 3.95 3.67 1qtnA1 SER 256 HB3 -0.05 -0.03 0.12 -0.04 3.93 3.93 1qtnA1 ILE 257 H -0.22 0.43 -0.19 -0.55 8.25 7.73 1qtnA1 ILE 257 HA -0.29 -0.01 0.54 -0.75 4.18 3.67 1qtnA1 ILE 257 HB -0.34 -0.02 0.13 -0.04 1.89 1.61 1qtnA1 ILE 257 HG12 -0.86 0.07 -0.02 -0.04 1.49 0.64 1qtnA1 ILE 257 HG13 -0.77 -0.01 0.08 -0.04 1.21 0.46 1qtnA1 ILE 257 HG23 -0.12 0.06 -0.04 -0.04 0.93 0.79 1qtnA1 ILE 257 HD13 -0.63 -0.03 -0.02 -0.04 0.88 0.16 1qtnA1 ARG 258 H -0.19 0.08 0.19 -0.55 8.46 7.99 1qtnA1 ARG 258 HA -0.02 0.15 0.74 -0.75 4.34 4.46 1qtnA1 ARG 258 HB2 0.01 -0.04 0.09 -0.04 1.90 1.91 1qtnA1 ARG 258 HB3 0.01 0.05 0.06 -0.04 1.80 1.88 1qtnA1 ARG 258 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1qtnA1 ARG 258 HG3 -0.05 0.12 0.06 -0.04 1.67 1.75 1qtnA1 ARG 258 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1qtnA1 ARG 258 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 1qtnA1 ASP 259 H 0.01 0.11 0.19 -0.55 8.40 8.17 1qtnA1 ASP 259 HA 0.09 0.09 0.61 -0.75 4.63 4.66 1qtnA1 ASP 259 HB2 -0.05 0.00 0.14 -0.04 2.71 2.76 1qtnA1 ASP 259 HB3 -0.55 0.01 0.06 -0.04 2.70 2.17 1qtnA1 ARG 260 H -0.14 0.47 0.30 -0.55 8.46 8.54 1qtnA1 ARG 260 HA -0.04 0.21 0.55 -0.75 4.34 4.31 1qtnA1 ARG 260 HB2 0.08 0.04 0.36 -0.04 1.90 2.34 1qtnA1 ARG 260 HB3 -0.04 -0.02 0.14 -0.04 1.80 1.84 1qtnA1 ARG 260 HG2 -0.56 0.05 -0.08 -0.04 1.67 1.04 1qtnA1 ARG 260 HG3 -0.30 0.00 0.03 -0.04 1.67 1.36 1qtnA1 ARG 260 HD2 -0.95 -0.12 -0.18 -0.04 3.22 1.92 1qtnA1 ARG 260 HD3 0.03 0.22 0.04 -0.04 3.22 3.48 1qtnA1 ASN 261 H 0.07 0.45 -0.05 -0.55 8.53 8.46 1qtnA1 ASN 261 HA 0.30 -0.10 0.41 -0.75 4.76 4.62 1qtnA1 ASN 261 HB2 0.09 0.07 0.12 -0.04 2.88 3.12 1qtnA1 ASN 261 HB3 0.12 0.01 0.02 -0.04 2.79 2.89 1qtnA1 ASN 261 HD21 0.09 -0.00 0.02 -0.04 7.03 7.10 1qtnA1 ASN 261 HD22 0.07 0.04 0.04 -0.04 7.74 7.85 1qtnA1 GLY 262 H 0.20 0.06 0.22 -0.55 8.43 8.38 1qtnA1 GLY 262 HA2 -0.02 -0.00 0.41 -0.51 4.01 3.88 1qtnA1 GLY 262 HA3 0.01 0.28 0.75 -0.51 4.01 4.53 1qtnA1 THR 263 H 0.15 0.56 -0.05 -0.55 8.28 8.38 1qtnA1 THR 263 HA 0.01 0.09 0.47 -0.75 4.39 4.21 1qtnA1 THR 263 HB 0.08 0.19 0.12 -0.04 4.32 4.67 1qtnA1 THR 263 HG23 0.20 0.01 -0.12 -0.04 1.22 1.27 1qtnA1 HIS 264 H 0.26 0.08 -0.25 -0.55 8.41 7.94 1qtnA1 HIS 264 HA -0.00 0.05 0.31 -0.75 4.63 4.24 1qtnA1 HIS 264 HB2 -0.02 0.06 0.05 -0.04 3.26 3.32 1qtnA1 HIS 264 HB3 -0.04 -0.01 0.06 -0.04 3.20 3.18 1qtnA1 HIS 264 HD2 -0.02 0.04 -0.14 -0.04 6.97 6.80 1qtnA1 HIS 264 HE1 -0.02 0.01 0.03 -0.04 7.75 7.73 1qtnA1 LEU 265 H -0.52 0.41 -0.35 -0.55 8.37 7.36 1qtnA1 LEU 265 HA -0.20 0.06 0.44 -0.75 4.35 3.89 1qtnA1 LEU 265 HB2 -0.19 0.18 0.12 -0.04 1.64 1.71 1qtnA1 LEU 265 HB3 -0.14 0.01 0.06 -0.04 1.64 1.52 1qtnA1 LEU 265 HG -0.73 -0.12 0.07 -0.04 1.64 0.81 1qtnA1 LEU 265 HD13 -0.11 0.02 0.04 -0.04 0.93 0.84 1qtnA1 LEU 265 HD23 -0.17 0.00 -0.01 -0.04 0.89 0.67 1qtnA1 ASP 266 H -0.09 0.32 -0.19 -0.55 8.40 7.90 1qtnA1 ASP 266 HA -0.05 0.08 0.55 -0.75 4.63 4.46 1qtnA1 ASP 266 HB2 -0.02 0.16 0.20 -0.04 2.71 3.00 1qtnA1 ASP 266 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 1qtnA1 ALA 267 H -0.00 0.41 -0.02 -0.55 8.40 8.25 1qtnA1 ALA 267 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1qtnA1 ALA 267 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1qtnA1 GLY 268 H -0.01 0.58 -0.23 -0.55 8.43 8.23 1qtnA1 GLY 268 HA2 0.00 0.04 0.48 -0.51 4.01 4.02 1qtnA1 GLY 268 HA3 -0.00 0.08 0.28 -0.51 4.01 3.85 1qtnA1 ALA 269 H -0.04 0.47 -0.15 -0.55 8.40 8.13 1qtnA1 ALA 269 HA -0.05 0.02 0.48 -0.75 4.34 4.03 1qtnA1 ALA 269 HB3 -0.06 0.02 0.13 -0.04 1.41 1.45 1qtnA1 LEU 270 H -0.02 0.63 -0.18 -0.55 8.37 8.25 1qtnA1 LEU 270 HA -0.01 0.02 0.44 -0.75 4.35 4.05 1qtnA1 LEU 270 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 1qtnA1 LEU 270 HB3 0.12 -0.02 -0.08 -0.04 1.64 1.62 1qtnA1 LEU 270 HG -0.03 0.03 0.01 -0.04 1.64 1.61 1qtnA1 LEU 270 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1qtnA1 LEU 270 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1qtnA1 THR 271 H 0.01 0.49 -0.25 -0.55 8.28 7.98 1qtnA1 THR 271 HA 0.06 0.01 0.45 -0.75 4.39 4.16 1qtnA1 THR 271 HB 0.01 0.09 0.20 -0.04 4.32 4.58 1qtnA1 THR 271 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1qtnA1 THR 272 H -0.02 0.64 -0.04 -0.55 8.28 8.31 1qtnA1 THR 272 HA -0.02 0.01 0.41 -0.75 4.39 4.03 1qtnA1 THR 272 HB -0.05 0.08 0.15 -0.04 4.32 4.46 1qtnA1 THR 272 HG23 -0.05 -0.01 -0.12 -0.04 1.22 0.99 1qtnA1 THR 273 H -0.10 0.54 -0.23 -0.55 8.28 7.94 1qtnA1 THR 273 HA -0.18 0.02 0.34 -0.75 4.39 3.81 1qtnA1 THR 273 HB -0.39 0.03 0.16 -0.04 4.32 4.08 1qtnA1 THR 273 HG23 -0.60 -0.02 -0.10 -0.04 1.22 0.46 1qtnA1 PHE 274 H -0.03 0.66 -0.09 -0.55 8.34 8.33 1qtnA1 PHE 274 HA -0.01 0.07 0.35 -0.75 4.62 4.28 1qtnA1 PHE 274 HB2 -0.09 0.15 0.07 -0.04 3.15 3.24 1qtnA1 PHE 274 HB3 -0.11 -0.05 -0.03 -0.04 3.06 2.83 1qtnA1 PHE 274 HD2 -0.26 0.05 -0.04 -0.04 7.28 6.98 1qtnA1 PHE 274 HE2 -0.23 -0.01 -0.08 -0.04 7.38 7.02 1qtnA1 PHE 274 HZ -0.08 -0.02 -0.09 -0.04 7.32 7.09 1qtnA1 GLU 275 H 0.06 0.61 -0.18 -0.55 8.60 8.54 1qtnA1 GLU 275 HA 0.10 0.19 0.57 -0.75 4.29 4.40 1qtnA1 GLU 275 HB2 0.01 0.14 0.19 -0.04 2.09 2.40 1qtnA1 GLU 275 HB3 0.01 -0.06 0.02 -0.04 1.99 1.93 1qtnA1 GLU 275 HG2 0.07 0.08 0.11 -0.04 2.34 2.55 1qtnA1 GLU 275 HG3 0.06 0.03 0.09 -0.04 2.34 2.48 1qtnA1 GLU 276 H -0.05 0.51 -0.15 -0.55 8.60 8.36 1qtnA1 GLU 276 HA -0.14 -0.01 0.46 -0.75 4.29 3.85 1qtnA1 GLU 276 HB2 -0.08 0.07 0.19 -0.04 2.09 2.23 1qtnA1 GLU 276 HB3 -0.11 0.22 0.18 -0.04 1.99 2.23 1qtnA1 GLU 276 HG2 -0.09 -0.00 -0.05 -0.04 2.34 2.15 1qtnA1 GLU 276 HG3 -0.08 -0.05 0.09 -0.04 2.34 2.25 1qtnA1 LEU 277 H -0.02 0.23 -0.47 -0.55 8.37 7.56 1qtnA1 LEU 277 HA -0.07 0.12 0.63 -0.75 4.35 4.27 1qtnA1 LEU 277 HB2 0.27 -0.01 0.05 -0.04 1.64 1.91 1qtnA1 LEU 277 HB3 0.29 -0.03 0.13 -0.04 1.64 1.98 1qtnA1 LEU 277 HG -0.10 0.12 -0.04 -0.04 1.64 1.59 1qtnA1 LEU 277 HD13 -0.20 -0.04 -0.09 -0.04 0.93 0.57 1qtnA1 LEU 277 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1qtnA1 HIS 278 H -0.13 0.47 -0.45 -0.55 8.41 7.75 1qtnA1 HIS 278 HA 0.02 0.10 0.31 -0.75 4.63 4.30 1qtnA1 HIS 278 HB2 -0.09 0.19 0.06 -0.04 3.26 3.38 1qtnA1 HIS 278 HB3 -0.07 -0.13 0.20 -0.04 3.20 3.16 1qtnA1 HIS 278 HD2 0.01 0.03 -0.16 -0.04 6.97 6.81 1qtnA1 HIS 278 HE1 0.00 -0.08 0.01 -0.04 7.75 7.64 1qtnA1 PHE 279 H 0.36 0.58 -0.00 -0.55 8.34 8.72 1qtnA1 PHE 279 HA 0.03 0.05 0.88 -0.75 4.62 4.82 1qtnA1 PHE 279 HB2 0.11 -0.02 -0.15 -0.04 3.15 3.05 1qtnA1 PHE 279 HB3 -0.01 -0.03 -0.25 -0.04 3.06 2.73 1qtnA1 PHE 279 HD2 0.05 0.06 -0.45 -0.04 7.28 6.90 1qtnA1 PHE 279 HE2 0.04 0.02 -0.28 -0.04 7.38 7.12 1qtnA1 PHE 279 HZ 0.02 0.01 -0.18 -0.04 7.32 7.12 1qtnA1 GLU 280 H 0.09 0.63 0.27 -0.55 8.60 9.05 1qtnA1 GLU 280 HA 0.10 0.10 0.76 -0.75 4.29 4.50 1qtnA1 GLU 280 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1qtnA1 GLU 280 HB3 0.09 -0.04 0.11 -0.04 1.99 2.10 1qtnA1 GLU 280 HG2 0.21 0.03 -0.19 -0.04 2.34 2.35 1qtnA1 GLU 280 HG3 0.10 0.01 0.02 -0.04 2.34 2.43 1qtnA1 ILE 281 H 0.09 0.17 0.13 -0.55 8.25 8.09 1qtnA1 ILE 281 HA 0.06 0.22 0.59 -0.75 4.18 4.29 1qtnA1 ILE 281 HB 0.04 -0.03 0.10 -0.04 1.89 1.97 1qtnA1 ILE 281 HG12 0.08 0.07 0.03 -0.04 1.49 1.63 1qtnA1 ILE 281 HG13 0.06 -0.03 0.04 -0.04 1.21 1.24 1qtnA1 ILE 281 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.76 1qtnA1 ILE 281 HD13 0.13 -0.03 -0.31 -0.04 0.88 0.62 1qtnA1 LYS 282 H -0.01 0.58 0.23 -0.55 8.42 8.67 1qtnA1 LYS 282 HA -0.01 0.19 0.85 -0.75 4.32 4.59 1qtnA1 LYS 282 HB2 -0.08 -0.08 0.14 -0.04 1.87 1.81 1qtnA1 LYS 282 HB3 0.08 0.00 0.04 -0.04 1.79 1.87 1qtnA1 LYS 282 HG2 0.17 0.05 -0.42 -0.04 1.46 1.22 1qtnA1 LYS 282 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.32 1qtnA1 LYS 282 HD2 0.13 -0.03 -0.02 -0.04 1.69 1.73 1qtnA1 LYS 282 HD3 0.11 0.18 -0.12 -0.04 1.68 1.80 1qtnA1 LYS 282 HE2 0.36 0.00 -0.13 -0.04 2.99 3.18 1qtnA1 LYS 282 HE3 0.12 -0.02 -0.07 -0.04 2.99 2.98 1qtnA1 PRO 283 HA -0.04 0.19 0.82 -0.51 4.44 4.90 1qtnA1 PRO 283 HB2 -0.05 -0.04 -0.04 -0.04 2.28 2.10 1qtnA1 PRO 283 HB3 -0.03 0.01 0.03 -0.04 2.02 1.98 1qtnA1 PRO 283 HG2 -0.10 0.01 0.08 -0.04 2.03 1.98 1qtnA1 PRO 283 HG3 -0.04 0.04 0.02 -0.04 2.03 2.00 1qtnA1 PRO 283 HD2 -0.08 0.14 0.20 -0.04 3.68 3.90 1qtnA1 PRO 283 HD3 -0.03 0.16 -0.23 -0.04 3.65 3.52 1qtnA1 HIS 284 H 0.05 0.64 0.37 -0.55 8.41 8.93 1qtnA1 HIS 284 HA 0.02 0.12 0.73 -0.75 4.63 4.74 1qtnA1 HIS 284 HB2 0.02 -0.04 0.16 -0.04 3.26 3.36 1qtnA1 HIS 284 HB3 0.02 -0.04 0.01 -0.04 3.20 3.16 1qtnA1 HIS 284 HD2 -0.00 0.07 -0.20 -0.04 6.97 6.79 1qtnA1 HIS 284 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.74 1qtnA1 ASP 285 H 0.05 0.22 0.15 -0.55 8.40 8.27 1qtnA1 ASP 285 HA 0.05 0.20 1.04 -0.75 4.63 5.16 1qtnA1 ASP 285 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 1qtnA1 ASP 285 HB3 0.02 -0.04 0.08 -0.04 2.70 2.73 1qtnA1 ASP 286 H 0.03 0.59 0.32 -0.55 8.40 8.79 1qtnA1 ASP 286 HA -0.06 -0.13 0.49 -0.75 4.63 4.17 1qtnA1 ASP 286 HB2 0.00 0.19 -0.18 -0.04 2.71 2.68 1qtnA1 ASP 286 HB3 -0.04 0.02 0.21 -0.04 2.70 2.85 1qtnA1 CYS 287 H -0.03 0.11 0.01 -0.55 8.50 8.05 1qtnA1 CYS 287 HA -0.02 0.25 0.88 -0.75 4.58 4.94 1qtnA1 CYS 287 HB2 -0.01 -0.02 -0.03 -0.04 2.97 2.88 1qtnA1 CYS 287 HB3 -0.02 0.03 -0.14 -0.04 2.97 2.79 1qtnA1 THR 288 H -0.04 0.25 0.18 -0.55 8.28 8.11 1qtnA1 THR 288 HA -0.05 -0.16 0.69 -0.75 4.39 4.11 1qtnA1 THR 288 HB -0.03 -0.01 0.14 -0.04 4.32 4.38 1qtnA1 THR 288 HG23 -0.04 0.06 0.04 -0.04 1.22 1.24 1qtnA1 VAL 289 H -0.04 0.10 0.13 -0.55 8.24 7.88 1qtnA1 VAL 289 HA -0.21 0.16 0.29 -0.75 4.13 3.62 1qtnA1 VAL 289 HB -0.07 -0.03 0.04 -0.04 2.12 2.01 1qtnA1 VAL 289 HG13 -0.42 0.07 -0.25 -0.04 0.97 0.33 1qtnA1 VAL 289 HG23 -0.04 -0.02 -0.31 -0.04 0.95 0.54 1qtnA1 GLU 290 H -0.05 0.07 -0.11 -0.55 8.60 7.96 1qtnA1 GLU 290 HA 0.05 0.14 0.36 -0.75 4.29 4.09 1qtnA1 GLU 290 HB2 0.00 -0.09 0.05 -0.04 2.09 2.01 1qtnA1 GLU 290 HB3 0.03 0.10 -0.05 -0.04 1.99 2.03 1qtnA1 GLU 290 HG2 0.08 0.08 0.01 -0.04 2.34 2.48 1qtnA1 GLU 290 HG3 0.04 -0.08 0.02 -0.04 2.34 2.28 1qtnA1 GLN 291 H -0.04 -0.05 -0.39 -0.55 8.47 7.44 1qtnA1 GLN 291 HA -0.00 0.12 0.52 -0.75 4.36 4.25 1qtnA1 GLN 291 HB2 -0.03 -0.08 0.11 -0.04 2.15 2.10 1qtnA1 GLN 291 HB3 -0.02 0.09 -0.00 -0.04 2.02 2.05 1qtnA1 GLN 291 HG2 -0.00 0.12 0.03 -0.04 2.40 2.51 1qtnA1 GLN 291 HG3 -0.01 -0.08 -0.01 -0.04 2.39 2.26 1qtnA1 GLN 291 HE21 -0.01 0.06 0.05 -0.04 6.97 7.03 1qtnA1 GLN 291 HE22 -0.00 0.04 0.02 -0.04 7.69 7.71 1qtnA1 ILE 292 H -0.09 0.50 -0.20 -0.55 8.25 7.91 1qtnA1 ILE 292 HA -0.02 0.04 0.51 -0.75 4.18 3.96 1qtnA1 ILE 292 HB -0.22 0.09 0.10 -0.04 1.89 1.82 1qtnA1 ILE 292 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.35 1qtnA1 ILE 292 HG13 -0.05 0.05 -0.16 -0.04 1.21 1.00 1qtnA1 ILE 292 HG23 0.02 0.01 -0.17 -0.04 0.93 0.74 1qtnA1 ILE 292 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.61 1qtnA1 TYR 293 H -0.11 0.50 -0.13 -0.55 8.29 8.00 1qtnA1 TYR 293 HA 0.03 0.06 0.32 -0.75 4.56 4.22 1qtnA1 TYR 293 HB2 0.01 0.04 0.11 -0.04 3.06 3.17 1qtnA1 TYR 293 HB3 -0.00 0.02 0.00 -0.04 2.98 2.96 1qtnA1 TYR 293 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.01 1qtnA1 TYR 293 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 1qtnA1 GLU 294 H 0.08 0.41 -0.27 -0.55 8.60 8.28 1qtnA1 GLU 294 HA 0.05 0.05 0.47 -0.75 4.29 4.10 1qtnA1 GLU 294 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1qtnA1 GLU 294 HB3 0.02 0.06 0.13 -0.04 1.99 2.15 1qtnA1 GLU 294 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 1qtnA1 GLU 294 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1qtnA1 ILE 295 H 0.02 0.51 -0.12 -0.55 8.25 8.11 1qtnA1 ILE 295 HA 0.03 0.01 0.46 -0.75 4.18 3.92 1qtnA1 ILE 295 HB -0.03 0.08 0.17 -0.04 1.89 2.07 1qtnA1 ILE 295 HG12 -0.49 -0.01 0.01 -0.04 1.49 0.96 1qtnA1 ILE 295 HG13 -0.12 0.05 0.08 -0.04 1.21 1.18 1qtnA1 ILE 295 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1qtnA1 ILE 295 HD13 -0.25 -0.04 -0.10 -0.04 0.88 0.46 1qtnA1 LEU 296 H 0.15 0.56 -0.13 -0.55 8.37 8.41 1qtnA1 LEU 296 HA 0.43 0.02 0.40 -0.75 4.35 4.45 1qtnA1 LEU 296 HB2 0.21 0.05 0.05 -0.04 1.64 1.91 1qtnA1 LEU 296 HB3 0.34 0.03 -0.03 -0.04 1.64 1.93 1qtnA1 LEU 296 HG 0.23 0.15 0.00 -0.04 1.64 1.97 1qtnA1 LEU 296 HD13 0.33 0.01 -0.07 -0.04 0.93 1.17 1qtnA1 LEU 296 HD23 0.36 -0.02 -0.11 -0.04 0.89 1.09 1qtnA1 LYS 297 H 0.08 0.55 -0.20 -0.55 8.42 8.30 1qtnA1 LYS 297 HA -0.07 0.05 0.52 -0.75 4.32 4.08 1qtnA1 LYS 297 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 1qtnA1 LYS 297 HB3 0.01 0.09 0.17 -0.04 1.79 2.01 1qtnA1 LYS 297 HG2 -0.04 -0.00 -0.16 -0.04 1.46 1.22 1qtnA1 LYS 297 HG3 -0.06 0.01 0.04 -0.04 1.46 1.41 1qtnA1 LYS 297 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1qtnA1 LYS 297 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 1qtnA1 LYS 297 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.93 1qtnA1 LYS 297 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1qtnA1 ILE 298 H 0.03 0.49 -0.15 -0.55 8.25 8.07 1qtnA1 ILE 298 HA -0.09 0.01 0.46 -0.75 4.18 3.80 1qtnA1 ILE 298 HB -0.03 0.15 0.21 -0.04 1.89 2.17 1qtnA1 ILE 298 HG12 -0.07 -0.04 0.03 -0.04 1.49 1.37 1qtnA1 ILE 298 HG13 -0.03 0.10 0.07 -0.04 1.21 1.32 1qtnA1 ILE 298 HG23 -0.42 -0.02 -0.12 -0.04 0.93 0.34 1qtnA1 ILE 298 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 1qtnA1 TYR 299 H 0.24 0.42 -0.14 -0.55 8.29 8.26 1qtnA1 TYR 299 HA 0.05 0.02 0.56 -0.75 4.56 4.44 1qtnA1 TYR 299 HB2 0.33 0.05 0.10 -0.04 3.06 3.50 1qtnA1 TYR 299 HB3 0.20 -0.01 -0.02 -0.04 2.98 3.11 1qtnA1 TYR 299 HD2 -0.01 0.17 0.02 -0.04 7.15 7.29 1qtnA1 TYR 299 HE2 -0.58 -0.03 -0.04 -0.04 6.85 6.17 1qtnA1 GLN 300 H 0.04 0.58 -0.10 -0.55 8.47 8.44 1qtnA1 GLN 300 HA -0.18 0.02 0.49 -0.75 4.36 3.93 1qtnA1 GLN 300 HB2 -0.65 -0.03 0.09 -0.04 2.15 1.52 1qtnA1 GLN 300 HB3 -0.18 -0.01 0.21 -0.04 2.02 2.00 1qtnA1 GLN 300 HG2 -0.15 0.02 -0.22 -0.04 2.40 2.00 1qtnA1 GLN 300 HG3 -0.31 0.13 -0.01 -0.04 2.39 2.15 1qtnA1 GLN 300 HE21 -0.21 -0.17 0.04 -0.04 6.97 6.59 1qtnA1 GLN 300 HE22 -0.34 0.38 0.16 -0.04 7.69 7.85 1qtnA1 LEU 301 H -0.04 0.38 -0.31 -0.55 8.37 7.85 1qtnA1 LEU 301 HA -0.03 0.10 0.64 -0.75 4.35 4.31 1qtnA1 LEU 301 HB2 -0.06 0.08 0.07 -0.04 1.64 1.69 1qtnA1 LEU 301 HB3 -0.04 -0.12 0.09 -0.04 1.64 1.53 1qtnA1 LEU 301 HG -0.06 0.10 0.03 -0.04 1.64 1.66 1qtnA1 LEU 301 HD13 -0.04 -0.05 -0.04 -0.04 0.93 0.76 1qtnA1 LEU 301 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.82 1qtnA1 MET 302 H 0.00 0.23 -0.39 -0.55 8.47 7.77 1qtnA1 MET 302 HA -0.08 -0.03 0.56 -0.75 4.52 4.22 1qtnA1 MET 302 HB2 -0.21 0.10 0.15 -0.04 2.15 2.15 1qtnA1 MET 302 HB3 -0.22 0.06 -0.11 -0.04 2.03 1.71 1qtnA1 MET 302 HG2 -0.14 0.05 -0.09 -0.04 2.63 2.41 1qtnA1 MET 302 HG3 -0.15 -0.07 0.08 -0.04 2.56 2.38 1qtnA1 MET 302 HE3 -0.82 -0.01 -0.14 -0.04 2.10 1.09 1qtnA1 ASP 303 H -0.04 0.10 0.13 -0.55 8.40 8.04 1qtnA1 ASP 303 HA 0.06 0.14 0.75 -0.75 4.63 4.83 1qtnA1 ASP 303 HB2 0.01 0.07 0.11 -0.04 2.71 2.85 1qtnA1 ASP 303 HB3 0.00 -0.01 0.22 -0.04 2.70 2.88 1qtnA1 HIS 304 H 0.23 0.24 0.08 -0.55 8.41 8.41 1qtnA1 HIS 304 HA 0.10 0.15 0.80 -0.75 4.63 4.92 1qtnA1 HIS 304 HB2 0.06 0.06 -0.26 -0.04 3.26 3.08 1qtnA1 HIS 304 HB3 0.08 0.04 0.05 -0.04 3.20 3.32 1qtnA1 HIS 304 HD2 0.06 0.22 -0.16 -0.04 6.97 7.04 1qtnA1 HIS 304 HE1 0.24 -0.11 -0.04 -0.04 7.75 7.80 1qtnA1 SER 305 H 0.07 -0.00 -0.25 -0.55 8.46 7.73 1qtnA1 SER 305 HA 0.06 0.25 0.37 -0.75 4.49 4.41 1qtnA1 SER 305 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 1qtnA1 SER 305 HB3 0.04 0.00 0.12 -0.04 3.93 4.05 1qtnA1 ASN 306 H 0.02 0.03 -0.34 -0.55 8.53 7.70 1qtnA1 ASN 306 HA 0.00 0.17 0.71 -0.75 4.76 4.89 1qtnA1 ASN 306 HB2 -0.02 -0.00 -0.02 -0.04 2.88 2.80 1qtnA1 ASN 306 HB3 -0.02 0.01 0.13 -0.04 2.79 2.87 1qtnA1 ASN 306 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 1qtnA1 ASN 306 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.71 1qtnA1 MET 307 H 0.04 0.54 -0.38 -0.55 8.47 8.12 1qtnA1 MET 307 HA -0.05 0.18 0.78 -0.75 4.52 4.67 1qtnA1 MET 307 HB2 0.13 0.13 0.07 -0.04 2.15 2.44 1qtnA1 MET 307 HB3 0.02 0.09 0.21 -0.04 2.03 2.31 1qtnA1 MET 307 HG2 -0.01 -0.12 -0.07 -0.04 2.63 2.38 1qtnA1 MET 307 HG3 -0.03 -0.09 0.03 -0.04 2.56 2.43 1qtnA1 MET 307 HE3 -0.64 -0.03 -0.10 -0.04 2.10 1.29 1qtnA1 ASP 308 H -0.05 0.55 0.36 -0.55 8.40 8.72 1qtnA1 ASP 308 HA 0.02 0.19 0.90 -0.75 4.63 4.99 1qtnA1 ASP 308 HB2 -0.04 -0.02 0.21 -0.04 2.71 2.83 1qtnA1 ASP 308 HB3 0.02 0.25 0.21 -0.04 2.70 3.14 1qtnA1 CYS 309 H 0.04 0.35 0.27 -0.55 8.50 8.61 1qtnA1 CYS 309 HA 0.03 0.28 0.72 -0.75 4.58 4.85 1qtnA1 CYS 309 HB2 0.09 0.05 -0.34 -0.04 2.97 2.72 1qtnA1 CYS 309 HB3 0.23 -0.08 -0.23 -0.04 2.97 2.85 1qtnA1 PHE 310 H 0.06 0.55 0.30 -0.55 8.34 8.71 1qtnA1 PHE 310 HA 0.03 0.14 0.75 -0.75 4.62 4.79 1qtnA1 PHE 310 HB2 -0.11 0.06 -0.05 -0.04 3.15 3.01 1qtnA1 PHE 310 HB3 -0.21 0.00 0.11 -0.04 3.06 2.92 1qtnA1 PHE 310 HD2 -0.22 -0.06 -0.04 -0.04 7.28 6.92 1qtnA1 PHE 310 HE2 -0.82 -0.06 -0.13 -0.04 7.38 6.32 1qtnA1 PHE 310 HZ -0.48 -0.08 -0.12 -0.04 7.32 6.60 1qtnA1 ILE 311 H -0.69 0.68 0.32 -0.55 8.25 8.01 1qtnA1 ILE 311 HA -0.81 0.31 1.01 -0.75 4.18 3.93 1qtnA1 ILE 311 HB -0.79 -0.05 0.12 -0.04 1.89 1.12 1qtnA1 ILE 311 HG12 -0.52 0.03 -0.12 -0.04 1.49 0.84 1qtnA1 ILE 311 HG13 -0.53 -0.01 -0.40 -0.04 1.21 0.23 1qtnA1 ILE 311 HG23 -0.69 -0.02 -0.16 -0.04 0.93 0.02 1qtnA1 ILE 311 HD13 -1.38 -0.01 -0.14 -0.04 0.88 -0.69 1qtnA1 CYS 312 H -0.95 0.72 0.36 -0.55 8.50 8.09 1qtnA1 CYS 312 HA -0.53 0.11 0.83 -0.75 4.58 4.23 1qtnA1 CYS 312 HB2 -0.82 0.06 -0.11 -0.04 2.97 2.05 1qtnA1 CYS 312 HB3 -1.07 -0.01 0.07 -0.04 2.97 1.91 1qtnA1 CYS 313 H -0.19 0.76 0.21 -0.55 8.50 8.74 1qtnA1 CYS 313 HA 0.03 0.22 1.02 -0.75 4.58 5.09 1qtnA1 CYS 313 HB2 -0.04 -0.03 0.22 -0.04 2.97 3.08 1qtnA1 CYS 313 HB3 0.02 -0.02 -0.01 -0.04 2.97 2.92 1qtnA1 ILE 314 H 0.07 0.75 0.38 -0.55 8.25 8.90 1qtnA1 ILE 314 HA 0.05 0.15 1.08 -0.75 4.18 4.70 1qtnA1 ILE 314 HB 0.08 -0.02 0.13 -0.04 1.89 2.03 1qtnA1 ILE 314 HG12 0.07 0.00 -0.19 -0.04 1.49 1.33 1qtnA1 ILE 314 HG13 0.10 0.03 -0.31 -0.04 1.21 0.99 1qtnA1 ILE 314 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1qtnA1 ILE 314 HD13 0.11 -0.00 -0.13 -0.04 0.88 0.81 1qtnA1 LEU 315 H 0.05 0.77 0.34 -0.55 8.37 8.98 1qtnA1 LEU 315 HA 0.04 0.28 1.01 -0.75 4.35 4.92 1qtnA1 LEU 315 HB2 0.05 -0.19 0.38 -0.04 1.64 1.83 1qtnA1 LEU 315 HB3 0.03 0.01 0.16 -0.04 1.64 1.80 1qtnA1 LEU 315 HG 0.03 0.07 -0.15 -0.04 1.64 1.54 1qtnA1 LEU 315 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1qtnA1 LEU 315 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72 1qtnA1 SER 316 H 0.03 0.82 0.41 -0.55 8.46 9.18 1qtnA1 SER 316 HA 0.13 0.07 0.71 -0.75 4.49 4.65 1qtnA1 SER 316 HB2 0.13 -0.05 -0.32 -0.04 3.95 3.66 1qtnA1 SER 316 HB3 0.14 0.07 0.01 -0.04 3.93 4.11 1qtnA1 HIS 317 H 0.13 0.10 0.18 -0.55 8.41 8.27 1qtnA1 HIS 317 HA -0.03 0.08 0.93 -0.75 4.63 4.86 1qtnA1 HIS 317 HB2 -0.20 -0.02 0.10 -0.04 3.26 3.10 1qtnA1 HIS 317 HB3 0.03 0.05 0.12 -0.04 3.20 3.35 1qtnA1 HIS 317 HD2 -2.31 -0.05 -0.03 -0.04 6.97 4.53 1qtnA1 HIS 317 HE1 -0.17 0.01 0.02 -0.04 7.75 7.57 1qtnA1 GLY 318 H 0.21 0.21 0.28 -0.55 8.43 8.58 1qtnA1 GLY 318 HA2 -0.12 -0.10 0.28 -0.51 4.01 3.56 1qtnA1 GLY 318 HA3 0.01 0.32 0.55 -0.51 4.01 4.38 1qtnA1 ASP 319 H -0.15 0.50 0.10 -0.55 8.40 8.30 1qtnA1 ASP 319 HA -0.01 0.00 0.29 -0.75 4.63 4.15 1qtnA1 ASP 319 HB2 -0.01 0.03 -0.32 -0.04 2.71 2.36 1qtnA1 ASP 319 HB3 -0.11 0.06 -0.16 -0.04 2.70 2.44 1qtnA1 LYS 320 H -0.03 0.09 -0.01 -0.55 8.42 7.92 1qtnA1 LYS 320 HA -0.02 0.13 0.33 -0.75 4.32 4.00 1qtnA1 LYS 320 HB2 -0.02 -0.04 0.18 -0.04 1.87 1.95 1qtnA1 LYS 320 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 1qtnA1 LYS 320 HG2 -0.01 0.13 0.17 -0.04 1.46 1.71 1qtnA1 LYS 320 HG3 -0.02 -0.11 0.17 -0.04 1.46 1.47 1qtnA1 LYS 320 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 1qtnA1 LYS 320 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 1qtnA1 LYS 320 HE2 -0.01 -0.06 0.09 -0.04 2.99 2.96 1qtnA1 LYS 320 HE3 -0.01 -0.00 0.05 -0.04 2.99 2.99 1qtnA1 GLY 321 H -0.02 0.16 0.28 -0.55 8.43 8.31 1qtnA1 GLY 321 HA2 -0.01 -0.00 0.43 -0.51 4.01 3.93 1qtnA1 GLY 321 HA3 -0.01 0.06 0.46 -0.51 4.01 4.00 1qtnA1 ILE 322 H -0.06 0.65 -0.19 -0.55 8.25 8.09 1qtnA1 ILE 322 HA -0.04 0.11 1.12 -0.75 4.18 4.62 1qtnA1 ILE 322 HB -0.14 -0.01 -0.19 -0.04 1.89 1.51 1qtnA1 ILE 322 HG12 -0.21 0.03 -0.29 -0.04 1.49 0.98 1qtnA1 ILE 322 HG13 -0.20 -0.05 -0.36 -0.04 1.21 0.56 1qtnA1 ILE 322 HG23 -0.05 0.03 -0.32 -0.04 0.93 0.55 1qtnA1 ILE 322 HD13 -0.77 -0.02 -0.55 -0.04 0.88 -0.49 1qtnA1 ILE 323 H -0.06 0.59 0.28 -0.55 8.25 8.52 1qtnA1 ILE 323 HA -0.06 0.21 0.98 -0.75 4.18 4.56 1qtnA1 ILE 323 HB 0.06 0.11 0.08 -0.04 1.89 2.10 1qtnA1 ILE 323 HG12 0.04 0.00 -0.11 -0.04 1.49 1.38 1qtnA1 ILE 323 HG13 0.00 0.04 0.05 -0.04 1.21 1.26 1qtnA1 ILE 323 HG23 0.03 -0.00 -0.20 -0.04 0.93 0.72 1qtnA1 ILE 323 HD13 0.02 -0.03 -0.36 -0.04 0.88 0.48 1qtnA1 TYR 324 H 0.18 0.71 0.16 -0.55 8.29 8.79 1qtnA1 TYR 324 HA 0.07 0.27 0.88 -0.75 4.56 5.03 1qtnA1 TYR 324 HB2 0.21 -0.06 -0.05 -0.04 3.06 3.12 1qtnA1 TYR 324 HB3 0.24 0.10 -0.09 -0.04 2.98 3.19 1qtnA1 TYR 324 HD2 0.05 0.01 -0.42 -0.04 7.15 6.75 1qtnA1 TYR 324 HE2 -0.02 0.07 -0.25 -0.04 6.85 6.62 1qtnA1 GLY 325 H 0.16 0.45 0.15 -0.55 8.43 8.63 1qtnA1 GLY 325 HA2 0.04 0.33 0.70 -0.51 4.01 4.57 1qtnA1 GLY 325 HA3 0.01 -0.30 0.36 -0.51 4.01 3.57 1qtnA1 THR 326 H -0.14 0.54 0.06 -0.55 8.28 8.19 1qtnA1 THR 326 HA -0.97 0.13 0.33 -0.75 4.39 3.13 1qtnA1 THR 326 HB -0.35 0.20 0.09 -0.04 4.32 4.22 1qtnA1 THR 326 HG23 -0.43 0.00 -0.06 -0.04 1.22 0.69 1qtnA1 ASP 327 H -0.05 -0.09 -0.38 -0.55 8.40 7.34 1qtnA1 ASP 327 HA -0.02 0.12 0.46 -0.75 4.63 4.43 1qtnA1 ASP 327 HB2 0.00 0.16 0.05 -0.04 2.71 2.89 1qtnA1 ASP 327 HB3 -0.02 0.03 0.03 -0.04 2.70 2.69 1qtnA1 GLY 328 H 0.09 0.54 -0.37 -0.55 8.43 8.14 1qtnA1 GLY 328 HA2 -0.00 0.06 0.25 -0.51 4.01 3.81 1qtnA1 GLY 328 HA3 -0.00 0.14 0.47 -0.51 4.01 4.11 1qtnA1 GLN 329 H 0.08 -0.19 -0.41 -0.55 8.47 7.41 1qtnA1 GLN 329 HA 0.11 0.21 0.64 -0.75 4.36 4.58 1qtnA1 GLN 329 HB2 0.04 -0.29 0.07 -0.04 2.15 1.92 1qtnA1 GLN 329 HB3 0.05 0.13 0.09 -0.04 2.02 2.24 1qtnA1 GLN 329 HG2 0.04 0.01 -0.11 -0.04 2.40 2.29 1qtnA1 GLN 329 HG3 0.03 -0.03 -0.00 -0.04 2.39 2.35 1qtnA1 GLN 329 HE21 0.05 0.06 0.02 -0.04 6.97 7.05 1qtnA1 GLN 329 HE22 0.05 -0.02 0.04 -0.04 7.69 7.72 1qtnA1 GLU 330 H 0.07 0.18 0.14 -0.55 8.60 8.45 1qtnA1 GLU 330 HA -0.05 0.26 0.85 -0.75 4.29 4.60 1qtnA1 GLU 330 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.05 1qtnA1 GLU 330 HB3 -0.08 0.02 -0.17 -0.04 1.99 1.72 1qtnA1 GLU 330 HG2 -0.15 0.03 -0.21 -0.04 2.34 1.96 1qtnA1 GLU 330 HG3 0.10 -0.00 -0.08 -0.04 2.34 2.31 1qtnA1 ALA 331 H -0.05 0.72 0.22 -0.55 8.40 8.73 1qtnA1 ALA 331 HA 0.11 0.20 0.80 -0.75 4.34 4.70 1qtnA1 ALA 331 HB3 -0.06 -0.00 -0.05 -0.04 1.41 1.26 1qtnA1 PRO 332 HA 0.02 0.26 0.71 -0.51 4.44 4.92 1qtnA1 PRO 332 HB2 0.09 -0.22 0.04 -0.04 2.28 2.15 1qtnA1 PRO 332 HB3 0.06 0.11 0.12 -0.04 2.02 2.26 1qtnA1 PRO 332 HG2 0.07 0.07 0.06 -0.04 2.03 2.18 1qtnA1 PRO 332 HG3 0.04 0.09 0.02 -0.04 2.03 2.14 1qtnA1 PRO 332 HD2 0.15 0.09 0.17 -0.04 3.68 4.05 1qtnA1 PRO 332 HD3 0.08 0.21 -0.02 -0.04 3.65 3.88 1qtnA1 ILE 333 H 0.02 0.69 0.36 -0.55 8.25 8.77 1qtnA1 ILE 333 HA 0.01 0.07 0.33 -0.75 4.18 3.83 1qtnA1 ILE 333 HB 0.01 0.03 0.11 -0.04 1.89 2.01 1qtnA1 ILE 333 HG12 0.01 0.00 -0.11 -0.04 1.49 1.35 1qtnA1 ILE 333 HG13 0.00 -0.02 -0.14 -0.04 1.21 1.00 1qtnA1 ILE 333 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 1qtnA1 ILE 333 HD13 0.01 0.01 -0.16 -0.04 0.88 0.70 1qtnA1 TYR 334 H 0.13 0.15 -0.14 -0.55 8.29 7.87 1qtnA1 TYR 334 HA -0.07 0.07 0.43 -0.75 4.56 4.24 1qtnA1 TYR 334 HB2 -0.04 0.03 0.08 -0.04 3.06 3.09 1qtnA1 TYR 334 HB3 -0.03 -0.01 0.01 -0.04 2.98 2.92 1qtnA1 TYR 334 HD2 -0.04 0.00 -0.10 -0.04 7.15 6.97 1qtnA1 TYR 334 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 1qtnA1 GLU 335 H 0.06 0.18 -0.35 -0.55 8.60 7.94 1qtnA1 GLU 335 HA -0.19 0.08 0.46 -0.75 4.29 3.89 1qtnA1 GLU 335 HB2 0.11 0.14 0.02 -0.04 2.09 2.32 1qtnA1 GLU 335 HB3 -0.10 0.01 0.02 -0.04 1.99 1.87 1qtnA1 GLU 335 HG2 0.09 -0.10 0.01 -0.04 2.34 2.30 1qtnA1 GLU 335 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 1qtnA1 LEU 336 H -0.02 0.31 -0.43 -0.55 8.37 7.69 1qtnA1 LEU 336 HA 0.13 0.12 0.60 -0.75 4.35 4.44 1qtnA1 LEU 336 HB2 -0.02 0.09 0.09 -0.04 1.64 1.77 1qtnA1 LEU 336 HB3 0.15 -0.01 -0.06 -0.04 1.64 1.68 1qtnA1 LEU 336 HG 0.11 0.11 -0.15 -0.04 1.64 1.67 1qtnA1 LEU 336 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 1qtnA1 LEU 336 HD23 0.23 -0.01 -0.20 -0.04 0.89 0.88 1qtnA1 THR 337 H -0.26 0.44 0.06 -0.55 8.28 7.97 1qtnA1 THR 337 HA -0.73 0.10 0.24 -0.75 4.39 3.24 1qtnA1 THR 337 HB -0.46 0.02 -0.02 -0.04 4.32 3.82 1qtnA1 THR 337 HG23 -0.87 0.02 -0.02 -0.04 1.22 0.31 1qtnA1 SER 338 H -0.42 0.50 -0.26 -0.55 8.46 7.74 1qtnA1 SER 338 HA -0.25 -0.01 0.32 -0.75 4.49 3.80 1qtnA1 SER 338 HB2 -0.43 -0.08 0.09 -0.04 3.95 3.49 1qtnA1 SER 338 HB3 -1.38 0.02 0.10 -0.04 3.93 2.63 1qtnA1 GLN 339 H -0.12 0.36 -0.69 -0.55 8.47 7.48 1qtnA1 GLN 339 HA -0.27 0.04 0.45 -0.75 4.36 3.84 1qtnA1 GLN 339 HB2 -0.36 0.09 -0.02 -0.04 2.15 1.82 1qtnA1 GLN 339 HB3 -0.47 -0.01 0.05 -0.04 2.02 1.55 1qtnA1 GLN 339 HG2 -0.07 0.21 0.07 -0.04 2.40 2.57 1qtnA1 GLN 339 HG3 -0.09 -0.10 -0.01 -0.04 2.39 2.14 1qtnA1 GLN 339 HE21 -0.21 -0.11 -0.06 -0.04 6.97 6.55 1qtnA1 GLN 339 HE22 -0.20 0.55 0.07 -0.04 7.69 8.07 1qtnA1 PHE 340 H 0.04 0.38 -0.43 -0.55 8.34 7.77 1qtnA1 PHE 340 HA -0.06 0.29 0.88 -0.75 4.62 4.97 1qtnA1 PHE 340 HB2 0.19 0.02 0.00 -0.04 3.15 3.32 1qtnA1 PHE 340 HB3 -0.03 0.01 0.07 -0.04 3.06 3.08 1qtnA1 PHE 340 HD2 -0.09 0.07 -0.11 -0.04 7.28 7.11 1qtnA1 PHE 340 HE2 -0.04 -0.02 -0.27 -0.04 7.38 7.02 1qtnA1 PHE 340 HZ 0.15 -0.04 -0.03 -0.04 7.32 7.37 1qtnA1 THR 341 H -0.05 0.24 -0.22 -0.55 8.28 7.71 1qtnA1 THR 341 HA 0.03 0.10 0.43 -0.75 4.39 4.20 1qtnA1 THR 341 HB 0.00 -0.11 0.14 -0.04 4.32 4.31 1qtnA1 THR 341 HG23 -0.03 0.04 0.07 -0.04 1.22 1.26 1qtnA1 GLY 342 H 0.02 0.11 0.13 -0.55 8.43 8.14 1qtnA1 GLY 342 HA2 0.01 0.25 0.19 -0.51 4.01 3.95 1qtnA1 GLY 342 HA3 0.02 -0.00 0.29 -0.51 4.01 3.80 1qtnA1 LEU 343 H -0.01 -0.00 -0.23 -0.55 8.37 7.58 1qtnA1 LEU 343 HA -0.01 0.13 0.53 -0.75 4.35 4.24 1qtnA1 LEU 343 HB2 -0.02 -0.04 -0.02 -0.04 1.64 1.52 1qtnA1 LEU 343 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.58 1qtnA1 LEU 343 HG -0.00 -0.08 -0.01 -0.04 1.64 1.50 1qtnA1 LEU 343 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1qtnA1 LEU 343 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 1qtnA1 LYS 344 H -0.05 0.00 -0.37 -0.55 8.42 7.45 1qtnA1 LYS 344 HA -0.07 0.06 0.57 -0.75 4.32 4.13 1qtnA1 LYS 344 HB2 -0.13 -0.01 -0.12 -0.04 1.87 1.56 1qtnA1 LYS 344 HB3 -0.17 0.09 0.03 -0.04 1.79 1.70 1qtnA1 LYS 344 HG2 -0.07 -0.03 -0.11 -0.04 1.46 1.21 1qtnA1 LYS 344 HG3 -0.08 -0.11 -0.03 -0.04 1.46 1.20 1qtnA1 LYS 344 HD2 -0.14 0.14 -0.01 -0.04 1.69 1.63 1qtnA1 LYS 344 HD3 -0.13 0.02 0.00 -0.04 1.68 1.53 1qtnA1 LYS 344 HE2 -0.06 -0.06 -0.04 -0.04 2.99 2.79 1qtnA1 LYS 344 HE3 -0.09 -0.04 -0.05 -0.04 2.99 2.77 1qtnA1 CYS 345 H -0.05 0.41 -0.38 -0.55 8.50 7.94 1qtnA1 CYS 345 HA -0.04 0.26 0.74 -0.75 4.58 4.79 1qtnA1 CYS 345 HB2 -0.15 0.11 -0.02 -0.04 2.97 2.87 1qtnA1 CYS 345 HB3 -0.03 0.01 0.07 -0.04 2.97 2.98 1qtnA1 PRO 346 HA 0.01 0.17 0.43 -0.51 4.44 4.54 1qtnA1 PRO 346 HB2 0.01 -0.03 0.03 -0.04 2.28 2.25 1qtnA1 PRO 346 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 1qtnA1 PRO 346 HG2 -0.00 -0.03 0.04 -0.04 2.03 2.00 1qtnA1 PRO 346 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 1qtnA1 PRO 346 HD2 -0.00 0.09 0.06 -0.04 3.68 3.78 1qtnA1 PRO 346 HD3 -0.03 0.21 -0.58 -0.04 3.65 3.22 1qtnA1 SER 347 H 0.04 0.19 -0.22 -0.55 8.46 7.93 1qtnA1 SER 347 HA 0.05 0.13 0.52 -0.75 4.49 4.43 1qtnA1 SER 347 HB2 0.10 -0.05 0.02 -0.04 3.95 3.99 1qtnA1 SER 347 HB3 0.07 0.01 0.10 -0.04 3.93 4.07 1qtnA1 LEU 348 H -0.00 0.45 -0.40 -0.55 8.37 7.87 1qtnA1 LEU 348 HA 0.01 0.24 0.69 -0.75 4.35 4.54 1qtnA1 LEU 348 HB2 -0.07 0.13 0.00 -0.04 1.64 1.67 1qtnA1 LEU 348 HB3 -0.04 -0.01 0.03 -0.04 1.64 1.58 1qtnA1 LEU 348 HG -0.41 -0.09 -0.24 -0.04 1.64 0.85 1qtnA1 LEU 348 HD13 -0.55 -0.01 -0.08 -0.04 0.93 0.24 1qtnA1 LEU 348 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.68 1qtnA1 ALA 349 H 0.02 0.47 -0.16 -0.55 8.40 8.18 1qtnA1 ALA 349 HA 0.03 -0.08 0.44 -0.75 4.34 3.97 1qtnA1 ALA 349 HB3 0.02 0.00 0.16 -0.04 1.41 1.55 1qtnA1 GLY 350 H 0.05 0.04 0.21 -0.55 8.43 8.19 1qtnA1 GLY 350 HA2 0.10 -0.09 0.37 -0.51 4.01 3.88 1qtnA1 GLY 350 HA3 0.08 0.08 0.54 -0.51 4.01 4.20 1qtnA1 LYS 351 H 0.03 0.53 -0.31 -0.55 8.42 8.12 1qtnA1 LYS 351 HA -0.01 0.14 0.90 -0.75 4.32 4.60 1qtnA1 LYS 351 HB2 0.00 0.00 -0.09 -0.04 1.87 1.74 1qtnA1 LYS 351 HB3 -0.01 0.19 -0.11 -0.04 1.79 1.82 1qtnA1 LYS 351 HG2 0.05 -0.04 -0.09 -0.04 1.46 1.34 1qtnA1 LYS 351 HG3 0.04 0.04 -0.41 -0.04 1.46 1.09 1qtnA1 LYS 351 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.57 1qtnA1 LYS 351 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 1qtnA1 LYS 351 HE2 0.04 -0.13 0.05 -0.04 2.99 2.91 1qtnA1 LYS 351 HE3 0.04 -0.09 -0.06 -0.04 2.99 2.84 1qtnA1 PRO 352 HA -0.25 -0.05 0.45 -0.51 4.44 4.08 1qtnA1 PRO 352 HB2 -0.22 -0.03 -0.05 -0.04 2.28 1.94 1qtnA1 PRO 352 HB3 -0.71 -0.03 0.09 -0.04 2.02 1.32 1qtnA1 PRO 352 HG2 -0.15 0.03 0.19 -0.04 2.03 2.07 1qtnA1 PRO 352 HG3 -0.46 -0.01 0.11 -0.04 2.03 1.63 1qtnA1 PRO 352 HD2 -0.14 0.49 0.40 -0.04 3.68 4.39 1qtnA1 PRO 352 HD3 -0.63 0.08 0.28 -0.04 3.65 3.34 1qtnA1 LYS 353 H -0.05 0.15 0.21 -0.55 8.42 8.18 1qtnA1 LYS 353 HA -0.03 0.26 0.95 -0.75 4.32 4.74 1qtnA1 LYS 353 HB2 0.15 -0.09 0.14 -0.04 1.87 2.04 1qtnA1 LYS 353 HB3 0.24 -0.04 -0.01 -0.04 1.79 1.93 1qtnA1 LYS 353 HG2 0.08 -0.01 -0.08 -0.04 1.46 1.41 1qtnA1 LYS 353 HG3 0.03 0.12 -0.45 -0.04 1.46 1.11 1qtnA1 LYS 353 HD2 0.19 -0.05 -0.02 -0.04 1.69 1.78 1qtnA1 LYS 353 HD3 0.06 0.04 -0.04 -0.04 1.68 1.70 1qtnA1 LYS 353 HE2 0.06 -0.14 0.04 -0.04 2.99 2.91 1qtnA1 LYS 353 HE3 0.08 -0.11 -0.01 -0.04 2.99 2.90 1qtnA1 VAL 354 H -0.37 0.75 0.34 -0.55 8.24 8.42 1qtnA1 VAL 354 HA -0.20 0.12 0.90 -0.75 4.13 4.19 1qtnA1 VAL 354 HB -0.45 -0.01 0.14 -0.04 2.12 1.76 1qtnA1 VAL 354 HG13 -0.70 -0.01 -0.14 -0.04 0.97 0.07 1qtnA1 VAL 354 HG23 -0.16 0.03 -0.21 -0.04 0.95 0.57 1qtnA1 PHE 355 H -0.09 0.23 0.18 -0.55 8.34 8.10 1qtnA1 PHE 355 HA -0.30 0.36 1.08 -0.75 4.62 5.00 1qtnA1 PHE 355 HB2 -0.13 -0.04 0.09 -0.04 3.15 3.04 1qtnA1 PHE 355 HB3 -0.10 -0.03 -0.07 -0.04 3.06 2.82 1qtnA1 PHE 355 HD2 -0.09 -0.02 -0.21 -0.04 7.28 6.92 1qtnA1 PHE 355 HE2 0.04 0.04 -0.21 -0.04 7.38 7.22 1qtnA1 PHE 355 HZ -0.07 0.08 -0.15 -0.04 7.32 7.13 1qtnA1 PHE 356 H -0.07 0.56 0.30 -0.55 8.34 8.58 1qtnA1 PHE 356 HA 0.02 0.15 0.87 -0.75 4.62 4.90 1qtnA1 PHE 356 HB2 -0.06 -0.05 0.13 -0.04 3.15 3.13 1qtnA1 PHE 356 HB3 -0.01 0.00 -0.01 -0.04 3.06 3.00 1qtnA1 PHE 356 HD2 -0.09 -0.01 -0.06 -0.04 7.28 7.08 1qtnA1 PHE 356 HE2 -0.05 0.02 -0.08 -0.04 7.38 7.23 1qtnA1 PHE 356 HZ 0.05 0.03 -0.08 -0.04 7.32 7.28 1qtnA1 ILE 357 H 0.15 0.24 0.07 -0.55 8.25 8.16 1qtnA1 ILE 357 HA 0.09 0.22 1.05 -0.75 4.18 4.78 1qtnA1 ILE 357 HB 0.06 0.00 0.12 -0.04 1.89 2.03 1qtnA1 ILE 357 HG12 0.09 -0.03 -0.32 -0.04 1.49 1.19 1qtnA1 ILE 357 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.10 1qtnA1 ILE 357 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.71 1qtnA1 ILE 357 HD13 0.10 0.03 -0.17 -0.04 0.88 0.79 1qtnA1 GLN 358 H 0.06 0.74 0.25 -0.55 8.47 8.98 1qtnA1 GLN 358 HA 0.04 0.13 0.87 -0.75 4.36 4.64 1qtnA1 GLN 358 HB2 0.02 -0.01 0.05 -0.04 2.15 2.18 1qtnA1 GLN 358 HB3 0.03 0.01 0.30 -0.04 2.02 2.32 1qtnA1 GLN 358 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 1qtnA1 GLN 358 HG3 0.00 -0.05 0.01 -0.04 2.39 2.31 1qtnA1 GLN 358 HE21 0.01 0.01 -0.09 -0.04 6.97 6.85 1qtnA1 GLN 358 HE22 -0.01 -0.03 -0.21 -0.04 7.69 7.40 1qtnA1 ALA 359 H 0.03 0.41 0.10 -0.55 8.40 8.40 1qtnA1 ALA 359 HA 0.02 0.32 0.55 -0.75 4.34 4.47 1qtnA1 ALA 359 HB3 0.04 -0.03 -0.26 -0.04 1.41 1.13 1qtnA1 CYS 360 H 0.07 0.03 0.19 -0.55 8.50 8.25 1qtnA1 CYS 360 HA 0.02 0.14 0.78 -0.75 4.58 4.76 1qtnA1 CYS 360 HB2 0.06 0.00 0.18 -0.04 2.97 3.18 1qtnA1 CYS 360 HB3 0.01 0.12 0.20 -0.04 2.97 3.25 1qtnA1 GLN 361 H -0.00 0.20 0.08 -0.55 8.47 8.20 1qtnA1 GLN 361 HA -0.01 0.27 0.40 -0.75 4.36 4.27 1qtnA1 GLN 361 HB2 -0.00 0.04 0.05 -0.04 2.15 2.20 1qtnA1 GLN 361 HB3 -0.01 -0.11 0.14 -0.04 2.02 2.00 1qtnA1 GLN 361 HG2 0.01 0.09 -0.48 -0.04 2.40 1.98 1qtnA1 GLN 361 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 1qtnA1 GLN 361 HE21 -0.02 0.11 0.07 -0.04 6.97 7.08 1qtnA1 GLN 361 HE22 0.00 0.23 -0.11 -0.04 7.69 7.77 1qtnA1 GLY 362 H -0.01 0.32 -0.05 -0.55 8.43 8.15 1qtnA1 GLY 362 HA2 -0.02 0.01 0.37 -0.51 4.01 3.87 1qtnA1 GLY 362 HA3 -0.03 0.13 0.58 -0.51 4.01 4.18 1qtnA1 ASP 363 H -0.05 0.13 0.16 -0.55 8.40 8.09 1qtnA1 ASP 363 HA -0.13 0.26 0.93 -0.75 4.63 4.94 1qtnA1 ASP 363 HB2 -0.12 0.05 0.16 -0.04 2.71 2.76 1qtnA1 ASP 363 HB3 -0.07 0.00 -0.01 -0.04 2.70 2.58 1qtnA1 ASN 364 H -0.08 -0.01 -0.07 -0.55 8.53 7.82 1qtnA1 ASN 364 HA -0.13 0.13 0.64 -0.75 4.76 4.65 1qtnA1 ASN 364 HB2 -0.03 -0.03 -0.03 -0.04 2.88 2.75 1qtnA1 ASN 364 HB3 -0.01 0.12 -0.05 -0.04 2.79 2.81 1qtnA1 ASN 364 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1qtnA1 ASN 364 HD22 -0.02 0.07 0.01 -0.04 7.74 7.76 1qtnA1 TYR 365 H -0.00 0.14 0.16 -0.55 8.29 8.04 1qtnA1 TYR 365 HA 0.00 0.10 0.73 -0.75 4.56 4.64 1qtnA1 TYR 365 HB2 0.00 -0.04 0.12 -0.04 3.06 3.10 1qtnA1 TYR 365 HB3 0.00 0.09 -0.06 -0.04 2.98 2.97 1qtnA1 TYR 365 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 1qtnA1 TYR 365 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 1qtnA1 GLN 366 H 0.09 0.14 0.10 -0.55 8.47 8.25 1qtnA1 GLN 366 HA 0.04 -0.01 0.49 -0.75 4.36 4.12 1qtnA1 GLN 366 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 1qtnA1 GLN 366 HB3 0.05 -0.02 0.13 -0.04 2.02 2.13 1qtnA1 GLN 366 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.33 1qtnA1 GLN 366 HG3 0.03 0.24 -0.20 -0.04 2.39 2.41 1qtnA1 GLN 366 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 1qtnA1 GLN 366 HE22 0.02 0.06 -0.01 -0.04 7.69 7.72 1qtnA1 LYS 367 H 0.04 0.06 0.18 -0.55 8.42 8.14 1qtnA1 LYS 367 HA 0.03 0.09 0.49 -0.75 4.32 4.17 1qtnA1 LYS 367 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 1qtnA1 LYS 367 HB3 0.02 0.08 0.09 -0.04 1.79 1.94 1qtnA1 LYS 367 HG2 0.03 -0.00 0.03 -0.04 1.46 1.47 1qtnA1 LYS 367 HG3 0.04 0.06 0.06 -0.04 1.46 1.58 1qtnA1 LYS 367 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1qtnA1 LYS 367 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1qtnA1 LYS 367 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1qtnA1 LYS 367 HE3 0.03 -0.00 0.02 -0.04 2.99 3.00 1qtnA1 GLY 368 H 0.01 0.10 0.17 -0.55 8.43 8.16 1qtnA1 GLY 368 HA2 0.01 0.17 0.80 -0.51 4.01 4.48 1qtnA1 GLY 368 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 1qtnA1 ILE 369 H 0.01 0.24 0.16 -0.55 8.25 8.11 1qtnA1 ILE 369 HA 0.00 0.18 0.75 -0.75 4.18 4.36 1qtnA1 ILE 369 HB 0.00 0.09 0.00 -0.04 1.89 1.95 1qtnA1 ILE 369 HG12 0.01 -0.04 0.03 -0.04 1.49 1.44 1qtnA1 ILE 369 HG13 0.01 -0.00 -0.09 -0.04 1.21 1.08 1qtnA1 ILE 369 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.71 1qtnA1 ILE 369 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 1qtnA1 PRO 370 HA 0.00 0.07 0.64 -0.51 4.44 4.64 1qtnA1 PRO 370 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 1qtnA1 PRO 370 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1qtnA1 PRO 370 HG2 0.00 0.03 0.12 -0.04 2.03 2.13 1qtnA1 PRO 370 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1qtnA1 PRO 370 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 1qtnA1 PRO 370 HD3 0.00 0.14 0.13 -0.04 3.65 3.88 1qtnA1 VAL 371 H 0.00 0.24 0.23 -0.55 8.24 8.16 1qtnA1 VAL 371 HA 0.00 0.13 0.65 -0.75 4.13 4.17 1qtnA1 VAL 371 HB 0.00 0.00 0.12 -0.04 2.12 2.20 1qtnA1 VAL 371 HG13 0.00 -0.00 -0.22 -0.04 0.97 0.71 1qtnA1 VAL 371 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 1qtnA1 GLU 372 H 0.00 0.10 0.11 -0.55 8.60 8.27 1qtnA1 GLU 372 HA 0.00 0.07 0.60 -0.75 4.29 4.21 1qtnA1 GLU 372 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 1qtnA1 GLU 372 HB3 0.00 0.11 0.00 -0.04 1.99 2.06 1qtnA1 GLU 372 HG2 0.00 0.01 0.08 -0.04 2.34 2.38 1qtnA1 GLU 372 HG3 0.00 -0.02 0.00 -0.04 2.34 2.29 1qtnA1 THR 373 H 0.00 0.09 0.16 -0.55 8.28 7.98 1qtnA1 THR 373 HA 0.00 0.06 0.55 -0.75 4.39 4.26 1qtnA1 THR 373 HB -0.00 -0.00 0.07 -0.04 4.32 4.34 1qtnA1 THR 373 HG23 -0.00 0.05 -0.02 -0.04 1.22 1.20 1qtnA1 ASP 374 H 0.00 0.09 0.07 -0.55 8.40 8.01 1qtnA1 ASP 374 HA 0.00 0.13 0.19 -0.75 4.63 4.20 1qtnA1 ASP 374 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1qtnA1 ASP 374 HB3 0.00 0.03 0.06 -0.04 2.70 2.75