============================================================================= 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. PHE 4 1.000 15.580 20.896 3.221 -99.200 -91.000 TRP 9 1.040 20.915 31.365 3.734 -99.200 -91.000 TRP6 9 1.020 23.009 31.062 2.684 -99.200 -91.000 PHE 19 1.000 22.798 21.980 19.556 -99.200 -91.000 HIS 21 0.900 30.174 23.605 12.469 -99.200 -91.000 TRP 22 1.040 27.666 27.422 5.969 -99.200 -91.000 TRP6 22 1.020 26.973 26.274 4.020 -99.200 -91.000 PHE 37 1.000 19.966 18.924 12.536 -99.200 -91.000 TYR 45 0.840 15.707 26.569 11.977 -99.200 -91.000 PHE 46 1.000 12.587 21.399 8.249 -99.200 -91.000 HIS 48 0.900 3.623 17.593 14.451 -99.200 -91.000 PHE 51 1.000 19.908 13.362 10.558 -99.200 -91.000 PHE 54 1.000 17.977 18.449 7.866 -99.200 -91.000 TYR 60 0.840 15.435 21.702 -2.518 -99.200 -91.000 TRP 62 1.040 22.295 20.514 0.376 -99.200 -91.000 TRP6 62 1.020 24.378 21.550 0.814 -99.200 -91.000 HIS 63 0.900 23.720 12.887 -3.083 -99.200 -91.000 TRP 75 1.040 24.209 11.421 10.325 -99.200 -91.000 TRP6 75 1.020 23.037 10.689 8.409 -99.200 -91.000 PHE 77 1.000 23.659 15.774 5.874 -99.200 -91.000 HIS 82 0.900 31.984 19.644 -7.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fylA1 ARG 194 HA 0.00 -0.03 0.21 -0.75 4.34 3.77 1fylA1 ARG 194 HB2 -0.05 -0.03 0.01 -0.04 1.90 1.79 1fylA1 ARG 194 HB3 -0.05 0.00 -0.11 -0.04 1.80 1.60 1fylA1 ARG 194 HG2 -0.05 0.00 0.02 -0.04 1.67 1.61 1fylA1 ARG 194 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.58 1fylA1 ARG 194 HD2 -0.13 -0.01 -0.04 -0.04 3.22 3.01 1fylA1 ARG 194 HD3 -0.15 0.02 -0.06 -0.04 3.22 2.99 1fylA1 PRO 195 HA 0.07 0.04 0.42 -0.51 4.44 4.46 1fylA1 PRO 195 HB2 0.00 -0.18 0.06 -0.04 2.28 2.12 1fylA1 PRO 195 HB3 0.21 0.03 0.14 -0.04 2.02 2.36 1fylA1 PRO 195 HG2 0.23 0.09 0.10 -0.04 2.03 2.41 1fylA1 PRO 195 HG3 0.16 0.07 0.11 -0.04 2.03 2.32 1fylA1 PRO 195 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 1fylA1 PRO 195 HD3 0.05 0.17 0.16 -0.04 3.65 3.99 1fylA1 ALA 196 H 0.09 0.14 0.20 -0.55 8.40 8.28 1fylA1 ALA 196 HA 0.03 0.15 0.43 -0.75 4.34 4.20 1fylA1 ALA 196 HB3 0.08 0.02 0.13 -0.04 1.41 1.59 1fylA1 PHE 197 H 0.26 0.06 -0.15 -0.55 8.34 7.95 1fylA1 PHE 197 HA 0.18 0.09 0.36 -0.75 4.62 4.50 1fylA1 PHE 197 HB2 0.21 -0.01 0.06 -0.04 3.15 3.37 1fylA1 PHE 197 HB3 0.09 0.00 0.04 -0.04 3.06 3.14 1fylA1 PHE 197 HD2 0.15 -0.00 -0.14 -0.04 7.28 7.25 1fylA1 PHE 197 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 1fylA1 PHE 197 HZ -0.71 0.00 -0.11 -0.04 7.32 6.47 1fylA1 VAL 198 H -0.11 0.05 -0.26 -0.55 8.24 7.37 1fylA1 VAL 198 HA -0.22 0.06 0.34 -0.75 4.13 3.56 1fylA1 VAL 198 HB -0.12 0.11 -0.01 -0.04 2.12 2.07 1fylA1 VAL 198 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.79 1fylA1 VAL 198 HG23 -0.57 -0.01 0.04 -0.04 0.95 0.37 1fylA1 ASN 199 H -0.05 0.52 -0.27 -0.55 8.53 8.18 1fylA1 ASN 199 HA 0.04 -0.01 0.34 -0.75 4.76 4.38 1fylA1 ASN 199 HB2 -0.01 0.08 0.16 -0.04 2.88 3.07 1fylA1 ASN 199 HB3 0.02 -0.06 -0.02 -0.04 2.79 2.69 1fylA1 ASN 199 HD21 -0.00 0.12 -0.02 -0.04 7.03 7.09 1fylA1 ASN 199 HD22 0.01 -0.12 -0.03 -0.04 7.74 7.55 1fylA1 LYS 200 H -0.10 0.66 -0.05 -0.55 8.42 8.38 1fylA1 LYS 200 HA -0.08 -0.03 0.37 -0.75 4.32 3.83 1fylA1 LYS 200 HB2 -0.25 0.02 0.15 -0.04 1.87 1.75 1fylA1 LYS 200 HB3 -0.38 -0.05 -0.04 -0.04 1.79 1.28 1fylA1 LYS 200 HG2 -0.14 -0.01 0.06 -0.04 1.46 1.32 1fylA1 LYS 200 HG3 -0.11 0.08 0.10 -0.04 1.46 1.49 1fylA1 LYS 200 HD2 -0.31 -0.10 -0.13 -0.04 1.69 1.11 1fylA1 LYS 200 HD3 -1.07 0.12 -0.07 -0.04 1.68 0.61 1fylA1 LYS 200 HE2 -0.06 -0.09 -0.04 -0.04 2.99 2.76 1fylA1 LYS 200 HE3 -0.07 -0.11 -0.04 -0.04 2.99 2.73 1fylA1 LEU 201 H -0.43 0.64 -0.09 -0.55 8.37 7.95 1fylA1 LEU 201 HA -0.27 -0.02 0.32 -0.75 4.35 3.62 1fylA1 LEU 201 HB2 -0.82 -0.04 0.04 -0.04 1.64 0.79 1fylA1 LEU 201 HB3 -0.31 0.05 0.08 -0.04 1.64 1.42 1fylA1 LEU 201 HG -0.42 0.03 -0.22 -0.04 1.64 1.00 1fylA1 LEU 201 HD13 -0.30 -0.02 -0.06 -0.04 0.93 0.52 1fylA1 LEU 201 HD23 -0.65 -0.02 -0.09 -0.04 0.89 0.09 1fylA1 TRP 202 H 0.11 0.53 -0.18 -0.55 7.97 7.88 1fylA1 TRP 202 HA 0.01 -0.05 0.33 -0.75 4.62 4.15 1fylA1 TRP 202 HB2 0.02 0.00 0.10 -0.04 3.23 3.31 1fylA1 TRP 202 HB3 -0.03 0.14 0.18 -0.04 3.23 3.48 1fylA1 TRP 202 HD1 0.03 0.00 -0.12 -0.04 7.22 7.09 1fylA1 TRP 202 HE1 0.06 -0.05 -0.07 -0.04 10.20 10.10 1fylA1 TRP 202 HE3 0.31 0.03 -0.02 -0.04 7.59 7.86 1fylA1 TRP 202 HZ2 0.07 -0.04 -0.03 -0.04 7.44 7.40 1fylA1 TRP 202 HZ3 0.27 -0.00 -0.03 -0.04 7.13 7.33 1fylA1 TRP 202 HH2 0.04 -0.03 -0.02 -0.04 7.19 7.14 1fylA1 SER 203 H 0.09 0.62 -0.12 -0.55 8.46 8.51 1fylA1 SER 203 HA -0.09 -0.06 0.27 -0.75 4.49 3.85 1fylA1 SER 203 HB2 0.10 -0.12 0.09 -0.04 3.95 3.97 1fylA1 SER 203 HB3 0.11 0.11 0.09 -0.04 3.93 4.21 1fylA1 VAL 205 HA -0.27 -0.05 0.13 -0.75 4.13 3.19 1fylA1 VAL 205 HB -0.58 -0.02 -0.01 -0.04 2.12 1.47 1fylA1 VAL 205 HG13 -0.67 0.06 -0.10 -0.04 0.97 0.21 1fylA1 VAL 205 HG23 -1.08 -0.06 -0.17 -0.04 0.95 -0.40 1fylA1 ASN 206 H -0.30 0.50 -1.09 -0.55 8.53 7.09 1fylA1 ASN 206 HA -0.06 0.06 0.81 -0.75 4.76 4.81 1fylA1 ASN 206 HB2 -0.37 0.11 0.07 -0.04 2.88 2.65 1fylA1 ASN 206 HB3 -0.19 -0.16 0.00 -0.04 2.79 2.41 1fylA1 ASN 206 HD21 -2.89 -0.12 -0.04 -0.04 7.03 3.94 1fylA1 ASN 206 HD22 -1.82 0.04 -0.13 -0.04 7.74 5.79 1fylA1 ASP 207 H -0.09 0.77 0.35 -0.55 8.40 8.88 1fylA1 ASP 207 HA 0.00 -0.06 0.55 -0.75 4.63 4.37 1fylA1 ASP 207 HB2 0.04 0.16 0.20 -0.04 2.71 3.07 1fylA1 ASP 207 HB3 0.06 0.03 0.16 -0.04 2.70 2.90 1fylA1 LYS 208 H 0.01 0.16 0.29 -0.55 8.42 8.33 1fylA1 LYS 208 HA 0.02 0.11 0.36 -0.75 4.32 4.06 1fylA1 LYS 208 HB2 0.01 0.06 0.21 -0.04 1.87 2.11 1fylA1 LYS 208 HB3 0.02 -0.04 0.11 -0.04 1.79 1.84 1fylA1 LYS 208 HG2 0.01 -0.02 0.10 -0.04 1.46 1.51 1fylA1 LYS 208 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 1fylA1 LYS 208 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1fylA1 LYS 208 HD3 0.02 -0.00 -0.16 -0.04 1.68 1.50 1fylA1 LYS 208 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1fylA1 LYS 208 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1fylA1 SER 209 H 0.04 0.06 -0.37 -0.55 8.46 7.64 1fylA1 SER 209 HA 0.06 0.05 0.39 -0.75 4.49 4.24 1fylA1 SER 209 HB2 0.05 0.03 0.06 -0.04 3.95 4.05 1fylA1 SER 209 HB3 0.03 -0.04 0.08 -0.04 3.93 3.96 1fylA1 ASN 210 H 0.08 0.71 -0.25 -0.55 8.53 8.52 1fylA1 ASN 210 HA 0.31 0.13 0.83 -0.75 4.76 5.27 1fylA1 ASN 210 HB2 0.07 0.23 -0.02 -0.04 2.88 3.13 1fylA1 ASN 210 HB3 0.17 -0.11 0.09 -0.04 2.79 2.89 1fylA1 ASN 210 HD21 0.27 -0.05 -0.09 -0.04 7.03 7.12 1fylA1 ASN 210 HD22 0.01 0.15 -0.15 -0.04 7.74 7.71 1fylA1 GLU 211 H 0.08 0.38 -0.16 -0.55 8.60 8.35 1fylA1 GLU 211 HA 0.11 0.26 0.23 -0.75 4.29 4.13 1fylA1 GLU 211 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.01 1fylA1 GLU 211 HB3 0.02 0.05 0.14 -0.04 1.99 2.15 1fylA1 GLU 211 HG2 0.01 0.31 0.11 -0.04 2.34 2.73 1fylA1 GLU 211 HG3 -0.03 -0.09 -0.10 -0.04 2.34 2.08 1fylA1 LYS 212 H -0.07 0.13 -0.34 -0.55 8.42 7.59 1fylA1 LYS 212 HA -0.10 0.14 0.62 -0.75 4.32 4.23 1fylA1 LYS 212 HB2 -0.64 0.03 -0.01 -0.04 1.87 1.20 1fylA1 LYS 212 HB3 -0.45 -0.04 0.07 -0.04 1.79 1.34 1fylA1 LYS 212 HG2 -0.12 -0.02 -0.09 -0.04 1.46 1.19 1fylA1 LYS 212 HG3 -0.16 -0.01 -0.02 -0.04 1.46 1.23 1fylA1 LYS 212 HD2 -0.11 -0.03 -0.00 -0.04 1.69 1.50 1fylA1 LYS 212 HD3 -0.11 0.04 0.00 -0.04 1.68 1.57 1fylA1 LYS 212 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1fylA1 LYS 212 HE3 -0.08 0.04 -0.08 -0.04 2.99 2.82 1fylA1 PHE 213 H 0.13 0.63 -0.09 -0.55 8.34 8.46 1fylA1 PHE 213 HA 0.09 0.05 0.91 -0.75 4.62 4.91 1fylA1 PHE 213 HB2 0.13 0.16 0.07 -0.04 3.15 3.46 1fylA1 PHE 213 HB3 0.20 -0.14 -0.00 -0.04 3.06 3.07 1fylA1 PHE 213 HD2 0.05 -0.01 -0.10 -0.04 7.28 7.18 1fylA1 PHE 213 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 1fylA1 PHE 213 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1fylA1 ILE 214 H 0.20 0.55 0.10 -0.55 8.25 8.56 1fylA1 ILE 214 HA -0.10 0.33 0.74 -0.75 4.18 4.39 1fylA1 ILE 214 HB 0.03 -0.04 -0.11 -0.04 1.89 1.73 1fylA1 ILE 214 HG12 -0.23 0.06 -0.20 -0.04 1.49 1.08 1fylA1 ILE 214 HG13 -0.23 0.01 -0.04 -0.04 1.21 0.91 1fylA1 ILE 214 HG23 0.13 -0.01 -0.07 -0.04 0.93 0.94 1fylA1 ILE 214 HD13 -0.20 -0.03 -0.11 -0.04 0.88 0.50 1fylA1 HIS 215 H -0.38 0.50 0.32 -0.55 8.41 8.30 1fylA1 HIS 215 HA -0.20 0.28 0.56 -0.75 4.63 4.51 1fylA1 HIS 215 HB2 0.02 -0.05 0.17 -0.04 3.26 3.37 1fylA1 HIS 215 HB3 -0.02 0.10 -0.04 -0.04 3.20 3.20 1fylA1 HIS 215 HD2 -0.02 0.31 -0.14 -0.04 6.97 7.09 1fylA1 HIS 215 HE1 0.03 -0.13 -0.09 -0.04 7.75 7.51 1fylA1 TRP 216 H 0.22 0.19 0.18 -0.55 7.97 8.02 1fylA1 TRP 216 HA 0.04 0.14 0.68 -0.75 4.62 4.73 1fylA1 TRP 216 HB2 0.05 -0.02 0.11 -0.04 3.23 3.33 1fylA1 TRP 216 HB3 0.07 -0.02 0.14 -0.04 3.23 3.38 1fylA1 TRP 216 HD1 -0.08 0.02 0.02 -0.04 7.22 7.14 1fylA1 TRP 216 HE1 -0.39 0.02 -0.11 -0.04 10.20 9.68 1fylA1 TRP 216 HE3 0.13 -0.02 -0.14 -0.04 7.59 7.52 1fylA1 TRP 216 HZ2 -0.01 0.00 -0.07 -0.04 7.44 7.32 1fylA1 TRP 216 HZ3 0.44 0.00 -0.17 -0.04 7.13 7.37 1fylA1 TRP 216 HH2 0.48 -0.02 -0.08 -0.04 7.19 7.53 1fylA1 SER 217 H 0.38 0.44 0.32 -0.55 8.46 9.06 1fylA1 SER 217 HA 0.22 0.16 0.56 -0.75 4.49 4.67 1fylA1 SER 217 HB2 0.13 -0.02 0.14 -0.04 3.95 4.15 1fylA1 SER 217 HB3 0.16 0.13 0.08 -0.04 3.93 4.25 1fylA1 THR 218 H 0.11 0.16 0.14 -0.55 8.28 8.14 1fylA1 THR 218 HA 0.08 0.17 0.33 -0.75 4.39 4.22 1fylA1 THR 218 HB 0.04 0.04 0.10 -0.04 4.32 4.45 1fylA1 THR 218 HG23 0.05 0.01 0.07 -0.04 1.22 1.31 1fylA1 SER 219 H 0.09 -0.08 -0.42 -0.55 8.46 7.51 1fylA1 SER 219 HA 0.03 0.24 0.72 -0.75 4.49 4.73 1fylA1 SER 219 HB2 0.04 0.07 0.08 -0.04 3.95 4.10 1fylA1 SER 219 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 1fylA1 GLY 220 H 0.14 0.28 -0.21 -0.55 8.43 8.09 1fylA1 GLY 220 HA2 0.06 0.08 0.33 -0.51 4.01 3.97 1fylA1 GLY 220 HA3 -0.16 0.16 0.49 -0.51 4.01 3.98 1fylA1 GLU 221 H 0.14 -0.09 -0.44 -0.55 8.60 7.66 1fylA1 GLU 221 HA 0.18 0.17 0.47 -0.75 4.29 4.36 1fylA1 GLU 221 HB2 0.11 -0.11 -0.00 -0.04 2.09 2.05 1fylA1 GLU 221 HB3 0.11 0.03 0.00 -0.04 1.99 2.09 1fylA1 GLU 221 HG2 0.06 0.04 -0.00 -0.04 2.34 2.39 1fylA1 GLU 221 HG3 0.05 0.06 -0.09 -0.04 2.34 2.32 1fylA1 SER 222 H 0.34 -0.05 -0.09 -0.55 8.46 8.11 1fylA1 SER 222 HA 0.49 0.32 0.80 -0.75 4.49 5.35 1fylA1 SER 222 HB2 0.21 0.14 -0.05 -0.04 3.95 4.20 1fylA1 SER 222 HB3 0.21 -0.01 -0.27 -0.04 3.93 3.82 1fylA1 ILE 223 H 0.21 0.63 0.32 -0.55 8.25 8.86 1fylA1 ILE 223 HA -0.21 0.18 0.76 -0.75 4.18 4.16 1fylA1 ILE 223 HB -0.20 -0.06 0.12 -0.04 1.89 1.71 1fylA1 ILE 223 HG12 -1.09 0.08 -0.12 -0.04 1.49 0.32 1fylA1 ILE 223 HG13 -0.85 -0.03 -0.24 -0.04 1.21 0.05 1fylA1 ILE 223 HG23 -0.28 0.00 -0.23 -0.04 0.93 0.38 1fylA1 ILE 223 HD13 -1.39 0.00 -0.13 -0.04 0.88 -0.67 1fylA1 VAL 224 H -0.24 0.91 0.32 -0.55 8.24 8.68 1fylA1 VAL 224 HA -0.09 0.12 0.97 -0.75 4.13 4.38 1fylA1 VAL 224 HB -0.59 0.10 0.03 -0.04 2.12 1.61 1fylA1 VAL 224 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 1fylA1 VAL 224 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.70 1fylA1 VAL 225 H -0.05 0.77 0.27 -0.55 8.24 8.68 1fylA1 VAL 225 HA -0.08 0.44 0.87 -0.75 4.13 4.61 1fylA1 VAL 225 HB 0.09 -0.05 0.21 -0.04 2.12 2.32 1fylA1 VAL 225 HG13 -0.12 -0.01 -0.09 -0.04 0.97 0.72 1fylA1 VAL 225 HG23 -0.18 0.01 -0.16 -0.04 0.95 0.58 1fylA1 PRO 226 HA 0.02 0.01 0.44 -0.51 4.44 4.41 1fylA1 PRO 226 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 1fylA1 PRO 226 HB3 0.02 -0.03 0.06 -0.04 2.02 2.04 1fylA1 PRO 226 HG2 0.05 0.19 -0.07 -0.04 2.03 2.16 1fylA1 PRO 226 HG3 0.06 -0.03 -0.07 -0.04 2.03 1.95 1fylA1 PRO 226 HD2 0.03 0.24 -0.05 -0.04 3.68 3.86 1fylA1 PRO 226 HD3 -0.12 0.22 -0.38 -0.04 3.65 3.34 1fylA1 ASN 227 H 0.08 0.22 -0.25 -0.55 8.53 8.04 1fylA1 ASN 227 HA 0.06 0.25 0.72 -0.75 4.76 5.03 1fylA1 ASN 227 HB2 0.05 0.14 -0.25 -0.04 2.88 2.77 1fylA1 ASN 227 HB3 0.09 0.00 0.11 -0.04 2.79 2.95 1fylA1 ASN 227 HD21 0.03 -0.03 0.03 -0.04 7.03 7.02 1fylA1 ASN 227 HD22 0.03 0.12 0.02 -0.04 7.74 7.88 1fylA1 ARG 228 H 0.01 0.82 0.26 -0.55 8.46 9.00 1fylA1 ARG 228 HA -0.23 0.06 0.41 -0.75 4.34 3.83 1fylA1 ARG 228 HB2 -0.95 0.10 0.13 -0.04 1.90 1.14 1fylA1 ARG 228 HB3 -0.21 0.04 0.21 -0.04 1.80 1.79 1fylA1 ARG 228 HG2 -0.47 -0.04 -0.44 -0.04 1.67 0.68 1fylA1 ARG 228 HG3 -1.94 -0.04 -0.00 -0.04 1.67 -0.35 1fylA1 ARG 228 HD2 -0.62 0.10 0.00 -0.04 3.22 2.66 1fylA1 ARG 228 HD3 -0.18 0.00 -0.01 -0.04 3.22 3.00 1fylA1 GLU 229 H -0.04 0.13 -0.12 -0.55 8.60 8.02 1fylA1 GLU 229 HA -0.06 0.06 0.42 -0.75 4.29 3.96 1fylA1 GLU 229 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 1fylA1 GLU 229 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 1fylA1 GLU 229 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 1fylA1 GLU 229 HG3 -0.02 0.02 0.04 -0.04 2.34 2.33 1fylA1 ARG 230 H 0.07 0.11 -0.10 -0.55 8.46 7.99 1fylA1 ARG 230 HA 0.07 0.04 0.42 -0.75 4.34 4.10 1fylA1 ARG 230 HB2 0.19 0.02 0.17 -0.04 1.90 2.24 1fylA1 ARG 230 HB3 0.57 0.08 -0.02 -0.04 1.80 2.38 1fylA1 ARG 230 HG2 0.37 0.05 0.00 -0.04 1.67 2.05 1fylA1 ARG 230 HG3 0.16 -0.03 0.04 -0.04 1.67 1.79 1fylA1 ARG 230 HD2 0.08 -0.06 0.02 -0.04 3.22 3.21 1fylA1 ARG 230 HD3 0.11 0.02 0.05 -0.04 3.22 3.35 1fylA1 PHE 231 H 0.23 0.59 -0.07 -0.55 8.34 8.54 1fylA1 PHE 231 HA -0.05 0.02 0.36 -0.75 4.62 4.19 1fylA1 PHE 231 HB2 0.06 0.14 0.07 -0.04 3.15 3.38 1fylA1 PHE 231 HB3 -0.07 0.03 0.15 -0.04 3.06 3.13 1fylA1 PHE 231 HD2 0.03 0.02 -0.12 -0.04 7.28 7.17 1fylA1 PHE 231 HE2 -0.43 0.02 -0.12 -0.04 7.38 6.81 1fylA1 PHE 231 HZ -1.13 0.04 -0.13 -0.04 7.32 6.06 1fylA1 VAL 232 H 0.01 0.70 -0.07 -0.55 8.24 8.34 1fylA1 VAL 232 HA -0.30 -0.06 0.46 -0.75 4.13 3.48 1fylA1 VAL 232 HB -0.06 0.10 0.22 -0.04 2.12 2.34 1fylA1 VAL 232 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.82 1fylA1 VAL 232 HG23 0.05 0.06 0.09 -0.04 0.95 1.11 1fylA1 GLN 233 H -0.11 0.63 -0.01 -0.55 8.47 8.44 1fylA1 GLN 233 HA -0.11 0.02 0.54 -0.75 4.36 4.05 1fylA1 GLN 233 HB2 -0.08 0.04 0.18 -0.04 2.15 2.24 1fylA1 GLN 233 HB3 -0.08 -0.04 0.02 -0.04 2.02 1.88 1fylA1 GLN 233 HG2 -0.05 -0.04 0.04 -0.04 2.40 2.30 1fylA1 GLN 233 HG3 -0.05 0.12 0.07 -0.04 2.39 2.49 1fylA1 GLN 233 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1fylA1 GLN 233 HE22 -0.01 -0.05 -0.16 -0.04 7.69 7.43 1fylA1 GLU 234 H -0.32 0.70 0.03 -0.55 8.60 8.46 1fylA1 GLU 234 HA -0.27 0.19 0.93 -0.75 4.29 4.38 1fylA1 GLU 234 HB2 -1.28 0.02 0.00 -0.04 2.09 0.79 1fylA1 GLU 234 HB3 -0.65 -0.02 0.06 -0.04 1.99 1.33 1fylA1 GLU 234 HG2 -0.23 -0.00 0.03 -0.04 2.34 2.09 1fylA1 GLU 234 HG3 -0.28 -0.05 -0.01 -0.04 2.34 1.95 1fylA1 VAL 235 H -0.51 0.55 0.09 -0.55 8.24 7.83 1fylA1 VAL 235 HA -0.20 0.24 1.11 -0.75 4.13 4.53 1fylA1 VAL 235 HB -0.77 0.05 0.13 -0.04 2.12 1.48 1fylA1 VAL 235 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 1fylA1 VAL 235 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.61 1fylA1 LEU 236 H -0.74 0.38 0.16 -0.55 8.37 7.63 1fylA1 LEU 236 HA -0.15 0.00 0.32 -0.75 4.35 3.77 1fylA1 LEU 236 HB2 -0.41 0.16 0.22 -0.04 1.64 1.57 1fylA1 LEU 236 HB3 -0.15 0.01 -0.07 -0.04 1.64 1.39 1fylA1 LEU 236 HG -0.80 0.01 -0.08 -0.04 1.64 0.73 1fylA1 LEU 236 HD13 -0.11 -0.02 -0.26 -0.04 0.93 0.49 1fylA1 LEU 236 HD23 -0.30 -0.01 -0.09 -0.04 0.89 0.45 1fylA1 PRO 237 HA -0.06 0.12 0.42 -0.51 4.44 4.41 1fylA1 PRO 237 HB2 -0.11 0.01 -0.04 -0.04 2.28 2.10 1fylA1 PRO 237 HB3 -0.09 -0.06 0.11 -0.04 2.02 1.93 1fylA1 PRO 237 HG2 -0.16 0.06 -0.23 -0.04 2.03 1.66 1fylA1 PRO 237 HG3 -0.13 0.16 0.02 -0.04 2.03 2.03 1fylA1 PRO 237 HD2 -0.26 -0.11 -0.48 -0.04 3.68 2.79 1fylA1 PRO 237 HD3 -0.18 0.35 0.13 -0.04 3.65 3.91 1fylA1 LYS 238 H -0.13 0.45 -0.62 -0.55 8.42 7.56 1fylA1 LYS 238 HA -0.25 0.03 0.45 -0.75 4.32 3.79 1fylA1 LYS 238 HB2 -0.31 0.21 0.10 -0.04 1.87 1.82 1fylA1 LYS 238 HB3 -0.60 -0.09 0.04 -0.04 1.79 1.10 1fylA1 LYS 238 HG2 -0.19 -0.08 -0.03 -0.04 1.46 1.12 1fylA1 LYS 238 HG3 -0.18 0.16 0.01 -0.04 1.46 1.41 1fylA1 LYS 238 HD2 -0.18 -0.08 0.02 -0.04 1.69 1.40 1fylA1 LYS 238 HD3 -0.13 -0.02 0.04 -0.04 1.68 1.53 1fylA1 LYS 238 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1fylA1 LYS 238 HE3 -0.01 0.05 0.04 -0.04 2.99 3.04 1fylA1 TYR 239 H 0.01 0.38 -0.08 -0.55 8.29 8.05 1fylA1 TYR 239 HA -0.25 0.19 0.97 -0.75 4.56 4.72 1fylA1 TYR 239 HB2 -0.31 -0.00 -0.02 -0.04 3.06 2.68 1fylA1 TYR 239 HB3 -0.60 -0.08 0.00 -0.04 2.98 2.27 1fylA1 TYR 239 HD2 -0.17 0.07 -0.04 -0.04 7.15 6.96 1fylA1 TYR 239 HE2 -0.10 -0.04 -0.04 -0.04 6.85 6.62 1fylA1 PHE 240 H 0.11 0.56 0.09 -0.55 8.34 8.54 1fylA1 PHE 240 HA 0.03 0.18 0.95 -0.75 4.62 5.02 1fylA1 PHE 240 HB2 0.00 -0.02 -0.11 -0.04 3.15 2.99 1fylA1 PHE 240 HB3 0.05 0.00 -0.16 -0.04 3.06 2.90 1fylA1 PHE 240 HD2 0.07 0.03 -0.07 -0.04 7.28 7.27 1fylA1 PHE 240 HE2 0.24 -0.01 -0.12 -0.04 7.38 7.44 1fylA1 PHE 240 HZ 0.22 0.02 -0.08 -0.04 7.32 7.43 1fylA1 LYS 241 H 0.12 0.17 0.06 -0.55 8.42 8.22 1fylA1 LYS 241 HA -0.16 0.15 0.73 -0.75 4.32 4.29 1fylA1 LYS 241 HB2 0.05 -0.02 0.13 -0.04 1.87 1.99 1fylA1 LYS 241 HB3 -0.10 -0.01 0.02 -0.04 1.79 1.66 1fylA1 LYS 241 HG2 -0.08 0.06 -0.06 -0.04 1.46 1.34 1fylA1 LYS 241 HG3 -0.03 0.02 -0.08 -0.04 1.46 1.33 1fylA1 LYS 241 HD2 0.03 -0.03 0.00 -0.04 1.69 1.66 1fylA1 LYS 241 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 1fylA1 LYS 241 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 1fylA1 LYS 241 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1fylA1 HIS 242 H -0.33 0.18 0.10 -0.55 8.41 7.81 1fylA1 HIS 242 HA 0.01 0.02 0.34 -0.75 4.63 4.25 1fylA1 HIS 242 HB2 0.03 0.14 0.00 -0.04 3.26 3.39 1fylA1 HIS 242 HB3 0.01 -0.03 0.11 -0.04 3.20 3.25 1fylA1 HIS 242 HD2 0.02 0.03 -0.13 -0.04 6.97 6.84 1fylA1 HIS 242 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1fylA1 SER 243 H 0.04 0.23 -0.05 -0.55 8.46 8.13 1fylA1 SER 243 HA 0.02 0.15 0.80 -0.75 4.49 4.71 1fylA1 SER 243 HB2 0.01 0.13 -0.24 -0.04 3.95 3.81 1fylA1 SER 243 HB3 0.02 0.02 -0.24 -0.04 3.93 3.69 1fylA1 ASN 244 H -0.03 0.13 0.16 -0.55 8.53 8.25 1fylA1 ASN 244 HA 0.02 0.29 0.84 -0.75 4.76 5.15 1fylA1 ASN 244 HB2 0.05 -0.10 0.11 -0.04 2.88 2.90 1fylA1 ASN 244 HB3 0.02 0.16 -0.06 -0.04 2.79 2.87 1fylA1 ASN 244 HD21 0.01 0.09 -0.00 -0.04 7.03 7.08 1fylA1 ASN 244 HD22 0.02 0.09 -0.17 -0.04 7.74 7.64 1fylA1 PHE 245 H 0.16 0.22 0.15 -0.55 8.34 8.32 1fylA1 PHE 245 HA 0.02 0.13 0.38 -0.75 4.62 4.40 1fylA1 PHE 245 HB2 -0.08 0.04 0.15 -0.04 3.15 3.22 1fylA1 PHE 245 HB3 -0.12 0.01 0.05 -0.04 3.06 2.96 1fylA1 PHE 245 HD2 -0.24 0.00 -0.04 -0.04 7.28 6.96 1fylA1 PHE 245 HE2 -2.08 0.06 -0.04 -0.04 7.38 5.28 1fylA1 PHE 245 HZ -0.49 0.05 -0.05 -0.04 7.32 6.79 1fylA1 ALA 246 H 0.07 0.07 -0.17 -0.55 8.40 7.83 1fylA1 ALA 246 HA -0.02 0.11 0.38 -0.75 4.34 4.06 1fylA1 ALA 246 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1fylA1 SER 247 H -0.04 0.02 -0.17 -0.55 8.46 7.72 1fylA1 SER 247 HA -0.09 0.08 0.44 -0.75 4.49 4.16 1fylA1 SER 247 HB2 -0.05 0.05 0.11 -0.04 3.95 4.02 1fylA1 SER 247 HB3 -0.05 -0.20 0.18 -0.04 3.93 3.82 1fylA1 PHE 248 H -0.06 0.49 -0.18 -0.55 8.34 8.04 1fylA1 PHE 248 HA -0.35 0.03 0.36 -0.75 4.62 3.90 1fylA1 PHE 248 HB2 -0.26 -0.01 0.00 -0.04 3.15 2.85 1fylA1 PHE 248 HB3 -0.51 0.08 0.16 -0.04 3.06 2.75 1fylA1 PHE 248 HD2 -0.47 -0.03 -0.08 -0.04 7.28 6.66 1fylA1 PHE 248 HE2 -0.18 0.02 -0.12 -0.04 7.38 7.06 1fylA1 PHE 248 HZ -0.18 0.08 -0.11 -0.04 7.32 7.06 1fylA1 VAL 249 H -0.39 0.69 0.00 -0.55 8.24 7.99 1fylA1 VAL 249 HA -0.55 0.01 0.33 -0.75 4.13 3.18 1fylA1 VAL 249 HB -0.18 0.06 0.16 -0.04 2.12 2.12 1fylA1 VAL 249 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 1fylA1 VAL 249 HG23 -0.58 0.01 0.01 -0.04 0.95 0.34 1fylA1 ARG 250 H -0.20 0.52 -0.20 -0.55 8.46 8.03 1fylA1 ARG 250 HA -0.12 -0.00 0.45 -0.75 4.34 3.91 1fylA1 ARG 250 HB2 -0.15 0.11 0.19 -0.04 1.90 2.01 1fylA1 ARG 250 HB3 -0.12 -0.03 -0.01 -0.04 1.80 1.60 1fylA1 ARG 250 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.58 1fylA1 ARG 250 HG3 -0.07 0.15 0.03 -0.04 1.67 1.74 1fylA1 ARG 250 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 1fylA1 ARG 250 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.09 1fylA1 GLN 251 H -0.39 0.53 -0.06 -0.55 8.47 8.00 1fylA1 GLN 251 HA -0.41 -0.01 0.46 -0.75 4.36 3.64 1fylA1 GLN 251 HB2 -0.85 0.16 0.21 -0.04 2.15 1.62 1fylA1 GLN 251 HB3 -2.18 -0.06 -0.03 -0.04 2.02 -0.29 1fylA1 GLN 251 HG2 -0.29 -0.02 0.05 -0.04 2.40 2.10 1fylA1 GLN 251 HG3 -0.31 -0.05 -0.01 -0.04 2.39 1.99 1fylA1 GLN 251 HE21 0.18 -0.09 0.02 -0.04 6.97 7.03 1fylA1 GLN 251 HE22 0.18 0.01 -0.01 -0.04 7.69 7.83 1fylA1 LEU 252 H -0.63 0.53 -0.12 -0.55 8.37 7.61 1fylA1 LEU 252 HA 0.06 -0.03 0.35 -0.75 4.35 3.98 1fylA1 LEU 252 HB2 -0.50 0.13 0.10 -0.04 1.64 1.33 1fylA1 LEU 252 HB3 -0.28 -0.05 -0.14 -0.04 1.64 1.13 1fylA1 LEU 252 HG -1.06 0.06 -0.07 -0.04 1.64 0.53 1fylA1 LEU 252 HD13 -1.63 -0.04 -0.18 -0.04 0.93 -0.96 1fylA1 LEU 252 HD23 -0.67 -0.01 -0.09 -0.04 0.89 0.08 1fylA1 ASN 253 H -0.20 0.38 -0.33 -0.55 8.53 7.84 1fylA1 ASN 253 HA -0.19 0.18 0.36 -0.75 4.76 4.35 1fylA1 ASN 253 HB2 -0.09 -0.06 0.14 -0.04 2.88 2.83 1fylA1 ASN 253 HB3 -0.12 0.21 0.23 -0.04 2.79 3.07 1fylA1 ASN 253 HD21 -0.04 -0.09 0.06 -0.04 7.03 6.91 1fylA1 ASN 253 HD22 -0.09 0.11 0.09 -0.04 7.74 7.80 1fylA1 TYR 255 HA 0.02 -0.12 0.35 -0.75 4.56 4.06 1fylA1 TYR 255 HB2 0.38 0.08 0.09 -0.04 3.06 3.58 1fylA1 TYR 255 HB3 0.23 -0.07 0.17 -0.04 2.98 3.27 1fylA1 TYR 255 HD2 0.10 0.12 0.05 -0.04 7.15 7.38 1fylA1 TYR 255 HE2 0.08 -0.04 0.04 -0.04 6.85 6.89 1fylA1 GLY 256 H -0.08 0.80 -0.02 -0.55 8.43 8.58 1fylA1 GLY 256 HA2 -0.10 -0.02 0.40 -0.51 4.01 3.78 1fylA1 GLY 256 HA3 -0.15 -0.06 0.59 -0.51 4.01 3.88 1fylA1 TRP 257 H 0.12 0.65 -0.25 -0.55 7.97 7.94 1fylA1 TRP 257 HA 0.08 0.11 0.56 -0.75 4.62 4.61 1fylA1 TRP 257 HB2 -0.13 0.05 -0.11 -0.04 3.23 2.99 1fylA1 TRP 257 HB3 -0.01 -0.10 -0.19 -0.04 3.23 2.89 1fylA1 TRP 257 HD1 0.13 0.18 -0.05 -0.04 7.22 7.43 1fylA1 TRP 257 HE1 0.13 -0.03 -0.06 -0.04 10.20 10.20 1fylA1 TRP 257 HE3 0.19 -0.05 -0.56 -0.04 7.59 7.14 1fylA1 TRP 257 HZ2 0.29 -0.00 -0.08 -0.04 7.44 7.61 1fylA1 TRP 257 HZ3 0.28 0.04 -0.13 -0.04 7.13 7.27 1fylA1 TRP 257 HH2 0.57 0.03 -0.10 -0.04 7.19 7.64 1fylA1 HIS 258 H 0.42 0.82 0.39 -0.55 8.41 9.49 1fylA1 HIS 258 HA 0.26 0.13 0.88 -0.75 4.63 5.15 1fylA1 HIS 258 HB2 0.14 0.01 0.03 -0.04 3.26 3.40 1fylA1 HIS 258 HB3 0.13 0.02 0.00 -0.04 3.20 3.31 1fylA1 HIS 258 HD2 0.05 0.06 -0.07 -0.04 6.97 6.97 1fylA1 HIS 258 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 1fylA1 LYS 259 H 0.36 0.11 0.13 -0.55 8.42 8.45 1fylA1 LYS 259 HA 0.02 0.19 0.60 -0.75 4.32 4.38 1fylA1 LYS 259 HB2 0.34 -0.02 0.11 -0.04 1.87 2.25 1fylA1 LYS 259 HB3 0.07 -0.04 0.11 -0.04 1.79 1.88 1fylA1 LYS 259 HG2 -0.31 0.19 -0.12 -0.04 1.46 1.17 1fylA1 LYS 259 HG3 -0.53 -0.06 0.09 -0.04 1.46 0.93 1fylA1 LYS 259 HD2 -0.78 -0.05 0.00 -0.04 1.69 0.82 1fylA1 LYS 259 HD3 -0.34 -0.04 -0.06 -0.04 1.68 1.19 1fylA1 LYS 259 HE2 -0.63 0.01 0.02 -0.04 2.99 2.34 1fylA1 LYS 259 HE3 -1.38 0.01 0.08 -0.04 2.99 1.66 1fylA1 VAL 260 H -0.10 0.65 0.40 -0.55 8.24 8.64 1fylA1 VAL 260 HA 0.02 0.08 0.61 -0.75 4.13 4.09 1fylA1 VAL 260 HB -0.06 -0.01 0.09 -0.04 2.12 2.10 1fylA1 VAL 260 HG13 -0.02 -0.04 -0.20 -0.04 0.97 0.67 1fylA1 VAL 260 HG23 0.08 0.01 -0.14 -0.04 0.95 0.86 1fylA1 GLN 261 H -0.03 0.22 0.05 -0.55 8.47 8.16 1fylA1 GLN 261 HA -0.11 0.14 0.86 -0.75 4.36 4.50 1fylA1 GLN 261 HB2 -0.04 0.01 0.20 -0.04 2.15 2.29 1fylA1 GLN 261 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.01 1fylA1 GLN 261 HG2 -0.06 0.10 -0.34 -0.04 2.40 2.07 1fylA1 GLN 261 HG3 -0.04 -0.01 -0.02 -0.04 2.39 2.28 1fylA1 GLN 261 HE21 -0.16 -0.02 -0.03 -0.04 6.97 6.71 1fylA1 GLN 261 HE22 -0.07 0.00 -0.05 -0.04 7.69 7.53 1fylA1 ASP 262 H -0.08 0.24 -0.12 -0.55 8.40 7.90 1fylA1 ASP 262 HA -0.03 0.24 0.83 -0.75 4.63 4.92 1fylA1 ASP 262 HB2 -0.02 0.01 0.12 -0.04 2.71 2.77 1fylA1 ASP 262 HB3 -0.02 -0.01 -0.11 -0.04 2.70 2.51 1fylA1 VAL 263 H -0.07 0.09 -0.15 -0.55 8.24 7.56 1fylA1 VAL 263 HA -0.04 0.18 0.78 -0.75 4.13 4.29 1fylA1 VAL 263 HB -0.08 -0.02 -0.01 -0.04 2.12 1.97 1fylA1 VAL 263 HG13 -0.05 -0.01 -0.45 -0.04 0.97 0.42 1fylA1 VAL 263 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.74 1fylA1 LYS 264 H -0.03 0.20 0.08 -0.55 8.42 8.12 1fylA1 LYS 264 HA -0.02 0.14 0.78 -0.75 4.32 4.46 1fylA1 LYS 264 HB2 -0.02 -0.01 0.22 -0.04 1.87 2.02 1fylA1 LYS 264 HB3 -0.01 0.05 0.03 -0.04 1.79 1.81 1fylA1 LYS 264 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 1fylA1 LYS 264 HG3 -0.02 0.01 -0.20 -0.04 1.46 1.20 1fylA1 LYS 264 HD2 -0.02 -0.03 0.11 -0.04 1.69 1.71 1fylA1 LYS 264 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 1fylA1 LYS 264 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1fylA1 LYS 264 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 1fylA1 SER 265 H -0.02 0.18 -0.03 -0.55 8.46 8.04 1fylA1 SER 265 HA -0.02 0.07 0.17 -0.75 4.49 3.96 1fylA1 SER 265 HB2 -0.01 0.02 0.05 -0.04 3.95 3.96 1fylA1 SER 265 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1fylA1 ASN 272 HA -0.00 -0.09 0.28 -0.75 4.76 4.19 1fylA1 ASN 272 HB2 -0.01 0.04 0.11 -0.04 2.88 2.99 1fylA1 ASN 272 HB3 -0.02 0.05 0.20 -0.04 2.79 2.98 1fylA1 ASN 272 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 1fylA1 ASN 272 HD22 0.01 0.02 0.07 -0.04 7.74 7.79 1fylA1 ASP 273 H -0.00 0.14 0.13 -0.55 8.40 8.12 1fylA1 ASP 273 HA -0.07 0.15 0.41 -0.75 4.63 4.37 1fylA1 ASP 273 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 1fylA1 ASP 273 HB3 0.05 0.00 0.11 -0.04 2.70 2.82 1fylA1 SER 274 H 0.03 -0.00 -0.58 -0.55 8.46 7.37 1fylA1 SER 274 HA 0.14 0.03 0.57 -0.75 4.49 4.48 1fylA1 SER 274 HB2 0.04 -0.03 0.08 -0.04 3.95 4.00 1fylA1 SER 274 HB3 0.05 0.19 0.03 -0.04 3.93 4.16 1fylA1 ARG 275 H 0.02 0.35 -0.13 -0.55 8.46 8.15 1fylA1 ARG 275 HA 0.10 0.23 0.63 -0.75 4.34 4.55 1fylA1 ARG 275 HB2 0.01 -0.02 0.14 -0.04 1.90 1.99 1fylA1 ARG 275 HB3 -0.04 0.05 0.15 -0.04 1.80 1.92 1fylA1 ARG 275 HG2 -0.03 -0.00 -0.34 -0.04 1.67 1.27 1fylA1 ARG 275 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 1fylA1 ARG 275 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1fylA1 ARG 275 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 1fylA1 TRP 276 H 0.20 0.72 0.33 -0.55 7.97 8.67 1fylA1 TRP 276 HA -0.18 0.17 0.94 -0.75 4.62 4.80 1fylA1 TRP 276 HB2 -0.02 -0.01 0.11 -0.04 3.23 3.27 1fylA1 TRP 276 HB3 -0.30 -0.01 -0.05 -0.04 3.23 2.83 1fylA1 TRP 276 HD1 -0.11 0.07 -0.54 -0.04 7.22 6.61 1fylA1 TRP 276 HE1 -0.05 0.05 -0.00 -0.04 10.20 10.16 1fylA1 TRP 276 HE3 -0.10 0.02 -0.05 -0.04 7.59 7.42 1fylA1 TRP 276 HZ2 0.18 -0.03 -0.01 -0.04 7.44 7.54 1fylA1 TRP 276 HZ3 0.31 -0.01 -0.02 -0.04 7.13 7.37 1fylA1 TRP 276 HH2 0.22 -0.03 -0.02 -0.04 7.19 7.33 1fylA1 GLU 277 H -0.37 0.27 0.24 -0.55 8.60 8.20 1fylA1 GLU 277 HA -0.15 0.34 0.99 -0.75 4.29 4.71 1fylA1 GLU 277 HB2 -0.08 -0.00 -0.23 -0.04 2.09 1.73 1fylA1 GLU 277 HB3 -0.10 -0.07 0.04 -0.04 1.99 1.82 1fylA1 GLU 277 HG2 0.04 0.04 -0.17 -0.04 2.34 2.21 1fylA1 GLU 277 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.22 1fylA1 PHE 278 H 0.12 0.65 0.33 -0.55 8.34 8.89 1fylA1 PHE 278 HA 0.21 0.31 1.10 -0.75 4.62 5.49 1fylA1 PHE 278 HB2 -0.01 -0.04 0.00 -0.04 3.15 3.06 1fylA1 PHE 278 HB3 0.30 0.05 -0.15 -0.04 3.06 3.22 1fylA1 PHE 278 HD2 0.07 0.04 -0.32 -0.04 7.28 7.03 1fylA1 PHE 278 HE2 0.24 -0.00 -0.15 -0.04 7.38 7.42 1fylA1 PHE 278 HZ 0.12 -0.04 -0.11 -0.04 7.32 7.25 1fylA1 GLU 279 H 0.44 0.66 0.35 -0.55 8.60 9.51 1fylA1 GLU 279 HA 0.49 0.25 0.94 -0.75 4.29 5.22 1fylA1 GLU 279 HB2 0.21 -0.11 -0.09 -0.04 2.09 2.06 1fylA1 GLU 279 HB3 0.21 -0.00 -0.01 -0.04 1.99 2.15 1fylA1 GLU 279 HG2 0.15 0.07 -0.04 -0.04 2.34 2.48 1fylA1 GLU 279 HG3 0.21 0.20 0.23 -0.04 2.34 2.95 1fylA1 ASN 280 H 0.08 0.24 0.18 -0.55 8.53 8.48 1fylA1 ASN 280 HA -0.18 0.32 1.02 -0.75 4.76 5.16 1fylA1 ASN 280 HB2 -1.74 -0.02 -0.01 -0.04 2.88 1.06 1fylA1 ASN 280 HB3 -0.43 0.10 0.08 -0.04 2.79 2.51 1fylA1 ASN 280 HD21 -0.73 0.50 0.11 -0.04 7.03 6.88 1fylA1 ASN 280 HD22 -2.87 -0.08 -0.17 -0.04 7.74 4.57 1fylA1 GLU 281 H -0.03 0.70 0.32 -0.55 8.60 9.04 1fylA1 GLU 281 HA 0.06 0.00 0.40 -0.75 4.29 3.99 1fylA1 GLU 281 HB2 -0.03 -0.00 0.19 -0.04 2.09 2.21 1fylA1 GLU 281 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.86 1fylA1 GLU 281 HG2 0.07 -0.06 0.08 -0.04 2.34 2.38 1fylA1 GLU 281 HG3 0.35 0.14 0.13 -0.04 2.34 2.92 1fylA1 ARG 282 H -0.15 0.09 -0.26 -0.55 8.46 7.59 1fylA1 ARG 282 HA -0.24 0.12 0.89 -0.75 4.34 4.36 1fylA1 ARG 282 HB2 -0.12 0.01 0.10 -0.04 1.90 1.85 1fylA1 ARG 282 HB3 -0.09 0.00 -0.02 -0.04 1.80 1.64 1fylA1 ARG 282 HG2 -0.10 0.02 -0.05 -0.04 1.67 1.51 1fylA1 ARG 282 HG3 -0.10 -0.07 -0.08 -0.04 1.67 1.38 1fylA1 ARG 282 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1fylA1 ARG 282 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.09 1fylA1 HIS 283 H -0.44 0.28 0.22 -0.55 8.41 7.92 1fylA1 HIS 283 HA -0.01 0.15 0.65 -0.75 4.63 4.66 1fylA1 HIS 283 HB2 0.01 -0.12 0.06 -0.04 3.26 3.18 1fylA1 HIS 283 HB3 0.00 0.17 -0.10 -0.04 3.20 3.23 1fylA1 HIS 283 HD2 0.01 0.22 -0.17 -0.04 6.97 6.98 1fylA1 HIS 283 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.65 1fylA1 ALA 284 H 0.12 0.18 0.05 -0.55 8.40 8.20 1fylA1 ALA 284 HA 0.04 0.11 0.24 -0.75 4.34 3.97 1fylA1 ALA 284 HB3 0.04 0.02 0.08 -0.04 1.41 1.51