============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 2 1.000 -16.315 44.726 -6.358 -99.200 -91.000 TYR 5 0.840 -6.278 45.955 -7.193 -99.200 -91.000 TRP 6 1.040 -4.355 39.940 -15.506 -99.200 -91.000 TRP6 6 1.020 -6.007 38.418 -16.211 -99.200 -91.000 PHE 11 1.000 5.804 36.450 -16.062 -99.200 -91.000 HIS 14 0.900 3.415 40.099 -21.657 -99.200 -91.000 TYR 16 0.840 4.243 31.215 -26.490 -99.200 -91.000 PHE 20 1.000 -3.403 36.924 -22.130 -99.200 -91.000 TYR 27 0.840 -13.196 41.473 -21.150 -99.200 -91.000 TRP 33 1.040 2.717 51.507 -18.936 -99.200 -91.000 TRP6 33 1.020 5.063 51.560 -19.133 -99.200 -91.000 PHE 37 1.000 3.480 37.666 -11.284 -99.200 -91.000 TYR 46 0.840 4.178 33.865 -6.177 -99.200 -91.000 PHE 51 1.000 8.609 35.015 6.222 -99.200 -91.000 HIS 78 0.900 12.376 36.925 6.914 -99.200 -91.000 PHE 82 1.000 10.355 41.548 3.139 -99.200 -91.000 HIS 85 0.900 15.480 38.128 -2.160 -99.200 -91.000 PHE 95 1.000 3.643 48.561 -5.148 -99.200 -91.000 PHE 103 1.000 5.258 32.675 6.653 -99.200 -91.000 TRP 106 1.040 6.654 28.939 10.026 -99.200 -91.000 TRP6 106 1.020 6.405 31.083 10.966 -99.200 -91.000 PHE 110 1.000 2.879 24.181 18.869 -99.200 -91.000 TRP 114 1.040 -5.352 21.986 12.679 -99.200 -91.000 TRP6 114 1.020 -6.327 23.502 11.200 -99.200 -91.000 TYR 120 0.840 6.807 24.071 9.666 -99.200 -91.000 HIS 132 0.900 14.595 22.730 29.684 -99.200 -91.000 PHE 134 1.000 16.875 14.752 34.308 -99.200 -91.000 TRP 135 1.040 11.621 21.136 32.163 -99.200 -91.000 TRP6 135 1.020 11.085 23.057 30.904 -99.200 -91.000 PHE 148 1.000 5.107 27.612 15.325 -99.200 -91.000 TYR 151 0.840 11.464 33.863 19.639 -99.200 -91.000 PHE 155 1.000 11.932 34.876 11.941 -99.200 -91.000 TRP 172 1.040 3.560 46.711 1.943 -99.200 -91.000 TRP6 172 1.020 4.644 45.183 0.526 -99.200 -91.000 TYR 174 0.840 2.438 38.497 6.395 -99.200 -91.000 TYR 175 0.840 -2.609 33.181 -0.907 -99.200 -91.000 TYR 177 0.840 -2.173 34.351 7.819 -99.200 -91.000 TYR 179 0.840 -4.907 30.397 6.495 -99.200 -91.000 TYR 181 0.840 -7.938 27.000 9.081 -99.200 -91.000 TRP 205 1.040 -0.330 39.430 16.727 -99.200 -91.000 TRP6 205 1.020 0.825 38.609 14.823 -99.200 -91.000 PHE 207 1.000 -6.044 39.364 10.808 -99.200 -91.000 TYR 218 0.840 -6.805 30.381 -4.781 -99.200 -91.000 TRP 221 1.040 -16.562 20.359 -10.906 -99.200 -91.000 TRP6 221 1.020 -17.869 18.418 -10.780 -99.200 -91.000 TYR 256 0.840 -4.221 36.970 -4.129 -99.200 -91.000 TYR 257 0.840 -13.324 34.103 -8.316 -99.200 -91.000 TRP 258 1.040 -6.339 29.365 -10.009 -99.200 -91.000 TRP6 258 1.020 -5.567 27.291 -9.187 -99.200 -91.000 TYR 259 0.840 -7.413 30.939 -14.589 -99.200 -91.000 TYR 261 0.840 -14.584 24.374 -11.087 -99.200 -91.000 PHE 289 1.000 -13.283 39.708 -8.479 -99.200 -91.000 TRP 292 1.040 -2.086 33.450 -8.020 -99.200 -91.000 TRP6 292 1.020 -2.036 31.102 -8.181 -99.200 -91.000 PHE 307 1.000 -6.266 33.101 -18.554 -99.200 -91.000 TYR 310 0.840 -12.523 30.797 -18.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fcvA1 GLU 10 HA 0.07 -0.10 0.21 -0.75 4.29 3.72 1fcvA1 GLU 10 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 1fcvA1 GLU 10 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.92 1fcvA1 GLU 10 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 1fcvA1 GLU 10 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 1fcvA1 PHE 11 H 0.13 0.08 0.01 -0.55 8.34 8.01 1fcvA1 PHE 11 HA 0.02 0.38 0.73 -0.75 4.62 4.99 1fcvA1 PHE 11 HB2 0.02 0.07 -0.27 -0.04 3.15 2.94 1fcvA1 PHE 11 HB3 0.01 0.01 0.12 -0.04 3.06 3.16 1fcvA1 PHE 11 HD2 0.04 0.19 -0.13 -0.04 7.28 7.34 1fcvA1 PHE 11 HE2 0.17 -0.06 -0.18 -0.04 7.38 7.27 1fcvA1 PHE 11 HZ 0.31 -0.12 -0.16 -0.04 7.32 7.30 1fcvA1 ASN 12 H -0.26 0.53 0.28 -0.55 8.53 8.53 1fcvA1 ASN 12 HA -0.22 0.17 0.96 -0.75 4.76 4.92 1fcvA1 ASN 12 HB2 -0.28 0.01 0.07 -0.04 2.88 2.64 1fcvA1 ASN 12 HB3 -0.52 -0.03 -0.03 -0.04 2.79 2.16 1fcvA1 ASN 12 HD21 -0.06 -0.03 -0.07 -0.04 7.03 6.83 1fcvA1 ASN 12 HD22 -0.13 0.07 -0.05 -0.04 7.74 7.59 1fcvA1 VAL 13 H -0.30 0.25 0.27 -0.55 8.24 7.91 1fcvA1 VAL 13 HA -0.56 0.17 0.95 -0.75 4.13 3.94 1fcvA1 VAL 13 HB -0.21 0.03 0.13 -0.04 2.12 2.03 1fcvA1 VAL 13 HG13 -0.57 -0.03 -0.08 -0.04 0.97 0.25 1fcvA1 VAL 13 HG23 -0.35 0.03 -0.10 -0.04 0.95 0.49 1fcvA1 TYR 14 H -0.10 0.45 0.37 -0.55 8.29 8.46 1fcvA1 TYR 14 HA 0.02 0.24 1.02 -0.75 4.56 5.09 1fcvA1 TYR 14 HB2 -0.08 -0.03 0.04 -0.04 3.06 2.95 1fcvA1 TYR 14 HB3 0.00 -0.02 -0.26 -0.04 2.98 2.66 1fcvA1 TYR 14 HD2 -0.06 0.01 -0.17 -0.04 7.15 6.90 1fcvA1 TYR 14 HE2 -0.07 0.03 -0.09 -0.04 6.85 6.68 1fcvA1 TRP 15 H 0.37 0.50 0.22 -0.55 7.97 8.52 1fcvA1 TRP 15 HA 0.11 0.05 0.66 -0.75 4.62 4.69 1fcvA1 TRP 15 HB2 0.08 0.02 -0.12 -0.04 3.23 3.17 1fcvA1 TRP 15 HB3 0.11 0.05 0.17 -0.04 3.23 3.51 1fcvA1 TRP 15 HD1 0.13 0.05 -0.05 -0.04 7.22 7.31 1fcvA1 TRP 15 HE1 0.03 -0.02 -0.01 -0.04 10.20 10.16 1fcvA1 TRP 15 HE3 0.13 0.08 -0.09 -0.04 7.59 7.67 1fcvA1 TRP 15 HZ2 0.00 -0.05 -0.07 -0.04 7.44 7.28 1fcvA1 TRP 15 HZ3 0.16 0.01 -0.08 -0.04 7.13 7.18 1fcvA1 TRP 15 HH2 0.37 -0.03 -0.07 -0.04 7.19 7.42 1fcvA1 ASN 16 H -0.21 0.70 0.29 -0.55 8.53 8.76 1fcvA1 ASN 16 HA 0.02 0.20 0.74 -0.75 4.76 4.96 1fcvA1 ASN 16 HB2 0.03 0.03 -0.26 -0.04 2.88 2.64 1fcvA1 ASN 16 HB3 0.12 0.02 -0.07 -0.04 2.79 2.81 1fcvA1 ASN 16 HD21 -0.35 -0.09 -0.05 -0.04 7.03 6.50 1fcvA1 ASN 16 HD22 -0.13 0.16 0.05 -0.04 7.74 7.78 1fcvA1 VAL 17 H -1.13 0.12 -0.02 -0.55 8.24 6.65 1fcvA1 VAL 17 HA -0.54 0.07 0.77 -0.75 4.13 3.67 1fcvA1 VAL 17 HB -1.48 -0.03 0.02 -0.04 2.12 0.59 1fcvA1 VAL 17 HG13 -0.63 -0.03 -0.23 -0.04 0.97 0.04 1fcvA1 VAL 17 HG23 -1.02 0.02 -0.26 -0.04 0.95 -0.35 1fcvA1 PRO 18 HA -0.04 0.16 0.39 -0.51 4.44 4.44 1fcvA1 PRO 18 HB2 -0.72 -0.04 0.19 -0.04 2.28 1.68 1fcvA1 PRO 18 HB3 -0.71 0.11 0.08 -0.04 2.02 1.46 1fcvA1 PRO 18 HG2 -0.48 0.00 -0.24 -0.04 2.03 1.28 1fcvA1 PRO 18 HG3 -0.46 -0.05 -0.12 -0.04 2.03 1.36 1fcvA1 PRO 18 HD2 -0.55 -0.03 -0.06 -0.04 3.68 3.00 1fcvA1 PRO 18 HD3 -0.47 0.36 0.21 -0.04 3.65 3.71 1fcvA1 THR 19 H -0.04 0.65 -0.12 -0.55 8.28 8.23 1fcvA1 THR 19 HA -0.34 0.05 0.28 -0.75 4.39 3.63 1fcvA1 THR 19 HB -0.22 -0.00 0.02 -0.04 4.32 4.07 1fcvA1 THR 19 HG23 -0.65 -0.02 -0.11 -0.04 1.22 0.40 1fcvA1 PHE 20 H -0.09 0.13 -0.39 -0.55 8.34 7.43 1fcvA1 PHE 20 HA -1.45 0.14 0.46 -0.75 4.62 3.02 1fcvA1 PHE 20 HB2 -0.14 0.02 0.12 -0.04 3.15 3.11 1fcvA1 PHE 20 HB3 -0.08 0.12 0.14 -0.04 3.06 3.21 1fcvA1 PHE 20 HD2 -0.17 0.00 -0.13 -0.04 7.28 6.95 1fcvA1 PHE 20 HE2 -0.62 0.01 0.01 -0.04 7.38 6.73 1fcvA1 PHE 20 HZ -0.27 -0.00 0.03 -0.04 7.32 7.03 1fcvA1 MET 21 H -1.22 0.35 -0.17 -0.55 8.47 6.89 1fcvA1 MET 21 HA -0.41 0.03 0.47 -0.75 4.52 3.87 1fcvA1 MET 21 HB2 -0.40 0.04 -0.01 -0.04 2.15 1.73 1fcvA1 MET 21 HB3 -0.28 0.01 0.08 -0.04 2.03 1.80 1fcvA1 MET 21 HG2 -1.39 0.05 0.16 -0.04 2.63 1.41 1fcvA1 MET 21 HG3 -0.54 -0.04 0.07 -0.04 2.56 2.01 1fcvA1 MET 21 HE3 -0.15 0.02 0.04 -0.04 2.10 1.97 1fcvA1 CYS 22 H -0.18 0.52 -0.42 -0.55 8.50 7.87 1fcvA1 CYS 22 HA 0.16 0.10 0.75 -0.75 4.58 4.83 1fcvA1 CYS 22 HB2 0.44 0.24 0.11 -0.04 2.97 3.73 1fcvA1 CYS 22 HB3 0.43 -0.13 0.15 -0.04 2.97 3.37 1fcvA1 HIS 23 H -0.06 0.48 -0.16 -0.55 8.41 8.13 1fcvA1 HIS 23 HA 0.07 0.08 0.15 -0.75 4.63 4.18 1fcvA1 HIS 23 HB2 0.06 0.11 0.19 -0.04 3.26 3.58 1fcvA1 HIS 23 HB3 0.03 -0.03 0.06 -0.04 3.20 3.22 1fcvA1 HIS 23 HD2 0.21 0.29 0.03 -0.04 6.97 7.45 1fcvA1 HIS 23 HE1 0.14 0.19 -0.14 -0.04 7.75 7.90 1fcvA1 LYS 24 H -0.10 0.19 -0.25 -0.55 8.42 7.71 1fcvA1 LYS 24 HA -0.06 0.07 0.28 -0.75 4.32 3.86 1fcvA1 LYS 24 HB2 -0.21 -0.00 0.05 -0.04 1.87 1.66 1fcvA1 LYS 24 HB3 -0.17 0.02 0.05 -0.04 1.79 1.65 1fcvA1 LYS 24 HG2 -0.66 0.06 -0.16 -0.04 1.46 0.66 1fcvA1 LYS 24 HG3 -1.43 0.00 -0.41 -0.04 1.46 -0.42 1fcvA1 LYS 24 HD2 -0.74 -0.02 -0.06 -0.04 1.69 0.83 1fcvA1 LYS 24 HD3 -0.38 -0.04 -0.06 -0.04 1.68 1.16 1fcvA1 LYS 24 HE2 -0.13 -0.03 0.00 -0.04 2.99 2.80 1fcvA1 LYS 24 HE3 -0.15 -0.02 0.00 -0.04 2.99 2.78 1fcvA1 TYR 25 H -0.05 0.42 -0.53 -0.55 8.29 7.57 1fcvA1 TYR 25 HA 0.03 0.19 0.90 -0.75 4.56 4.92 1fcvA1 TYR 25 HB2 0.06 0.03 0.07 -0.04 3.06 3.17 1fcvA1 TYR 25 HB3 0.03 -0.03 0.18 -0.04 2.98 3.11 1fcvA1 TYR 25 HD2 0.04 0.06 -0.00 -0.04 7.15 7.22 1fcvA1 TYR 25 HE2 0.01 0.06 -0.15 -0.04 6.85 6.73 1fcvA1 GLY 26 H 0.08 0.61 -0.14 -0.55 8.43 8.43 1fcvA1 GLY 26 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 1fcvA1 GLY 26 HA3 0.05 0.11 0.63 -0.51 4.01 4.28 1fcvA1 LEU 27 H 0.16 0.30 -0.21 -0.55 8.37 8.08 1fcvA1 LEU 27 HA -0.06 0.06 0.69 -0.75 4.35 4.29 1fcvA1 LEU 27 HB2 0.29 0.03 0.11 -0.04 1.64 2.03 1fcvA1 LEU 27 HB3 -0.19 -0.07 0.02 -0.04 1.64 1.36 1fcvA1 LEU 27 HG 0.17 0.04 -0.15 -0.04 1.64 1.67 1fcvA1 LEU 27 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.91 1fcvA1 LEU 27 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.67 1fcvA1 ARG 28 H -0.05 0.18 0.10 -0.55 8.46 8.13 1fcvA1 ARG 28 HA 0.22 0.31 0.85 -0.75 4.34 4.97 1fcvA1 ARG 28 HB2 -0.09 -0.07 0.04 -0.04 1.90 1.74 1fcvA1 ARG 28 HB3 -0.22 0.06 0.07 -0.04 1.80 1.66 1fcvA1 ARG 28 HG2 -0.15 0.04 -0.37 -0.04 1.67 1.15 1fcvA1 ARG 28 HG3 -0.08 0.08 -0.19 -0.04 1.67 1.44 1fcvA1 ARG 28 HD2 -0.14 0.03 -0.06 -0.04 3.22 3.00 1fcvA1 ARG 28 HD3 -0.15 -0.02 -0.03 -0.04 3.22 2.98 1fcvA1 PHE 29 H -0.27 0.08 -0.18 -0.55 8.34 7.42 1fcvA1 PHE 29 HA -0.02 -0.03 0.25 -0.75 4.62 4.06 1fcvA1 PHE 29 HB2 0.13 0.18 -0.24 -0.04 3.15 3.18 1fcvA1 PHE 29 HB3 -0.13 -0.04 0.14 -0.04 3.06 2.98 1fcvA1 PHE 29 HD2 0.15 0.06 -0.21 -0.04 7.28 7.24 1fcvA1 PHE 29 HE2 0.21 0.02 -0.07 -0.04 7.38 7.50 1fcvA1 PHE 29 HZ 0.29 0.09 -0.00 -0.04 7.32 7.66 1fcvA1 GLU 30 H -0.06 0.07 -0.35 -0.55 8.60 7.71 1fcvA1 GLU 30 HA -0.05 0.15 0.27 -0.75 4.29 3.90 1fcvA1 GLU 30 HB2 -0.09 0.01 -0.07 -0.04 2.09 1.91 1fcvA1 GLU 30 HB3 -0.07 0.05 0.07 -0.04 1.99 2.00 1fcvA1 GLU 30 HG2 -0.08 0.07 -0.00 -0.04 2.34 2.29 1fcvA1 GLU 30 HG3 -0.07 0.05 -0.07 -0.04 2.34 2.21 1fcvA1 GLU 31 H -0.11 0.05 -0.38 -0.55 8.60 7.61 1fcvA1 GLU 31 HA -0.19 0.06 0.38 -0.75 4.29 3.78 1fcvA1 GLU 31 HB2 -0.30 0.07 0.03 -0.04 2.09 1.85 1fcvA1 GLU 31 HB3 -0.15 0.02 0.01 -0.04 1.99 1.82 1fcvA1 GLU 31 HG2 -0.03 0.06 -0.25 -0.04 2.34 2.09 1fcvA1 GLU 31 HG3 -0.00 0.08 -0.10 -0.04 2.34 2.27 1fcvA1 VAL 32 H -0.17 0.47 -0.33 -0.55 8.24 7.67 1fcvA1 VAL 32 HA -0.14 0.03 0.33 -0.75 4.13 3.59 1fcvA1 VAL 32 HB -0.43 0.10 0.12 -0.04 2.12 1.86 1fcvA1 VAL 32 HG13 -0.72 0.03 -0.19 -0.04 0.97 0.04 1fcvA1 VAL 32 HG23 -1.25 -0.03 0.02 -0.04 0.95 -0.36 1fcvA1 SER 33 H -0.13 0.15 -0.13 -0.55 8.46 7.80 1fcvA1 SER 33 HA -0.06 0.17 0.90 -0.75 4.49 4.74 1fcvA1 SER 33 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 1fcvA1 SER 33 HB3 -0.03 0.09 0.06 -0.04 3.93 4.00 1fcvA1 GLU 34 H -0.11 0.50 0.15 -0.55 8.60 8.60 1fcvA1 GLU 34 HA -0.08 0.12 0.43 -0.75 4.29 4.02 1fcvA1 GLU 34 HB2 -0.11 -0.06 -0.04 -0.04 2.09 1.84 1fcvA1 GLU 34 HB3 -0.10 0.00 -0.01 -0.04 1.99 1.85 1fcvA1 GLU 34 HG2 -0.05 0.03 0.03 -0.04 2.34 2.31 1fcvA1 GLU 34 HG3 -0.05 -0.00 0.05 -0.04 2.34 2.29 1fcvA1 LYS 35 H -0.30 0.33 -0.12 -0.55 8.42 7.77 1fcvA1 LYS 35 HA -0.21 0.33 1.22 -0.75 4.32 4.90 1fcvA1 LYS 35 HB2 -1.19 0.05 -0.13 -0.04 1.87 0.56 1fcvA1 LYS 35 HB3 -0.38 0.02 0.04 -0.04 1.79 1.44 1fcvA1 LYS 35 HG2 -0.25 -0.01 -0.16 -0.04 1.46 1.01 1fcvA1 LYS 35 HG3 -0.42 -0.12 0.01 -0.04 1.46 0.89 1fcvA1 LYS 35 HD2 -0.17 0.01 -0.04 -0.04 1.69 1.44 1fcvA1 LYS 35 HD3 -0.21 -0.09 -0.04 -0.04 1.68 1.30 1fcvA1 LYS 35 HE2 -0.38 -0.01 -0.07 -0.04 2.99 2.49 1fcvA1 LYS 35 HE3 -0.35 0.08 -0.07 -0.04 2.99 2.60 1fcvA1 TYR 36 H -0.30 0.31 -0.03 -0.55 8.29 7.72 1fcvA1 TYR 36 HA -0.03 0.25 0.87 -0.75 4.56 4.90 1fcvA1 TYR 36 HB2 -0.07 0.06 0.13 -0.04 3.06 3.14 1fcvA1 TYR 36 HB3 -0.02 0.06 0.12 -0.04 2.98 3.10 1fcvA1 TYR 36 HD2 -0.08 0.06 -0.19 -0.04 7.15 6.90 1fcvA1 TYR 36 HE2 -0.07 -0.04 -0.18 -0.04 6.85 6.51 1fcvA1 GLY 37 H -0.04 0.15 -0.25 -0.55 8.43 7.75 1fcvA1 GLY 37 HA2 -0.02 0.07 0.28 -0.51 4.01 3.83 1fcvA1 GLY 37 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 1fcvA1 ILE 38 H 0.00 0.27 -0.19 -0.55 8.25 7.79 1fcvA1 ILE 38 HA -0.05 0.16 0.62 -0.75 4.18 4.16 1fcvA1 ILE 38 HB -0.01 -0.10 -0.15 -0.04 1.89 1.58 1fcvA1 ILE 38 HG12 0.03 0.11 -0.17 -0.04 1.49 1.42 1fcvA1 ILE 38 HG13 0.08 0.08 -0.20 -0.04 1.21 1.13 1fcvA1 ILE 38 HG23 0.18 -0.01 -0.34 -0.04 0.93 0.72 1fcvA1 ILE 38 HD13 0.15 -0.05 -0.09 -0.04 0.88 0.84 1fcvA1 LEU 39 H -0.18 0.73 0.35 -0.55 8.37 8.72 1fcvA1 LEU 39 HA -0.03 0.03 0.70 -0.75 4.35 4.29 1fcvA1 LEU 39 HB2 -0.40 0.00 0.16 -0.04 1.64 1.37 1fcvA1 LEU 39 HB3 -0.04 -0.07 -0.00 -0.04 1.64 1.49 1fcvA1 LEU 39 HG -0.32 0.11 0.13 -0.04 1.64 1.51 1fcvA1 LEU 39 HD13 -0.38 -0.00 -0.03 -0.04 0.93 0.48 1fcvA1 LEU 39 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 1fcvA1 GLN 40 H 0.07 0.23 0.15 -0.55 8.47 8.37 1fcvA1 GLN 40 HA 0.23 0.12 0.80 -0.75 4.36 4.75 1fcvA1 GLN 40 HB2 0.01 0.04 -0.26 -0.04 2.15 1.89 1fcvA1 GLN 40 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 1fcvA1 GLN 40 HG2 0.10 0.10 -0.20 -0.04 2.40 2.36 1fcvA1 GLN 40 HG3 0.18 0.02 0.01 -0.04 2.39 2.57 1fcvA1 GLN 40 HE21 -0.06 0.16 -0.06 -0.04 6.97 6.97 1fcvA1 GLN 40 HE22 0.10 0.02 -0.03 -0.04 7.69 7.73 1fcvA1 ASN 41 H 0.23 0.26 0.09 -0.55 8.53 8.56 1fcvA1 ASN 41 HA 0.19 -0.09 0.51 -0.75 4.76 4.63 1fcvA1 ASN 41 HB2 0.19 0.23 -0.01 -0.04 2.88 3.26 1fcvA1 ASN 41 HB3 0.18 0.02 -0.09 -0.04 2.79 2.85 1fcvA1 ASN 41 HD21 0.02 0.31 0.15 -0.04 7.03 7.47 1fcvA1 ASN 41 HD22 0.10 0.39 -0.23 -0.04 7.74 7.96 1fcvA1 TRP 42 H 0.35 0.05 0.20 -0.55 7.97 8.02 1fcvA1 TRP 42 HA 0.04 0.01 0.43 -0.75 4.62 4.34 1fcvA1 TRP 42 HB2 0.04 0.05 0.19 -0.04 3.23 3.47 1fcvA1 TRP 42 HB3 0.04 -0.01 0.17 -0.04 3.23 3.38 1fcvA1 TRP 42 HD1 0.01 0.02 0.07 -0.04 7.22 7.28 1fcvA1 TRP 42 HE1 0.01 0.01 0.02 -0.04 10.20 10.19 1fcvA1 TRP 42 HE3 0.03 -0.02 -0.04 -0.04 7.59 7.52 1fcvA1 TRP 42 HZ2 0.01 0.00 -0.00 -0.04 7.44 7.40 1fcvA1 TRP 42 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 1fcvA1 TRP 42 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 1fcvA1 MET 43 H -0.33 0.12 0.21 -0.55 8.47 7.93 1fcvA1 MET 43 HA -0.37 -0.00 0.37 -0.75 4.52 3.77 1fcvA1 MET 43 HB2 -0.51 0.19 -0.17 -0.04 2.15 1.62 1fcvA1 MET 43 HB3 -0.37 -0.01 0.19 -0.04 2.03 1.81 1fcvA1 MET 43 HG2 -0.75 -0.00 0.05 -0.04 2.63 1.89 1fcvA1 MET 43 HG3 -2.19 -0.06 -0.09 -0.04 2.56 0.18 1fcvA1 MET 43 HE3 -0.28 -0.00 0.02 -0.04 2.10 1.79 1fcvA1 ASP 44 H 0.04 0.39 -0.21 -0.55 8.40 8.07 1fcvA1 ASP 44 HA 0.22 0.06 0.20 -0.75 4.63 4.36 1fcvA1 ASP 44 HB2 0.16 0.01 -0.12 -0.04 2.71 2.71 1fcvA1 ASP 44 HB3 0.29 0.08 -0.09 -0.04 2.70 2.94 1fcvA1 LYS 45 H 0.13 0.30 -0.52 -0.55 8.42 7.78 1fcvA1 LYS 45 HA 0.19 -0.04 0.57 -0.75 4.32 4.28 1fcvA1 LYS 45 HB2 0.13 0.07 0.01 -0.04 1.87 2.04 1fcvA1 LYS 45 HB3 0.08 0.06 0.04 -0.04 1.79 1.93 1fcvA1 LYS 45 HG2 0.07 -0.07 0.05 -0.04 1.46 1.47 1fcvA1 LYS 45 HG3 0.04 0.07 -0.05 -0.04 1.46 1.48 1fcvA1 LYS 45 HD2 0.10 0.03 0.02 -0.04 1.69 1.80 1fcvA1 LYS 45 HD3 0.06 0.01 0.04 -0.04 1.68 1.76 1fcvA1 LYS 45 HE2 -0.09 0.00 0.00 -0.04 2.99 2.87 1fcvA1 LYS 45 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1fcvA1 PHE 46 H 0.12 0.05 0.16 -0.55 8.34 8.12 1fcvA1 PHE 46 HA 0.14 0.03 0.35 -0.75 4.62 4.38 1fcvA1 PHE 46 HB2 -0.36 -0.08 0.16 -0.04 3.15 2.83 1fcvA1 PHE 46 HB3 -0.20 0.01 0.13 -0.04 3.06 2.96 1fcvA1 PHE 46 HD2 0.06 0.04 -0.03 -0.04 7.28 7.30 1fcvA1 PHE 46 HE2 0.09 0.02 -0.14 -0.04 7.38 7.31 1fcvA1 PHE 46 HZ 0.26 -0.00 0.00 -0.04 7.32 7.54 1fcvA1 ARG 47 H 0.02 0.04 0.02 -0.55 8.46 7.99 1fcvA1 ARG 47 HA -0.19 0.33 1.06 -0.75 4.34 4.78 1fcvA1 ARG 47 HB2 -0.09 -0.02 0.18 -0.04 1.90 1.93 1fcvA1 ARG 47 HB3 -0.20 0.12 0.13 -0.04 1.80 1.82 1fcvA1 ARG 47 HG2 -0.31 -0.07 0.09 -0.04 1.67 1.34 1fcvA1 ARG 47 HG3 -0.11 -0.17 0.01 -0.04 1.67 1.36 1fcvA1 ARG 47 HD2 -0.08 0.01 0.09 -0.04 3.22 3.20 1fcvA1 ARG 47 HD3 -0.14 0.09 -0.03 -0.04 3.22 3.09 1fcvA1 GLY 48 H -0.06 0.60 0.20 -0.55 8.43 8.63 1fcvA1 GLY 48 HA2 0.02 0.14 0.42 -0.51 4.01 4.09 1fcvA1 GLY 48 HA3 0.11 -0.12 0.40 -0.51 4.01 3.90 1fcvA1 GLU 49 H 0.15 0.06 0.17 -0.55 8.60 8.44 1fcvA1 GLU 49 HA 0.36 0.16 0.33 -0.75 4.29 4.39 1fcvA1 GLU 49 HB2 0.10 0.10 0.10 -0.04 2.09 2.34 1fcvA1 GLU 49 HB3 0.10 -0.03 0.10 -0.04 1.99 2.12 1fcvA1 GLU 49 HG2 0.10 0.10 -0.23 -0.04 2.34 2.27 1fcvA1 GLU 49 HG3 0.05 0.05 0.01 -0.04 2.34 2.40 1fcvA1 GLU 50 H 0.17 -0.09 -0.24 -0.55 8.60 7.89 1fcvA1 GLU 50 HA 0.15 0.25 0.80 -0.75 4.29 4.73 1fcvA1 GLU 50 HB2 0.20 -0.09 -0.12 -0.04 2.09 2.04 1fcvA1 GLU 50 HB3 0.31 0.07 -0.18 -0.04 1.99 2.15 1fcvA1 GLU 50 HG2 0.15 -0.15 -0.25 -0.04 2.34 2.05 1fcvA1 GLU 50 HG3 0.15 -0.04 -0.44 -0.04 2.34 1.96 1fcvA1 ILE 51 H 0.12 0.00 0.01 -0.55 8.25 7.83 1fcvA1 ILE 51 HA 0.02 0.41 0.63 -0.75 4.18 4.49 1fcvA1 ILE 51 HB -0.13 0.08 -0.27 -0.04 1.89 1.53 1fcvA1 ILE 51 HG12 -0.09 -0.08 -0.22 -0.04 1.49 1.07 1fcvA1 ILE 51 HG13 -0.14 0.19 0.03 -0.04 1.21 1.25 1fcvA1 ILE 51 HG23 0.08 -0.04 -0.13 -0.04 0.93 0.79 1fcvA1 ILE 51 HD13 -0.12 -0.02 -0.21 -0.04 0.88 0.50 1fcvA1 ALA 52 H -0.07 0.63 0.22 -0.55 8.40 8.63 1fcvA1 ALA 52 HA -0.26 0.09 0.76 -0.75 4.34 4.18 1fcvA1 ALA 52 HB3 -0.30 0.02 0.00 -0.04 1.41 1.10 1fcvA1 ILE 53 H -0.39 0.17 0.12 -0.55 8.25 7.61 1fcvA1 ILE 53 HA -0.10 0.28 0.96 -0.75 4.18 4.57 1fcvA1 ILE 53 HB -0.07 0.03 -0.01 -0.04 1.89 1.80 1fcvA1 ILE 53 HG12 -0.54 -0.07 -0.26 -0.04 1.49 0.57 1fcvA1 ILE 53 HG13 -0.14 0.13 -0.02 -0.04 1.21 1.15 1fcvA1 ILE 53 HG23 -0.41 -0.01 0.01 -0.04 0.93 0.47 1fcvA1 ILE 53 HD13 -0.12 -0.02 -0.08 -0.04 0.88 0.62 1fcvA1 LEU 54 H -0.02 0.79 0.29 -0.55 8.37 8.88 1fcvA1 LEU 54 HA -0.03 0.14 0.84 -0.75 4.35 4.54 1fcvA1 LEU 54 HB2 0.21 -0.06 0.16 -0.04 1.64 1.91 1fcvA1 LEU 54 HB3 0.18 -0.00 -0.02 -0.04 1.64 1.76 1fcvA1 LEU 54 HG 0.20 0.02 -0.29 -0.04 1.64 1.53 1fcvA1 LEU 54 HD13 0.28 0.00 -0.13 -0.04 0.93 1.04 1fcvA1 LEU 54 HD23 0.03 0.04 -0.20 -0.04 0.89 0.71 1fcvA1 TYR 55 H 0.04 0.19 0.05 -0.55 8.29 8.02 1fcvA1 TYR 55 HA 0.08 0.08 0.81 -0.75 4.56 4.78 1fcvA1 TYR 55 HB2 0.11 0.01 0.17 -0.04 3.06 3.31 1fcvA1 TYR 55 HB3 0.09 0.01 0.04 -0.04 2.98 3.08 1fcvA1 TYR 55 HD2 0.09 0.02 0.02 -0.04 7.15 7.24 1fcvA1 TYR 55 HE2 0.17 -0.01 -0.02 -0.04 6.85 6.95 1fcvA1 ASP 56 H 0.25 0.67 0.36 -0.55 8.40 9.13 1fcvA1 ASP 56 HA 0.33 -0.00 0.40 -0.75 4.63 4.60 1fcvA1 ASP 56 HB2 0.16 -0.09 0.01 -0.04 2.71 2.75 1fcvA1 ASP 56 HB3 0.20 0.06 -0.17 -0.04 2.70 2.75 1fcvA1 PRO 57 HA 0.37 0.12 0.41 -0.51 4.44 4.82 1fcvA1 PRO 57 HB2 0.45 0.01 -0.04 -0.04 2.28 2.66 1fcvA1 PRO 57 HB3 0.28 0.00 -0.05 -0.04 2.02 2.21 1fcvA1 PRO 57 HG2 0.54 0.01 -0.11 -0.04 2.03 2.43 1fcvA1 PRO 57 HG3 0.43 0.03 -0.08 -0.04 2.03 2.37 1fcvA1 PRO 57 HD2 0.44 0.03 -0.01 -0.04 3.68 4.09 1fcvA1 PRO 57 HD3 0.30 0.14 -0.55 -0.04 3.65 3.50 1fcvA1 GLY 58 H 0.26 0.10 0.07 -0.55 8.43 8.30 1fcvA1 GLY 58 HA2 -0.07 -0.04 0.13 -0.51 4.01 3.52 1fcvA1 GLY 58 HA3 0.02 0.06 0.42 -0.51 4.01 3.99 1fcvA1 MET 59 H 0.58 0.14 -0.04 -0.55 8.47 8.60 1fcvA1 MET 59 HA 0.19 0.20 0.67 -0.75 4.52 4.83 1fcvA1 MET 59 HB2 0.10 -0.01 -0.23 -0.04 2.15 1.97 1fcvA1 MET 59 HB3 0.15 -0.06 0.06 -0.04 2.03 2.14 1fcvA1 MET 59 HG2 0.13 0.02 -0.05 -0.04 2.63 2.68 1fcvA1 MET 59 HG3 0.11 0.05 0.00 -0.04 2.56 2.69 1fcvA1 MET 59 HE3 0.05 0.02 -0.05 -0.04 2.10 2.08 1fcvA1 PHE 60 H 0.26 0.25 -0.21 -0.55 8.34 8.08 1fcvA1 PHE 60 HA -0.30 0.05 0.52 -0.75 4.62 4.13 1fcvA1 PHE 60 HB2 0.11 -0.03 -0.04 -0.04 3.15 3.15 1fcvA1 PHE 60 HB3 0.04 0.11 -0.21 -0.04 3.06 2.96 1fcvA1 PHE 60 HD2 -0.17 0.08 -0.04 -0.04 7.28 7.11 1fcvA1 PHE 60 HE2 -0.23 0.02 -0.13 -0.04 7.38 6.99 1fcvA1 PHE 60 HZ -0.22 0.01 -0.04 -0.04 7.32 7.03 1fcvA1 PRO 61 HA 0.14 0.18 0.20 -0.51 4.44 4.45 1fcvA1 PRO 61 HB2 0.10 -0.06 -0.49 -0.04 2.28 1.80 1fcvA1 PRO 61 HB3 -0.02 0.16 -0.30 -0.04 2.02 1.81 1fcvA1 PRO 61 HG2 -0.79 -0.05 -0.05 -0.04 2.03 1.10 1fcvA1 PRO 61 HG3 -0.43 0.07 0.03 -0.04 2.03 1.66 1fcvA1 PRO 61 HD2 0.05 0.05 0.11 -0.04 3.68 3.84 1fcvA1 PRO 61 HD3 -0.40 0.12 0.22 -0.04 3.65 3.55 1fcvA1 ALA 62 H 0.22 0.34 0.25 -0.55 8.40 8.66 1fcvA1 ALA 62 HA 0.62 0.20 0.46 -0.75 4.34 4.87 1fcvA1 ALA 62 HB3 0.25 -0.01 -0.08 -0.04 1.41 1.53 1fcvA1 LEU 63 H 0.34 0.25 0.16 -0.55 8.37 8.57 1fcvA1 LEU 63 HA 0.03 0.22 1.04 -0.75 4.35 4.88 1fcvA1 LEU 63 HB2 -0.31 0.02 0.17 -0.04 1.64 1.48 1fcvA1 LEU 63 HB3 -0.14 0.01 0.00 -0.04 1.64 1.47 1fcvA1 LEU 63 HG -0.21 0.06 -0.24 -0.04 1.64 1.21 1fcvA1 LEU 63 HD13 -0.74 -0.00 -0.19 -0.04 0.93 -0.04 1fcvA1 LEU 63 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.70 1fcvA1 LEU 64 H 0.04 0.70 0.38 -0.55 8.37 8.93 1fcvA1 LEU 64 HA 0.05 0.21 0.95 -0.75 4.35 4.80 1fcvA1 LEU 64 HB2 0.05 -0.04 0.01 -0.04 1.64 1.62 1fcvA1 LEU 64 HB3 0.05 -0.00 0.04 -0.04 1.64 1.68 1fcvA1 LEU 64 HG 0.10 -0.06 -0.37 -0.04 1.64 1.26 1fcvA1 LEU 64 HD13 0.08 0.00 -0.08 -0.04 0.93 0.89 1fcvA1 LEU 64 HD23 0.08 0.04 -0.05 -0.04 0.89 0.92 1fcvA1 LYS 65 H 0.03 0.22 0.16 -0.55 8.42 8.28 1fcvA1 LYS 65 HA 0.01 0.30 0.94 -0.75 4.32 4.81 1fcvA1 LYS 65 HB2 0.00 0.01 -0.24 -0.04 1.87 1.60 1fcvA1 LYS 65 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1fcvA1 LYS 65 HG2 0.01 0.18 -0.31 -0.04 1.46 1.30 1fcvA1 LYS 65 HG3 0.00 0.04 -0.23 -0.04 1.46 1.23 1fcvA1 LYS 65 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1fcvA1 LYS 65 HD3 0.01 -0.06 -0.08 -0.04 1.68 1.51 1fcvA1 LYS 65 HE2 0.01 -0.05 -0.12 -0.04 2.99 2.79 1fcvA1 LYS 65 HE3 0.01 0.09 -0.09 -0.04 2.99 2.95 1fcvA1 ASP 66 H 0.01 0.52 0.14 -0.55 8.40 8.53 1fcvA1 ASP 66 HA 0.02 0.12 0.45 -0.75 4.63 4.46 1fcvA1 ASP 66 HB2 0.01 -0.72 -0.07 -0.04 2.71 1.89 1fcvA1 ASP 66 HB3 0.01 -0.06 -0.04 -0.04 2.70 2.57 1fcvA1 PRO 67 HA 0.01 0.11 0.14 -0.51 4.44 4.19 1fcvA1 PRO 67 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1fcvA1 PRO 67 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1fcvA1 PRO 67 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 1fcvA1 PRO 67 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1fcvA1 PRO 67 HD2 0.01 0.04 0.21 -0.04 3.68 3.91 1fcvA1 PRO 67 HD3 0.02 0.20 0.27 -0.04 3.65 4.10 1fcvA1 ASN 68 H 0.01 0.04 -0.15 -0.55 8.53 7.88 1fcvA1 ASN 68 HA 0.01 0.06 0.41 -0.75 4.76 4.48 1fcvA1 ASN 68 HB2 0.01 -0.14 0.07 -0.04 2.88 2.78 1fcvA1 ASN 68 HB3 0.00 0.04 0.01 -0.04 2.79 2.80 1fcvA1 ASN 68 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1fcvA1 ASN 68 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1fcvA1 GLY 69 H 0.01 -0.07 -0.21 -0.55 8.43 7.60 1fcvA1 GLY 69 HA2 0.00 0.12 0.18 -0.51 4.01 3.80 1fcvA1 GLY 69 HA3 0.00 0.20 0.86 -0.51 4.01 4.56 1fcvA1 ASN 70 H 0.00 -0.09 0.02 -0.55 8.53 7.92 1fcvA1 ASN 70 HA -0.00 0.12 0.60 -0.75 4.76 4.73 1fcvA1 ASN 70 HB2 0.00 -0.07 0.04 -0.04 2.88 2.81 1fcvA1 ASN 70 HB3 -0.00 0.11 0.03 -0.04 2.79 2.89 1fcvA1 ASN 70 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1fcvA1 ASN 70 HD22 0.00 0.00 -0.02 -0.04 7.74 7.69 1fcvA1 VAL 71 H -0.01 0.12 0.19 -0.55 8.24 7.98 1fcvA1 VAL 71 HA -0.01 0.27 0.75 -0.75 4.13 4.40 1fcvA1 VAL 71 HB -0.02 -0.05 0.14 -0.04 2.12 2.15 1fcvA1 VAL 71 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.79 1fcvA1 VAL 71 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 1fcvA1 VAL 72 H 0.01 0.82 0.33 -0.55 8.24 8.85 1fcvA1 VAL 72 HA 0.01 0.19 0.91 -0.75 4.13 4.49 1fcvA1 VAL 72 HB 0.03 -0.01 -0.12 -0.04 2.12 1.99 1fcvA1 VAL 72 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1fcvA1 VAL 72 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 1fcvA1 ALA 73 H 0.02 0.20 -0.03 -0.55 8.40 8.04 1fcvA1 ALA 73 HA 0.04 0.28 0.91 -0.75 4.34 4.81 1fcvA1 ALA 73 HB3 0.01 0.00 -0.18 -0.04 1.41 1.20 1fcvA1 ARG 74 H 0.08 0.40 0.05 -0.55 8.46 8.45 1fcvA1 ARG 74 HA 0.07 0.01 0.49 -0.75 4.34 4.16 1fcvA1 ARG 74 HB2 0.10 -0.01 0.03 -0.04 1.90 1.98 1fcvA1 ARG 74 HB3 0.14 -0.01 0.09 -0.04 1.80 1.98 1fcvA1 ARG 74 HG2 0.12 0.03 -0.16 -0.04 1.67 1.62 1fcvA1 ARG 74 HG3 0.09 -0.05 -0.00 -0.04 1.67 1.67 1fcvA1 ARG 74 HD2 0.13 0.01 -0.04 -0.04 3.22 3.28 1fcvA1 ARG 74 HD3 0.12 -0.05 -0.06 -0.04 3.22 3.19 1fcvA1 ASN 75 H 0.06 0.14 0.14 -0.55 8.53 8.33 1fcvA1 ASN 75 HA 0.05 0.02 0.33 -0.75 4.76 4.41 1fcvA1 ASN 75 HB2 0.09 -0.01 -0.05 -0.04 2.88 2.87 1fcvA1 ASN 75 HB3 0.09 0.13 -0.31 -0.04 2.79 2.66 1fcvA1 ASN 75 HD21 0.23 0.01 0.07 -0.04 7.03 7.31 1fcvA1 ASN 75 HD22 0.18 0.54 0.09 -0.04 7.74 8.51 1fcvA1 GLY 76 H 0.03 0.19 -0.32 -0.55 8.43 7.79 1fcvA1 GLY 76 HA2 -0.00 0.03 0.23 -0.51 4.01 3.75 1fcvA1 GLY 76 HA3 -0.02 0.21 0.41 -0.51 4.01 4.10 1fcvA1 GLY 77 H 0.07 0.57 -0.51 -0.55 8.43 8.01 1fcvA1 GLY 77 HA2 0.11 0.18 0.12 -0.51 4.01 3.91 1fcvA1 GLY 77 HA3 0.04 0.07 0.43 -0.51 4.01 4.04 1fcvA1 VAL 78 H 0.01 0.38 -0.31 -0.55 8.24 7.76 1fcvA1 VAL 78 HA -0.01 0.28 0.74 -0.75 4.13 4.38 1fcvA1 VAL 78 HB 0.09 -0.03 0.05 -0.04 2.12 2.19 1fcvA1 VAL 78 HG13 0.24 0.01 -0.09 -0.04 0.97 1.08 1fcvA1 VAL 78 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 1fcvA1 PRO 79 HA -0.56 0.10 0.32 -0.51 4.44 3.79 1fcvA1 PRO 79 HB2 -0.48 -0.01 -0.30 -0.04 2.28 1.45 1fcvA1 PRO 79 HB3 -0.82 0.10 -0.05 -0.04 2.02 1.21 1fcvA1 PRO 79 HG2 -1.61 0.03 0.08 -0.04 2.03 0.49 1fcvA1 PRO 79 HG3 -2.85 0.08 0.00 -0.04 2.03 -0.78 1fcvA1 PRO 79 HD2 -0.51 0.06 0.18 -0.04 3.68 3.37 1fcvA1 PRO 79 HD3 -1.43 0.25 0.09 -0.04 3.65 2.52 1fcvA1 GLN 80 H -0.22 0.08 -0.27 -0.55 8.47 7.52 1fcvA1 GLN 80 HA -0.57 0.08 0.26 -0.75 4.36 3.38 1fcvA1 GLN 80 HB2 -0.27 0.02 0.03 -0.04 2.15 1.89 1fcvA1 GLN 80 HB3 -0.05 0.13 -0.14 -0.04 2.02 1.91 1fcvA1 GLN 80 HG2 -0.09 0.02 -0.19 -0.04 2.40 2.11 1fcvA1 GLN 80 HG3 -0.04 0.03 -0.09 -0.04 2.39 2.24 1fcvA1 GLN 80 HE21 0.27 -0.00 0.03 -0.04 6.97 7.22 1fcvA1 GLN 80 HE22 0.06 0.07 0.03 -0.04 7.69 7.80 1fcvA1 LEU 81 H -0.15 0.27 -0.50 -0.55 8.37 7.45 1fcvA1 LEU 81 HA -0.13 0.15 0.81 -0.75 4.35 4.43 1fcvA1 LEU 81 HB2 -0.06 0.07 0.04 -0.04 1.64 1.65 1fcvA1 LEU 81 HB3 -0.05 -0.06 0.14 -0.04 1.64 1.62 1fcvA1 LEU 81 HG -0.07 -0.10 -0.09 -0.04 1.64 1.34 1fcvA1 LEU 81 HD13 -0.04 0.02 0.03 -0.04 0.93 0.90 1fcvA1 LEU 81 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.70 1fcvA1 GLY 82 H -0.12 0.47 -0.11 -0.55 8.43 8.13 1fcvA1 GLY 82 HA2 0.02 0.07 0.36 -0.51 4.01 3.95 1fcvA1 GLY 82 HA3 -0.02 0.06 0.29 -0.51 4.01 3.84 1fcvA1 ASN 83 H 0.14 0.17 0.10 -0.55 8.53 8.40 1fcvA1 ASN 83 HA 0.09 0.15 0.76 -0.75 4.76 5.00 1fcvA1 ASN 83 HB2 0.05 0.12 0.06 -0.04 2.88 3.06 1fcvA1 ASN 83 HB3 0.08 0.00 0.19 -0.04 2.79 3.02 1fcvA1 ASN 83 HD21 0.01 0.01 0.00 -0.04 7.03 7.02 1fcvA1 ASN 83 HD22 0.02 0.08 0.02 -0.04 7.74 7.82 1fcvA1 LEU 84 H 0.05 0.36 0.17 -0.55 8.37 8.40 1fcvA1 LEU 84 HA -0.50 0.11 0.32 -0.75 4.35 3.53 1fcvA1 LEU 84 HB2 -0.23 0.11 0.13 -0.04 1.64 1.61 1fcvA1 LEU 84 HB3 -0.17 -0.03 0.07 -0.04 1.64 1.46 1fcvA1 LEU 84 HG -1.05 0.02 -0.02 -0.04 1.64 0.55 1fcvA1 LEU 84 HD13 -0.24 0.02 -0.05 -0.04 0.93 0.61 1fcvA1 LEU 84 HD23 -0.25 -0.02 -0.15 -0.04 0.89 0.43 1fcvA1 THR 85 H -0.04 0.12 -0.09 -0.55 8.28 7.72 1fcvA1 THR 85 HA -0.08 0.13 0.31 -0.75 4.39 3.99 1fcvA1 THR 85 HB -0.05 0.07 0.07 -0.04 4.32 4.37 1fcvA1 THR 85 HG23 -0.04 0.01 0.05 -0.04 1.22 1.20 1fcvA1 LYS 86 H 0.02 0.07 -0.32 -0.55 8.42 7.63 1fcvA1 LYS 86 HA -0.00 0.06 0.36 -0.75 4.32 3.98 1fcvA1 LYS 86 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 1fcvA1 LYS 86 HB3 0.06 0.12 0.10 -0.04 1.79 2.03 1fcvA1 LYS 86 HG2 0.03 -0.00 -0.05 -0.04 1.46 1.40 1fcvA1 LYS 86 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 1fcvA1 LYS 86 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 1fcvA1 LYS 86 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 1fcvA1 LYS 86 HE2 0.04 -0.02 0.04 -0.04 2.99 3.00 1fcvA1 LYS 86 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1fcvA1 HIS 87 H 0.12 0.51 -0.18 -0.55 8.41 8.31 1fcvA1 HIS 87 HA -0.02 -0.04 0.44 -0.75 4.63 4.26 1fcvA1 HIS 87 HB2 0.16 0.19 0.04 -0.04 3.26 3.62 1fcvA1 HIS 87 HB3 -0.08 0.15 0.18 -0.04 3.20 3.41 1fcvA1 HIS 87 HD2 -0.40 0.04 -0.06 -0.04 6.97 6.50 1fcvA1 HIS 87 HE1 -1.44 0.18 -0.08 -0.04 7.75 6.37 1fcvA1 LEU 88 H -0.11 0.58 -0.09 -0.55 8.37 8.21 1fcvA1 LEU 88 HA -0.30 0.00 0.32 -0.75 4.35 3.62 1fcvA1 LEU 88 HB2 -0.12 0.05 0.10 -0.04 1.64 1.63 1fcvA1 LEU 88 HB3 -0.12 0.01 0.02 -0.04 1.64 1.51 1fcvA1 LEU 88 HG -0.19 0.09 -0.01 -0.04 1.64 1.49 1fcvA1 LEU 88 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 1fcvA1 LEU 88 HD23 -0.29 -0.01 -0.17 -0.04 0.89 0.38 1fcvA1 GLN 89 H -0.08 0.44 -0.18 -0.55 8.47 8.11 1fcvA1 GLN 89 HA -0.07 0.10 0.48 -0.75 4.36 4.12 1fcvA1 GLN 89 HB2 -0.06 0.01 -0.03 -0.04 2.15 2.04 1fcvA1 GLN 89 HB3 -0.05 -0.01 0.05 -0.04 2.02 1.97 1fcvA1 GLN 89 HG2 -0.04 -0.02 0.02 -0.04 2.40 2.32 1fcvA1 GLN 89 HG3 -0.04 0.23 0.11 -0.04 2.39 2.65 1fcvA1 GLN 89 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1fcvA1 GLN 89 HE22 -0.02 -0.04 -0.11 -0.04 7.69 7.48 1fcvA1 VAL 90 H -0.10 0.42 -0.11 -0.55 8.24 7.90 1fcvA1 VAL 90 HA -0.22 0.03 0.43 -0.75 4.13 3.61 1fcvA1 VAL 90 HB -0.11 0.08 0.13 -0.04 2.12 2.17 1fcvA1 VAL 90 HG13 -0.31 -0.01 -0.08 -0.04 0.97 0.52 1fcvA1 VAL 90 HG23 -0.05 0.03 0.05 -0.04 0.95 0.94 1fcvA1 PHE 91 H -0.17 0.64 -0.07 -0.55 8.34 8.19 1fcvA1 PHE 91 HA -0.23 -0.10 0.34 -0.75 4.62 3.88 1fcvA1 PHE 91 HB2 -0.64 -0.05 0.00 -0.04 3.15 2.42 1fcvA1 PHE 91 HB3 -0.45 0.08 0.08 -0.04 3.06 2.72 1fcvA1 PHE 91 HD2 -0.17 -0.02 -0.19 -0.04 7.28 6.85 1fcvA1 PHE 91 HE2 -0.17 0.00 -0.13 -0.04 7.38 7.05 1fcvA1 PHE 91 HZ -0.40 0.03 -0.10 -0.04 7.32 6.81 1fcvA1 ARG 92 H -0.11 0.54 -0.22 -0.55 8.46 8.12 1fcvA1 ARG 92 HA -0.29 0.04 0.37 -0.75 4.34 3.70 1fcvA1 ARG 92 HB2 -0.09 0.03 0.13 -0.04 1.90 1.94 1fcvA1 ARG 92 HB3 -0.09 -0.02 0.07 -0.04 1.80 1.72 1fcvA1 ARG 92 HG2 -0.01 -0.06 0.00 -0.04 1.67 1.56 1fcvA1 ARG 92 HG3 -0.04 0.50 0.18 -0.04 1.67 2.27 1fcvA1 ARG 92 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1fcvA1 ARG 92 HD3 -0.04 0.02 0.01 -0.04 3.22 3.16 1fcvA1 ASP 93 H -0.16 0.46 -0.25 -0.55 8.40 7.90 1fcvA1 ASP 93 HA -0.06 0.07 0.51 -0.75 4.63 4.40 1fcvA1 ASP 93 HB2 -0.07 0.01 0.09 -0.04 2.71 2.70 1fcvA1 ASP 93 HB3 -0.01 -0.06 0.06 -0.04 2.70 2.65 1fcvA1 HIS 94 H -0.16 0.56 0.00 -0.55 8.41 8.27 1fcvA1 HIS 94 HA -0.06 0.01 0.56 -0.75 4.63 4.39 1fcvA1 HIS 94 HB2 -0.17 0.10 0.22 -0.04 3.26 3.37 1fcvA1 HIS 94 HB3 -0.07 -0.02 0.05 -0.04 3.20 3.11 1fcvA1 HIS 94 HD2 0.07 -0.11 0.10 -0.04 6.97 6.99 1fcvA1 HIS 94 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1fcvA1 LEU 95 H -0.30 0.54 -0.07 -0.55 8.37 7.99 1fcvA1 LEU 95 HA -0.13 -0.06 0.21 -0.75 4.35 3.61 1fcvA1 LEU 95 HB2 -0.74 0.09 0.08 -0.04 1.64 1.03 1fcvA1 LEU 95 HB3 -0.28 0.10 0.06 -0.04 1.64 1.48 1fcvA1 LEU 95 HG -0.02 -0.08 -0.04 -0.04 1.64 1.45 1fcvA1 LEU 95 HD13 -0.38 -0.01 -0.10 -0.04 0.93 0.39 1fcvA1 LEU 95 HD23 0.01 0.03 -0.21 -0.04 0.89 0.69 1fcvA1 ILE 96 H -0.10 0.48 -0.23 -0.55 8.25 7.84 1fcvA1 ILE 96 HA -0.04 0.07 0.20 -0.75 4.18 3.66 1fcvA1 ILE 96 HB -0.04 0.08 0.12 -0.04 1.89 2.01 1fcvA1 ILE 96 HG12 -0.03 -0.00 0.03 -0.04 1.49 1.45 1fcvA1 ILE 96 HG13 -0.06 0.10 0.06 -0.04 1.21 1.28 1fcvA1 ILE 96 HG23 -0.02 -0.03 -0.20 -0.04 0.93 0.65 1fcvA1 ILE 96 HD13 -0.03 -0.04 -0.02 -0.04 0.88 0.75 1fcvA1 ASN 97 H -0.02 0.40 -0.26 -0.55 8.53 8.10 1fcvA1 ASN 97 HA -0.02 0.04 0.62 -0.75 4.76 4.64 1fcvA1 ASN 97 HB2 -0.02 0.08 0.19 -0.04 2.88 3.09 1fcvA1 ASN 97 HB3 -0.03 -0.10 0.03 -0.04 2.79 2.66 1fcvA1 ASN 97 HD21 0.01 -0.09 0.01 -0.04 7.03 6.92 1fcvA1 ASN 97 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 1fcvA1 GLN 98 H -0.05 0.72 0.02 -0.55 8.47 8.62 1fcvA1 GLN 98 HA -0.06 -0.05 0.41 -0.75 4.36 3.91 1fcvA1 GLN 98 HB2 -0.05 0.04 -0.09 -0.04 2.15 2.01 1fcvA1 GLN 98 HB3 -0.06 -0.06 -0.08 -0.04 2.02 1.78 1fcvA1 GLN 98 HG2 -0.06 0.04 -0.02 -0.04 2.40 2.33 1fcvA1 GLN 98 HG3 -0.02 -0.10 -0.19 -0.04 2.39 2.03 1fcvA1 GLN 98 HE21 0.02 -0.05 0.04 -0.04 6.97 6.94 1fcvA1 GLN 98 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1fcvA1 ILE 99 H -0.07 0.79 -0.23 -0.55 8.25 8.19 1fcvA1 ILE 99 HA -0.20 0.10 0.78 -0.75 4.18 4.11 1fcvA1 ILE 99 HB -0.05 0.05 0.05 -0.04 1.89 1.90 1fcvA1 ILE 99 HG12 -0.46 0.02 -0.15 -0.04 1.49 0.86 1fcvA1 ILE 99 HG13 -0.12 -0.12 -0.45 -0.04 1.21 0.47 1fcvA1 ILE 99 HG23 -0.51 -0.01 -0.10 -0.04 0.93 0.27 1fcvA1 ILE 99 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.59 1fcvA1 PRO 100 HA -0.02 0.33 0.40 -0.51 4.44 4.64 1fcvA1 PRO 100 HB2 -0.01 -0.09 -0.03 -0.04 2.28 2.11 1fcvA1 PRO 100 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 1fcvA1 PRO 100 HG2 -0.02 -0.10 0.00 -0.04 2.03 1.87 1fcvA1 PRO 100 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 1fcvA1 PRO 100 HD2 -0.09 0.06 -0.04 -0.04 3.68 3.57 1fcvA1 PRO 100 HD3 -0.06 0.38 -0.39 -0.04 3.65 3.54 1fcvA1 ASP 101 H -0.02 0.10 -0.31 -0.55 8.40 7.62 1fcvA1 ASP 101 HA 0.02 0.04 0.60 -0.75 4.63 4.53 1fcvA1 ASP 101 HB2 0.02 -0.00 -0.01 -0.04 2.71 2.68 1fcvA1 ASP 101 HB3 0.07 0.03 0.03 -0.04 2.70 2.79 1fcvA1 LYS 102 H 0.04 0.15 0.21 -0.55 8.42 8.26 1fcvA1 LYS 102 HA 0.08 0.21 0.11 -0.75 4.32 3.96 1fcvA1 LYS 102 HB2 0.03 -0.11 0.12 -0.04 1.87 1.88 1fcvA1 LYS 102 HB3 0.04 0.06 0.07 -0.04 1.79 1.92 1fcvA1 LYS 102 HG2 0.03 0.13 0.10 -0.04 1.46 1.68 1fcvA1 LYS 102 HG3 0.02 0.01 0.15 -0.04 1.46 1.61 1fcvA1 LYS 102 HD2 0.02 -0.06 0.05 -0.04 1.69 1.65 1fcvA1 LYS 102 HD3 0.02 0.04 0.06 -0.04 1.68 1.75 1fcvA1 LYS 102 HE2 0.01 0.07 0.07 -0.04 2.99 3.09 1fcvA1 LYS 102 HE3 0.01 -0.06 0.05 -0.04 2.99 2.95 1fcvA1 SER 103 H 0.06 -0.03 -0.27 -0.55 8.46 7.67 1fcvA1 SER 103 HA 0.05 0.23 0.70 -0.75 4.49 4.71 1fcvA1 SER 103 HB2 0.03 -0.07 0.01 -0.04 3.95 3.88 1fcvA1 SER 103 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1fcvA1 PHE 104 H 0.22 0.54 -0.27 -0.55 8.34 8.27 1fcvA1 PHE 104 HA -0.03 -0.06 0.29 -0.75 4.62 4.07 1fcvA1 PHE 104 HB2 -0.01 -0.04 0.04 -0.04 3.15 3.10 1fcvA1 PHE 104 HB3 0.01 0.09 0.04 -0.04 3.06 3.16 1fcvA1 PHE 104 HD2 -0.05 -0.02 -0.11 -0.04 7.28 7.06 1fcvA1 PHE 104 HE2 -0.35 -0.04 -0.34 -0.04 7.38 6.62 1fcvA1 PHE 104 HZ -0.28 0.11 -0.55 -0.04 7.32 6.56 1fcvA1 PRO 105 HA -0.31 0.36 0.45 -0.51 4.44 4.43 1fcvA1 PRO 105 HB2 -0.12 -0.02 0.12 -0.04 2.28 2.22 1fcvA1 PRO 105 HB3 -0.09 0.04 0.07 -0.04 2.02 2.00 1fcvA1 PRO 105 HG2 -0.10 0.07 -0.13 -0.04 2.03 1.83 1fcvA1 PRO 105 HG3 -0.05 -0.09 0.03 -0.04 2.03 1.89 1fcvA1 PRO 105 HD2 -0.01 0.02 0.17 -0.04 3.68 3.82 1fcvA1 PRO 105 HD3 0.02 0.04 0.09 -0.04 3.65 3.76 1fcvA1 GLY 106 H -1.33 -0.06 -0.25 -0.55 8.43 6.25 1fcvA1 GLY 106 HA2 -0.23 0.08 0.58 -0.51 4.01 3.93 1fcvA1 GLY 106 HA3 -0.25 -0.01 0.04 -0.51 4.01 3.28 1fcvA1 VAL 107 H -0.26 0.55 0.25 -0.55 8.24 8.23 1fcvA1 VAL 107 HA -0.35 0.19 0.71 -0.75 4.13 3.93 1fcvA1 VAL 107 HB -0.42 -0.11 0.14 -0.04 2.12 1.69 1fcvA1 VAL 107 HG13 -0.20 -0.00 -0.20 -0.04 0.97 0.53 1fcvA1 VAL 107 HG23 -0.61 0.02 -0.02 -0.04 0.95 0.30 1fcvA1 GLY 108 H -0.51 0.75 0.19 -0.55 8.43 8.31 1fcvA1 GLY 108 HA2 -0.36 0.16 0.83 -0.51 4.01 4.13 1fcvA1 GLY 108 HA3 -1.51 -0.01 0.15 -0.51 4.01 2.13 1fcvA1 VAL 109 H -0.05 0.56 0.28 -0.55 8.24 8.48 1fcvA1 VAL 109 HA 0.11 0.35 0.82 -0.75 4.13 4.66 1fcvA1 VAL 109 HB 0.01 -0.08 0.25 -0.04 2.12 2.26 1fcvA1 VAL 109 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.63 1fcvA1 VAL 109 HG23 0.12 0.03 -0.26 -0.04 0.95 0.79 1fcvA1 ILE 110 H 0.09 0.58 0.39 -0.55 8.25 8.75 1fcvA1 ILE 110 HA 0.17 0.14 0.91 -0.75 4.18 4.64 1fcvA1 ILE 110 HB -0.41 -0.02 0.19 -0.04 1.89 1.61 1fcvA1 ILE 110 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.40 1fcvA1 ILE 110 HG13 0.29 0.00 -0.16 -0.04 1.21 1.30 1fcvA1 ILE 110 HG23 0.19 -0.02 -0.18 -0.04 0.93 0.88 1fcvA1 ILE 110 HD13 -0.17 0.03 -0.07 -0.04 0.88 0.63 1fcvA1 ASP 111 H 0.12 0.94 0.35 -0.55 8.40 9.27 1fcvA1 ASP 111 HA 0.18 0.10 0.88 -0.75 4.63 5.04 1fcvA1 ASP 111 HB2 -0.06 0.02 -0.01 -0.04 2.71 2.62 1fcvA1 ASP 111 HB3 0.21 -0.06 0.25 -0.04 2.70 3.07 1fcvA1 PHE 112 H 0.27 0.38 0.01 -0.55 8.34 8.45 1fcvA1 PHE 112 HA -0.12 0.07 0.88 -0.75 4.62 4.69 1fcvA1 PHE 112 HB2 -0.40 0.07 0.00 -0.04 3.15 2.78 1fcvA1 PHE 112 HB3 -0.04 0.05 0.06 -0.04 3.06 3.08 1fcvA1 PHE 112 HD2 -0.72 0.01 0.03 -0.04 7.28 6.57 1fcvA1 PHE 112 HE2 -1.02 0.07 -0.05 -0.04 7.38 6.34 1fcvA1 PHE 112 HZ -3.83 0.04 -0.08 -0.04 7.32 3.40 1fcvA1 GLU 113 H -0.34 0.13 0.08 -0.55 8.60 7.93 1fcvA1 GLU 113 HA -0.45 0.29 0.90 -0.75 4.29 4.28 1fcvA1 GLU 113 HB2 -0.12 -0.01 -0.01 -0.04 2.09 1.91 1fcvA1 GLU 113 HB3 -0.12 0.01 0.10 -0.04 1.99 1.94 1fcvA1 GLU 113 HG2 0.01 0.11 -0.09 -0.04 2.34 2.32 1fcvA1 GLU 113 HG3 0.02 -0.11 -0.43 -0.04 2.34 1.78 1fcvA1 SER 114 H -1.00 0.06 0.01 -0.55 8.46 6.98 1fcvA1 SER 114 HA -0.18 0.03 0.32 -0.75 4.49 3.91 1fcvA1 SER 114 HB2 -0.73 0.10 -0.08 -0.04 3.95 3.19 1fcvA1 SER 114 HB3 0.06 -0.03 0.05 -0.04 3.93 3.96 1fcvA1 TRP 115 H -1.13 0.29 -0.12 -0.55 7.97 6.46 1fcvA1 TRP 115 HA -0.39 0.09 0.35 -0.75 4.62 3.91 1fcvA1 TRP 115 HB2 -0.03 0.08 -0.03 -0.04 3.23 3.21 1fcvA1 TRP 115 HB3 -1.06 0.05 0.15 -0.04 3.23 2.33 1fcvA1 TRP 115 HD1 -0.52 0.02 -0.19 -0.04 7.22 6.49 1fcvA1 TRP 115 HE1 0.05 0.56 -0.05 -0.04 10.20 10.72 1fcvA1 TRP 115 HE3 0.05 0.01 -0.71 -0.04 7.59 6.89 1fcvA1 TRP 115 HZ2 -0.25 0.01 -0.02 -0.04 7.44 7.14 1fcvA1 TRP 115 HZ3 -0.04 0.00 -0.06 -0.04 7.13 6.98 1fcvA1 TRP 115 HH2 -0.08 0.02 0.06 -0.04 7.19 7.14 1fcvA1 ARG 116 H 0.11 0.13 0.05 -0.55 8.46 8.20 1fcvA1 ARG 116 HA 0.23 0.21 0.70 -0.75 4.34 4.72 1fcvA1 ARG 116 HB2 -0.11 -0.01 -0.08 -0.04 1.90 1.67 1fcvA1 ARG 116 HB3 0.03 -0.08 -0.01 -0.04 1.80 1.70 1fcvA1 ARG 116 HG2 -0.25 0.02 -0.02 -0.04 1.67 1.38 1fcvA1 ARG 116 HG3 -0.16 0.03 -0.25 -0.04 1.67 1.24 1fcvA1 ARG 116 HD2 -0.36 0.03 -0.10 -0.04 3.22 2.75 1fcvA1 ARG 116 HD3 -0.50 -0.04 -0.03 -0.04 3.22 2.61 1fcvA1 PRO 117 HA 0.35 0.12 0.32 -0.51 4.44 4.72 1fcvA1 PRO 117 HB2 0.41 0.03 -0.06 -0.04 2.28 2.61 1fcvA1 PRO 117 HB3 0.41 0.09 -0.07 -0.04 2.02 2.41 1fcvA1 PRO 117 HG2 0.28 0.01 -0.01 -0.04 2.03 2.26 1fcvA1 PRO 117 HG3 0.15 0.09 0.03 -0.04 2.03 2.25 1fcvA1 PRO 117 HD2 0.35 0.05 0.17 -0.04 3.68 4.22 1fcvA1 PRO 117 HD3 0.34 0.24 0.18 -0.04 3.65 4.37 1fcvA1 ILE 118 H 0.22 0.11 -0.29 -0.55 8.25 7.74 1fcvA1 ILE 118 HA 0.22 0.14 0.75 -0.75 4.18 4.53 1fcvA1 ILE 118 HB 0.05 -0.04 0.05 -0.04 1.89 1.92 1fcvA1 ILE 118 HG12 0.21 -0.03 -0.13 -0.04 1.49 1.50 1fcvA1 ILE 118 HG13 0.15 0.04 -0.05 -0.04 1.21 1.31 1fcvA1 ILE 118 HG23 0.06 -0.05 -0.13 -0.04 0.93 0.77 1fcvA1 ILE 118 HD13 0.20 0.05 -0.06 -0.04 0.88 1.03 1fcvA1 PHE 119 H 0.31 0.22 0.06 -0.55 8.34 8.38 1fcvA1 PHE 119 HA -0.31 0.15 0.23 -0.75 4.62 3.93 1fcvA1 PHE 119 HB2 0.03 0.09 0.15 -0.04 3.15 3.37 1fcvA1 PHE 119 HB3 -0.04 -0.05 0.10 -0.04 3.06 3.03 1fcvA1 PHE 119 HD2 -0.51 0.01 -0.06 -0.04 7.28 6.67 1fcvA1 PHE 119 HE2 -0.26 0.04 -0.03 -0.04 7.38 7.09 1fcvA1 PHE 119 HZ -0.12 0.08 0.02 -0.04 7.32 7.26 1fcvA1 ARG 120 H 0.06 0.08 -0.17 -0.55 8.46 7.88 1fcvA1 ARG 120 HA -0.14 0.07 0.24 -0.75 4.34 3.76 1fcvA1 ARG 120 HB2 0.06 -0.00 0.03 -0.04 1.90 1.94 1fcvA1 ARG 120 HB3 -0.01 0.00 -0.09 -0.04 1.80 1.66 1fcvA1 ARG 120 HG2 0.12 0.01 -0.11 -0.04 1.67 1.66 1fcvA1 ARG 120 HG3 0.09 0.01 -0.01 -0.04 1.67 1.71 1fcvA1 ARG 120 HD2 0.14 -0.00 -0.06 -0.04 3.22 3.26 1fcvA1 ARG 120 HD3 0.09 0.02 -0.05 -0.04 3.22 3.23 1fcvA1 GLN 121 H -0.30 0.33 -0.53 -0.55 8.47 7.42 1fcvA1 GLN 121 HA -1.78 0.06 0.40 -0.75 4.36 2.29 1fcvA1 GLN 121 HB2 -0.31 0.12 0.02 -0.04 2.15 1.94 1fcvA1 GLN 121 HB3 -0.70 -0.02 0.04 -0.04 2.02 1.31 1fcvA1 GLN 121 HG2 -0.66 -0.01 -0.02 -0.04 2.40 1.67 1fcvA1 GLN 121 HG3 -0.25 -0.07 -0.13 -0.04 2.39 1.91 1fcvA1 GLN 121 HE21 0.16 0.07 -0.05 -0.04 6.97 7.11 1fcvA1 GLN 121 HE22 0.08 -0.04 -0.08 -0.04 7.69 7.62 1fcvA1 ASN 122 H -0.54 0.48 -0.44 -0.55 8.53 7.48 1fcvA1 ASN 122 HA -0.33 0.08 0.62 -0.75 4.76 4.37 1fcvA1 ASN 122 HB2 -0.46 0.08 0.11 -0.04 2.88 2.56 1fcvA1 ASN 122 HB3 -0.16 0.10 0.09 -0.04 2.79 2.77 1fcvA1 ASN 122 HD21 0.17 0.33 -0.15 -0.04 7.03 7.34 1fcvA1 ASN 122 HD22 -0.48 0.02 -0.01 -0.04 7.74 7.22 1fcvA1 TRP 123 H -0.45 0.40 -0.26 -0.55 7.97 7.11 1fcvA1 TRP 123 HA -0.12 0.17 0.59 -0.75 4.62 4.50 1fcvA1 TRP 123 HB2 -0.12 -0.03 -0.12 -0.04 3.23 2.92 1fcvA1 TRP 123 HB3 -0.11 -0.07 0.13 -0.04 3.23 3.14 1fcvA1 TRP 123 HD1 -0.12 -0.02 -0.01 -0.04 7.22 7.03 1fcvA1 TRP 123 HE1 -0.14 -0.06 -0.05 -0.04 10.20 9.91 1fcvA1 TRP 123 HE3 -0.23 -0.06 -0.01 -0.04 7.59 7.24 1fcvA1 TRP 123 HZ2 -0.35 -0.06 -0.06 -0.04 7.44 6.94 1fcvA1 TRP 123 HZ3 -0.86 -0.02 0.03 -0.04 7.13 6.24 1fcvA1 TRP 123 HH2 -2.49 -0.03 -0.01 -0.04 7.19 4.62 1fcvA1 ALA 124 H 0.17 0.13 0.13 -0.55 8.40 8.29 1fcvA1 ALA 124 HA 0.05 0.06 0.38 -0.75 4.34 4.07 1fcvA1 ALA 124 HB3 0.07 0.04 0.10 -0.04 1.41 1.59 1fcvA1 SER 125 H 0.07 0.13 0.22 -0.55 8.46 8.33 1fcvA1 SER 125 HA 0.04 0.07 0.39 -0.75 4.49 4.23 1fcvA1 SER 125 HB2 0.04 0.03 0.17 -0.04 3.95 4.15 1fcvA1 SER 125 HB3 0.04 -0.04 0.15 -0.04 3.93 4.04 1fcvA1 LEU 126 H 0.07 0.75 -0.35 -0.55 8.37 8.29 1fcvA1 LEU 126 HA 0.23 0.19 0.76 -0.75 4.35 4.78 1fcvA1 LEU 126 HB2 -0.04 -0.06 0.01 -0.04 1.64 1.50 1fcvA1 LEU 126 HB3 0.06 -0.05 0.19 -0.04 1.64 1.80 1fcvA1 LEU 126 HG 0.04 -0.10 -0.09 -0.04 1.64 1.45 1fcvA1 LEU 126 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.74 1fcvA1 LEU 126 HD23 0.07 0.06 -0.04 -0.04 0.89 0.95 1fcvA1 GLN 127 H 0.04 0.42 -0.50 -0.55 8.47 7.88 1fcvA1 GLN 127 HA -0.07 0.16 0.17 -0.75 4.36 3.87 1fcvA1 GLN 127 HB2 0.01 0.17 0.07 -0.04 2.15 2.37 1fcvA1 GLN 127 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1fcvA1 GLN 127 HG2 -0.04 -0.10 -0.03 -0.04 2.40 2.19 1fcvA1 GLN 127 HG3 -0.04 0.01 0.08 -0.04 2.39 2.39 1fcvA1 GLN 127 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1fcvA1 GLN 127 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1fcvA1 PRO 128 HA -0.08 -0.04 0.35 -0.51 4.44 4.16 1fcvA1 PRO 128 HB2 -0.30 0.10 -0.00 -0.04 2.28 2.03 1fcvA1 PRO 128 HB3 -0.14 0.00 0.07 -0.04 2.02 1.90 1fcvA1 PRO 128 HG2 -0.06 0.13 0.03 -0.04 2.03 2.09 1fcvA1 PRO 128 HG3 -0.05 -0.01 0.04 -0.04 2.03 1.97 1fcvA1 PRO 128 HD2 0.01 0.29 -0.43 -0.04 3.68 3.51 1fcvA1 PRO 128 HD3 -0.01 0.07 0.03 -0.04 3.65 3.70 1fcvA1 TYR 129 H 0.01 0.49 -0.28 -0.55 8.29 7.95 1fcvA1 TYR 129 HA -0.01 -0.01 0.49 -0.75 4.56 4.28 1fcvA1 TYR 129 HB2 -0.12 0.26 0.14 -0.04 3.06 3.29 1fcvA1 TYR 129 HB3 -0.08 -0.08 0.05 -0.04 2.98 2.83 1fcvA1 TYR 129 HD2 0.07 0.06 0.08 -0.04 7.15 7.32 1fcvA1 TYR 129 HE2 0.20 0.15 0.06 -0.04 6.85 7.22 1fcvA1 LYS 130 H -0.13 0.76 0.02 -0.55 8.42 8.52 1fcvA1 LYS 130 HA -0.25 0.07 0.66 -0.75 4.32 4.05 1fcvA1 LYS 130 HB2 -0.21 0.05 0.14 -0.04 1.87 1.80 1fcvA1 LYS 130 HB3 -0.28 -0.09 0.01 -0.04 1.79 1.38 1fcvA1 LYS 130 HG2 -1.73 -0.08 -0.02 -0.04 1.46 -0.41 1fcvA1 LYS 130 HG3 -0.66 0.02 -0.01 -0.04 1.46 0.77 1fcvA1 LYS 130 HD2 -0.43 0.17 -0.10 -0.04 1.69 1.28 1fcvA1 LYS 130 HD3 -0.25 -0.05 0.02 -0.04 1.68 1.36 1fcvA1 LYS 130 HE2 -0.24 -0.07 -0.06 -0.04 2.99 2.59 1fcvA1 LYS 130 HE3 -0.71 -0.06 -0.14 -0.04 2.99 2.04 1fcvA1 LYS 131 H -0.06 0.43 -0.00 -0.55 8.42 8.23 1fcvA1 LYS 131 HA -0.00 0.02 0.33 -0.75 4.32 3.91 1fcvA1 LYS 131 HB2 -0.05 0.05 0.14 -0.04 1.87 1.98 1fcvA1 LYS 131 HB3 -0.03 0.01 -0.03 -0.04 1.79 1.71 1fcvA1 LYS 131 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.40 1fcvA1 LYS 131 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1fcvA1 LYS 131 HD2 -0.04 -0.00 -0.07 -0.04 1.69 1.54 1fcvA1 LYS 131 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.60 1fcvA1 LYS 131 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1fcvA1 LYS 131 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.83 1fcvA1 LEU 132 H -0.04 0.70 -0.06 -0.55 8.37 8.43 1fcvA1 LEU 132 HA -0.02 -0.01 0.24 -0.75 4.35 3.81 1fcvA1 LEU 132 HB2 -0.06 0.02 0.08 -0.04 1.64 1.64 1fcvA1 LEU 132 HB3 -0.03 0.09 0.08 -0.04 1.64 1.74 1fcvA1 LEU 132 HG -0.00 -0.01 -0.29 -0.04 1.64 1.29 1fcvA1 LEU 132 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1fcvA1 LEU 132 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.75 1fcvA1 SER 133 H 0.06 0.35 -0.39 -0.55 8.46 7.93 1fcvA1 SER 133 HA 0.05 0.01 0.41 -0.75 4.49 4.21 1fcvA1 SER 133 HB2 0.23 0.17 0.16 -0.04 3.95 4.47 1fcvA1 SER 133 HB3 0.10 -0.10 -0.06 -0.04 3.93 3.83 1fcvA1 VAL 134 H 0.07 0.54 -0.20 -0.55 8.24 8.10 1fcvA1 VAL 134 HA 0.04 0.01 0.57 -0.75 4.13 4.00 1fcvA1 VAL 134 HB 0.05 0.20 0.20 -0.04 2.12 2.54 1fcvA1 VAL 134 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 1fcvA1 VAL 134 HG23 0.13 -0.01 0.00 -0.04 0.95 1.03 1fcvA1 GLU 135 H 0.00 0.64 -0.01 -0.55 8.60 8.69 1fcvA1 GLU 135 HA -0.02 -0.03 0.34 -0.75 4.29 3.83 1fcvA1 GLU 135 HB2 -0.02 0.11 0.10 -0.04 2.09 2.23 1fcvA1 GLU 135 HB3 -0.04 -0.04 -0.03 -0.04 1.99 1.84 1fcvA1 GLU 135 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.23 1fcvA1 GLU 135 HG3 -0.01 0.07 -0.02 -0.04 2.34 2.34 1fcvA1 VAL 136 H -0.03 0.53 -0.19 -0.55 8.24 8.01 1fcvA1 VAL 136 HA -0.08 0.01 0.42 -0.75 4.13 3.74 1fcvA1 VAL 136 HB -0.04 0.11 0.11 -0.04 2.12 2.27 1fcvA1 VAL 136 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 1fcvA1 VAL 136 HG23 -0.05 -0.00 0.01 -0.04 0.95 0.87 1fcvA1 VAL 137 H -0.04 0.31 -0.30 -0.55 8.24 7.66 1fcvA1 VAL 137 HA -0.18 0.04 0.50 -0.75 4.13 3.74 1fcvA1 VAL 137 HB 0.01 0.10 0.18 -0.04 2.12 2.37 1fcvA1 VAL 137 HG13 0.05 -0.00 -0.06 -0.04 0.97 0.92 1fcvA1 VAL 137 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 1fcvA1 ARG 138 H -0.05 0.49 -0.03 -0.55 8.46 8.31 1fcvA1 ARG 138 HA -0.09 0.12 0.29 -0.75 4.34 3.90 1fcvA1 ARG 138 HB2 -0.06 0.04 0.04 -0.04 1.90 1.87 1fcvA1 ARG 138 HB3 -0.05 -0.00 0.02 -0.04 1.80 1.73 1fcvA1 ARG 138 HG2 0.01 -0.08 -0.01 -0.04 1.67 1.55 1fcvA1 ARG 138 HG3 -0.01 0.38 0.03 -0.04 1.67 2.02 1fcvA1 ARG 138 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 1fcvA1 ARG 138 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.12 1fcvA1 ARG 139 H -0.12 0.51 -0.22 -0.55 8.46 8.07 1fcvA1 ARG 139 HA -0.14 -0.02 0.34 -0.75 4.34 3.77 1fcvA1 ARG 139 HB2 -0.13 0.13 0.05 -0.04 1.90 1.92 1fcvA1 ARG 139 HB3 -0.11 -0.06 0.03 -0.04 1.80 1.61 1fcvA1 ARG 139 HG2 -0.08 -0.08 0.01 -0.04 1.67 1.48 1fcvA1 ARG 139 HG3 -0.08 0.27 0.05 -0.04 1.67 1.87 1fcvA1 ARG 139 HD2 -0.08 0.01 -0.02 -0.04 3.22 3.10 1fcvA1 ARG 139 HD3 -0.06 -0.05 -0.02 -0.04 3.22 3.04 1fcvA1 GLU 140 H -0.30 0.33 -0.39 -0.55 8.60 7.69 1fcvA1 GLU 140 HA -0.33 0.01 0.55 -0.75 4.29 3.76 1fcvA1 GLU 140 HB2 -0.65 0.18 0.16 -0.04 2.09 1.74 1fcvA1 GLU 140 HB3 -1.09 -0.10 -0.11 -0.04 1.99 0.65 1fcvA1 GLU 140 HG2 -0.27 -0.06 0.03 -0.04 2.34 2.00 1fcvA1 GLU 140 HG3 -0.25 0.22 0.06 -0.04 2.34 2.32 1fcvA1 HIS 141 H -0.47 0.59 -0.09 -0.55 8.41 7.90 1fcvA1 HIS 141 HA -0.41 0.13 0.82 -0.75 4.63 4.41 1fcvA1 HIS 141 HB2 -1.03 0.03 0.13 -0.04 3.26 2.36 1fcvA1 HIS 141 HB3 -1.77 -0.19 0.09 -0.04 3.20 1.29 1fcvA1 HIS 141 HD2 -1.28 -0.03 -0.03 -0.04 6.97 5.59 1fcvA1 HIS 141 HE1 -0.16 -0.02 -0.03 -0.04 7.75 7.50 1fcvA1 PRO 142 HA -0.21 0.16 0.44 -0.51 4.44 4.32 1fcvA1 PRO 142 HB2 -1.00 -0.04 0.02 -0.04 2.28 1.22 1fcvA1 PRO 142 HB3 -0.36 0.00 0.09 -0.04 2.02 1.71 1fcvA1 PRO 142 HG2 -0.36 -0.02 0.03 -0.04 2.03 1.64 1fcvA1 PRO 142 HG3 -0.25 0.16 -0.01 -0.04 2.03 1.89 1fcvA1 PRO 142 HD2 -0.24 -0.01 0.10 -0.04 3.68 3.49 1fcvA1 PRO 142 HD3 -0.25 0.30 -0.54 -0.04 3.65 3.12 1fcvA1 PHE 143 H -0.15 0.07 -0.17 -0.55 8.34 7.54 1fcvA1 PHE 143 HA 0.09 0.16 0.48 -0.75 4.62 4.59 1fcvA1 PHE 143 HB2 0.17 -0.01 0.01 -0.04 3.15 3.27 1fcvA1 PHE 143 HB3 0.11 -0.02 0.06 -0.04 3.06 3.17 1fcvA1 PHE 143 HD2 0.06 0.02 -0.02 -0.04 7.28 7.30 1fcvA1 PHE 143 HE2 0.02 0.01 -0.02 -0.04 7.38 7.36 1fcvA1 PHE 143 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1fcvA1 TRP 144 H 0.29 0.17 -0.34 -0.55 7.97 7.55 1fcvA1 TRP 144 HA 0.05 -0.03 0.40 -0.75 4.62 4.29 1fcvA1 TRP 144 HB2 0.06 0.18 0.01 -0.04 3.23 3.44 1fcvA1 TRP 144 HB3 0.02 -0.06 -0.03 -0.04 3.23 3.11 1fcvA1 TRP 144 HD1 0.05 -0.08 -0.13 -0.04 7.22 7.02 1fcvA1 TRP 144 HE1 -0.20 0.01 -0.02 -0.04 10.20 9.95 1fcvA1 TRP 144 HE3 0.00 -0.04 -0.25 -0.04 7.59 7.26 1fcvA1 TRP 144 HZ2 -0.52 0.00 -0.02 -0.04 7.44 6.87 1fcvA1 TRP 144 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.04 1fcvA1 TRP 144 HH2 -0.15 0.00 -0.02 -0.04 7.19 6.98 1fcvA1 ASP 145 H 0.13 0.03 0.17 -0.55 8.40 8.18 1fcvA1 ASP 145 HA 0.11 0.25 0.64 -0.75 4.63 4.87 1fcvA1 ASP 145 HB2 0.05 -0.05 0.12 -0.04 2.71 2.79 1fcvA1 ASP 145 HB3 0.05 0.13 0.11 -0.04 2.70 2.96 1fcvA1 ASP 146 H 0.06 0.19 0.14 -0.55 8.40 8.25 1fcvA1 ASP 146 HA 0.08 0.13 0.24 -0.75 4.63 4.32 1fcvA1 ASP 146 HB2 0.04 -0.09 0.21 -0.04 2.71 2.82 1fcvA1 ASP 146 HB3 0.04 0.04 0.06 -0.04 2.70 2.80 1fcvA1 GLN 147 H 0.03 0.12 -0.01 -0.55 8.47 8.07 1fcvA1 GLN 147 HA 0.03 0.03 0.34 -0.75 4.36 4.00 1fcvA1 GLN 147 HB2 0.01 -0.00 0.13 -0.04 2.15 2.25 1fcvA1 GLN 147 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1fcvA1 GLN 147 HG2 -0.00 -0.00 0.01 -0.04 2.40 2.37 1fcvA1 GLN 147 HG3 0.01 0.02 0.04 -0.04 2.39 2.41 1fcvA1 GLN 147 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 1fcvA1 GLN 147 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66 1fcvA1 ARG 148 H 0.01 0.13 -0.29 -0.55 8.46 7.77 1fcvA1 ARG 148 HA -0.09 0.04 0.35 -0.75 4.34 3.89 1fcvA1 ARG 148 HB2 -0.19 -0.07 0.10 -0.04 1.90 1.70 1fcvA1 ARG 148 HB3 -0.00 0.09 0.04 -0.04 1.80 1.88 1fcvA1 ARG 148 HG2 -0.80 0.03 -0.10 -0.04 1.67 0.76 1fcvA1 ARG 148 HG3 -0.46 -0.01 0.05 -0.04 1.67 1.21 1fcvA1 ARG 148 HD2 -0.69 -0.02 0.01 -0.04 3.22 2.49 1fcvA1 ARG 148 HD3 -1.57 -0.02 0.00 -0.04 3.22 1.59 1fcvA1 VAL 149 H 0.19 0.49 -0.13 -0.55 8.24 8.24 1fcvA1 VAL 149 HA 0.38 0.04 0.45 -0.75 4.13 4.24 1fcvA1 VAL 149 HB 0.12 0.15 0.15 -0.04 2.12 2.50 1fcvA1 VAL 149 HG13 0.08 -0.03 -0.11 -0.04 0.97 0.86 1fcvA1 VAL 149 HG23 0.24 0.06 -0.18 -0.04 0.95 1.03 1fcvA1 GLU 150 H 0.08 0.55 -0.00 -0.55 8.60 8.68 1fcvA1 GLU 150 HA 0.05 0.04 0.35 -0.75 4.29 3.97 1fcvA1 GLU 150 HB2 0.07 0.02 0.06 -0.04 2.09 2.19 1fcvA1 GLU 150 HB3 0.05 0.03 0.08 -0.04 1.99 2.11 1fcvA1 GLU 150 HG2 0.10 -0.06 0.04 -0.04 2.34 2.38 1fcvA1 GLU 150 HG3 0.13 0.02 0.03 -0.04 2.34 2.47 1fcvA1 GLN 151 H 0.03 0.52 -0.15 -0.55 8.47 8.32 1fcvA1 GLN 151 HA -0.03 -0.04 0.30 -0.75 4.36 3.84 1fcvA1 GLN 151 HB2 -0.01 -0.03 0.14 -0.04 2.15 2.21 1fcvA1 GLN 151 HB3 -0.00 0.21 0.19 -0.04 2.02 2.38 1fcvA1 GLN 151 HG2 -0.02 0.02 -0.20 -0.04 2.40 2.16 1fcvA1 GLN 151 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.29 1fcvA1 GLN 151 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 1fcvA1 GLN 151 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 1fcvA1 GLU 152 H 0.08 0.38 -0.34 -0.55 8.60 8.18 1fcvA1 GLU 152 HA 0.04 0.00 0.54 -0.75 4.29 4.13 1fcvA1 GLU 152 HB2 0.23 -0.00 0.10 -0.04 2.09 2.38 1fcvA1 GLU 152 HB3 0.31 0.14 0.18 -0.04 1.99 2.58 1fcvA1 GLU 152 HG2 0.47 0.01 -0.00 -0.04 2.34 2.78 1fcvA1 GLU 152 HG3 0.16 0.00 -0.14 -0.04 2.34 2.32 1fcvA1 ALA 153 H -0.00 0.55 -0.02 -0.55 8.40 8.38 1fcvA1 ALA 153 HA -0.05 0.07 0.57 -0.75 4.34 4.19 1fcvA1 ALA 153 HB3 -0.06 0.00 0.01 -0.04 1.41 1.33 1fcvA1 LYS 154 H -0.43 0.67 0.01 -0.55 8.42 8.11 1fcvA1 LYS 154 HA -1.33 -0.05 0.36 -0.75 4.32 2.54 1fcvA1 LYS 154 HB2 -0.57 -0.03 0.08 -0.04 1.87 1.31 1fcvA1 LYS 154 HB3 -0.23 0.20 0.13 -0.04 1.79 1.85 1fcvA1 LYS 154 HG2 -0.10 -0.01 -0.24 -0.04 1.46 1.06 1fcvA1 LYS 154 HG3 -0.03 -0.14 0.02 -0.04 1.46 1.27 1fcvA1 LYS 154 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.63 1fcvA1 LYS 154 HD3 -0.03 0.06 -0.04 -0.04 1.68 1.62 1fcvA1 LYS 154 HE2 0.09 -0.09 -0.01 -0.04 2.99 2.94 1fcvA1 LYS 154 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1fcvA1 ARG 155 H -0.11 0.50 -0.15 -0.55 8.46 8.14 1fcvA1 ARG 155 HA -0.04 -0.02 0.43 -0.75 4.34 3.96 1fcvA1 ARG 155 HB2 -0.02 0.10 0.19 -0.04 1.90 2.13 1fcvA1 ARG 155 HB3 0.00 0.08 0.20 -0.04 1.80 2.04 1fcvA1 ARG 155 HG2 -0.00 -0.03 -0.11 -0.04 1.67 1.49 1fcvA1 ARG 155 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.65 1fcvA1 ARG 155 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 1fcvA1 ARG 155 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1fcvA1 ARG 156 H -0.01 0.57 -0.16 -0.55 8.46 8.31 1fcvA1 ARG 156 HA 0.14 -0.01 0.48 -0.75 4.34 4.20 1fcvA1 ARG 156 HB2 0.02 0.21 0.28 -0.04 1.90 2.37 1fcvA1 ARG 156 HB3 0.04 -0.09 0.01 -0.04 1.80 1.72 1fcvA1 ARG 156 HG2 0.10 -0.06 0.07 -0.04 1.67 1.74 1fcvA1 ARG 156 HG3 0.06 0.07 0.12 -0.04 1.67 1.89 1fcvA1 ARG 156 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 1fcvA1 ARG 156 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 1fcvA1 PHE 157 H 0.06 0.67 0.00 -0.55 8.34 8.51 1fcvA1 PHE 157 HA -0.10 -0.09 0.45 -0.75 4.62 4.13 1fcvA1 PHE 157 HB2 -0.04 0.01 0.10 -0.04 3.15 3.18 1fcvA1 PHE 157 HB3 -0.12 0.03 0.14 -0.04 3.06 3.08 1fcvA1 PHE 157 HD2 0.01 -0.03 -0.12 -0.04 7.28 7.10 1fcvA1 PHE 157 HE2 -0.19 0.07 -0.13 -0.04 7.38 7.10 1fcvA1 PHE 157 HZ -0.18 0.02 -0.07 -0.04 7.32 7.05 1fcvA1 GLU 158 H 0.09 0.70 -0.05 -0.55 8.60 8.80 1fcvA1 GLU 158 HA 0.04 0.12 0.41 -0.75 4.29 4.11 1fcvA1 GLU 158 HB2 0.04 0.18 0.24 -0.04 2.09 2.50 1fcvA1 GLU 158 HB3 0.04 -0.02 0.15 -0.04 1.99 2.12 1fcvA1 GLU 158 HG2 0.24 0.38 0.26 -0.04 2.34 3.18 1fcvA1 GLU 158 HG3 0.30 -0.07 0.12 -0.04 2.34 2.65 1fcvA1 LYS 159 H -0.06 0.60 -0.03 -0.55 8.42 8.37 1fcvA1 LYS 159 HA -0.25 0.00 0.30 -0.75 4.32 3.61 1fcvA1 LYS 159 HB2 -0.15 0.05 0.17 -0.04 1.87 1.90 1fcvA1 LYS 159 HB3 -0.21 0.07 0.21 -0.04 1.79 1.83 1fcvA1 LYS 159 HG2 -0.73 -0.03 -0.25 -0.04 1.46 0.41 1fcvA1 LYS 159 HG3 -0.32 -0.03 0.05 -0.04 1.46 1.12 1fcvA1 LYS 159 HD2 -0.15 -0.01 0.01 -0.04 1.69 1.50 1fcvA1 LYS 159 HD3 -0.36 0.02 0.01 -0.04 1.68 1.30 1fcvA1 LYS 159 HE2 -0.38 -0.00 -0.02 -0.04 2.99 2.55 1fcvA1 LYS 159 HE3 -0.30 -0.02 -0.01 -0.04 2.99 2.62 1fcvA1 TYR 160 H -0.06 0.53 -0.05 -0.55 8.29 8.16 1fcvA1 TYR 160 HA -0.05 -0.01 0.57 -0.75 4.56 4.31 1fcvA1 TYR 160 HB2 -0.20 0.12 0.01 -0.04 3.06 2.95 1fcvA1 TYR 160 HB3 -0.07 -0.00 -0.32 -0.04 2.98 2.55 1fcvA1 TYR 160 HD2 -0.00 0.18 0.11 -0.04 7.15 7.40 1fcvA1 TYR 160 HE2 -0.03 -0.03 0.03 -0.04 6.85 6.78 1fcvA1 GLY 161 H -0.28 0.72 -0.10 -0.55 8.43 8.21 1fcvA1 GLY 161 HA2 -0.31 -0.00 0.58 -0.51 4.01 3.76 1fcvA1 GLY 161 HA3 -0.33 0.08 0.31 -0.51 4.01 3.56 1fcvA1 GLN 162 H -0.22 0.64 -0.02 -0.55 8.47 8.32 1fcvA1 GLN 162 HA -0.53 -0.01 0.39 -0.75 4.36 3.45 1fcvA1 GLN 162 HB2 -0.77 -0.00 0.15 -0.04 2.15 1.49 1fcvA1 GLN 162 HB3 -0.56 0.19 0.24 -0.04 2.02 1.85 1fcvA1 GLN 162 HG2 -0.92 0.00 -0.20 -0.04 2.40 1.24 1fcvA1 GLN 162 HG3 -2.94 -0.07 0.02 -0.04 2.39 -0.64 1fcvA1 GLN 162 HE21 -0.70 0.01 0.02 -0.04 6.97 6.25 1fcvA1 GLN 162 HE22 -0.86 -0.00 -0.02 -0.04 7.69 6.76 1fcvA1 LEU 163 H -0.28 0.51 -0.05 -0.55 8.37 8.01 1fcvA1 LEU 163 HA -0.22 -0.02 0.36 -0.75 4.35 3.71 1fcvA1 LEU 163 HB2 -0.30 0.09 0.17 -0.04 1.64 1.56 1fcvA1 LEU 163 HB3 -0.09 0.05 0.22 -0.04 1.64 1.77 1fcvA1 LEU 163 HG -0.18 -0.03 -0.09 -0.04 1.64 1.30 1fcvA1 LEU 163 HD13 -0.17 -0.01 0.04 -0.04 0.93 0.74 1fcvA1 LEU 163 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.79 1fcvA1 PHE 164 H 0.29 0.59 -0.18 -0.55 8.34 8.49 1fcvA1 PHE 164 HA -0.00 -0.05 0.18 -0.75 4.62 4.00 1fcvA1 PHE 164 HB2 0.30 0.17 0.19 -0.04 3.15 3.77 1fcvA1 PHE 164 HB3 0.20 -0.03 -0.04 -0.04 3.06 3.15 1fcvA1 PHE 164 HD2 -0.26 0.09 0.06 -0.04 7.28 7.12 1fcvA1 PHE 164 HE2 -0.08 0.08 -0.04 -0.04 7.38 7.30 1fcvA1 PHE 164 HZ 0.00 -0.16 -0.60 -0.04 7.32 6.52 1fcvA1 MET 165 H 0.16 0.53 -0.16 -0.55 8.47 8.46 1fcvA1 MET 165 HA 0.11 0.02 0.61 -0.75 4.52 4.51 1fcvA1 MET 165 HB2 0.19 0.12 0.16 -0.04 2.15 2.58 1fcvA1 MET 165 HB3 -0.10 -0.05 0.01 -0.04 2.03 1.85 1fcvA1 MET 165 HG2 -0.52 -0.04 0.03 -0.04 2.63 2.05 1fcvA1 MET 165 HG3 -0.03 0.05 0.03 -0.04 2.56 2.56 1fcvA1 MET 165 HE3 -1.09 -0.01 0.02 -0.04 2.10 0.99 1fcvA1 GLU 166 H -0.02 0.82 0.06 -0.55 8.60 8.91 1fcvA1 GLU 166 HA 0.17 0.06 0.38 -0.75 4.29 4.15 1fcvA1 GLU 166 HB2 -0.10 0.02 0.04 -0.04 2.09 2.01 1fcvA1 GLU 166 HB3 -0.11 -0.00 0.04 -0.04 1.99 1.88 1fcvA1 GLU 166 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.27 1fcvA1 GLU 166 HG3 0.23 0.05 -0.01 -0.04 2.34 2.57 1fcvA1 GLU 167 H -0.08 0.65 -0.02 -0.55 8.60 8.61 1fcvA1 GLU 167 HA -0.09 0.05 0.42 -0.75 4.29 3.92 1fcvA1 GLU 167 HB2 -0.19 0.10 0.05 -0.04 2.09 2.01 1fcvA1 GLU 167 HB3 -0.16 -0.06 -0.04 -0.04 1.99 1.68 1fcvA1 GLU 167 HG2 -0.15 0.13 0.09 -0.04 2.34 2.37 1fcvA1 GLU 167 HG3 -0.17 -0.08 -0.02 -0.04 2.34 2.03 1fcvA1 THR 168 H -0.07 0.43 -0.26 -0.55 8.28 7.83 1fcvA1 THR 168 HA -0.42 0.03 0.52 -0.75 4.39 3.76 1fcvA1 THR 168 HB -0.05 0.08 0.05 -0.04 4.32 4.37 1fcvA1 THR 168 HG23 -1.17 -0.03 -0.10 -0.04 1.22 -0.11 1fcvA1 LEU 169 H -0.03 0.44 -0.20 -0.55 8.37 8.03 1fcvA1 LEU 169 HA -0.29 0.01 0.43 -0.75 4.35 3.74 1fcvA1 LEU 169 HB2 0.17 0.02 0.11 -0.04 1.64 1.90 1fcvA1 LEU 169 HB3 0.06 0.15 0.14 -0.04 1.64 1.95 1fcvA1 LEU 169 HG 0.02 0.09 -0.17 -0.04 1.64 1.54 1fcvA1 LEU 169 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1fcvA1 LEU 169 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.90 1fcvA1 LYS 170 H -0.08 0.42 -0.20 -0.55 8.42 8.01 1fcvA1 LYS 170 HA -0.06 0.10 0.30 -0.75 4.32 3.92 1fcvA1 LYS 170 HB2 -0.06 0.04 0.09 -0.04 1.87 1.89 1fcvA1 LYS 170 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.68 1fcvA1 LYS 170 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 1fcvA1 LYS 170 HG3 -0.01 0.23 0.08 -0.04 1.46 1.72 1fcvA1 LYS 170 HD2 -0.04 -0.06 -0.09 -0.04 1.69 1.46 1fcvA1 LYS 170 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 1fcvA1 LYS 170 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1fcvA1 LYS 170 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1fcvA1 ALA 171 H -0.15 0.29 -0.46 -0.55 8.40 7.54 1fcvA1 ALA 171 HA -0.06 0.01 0.40 -0.75 4.34 3.93 1fcvA1 ALA 171 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1fcvA1 ALA 172 H -0.26 0.44 -0.23 -0.55 8.40 7.80 1fcvA1 ALA 172 HA -0.35 -0.03 0.19 -0.75 4.34 3.39 1fcvA1 ALA 172 HB3 -1.59 0.03 0.06 -0.04 1.41 -0.14 1fcvA1 LYS 173 H -0.30 0.50 -0.20 -0.55 8.42 7.87 1fcvA1 LYS 173 HA 0.11 0.12 0.09 -0.75 4.32 3.89 1fcvA1 LYS 173 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 1fcvA1 LYS 173 HB3 0.05 -0.00 -0.01 -0.04 1.79 1.79 1fcvA1 LYS 173 HG2 0.23 0.02 0.01 -0.04 1.46 1.68 1fcvA1 LYS 173 HG3 -0.11 0.02 0.06 -0.04 1.46 1.39 1fcvA1 LYS 173 HD2 0.07 0.03 -0.01 -0.04 1.69 1.74 1fcvA1 LYS 173 HD3 0.02 -0.12 -0.05 -0.04 1.68 1.50 1fcvA1 LYS 173 HE2 0.09 -0.02 0.02 -0.04 2.99 3.04 1fcvA1 LYS 173 HE3 0.13 0.02 0.05 -0.04 2.99 3.15 1fcvA1 ARG 174 H -0.05 0.49 -0.30 -0.55 8.46 8.04 1fcvA1 ARG 174 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 1fcvA1 ARG 174 HB2 -0.03 0.06 0.21 -0.04 1.90 2.10 1fcvA1 ARG 174 HB3 -0.01 -0.11 0.05 -0.04 1.80 1.68 1fcvA1 ARG 174 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.58 1fcvA1 ARG 174 HG3 -0.04 0.55 0.11 -0.04 1.67 2.25 1fcvA1 ARG 174 HD2 -0.04 -0.05 -0.05 -0.04 3.22 3.05 1fcvA1 ARG 174 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1fcvA1 MET 175 H -0.02 0.56 -0.06 -0.55 8.47 8.40 1fcvA1 MET 175 HA 0.02 -0.07 0.33 -0.75 4.52 4.05 1fcvA1 MET 175 HB2 -0.04 0.19 0.11 -0.04 2.15 2.36 1fcvA1 MET 175 HB3 0.01 -0.02 -0.11 -0.04 2.03 1.87 1fcvA1 MET 175 HG2 -0.01 -0.03 0.03 -0.04 2.63 2.57 1fcvA1 MET 175 HG3 -0.03 -0.06 0.01 -0.04 2.56 2.44 1fcvA1 MET 175 HE3 -0.08 -0.01 -0.11 -0.04 2.10 1.86 1fcvA1 ARG 176 H 0.16 0.77 -0.15 -0.55 8.46 8.68 1fcvA1 ARG 176 HA 0.18 0.23 0.84 -0.75 4.34 4.84 1fcvA1 ARG 176 HB2 0.76 -0.01 0.09 -0.04 1.90 2.70 1fcvA1 ARG 176 HB3 0.45 -0.02 0.06 -0.04 1.80 2.24 1fcvA1 ARG 176 HG2 0.24 -0.10 -0.37 -0.04 1.67 1.40 1fcvA1 ARG 176 HG3 0.49 -0.11 -0.12 -0.04 1.67 1.89 1fcvA1 ARG 176 HD2 0.27 -0.03 -0.12 -0.04 3.22 3.30 1fcvA1 ARG 176 HD3 0.17 0.24 0.03 -0.04 3.22 3.63 1fcvA1 PRO 177 HA 0.14 0.17 0.31 -0.51 4.44 4.55 1fcvA1 PRO 177 HB2 0.05 -0.10 0.08 -0.04 2.28 2.27 1fcvA1 PRO 177 HB3 0.06 0.11 0.15 -0.04 2.02 2.30 1fcvA1 PRO 177 HG2 0.05 -0.08 0.05 -0.04 2.03 2.01 1fcvA1 PRO 177 HG3 0.04 -0.01 0.08 -0.04 2.03 2.10 1fcvA1 PRO 177 HD2 0.09 0.14 0.13 -0.04 3.68 4.00 1fcvA1 PRO 177 HD3 0.08 0.31 -0.32 -0.04 3.65 3.68 1fcvA1 ALA 178 H 0.06 0.11 -0.38 -0.55 8.40 7.64 1fcvA1 ALA 178 HA -0.01 0.15 0.82 -0.75 4.34 4.55 1fcvA1 ALA 178 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.28 1fcvA1 ALA 179 H 0.03 0.29 -0.17 -0.55 8.40 8.00 1fcvA1 ALA 179 HA -0.54 0.13 0.46 -0.75 4.34 3.64 1fcvA1 ALA 179 HB3 -0.56 -0.03 -0.13 -0.04 1.41 0.64 1fcvA1 ASN 180 H -0.52 0.52 0.09 -0.55 8.53 8.07 1fcvA1 ASN 180 HA -0.08 0.17 0.79 -0.75 4.76 4.88 1fcvA1 ASN 180 HB2 -0.25 0.09 0.08 -0.04 2.88 2.75 1fcvA1 ASN 180 HB3 -0.13 -0.09 0.05 -0.04 2.79 2.58 1fcvA1 ASN 180 HD21 -0.06 -0.02 -0.06 -0.04 7.03 6.86 1fcvA1 ASN 180 HD22 -0.11 -0.02 -0.08 -0.04 7.74 7.49 1fcvA1 TRP 181 H 0.18 0.28 0.08 -0.55 7.97 7.96 1fcvA1 TRP 181 HA -0.00 0.44 0.94 -0.75 4.62 5.24 1fcvA1 TRP 181 HB2 0.00 0.06 0.11 -0.04 3.23 3.36 1fcvA1 TRP 181 HB3 -0.03 -0.08 0.00 -0.04 3.23 3.08 1fcvA1 TRP 181 HD1 0.01 0.17 -0.17 -0.04 7.22 7.20 1fcvA1 TRP 181 HE1 0.07 0.29 -0.18 -0.04 10.20 10.34 1fcvA1 TRP 181 HE3 -0.01 0.04 -0.17 -0.04 7.59 7.41 1fcvA1 TRP 181 HZ2 0.14 0.08 -0.12 -0.04 7.44 7.50 1fcvA1 TRP 181 HZ3 0.06 -0.09 -0.31 -0.04 7.13 6.76 1fcvA1 TRP 181 HH2 0.05 -0.03 -0.16 -0.04 7.19 7.00 1fcvA1 GLY 182 H 0.25 0.47 0.42 -0.55 8.43 9.03 1fcvA1 GLY 182 HA2 0.16 0.04 0.63 -0.51 4.01 4.33 1fcvA1 GLY 182 HA3 0.13 0.22 0.35 -0.51 4.01 4.20 1fcvA1 TYR 183 H 0.28 0.18 0.20 -0.55 8.29 8.39 1fcvA1 TYR 183 HA 0.14 0.14 1.04 -0.75 4.56 5.12 1fcvA1 TYR 183 HB2 -0.05 -0.04 0.21 -0.04 3.06 3.13 1fcvA1 TYR 183 HB3 0.10 0.09 0.11 -0.04 2.98 3.25 1fcvA1 TYR 183 HD2 0.01 0.02 0.05 -0.04 7.15 7.19 1fcvA1 TYR 183 HE2 -0.10 0.02 -0.00 -0.04 6.85 6.72 1fcvA1 TYR 184 H 0.24 0.61 0.30 -0.55 8.29 8.89 1fcvA1 TYR 184 HA -0.14 0.10 0.48 -0.75 4.56 4.24 1fcvA1 TYR 184 HB2 -0.28 0.01 -0.00 -0.04 3.06 2.75 1fcvA1 TYR 184 HB3 -0.09 -0.09 0.21 -0.04 2.98 2.97 1fcvA1 TYR 184 HD2 -0.60 0.01 -0.06 -0.04 7.15 6.46 1fcvA1 TYR 184 HE2 -0.42 -0.03 -0.06 -0.04 6.85 6.30 1fcvA1 ALA 185 H -0.60 0.55 0.25 -0.55 8.40 8.06 1fcvA1 ALA 185 HA -0.78 -0.00 0.40 -0.75 4.34 3.20 1fcvA1 ALA 185 HB3 -1.11 0.01 0.02 -0.04 1.41 0.29 1fcvA1 TYR 186 H 0.03 0.40 -0.34 -0.55 8.29 7.83 1fcvA1 TYR 186 HA -0.23 -0.12 0.62 -0.75 4.56 4.08 1fcvA1 TYR 186 HB2 0.07 0.08 0.10 -0.04 3.06 3.26 1fcvA1 TYR 186 HB3 0.25 0.01 0.05 -0.04 2.98 3.25 1fcvA1 TYR 186 HD2 0.04 0.08 -0.05 -0.04 7.15 7.18 1fcvA1 TYR 186 HE2 0.06 0.02 0.04 -0.04 6.85 6.92 1fcvA1 PRO 187 HA 0.16 -0.05 0.45 -0.51 4.44 4.48 1fcvA1 PRO 187 HB2 -0.09 0.12 -0.06 -0.04 2.28 2.21 1fcvA1 PRO 187 HB3 -0.32 0.02 0.05 -0.04 2.02 1.73 1fcvA1 PRO 187 HG2 -0.17 0.02 -0.07 -0.04 2.03 1.78 1fcvA1 PRO 187 HG3 -0.31 0.08 -0.08 -0.04 2.03 1.69 1fcvA1 PRO 187 HD2 -0.13 0.08 0.20 -0.04 3.68 3.79 1fcvA1 PRO 187 HD3 -0.16 0.13 0.19 -0.04 3.65 3.77 1fcvA1 TYR 188 H -0.03 0.03 0.16 -0.55 8.29 7.89 1fcvA1 TYR 188 HA -0.41 0.13 0.64 -0.75 4.56 4.16 1fcvA1 TYR 188 HB2 -0.25 -0.02 0.10 -0.04 3.06 2.85 1fcvA1 TYR 188 HB3 -1.18 -0.09 0.00 -0.04 2.98 1.68 1fcvA1 TYR 188 HD2 -0.60 -0.09 0.07 -0.04 7.15 6.49 1fcvA1 TYR 188 HE2 -0.72 0.00 -0.01 -0.04 6.85 6.07 1fcvA1 CYS 189 H -0.39 -0.11 0.21 -0.55 8.50 7.66 1fcvA1 CYS 189 HA -0.02 0.11 0.65 -0.75 4.58 4.55 1fcvA1 CYS 189 HB2 -0.08 0.19 -0.15 -0.04 2.97 2.88 1fcvA1 CYS 189 HB3 -0.11 0.02 0.07 -0.04 2.97 2.90 1fcvA1 TYR 190 H -0.28 0.04 0.21 -0.55 8.29 7.71 1fcvA1 TYR 190 HA 0.09 0.09 0.35 -0.75 4.56 4.33 1fcvA1 TYR 190 HB2 0.11 0.05 0.31 -0.04 3.06 3.49 1fcvA1 TYR 190 HB3 0.04 -0.08 0.20 -0.04 2.98 3.10 1fcvA1 TYR 190 HD2 0.25 0.04 -0.10 -0.04 7.15 7.30 1fcvA1 TYR 190 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.80 1fcvA1 ASN 191 H 0.04 0.01 -0.18 -0.55 8.53 7.85 1fcvA1 ASN 191 HA 0.04 0.25 0.65 -0.75 4.76 4.95 1fcvA1 ASN 191 HB2 0.02 0.00 -0.13 -0.04 2.88 2.72 1fcvA1 ASN 191 HB3 0.02 -0.08 -0.55 -0.04 2.79 2.15 1fcvA1 ASN 191 HD21 0.00 0.27 0.18 -0.04 7.03 7.44 1fcvA1 ASN 191 HD22 0.01 0.22 0.01 -0.04 7.74 7.93 1fcvA1 LEU 192 H 0.01 0.66 0.26 -0.55 8.37 8.75 1fcvA1 LEU 192 HA 0.00 -0.04 0.18 -0.75 4.35 3.74 1fcvA1 LEU 192 HB2 0.02 0.13 -0.14 -0.04 1.64 1.62 1fcvA1 LEU 192 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 1fcvA1 LEU 192 HG 0.01 0.04 -0.41 -0.04 1.64 1.24 1fcvA1 LEU 192 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 1fcvA1 LEU 192 HD23 -0.00 -0.02 -0.17 -0.04 0.89 0.66 1fcvA1 THR 193 H -0.00 0.57 -0.12 -0.55 8.28 8.18 1fcvA1 THR 193 HA -0.00 0.11 0.55 -0.75 4.39 4.30 1fcvA1 THR 193 HB 0.06 0.15 -0.76 -0.04 4.32 3.72 1fcvA1 THR 193 HG23 -0.07 -0.36 -0.01 -0.04 1.22 0.73 1fcvA1 PRO 194 HA -0.08 0.14 0.50 -0.51 4.44 4.49 1fcvA1 PRO 194 HB2 -0.14 0.04 0.01 -0.04 2.28 2.15 1fcvA1 PRO 194 HB3 -0.08 0.04 0.08 -0.04 2.02 2.02 1fcvA1 PRO 194 HG2 -0.26 -0.03 0.10 -0.04 2.03 1.80 1fcvA1 PRO 194 HG3 -0.11 0.06 0.07 -0.04 2.03 2.01 1fcvA1 PRO 194 HD2 -0.10 0.09 0.19 -0.04 3.68 3.82 1fcvA1 PRO 194 HD3 -0.05 0.19 0.14 -0.04 3.65 3.89 1fcvA1 ASN 195 H -0.29 0.08 -0.06 -0.55 8.53 7.71 1fcvA1 ASN 195 HA -0.32 0.08 0.46 -0.75 4.76 4.23 1fcvA1 ASN 195 HB2 -0.44 0.04 0.09 -0.04 2.88 2.52 1fcvA1 ASN 195 HB3 -0.51 -0.01 0.04 -0.04 2.79 2.27 1fcvA1 ASN 195 HD21 -1.63 -0.00 0.03 -0.04 7.03 5.38 1fcvA1 ASN 195 HD22 -0.87 0.03 0.06 -0.04 7.74 6.93 1fcvA1 GLN 196 H -0.09 0.06 -0.30 -0.55 8.47 7.60 1fcvA1 GLN 196 HA -0.04 0.20 0.87 -0.75 4.36 4.64 1fcvA1 GLN 196 HB2 0.02 -0.15 -0.01 -0.04 2.15 1.98 1fcvA1 GLN 196 HB3 0.05 0.57 0.34 -0.04 2.02 2.94 1fcvA1 GLN 196 HG2 0.05 0.10 -0.24 -0.04 2.40 2.27 1fcvA1 GLN 196 HG3 0.02 -0.16 -0.01 -0.04 2.39 2.20 1fcvA1 GLN 196 HE21 0.01 -0.06 -0.08 -0.04 6.97 6.80 1fcvA1 GLN 196 HE22 0.02 0.11 -0.24 -0.04 7.69 7.53 1fcvA1 PRO 197 HA -0.02 0.08 0.62 -0.51 4.44 4.61 1fcvA1 PRO 197 HB2 -0.02 -0.05 0.13 -0.04 2.28 2.30 1fcvA1 PRO 197 HB3 -0.03 0.02 0.13 -0.04 2.02 2.09 1fcvA1 PRO 197 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.97 1fcvA1 PRO 197 HG3 -0.05 0.18 -0.03 -0.04 2.03 2.08 1fcvA1 PRO 197 HD2 -0.03 0.03 0.10 -0.04 3.68 3.74 1fcvA1 PRO 197 HD3 -0.05 0.33 -0.24 -0.04 3.65 3.64 1fcvA1 SER 198 H -0.00 0.22 -0.39 -0.55 8.46 7.75 1fcvA1 SER 198 HA -0.00 0.21 0.90 -0.75 4.49 4.85 1fcvA1 SER 198 HB2 -0.00 -0.08 0.13 -0.04 3.95 3.97 1fcvA1 SER 198 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 1fcvA1 ALA 199 H 0.00 0.14 0.09 -0.55 8.40 8.09 1fcvA1 ALA 199 HA 0.01 0.13 0.38 -0.75 4.34 4.11 1fcvA1 ALA 199 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1fcvA1 GLN 200 H 0.01 -0.05 -0.42 -0.55 8.47 7.46 1fcvA1 GLN 200 HA 0.01 0.16 0.79 -0.75 4.36 4.56 1fcvA1 GLN 200 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.07 1fcvA1 GLN 200 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1fcvA1 GLN 200 HG2 0.01 0.08 -0.03 -0.04 2.40 2.42 1fcvA1 GLN 200 HG3 0.01 -0.16 -0.14 -0.04 2.39 2.06 1fcvA1 GLN 200 HE21 0.00 0.02 -0.02 -0.04 6.97 6.94 1fcvA1 GLN 200 HE22 0.00 -0.08 -0.03 -0.04 7.69 7.55 1fcvA1 CYS 201 H 0.02 0.12 0.07 -0.55 8.50 8.16 1fcvA1 CYS 201 HA 0.05 0.09 0.32 -0.75 4.58 4.29 1fcvA1 CYS 201 HB2 0.03 -0.04 0.00 -0.04 2.97 2.92 1fcvA1 CYS 201 HB3 0.05 0.06 0.12 -0.04 2.97 3.16 1fcvA1 GLU 202 H 0.15 0.57 0.15 -0.55 8.60 8.92 1fcvA1 GLU 202 HA 0.06 0.04 0.48 -0.75 4.29 4.12 1fcvA1 GLU 202 HB2 0.11 0.16 0.11 -0.04 2.09 2.42 1fcvA1 GLU 202 HB3 0.24 -0.04 0.14 -0.04 1.99 2.30 1fcvA1 GLU 202 HG2 0.07 -0.13 -0.00 -0.04 2.34 2.24 1fcvA1 GLU 202 HG3 0.02 0.15 -0.06 -0.04 2.34 2.41 1fcvA1 ALA 203 H 0.05 0.18 0.18 -0.55 8.40 8.26 1fcvA1 ALA 203 HA 0.05 0.11 0.34 -0.75 4.34 4.10 1fcvA1 ALA 203 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1fcvA1 THR 204 H 0.09 0.10 -0.19 -0.55 8.28 7.74 1fcvA1 THR 204 HA 0.08 0.11 0.46 -0.75 4.39 4.29 1fcvA1 THR 204 HB 0.12 0.00 -0.03 -0.04 4.32 4.38 1fcvA1 THR 204 HG23 0.09 0.01 -0.06 -0.04 1.22 1.22 1fcvA1 THR 205 H 0.17 0.14 -0.28 -0.55 8.28 7.76 1fcvA1 THR 205 HA 0.19 0.00 0.44 -0.75 4.39 4.27 1fcvA1 THR 205 HB 0.26 0.21 0.05 -0.04 4.32 4.80 1fcvA1 THR 205 HG23 0.21 -0.01 -0.26 -0.04 1.22 1.11 1fcvA1 MET 206 H 0.09 0.35 -0.26 -0.55 8.47 8.11 1fcvA1 MET 206 HA 0.04 0.07 0.41 -0.75 4.52 4.28 1fcvA1 MET 206 HB2 0.05 0.16 0.14 -0.04 2.15 2.46 1fcvA1 MET 206 HB3 0.03 0.02 0.04 -0.04 2.03 2.07 1fcvA1 MET 206 HG2 0.02 0.03 -0.01 -0.04 2.63 2.63 1fcvA1 MET 206 HG3 0.05 0.05 -0.11 -0.04 2.56 2.52 1fcvA1 MET 206 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1fcvA1 GLN 207 H 0.07 0.34 -0.10 -0.55 8.47 8.23 1fcvA1 GLN 207 HA 0.05 0.03 0.26 -0.75 4.36 3.96 1fcvA1 GLN 207 HB2 0.07 0.04 0.10 -0.04 2.15 2.32 1fcvA1 GLN 207 HB3 0.06 -0.02 0.05 -0.04 2.02 2.06 1fcvA1 GLN 207 HG2 0.04 0.01 0.02 -0.04 2.40 2.43 1fcvA1 GLN 207 HG3 0.05 0.09 0.09 -0.04 2.39 2.58 1fcvA1 GLN 207 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.93 1fcvA1 GLN 207 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 1fcvA1 GLU 208 H 0.10 0.58 -0.25 -0.55 8.60 8.49 1fcvA1 GLU 208 HA 0.11 -0.02 0.47 -0.75 4.29 4.09 1fcvA1 GLU 208 HB2 0.13 0.08 0.19 -0.04 2.09 2.45 1fcvA1 GLU 208 HB3 0.13 -0.08 0.03 -0.04 1.99 2.04 1fcvA1 GLU 208 HG2 0.11 -0.06 0.00 -0.04 2.34 2.35 1fcvA1 GLU 208 HG3 0.10 0.01 -0.03 -0.04 2.34 2.38 1fcvA1 ASN 209 H 0.10 0.69 -0.09 -0.55 8.53 8.69 1fcvA1 ASN 209 HA 0.21 -0.05 0.34 -0.75 4.76 4.51 1fcvA1 ASN 209 HB2 0.02 0.10 0.15 -0.04 2.88 3.12 1fcvA1 ASN 209 HB3 -0.02 -0.01 0.06 -0.04 2.79 2.77 1fcvA1 ASN 209 HD21 0.02 0.32 -0.03 -0.04 7.03 7.30 1fcvA1 ASN 209 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 1fcvA1 ASP 210 H 0.06 0.44 -0.15 -0.55 8.40 8.20 1fcvA1 ASP 210 HA 0.05 0.08 0.25 -0.75 4.63 4.25 1fcvA1 ASP 210 HB2 0.05 0.06 0.10 -0.04 2.71 2.89 1fcvA1 ASP 210 HB3 0.04 -0.03 0.05 -0.04 2.70 2.73 1fcvA1 LYS 211 H 0.09 0.40 -0.27 -0.55 8.42 8.09 1fcvA1 LYS 211 HA 0.10 0.04 0.55 -0.75 4.32 4.26 1fcvA1 LYS 211 HB2 0.10 0.01 0.11 -0.04 1.87 2.04 1fcvA1 LYS 211 HB3 0.12 0.13 0.15 -0.04 1.79 2.15 1fcvA1 LYS 211 HG2 0.19 -0.02 0.03 -0.04 1.46 1.62 1fcvA1 LYS 211 HG3 0.12 -0.02 0.09 -0.04 1.46 1.61 1fcvA1 LYS 211 HD2 0.10 -0.03 0.01 -0.04 1.69 1.73 1fcvA1 LYS 211 HD3 0.10 -0.00 -0.00 -0.04 1.68 1.74 1fcvA1 LYS 211 HE2 0.16 0.04 -0.02 -0.04 2.99 3.13 1fcvA1 LYS 211 HE3 0.17 0.01 -0.01 -0.04 2.99 3.12 1fcvA1 MET 212 H 0.06 0.48 -0.39 -0.55 8.47 8.08 1fcvA1 MET 212 HA -0.45 0.06 0.79 -0.75 4.52 4.16 1fcvA1 MET 212 HB2 0.02 0.19 0.20 -0.04 2.15 2.51 1fcvA1 MET 212 HB3 -0.80 -0.16 0.26 -0.04 2.03 1.29 1fcvA1 MET 212 HG2 -0.15 -0.06 0.02 -0.04 2.63 2.40 1fcvA1 MET 212 HG3 0.10 0.05 -0.11 -0.04 2.56 2.57 1fcvA1 MET 212 HE3 -0.23 -0.01 0.03 -0.04 2.10 1.85 1fcvA1 SER 213 H -0.01 0.33 -0.48 -0.55 8.46 7.76 1fcvA1 SER 213 HA 0.04 0.06 0.33 -0.75 4.49 4.16 1fcvA1 SER 213 HB2 0.08 -0.00 0.04 -0.04 3.95 4.02 1fcvA1 SER 213 HB3 0.06 -0.01 -0.05 -0.04 3.93 3.89 1fcvA1 TRP 214 H -0.10 0.12 -0.29 -0.55 7.97 7.15 1fcvA1 TRP 214 HA -0.02 0.10 0.47 -0.75 4.62 4.40 1fcvA1 TRP 214 HB2 -0.05 0.02 0.05 -0.04 3.23 3.21 1fcvA1 TRP 214 HB3 -0.03 0.01 0.09 -0.04 3.23 3.26 1fcvA1 TRP 214 HD1 -0.01 0.09 0.11 -0.04 7.22 7.37 1fcvA1 TRP 214 HE1 -0.02 0.04 0.04 -0.04 10.20 10.22 1fcvA1 TRP 214 HE3 -0.10 0.05 -0.29 -0.04 7.59 7.20 1fcvA1 TRP 214 HZ2 -0.05 -0.02 -0.02 -0.04 7.44 7.31 1fcvA1 TRP 214 HZ3 -0.17 0.00 -0.10 -0.04 7.13 6.82 1fcvA1 TRP 214 HH2 -0.14 0.00 -0.02 -0.04 7.19 6.98 1fcvA1 LEU 215 H -1.56 0.24 -0.20 -0.55 8.37 6.30 1fcvA1 LEU 215 HA -0.28 0.08 0.36 -0.75 4.35 3.76 1fcvA1 LEU 215 HB2 -1.90 -0.08 0.08 -0.04 1.64 -0.30 1fcvA1 LEU 215 HB3 -1.60 0.09 0.19 -0.04 1.64 0.27 1fcvA1 LEU 215 HG -0.64 0.05 -0.17 -0.04 1.64 0.84 1fcvA1 LEU 215 HD13 -0.30 -0.01 -0.03 -0.04 0.93 0.55 1fcvA1 LEU 215 HD23 -1.02 -0.02 0.01 -0.04 0.89 -0.18 1fcvA1 PHE 216 H -0.87 0.33 0.05 -0.55 8.34 7.29 1fcvA1 PHE 216 HA -0.06 0.03 0.27 -0.75 4.62 4.10 1fcvA1 PHE 216 HB2 -0.09 0.02 -0.00 -0.04 3.15 3.03 1fcvA1 PHE 216 HB3 -0.04 0.07 -0.05 -0.04 3.06 2.99 1fcvA1 PHE 216 HD2 -0.10 0.08 -0.13 -0.04 7.28 7.09 1fcvA1 PHE 216 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 1fcvA1 PHE 216 HZ 0.06 -0.15 0.03 -0.04 7.32 7.22 1fcvA1 GLU 217 H -0.00 0.49 -0.23 -0.55 8.60 8.31 1fcvA1 GLU 217 HA 0.07 -0.00 0.51 -0.75 4.29 4.11 1fcvA1 GLU 217 HB2 0.05 0.18 0.14 -0.04 2.09 2.43 1fcvA1 GLU 217 HB3 0.05 -0.05 0.02 -0.04 1.99 1.97 1fcvA1 GLU 217 HG2 0.06 0.01 0.07 -0.04 2.34 2.45 1fcvA1 GLU 217 HG3 0.06 -0.06 0.02 -0.04 2.34 2.32 1fcvA1 SER 218 H 0.02 0.27 -0.16 -0.55 8.46 8.04 1fcvA1 SER 218 HA 0.06 0.13 0.57 -0.75 4.49 4.50 1fcvA1 SER 218 HB2 0.06 -0.07 0.01 -0.04 3.95 3.92 1fcvA1 SER 218 HB3 0.06 -0.09 0.07 -0.04 3.93 3.94 1fcvA1 GLU 219 H 0.05 0.28 -0.18 -0.55 8.60 8.20 1fcvA1 GLU 219 HA 0.13 0.04 0.61 -0.75 4.29 4.31 1fcvA1 GLU 219 HB2 0.14 0.06 -0.09 -0.04 2.09 2.16 1fcvA1 GLU 219 HB3 0.14 0.00 0.21 -0.04 1.99 2.30 1fcvA1 GLU 219 HG2 0.14 -0.07 -0.02 -0.04 2.34 2.34 1fcvA1 GLU 219 HG3 0.01 0.18 -0.11 -0.04 2.34 2.37 1fcvA1 ASP 220 H 0.12 0.47 0.34 -0.55 8.40 8.79 1fcvA1 ASP 220 HA 0.06 0.24 0.77 -0.75 4.63 4.96 1fcvA1 ASP 220 HB2 0.05 -0.10 0.12 -0.04 2.71 2.73 1fcvA1 ASP 220 HB3 0.02 -0.02 0.08 -0.04 2.70 2.73 1fcvA1 VAL 221 H 0.09 0.25 0.10 -0.55 8.24 8.13 1fcvA1 VAL 221 HA 0.05 0.27 0.89 -0.75 4.13 4.59 1fcvA1 VAL 221 HB 0.00 0.03 -0.38 -0.04 2.12 1.73 1fcvA1 VAL 221 HG13 0.02 -0.02 -0.36 -0.04 0.97 0.56 1fcvA1 VAL 221 HG23 0.02 0.00 -0.23 -0.04 0.95 0.71 1fcvA1 LEU 222 H 0.06 0.66 0.28 -0.55 8.37 8.83 1fcvA1 LEU 222 HA 0.13 0.11 0.91 -0.75 4.35 4.75 1fcvA1 LEU 222 HB2 -0.00 -0.07 0.08 -0.04 1.64 1.60 1fcvA1 LEU 222 HB3 0.03 0.00 0.08 -0.04 1.64 1.72 1fcvA1 LEU 222 HG 0.03 0.07 -0.12 -0.04 1.64 1.58 1fcvA1 LEU 222 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.67 1fcvA1 LEU 222 HD23 0.20 -0.00 -0.33 -0.04 0.89 0.72 1fcvA1 LEU 223 H 0.07 0.48 0.15 -0.55 8.37 8.53 1fcvA1 LEU 223 HA 0.11 0.30 0.73 -0.75 4.35 4.73 1fcvA1 LEU 223 HB2 0.08 0.15 0.11 -0.04 1.64 1.94 1fcvA1 LEU 223 HB3 0.20 -0.16 0.05 -0.04 1.64 1.69 1fcvA1 LEU 223 HG 0.12 0.05 -0.65 -0.04 1.64 1.12 1fcvA1 LEU 223 HD13 0.16 -0.03 -0.46 -0.04 0.93 0.55 1fcvA1 LEU 223 HD23 0.19 0.05 -0.23 -0.04 0.89 0.86 1fcvA1 PRO 224 HA -0.31 0.06 0.19 -0.51 4.44 3.87 1fcvA1 PRO 224 HB2 -0.11 -0.01 -0.16 -0.04 2.28 1.96 1fcvA1 PRO 224 HB3 -0.16 0.20 -0.05 -0.04 2.02 1.98 1fcvA1 PRO 224 HG2 0.00 -0.06 -0.06 -0.04 2.03 1.87 1fcvA1 PRO 224 HG3 -0.04 0.10 -0.05 -0.04 2.03 2.00 1fcvA1 PRO 224 HD2 0.04 0.17 -0.18 -0.04 3.68 3.67 1fcvA1 PRO 224 HD3 -0.02 0.12 -0.31 -0.04 3.65 3.40 1fcvA1 SER 225 H -0.43 0.15 0.20 -0.55 8.46 7.83 1fcvA1 SER 225 HA -0.19 0.10 0.73 -0.75 4.49 4.38 1fcvA1 SER 225 HB2 -0.73 0.01 0.14 -0.04 3.95 3.33 1fcvA1 SER 225 HB3 -0.49 -0.00 0.23 -0.04 3.93 3.62 1fcvA1 VAL 226 H 0.04 0.68 0.25 -0.55 8.24 8.66 1fcvA1 VAL 226 HA -0.00 0.24 0.87 -0.75 4.13 4.49 1fcvA1 VAL 226 HB 0.10 -0.09 0.16 -0.04 2.12 2.24 1fcvA1 VAL 226 HG13 0.04 0.03 -0.24 -0.04 0.97 0.76 1fcvA1 VAL 226 HG23 0.24 0.03 -0.06 -0.04 0.95 1.12 1fcvA1 TYR 227 H -0.03 0.03 -0.17 -0.55 8.29 7.57 1fcvA1 TYR 227 HA 0.07 -0.01 0.49 -0.75 4.56 4.36 1fcvA1 TYR 227 HB2 0.16 0.01 0.05 -0.04 3.06 3.23 1fcvA1 TYR 227 HB3 0.32 0.01 0.05 -0.04 2.98 3.32 1fcvA1 TYR 227 HD2 0.17 -0.01 -0.07 -0.04 7.15 7.19 1fcvA1 TYR 227 HE2 -0.10 0.02 -0.36 -0.04 6.85 6.38 1fcvA1 LEU 228 H 0.00 0.15 0.22 -0.55 8.37 8.20 1fcvA1 LEU 228 HA 0.09 0.28 0.90 -0.75 4.35 4.87 1fcvA1 LEU 228 HB2 0.08 -0.10 -0.12 -0.04 1.64 1.46 1fcvA1 LEU 228 HB3 0.11 0.01 0.08 -0.04 1.64 1.80 1fcvA1 LEU 228 HG -0.12 0.03 0.10 -0.04 1.64 1.60 1fcvA1 LEU 228 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1fcvA1 LEU 228 HD23 0.04 0.04 -0.02 -0.04 0.89 0.91 1fcvA1 ARG 229 H 0.10 0.27 0.10 -0.55 8.46 8.38 1fcvA1 ARG 229 HA 0.19 -0.01 0.98 -0.75 4.34 4.75 1fcvA1 ARG 229 HB2 0.06 0.10 -0.12 -0.04 1.90 1.90 1fcvA1 ARG 229 HB3 0.11 -0.11 0.03 -0.04 1.80 1.79 1fcvA1 ARG 229 HG2 0.14 -0.03 -0.25 -0.04 1.67 1.49 1fcvA1 ARG 229 HG3 0.10 0.09 -0.17 -0.04 1.67 1.65 1fcvA1 ARG 229 HD2 0.09 -0.06 -0.05 -0.04 3.22 3.16 1fcvA1 ARG 229 HD3 0.10 0.04 -0.07 -0.04 3.22 3.24 1fcvA1 TRP 230 H 0.24 0.05 0.03 -0.55 7.97 7.75 1fcvA1 TRP 230 HA -0.34 0.12 0.48 -0.75 4.62 4.13 1fcvA1 TRP 230 HB2 -0.36 -0.03 0.02 -0.04 3.23 2.82 1fcvA1 TRP 230 HB3 -0.17 0.04 0.01 -0.04 3.23 3.07 1fcvA1 TRP 230 HD1 -2.11 -0.01 -0.03 -0.04 7.22 5.03 1fcvA1 TRP 230 HE1 -0.31 -0.02 0.01 -0.04 10.20 9.84 1fcvA1 TRP 230 HE3 -0.11 0.00 -0.28 -0.04 7.59 7.16 1fcvA1 TRP 230 HZ2 -0.10 -0.01 0.01 -0.04 7.44 7.30 1fcvA1 TRP 230 HZ3 -0.07 0.00 -0.06 -0.04 7.13 6.97 1fcvA1 TRP 230 HH2 -0.06 0.00 -0.01 -0.04 7.19 7.08 1fcvA1 ASN 231 H 0.15 0.01 -0.11 -0.55 8.53 8.02 1fcvA1 ASN 231 HA -0.00 0.13 0.38 -0.75 4.76 4.52 1fcvA1 ASN 231 HB2 0.10 -0.05 0.13 -0.04 2.88 3.02 1fcvA1 ASN 231 HB3 0.05 0.04 0.15 -0.04 2.79 2.99 1fcvA1 ASN 231 HD21 0.17 0.03 -0.01 -0.04 7.03 7.17 1fcvA1 ASN 231 HD22 0.15 -0.00 0.03 -0.04 7.74 7.87 1fcvA1 LEU 232 H -0.32 0.83 0.15 -0.55 8.37 8.48 1fcvA1 LEU 232 HA -0.09 0.05 0.62 -0.75 4.35 4.19 1fcvA1 LEU 232 HB2 -0.11 0.15 -0.18 -0.04 1.64 1.45 1fcvA1 LEU 232 HB3 -0.08 -0.08 -0.07 -0.04 1.64 1.37 1fcvA1 LEU 232 HG -0.01 -0.10 -0.52 -0.04 1.64 0.97 1fcvA1 LEU 232 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1fcvA1 LEU 232 HD23 -0.02 0.03 0.02 -0.04 0.89 0.89 1fcvA1 THR 233 H -0.09 0.08 0.13 -0.55 8.28 7.85 1fcvA1 THR 233 HA -0.18 0.19 0.59 -0.75 4.39 4.24 1fcvA1 THR 233 HB -0.08 -0.01 0.20 -0.04 4.32 4.40 1fcvA1 THR 233 HG23 -0.07 0.05 0.07 -0.04 1.22 1.23 1fcvA1 SER 234 H -0.10 0.18 0.18 -0.55 8.46 8.16 1fcvA1 SER 234 HA -0.09 0.16 0.50 -0.75 4.49 4.31 1fcvA1 SER 234 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.95 1fcvA1 SER 234 HB3 -0.03 0.06 -0.02 -0.04 3.93 3.90 1fcvA1 GLY 235 H -0.04 0.09 -0.06 -0.55 8.43 7.88 1fcvA1 GLY 235 HA2 -0.01 0.14 0.48 -0.51 4.01 4.10 1fcvA1 GLY 235 HA3 -0.02 0.09 0.30 -0.51 4.01 3.86 1fcvA1 GLU 236 H -0.04 0.02 -0.33 -0.55 8.60 7.70 1fcvA1 GLU 236 HA -0.01 0.05 0.17 -0.75 4.29 3.74 1fcvA1 GLU 236 HB2 -0.05 0.02 0.08 -0.04 2.09 2.10 1fcvA1 GLU 236 HB3 -0.02 0.10 -0.02 -0.04 1.99 2.01 1fcvA1 GLU 236 HG2 -0.02 0.06 0.00 -0.04 2.34 2.35 1fcvA1 GLU 236 HG3 -0.03 -0.09 0.04 -0.04 2.34 2.21 1fcvA1 ARG 237 H -0.04 0.39 -0.31 -0.55 8.46 7.95 1fcvA1 ARG 237 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1fcvA1 ARG 237 HB2 -0.01 0.13 0.13 -0.04 1.90 2.12 1fcvA1 ARG 237 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.76 1fcvA1 ARG 237 HG2 0.02 -0.07 0.04 -0.04 1.67 1.63 1fcvA1 ARG 237 HG3 -0.07 0.07 -0.04 -0.04 1.67 1.59 1fcvA1 ARG 237 HD2 -0.06 -0.07 -0.01 -0.04 3.22 3.04 1fcvA1 ARG 237 HD3 0.10 -0.10 -0.02 -0.04 3.22 3.16 1fcvA1 VAL 238 H 0.00 0.39 -0.17 -0.55 8.24 7.91 1fcvA1 VAL 238 HA 0.03 0.07 0.50 -0.75 4.13 3.98 1fcvA1 VAL 238 HB 0.00 0.09 0.21 -0.04 2.12 2.38 1fcvA1 VAL 238 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 1fcvA1 VAL 238 HG23 0.02 0.01 -0.04 -0.04 0.95 0.89 1fcvA1 GLY 239 H 0.00 0.54 -0.06 -0.55 8.43 8.37 1fcvA1 GLY 239 HA2 0.01 -0.00 0.25 -0.51 4.01 3.76 1fcvA1 GLY 239 HA3 0.00 -0.03 0.26 -0.51 4.01 3.74 1fcvA1 LEU 240 H 0.01 0.39 -0.35 -0.55 8.37 7.88 1fcvA1 LEU 240 HA 0.01 0.00 0.39 -0.75 4.35 4.01 1fcvA1 LEU 240 HB2 0.02 0.03 0.09 -0.04 1.64 1.73 1fcvA1 LEU 240 HB3 0.03 0.08 0.11 -0.04 1.64 1.82 1fcvA1 LEU 240 HG 0.03 0.01 -0.03 -0.04 1.64 1.60 1fcvA1 LEU 240 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1fcvA1 LEU 240 HD23 0.03 0.01 -0.32 -0.04 0.89 0.57 1fcvA1 VAL 241 H 0.04 0.37 -0.04 -0.55 8.24 8.06 1fcvA1 VAL 241 HA 0.04 0.04 0.56 -0.75 4.13 4.02 1fcvA1 VAL 241 HB 0.06 0.08 0.23 -0.04 2.12 2.44 1fcvA1 VAL 241 HG13 0.08 0.00 -0.12 -0.04 0.97 0.90 1fcvA1 VAL 241 HG23 0.10 0.01 0.10 -0.04 0.95 1.13 1fcvA1 GLY 242 H 0.02 0.68 -0.02 -0.55 8.43 8.57 1fcvA1 GLY 242 HA2 0.02 0.05 0.27 -0.51 4.01 3.84 1fcvA1 GLY 242 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 1fcvA1 GLY 243 H 0.01 0.57 -0.10 -0.55 8.43 8.36 1fcvA1 GLY 243 HA2 -0.00 -0.03 0.49 -0.51 4.01 3.96 1fcvA1 GLY 243 HA3 0.00 0.19 0.36 -0.51 4.01 4.06 1fcvA1 ARG 244 H -0.01 0.42 -0.27 -0.55 8.46 8.05 1fcvA1 ARG 244 HA -0.05 -0.03 0.47 -0.75 4.34 3.98 1fcvA1 ARG 244 HB2 -0.02 0.22 0.17 -0.04 1.90 2.24 1fcvA1 ARG 244 HB3 -0.06 -0.01 -0.08 -0.04 1.80 1.61 1fcvA1 ARG 244 HG2 -0.11 -0.11 0.06 -0.04 1.67 1.47 1fcvA1 ARG 244 HG3 -0.04 -0.11 0.01 -0.04 1.67 1.48 1fcvA1 ARG 244 HD2 -0.02 0.15 0.03 -0.04 3.22 3.33 1fcvA1 ARG 244 HD3 -0.09 0.24 0.11 -0.04 3.22 3.44 1fcvA1 VAL 245 H 0.00 0.49 -0.08 -0.55 8.24 8.11 1fcvA1 VAL 245 HA -0.00 0.07 0.65 -0.75 4.13 4.10 1fcvA1 VAL 245 HB 0.03 0.07 0.07 -0.04 2.12 2.24 1fcvA1 VAL 245 HG13 0.05 0.01 -0.05 -0.04 0.97 0.93 1fcvA1 VAL 245 HG23 0.05 0.04 -0.01 -0.04 0.95 0.99 1fcvA1 LYS 246 H -0.00 0.56 -0.06 -0.55 8.42 8.37 1fcvA1 LYS 246 HA -0.00 0.12 0.23 -0.75 4.32 3.92 1fcvA1 LYS 246 HB2 -0.01 -0.03 -0.04 -0.04 1.87 1.74 1fcvA1 LYS 246 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1fcvA1 LYS 246 HG2 0.01 0.06 0.09 -0.04 1.46 1.58 1fcvA1 LYS 246 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 1fcvA1 LYS 246 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.55 1fcvA1 LYS 246 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1fcvA1 LYS 246 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 1fcvA1 LYS 246 HE3 0.01 0.07 -0.02 -0.04 2.99 3.01 1fcvA1 GLU 247 H -0.03 0.41 -0.24 -0.55 8.60 8.20 1fcvA1 GLU 247 HA -0.05 -0.03 0.48 -0.75 4.29 3.94 1fcvA1 GLU 247 HB2 -0.03 -0.02 0.14 -0.04 2.09 2.14 1fcvA1 GLU 247 HB3 -0.06 0.16 0.12 -0.04 1.99 2.16 1fcvA1 GLU 247 HG2 -0.05 -0.03 -0.04 -0.04 2.34 2.18 1fcvA1 GLU 247 HG3 -0.10 0.06 -0.19 -0.04 2.34 2.07 1fcvA1 ALA 248 H -0.07 0.42 -0.27 -0.55 8.40 7.94 1fcvA1 ALA 248 HA -0.17 -0.02 0.36 -0.75 4.34 3.75 1fcvA1 ALA 248 HB3 -0.05 0.04 0.11 -0.04 1.41 1.46 1fcvA1 LEU 249 H -0.03 0.60 -0.10 -0.55 8.37 8.29 1fcvA1 LEU 249 HA -0.02 0.03 0.38 -0.75 4.35 3.99 1fcvA1 LEU 249 HB2 -0.01 0.05 0.17 -0.04 1.64 1.81 1fcvA1 LEU 249 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 1fcvA1 LEU 249 HG 0.01 0.00 0.01 -0.04 1.64 1.63 1fcvA1 LEU 249 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.71 1fcvA1 LEU 249 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 1fcvA1 ARG 250 H -0.04 0.75 -0.07 -0.55 8.46 8.55 1fcvA1 ARG 250 HA -0.02 -0.02 0.43 -0.75 4.34 3.98 1fcvA1 ARG 250 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 1fcvA1 ARG 250 HB3 -0.06 0.12 0.13 -0.04 1.80 1.95 1fcvA1 ARG 250 HG2 -0.03 -0.00 -0.16 -0.04 1.67 1.44 1fcvA1 ARG 250 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 1fcvA1 ARG 250 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1fcvA1 ARG 250 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1fcvA1 ILE 251 H -0.12 0.55 -0.11 -0.55 8.25 8.02 1fcvA1 ILE 251 HA -0.10 -0.03 0.45 -0.75 4.18 3.74 1fcvA1 ILE 251 HB -0.32 0.18 0.09 -0.04 1.89 1.80 1fcvA1 ILE 251 HG12 -0.20 0.34 0.12 -0.04 1.49 1.72 1fcvA1 ILE 251 HG13 -0.47 -0.08 -0.04 -0.04 1.21 0.58 1fcvA1 ILE 251 HG23 -0.55 -0.03 -0.15 -0.04 0.93 0.15 1fcvA1 ILE 251 HD13 -0.21 -0.04 -0.08 -0.04 0.88 0.51 1fcvA1 ALA 252 H -0.09 0.69 -0.01 -0.55 8.40 8.44 1fcvA1 ALA 252 HA -0.02 0.01 0.45 -0.75 4.34 4.02 1fcvA1 ALA 252 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1fcvA1 ARG 253 H -0.02 0.48 -0.24 -0.55 8.46 8.12 1fcvA1 ARG 253 HA 0.01 0.12 0.67 -0.75 4.34 4.39 1fcvA1 ARG 253 HB2 -0.00 0.07 0.12 -0.04 1.90 2.04 1fcvA1 ARG 253 HB3 0.00 -0.09 0.12 -0.04 1.80 1.80 1fcvA1 ARG 253 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 1fcvA1 ARG 253 HG3 0.00 -0.01 -0.05 -0.04 1.67 1.57 1fcvA1 ARG 253 HD2 -0.00 0.19 -0.05 -0.04 3.22 3.31 1fcvA1 ARG 253 HD3 0.00 -0.10 0.00 -0.04 3.22 3.08 1fcvA1 GLN 254 H -0.01 0.34 -0.32 -0.55 8.47 7.94 1fcvA1 GLN 254 HA 0.01 0.08 0.78 -0.75 4.36 4.47 1fcvA1 GLN 254 HB2 -0.00 0.15 0.06 -0.04 2.15 2.32 1fcvA1 GLN 254 HB3 0.01 -0.11 0.00 -0.04 2.02 1.89 1fcvA1 GLN 254 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 1fcvA1 GLN 254 HG3 -0.00 0.07 -0.02 -0.04 2.39 2.40 1fcvA1 GLN 254 HE21 0.00 -0.11 -0.05 -0.04 6.97 6.77 1fcvA1 GLN 254 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.60 1fcvA1 MET 255 H 0.01 0.22 -0.23 -0.55 8.47 7.92 1fcvA1 MET 255 HA 0.04 -0.06 0.56 -0.75 4.52 4.31 1fcvA1 MET 255 HB2 0.03 0.20 0.09 -0.04 2.15 2.43 1fcvA1 MET 255 HB3 0.05 -0.13 0.12 -0.04 2.03 2.03 1fcvA1 MET 255 HG2 0.02 0.20 0.02 -0.04 2.63 2.83 1fcvA1 MET 255 HG3 0.07 0.11 -0.11 -0.04 2.56 2.60 1fcvA1 MET 255 HE3 0.04 0.04 -0.19 -0.04 2.10 1.95 1fcvA1 THR 256 H 0.04 -0.09 0.22 -0.55 8.28 7.90 1fcvA1 THR 256 HA 0.02 0.16 0.69 -0.75 4.39 4.51 1fcvA1 THR 256 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 1fcvA1 THR 256 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 1fcvA1 THR 257 H 0.04 -0.01 0.21 -0.55 8.28 7.97 1fcvA1 THR 257 HA 0.03 0.06 0.65 -0.75 4.39 4.37 1fcvA1 THR 257 HB 0.03 0.01 0.04 -0.04 4.32 4.37 1fcvA1 THR 257 HG23 0.04 -0.04 0.03 -0.04 1.22 1.21 1fcvA1 SER 258 H 0.03 0.17 -0.03 -0.55 8.46 8.09 1fcvA1 SER 258 HA 0.02 0.05 0.23 -0.75 4.49 4.04 1fcvA1 SER 258 HB2 0.02 -0.12 0.21 -0.04 3.95 4.02 1fcvA1 SER 258 HB3 0.03 0.08 -0.15 -0.04 3.93 3.85 1fcvA1 ARG 259 H 0.02 0.05 0.12 -0.55 8.46 8.10 1fcvA1 ARG 259 HA 0.02 0.09 0.53 -0.75 4.34 4.24 1fcvA1 ARG 259 HB2 0.02 -0.07 0.13 -0.04 1.90 1.94 1fcvA1 ARG 259 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 1fcvA1 ARG 259 HG2 0.02 0.03 0.10 -0.04 1.67 1.79 1fcvA1 ARG 259 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 1fcvA1 ARG 259 HD2 0.02 -0.01 -0.21 -0.04 3.22 2.98 1fcvA1 ARG 259 HD3 0.03 0.11 -0.02 -0.04 3.22 3.30 1fcvA1 LYS 260 H 0.03 0.20 0.20 -0.55 8.42 8.29 1fcvA1 LYS 260 HA 0.04 0.34 0.87 -0.75 4.32 4.81 1fcvA1 LYS 260 HB2 0.02 -0.06 0.10 -0.04 1.87 1.90 1fcvA1 LYS 260 HB3 0.04 -0.05 -0.13 -0.04 1.79 1.62 1fcvA1 LYS 260 HG2 0.04 0.05 -0.16 -0.04 1.46 1.34 1fcvA1 LYS 260 HG3 0.05 -0.09 -0.04 -0.04 1.46 1.34 1fcvA1 LYS 260 HD2 0.08 0.01 -0.12 -0.04 1.69 1.61 1fcvA1 LYS 260 HD3 0.05 0.15 0.02 -0.04 1.68 1.86 1fcvA1 LYS 260 HE2 0.05 -0.17 -0.06 -0.04 2.99 2.76 1fcvA1 LYS 260 HE3 0.07 0.07 0.08 -0.04 2.99 3.18 1fcvA1 LYS 261 H 0.03 0.65 0.30 -0.55 8.42 8.84 1fcvA1 LYS 261 HA 0.03 0.14 0.79 -0.75 4.32 4.54 1fcvA1 LYS 261 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 1fcvA1 LYS 261 HB3 0.03 0.00 -0.09 -0.04 1.79 1.69 1fcvA1 LYS 261 HG2 0.02 0.03 -0.07 -0.04 1.46 1.40 1fcvA1 LYS 261 HG3 0.02 0.05 -0.08 -0.04 1.46 1.40 1fcvA1 LYS 261 HD2 0.00 0.00 -0.07 -0.04 1.69 1.59 1fcvA1 LYS 261 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 1fcvA1 LYS 261 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1fcvA1 LYS 261 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 1fcvA1 VAL 262 H 0.04 0.20 0.23 -0.55 8.24 8.15 1fcvA1 VAL 262 HA 0.04 0.17 0.90 -0.75 4.13 4.49 1fcvA1 VAL 262 HB 0.05 -0.07 0.24 -0.04 2.12 2.30 1fcvA1 VAL 262 HG13 0.03 0.00 -0.05 -0.04 0.97 0.92 1fcvA1 VAL 262 HG23 0.01 0.03 -0.11 -0.04 0.95 0.84 1fcvA1 LEU 263 H 0.07 0.66 0.05 -0.55 8.37 8.59 1fcvA1 LEU 263 HA 0.08 0.29 0.63 -0.75 4.35 4.60 1fcvA1 LEU 263 HB2 0.05 0.01 -0.03 -0.04 1.64 1.63 1fcvA1 LEU 263 HB3 0.05 -0.06 -0.18 -0.04 1.64 1.41 1fcvA1 LEU 263 HG 0.03 -0.05 -0.46 -0.04 1.64 1.13 1fcvA1 LEU 263 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1fcvA1 LEU 263 HD23 0.05 0.05 -0.32 -0.04 0.89 0.63 1fcvA1 PRO 264 HA 0.15 0.13 0.52 -0.51 4.44 4.74 1fcvA1 PRO 264 HB2 0.18 -0.03 -0.08 -0.04 2.28 2.32 1fcvA1 PRO 264 HB3 0.10 0.03 0.03 -0.04 2.02 2.13 1fcvA1 PRO 264 HG2 0.18 -0.03 0.05 -0.04 2.03 2.19 1fcvA1 PRO 264 HG3 0.12 0.02 0.02 -0.04 2.03 2.14 1fcvA1 PRO 264 HD2 0.17 0.50 0.35 -0.04 3.68 4.66 1fcvA1 PRO 264 HD3 0.11 0.10 -0.19 -0.04 3.65 3.63 1fcvA1 TYR 265 H 0.28 0.60 0.14 -0.55 8.29 8.75 1fcvA1 TYR 265 HA 0.31 0.18 0.76 -0.75 4.56 5.06 1fcvA1 TYR 265 HB2 0.12 0.08 0.01 -0.04 3.06 3.23 1fcvA1 TYR 265 HB3 0.26 -0.15 0.02 -0.04 2.98 3.06 1fcvA1 TYR 265 HD2 0.15 0.02 -0.11 -0.04 7.15 7.17 1fcvA1 TYR 265 HE2 0.10 0.01 -0.13 -0.04 6.85 6.79 1fcvA1 TYR 266 H 0.46 0.97 0.40 -0.55 8.29 9.57 1fcvA1 TYR 266 HA 0.45 0.05 0.76 -0.75 4.56 5.06 1fcvA1 TYR 266 HB2 0.27 0.07 -0.20 -0.04 3.06 3.16 1fcvA1 TYR 266 HB3 0.44 -0.01 -0.06 -0.04 2.98 3.31 1fcvA1 TYR 266 HD2 0.18 -0.02 -0.21 -0.04 7.15 7.05 1fcvA1 TYR 266 HE2 0.07 -0.05 -0.10 -0.04 6.85 6.73 1fcvA1 TRP 267 H 0.10 0.22 0.15 -0.55 7.97 7.89 1fcvA1 TRP 267 HA 0.07 0.31 0.95 -0.75 4.62 5.20 1fcvA1 TRP 267 HB2 -1.10 0.01 -0.02 -0.04 3.23 2.08 1fcvA1 TRP 267 HB3 -0.49 0.03 0.11 -0.04 3.23 2.85 1fcvA1 TRP 267 HD1 -0.43 0.16 0.31 -0.04 7.22 7.22 1fcvA1 TRP 267 HE1 -0.75 -0.07 0.10 -0.04 10.20 9.44 1fcvA1 TRP 267 HE3 -0.43 -0.01 -0.05 -0.04 7.59 7.06 1fcvA1 TRP 267 HZ2 -0.16 -0.05 -0.00 -0.04 7.44 7.18 1fcvA1 TRP 267 HZ3 0.02 0.02 -0.05 -0.04 7.13 7.08 1fcvA1 TRP 267 HH2 0.02 0.01 -0.03 -0.04 7.19 7.14 1fcvA1 TYR 268 H 0.24 0.25 0.16 -0.55 8.29 8.38 1fcvA1 TYR 268 HA 0.02 0.17 0.66 -0.75 4.56 4.66 1fcvA1 TYR 268 HB2 0.34 -0.04 0.17 -0.04 3.06 3.48 1fcvA1 TYR 268 HB3 0.38 0.05 0.04 -0.04 2.98 3.41 1fcvA1 TYR 268 HD2 0.10 0.02 -0.03 -0.04 7.15 7.19 1fcvA1 TYR 268 HE2 -0.08 0.01 -0.07 -0.04 6.85 6.67 1fcvA1 LYS 269 H -1.82 0.05 -0.19 -0.55 8.42 5.90 1fcvA1 LYS 269 HA -0.65 0.30 1.06 -0.75 4.32 4.28 1fcvA1 LYS 269 HB2 -2.29 -0.10 -0.09 -0.04 1.87 -0.66 1fcvA1 LYS 269 HB3 -0.76 0.17 0.07 -0.04 1.79 1.22 1fcvA1 LYS 269 HG2 -1.27 -0.16 -0.09 -0.04 1.46 -0.10 1fcvA1 LYS 269 HG3 -0.63 -0.05 0.00 -0.04 1.46 0.73 1fcvA1 LYS 269 HD2 -0.30 0.32 -0.11 -0.04 1.69 1.56 1fcvA1 LYS 269 HD3 -0.28 -0.07 -0.18 -0.04 1.68 1.12 1fcvA1 LYS 269 HE2 0.06 -0.12 -0.04 -0.04 2.99 2.85 1fcvA1 LYS 269 HE3 -0.09 -0.04 0.01 -0.04 2.99 2.83 1fcvA1 TYR 270 H -0.27 0.51 0.03 -0.55 8.29 8.00 1fcvA1 TYR 270 HA -0.12 0.17 0.53 -0.75 4.56 4.39 1fcvA1 TYR 270 HB2 -0.02 0.10 -0.01 -0.04 3.06 3.09 1fcvA1 TYR 270 HB3 0.10 -0.25 -0.11 -0.04 2.98 2.69 1fcvA1 TYR 270 HD2 0.03 0.07 -0.37 -0.04 7.15 6.83 1fcvA1 TYR 270 HE2 0.08 0.17 -0.16 -0.04 6.85 6.91 1fcvA1 GLN 271 H 0.07 0.74 0.19 -0.55 8.47 8.92 1fcvA1 GLN 271 HA 0.10 0.05 0.35 -0.75 4.36 4.10 1fcvA1 GLN 271 HB2 0.33 0.04 0.03 -0.04 2.15 2.50 1fcvA1 GLN 271 HB3 0.19 0.02 0.02 -0.04 2.02 2.21 1fcvA1 GLN 271 HG2 0.21 -0.02 -0.19 -0.04 2.40 2.35 1fcvA1 GLN 271 HG3 0.38 -0.02 0.01 -0.04 2.39 2.72 1fcvA1 GLN 271 HE21 0.27 0.03 -0.04 -0.04 6.97 7.19 1fcvA1 GLN 271 HE22 0.34 -0.03 -0.03 -0.04 7.69 7.93 1fcvA1 ASP 272 H 0.14 0.02 -0.22 -0.55 8.40 7.79 1fcvA1 ASP 272 HA 0.09 0.22 0.71 -0.75 4.63 4.89 1fcvA1 ASP 272 HB2 0.08 0.06 0.21 -0.04 2.71 3.03 1fcvA1 ASP 272 HB3 0.10 0.08 0.07 -0.04 2.70 2.90 1fcvA1 ARG 273 H 0.03 0.45 -0.63 -0.55 8.46 7.76 1fcvA1 ARG 273 HA -0.03 0.05 0.35 -0.75 4.34 3.95 1fcvA1 ARG 273 HB2 0.05 -0.09 -0.65 -0.04 1.90 1.17 1fcvA1 ARG 273 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.86 1fcvA1 ARG 273 HG2 -0.16 -0.04 0.12 -0.04 1.67 1.55 1fcvA1 ARG 273 HG3 -0.13 0.10 0.12 -0.04 1.67 1.72 1fcvA1 ARG 273 HD2 -0.70 -0.02 0.00 -0.04 3.22 2.46 1fcvA1 ARG 273 HD3 -0.44 -0.03 0.05 -0.04 3.22 2.75 1fcvA1 ARG 274 H -0.03 0.17 0.04 -0.55 8.46 8.09 1fcvA1 ARG 274 HA -0.26 0.14 0.36 -0.75 4.34 3.83 1fcvA1 ARG 274 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 1fcvA1 ARG 274 HB3 -0.04 0.00 0.02 -0.04 1.80 1.75 1fcvA1 ARG 274 HG2 -0.11 0.05 0.02 -0.04 1.67 1.60 1fcvA1 ARG 274 HG3 0.04 0.01 0.08 -0.04 1.67 1.76 1fcvA1 ARG 274 HD2 0.30 0.04 0.02 -0.04 3.22 3.55 1fcvA1 ARG 274 HD3 0.12 -0.00 0.00 -0.04 3.22 3.30 1fcvA1 ASP 275 H -0.06 0.03 -0.31 -0.55 8.40 7.51 1fcvA1 ASP 275 HA -0.05 0.07 0.46 -0.75 4.63 4.36 1fcvA1 ASP 275 HB2 -0.06 0.02 0.00 -0.04 2.71 2.63 1fcvA1 ASP 275 HB3 -0.05 -0.01 0.05 -0.04 2.70 2.65 1fcvA1 THR 276 H -0.06 0.42 -0.15 -0.55 8.28 7.94 1fcvA1 THR 276 HA -0.03 0.08 0.85 -0.75 4.39 4.53 1fcvA1 THR 276 HB 0.10 0.02 0.12 -0.04 4.32 4.52 1fcvA1 THR 276 HG23 0.10 0.05 -0.09 -0.04 1.22 1.24 1fcvA1 ASP 277 H -0.05 0.10 0.17 -0.55 8.40 8.07 1fcvA1 ASP 277 HA -0.24 0.22 0.73 -0.75 4.63 4.59 1fcvA1 ASP 277 HB2 -0.42 -0.04 0.10 -0.04 2.71 2.31 1fcvA1 ASP 277 HB3 -0.94 0.04 0.16 -0.04 2.70 1.91 1fcvA1 LEU 278 H -0.14 0.54 0.20 -0.55 8.37 8.41 1fcvA1 LEU 278 HA -0.50 -0.05 0.34 -0.75 4.35 3.39 1fcvA1 LEU 278 HB2 0.08 0.03 0.10 -0.04 1.64 1.81 1fcvA1 LEU 278 HB3 0.08 0.06 -0.10 -0.04 1.64 1.64 1fcvA1 LEU 278 HG -0.23 -0.07 -0.08 -0.04 1.64 1.21 1fcvA1 LEU 278 HD13 -1.05 -0.02 -0.41 -0.04 0.93 -0.59 1fcvA1 LEU 278 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 1fcvA1 SER 279 H 0.39 0.04 0.15 -0.55 8.46 8.50 1fcvA1 SER 279 HA 0.21 0.14 0.56 -0.75 4.49 4.65 1fcvA1 SER 279 HB2 0.19 0.05 0.15 -0.04 3.95 4.30 1fcvA1 SER 279 HB3 0.34 0.12 0.17 -0.04 3.93 4.51 1fcvA1 ARG 280 H 0.13 0.19 0.16 -0.55 8.46 8.39 1fcvA1 ARG 280 HA 0.08 0.15 0.45 -0.75 4.34 4.26 1fcvA1 ARG 280 HB2 0.04 0.11 0.12 -0.04 1.90 2.14 1fcvA1 ARG 280 HB3 0.06 -0.04 0.18 -0.04 1.80 1.96 1fcvA1 ARG 280 HG2 0.04 -0.04 -0.22 -0.04 1.67 1.41 1fcvA1 ARG 280 HG3 0.02 0.01 -0.00 -0.04 1.67 1.66 1fcvA1 ARG 280 HD2 0.02 0.04 0.05 -0.04 3.22 3.28 1fcvA1 ARG 280 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1fcvA1 ALA 281 H 0.09 0.06 -0.07 -0.55 8.40 7.93 1fcvA1 ALA 281 HA 0.05 0.14 0.42 -0.75 4.34 4.20 1fcvA1 ALA 281 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1fcvA1 ASP 282 H 0.12 0.02 -0.27 -0.55 8.40 7.72 1fcvA1 ASP 282 HA 0.08 0.05 0.36 -0.75 4.63 4.37 1fcvA1 ASP 282 HB2 0.17 0.00 0.05 -0.04 2.71 2.89 1fcvA1 ASP 282 HB3 0.12 0.06 -0.07 -0.04 2.70 2.77 1fcvA1 LEU 283 H 0.11 0.42 -0.30 -0.55 8.37 8.06 1fcvA1 LEU 283 HA 0.19 0.03 0.41 -0.75 4.35 4.22 1fcvA1 LEU 283 HB2 0.08 0.08 0.15 -0.04 1.64 1.90 1fcvA1 LEU 283 HB3 0.06 0.03 -0.06 -0.04 1.64 1.63 1fcvA1 LEU 283 HG 0.19 0.06 -0.15 -0.04 1.64 1.69 1fcvA1 LEU 283 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 1fcvA1 LEU 283 HD23 0.30 -0.01 -0.04 -0.04 0.89 1.10 1fcvA1 GLU 284 H 0.05 0.51 -0.08 -0.55 8.60 8.53 1fcvA1 GLU 284 HA 0.01 0.09 0.41 -0.75 4.29 4.03 1fcvA1 GLU 284 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1fcvA1 GLU 284 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 1fcvA1 GLU 284 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1fcvA1 GLU 284 HG3 0.03 0.31 0.13 -0.04 2.34 2.77 1fcvA1 ALA 285 H 0.04 0.39 -0.12 -0.55 8.40 8.16 1fcvA1 ALA 285 HA 0.01 0.10 0.48 -0.75 4.34 4.18 1fcvA1 ALA 285 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1fcvA1 THR 286 H 0.06 0.46 -0.13 -0.55 8.28 8.12 1fcvA1 THR 286 HA 0.05 0.04 0.44 -0.75 4.39 4.17 1fcvA1 THR 286 HB 0.17 0.00 0.12 -0.04 4.32 4.57 1fcvA1 THR 286 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.23 1fcvA1 LEU 287 H -0.03 0.62 -0.08 -0.55 8.37 8.33 1fcvA1 LEU 287 HA -0.27 0.02 0.11 -0.75 4.35 3.45 1fcvA1 LEU 287 HB2 -0.08 0.08 0.09 -0.04 1.64 1.69 1fcvA1 LEU 287 HB3 -0.16 -0.02 0.07 -0.04 1.64 1.50 1fcvA1 LEU 287 HG -0.19 0.22 0.12 -0.04 1.64 1.75 1fcvA1 LEU 287 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1fcvA1 LEU 287 HD23 -1.32 -0.03 -0.07 -0.04 0.89 -0.57 1fcvA1 ARG 288 H -0.03 0.33 -0.45 -0.55 8.46 7.76 1fcvA1 ARG 288 HA -0.05 0.07 0.44 -0.75 4.34 4.04 1fcvA1 ARG 288 HB2 -0.02 0.17 0.17 -0.04 1.90 2.18 1fcvA1 ARG 288 HB3 -0.01 0.10 0.16 -0.04 1.80 2.01 1fcvA1 ARG 288 HG2 -0.02 -0.05 -0.04 -0.04 1.67 1.52 1fcvA1 ARG 288 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 1fcvA1 ARG 288 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 1fcvA1 ARG 288 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.08 1fcvA1 LYS 289 H -0.01 0.37 -0.22 -0.55 8.42 8.01 1fcvA1 LYS 289 HA 0.00 0.01 0.44 -0.75 4.32 4.01 1fcvA1 LYS 289 HB2 0.01 0.03 0.17 -0.04 1.87 2.04 1fcvA1 LYS 289 HB3 0.02 0.21 0.24 -0.04 1.79 2.22 1fcvA1 LYS 289 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 1fcvA1 LYS 289 HG3 0.03 -0.00 -0.12 -0.04 1.46 1.33 1fcvA1 LYS 289 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 1fcvA1 LYS 289 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1fcvA1 LYS 289 HE2 0.00 0.05 0.03 -0.04 2.99 3.04 1fcvA1 LYS 289 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1fcvA1 ILE 290 H -0.01 0.38 -0.15 -0.55 8.25 7.93 1fcvA1 ILE 290 HA 0.07 0.01 0.28 -0.75 4.18 3.78 1fcvA1 ILE 290 HB -0.03 0.09 0.10 -0.04 1.89 2.01 1fcvA1 ILE 290 HG12 0.07 -0.01 -0.04 -0.04 1.49 1.46 1fcvA1 ILE 290 HG13 0.02 0.03 -0.02 -0.04 1.21 1.20 1fcvA1 ILE 290 HG23 0.24 0.01 -0.16 -0.04 0.93 0.97 1fcvA1 ILE 290 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.61 1fcvA1 THR 291 H -0.01 0.45 -0.13 -0.55 8.28 8.05 1fcvA1 THR 291 HA -0.09 0.09 0.41 -0.75 4.39 4.06 1fcvA1 THR 291 HB -0.12 -0.02 0.20 -0.04 4.32 4.34 1fcvA1 THR 291 HG23 -0.23 0.01 -0.13 -0.04 1.22 0.83 1fcvA1 ASP 292 H -0.03 0.68 -0.05 -0.55 8.40 8.46 1fcvA1 ASP 292 HA -0.03 0.03 0.32 -0.75 4.63 4.19 1fcvA1 ASP 292 HB2 -0.01 0.01 0.08 -0.04 2.71 2.76 1fcvA1 ASP 292 HB3 -0.01 -0.09 0.05 -0.04 2.70 2.62 1fcvA1 LEU 293 H 0.02 0.44 -0.35 -0.55 8.37 7.93 1fcvA1 LEU 293 HA 0.02 -0.02 0.48 -0.75 4.35 4.08 1fcvA1 LEU 293 HB2 0.04 0.13 0.11 -0.04 1.64 1.88 1fcvA1 LEU 293 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 1fcvA1 LEU 293 HG 0.02 0.01 0.03 -0.04 1.64 1.66 1fcvA1 LEU 293 HD13 0.02 -0.06 -0.02 -0.04 0.93 0.83 1fcvA1 LEU 293 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 1fcvA1 GLY 294 H 0.05 0.36 -0.29 -0.55 8.43 8.00 1fcvA1 GLY 294 HA2 0.06 0.10 0.29 -0.51 4.01 3.95 1fcvA1 GLY 294 HA3 0.05 0.03 0.58 -0.51 4.01 4.16 1fcvA1 ALA 295 H 0.16 0.21 0.10 -0.55 8.40 8.32 1fcvA1 ALA 295 HA 0.10 0.04 0.59 -0.75 4.34 4.31 1fcvA1 ALA 295 HB3 0.16 0.02 0.11 -0.04 1.41 1.66 1fcvA1 ASP 296 H 0.07 0.43 0.37 -0.55 8.40 8.72 1fcvA1 ASP 296 HA 0.11 0.31 0.62 -0.75 4.63 4.91 1fcvA1 ASP 296 HB2 0.02 -0.00 0.08 -0.04 2.71 2.76 1fcvA1 ASP 296 HB3 0.02 -0.03 0.17 -0.04 2.70 2.82 1fcvA1 GLY 297 H -0.08 0.15 -0.21 -0.55 8.43 7.75 1fcvA1 GLY 297 HA2 -2.08 -0.01 0.17 -0.51 4.01 1.58 1fcvA1 GLY 297 HA3 -0.63 0.44 0.61 -0.51 4.01 3.92 1fcvA1 PHE 298 H -0.41 0.36 0.28 -0.55 8.34 8.01 1fcvA1 PHE 298 HA 0.02 0.14 0.52 -0.75 4.62 4.54 1fcvA1 PHE 298 HB2 0.10 0.03 0.09 -0.04 3.15 3.33 1fcvA1 PHE 298 HB3 0.06 0.09 -0.06 -0.04 3.06 3.11 1fcvA1 PHE 298 HD2 0.08 0.00 -0.30 -0.04 7.28 7.02 1fcvA1 PHE 298 HE2 0.09 0.01 -0.11 -0.04 7.38 7.33 1fcvA1 PHE 298 HZ -0.01 0.01 -0.06 -0.04 7.32 7.22 1fcvA1 ILE 299 H 0.23 0.71 0.23 -0.55 8.25 8.87 1fcvA1 ILE 299 HA 0.01 0.18 0.96 -0.75 4.18 4.58 1fcvA1 ILE 299 HB -0.54 -0.00 -0.00 -0.04 1.89 1.30 1fcvA1 ILE 299 HG12 -0.13 -0.01 -0.17 -0.04 1.49 1.14 1fcvA1 ILE 299 HG13 -0.00 0.00 -0.57 -0.04 1.21 0.60 1fcvA1 ILE 299 HG23 -0.45 -0.03 -0.32 -0.04 0.93 0.09 1fcvA1 ILE 299 HD13 -0.10 0.04 -0.21 -0.04 0.88 0.56 1fcvA1 ILE 300 H 0.11 0.57 0.25 -0.55 8.25 8.64 1fcvA1 ILE 300 HA 0.42 0.23 0.77 -0.75 4.18 4.85 1fcvA1 ILE 300 HB 0.16 -0.07 0.16 -0.04 1.89 2.09 1fcvA1 ILE 300 HG12 0.54 -0.01 -0.11 -0.04 1.49 1.86 1fcvA1 ILE 300 HG13 0.24 0.00 -0.09 -0.04 1.21 1.32 1fcvA1 ILE 300 HG23 0.29 -0.03 -0.18 -0.04 0.93 0.97 1fcvA1 ILE 300 HD13 0.36 0.01 -0.10 -0.04 0.88 1.10 1fcvA1 TRP 301 H 0.45 0.78 0.44 -0.55 7.97 9.09 1fcvA1 TRP 301 HA -0.04 0.32 0.68 -0.75 4.62 4.82 1fcvA1 TRP 301 HB2 0.29 0.04 -0.07 -0.04 3.23 3.44 1fcvA1 TRP 301 HB3 0.07 -0.04 -0.06 -0.04 3.23 3.16 1fcvA1 TRP 301 HD1 0.24 0.09 0.06 -0.04 7.22 7.57 1fcvA1 TRP 301 HE1 0.27 -0.02 0.02 -0.04 10.20 10.42 1fcvA1 TRP 301 HE3 -1.54 -0.04 -0.28 -0.04 7.59 5.69 1fcvA1 TRP 301 HZ2 -0.25 -0.02 -0.05 -0.04 7.44 7.08 1fcvA1 TRP 301 HZ3 -2.47 -0.03 -0.11 -0.04 7.13 4.49 1fcvA1 TRP 301 HH2 -0.54 -0.04 -0.09 -0.04 7.19 6.49 1fcvA1 GLY 302 H -1.65 0.47 0.31 -0.55 8.43 7.02 1fcvA1 GLY 302 HA2 -0.95 0.05 0.66 -0.51 4.01 3.26 1fcvA1 GLY 302 HA3 -0.49 0.02 0.28 -0.51 4.01 3.32 1fcvA1 SER 303 H -0.61 0.14 0.14 -0.55 8.46 7.59 1fcvA1 SER 303 HA -0.72 0.23 0.84 -0.75 4.49 4.08 1fcvA1 SER 303 HB2 -0.20 0.11 0.05 -0.04 3.95 3.87 1fcvA1 SER 303 HB3 -0.10 0.01 0.08 -0.04 3.93 3.87 1fcvA1 SER 304 H -0.26 0.24 0.18 -0.55 8.46 8.07 1fcvA1 SER 304 HA -0.32 0.13 0.22 -0.75 4.49 3.76 1fcvA1 SER 304 HB2 -0.24 0.05 0.13 -0.04 3.95 3.85 1fcvA1 SER 304 HB3 -0.32 0.07 0.14 -0.04 3.93 3.78 1fcvA1 ASP 305 H -0.12 0.05 -0.39 -0.55 8.40 7.39 1fcvA1 ASP 305 HA -0.06 0.12 0.32 -0.75 4.63 4.26 1fcvA1 ASP 305 HB2 -0.02 -0.01 -0.07 -0.04 2.71 2.57 1fcvA1 ASP 305 HB3 -0.01 0.04 0.06 -0.04 2.70 2.74 1fcvA1 ASP 306 H -0.12 0.53 -0.31 -0.55 8.40 7.95 1fcvA1 ASP 306 HA -0.02 0.20 0.86 -0.75 4.63 4.92 1fcvA1 ASP 306 HB2 -0.04 0.05 0.05 -0.04 2.71 2.73 1fcvA1 ASP 306 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 1fcvA1 ILE 307 H -0.13 0.31 -0.39 -0.55 8.25 7.50 1fcvA1 ILE 307 HA -0.03 0.08 0.59 -0.75 4.18 4.07 1fcvA1 ILE 307 HB -0.08 -0.03 0.07 -0.04 1.89 1.81 1fcvA1 ILE 307 HG12 -0.32 -0.01 -0.26 -0.04 1.49 0.87 1fcvA1 ILE 307 HG13 -0.28 0.10 -0.13 -0.04 1.21 0.86 1fcvA1 ILE 307 HG23 -0.21 0.01 -0.27 -0.04 0.93 0.42 1fcvA1 ILE 307 HD13 -0.42 -0.02 -0.34 -0.04 0.88 0.06 1fcvA1 ASN 308 H -0.04 0.17 -0.21 -0.55 8.53 7.90 1fcvA1 ASN 308 HA -0.04 0.29 0.91 -0.75 4.76 5.16 1fcvA1 ASN 308 HB2 -0.03 -0.01 0.20 -0.04 2.88 3.00 1fcvA1 ASN 308 HB3 -0.08 0.27 0.08 -0.04 2.79 3.03 1fcvA1 ASN 308 HD21 -0.02 0.01 0.03 -0.04 7.03 7.02 1fcvA1 ASN 308 HD22 -0.03 -0.02 -0.01 -0.04 7.74 7.63 1fcvA1 THR 309 H 0.04 0.24 -0.29 -0.55 8.28 7.72 1fcvA1 THR 309 HA 0.10 0.28 0.64 -0.75 4.39 4.65 1fcvA1 THR 309 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 1fcvA1 THR 309 HG23 0.00 0.05 -0.13 -0.04 1.22 1.10 1fcvA1 LYS 310 H -0.32 0.24 0.13 -0.55 8.42 7.92 1fcvA1 LYS 310 HA -0.97 0.13 0.39 -0.75 4.32 3.11 1fcvA1 LYS 310 HB2 -0.72 0.05 0.17 -0.04 1.87 1.33 1fcvA1 LYS 310 HB3 -0.32 0.01 0.07 -0.04 1.79 1.50 1fcvA1 LYS 310 HG2 -0.67 -0.02 0.11 -0.04 1.46 0.84 1fcvA1 LYS 310 HG3 -0.77 0.07 0.07 -0.04 1.46 0.79 1fcvA1 LYS 310 HD2 -0.18 -0.03 -0.03 -0.04 1.69 1.41 1fcvA1 LYS 310 HD3 -0.15 -0.02 -0.04 -0.04 1.68 1.44 1fcvA1 LYS 310 HE2 -0.02 0.08 0.04 -0.04 2.99 3.05 1fcvA1 LYS 310 HE3 -0.05 0.02 0.04 -0.04 2.99 2.96 1fcvA1 ALA 311 H -0.13 0.10 -0.11 -0.55 8.40 7.72 1fcvA1 ALA 311 HA -0.06 0.10 0.34 -0.75 4.34 3.96 1fcvA1 ALA 311 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1fcvA1 LYS 312 H -0.02 0.04 -0.31 -0.55 8.42 7.57 1fcvA1 LYS 312 HA 0.04 0.08 0.47 -0.75 4.32 4.17 1fcvA1 LYS 312 HB2 0.01 -0.11 -0.00 -0.04 1.87 1.73 1fcvA1 LYS 312 HB3 0.03 0.32 0.01 -0.04 1.79 2.11 1fcvA1 LYS 312 HG2 0.01 0.09 -0.02 -0.04 1.46 1.50 1fcvA1 LYS 312 HG3 -0.00 -0.10 -0.05 -0.04 1.46 1.27 1fcvA1 LYS 312 HD2 -0.00 -0.07 -0.16 -0.04 1.69 1.41 1fcvA1 LYS 312 HD3 -0.01 -0.07 -0.34 -0.04 1.68 1.22 1fcvA1 LYS 312 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.96 1fcvA1 LYS 312 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1fcvA1 CYS 313 H 0.04 0.52 -0.10 -0.55 8.50 8.41 1fcvA1 CYS 313 HA 0.24 0.01 0.37 -0.75 4.58 4.45 1fcvA1 CYS 313 HB2 0.12 0.08 0.16 -0.04 2.97 3.29 1fcvA1 CYS 313 HB3 0.34 -0.04 0.01 -0.04 2.97 3.24 1fcvA1 LEU 314 H 0.04 0.58 -0.14 -0.55 8.37 8.31 1fcvA1 LEU 314 HA 0.07 0.00 0.40 -0.75 4.35 4.06 1fcvA1 LEU 314 HB2 0.00 0.11 0.16 -0.04 1.64 1.88 1fcvA1 LEU 314 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 1fcvA1 LEU 314 HG -0.01 0.03 0.05 -0.04 1.64 1.67 1fcvA1 LEU 314 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.84 1fcvA1 LEU 314 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1fcvA1 GLN 315 H 0.08 0.51 -0.08 -0.55 8.47 8.43 1fcvA1 GLN 315 HA 0.07 -0.01 0.38 -0.75 4.36 4.05 1fcvA1 GLN 315 HB2 0.05 0.02 0.14 -0.04 2.15 2.32 1fcvA1 GLN 315 HB3 0.09 0.09 0.18 -0.04 2.02 2.33 1fcvA1 GLN 315 HG2 0.06 -0.06 0.10 -0.04 2.40 2.46 1fcvA1 GLN 315 HG3 0.04 -0.00 0.03 -0.04 2.39 2.42 1fcvA1 GLN 315 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 1fcvA1 GLN 315 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67 1fcvA1 PHE 316 H 0.29 0.69 -0.08 -0.55 8.34 8.69 1fcvA1 PHE 316 HA 0.10 -0.01 0.42 -0.75 4.62 4.38 1fcvA1 PHE 316 HB2 0.06 0.06 0.07 -0.04 3.15 3.31 1fcvA1 PHE 316 HB3 0.16 0.11 0.13 -0.04 3.06 3.41 1fcvA1 PHE 316 HD2 -0.04 0.03 -0.07 -0.04 7.28 7.16 1fcvA1 PHE 316 HE2 -0.64 -0.00 -0.08 -0.04 7.38 6.62 1fcvA1 PHE 316 HZ -0.08 0.02 -0.09 -0.04 7.32 7.13 1fcvA1 ARG 317 H 0.31 0.63 -0.11 -0.55 8.46 8.74 1fcvA1 ARG 317 HA 0.14 -0.06 0.44 -0.75 4.34 4.10 1fcvA1 ARG 317 HB2 0.08 0.00 0.13 -0.04 1.90 2.07 1fcvA1 ARG 317 HB3 0.06 0.31 0.26 -0.04 1.80 2.39 1fcvA1 ARG 317 HG2 -0.10 0.02 -0.00 -0.04 1.67 1.55 1fcvA1 ARG 317 HG3 -0.09 -0.02 -0.13 -0.04 1.67 1.39 1fcvA1 ARG 317 HD2 -0.40 -0.06 0.02 -0.04 3.22 2.74 1fcvA1 ARG 317 HD3 -0.85 -0.02 0.01 -0.04 3.22 2.32 1fcvA1 GLU 318 H 0.05 0.57 -0.10 -0.55 8.60 8.57 1fcvA1 GLU 318 HA -0.00 -0.01 0.37 -0.75 4.29 3.90 1fcvA1 GLU 318 HB2 0.04 0.11 0.18 -0.04 2.09 2.38 1fcvA1 GLU 318 HB3 0.05 -0.02 0.01 -0.04 1.99 1.99 1fcvA1 GLU 318 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1fcvA1 GLU 318 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 1fcvA1 TYR 319 H 0.10 0.52 -0.08 -0.55 8.29 8.28 1fcvA1 TYR 319 HA -0.05 -0.02 0.40 -0.75 4.56 4.13 1fcvA1 TYR 319 HB2 -0.01 0.02 0.14 -0.04 3.06 3.18 1fcvA1 TYR 319 HB3 -0.17 0.13 0.23 -0.04 2.98 3.13 1fcvA1 TYR 319 HD2 -0.12 0.03 -0.01 -0.04 7.15 7.02 1fcvA1 TYR 319 HE2 0.10 0.07 -0.01 -0.04 6.85 6.97 1fcvA1 LEU 320 H -0.30 0.93 0.02 -0.55 8.37 8.46 1fcvA1 LEU 320 HA -0.32 -0.13 0.37 -0.75 4.35 3.52 1fcvA1 LEU 320 HB2 -0.44 -0.01 0.10 -0.04 1.64 1.25 1fcvA1 LEU 320 HB3 -0.11 0.15 0.23 -0.04 1.64 1.87 1fcvA1 LEU 320 HG 0.01 0.04 -0.24 -0.04 1.64 1.41 1fcvA1 LEU 320 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 1fcvA1 LEU 320 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.90 1fcvA1 ASN 321 H -0.08 0.65 -0.05 -0.55 8.53 8.51 1fcvA1 ASN 321 HA -0.01 0.03 0.49 -0.75 4.76 4.52 1fcvA1 ASN 321 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 1fcvA1 ASN 321 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 1fcvA1 ASN 321 HD21 -0.04 -0.14 -0.03 -0.04 7.03 6.77 1fcvA1 ASN 321 HD22 -0.04 0.15 -0.02 -0.04 7.74 7.79 1fcvA1 ASN 322 H -0.11 0.47 -0.06 -0.55 8.53 8.29 1fcvA1 ASN 322 HA -0.05 0.15 0.72 -0.75 4.76 4.83 1fcvA1 ASN 322 HB2 -0.02 0.08 0.04 -0.04 2.88 2.93 1fcvA1 ASN 322 HB3 -0.02 -0.07 -0.01 -0.04 2.79 2.65 1fcvA1 ASN 322 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 1fcvA1 ASN 322 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.73 1fcvA1 GLU 323 H -0.32 0.55 0.01 -0.55 8.60 8.30 1fcvA1 GLU 323 HA -0.15 0.20 0.99 -0.75 4.29 4.57 1fcvA1 GLU 323 HB2 -0.88 -0.03 0.16 -0.04 2.09 1.30 1fcvA1 GLU 323 HB3 -0.29 -0.03 -0.06 -0.04 1.99 1.57 1fcvA1 GLU 323 HG2 -0.02 -0.02 -0.26 -0.04 2.34 2.00 1fcvA1 GLU 323 HG3 0.14 -0.03 -0.03 -0.04 2.34 2.38 1fcvA1 LEU 324 H -0.85 0.26 0.11 -0.55 8.37 7.35 1fcvA1 LEU 324 HA -0.15 0.02 0.44 -0.75 4.35 3.90 1fcvA1 LEU 324 HB2 -0.43 -0.04 0.05 -0.04 1.64 1.18 1fcvA1 LEU 324 HB3 -0.31 0.00 0.08 -0.04 1.64 1.37 1fcvA1 LEU 324 HG 0.12 0.07 -0.25 -0.04 1.64 1.54 1fcvA1 LEU 324 HD13 0.31 -0.01 -0.04 -0.04 0.93 1.15 1fcvA1 LEU 324 HD23 0.32 -0.01 -0.07 -0.04 0.89 1.08 1fcvA1 GLY 325 H -0.42 0.55 0.13 -0.55 8.43 8.14 1fcvA1 GLY 325 HA2 -0.48 -0.00 0.40 -0.51 4.01 3.41 1fcvA1 GLY 325 HA3 -1.49 0.08 0.26 -0.51 4.01 2.35 1fcvA1 PRO 326 HA -0.06 0.07 0.32 -0.51 4.44 4.27 1fcvA1 PRO 326 HB2 -0.09 0.03 -0.07 -0.04 2.28 2.11 1fcvA1 PRO 326 HB3 -0.04 0.01 -0.00 -0.04 2.02 1.95 1fcvA1 PRO 326 HG2 -0.12 0.05 -0.29 -0.04 2.03 1.63 1fcvA1 PRO 326 HG3 -0.07 0.07 -0.01 -0.04 2.03 1.97 1fcvA1 PRO 326 HD2 -0.32 -0.08 -0.63 -0.04 3.68 2.61 1fcvA1 PRO 326 HD3 -0.59 0.17 -0.00 -0.04 3.65 3.18 1fcvA1 ALA 327 H -0.12 0.50 -0.23 -0.55 8.40 8.00 1fcvA1 ALA 327 HA -0.02 -0.05 0.37 -0.75 4.34 3.90 1fcvA1 ALA 327 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.41 1fcvA1 VAL 328 H -0.03 0.58 -0.10 -0.55 8.24 8.14 1fcvA1 VAL 328 HA 0.16 -0.11 0.27 -0.75 4.13 3.69 1fcvA1 VAL 328 HB 0.03 0.08 0.15 -0.04 2.12 2.34 1fcvA1 VAL 328 HG13 0.12 0.01 -0.19 -0.04 0.97 0.87 1fcvA1 VAL 328 HG23 0.26 -0.04 -0.02 -0.04 0.95 1.12 1fcvA1 LYS 329 H 0.00 0.57 -0.12 -0.55 8.42 8.32 1fcvA1 LYS 329 HA 0.08 0.10 0.49 -0.75 4.32 4.24 1fcvA1 LYS 329 HB2 0.17 -0.05 0.06 -0.04 1.87 2.01 1fcvA1 LYS 329 HB3 0.08 -0.05 -0.03 -0.04 1.79 1.75 1fcvA1 LYS 329 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.45 1fcvA1 LYS 329 HG3 0.09 0.07 0.02 -0.04 1.46 1.60 1fcvA1 LYS 329 HD2 0.18 0.01 0.01 -0.04 1.69 1.85 1fcvA1 LYS 329 HD3 0.08 -0.10 -0.05 -0.04 1.68 1.58 1fcvA1 LYS 329 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1fcvA1 LYS 329 HE3 0.03 0.05 -0.03 -0.04 2.99 2.99 1fcvA1 ARG 330 H 0.02 0.58 -0.03 -0.55 8.46 8.47 1fcvA1 ARG 330 HA 0.02 0.04 0.61 -0.75 4.34 4.26 1fcvA1 ARG 330 HB2 0.00 -0.09 0.07 -0.04 1.90 1.84 1fcvA1 ARG 330 HB3 0.00 -0.09 -0.02 -0.04 1.80 1.66 1fcvA1 ARG 330 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1fcvA1 ARG 330 HG3 0.01 0.25 0.02 -0.04 1.67 1.90 1fcvA1 ARG 330 HD2 -0.00 -0.06 -0.07 -0.04 3.22 3.04 1fcvA1 ARG 330 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1fcvA1 ILE 331 H 0.02 0.44 -0.01 -0.55 8.25 8.15 1fcvA1 ILE 331 HA -0.02 0.02 0.49 -0.75 4.18 3.91 1fcvA1 ILE 331 HB 0.01 -0.01 0.13 -0.04 1.89 1.97 1fcvA1 ILE 331 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.48 1fcvA1 ILE 331 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 1fcvA1 ILE 331 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1fcvA1 ILE 331 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 1fcvA1 ALA 332 H 0.06 -0.12 0.01 -0.55 8.40 7.80 1fcvA1 ALA 332 HA -0.18 -0.10 0.27 -0.75 4.34 3.57 1fcvA1 ALA 332 HB3 0.53 -0.03 0.05 -0.04 1.41 1.92 1fcvA1 LEU 333 HA 0.09 0.12 1.09 -0.75 4.35 4.90 1fcvA1 LEU 333 HB2 0.07 0.01 0.13 -0.04 1.64 1.81 1fcvA1 LEU 333 HB3 0.06 -0.09 0.11 -0.04 1.64 1.68 1fcvA1 LEU 333 HG 0.14 -0.13 -0.19 -0.04 1.64 1.41 1fcvA1 LEU 333 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 1fcvA1 LEU 333 HD23 0.13 -0.03 -0.02 -0.04 0.89 0.94