============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 4 1.000 5.444 15.399 28.639 -99.200 -91.000 TRP 9 1.040 8.099 23.026 32.567 -99.200 -91.000 TRP6 9 1.020 10.328 22.796 33.316 -99.200 -91.000 PHE 19 1.000 -7.710 25.872 23.135 -99.200 -91.000 HIS 21 0.900 -5.631 28.162 32.564 -99.200 -91.000 TRP 22 1.040 2.452 27.519 34.494 -99.200 -91.000 TRP6 22 1.020 3.320 25.409 35.100 -99.200 -91.000 PHE 37 1.000 -4.035 19.557 26.393 -99.200 -91.000 TYR 45 0.840 2.825 22.443 21.873 -99.200 -91.000 PHE 46 1.000 2.948 16.140 23.198 -99.200 -91.000 HIS 48 0.900 1.850 8.525 19.054 -99.200 -91.000 PHE 51 1.000 -6.119 14.667 28.921 -99.200 -91.000 PHE 54 1.000 -0.462 16.496 28.118 -99.200 -91.000 TYR 60 0.840 9.188 12.134 31.223 -99.200 -91.000 TRP 62 1.040 4.318 17.672 36.002 -99.200 -91.000 TRP6 62 1.020 3.667 19.736 36.960 -99.200 -91.000 HIS 63 0.900 1.841 11.144 39.403 -99.200 -91.000 TRP 69 1.040 -8.817 15.170 32.719 -99.200 -91.000 TRP6 69 1.020 -7.657 13.183 33.277 -99.200 -91.000 PHE 71 1.000 -3.139 16.263 34.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fylB1 ARG 194 HA -0.02 -0.00 0.24 -0.75 4.34 3.80 1fylB1 ARG 194 HB2 0.04 -0.04 0.05 -0.04 1.90 1.91 1fylB1 ARG 194 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.70 1fylB1 ARG 194 HG2 -0.21 0.02 -0.08 -0.04 1.67 1.36 1fylB1 ARG 194 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 1fylB1 ARG 194 HD2 0.21 -0.02 -0.05 -0.04 3.22 3.32 1fylB1 ARG 194 HD3 0.24 0.02 -0.03 -0.04 3.22 3.41 1fylB1 PRO 195 HA -0.07 0.04 0.45 -0.51 4.44 4.34 1fylB1 PRO 195 HB2 -0.58 -0.12 0.05 -0.04 2.28 1.59 1fylB1 PRO 195 HB3 -0.09 0.07 0.15 -0.04 2.02 2.10 1fylB1 PRO 195 HG2 -0.38 -0.03 0.11 -0.04 2.03 1.69 1fylB1 PRO 195 HG3 -0.10 0.12 0.11 -0.04 2.03 2.12 1fylB1 PRO 195 HD2 -0.07 0.12 0.19 -0.04 3.68 3.88 1fylB1 PRO 195 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 1fylB1 ALA 196 H -0.06 0.14 0.20 -0.55 8.40 8.13 1fylB1 ALA 196 HA -0.08 0.13 0.42 -0.75 4.34 4.06 1fylB1 ALA 196 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1fylB1 PHE 197 H -0.06 0.10 -0.11 -0.55 8.34 7.72 1fylB1 PHE 197 HA -0.03 0.05 0.34 -0.75 4.62 4.23 1fylB1 PHE 197 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.15 1fylB1 PHE 197 HB3 -0.61 0.03 0.05 -0.04 3.06 2.49 1fylB1 PHE 197 HD2 0.04 0.01 -0.11 -0.04 7.28 7.18 1fylB1 PHE 197 HE2 -0.09 0.02 -0.14 -0.04 7.38 7.13 1fylB1 PHE 197 HZ -0.58 0.01 -0.10 -0.04 7.32 6.61 1fylB1 VAL 198 H -0.41 0.15 -0.32 -0.55 8.24 7.11 1fylB1 VAL 198 HA -0.73 0.05 0.29 -0.75 4.13 2.98 1fylB1 VAL 198 HB -0.52 0.18 0.05 -0.04 2.12 1.79 1fylB1 VAL 198 HG13 -1.56 -0.00 -0.17 -0.04 0.97 -0.81 1fylB1 VAL 198 HG23 -0.26 -0.00 0.04 -0.04 0.95 0.69 1fylB1 ASN 199 H -0.36 0.31 -0.23 -0.55 8.53 7.71 1fylB1 ASN 199 HA -0.11 -0.01 0.36 -0.75 4.76 4.25 1fylB1 ASN 199 HB2 -0.10 0.13 0.17 -0.04 2.88 3.03 1fylB1 ASN 199 HB3 -0.01 -0.05 -0.00 -0.04 2.79 2.68 1fylB1 ASN 199 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1fylB1 ASN 199 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.64 1fylB1 LYS 200 H -0.23 0.51 -0.15 -0.55 8.42 8.00 1fylB1 LYS 200 HA -0.07 -0.03 0.45 -0.75 4.32 3.92 1fylB1 LYS 200 HB2 -0.09 0.03 0.13 -0.04 1.87 1.91 1fylB1 LYS 200 HB3 -0.18 0.01 0.03 -0.04 1.79 1.61 1fylB1 LYS 200 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 1fylB1 LYS 200 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.41 1fylB1 LYS 200 HD2 0.11 -0.07 -0.05 -0.04 1.69 1.64 1fylB1 LYS 200 HD3 0.21 -0.04 -0.04 -0.04 1.68 1.77 1fylB1 LYS 200 HE2 -0.12 0.08 0.07 -0.04 2.99 2.97 1fylB1 LYS 200 HE3 0.00 -0.07 0.02 -0.04 2.99 2.91 1fylB1 LEU 201 H -0.68 0.70 0.03 -0.55 8.37 7.87 1fylB1 LEU 201 HA -0.31 -0.02 0.30 -0.75 4.35 3.56 1fylB1 LEU 201 HB2 -1.01 -0.08 0.00 -0.04 1.64 0.52 1fylB1 LEU 201 HB3 -0.74 0.07 0.06 -0.04 1.64 0.99 1fylB1 LEU 201 HG -0.35 0.05 -0.25 -0.04 1.64 1.05 1fylB1 LEU 201 HD13 -0.21 -0.02 -0.07 -0.04 0.93 0.58 1fylB1 LEU 201 HD23 -0.77 -0.01 -0.12 -0.04 0.89 -0.05 1fylB1 TRP 202 H -0.18 0.47 -0.34 -0.55 7.97 7.38 1fylB1 TRP 202 HA -0.02 0.00 0.45 -0.75 4.62 4.30 1fylB1 TRP 202 HB2 0.00 0.13 0.15 -0.04 3.23 3.48 1fylB1 TRP 202 HB3 0.10 -0.10 -0.03 -0.04 3.23 3.15 1fylB1 TRP 202 HD1 0.10 0.01 -0.18 -0.04 7.22 7.11 1fylB1 TRP 202 HE1 0.45 -0.02 -0.07 -0.04 10.20 10.51 1fylB1 TRP 202 HE3 0.05 -0.01 -0.06 -0.04 7.59 7.53 1fylB1 TRP 202 HZ2 0.25 -0.00 -0.04 -0.04 7.44 7.61 1fylB1 TRP 202 HZ3 0.05 -0.03 -0.06 -0.04 7.13 7.05 1fylB1 TRP 202 HH2 0.09 -0.02 -0.04 -0.04 7.19 7.18 1fylB1 SER 203 H 0.14 0.50 -0.01 -0.55 8.46 8.54 1fylB1 SER 203 HA 0.12 -0.06 0.24 -0.75 4.49 4.03 1fylB1 SER 203 HB2 0.10 -0.11 0.11 -0.04 3.95 4.00 1fylB1 SER 203 HB3 0.09 0.04 0.13 -0.04 3.93 4.16 1fylB1 VAL 205 HA -0.22 -0.07 0.19 -0.75 4.13 3.29 1fylB1 VAL 205 HB -0.42 0.05 0.05 -0.04 2.12 1.76 1fylB1 VAL 205 HG13 -1.49 -0.05 -0.22 -0.04 0.97 -0.83 1fylB1 VAL 205 HG23 -0.48 0.06 -0.01 -0.04 0.95 0.48 1fylB1 ASN 206 H 0.05 0.77 -0.61 -0.55 8.53 8.19 1fylB1 ASN 206 HA 0.15 0.03 0.65 -0.75 4.76 4.84 1fylB1 ASN 206 HB2 0.13 0.08 0.01 -0.04 2.88 3.06 1fylB1 ASN 206 HB3 0.13 -0.14 0.04 -0.04 2.79 2.78 1fylB1 ASN 206 HD21 0.19 -0.08 -0.06 -0.04 7.03 7.03 1fylB1 ASN 206 HD22 0.18 -0.02 -0.20 -0.04 7.74 7.67 1fylB1 ASP 207 H 0.05 0.51 0.28 -0.55 8.40 8.69 1fylB1 ASP 207 HA 0.07 -0.04 0.57 -0.75 4.63 4.47 1fylB1 ASP 207 HB2 0.09 0.41 0.20 -0.04 2.71 3.37 1fylB1 ASP 207 HB3 0.10 -0.06 0.11 -0.04 2.70 2.80 1fylB1 LYS 208 H 0.05 0.17 0.27 -0.55 8.42 8.36 1fylB1 LYS 208 HA 0.05 0.13 0.40 -0.75 4.32 4.14 1fylB1 LYS 208 HB2 0.03 0.00 0.16 -0.04 1.87 2.02 1fylB1 LYS 208 HB3 0.04 0.07 0.20 -0.04 1.79 2.06 1fylB1 LYS 208 HG2 0.03 -0.04 0.04 -0.04 1.46 1.46 1fylB1 LYS 208 HG3 0.03 0.01 -0.27 -0.04 1.46 1.18 1fylB1 LYS 208 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1fylB1 LYS 208 HD3 0.02 0.02 0.04 -0.04 1.68 1.73 1fylB1 LYS 208 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1fylB1 LYS 208 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1fylB1 SER 209 H 0.06 0.08 -0.40 -0.55 8.46 7.66 1fylB1 SER 209 HA 0.06 0.08 0.46 -0.75 4.49 4.34 1fylB1 SER 209 HB2 0.07 0.02 0.10 -0.04 3.95 4.09 1fylB1 SER 209 HB3 0.05 -0.04 0.06 -0.04 3.93 3.96 1fylB1 ASN 210 H 0.09 0.55 -0.38 -0.55 8.53 8.25 1fylB1 ASN 210 HA 0.31 0.12 0.83 -0.75 4.76 5.27 1fylB1 ASN 210 HB2 0.09 0.28 0.00 -0.04 2.88 3.21 1fylB1 ASN 210 HB3 0.18 -0.09 0.08 -0.04 2.79 2.92 1fylB1 ASN 210 HD21 0.27 -0.03 -0.14 -0.04 7.03 7.09 1fylB1 ASN 210 HD22 0.03 0.15 -0.17 -0.04 7.74 7.71 1fylB1 GLU 211 H 0.06 0.22 -0.14 -0.55 8.60 8.19 1fylB1 GLU 211 HA 0.10 0.26 0.34 -0.75 4.29 4.23 1fylB1 GLU 211 HB2 0.03 0.03 0.20 -0.04 2.09 2.31 1fylB1 GLU 211 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 1fylB1 GLU 211 HG2 0.02 0.05 0.08 -0.04 2.34 2.44 1fylB1 GLU 211 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1fylB1 LYS 212 H -0.18 0.11 -0.39 -0.55 8.42 7.40 1fylB1 LYS 212 HA -0.12 0.08 0.42 -0.75 4.32 3.94 1fylB1 LYS 212 HB2 -0.83 0.03 -0.01 -0.04 1.87 1.01 1fylB1 LYS 212 HB3 -0.62 -0.03 0.02 -0.04 1.79 1.11 1fylB1 LYS 212 HG2 -0.15 0.00 -0.01 -0.04 1.46 1.26 1fylB1 LYS 212 HG3 -0.16 0.00 -0.03 -0.04 1.46 1.23 1fylB1 LYS 212 HD2 -0.24 0.01 -0.02 -0.04 1.69 1.40 1fylB1 LYS 212 HD3 -0.13 -0.03 -0.01 -0.04 1.68 1.47 1fylB1 LYS 212 HE2 -0.07 0.04 -0.02 -0.04 2.99 2.90 1fylB1 LYS 212 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1fylB1 PHE 213 H -0.03 0.59 -0.16 -0.55 8.34 8.18 1fylB1 PHE 213 HA 0.08 0.08 0.96 -0.75 4.62 4.98 1fylB1 PHE 213 HB2 0.18 0.11 0.05 -0.04 3.15 3.45 1fylB1 PHE 213 HB3 0.22 -0.13 0.04 -0.04 3.06 3.15 1fylB1 PHE 213 HD2 0.07 0.02 -0.06 -0.04 7.28 7.27 1fylB1 PHE 213 HE2 0.03 0.03 -0.04 -0.04 7.38 7.36 1fylB1 PHE 213 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 1fylB1 ILE 214 H 0.14 0.55 0.10 -0.55 8.25 8.49 1fylB1 ILE 214 HA -0.20 0.33 0.83 -0.75 4.18 4.39 1fylB1 ILE 214 HB -0.06 -0.07 -0.19 -0.04 1.89 1.53 1fylB1 ILE 214 HG12 -0.24 0.04 -0.19 -0.04 1.49 1.05 1fylB1 ILE 214 HG13 -0.23 0.05 -0.06 -0.04 1.21 0.93 1fylB1 ILE 214 HG23 0.09 0.00 -0.04 -0.04 0.93 0.94 1fylB1 ILE 214 HD13 -0.22 -0.02 -0.11 -0.04 0.88 0.48 1fylB1 HIS 215 H -0.43 0.49 0.33 -0.55 8.41 8.26 1fylB1 HIS 215 HA -0.20 0.24 0.60 -0.75 4.63 4.51 1fylB1 HIS 215 HB2 0.03 -0.05 0.16 -0.04 3.26 3.36 1fylB1 HIS 215 HB3 -0.02 0.14 -0.02 -0.04 3.20 3.25 1fylB1 HIS 215 HD2 0.08 0.32 -0.29 -0.04 6.97 7.03 1fylB1 HIS 215 HE1 0.01 -0.05 -0.09 -0.04 7.75 7.57 1fylB1 TRP 216 H 0.15 0.16 0.16 -0.55 7.97 7.89 1fylB1 TRP 216 HA 0.11 0.19 0.67 -0.75 4.62 4.84 1fylB1 TRP 216 HB2 0.08 -0.02 0.07 -0.04 3.23 3.31 1fylB1 TRP 216 HB3 0.09 -0.06 0.17 -0.04 3.23 3.38 1fylB1 TRP 216 HD1 0.03 -0.01 0.00 -0.04 7.22 7.20 1fylB1 TRP 216 HE1 -0.03 0.01 -0.11 -0.04 10.20 10.03 1fylB1 TRP 216 HE3 0.15 0.08 -0.22 -0.04 7.59 7.57 1fylB1 TRP 216 HZ2 -0.15 -0.00 -0.06 -0.04 7.44 7.18 1fylB1 TRP 216 HZ3 0.32 -0.02 -0.21 -0.04 7.13 7.17 1fylB1 TRP 216 HH2 0.22 -0.02 -0.10 -0.04 7.19 7.25 1fylB1 SER 217 H 0.43 0.38 0.26 -0.55 8.46 8.98 1fylB1 SER 217 HA 0.24 0.18 0.58 -0.75 4.49 4.75 1fylB1 SER 217 HB2 0.15 -0.04 0.12 -0.04 3.95 4.14 1fylB1 SER 217 HB3 0.20 0.12 0.02 -0.04 3.93 4.23 1fylB1 THR 218 H 0.11 0.17 0.14 -0.55 8.28 8.16 1fylB1 THR 218 HA 0.07 0.16 0.33 -0.75 4.39 4.20 1fylB1 THR 218 HB 0.04 0.04 0.00 -0.04 4.32 4.36 1fylB1 THR 218 HG23 0.03 0.02 0.06 -0.04 1.22 1.29 1fylB1 SER 219 H 0.10 -0.07 -0.45 -0.55 8.46 7.49 1fylB1 SER 219 HA 0.02 0.23 0.66 -0.75 4.49 4.64 1fylB1 SER 219 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 1fylB1 SER 219 HB3 0.05 0.01 0.02 -0.04 3.93 3.97 1fylB1 GLY 220 H 0.13 0.55 -0.30 -0.55 8.43 8.26 1fylB1 GLY 220 HA2 0.14 0.05 0.34 -0.51 4.01 4.03 1fylB1 GLY 220 HA3 -0.15 0.11 0.33 -0.51 4.01 3.79 1fylB1 GLU 221 H 0.11 -0.12 -0.78 -0.55 8.60 7.27 1fylB1 GLU 221 HA 0.11 0.15 0.46 -0.75 4.29 4.25 1fylB1 GLU 221 HB2 0.11 -0.11 0.01 -0.04 2.09 2.06 1fylB1 GLU 221 HB3 0.10 -0.01 0.01 -0.04 1.99 2.05 1fylB1 GLU 221 HG2 0.04 0.10 -0.02 -0.04 2.34 2.41 1fylB1 GLU 221 HG3 0.04 -0.03 0.00 -0.04 2.34 2.31 1fylB1 SER 222 H 0.31 -0.11 -0.11 -0.55 8.46 8.00 1fylB1 SER 222 HA 0.66 0.34 1.03 -0.75 4.49 5.76 1fylB1 SER 222 HB2 0.30 0.14 -0.08 -0.04 3.95 4.26 1fylB1 SER 222 HB3 0.25 -0.04 -0.20 -0.04 3.93 3.89 1fylB1 ILE 223 H 0.42 0.63 0.28 -0.55 8.25 9.03 1fylB1 ILE 223 HA -0.02 0.20 0.80 -0.75 4.18 4.41 1fylB1 ILE 223 HB 0.09 -0.08 0.11 -0.04 1.89 1.97 1fylB1 ILE 223 HG12 -1.00 0.07 -0.15 -0.04 1.49 0.37 1fylB1 ILE 223 HG13 -0.15 -0.06 -0.26 -0.04 1.21 0.70 1fylB1 ILE 223 HG23 -0.21 0.01 -0.25 -0.04 0.93 0.43 1fylB1 ILE 223 HD13 -1.16 0.01 -0.14 -0.04 0.88 -0.45 1fylB1 VAL 224 H -0.08 0.89 0.30 -0.55 8.24 8.79 1fylB1 VAL 224 HA 0.03 0.20 1.11 -0.75 4.13 4.71 1fylB1 VAL 224 HB -0.33 0.08 0.04 -0.04 2.12 1.87 1fylB1 VAL 224 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 1fylB1 VAL 224 HG23 0.11 -0.03 -0.19 -0.04 0.95 0.80 1fylB1 VAL 225 H 0.05 0.77 0.25 -0.55 8.24 8.76 1fylB1 VAL 225 HA -0.13 0.46 0.94 -0.75 4.13 4.64 1fylB1 VAL 225 HB 0.21 -0.12 0.22 -0.04 2.12 2.39 1fylB1 VAL 225 HG13 -0.18 -0.01 -0.10 -0.04 0.97 0.64 1fylB1 VAL 225 HG23 -0.15 0.01 -0.15 -0.04 0.95 0.62 1fylB1 PRO 226 HA 0.05 -0.01 0.44 -0.51 4.44 4.40 1fylB1 PRO 226 HB2 0.06 0.07 0.01 -0.04 2.28 2.39 1fylB1 PRO 226 HB3 0.07 -0.03 0.07 -0.04 2.02 2.08 1fylB1 PRO 226 HG2 0.11 0.14 -0.09 -0.04 2.03 2.15 1fylB1 PRO 226 HG3 0.04 -0.04 -0.07 -0.04 2.03 1.91 1fylB1 PRO 226 HD2 -0.03 0.31 -0.03 -0.04 3.68 3.89 1fylB1 PRO 226 HD3 -0.25 0.26 -0.45 -0.04 3.65 3.17 1fylB1 ASN 227 H 0.08 0.21 -0.34 -0.55 8.53 7.93 1fylB1 ASN 227 HA 0.07 0.26 0.82 -0.75 4.76 5.16 1fylB1 ASN 227 HB2 0.08 0.12 -0.19 -0.04 2.88 2.85 1fylB1 ASN 227 HB3 0.14 -0.02 0.15 -0.04 2.79 3.02 1fylB1 ASN 227 HD21 0.05 -0.03 0.05 -0.04 7.03 7.05 1fylB1 ASN 227 HD22 0.06 0.12 0.06 -0.04 7.74 7.93 1fylB1 ARG 228 H 0.03 0.82 0.27 -0.55 8.46 9.03 1fylB1 ARG 228 HA -0.28 0.05 0.44 -0.75 4.34 3.80 1fylB1 ARG 228 HB2 -0.37 0.14 0.11 -0.04 1.90 1.74 1fylB1 ARG 228 HB3 -0.14 -0.05 0.25 -0.04 1.80 1.82 1fylB1 ARG 228 HG2 -0.51 -0.06 -0.21 -0.04 1.67 0.85 1fylB1 ARG 228 HG3 -2.02 -0.04 0.02 -0.04 1.67 -0.40 1fylB1 ARG 228 HD2 -0.51 -0.10 -0.00 -0.04 3.22 2.56 1fylB1 ARG 228 HD3 -0.48 0.15 0.02 -0.04 3.22 2.88 1fylB1 GLU 229 H -0.04 0.14 -0.02 -0.55 8.60 8.13 1fylB1 GLU 229 HA -0.07 0.05 0.39 -0.75 4.29 3.91 1fylB1 GLU 229 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.17 1fylB1 GLU 229 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.96 1fylB1 GLU 229 HG2 -0.02 0.03 0.04 -0.04 2.34 2.36 1fylB1 GLU 229 HG3 -0.03 -0.02 0.07 -0.04 2.34 2.31 1fylB1 ARG 230 H 0.05 0.11 -0.17 -0.55 8.46 7.89 1fylB1 ARG 230 HA -0.02 0.04 0.47 -0.75 4.34 4.08 1fylB1 ARG 230 HB2 0.21 0.09 0.15 -0.04 1.90 2.31 1fylB1 ARG 230 HB3 0.33 0.04 -0.02 -0.04 1.80 2.10 1fylB1 ARG 230 HG2 0.09 -0.08 0.04 -0.04 1.67 1.68 1fylB1 ARG 230 HG3 0.19 0.06 0.03 -0.04 1.67 1.90 1fylB1 ARG 230 HD2 0.06 -0.01 0.07 -0.04 3.22 3.30 1fylB1 ARG 230 HD3 0.07 -0.02 0.00 -0.04 3.22 3.24 1fylB1 PHE 231 H 0.17 0.59 -0.03 -0.55 8.34 8.51 1fylB1 PHE 231 HA -0.18 -0.03 0.46 -0.75 4.62 4.11 1fylB1 PHE 231 HB2 0.04 0.12 0.12 -0.04 3.15 3.39 1fylB1 PHE 231 HB3 -0.09 0.08 0.20 -0.04 3.06 3.21 1fylB1 PHE 231 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.15 1fylB1 PHE 231 HE2 -0.39 0.01 -0.13 -0.04 7.38 6.83 1fylB1 PHE 231 HZ -1.25 0.03 -0.13 -0.04 7.32 5.94 1fylB1 VAL 232 H -0.02 0.66 -0.02 -0.55 8.24 8.31 1fylB1 VAL 232 HA -0.25 -0.03 0.42 -0.75 4.13 3.52 1fylB1 VAL 232 HB -0.08 0.08 0.19 -0.04 2.12 2.27 1fylB1 VAL 232 HG13 -0.04 0.03 0.01 -0.04 0.97 0.94 1fylB1 VAL 232 HG23 -0.03 0.01 0.05 -0.04 0.95 0.94 1fylB1 GLN 233 H -0.13 0.43 -0.11 -0.55 8.47 8.11 1fylB1 GLN 233 HA -0.12 0.09 0.59 -0.75 4.36 4.17 1fylB1 GLN 233 HB2 -0.09 0.13 0.20 -0.04 2.15 2.35 1fylB1 GLN 233 HB3 -0.12 -0.01 0.03 -0.04 2.02 1.89 1fylB1 GLN 233 HG2 -0.07 0.03 0.07 -0.04 2.40 2.39 1fylB1 GLN 233 HG3 -0.05 -0.06 0.03 -0.04 2.39 2.27 1fylB1 GLN 233 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.84 1fylB1 GLN 233 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.60 1fylB1 GLU 234 H -0.33 0.67 0.10 -0.55 8.60 8.49 1fylB1 GLU 234 HA -0.24 0.11 0.67 -0.75 4.29 4.07 1fylB1 GLU 234 HB2 -1.12 0.05 0.13 -0.04 2.09 1.11 1fylB1 GLU 234 HB3 -0.69 -0.02 -0.02 -0.04 1.99 1.22 1fylB1 GLU 234 HG2 -0.25 -0.06 0.01 -0.04 2.34 2.00 1fylB1 GLU 234 HG3 -0.46 -0.06 0.02 -0.04 2.34 1.80 1fylB1 VAL 235 H -0.48 0.29 0.12 -0.55 8.24 7.61 1fylB1 VAL 235 HA -0.14 0.15 0.76 -0.75 4.13 4.15 1fylB1 VAL 235 HB -0.62 0.05 0.16 -0.04 2.12 1.67 1fylB1 VAL 235 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 1fylB1 VAL 235 HG23 -0.05 -0.01 -0.01 -0.04 0.95 0.83 1fylB1 LEU 236 H -0.66 0.49 0.11 -0.55 8.37 7.76 1fylB1 LEU 236 HA -0.15 -0.03 0.31 -0.75 4.35 3.72 1fylB1 LEU 236 HB2 -0.29 0.40 0.20 -0.04 1.64 1.90 1fylB1 LEU 236 HB3 -0.03 -0.23 -0.04 -0.04 1.64 1.30 1fylB1 LEU 236 HG -1.37 0.05 -0.13 -0.04 1.64 0.14 1fylB1 LEU 236 HD13 -0.04 -0.03 -0.38 -0.04 0.93 0.44 1fylB1 LEU 236 HD23 -0.44 -0.02 -0.10 -0.04 0.89 0.29 1fylB1 PRO 237 HA -0.04 0.15 0.43 -0.51 4.44 4.47 1fylB1 PRO 237 HB2 -0.11 0.04 -0.09 -0.04 2.28 2.09 1fylB1 PRO 237 HB3 -0.07 -0.04 0.05 -0.04 2.02 1.92 1fylB1 PRO 237 HG2 -0.12 0.29 0.04 -0.04 2.03 2.21 1fylB1 PRO 237 HG3 -0.08 -0.02 0.06 -0.04 2.03 1.95 1fylB1 PRO 237 HD2 -0.19 0.06 -0.77 -0.04 3.68 2.74 1fylB1 PRO 237 HD3 -0.19 0.39 0.01 -0.04 3.65 3.81 1fylB1 LYS 238 H -0.14 0.50 -0.41 -0.55 8.42 7.82 1fylB1 LYS 238 HA -0.25 0.02 0.46 -0.75 4.32 3.80 1fylB1 LYS 238 HB2 -0.37 0.15 0.07 -0.04 1.87 1.69 1fylB1 LYS 238 HB3 -0.56 -0.10 0.05 -0.04 1.79 1.14 1fylB1 LYS 238 HG2 -0.17 -0.10 0.03 -0.04 1.46 1.18 1fylB1 LYS 238 HG3 -0.15 0.09 0.05 -0.04 1.46 1.41 1fylB1 LYS 238 HD2 -0.06 0.06 0.05 -0.04 1.69 1.69 1fylB1 LYS 238 HD3 0.00 0.04 0.08 -0.04 1.68 1.77 1fylB1 LYS 238 HE2 -0.17 -0.02 -0.02 -0.04 2.99 2.73 1fylB1 LYS 238 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.83 1fylB1 TYR 239 H -0.15 0.39 -0.18 -0.55 8.29 7.80 1fylB1 TYR 239 HA -0.36 0.19 0.98 -0.75 4.56 4.62 1fylB1 TYR 239 HB2 -1.04 -0.00 0.01 -0.04 3.06 1.99 1fylB1 TYR 239 HB3 -1.04 -0.08 -0.03 -0.04 2.98 1.79 1fylB1 TYR 239 HD2 -0.27 0.08 -0.07 -0.04 7.15 6.85 1fylB1 TYR 239 HE2 -0.11 -0.03 -0.07 -0.04 6.85 6.60 1fylB1 PHE 240 H -0.07 0.69 0.20 -0.55 8.34 8.60 1fylB1 PHE 240 HA 0.03 0.20 0.97 -0.75 4.62 5.07 1fylB1 PHE 240 HB2 0.05 -0.20 0.02 -0.04 3.15 2.98 1fylB1 PHE 240 HB3 0.10 -0.11 0.10 -0.04 3.06 3.10 1fylB1 PHE 240 HD2 0.07 0.00 -0.02 -0.04 7.28 7.29 1fylB1 PHE 240 HE2 0.14 0.01 -0.09 -0.04 7.38 7.39 1fylB1 PHE 240 HZ 0.29 0.05 -0.12 -0.04 7.32 7.50 1fylB1 LYS 241 H 0.08 0.13 0.13 -0.55 8.42 8.21 1fylB1 LYS 241 HA -0.05 0.24 0.49 -0.75 4.32 4.24 1fylB1 LYS 241 HB2 -0.17 -0.06 0.10 -0.04 1.87 1.70 1fylB1 LYS 241 HB3 -0.20 0.02 0.04 -0.04 1.79 1.61 1fylB1 LYS 241 HG2 -0.07 0.02 0.01 -0.04 1.46 1.38 1fylB1 LYS 241 HG3 -0.05 0.07 -0.08 -0.04 1.46 1.36 1fylB1 LYS 241 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 1fylB1 LYS 241 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.56 1fylB1 LYS 241 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1fylB1 LYS 241 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 1fylB1 HIS 242 H 0.08 -0.05 -0.15 -0.55 8.41 7.74 1fylB1 HIS 242 HA 0.02 0.20 0.68 -0.75 4.63 4.77 1fylB1 HIS 242 HB2 0.01 -0.05 0.08 -0.04 3.26 3.26 1fylB1 HIS 242 HB3 -0.01 -0.06 0.01 -0.04 3.20 3.10 1fylB1 HIS 242 HD2 0.00 0.04 -0.00 -0.04 6.97 6.96 1fylB1 HIS 242 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 1fylB1 SER 243 H 0.19 -0.04 -0.20 -0.55 8.46 7.86 1fylB1 SER 243 HA 0.11 -0.02 0.12 -0.75 4.49 3.96 1fylB1 SER 243 HB2 -0.01 0.06 0.01 -0.04 3.95 3.96 1fylB1 SER 243 HB3 -0.02 -0.01 -0.18 -0.04 3.93 3.68 1fylB1 ASN 244 H 0.06 -0.03 -0.42 -0.55 8.53 7.60 1fylB1 ASN 244 HA 0.04 0.29 0.93 -0.75 4.76 5.27 1fylB1 ASN 244 HB2 0.04 -0.08 0.09 -0.04 2.88 2.89 1fylB1 ASN 244 HB3 0.03 0.21 -0.02 -0.04 2.79 2.97 1fylB1 ASN 244 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 1fylB1 ASN 244 HD22 0.07 0.28 -0.05 -0.04 7.74 7.99 1fylB1 PHE 245 H 0.18 0.22 0.13 -0.55 8.34 8.32 1fylB1 PHE 245 HA 0.06 0.11 0.36 -0.75 4.62 4.40 1fylB1 PHE 245 HB2 -0.08 0.03 0.14 -0.04 3.15 3.21 1fylB1 PHE 245 HB3 -0.14 0.02 -0.01 -0.04 3.06 2.89 1fylB1 PHE 245 HD2 -0.28 0.01 -0.06 -0.04 7.28 6.90 1fylB1 PHE 245 HE2 -1.86 0.05 -0.07 -0.04 7.38 5.46 1fylB1 PHE 245 HZ -0.18 0.02 -0.07 -0.04 7.32 7.05 1fylB1 ALA 246 H 0.07 0.10 -0.13 -0.55 8.40 7.89 1fylB1 ALA 246 HA -0.04 0.10 0.34 -0.75 4.34 3.98 1fylB1 ALA 246 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1fylB1 SER 247 H -0.06 0.06 -0.24 -0.55 8.46 7.67 1fylB1 SER 247 HA -0.17 0.06 0.34 -0.75 4.49 3.97 1fylB1 SER 247 HB2 -0.09 0.05 0.05 -0.04 3.95 3.92 1fylB1 SER 247 HB3 -0.17 0.03 -0.02 -0.04 3.93 3.73 1fylB1 PHE 248 H -0.04 0.40 -0.18 -0.55 8.34 7.96 1fylB1 PHE 248 HA -0.45 0.01 0.33 -0.75 4.62 3.76 1fylB1 PHE 248 HB2 -0.17 0.00 -0.01 -0.04 3.15 2.93 1fylB1 PHE 248 HB3 -0.39 0.02 0.10 -0.04 3.06 2.76 1fylB1 PHE 248 HD2 -0.44 -0.04 -0.09 -0.04 7.28 6.67 1fylB1 PHE 248 HE2 -0.09 0.02 -0.12 -0.04 7.38 7.14 1fylB1 PHE 248 HZ -0.12 0.07 -0.12 -0.04 7.32 7.11 1fylB1 VAL 249 H -0.38 0.78 -0.05 -0.55 8.24 8.04 1fylB1 VAL 249 HA -0.65 0.01 0.34 -0.75 4.13 3.07 1fylB1 VAL 249 HB -0.23 0.05 0.11 -0.04 2.12 2.02 1fylB1 VAL 249 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 1fylB1 VAL 249 HG23 -0.80 0.02 -0.02 -0.04 0.95 0.11 1fylB1 ARG 250 H -0.24 0.59 -0.08 -0.55 8.46 8.18 1fylB1 ARG 250 HA -0.17 -0.04 0.39 -0.75 4.34 3.77 1fylB1 ARG 250 HB2 -0.21 0.12 0.22 -0.04 1.90 1.99 1fylB1 ARG 250 HB3 -0.22 -0.01 -0.03 -0.04 1.80 1.49 1fylB1 ARG 250 HG2 -0.12 -0.01 0.03 -0.04 1.67 1.53 1fylB1 ARG 250 HG3 -0.10 -0.02 0.03 -0.04 1.67 1.53 1fylB1 ARG 250 HD2 -0.15 -0.01 -0.02 -0.04 3.22 3.00 1fylB1 ARG 250 HD3 -0.11 -0.02 -0.02 -0.04 3.22 3.03 1fylB1 GLN 251 H -0.45 0.51 -0.13 -0.55 8.47 7.86 1fylB1 GLN 251 HA -0.54 -0.04 0.38 -0.75 4.36 3.41 1fylB1 GLN 251 HB2 -0.99 0.16 0.16 -0.04 2.15 1.45 1fylB1 GLN 251 HB3 -2.08 -0.07 -0.03 -0.04 2.02 -0.19 1fylB1 GLN 251 HG2 -0.42 0.09 0.03 -0.04 2.40 2.06 1fylB1 GLN 251 HG3 -0.53 -0.09 -0.02 -0.04 2.39 1.72 1fylB1 GLN 251 HE21 -0.20 -0.03 -0.03 -0.04 6.97 6.67 1fylB1 GLN 251 HE22 -0.28 -0.01 -0.08 -0.04 7.69 7.28 1fylB1 LEU 252 H -0.67 0.52 -0.09 -0.55 8.37 7.59 1fylB1 LEU 252 HA -0.05 -0.07 0.32 -0.75 4.35 3.79 1fylB1 LEU 252 HB2 -0.59 0.07 0.16 -0.04 1.64 1.24 1fylB1 LEU 252 HB3 -0.32 0.01 -0.13 -0.04 1.64 1.16 1fylB1 LEU 252 HG -1.17 0.04 -0.07 -0.04 1.64 0.40 1fylB1 LEU 252 HD13 -1.71 -0.05 -0.19 -0.04 0.93 -1.06 1fylB1 LEU 252 HD23 -0.49 -0.02 -0.11 -0.04 0.89 0.23 1fylB1 ASN 253 H -0.26 0.56 -0.09 -0.55 8.53 8.19 1fylB1 ASN 253 HA -0.48 0.20 0.26 -0.75 4.76 3.99 1fylB1 ASN 253 HB2 -0.11 0.11 0.16 -0.04 2.88 3.00 1fylB1 ASN 253 HB3 0.03 -0.12 0.11 -0.04 2.79 2.78 1fylB1 ASN 253 HD21 0.14 -0.12 -0.01 -0.04 7.03 6.99 1fylB1 ASN 253 HD22 0.07 -0.05 0.01 -0.04 7.74 7.73 1fylB1 TYR 255 HA 0.03 -0.13 0.37 -0.75 4.56 4.07 1fylB1 TYR 255 HB2 0.18 0.07 0.08 -0.04 3.06 3.34 1fylB1 TYR 255 HB3 0.13 -0.10 0.20 -0.04 2.98 3.16 1fylB1 TYR 255 HD2 -0.07 0.09 0.05 -0.04 7.15 7.17 1fylB1 TYR 255 HE2 -0.15 -0.04 0.05 -0.04 6.85 6.67 1fylB1 GLY 256 H -0.02 0.62 0.10 -0.55 8.43 8.59 1fylB1 GLY 256 HA2 0.02 -0.08 0.39 -0.51 4.01 3.83 1fylB1 GLY 256 HA3 -0.07 0.07 0.80 -0.51 4.01 4.29 1fylB1 TRP 257 H 0.19 0.63 -0.17 -0.55 7.97 8.08 1fylB1 TRP 257 HA 0.04 0.31 0.75 -0.75 4.62 4.97 1fylB1 TRP 257 HB2 -0.14 -0.03 -0.10 -0.04 3.23 2.92 1fylB1 TRP 257 HB3 0.07 -0.13 -0.23 -0.04 3.23 2.90 1fylB1 TRP 257 HD1 0.07 0.18 -0.19 -0.04 7.22 7.23 1fylB1 TRP 257 HE1 0.16 -0.00 -0.07 -0.04 10.20 10.24 1fylB1 TRP 257 HE3 0.25 -0.05 -0.58 -0.04 7.59 7.16 1fylB1 TRP 257 HZ2 0.55 -0.01 -0.07 -0.04 7.44 7.87 1fylB1 TRP 257 HZ3 0.37 0.02 -0.01 -0.04 7.13 7.47 1fylB1 TRP 257 HH2 0.58 0.05 -0.09 -0.04 7.19 7.69 1fylB1 HIS 258 H 0.31 0.54 0.28 -0.55 8.41 9.00 1fylB1 HIS 258 HA 0.30 0.11 0.83 -0.75 4.63 5.11 1fylB1 HIS 258 HB2 0.10 0.03 0.03 -0.04 3.26 3.39 1fylB1 HIS 258 HB3 0.11 -0.04 0.07 -0.04 3.20 3.30 1fylB1 HIS 258 HD2 0.06 -0.09 0.00 -0.04 6.97 6.90 1fylB1 HIS 258 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.62 1fylB1 LYS 259 H 0.36 0.10 0.13 -0.55 8.42 8.46 1fylB1 LYS 259 HA -0.16 0.16 0.54 -0.75 4.32 4.10 1fylB1 LYS 259 HB2 0.24 -0.02 0.09 -0.04 1.87 2.14 1fylB1 LYS 259 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 1fylB1 LYS 259 HG2 -0.37 -0.06 0.02 -0.04 1.46 1.02 1fylB1 LYS 259 HG3 -0.66 -0.08 0.06 -0.04 1.46 0.74 1fylB1 LYS 259 HD2 -1.56 -0.01 -0.09 -0.04 1.69 -0.01 1fylB1 LYS 259 HD3 -0.42 0.01 -0.13 -0.04 1.68 1.10 1fylB1 LYS 259 HE2 -0.50 -0.00 -0.83 -0.04 2.99 1.61 1fylB1 LYS 259 HE3 -0.58 -0.05 -0.58 -0.04 2.99 1.74 1fylB1 VAL 260 H -0.13 0.64 0.36 -0.55 8.24 8.56 1fylB1 VAL 260 HA 0.00 0.18 0.54 -0.75 4.13 4.10 1fylB1 VAL 260 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 1fylB1 VAL 260 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1fylB1 VAL 260 HG23 0.08 0.04 -0.13 -0.04 0.95 0.90 1fylB1 ASP 273 HA -0.01 -0.01 0.21 -0.75 4.63 4.07 1fylB1 ASP 273 HB2 0.08 -0.01 -0.03 -0.04 2.71 2.71 1fylB1 ASP 273 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 1fylB1 SER 274 H 0.05 0.14 0.17 -0.55 8.46 8.28 1fylB1 SER 274 HA 0.14 0.02 0.75 -0.75 4.49 4.65 1fylB1 SER 274 HB2 0.06 -0.01 0.12 -0.04 3.95 4.08 1fylB1 SER 274 HB3 0.05 0.05 0.16 -0.04 3.93 4.15 1fylB1 ARG 275 H 0.04 0.12 0.08 -0.55 8.46 8.15 1fylB1 ARG 275 HA 0.14 0.30 0.83 -0.75 4.34 4.86 1fylB1 ARG 275 HB2 0.04 0.02 0.07 -0.04 1.90 1.99 1fylB1 ARG 275 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.84 1fylB1 ARG 275 HG2 0.01 -0.00 -0.32 -0.04 1.67 1.32 1fylB1 ARG 275 HG3 0.04 0.03 -0.01 -0.04 1.67 1.69 1fylB1 ARG 275 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1fylB1 ARG 275 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.07 1fylB1 TRP 276 H 0.29 0.64 0.23 -0.55 7.97 8.58 1fylB1 TRP 276 HA -0.13 0.18 1.00 -0.75 4.62 4.91 1fylB1 TRP 276 HB2 0.19 0.01 0.06 -0.04 3.23 3.44 1fylB1 TRP 276 HB3 -0.32 -0.01 -0.09 -0.04 3.23 2.77 1fylB1 TRP 276 HD1 -0.03 -0.08 -0.75 -0.04 7.22 6.33 1fylB1 TRP 276 HE1 0.03 0.44 -0.01 -0.04 10.20 10.61 1fylB1 TRP 276 HE3 -0.26 -0.00 -0.09 -0.04 7.59 7.20 1fylB1 TRP 276 HZ2 0.19 -0.01 -0.03 -0.04 7.44 7.55 1fylB1 TRP 276 HZ3 0.24 -0.01 -0.04 -0.04 7.13 7.28 1fylB1 TRP 276 HH2 0.18 -0.02 -0.04 -0.04 7.19 7.27 1fylB1 GLU 277 H -0.32 0.20 0.19 -0.55 8.60 8.11 1fylB1 GLU 277 HA 0.01 0.40 0.96 -0.75 4.29 4.91 1fylB1 GLU 277 HB2 -0.03 0.01 -0.20 -0.04 2.09 1.83 1fylB1 GLU 277 HB3 -0.06 -0.11 0.08 -0.04 1.99 1.86 1fylB1 GLU 277 HG2 0.10 0.01 -0.21 -0.04 2.34 2.20 1fylB1 GLU 277 HG3 0.08 0.07 -0.15 -0.04 2.34 2.30 1fylB1 PHE 278 H 0.30 0.65 0.25 -0.55 8.34 8.99 1fylB1 PHE 278 HA 0.25 0.32 0.94 -0.75 4.62 5.38 1fylB1 PHE 278 HB2 0.22 -0.02 -0.00 -0.04 3.15 3.31 1fylB1 PHE 278 HB3 0.37 0.06 -0.23 -0.04 3.06 3.22 1fylB1 PHE 278 HD2 0.15 0.06 -0.34 -0.04 7.28 7.11 1fylB1 PHE 278 HE2 0.30 -0.00 -0.16 -0.04 7.38 7.48 1fylB1 PHE 278 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.10 1fylB1 GLU 279 H 0.34 0.65 0.28 -0.55 8.60 9.32 1fylB1 GLU 279 HA 0.38 0.16 0.97 -0.75 4.29 5.05 1fylB1 GLU 279 HB2 0.15 -0.05 -0.02 -0.04 2.09 2.13 1fylB1 GLU 279 HB3 0.10 0.08 -0.04 -0.04 1.99 2.09 1fylB1 GLU 279 HG2 0.16 -0.06 -0.12 -0.04 2.34 2.27 1fylB1 GLU 279 HG3 0.08 -0.02 -0.06 -0.04 2.34 2.30 1fylB1 ASN 280 H -0.20 0.24 0.12 -0.55 8.53 8.14 1fylB1 ASN 280 HA -0.86 0.30 0.40 -0.75 4.76 3.83 1fylB1 ASN 280 HB2 -1.33 0.05 0.08 -0.04 2.88 1.64 1fylB1 ASN 280 HB3 -0.40 -0.03 0.11 -0.04 2.79 2.42 1fylB1 ASN 280 HD21 -0.10 0.01 0.00 -0.04 7.03 6.90 1fylB1 ASN 280 HD22 -0.18 -0.01 0.01 -0.04 7.74 7.52