============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 24 0.840 5.935 54.003 11.332 -99.200 -91.000 TYR 27 0.840 6.720 44.961 9.772 -99.200 -91.000 TYR 28 0.840 9.960 52.568 12.965 -99.200 -91.000 TYR 29 0.840 9.376 48.640 5.163 -99.200 -91.000 PHE 40 1.000 15.222 52.459 -2.169 -99.200 -91.000 TYR 42 0.840 16.196 45.637 -1.731 -99.200 -91.000 TYR 46 0.840 21.339 33.002 6.821 -99.200 -91.000 TRP 55 1.040 16.690 44.635 7.934 -99.200 -91.000 TRP6 55 1.020 18.218 42.840 7.690 -99.200 -91.000 PHE 62 1.000 17.094 48.770 12.034 -99.200 -91.000 PHE 63 1.000 21.014 48.912 19.534 -99.200 -91.000 TYR 66 0.840 19.139 37.685 9.583 -99.200 -91.000 HIS 74 0.900 20.141 52.013 4.927 -99.200 -91.000 TYR 75 0.840 27.157 55.286 9.313 -99.200 -91.000 TYR 76 0.840 30.809 51.381 7.299 -99.200 -91.000 TYR 81 0.840 24.412 60.537 -2.441 -99.200 -91.000 TYR 83 0.840 35.649 60.302 -1.614 -99.200 -91.000 TYR 84 0.840 32.869 58.179 -5.497 -99.200 -91.000 HIS 88 0.900 36.425 62.990 -6.112 -99.200 -91.000 TYR 93 0.840 24.769 53.536 -9.287 -99.200 -91.000 HIS 105 0.900 22.364 38.277 7.215 -99.200 -91.000 TYR 106 0.840 24.895 36.066 -3.149 -99.200 -91.000 TYR 110 0.840 29.798 34.709 -2.164 -99.200 -91.000 PHE 114 1.000 28.440 39.331 -6.220 -99.200 -91.000 TRP 115 1.040 28.314 47.471 -9.772 -99.200 -91.000 TRP6 115 1.020 26.441 48.665 -8.952 -99.200 -91.000 TYR 122 0.840 27.965 44.730 0.975 -99.200 -91.000 PHE 130 1.000 37.159 37.942 3.321 -99.200 -91.000 HIS 142 0.900 37.677 47.016 -4.563 -99.200 -91.000 HIS 146 0.900 35.050 47.069 -9.127 -99.200 -91.000 TYR 151 0.840 25.806 53.705 -14.561 -99.200 -91.000 TYR 157 0.840 36.854 42.516 -12.726 -99.200 -91.000 PHE 172 1.000 38.763 57.609 -6.597 -99.200 -91.000 PHE 178 1.000 44.070 57.674 4.862 -99.200 -91.000 TYR 179 0.840 34.057 62.100 3.393 -99.200 -91.000 TRP 186 1.040 48.041 54.930 2.657 -99.200 -91.000 TRP6 186 1.020 47.295 55.906 0.639 -99.200 -91.000 TYR 193 0.840 42.267 38.112 4.919 -99.200 -91.000 TYR 211 0.840 49.129 41.013 2.923 -99.200 -91.000 HIS 216 0.900 59.634 47.476 -11.856 -99.200 -91.000 TYR 217 0.840 54.110 46.598 -17.413 -99.200 -91.000 TYR 221 0.840 49.027 35.368 -13.473 -99.200 -91.000 HIS 231 0.900 40.269 40.356 -7.961 -99.200 -91.000 TYR 242 0.840 52.464 54.311 0.398 -99.200 -91.000 HIS 250 0.900 58.557 50.281 -5.352 -99.200 -91.000 TYR 251 0.840 61.633 47.276 -7.317 -99.200 -91.000 PHE 267 1.000 45.346 57.494 -10.030 -99.200 -91.000 TYR 268 0.840 35.351 62.073 -10.157 -99.200 -91.000 TYR 274 0.840 41.969 63.612 -19.970 -99.200 -91.000 PHE 281 1.000 48.890 47.922 -15.312 -99.200 -91.000 TYR 296 0.840 46.886 69.843 -9.041 -99.200 -91.000 PHE 310 1.000 51.227 55.974 -13.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjvA1 ILE 1 HA -0.07 -0.08 0.17 -0.75 4.18 3.44 1fjvA1 ILE 1 HB -0.29 -0.05 -0.09 -0.04 1.89 1.42 1fjvA1 ILE 1 HG12 -0.26 0.03 -0.02 -0.04 1.49 1.20 1fjvA1 ILE 1 HG13 -0.19 -0.01 0.00 -0.04 1.21 0.97 1fjvA1 ILE 1 HG23 -0.20 0.01 -0.39 -0.04 0.93 0.32 1fjvA1 ILE 1 HD13 -0.97 -0.01 -0.06 -0.04 0.88 -0.20 1fjvA1 THR 2 H -0.04 0.09 0.06 -0.55 8.28 7.85 1fjvA1 THR 2 HA 0.01 0.19 0.79 -0.75 4.39 4.63 1fjvA1 THR 2 HB -0.01 -0.04 0.13 -0.04 4.32 4.35 1fjvA1 THR 2 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 1fjvA1 GLY 3 H 0.02 0.27 0.15 -0.55 8.43 8.32 1fjvA1 GLY 3 HA2 0.00 0.04 0.38 -0.51 4.01 3.93 1fjvA1 GLY 3 HA3 0.01 0.12 0.27 -0.51 4.01 3.90 1fjvA1 THR 4 H 0.09 0.57 0.32 -0.55 8.28 8.72 1fjvA1 THR 4 HA 0.07 0.14 0.93 -0.75 4.39 4.77 1fjvA1 THR 4 HB 0.20 -0.04 0.17 -0.04 4.32 4.61 1fjvA1 THR 4 HG23 0.09 0.04 -0.10 -0.04 1.22 1.20 1fjvA1 SER 5 H 0.06 0.15 0.20 -0.55 8.46 8.32 1fjvA1 SER 5 HA 0.08 0.17 0.54 -0.75 4.49 4.52 1fjvA1 SER 5 HB2 0.03 -0.02 0.14 -0.04 3.95 4.07 1fjvA1 SER 5 HB3 0.03 0.01 0.06 -0.04 3.93 4.00 1fjvA1 THR 6 H 0.10 0.70 0.44 -0.55 8.28 8.98 1fjvA1 THR 6 HA 0.07 0.13 0.68 -0.75 4.39 4.52 1fjvA1 THR 6 HB 0.14 0.08 -0.29 -0.04 4.32 4.21 1fjvA1 THR 6 HG23 0.30 -0.01 -0.26 -0.04 1.22 1.21 1fjvA1 VAL 7 H 0.05 0.25 0.17 -0.55 8.24 8.16 1fjvA1 VAL 7 HA 0.05 0.21 1.14 -0.75 4.13 4.76 1fjvA1 VAL 7 HB 0.02 -0.03 0.13 -0.04 2.12 2.21 1fjvA1 VAL 7 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1fjvA1 VAL 7 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.76 1fjvA1 GLY 8 H 0.03 0.66 0.32 -0.55 8.43 8.90 1fjvA1 GLY 8 HA2 -0.00 0.24 0.95 -0.51 4.01 4.69 1fjvA1 GLY 8 HA3 0.11 0.00 0.38 -0.51 4.01 4.00 1fjvA1 VAL 9 H 0.05 0.50 0.37 -0.55 8.24 8.61 1fjvA1 VAL 9 HA -0.06 0.26 0.98 -0.75 4.13 4.55 1fjvA1 VAL 9 HB 0.02 0.05 -0.13 -0.04 2.12 2.03 1fjvA1 VAL 9 HG13 0.11 -0.01 0.03 -0.04 0.97 1.06 1fjvA1 VAL 9 HG23 0.07 0.00 -0.05 -0.04 0.95 0.93 1fjvA1 GLY 10 H -0.23 0.68 0.33 -0.55 8.43 8.67 1fjvA1 GLY 10 HA2 -1.29 -0.06 0.23 -0.51 4.01 2.38 1fjvA1 GLY 10 HA3 -0.33 0.06 0.44 -0.51 4.01 3.66 1fjvA1 ARG 11 H -0.25 0.59 0.26 -0.55 8.46 8.51 1fjvA1 ARG 11 HA -0.06 0.33 0.88 -0.75 4.34 4.73 1fjvA1 ARG 11 HB2 0.26 -0.11 -0.13 -0.04 1.90 1.89 1fjvA1 ARG 11 HB3 0.08 0.01 0.00 -0.04 1.80 1.85 1fjvA1 ARG 11 HG2 0.05 -0.07 -0.26 -0.04 1.67 1.35 1fjvA1 ARG 11 HG3 0.12 0.04 -0.37 -0.04 1.67 1.42 1fjvA1 ARG 11 HD2 0.14 0.00 -0.06 -0.04 3.22 3.26 1fjvA1 ARG 11 HD3 0.08 0.00 -0.03 -0.04 3.22 3.22 1fjvA1 GLY 12 H -0.11 0.65 0.17 -0.55 8.43 8.60 1fjvA1 GLY 12 HA2 -0.15 0.15 0.50 -0.51 4.01 4.00 1fjvA1 GLY 12 HA3 -0.14 0.01 0.30 -0.51 4.01 3.67 1fjvA1 VAL 13 H -0.06 0.15 0.08 -0.55 8.24 7.86 1fjvA1 VAL 13 HA 0.00 0.09 0.30 -0.75 4.13 3.77 1fjvA1 VAL 13 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 1fjvA1 VAL 13 HG13 0.04 0.05 -0.10 -0.04 0.97 0.92 1fjvA1 VAL 13 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.75 1fjvA1 LEU 14 H 0.01 -0.00 -0.19 -0.55 8.37 7.64 1fjvA1 LEU 14 HA 0.02 0.22 0.74 -0.75 4.35 4.58 1fjvA1 LEU 14 HB2 0.02 -0.09 0.05 -0.04 1.64 1.58 1fjvA1 LEU 14 HB3 0.02 0.06 0.15 -0.04 1.64 1.83 1fjvA1 LEU 14 HG 0.04 -0.10 0.01 -0.04 1.64 1.55 1fjvA1 LEU 14 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 1fjvA1 LEU 14 HD23 0.03 0.07 -0.05 -0.04 0.89 0.90 1fjvA1 GLY 15 H 0.00 0.46 -0.44 -0.55 8.43 7.90 1fjvA1 GLY 15 HA2 0.03 0.05 0.21 -0.51 4.01 3.79 1fjvA1 GLY 15 HA3 0.02 0.16 0.53 -0.51 4.01 4.20 1fjvA1 ASP 16 H -0.02 -0.08 -0.25 -0.55 8.40 7.51 1fjvA1 ASP 16 HA -0.01 0.15 0.56 -0.75 4.63 4.58 1fjvA1 ASP 16 HB2 -0.05 0.12 0.01 -0.04 2.71 2.75 1fjvA1 ASP 16 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.69 1fjvA1 GLN 17 H -0.01 0.15 0.20 -0.55 8.47 8.26 1fjvA1 GLN 17 HA -0.01 0.27 0.83 -0.75 4.36 4.70 1fjvA1 GLN 17 HB2 0.10 0.01 0.07 -0.04 2.15 2.28 1fjvA1 GLN 17 HB3 0.02 -0.03 0.11 -0.04 2.02 2.09 1fjvA1 GLN 17 HG2 0.04 -0.03 -0.18 -0.04 2.40 2.20 1fjvA1 GLN 17 HG3 0.15 0.12 0.06 -0.04 2.39 2.68 1fjvA1 GLN 17 HE21 0.08 -0.00 -0.05 -0.04 6.97 6.96 1fjvA1 GLN 17 HE22 0.07 -0.00 -0.09 -0.04 7.69 7.63 1fjvA1 LYS 18 H -0.14 0.61 0.36 -0.55 8.42 8.70 1fjvA1 LYS 18 HA -0.15 0.12 0.67 -0.75 4.32 4.21 1fjvA1 LYS 18 HB2 -0.63 0.05 0.05 -0.04 1.87 1.30 1fjvA1 LYS 18 HB3 -0.43 0.07 -0.30 -0.04 1.79 1.09 1fjvA1 LYS 18 HG2 -0.35 -0.07 -0.24 -0.04 1.46 0.76 1fjvA1 LYS 18 HG3 -0.68 0.08 -0.27 -0.04 1.46 0.55 1fjvA1 LYS 18 HD2 -0.36 -0.05 -0.24 -0.04 1.69 0.99 1fjvA1 LYS 18 HD3 -0.57 -0.03 -0.26 -0.04 1.68 0.78 1fjvA1 LYS 18 HE2 -1.12 0.03 -0.11 -0.04 2.99 1.75 1fjvA1 LYS 18 HE3 -0.48 0.09 -0.20 -0.04 2.99 2.35 1fjvA1 ASN 19 H -0.05 0.16 0.17 -0.55 8.53 8.26 1fjvA1 ASN 19 HA -0.03 0.24 0.85 -0.75 4.76 5.07 1fjvA1 ASN 19 HB2 0.04 -0.04 0.12 -0.04 2.88 2.97 1fjvA1 ASN 19 HB3 0.03 0.04 0.02 -0.04 2.79 2.84 1fjvA1 ASN 19 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 1fjvA1 ASN 19 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1fjvA1 ILE 20 H -0.02 0.57 0.19 -0.55 8.25 8.45 1fjvA1 ILE 20 HA 0.09 0.20 0.84 -0.75 4.18 4.55 1fjvA1 ILE 20 HB 0.04 0.07 -0.15 -0.04 1.89 1.81 1fjvA1 ILE 20 HG12 -0.15 0.02 -0.32 -0.04 1.49 1.00 1fjvA1 ILE 20 HG13 -0.15 -0.08 -0.22 -0.04 1.21 0.71 1fjvA1 ILE 20 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.61 1fjvA1 ILE 20 HD13 -0.77 -0.01 -0.27 -0.04 0.88 -0.21 1fjvA1 ASN 21 H 0.03 0.14 0.10 -0.55 8.53 8.25 1fjvA1 ASN 21 HA 0.04 0.20 0.76 -0.75 4.76 5.01 1fjvA1 ASN 21 HB2 -0.02 -0.06 0.16 -0.04 2.88 2.92 1fjvA1 ASN 21 HB3 0.00 0.01 0.11 -0.04 2.79 2.87 1fjvA1 ASN 21 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.95 1fjvA1 ASN 21 HD22 0.01 0.15 0.03 -0.04 7.74 7.90 1fjvA1 THR 22 H 0.08 0.68 0.43 -0.55 8.28 8.92 1fjvA1 THR 22 HA 0.07 0.15 1.03 -0.75 4.39 4.89 1fjvA1 THR 22 HB 0.25 0.01 0.07 -0.04 4.32 4.61 1fjvA1 THR 22 HG23 0.02 -0.03 -0.40 -0.04 1.22 0.78 1fjvA1 THR 23 H 0.22 0.42 0.39 -0.55 8.28 8.76 1fjvA1 THR 23 HA 0.15 0.23 0.89 -0.75 4.39 4.91 1fjvA1 THR 23 HB 0.15 -0.06 -0.02 -0.04 4.32 4.36 1fjvA1 THR 23 HG23 0.08 0.02 -0.44 -0.04 1.22 0.83 1fjvA1 TYR 24 H 0.21 0.76 0.27 -0.55 8.29 8.98 1fjvA1 TYR 24 HA -0.12 0.26 0.90 -0.75 4.56 4.85 1fjvA1 TYR 24 HB2 -0.08 -0.03 -0.12 -0.04 3.06 2.80 1fjvA1 TYR 24 HB3 -0.02 0.01 0.12 -0.04 2.98 3.06 1fjvA1 TYR 24 HD2 -0.84 -0.01 -0.24 -0.04 7.15 6.02 1fjvA1 TYR 24 HE2 -0.26 0.10 -0.12 -0.04 6.85 6.52 1fjvA1 SER 25 H -0.34 0.79 -0.07 -0.55 8.46 8.29 1fjvA1 SER 25 HA -0.46 0.06 0.62 -0.75 4.49 3.96 1fjvA1 SER 25 HB2 -0.05 0.10 -0.09 -0.04 3.95 3.87 1fjvA1 SER 25 HB3 0.04 -0.05 0.05 -0.04 3.93 3.93 1fjvA1 THR 26 H -1.06 0.15 0.00 -0.55 8.28 6.82 1fjvA1 THR 26 HA -0.27 0.01 0.38 -0.75 4.39 3.76 1fjvA1 THR 26 HB -0.00 0.15 0.24 -0.04 4.32 4.66 1fjvA1 THR 26 HG23 -0.21 -0.01 -0.06 -0.04 1.22 0.89 1fjvA1 TYR 27 H 0.04 0.48 0.14 -0.55 8.29 8.39 1fjvA1 TYR 27 HA -0.10 0.19 0.80 -0.75 4.56 4.70 1fjvA1 TYR 27 HB2 -0.59 0.05 -0.01 -0.04 3.06 2.46 1fjvA1 TYR 27 HB3 -0.47 -0.05 -0.03 -0.04 2.98 2.40 1fjvA1 TYR 27 HD2 -0.05 -0.01 -0.24 -0.04 7.15 6.80 1fjvA1 TYR 27 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 1fjvA1 TYR 28 H 0.27 0.69 0.30 -0.55 8.29 9.00 1fjvA1 TYR 28 HA 0.22 0.28 0.84 -0.75 4.56 5.14 1fjvA1 TYR 28 HB2 0.12 -0.12 0.11 -0.04 3.06 3.13 1fjvA1 TYR 28 HB3 0.22 0.01 -0.08 -0.04 2.98 3.08 1fjvA1 TYR 28 HD2 0.13 0.01 -0.26 -0.04 7.15 6.99 1fjvA1 TYR 28 HE2 -0.06 0.07 -0.12 -0.04 6.85 6.70 1fjvA1 TYR 29 H 0.35 0.68 0.35 -0.55 8.29 9.11 1fjvA1 TYR 29 HA 0.22 0.33 1.06 -0.75 4.56 5.42 1fjvA1 TYR 29 HB2 0.07 -0.00 0.01 -0.04 3.06 3.10 1fjvA1 TYR 29 HB3 0.06 0.03 -0.15 -0.04 2.98 2.87 1fjvA1 TYR 29 HD2 0.04 0.10 -0.27 -0.04 7.15 6.98 1fjvA1 TYR 29 HE2 -0.02 0.11 -0.06 -0.04 6.85 6.83 1fjvA1 LEU 30 H 0.21 0.51 0.23 -0.55 8.37 8.78 1fjvA1 LEU 30 HA -0.38 0.12 0.59 -0.75 4.35 3.93 1fjvA1 LEU 30 HB2 -0.16 0.04 0.34 -0.04 1.64 1.81 1fjvA1 LEU 30 HB3 -1.00 -0.01 0.11 -0.04 1.64 0.70 1fjvA1 LEU 30 HG -0.17 0.02 -0.09 -0.04 1.64 1.36 1fjvA1 LEU 30 HD13 -0.88 -0.00 -0.12 -0.04 0.93 -0.11 1fjvA1 LEU 30 HD23 -1.01 0.01 -0.20 -0.04 0.89 -0.35 1fjvA1 GLN 31 H -0.00 0.45 0.21 -0.55 8.47 8.57 1fjvA1 GLN 31 HA -0.21 0.30 0.91 -0.75 4.36 4.61 1fjvA1 GLN 31 HB2 -0.03 0.01 -0.19 -0.04 2.15 1.90 1fjvA1 GLN 31 HB3 0.02 -0.07 -0.08 -0.04 2.02 1.85 1fjvA1 GLN 31 HG2 -0.21 -0.10 -0.44 -0.04 2.40 1.61 1fjvA1 GLN 31 HG3 -0.84 0.03 -0.14 -0.04 2.39 1.39 1fjvA1 GLN 31 HE21 0.07 0.63 0.06 -0.04 6.97 7.68 1fjvA1 GLN 31 HE22 -0.02 -0.16 -0.13 -0.04 7.69 7.34 1fjvA1 ASP 32 H -0.19 0.65 0.27 -0.55 8.40 8.58 1fjvA1 ASP 32 HA -0.03 0.11 0.60 -0.75 4.63 4.56 1fjvA1 ASP 32 HB2 -0.15 0.10 0.07 -0.04 2.71 2.69 1fjvA1 ASP 32 HB3 -0.24 -0.04 0.30 -0.04 2.70 2.68 1fjvA1 ASN 33 H -0.06 0.24 0.06 -0.55 8.53 8.23 1fjvA1 ASN 33 HA -0.12 0.21 0.57 -0.75 4.76 4.67 1fjvA1 ASN 33 HB2 -0.02 -0.03 0.01 -0.04 2.88 2.80 1fjvA1 ASN 33 HB3 -0.03 0.06 0.10 -0.04 2.79 2.88 1fjvA1 ASN 33 HD21 0.01 0.04 -0.16 -0.04 7.03 6.87 1fjvA1 ASN 33 HD22 0.01 -0.07 -0.04 -0.04 7.74 7.60 1fjvA1 THR 34 H -0.10 -0.00 -0.32 -0.55 8.28 7.30 1fjvA1 THR 34 HA -0.05 0.20 0.46 -0.75 4.39 4.25 1fjvA1 THR 34 HB -0.04 0.04 0.08 -0.04 4.32 4.35 1fjvA1 THR 34 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.11 1fjvA1 ARG 35 H -0.20 0.17 -0.39 -0.55 8.46 7.49 1fjvA1 ARG 35 HA -0.29 0.20 0.93 -0.75 4.34 4.43 1fjvA1 ARG 35 HB2 -0.51 -0.04 0.03 -0.04 1.90 1.34 1fjvA1 ARG 35 HB3 -1.63 0.00 -0.08 -0.04 1.80 0.05 1fjvA1 ARG 35 HG2 -0.24 0.09 -0.11 -0.04 1.67 1.36 1fjvA1 ARG 35 HG3 -0.22 -0.12 -0.40 -0.04 1.67 0.89 1fjvA1 ARG 35 HD2 -0.25 -0.05 -0.02 -0.04 3.22 2.85 1fjvA1 ARG 35 HD3 -0.29 0.01 0.01 -0.04 3.22 2.90 1fjvA1 GLY 36 H -0.06 0.16 0.01 -0.55 8.43 8.00 1fjvA1 GLY 36 HA2 0.04 0.05 0.28 -0.51 4.01 3.88 1fjvA1 GLY 36 HA3 0.01 -0.00 0.26 -0.51 4.01 3.76 1fjvA1 ASP 37 H 0.02 0.43 0.16 -0.55 8.40 8.45 1fjvA1 ASP 37 HA 0.04 0.08 0.48 -0.75 4.63 4.48 1fjvA1 ASP 37 HB2 0.06 0.00 0.14 -0.04 2.71 2.87 1fjvA1 ASP 37 HB3 0.09 -0.06 0.20 -0.04 2.70 2.89 1fjvA1 GLY 38 H -0.06 0.31 -0.27 -0.55 8.43 7.87 1fjvA1 GLY 38 HA2 -0.19 0.19 0.35 -0.51 4.01 3.85 1fjvA1 GLY 38 HA3 -0.17 0.14 0.68 -0.51 4.01 4.15 1fjvA1 ILE 39 H -0.33 0.36 0.31 -0.55 8.25 8.04 1fjvA1 ILE 39 HA 0.09 0.25 0.97 -0.75 4.18 4.73 1fjvA1 ILE 39 HB -0.28 -0.09 0.20 -0.04 1.89 1.68 1fjvA1 ILE 39 HG12 -0.05 0.03 -0.03 -0.04 1.49 1.41 1fjvA1 ILE 39 HG13 -0.22 0.02 -0.25 -0.04 1.21 0.72 1fjvA1 ILE 39 HG23 -0.11 -0.00 -0.07 -0.04 0.93 0.71 1fjvA1 ILE 39 HD13 -0.20 -0.03 -0.15 -0.04 0.88 0.46 1fjvA1 PHE 40 H 0.38 0.69 0.37 -0.55 8.34 9.22 1fjvA1 PHE 40 HA 0.08 0.30 1.07 -0.75 4.62 5.31 1fjvA1 PHE 40 HB2 0.25 -0.06 0.10 -0.04 3.15 3.40 1fjvA1 PHE 40 HB3 -0.10 -0.00 -0.04 -0.04 3.06 2.87 1fjvA1 PHE 40 HD2 0.04 0.03 -0.18 -0.04 7.28 7.13 1fjvA1 PHE 40 HE2 0.02 0.16 -0.10 -0.04 7.38 7.42 1fjvA1 PHE 40 HZ 0.02 0.09 -0.03 -0.04 7.32 7.36 1fjvA1 THR 41 H 0.02 0.62 0.37 -0.55 8.28 8.74 1fjvA1 THR 41 HA 0.24 0.24 1.07 -0.75 4.39 5.19 1fjvA1 THR 41 HB -0.15 -0.04 0.16 -0.04 4.32 4.25 1fjvA1 THR 41 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1fjvA1 TYR 42 H 0.39 0.70 0.48 -0.55 8.29 9.31 1fjvA1 TYR 42 HA 0.27 0.14 0.91 -0.75 4.56 5.12 1fjvA1 TYR 42 HB2 0.13 -0.01 -0.07 -0.04 3.06 3.06 1fjvA1 TYR 42 HB3 0.12 0.06 -0.43 -0.04 2.98 2.69 1fjvA1 TYR 42 HD2 0.11 0.05 -0.52 -0.04 7.15 6.75 1fjvA1 TYR 42 HE2 0.07 0.01 -0.15 -0.04 6.85 6.75 1fjvA1 ASP 43 H 0.26 0.74 0.26 -0.55 8.40 9.11 1fjvA1 ASP 43 HA 0.41 0.06 0.85 -0.75 4.63 5.19 1fjvA1 ASP 43 HB2 -0.35 -0.00 0.10 -0.04 2.71 2.41 1fjvA1 ASP 43 HB3 -0.08 0.03 0.25 -0.04 2.70 2.87 1fjvA1 ALA 44 H 0.22 0.65 0.29 -0.55 8.40 9.01 1fjvA1 ALA 44 HA 0.11 0.14 0.73 -0.75 4.34 4.57 1fjvA1 ALA 44 HB3 0.18 0.04 -0.10 -0.04 1.41 1.49 1fjvA1 LYS 45 H 0.08 0.01 -0.05 -0.55 8.42 7.92 1fjvA1 LYS 45 HA -0.16 -0.03 0.33 -0.75 4.32 3.70 1fjvA1 LYS 45 HB2 -0.00 0.11 0.02 -0.04 1.87 1.96 1fjvA1 LYS 45 HB3 -0.06 -0.01 0.18 -0.04 1.79 1.87 1fjvA1 LYS 45 HG2 -0.07 -0.03 -0.01 -0.04 1.46 1.31 1fjvA1 LYS 45 HG3 -0.00 0.04 -0.37 -0.04 1.46 1.09 1fjvA1 LYS 45 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1fjvA1 LYS 45 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.58 1fjvA1 LYS 45 HE2 -0.11 -0.03 0.01 -0.04 2.99 2.82 1fjvA1 LYS 45 HE3 -0.05 0.04 0.03 -0.04 2.99 2.97 1fjvA1 TYR 46 H 0.02 0.48 0.04 -0.55 8.29 8.28 1fjvA1 TYR 46 HA 0.07 0.30 0.26 -0.75 4.56 4.43 1fjvA1 TYR 46 HB2 0.03 0.15 0.22 -0.04 3.06 3.42 1fjvA1 TYR 46 HB3 0.03 -0.08 0.10 -0.04 2.98 2.99 1fjvA1 TYR 46 HD2 0.08 0.12 -0.00 -0.04 7.15 7.31 1fjvA1 TYR 46 HE2 0.06 -0.03 0.02 -0.04 6.85 6.85 1fjvA1 ARG 47 H 0.05 0.56 -0.25 -0.55 8.46 8.27 1fjvA1 ARG 47 HA -0.03 0.12 0.77 -0.75 4.34 4.44 1fjvA1 ARG 47 HB2 0.02 0.21 0.12 -0.04 1.90 2.21 1fjvA1 ARG 47 HB3 -0.00 -0.19 0.18 -0.04 1.80 1.75 1fjvA1 ARG 47 HG2 0.03 0.02 -0.14 -0.04 1.67 1.54 1fjvA1 ARG 47 HG3 0.05 0.22 -0.11 -0.04 1.67 1.78 1fjvA1 ARG 47 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 1fjvA1 ARG 47 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1fjvA1 THR 48 H -0.07 0.14 0.15 -0.55 8.28 7.95 1fjvA1 THR 48 HA -0.28 0.19 0.84 -0.75 4.39 4.38 1fjvA1 THR 48 HB -0.01 0.02 0.10 -0.04 4.32 4.39 1fjvA1 THR 48 HG23 -0.48 -0.00 -0.12 -0.04 1.22 0.58 1fjvA1 THR 49 H 0.01 0.01 -0.04 -0.55 8.28 7.71 1fjvA1 THR 49 HA 0.03 0.12 0.59 -0.75 4.39 4.37 1fjvA1 THR 49 HB 0.00 0.07 -0.00 -0.04 4.32 4.35 1fjvA1 THR 49 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.16 1fjvA1 LEU 50 H -0.00 0.21 0.15 -0.55 8.37 8.18 1fjvA1 LEU 50 HA -0.01 0.18 0.66 -0.75 4.35 4.42 1fjvA1 LEU 50 HB2 -0.06 0.00 -0.02 -0.04 1.64 1.53 1fjvA1 LEU 50 HB3 -0.12 0.01 -0.10 -0.04 1.64 1.40 1fjvA1 LEU 50 HG 0.11 0.12 -0.45 -0.04 1.64 1.38 1fjvA1 LEU 50 HD13 -0.14 -0.01 -0.11 -0.04 0.93 0.63 1fjvA1 LEU 50 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.67 1fjvA1 PRO 51 HA -0.14 0.02 0.23 -0.51 4.44 4.04 1fjvA1 PRO 51 HB2 -1.02 -0.01 -0.20 -0.04 2.28 1.00 1fjvA1 PRO 51 HB3 -0.51 0.01 -0.08 -0.04 2.02 1.40 1fjvA1 PRO 51 HG2 -0.37 0.21 -0.08 -0.04 2.03 1.75 1fjvA1 PRO 51 HG3 -0.54 0.03 -0.03 -0.04 2.03 1.45 1fjvA1 PRO 51 HD2 -0.12 0.11 0.23 -0.04 3.68 3.86 1fjvA1 PRO 51 HD3 -0.18 0.10 0.18 -0.04 3.65 3.71 1fjvA1 GLY 52 H -0.03 0.13 -0.19 -0.55 8.43 7.80 1fjvA1 GLY 52 HA2 0.05 0.01 0.24 -0.51 4.01 3.80 1fjvA1 GLY 52 HA3 0.11 0.26 0.76 -0.51 4.01 4.63 1fjvA1 SER 53 H 0.13 0.47 0.22 -0.55 8.46 8.73 1fjvA1 SER 53 HA 0.15 0.15 0.77 -0.75 4.49 4.82 1fjvA1 SER 53 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 1fjvA1 SER 53 HB3 -0.00 0.10 -0.05 -0.04 3.93 3.93 1fjvA1 LEU 54 H 0.13 0.14 0.11 -0.55 8.37 8.19 1fjvA1 LEU 54 HA -0.43 0.09 0.33 -0.75 4.35 3.58 1fjvA1 LEU 54 HB2 -0.10 0.03 0.06 -0.04 1.64 1.59 1fjvA1 LEU 54 HB3 0.01 -0.03 0.07 -0.04 1.64 1.66 1fjvA1 LEU 54 HG 0.13 0.02 -0.14 -0.04 1.64 1.61 1fjvA1 LEU 54 HD13 -0.24 0.05 -0.03 -0.04 0.93 0.67 1fjvA1 LEU 54 HD23 -0.15 0.01 -0.10 -0.04 0.89 0.61 1fjvA1 TRP 55 H 0.17 0.62 0.47 -0.55 7.97 8.69 1fjvA1 TRP 55 HA 0.05 0.00 0.35 -0.75 4.62 4.27 1fjvA1 TRP 55 HB2 -0.02 0.05 0.01 -0.04 3.23 3.23 1fjvA1 TRP 55 HB3 -0.04 -0.13 0.22 -0.04 3.23 3.24 1fjvA1 TRP 55 HD1 0.23 -0.02 -0.47 -0.04 7.22 6.92 1fjvA1 TRP 55 HE1 0.28 -0.05 -0.12 -0.04 10.20 10.27 1fjvA1 TRP 55 HE3 0.05 0.03 -0.33 -0.04 7.59 7.29 1fjvA1 TRP 55 HZ2 0.26 -0.08 -0.14 -0.04 7.44 7.44 1fjvA1 TRP 55 HZ3 0.03 -0.06 -0.02 -0.04 7.13 7.04 1fjvA1 TRP 55 HH2 -0.14 0.16 -0.01 -0.04 7.19 7.15 1fjvA1 ALA 56 H -0.35 0.16 0.27 -0.55 8.40 7.93 1fjvA1 ALA 56 HA -0.24 0.26 0.90 -0.75 4.34 4.51 1fjvA1 ALA 56 HB3 -0.49 0.01 -0.03 -0.04 1.41 0.86 1fjvA1 ASP 57 H 0.03 0.63 0.35 -0.55 8.40 8.86 1fjvA1 ASP 57 HA 0.06 0.13 0.96 -0.75 4.63 5.02 1fjvA1 ASP 57 HB2 0.39 0.05 -0.31 -0.04 2.71 2.80 1fjvA1 ASP 57 HB3 0.12 0.08 0.03 -0.04 2.70 2.88 1fjvA1 ALA 58 H 0.09 0.15 0.21 -0.55 8.40 8.31 1fjvA1 ALA 58 HA 0.17 0.17 0.52 -0.75 4.34 4.44 1fjvA1 ALA 58 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 1fjvA1 ASP 59 H -0.05 -0.02 0.00 -0.55 8.40 7.78 1fjvA1 ASP 59 HA 0.04 0.33 0.95 -0.75 4.63 5.19 1fjvA1 ASP 59 HB2 -0.05 0.07 0.15 -0.04 2.71 2.83 1fjvA1 ASP 59 HB3 -0.01 0.04 -0.10 -0.04 2.70 2.59 1fjvA1 ASN 60 H -0.27 0.05 -0.11 -0.55 8.53 7.66 1fjvA1 ASN 60 HA -0.30 0.00 0.17 -0.75 4.76 3.88 1fjvA1 ASN 60 HB2 -1.75 -0.01 -0.44 -0.04 2.88 0.64 1fjvA1 ASN 60 HB3 -0.47 0.14 0.15 -0.04 2.79 2.58 1fjvA1 ASN 60 HD21 -0.01 -0.07 -0.41 -0.04 7.03 6.50 1fjvA1 ASN 60 HD22 -0.28 0.06 -0.06 -0.04 7.74 7.42 1fjvA1 GLN 61 H -0.43 0.02 -0.23 -0.55 8.47 7.28 1fjvA1 GLN 61 HA -0.08 0.28 0.95 -0.75 4.36 4.75 1fjvA1 GLN 61 HB2 -0.03 -0.10 0.05 -0.04 2.15 2.03 1fjvA1 GLN 61 HB3 0.27 -0.03 0.00 -0.04 2.02 2.22 1fjvA1 GLN 61 HG2 0.06 0.07 -0.06 -0.04 2.40 2.43 1fjvA1 GLN 61 HG3 -0.05 0.17 -0.19 -0.04 2.39 2.27 1fjvA1 GLN 61 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1fjvA1 GLN 61 HE22 -0.02 0.08 -0.02 -0.04 7.69 7.70 1fjvA1 PHE 62 H -0.31 0.80 0.39 -0.55 8.34 8.67 1fjvA1 PHE 62 HA -0.04 0.06 0.87 -0.75 4.62 4.75 1fjvA1 PHE 62 HB2 -0.31 0.02 0.10 -0.04 3.15 2.91 1fjvA1 PHE 62 HB3 -0.20 -0.01 0.07 -0.04 3.06 2.88 1fjvA1 PHE 62 HD2 -0.11 0.08 -0.25 -0.04 7.28 6.96 1fjvA1 PHE 62 HE2 0.06 0.04 -0.27 -0.04 7.38 7.18 1fjvA1 PHE 62 HZ 0.06 0.07 -0.30 -0.04 7.32 7.11 1fjvA1 PHE 63 H 0.13 0.19 -0.10 -0.55 8.34 8.00 1fjvA1 PHE 63 HA 0.05 0.21 0.79 -0.75 4.62 4.91 1fjvA1 PHE 63 HB2 0.01 0.00 -0.00 -0.04 3.15 3.12 1fjvA1 PHE 63 HB3 0.02 0.06 0.08 -0.04 3.06 3.18 1fjvA1 PHE 63 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.13 1fjvA1 PHE 63 HE2 -0.01 0.06 -0.16 -0.04 7.38 7.22 1fjvA1 PHE 63 HZ -0.01 0.04 -0.15 -0.04 7.32 7.16 1fjvA1 ALA 64 H 0.16 0.02 -0.05 -0.55 8.40 7.99 1fjvA1 ALA 64 HA 0.15 0.17 0.52 -0.75 4.34 4.42 1fjvA1 ALA 64 HB3 0.19 -0.00 0.08 -0.04 1.41 1.63 1fjvA1 SER 65 H 0.14 0.18 0.19 -0.55 8.46 8.42 1fjvA1 SER 65 HA 0.12 0.17 0.28 -0.75 4.49 4.31 1fjvA1 SER 65 HB2 0.12 0.06 0.14 -0.04 3.95 4.23 1fjvA1 SER 65 HB3 0.11 0.07 0.15 -0.04 3.93 4.22 1fjvA1 TYR 66 H 0.32 0.05 -0.15 -0.55 8.29 7.95 1fjvA1 TYR 66 HA 0.28 0.10 0.22 -0.75 4.56 4.39 1fjvA1 TYR 66 HB2 0.12 0.01 0.09 -0.04 3.06 3.24 1fjvA1 TYR 66 HB3 0.21 -0.02 -0.00 -0.04 2.98 3.13 1fjvA1 TYR 66 HD2 0.12 0.01 -0.05 -0.04 7.15 7.18 1fjvA1 TYR 66 HE2 -0.63 0.02 0.01 -0.04 6.85 6.22 1fjvA1 ASP 67 H 0.29 0.24 -0.54 -0.55 8.40 7.84 1fjvA1 ASP 67 HA 0.26 0.05 0.42 -0.75 4.63 4.60 1fjvA1 ASP 67 HB2 0.13 0.31 -0.14 -0.04 2.71 2.97 1fjvA1 ASP 67 HB3 0.13 -0.04 -0.04 -0.04 2.70 2.71 1fjvA1 ALA 68 H 0.06 0.44 -0.21 -0.55 8.40 8.15 1fjvA1 ALA 68 HA -0.11 0.21 0.30 -0.75 4.34 3.98 1fjvA1 ALA 68 HB3 -0.00 -0.00 -0.13 -0.04 1.41 1.24 1fjvA1 PRO 69 HA -0.19 -0.01 0.37 -0.51 4.44 4.10 1fjvA1 PRO 69 HB2 -0.41 0.01 -0.04 -0.04 2.28 1.80 1fjvA1 PRO 69 HB3 -0.19 -0.06 0.08 -0.04 2.02 1.80 1fjvA1 PRO 69 HG2 -0.32 0.07 0.07 -0.04 2.03 1.80 1fjvA1 PRO 69 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 1fjvA1 PRO 69 HD2 -0.09 0.28 -0.30 -0.04 3.68 3.53 1fjvA1 PRO 69 HD3 -0.01 0.22 0.10 -0.04 3.65 3.92 1fjvA1 ALA 70 H -0.50 0.35 -0.31 -0.55 8.40 7.39 1fjvA1 ALA 70 HA -0.42 0.01 0.41 -0.75 4.34 3.59 1fjvA1 ALA 70 HB3 -1.41 0.04 0.04 -0.04 1.41 0.05 1fjvA1 VAL 71 H -0.43 0.55 -0.10 -0.55 8.24 7.71 1fjvA1 VAL 71 HA -0.43 0.02 0.26 -0.75 4.13 3.23 1fjvA1 VAL 71 HB -0.27 0.15 0.00 -0.04 2.12 1.97 1fjvA1 VAL 71 HG13 -0.30 -0.03 -0.47 -0.04 0.97 0.14 1fjvA1 VAL 71 HG23 -0.33 0.04 -0.09 -0.04 0.95 0.52 1fjvA1 ASP 72 H -0.27 0.46 -0.17 -0.55 8.40 7.87 1fjvA1 ASP 72 HA -0.45 0.06 0.54 -0.75 4.63 4.02 1fjvA1 ASP 72 HB2 -0.18 -0.00 -0.03 -0.04 2.71 2.46 1fjvA1 ASP 72 HB3 -0.09 0.31 -0.05 -0.04 2.70 2.83 1fjvA1 ALA 73 H -0.26 0.55 -0.18 -0.55 8.40 7.96 1fjvA1 ALA 73 HA -0.20 0.00 0.25 -0.75 4.34 3.64 1fjvA1 ALA 73 HB3 -0.20 -0.00 -0.02 -0.04 1.41 1.15 1fjvA1 HIS 74 H -0.08 0.56 -0.30 -0.55 8.41 8.05 1fjvA1 HIS 74 HA -0.06 0.03 0.41 -0.75 4.63 4.26 1fjvA1 HIS 74 HB2 -0.23 0.05 0.07 -0.04 3.26 3.11 1fjvA1 HIS 74 HB3 -0.24 0.09 0.10 -0.04 3.20 3.11 1fjvA1 HIS 74 HD2 -0.18 -0.08 -0.12 -0.04 6.97 6.55 1fjvA1 HIS 74 HE1 -0.14 0.21 -0.34 -0.04 7.75 7.43 1fjvA1 TYR 75 H -0.05 0.53 -0.16 -0.55 8.29 8.06 1fjvA1 TYR 75 HA -0.18 0.02 0.26 -0.75 4.56 3.90 1fjvA1 TYR 75 HB2 -0.25 0.06 0.05 -0.04 3.06 2.88 1fjvA1 TYR 75 HB3 -0.49 -0.00 0.13 -0.04 2.98 2.57 1fjvA1 TYR 75 HD2 -0.33 0.04 -0.09 -0.04 7.15 6.73 1fjvA1 TYR 75 HE2 0.02 0.03 -0.00 -0.04 6.85 6.86 1fjvA1 TYR 76 H -0.06 0.74 -0.06 -0.55 8.29 8.35 1fjvA1 TYR 76 HA 0.00 0.01 0.40 -0.75 4.56 4.22 1fjvA1 TYR 76 HB2 0.01 0.16 0.08 -0.04 3.06 3.28 1fjvA1 TYR 76 HB3 0.05 -0.09 0.04 -0.04 2.98 2.94 1fjvA1 TYR 76 HD2 0.07 0.10 -0.09 -0.04 7.15 7.18 1fjvA1 TYR 76 HE2 0.08 0.03 -0.07 -0.04 6.85 6.85 1fjvA1 ALA 77 H 0.05 0.48 -0.38 -0.55 8.40 8.01 1fjvA1 ALA 77 HA 0.13 -0.01 0.43 -0.75 4.34 4.13 1fjvA1 ALA 77 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 1fjvA1 GLY 78 H -0.14 0.43 -0.27 -0.55 8.43 7.91 1fjvA1 GLY 78 HA2 -0.07 0.00 0.40 -0.51 4.01 3.83 1fjvA1 GLY 78 HA3 -0.19 0.07 0.31 -0.51 4.01 3.69 1fjvA1 VAL 79 H -0.09 0.43 -0.08 -0.55 8.24 7.95 1fjvA1 VAL 79 HA 0.07 0.04 0.34 -0.75 4.13 3.82 1fjvA1 VAL 79 HB 0.14 0.04 0.11 -0.04 2.12 2.37 1fjvA1 VAL 79 HG13 0.20 -0.01 -0.13 -0.04 0.97 0.99 1fjvA1 VAL 79 HG23 -0.12 0.05 0.00 -0.04 0.95 0.84 1fjvA1 THR 80 H 0.11 0.58 -0.19 -0.55 8.28 8.24 1fjvA1 THR 80 HA 0.10 0.00 0.45 -0.75 4.39 4.19 1fjvA1 THR 80 HB 0.17 0.10 0.09 -0.04 4.32 4.63 1fjvA1 THR 80 HG23 0.25 -0.02 -0.09 -0.04 1.22 1.32 1fjvA1 TYR 81 H 0.22 0.63 -0.13 -0.55 8.29 8.47 1fjvA1 TYR 81 HA 0.10 -0.04 0.41 -0.75 4.56 4.28 1fjvA1 TYR 81 HB2 0.03 0.01 0.08 -0.04 3.06 3.14 1fjvA1 TYR 81 HB3 -0.00 0.15 0.14 -0.04 2.98 3.24 1fjvA1 TYR 81 HD2 -0.01 0.04 -0.18 -0.04 7.15 6.96 1fjvA1 TYR 81 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.69 1fjvA1 ASP 82 H 0.20 0.62 -0.16 -0.55 8.40 8.51 1fjvA1 ASP 82 HA 0.08 0.00 0.48 -0.75 4.63 4.44 1fjvA1 ASP 82 HB2 0.19 0.13 0.10 -0.04 2.71 3.09 1fjvA1 ASP 82 HB3 0.16 -0.04 -0.04 -0.04 2.70 2.74 1fjvA1 TYR 83 H 0.01 0.55 -0.14 -0.55 8.29 8.17 1fjvA1 TYR 83 HA -1.01 0.02 0.48 -0.75 4.56 3.30 1fjvA1 TYR 83 HB2 -0.65 0.01 0.09 -0.04 3.06 2.47 1fjvA1 TYR 83 HB3 -0.33 0.12 0.19 -0.04 2.98 2.92 1fjvA1 TYR 83 HD2 -1.00 0.03 -0.07 -0.04 7.15 6.07 1fjvA1 TYR 83 HE2 -0.29 0.01 -0.10 -0.04 6.85 6.42 1fjvA1 TYR 84 H 0.02 0.53 -0.08 -0.55 8.29 8.21 1fjvA1 TYR 84 HA -0.34 -0.01 0.28 -0.75 4.56 3.74 1fjvA1 TYR 84 HB2 -0.17 0.05 0.10 -0.04 3.06 3.00 1fjvA1 TYR 84 HB3 -0.19 0.04 -0.06 -0.04 2.98 2.73 1fjvA1 TYR 84 HD2 -0.09 0.07 -0.05 -0.04 7.15 7.04 1fjvA1 TYR 84 HE2 -0.22 -0.02 -0.09 -0.04 6.85 6.49 1fjvA1 LYS 85 H -0.25 0.47 -0.19 -0.55 8.42 7.90 1fjvA1 LYS 85 HA -0.21 0.07 0.58 -0.75 4.32 4.01 1fjvA1 LYS 85 HB2 -0.49 -0.04 0.13 -0.04 1.87 1.43 1fjvA1 LYS 85 HB3 -0.23 0.03 0.19 -0.04 1.79 1.74 1fjvA1 LYS 85 HG2 -0.08 0.02 -0.31 -0.04 1.46 1.05 1fjvA1 LYS 85 HG3 -0.12 -0.02 -0.09 -0.04 1.46 1.18 1fjvA1 LYS 85 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.52 1fjvA1 LYS 85 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 1fjvA1 LYS 85 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1fjvA1 LYS 85 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 1fjvA1 ASN 86 H -0.21 0.74 0.04 -0.55 8.53 8.55 1fjvA1 ASN 86 HA -0.12 0.06 0.53 -0.75 4.76 4.47 1fjvA1 ASN 86 HB2 -0.14 0.09 0.14 -0.04 2.88 2.93 1fjvA1 ASN 86 HB3 -0.04 -0.05 -0.02 -0.04 2.79 2.64 1fjvA1 ASN 86 HD21 0.07 -0.07 0.01 -0.04 7.03 7.00 1fjvA1 ASN 86 HD22 0.17 -0.01 -0.04 -0.04 7.74 7.83 1fjvA1 VAL 87 H -0.54 0.61 -0.02 -0.55 8.24 7.74 1fjvA1 VAL 87 HA -0.36 0.11 0.75 -0.75 4.13 3.88 1fjvA1 VAL 87 HB -1.37 0.08 0.05 -0.04 2.12 0.84 1fjvA1 VAL 87 HG13 -0.79 -0.03 -0.09 -0.04 0.97 0.02 1fjvA1 VAL 87 HG23 -0.44 -0.02 0.01 -0.04 0.95 0.46 1fjvA1 HIS 88 H -0.47 0.29 -0.08 -0.55 8.41 7.61 1fjvA1 HIS 88 HA -0.35 0.23 0.93 -0.75 4.63 4.69 1fjvA1 HIS 88 HB2 -0.57 0.05 0.06 -0.04 3.26 2.75 1fjvA1 HIS 88 HB3 -1.29 -0.00 0.08 -0.04 3.20 1.94 1fjvA1 HIS 88 HD2 -0.90 -0.03 -0.12 -0.04 6.97 5.87 1fjvA1 HIS 88 HE1 0.14 -0.03 -0.38 -0.04 7.75 7.43 1fjvA1 ASN 89 H -0.21 0.19 -0.25 -0.55 8.53 7.72 1fjvA1 ASN 89 HA -0.11 0.15 0.35 -0.75 4.76 4.39 1fjvA1 ASN 89 HB2 -0.06 0.14 -0.27 -0.04 2.88 2.64 1fjvA1 ASN 89 HB3 -0.05 0.00 0.19 -0.04 2.79 2.89 1fjvA1 ASN 89 HD21 -0.06 -0.02 -0.08 -0.04 7.03 6.82 1fjvA1 ASN 89 HD22 -0.05 -0.00 -0.13 -0.04 7.74 7.51 1fjvA1 ARG 90 H -0.13 0.54 -0.12 -0.55 8.46 8.19 1fjvA1 ARG 90 HA -0.05 0.21 0.90 -0.75 4.34 4.65 1fjvA1 ARG 90 HB2 0.03 0.08 -0.14 -0.04 1.90 1.83 1fjvA1 ARG 90 HB3 -0.04 -0.13 -0.08 -0.04 1.80 1.51 1fjvA1 ARG 90 HG2 -0.13 0.07 -0.31 -0.04 1.67 1.26 1fjvA1 ARG 90 HG3 -0.02 0.03 -0.05 -0.04 1.67 1.59 1fjvA1 ARG 90 HD2 0.09 -0.02 -0.09 -0.04 3.22 3.15 1fjvA1 ARG 90 HD3 -0.30 -0.12 -0.15 -0.04 3.22 2.60 1fjvA1 LEU 91 H -0.10 0.27 0.03 -0.55 8.37 8.03 1fjvA1 LEU 91 HA -0.26 0.09 0.69 -0.75 4.35 4.11 1fjvA1 LEU 91 HB2 -0.07 0.13 -0.04 -0.04 1.64 1.62 1fjvA1 LEU 91 HB3 -0.03 -0.08 -0.05 -0.04 1.64 1.44 1fjvA1 LEU 91 HG -0.07 0.09 -0.19 -0.04 1.64 1.42 1fjvA1 LEU 91 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 1fjvA1 LEU 91 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 1fjvA1 SER 92 H -0.41 0.25 0.00 -0.55 8.46 7.76 1fjvA1 SER 92 HA -0.03 0.10 0.26 -0.75 4.49 4.06 1fjvA1 SER 92 HB2 0.12 0.02 -0.19 -0.04 3.95 3.86 1fjvA1 SER 92 HB3 -0.25 -0.20 0.07 -0.04 3.93 3.51 1fjvA1 TYR 93 H -0.49 0.18 0.07 -0.55 8.29 7.50 1fjvA1 TYR 93 HA -0.33 0.15 0.17 -0.75 4.56 3.80 1fjvA1 TYR 93 HB2 -0.33 0.05 -0.27 -0.04 3.06 2.46 1fjvA1 TYR 93 HB3 -0.32 -0.00 -0.02 -0.04 2.98 2.60 1fjvA1 TYR 93 HD2 -0.34 0.04 -0.16 -0.04 7.15 6.65 1fjvA1 TYR 93 HE2 0.10 0.09 -0.09 -0.04 6.85 6.91 1fjvA1 ASP 94 H -0.79 -0.07 -0.10 -0.55 8.40 6.89 1fjvA1 ASP 94 HA -0.52 0.29 0.59 -0.75 4.63 4.24 1fjvA1 ASP 94 HB2 -0.46 0.12 0.10 -0.04 2.71 2.43 1fjvA1 ASP 94 HB3 -1.12 0.02 0.02 -0.04 2.70 1.58 1fjvA1 GLY 95 H -0.25 0.22 -0.47 -0.55 8.43 7.38 1fjvA1 GLY 95 HA2 -0.11 -0.09 0.24 -0.51 4.01 3.54 1fjvA1 GLY 95 HA3 -0.09 0.19 0.39 -0.51 4.01 3.99 1fjvA1 ASN 96 H -0.20 -0.14 -0.37 -0.55 8.53 7.27 1fjvA1 ASN 96 HA -0.06 0.23 0.85 -0.75 4.76 5.03 1fjvA1 ASN 96 HB2 -0.07 0.12 -0.26 -0.04 2.88 2.63 1fjvA1 ASN 96 HB3 -0.09 -0.07 -0.04 -0.04 2.79 2.54 1fjvA1 ASN 96 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 1fjvA1 ASN 96 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 1fjvA1 ASN 97 H -0.11 0.57 -0.12 -0.55 8.53 8.31 1fjvA1 ASN 97 HA 0.01 -0.02 0.06 -0.75 4.76 4.05 1fjvA1 ASN 97 HB2 -0.01 0.23 -0.52 -0.04 2.88 2.54 1fjvA1 ASN 97 HB3 0.02 -0.15 0.20 -0.04 2.79 2.81 1fjvA1 ASN 97 HD21 0.07 0.02 -0.04 -0.04 7.03 7.03 1fjvA1 ASN 97 HD22 0.02 0.08 -0.10 -0.04 7.74 7.70 1fjvA1 ALA 98 H -0.30 -0.10 -0.22 -0.55 8.40 7.24 1fjvA1 ALA 98 HA -0.08 0.09 0.45 -0.75 4.34 4.04 1fjvA1 ALA 98 HB3 -0.54 -0.01 0.00 -0.04 1.41 0.82 1fjvA1 ALA 99 H 0.07 0.09 0.15 -0.55 8.40 8.17 1fjvA1 ALA 99 HA 0.17 0.20 0.28 -0.75 4.34 4.24 1fjvA1 ALA 99 HB3 0.26 0.01 -0.03 -0.04 1.41 1.61 1fjvA1 ILE 100 H 0.24 0.58 0.37 -0.55 8.25 8.89 1fjvA1 ILE 100 HA 0.44 0.13 0.90 -0.75 4.18 4.89 1fjvA1 ILE 100 HB 0.17 -0.02 0.22 -0.04 1.89 2.22 1fjvA1 ILE 100 HG12 0.42 -0.04 -0.03 -0.04 1.49 1.81 1fjvA1 ILE 100 HG13 0.24 0.16 -0.12 -0.04 1.21 1.45 1fjvA1 ILE 100 HG23 0.24 -0.02 -0.10 -0.04 0.93 1.01 1fjvA1 ILE 100 HD13 0.21 -0.02 -0.03 -0.04 0.88 1.00 1fjvA1 ARG 101 H 0.30 0.22 0.23 -0.55 8.46 8.65 1fjvA1 ARG 101 HA 0.40 0.37 1.12 -0.75 4.34 5.48 1fjvA1 ARG 101 HB2 0.10 -0.00 0.13 -0.04 1.90 2.09 1fjvA1 ARG 101 HB3 0.18 0.00 -0.04 -0.04 1.80 1.90 1fjvA1 ARG 101 HG2 0.30 0.00 -0.14 -0.04 1.67 1.79 1fjvA1 ARG 101 HG3 0.19 0.00 -0.36 -0.04 1.67 1.46 1fjvA1 ARG 101 HD2 -0.05 0.00 -0.08 -0.04 3.22 3.05 1fjvA1 ARG 101 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.07 1fjvA1 SER 102 H 0.37 0.64 0.41 -0.55 8.46 9.34 1fjvA1 SER 102 HA 0.14 0.19 1.05 -0.75 4.49 5.12 1fjvA1 SER 102 HB2 0.25 -0.05 -0.05 -0.04 3.95 4.06 1fjvA1 SER 102 HB3 0.40 -0.04 -0.13 -0.04 3.93 4.13 1fjvA1 SER 103 H 0.05 0.54 0.29 -0.55 8.46 8.79 1fjvA1 SER 103 HA 0.27 0.21 1.09 -0.75 4.49 5.31 1fjvA1 SER 103 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.91 1fjvA1 SER 103 HB3 0.14 0.05 -0.03 -0.04 3.93 4.05 1fjvA1 VAL 104 H 0.22 0.60 0.40 -0.55 8.24 8.91 1fjvA1 VAL 104 HA 0.16 0.23 1.03 -0.75 4.13 4.79 1fjvA1 VAL 104 HB -0.23 -0.10 0.06 -0.04 2.12 1.82 1fjvA1 VAL 104 HG13 -0.04 0.03 -0.28 -0.04 0.97 0.64 1fjvA1 VAL 104 HG23 -0.06 0.05 -0.05 -0.04 0.95 0.85 1fjvA1 HIS 105 H -0.06 0.16 0.14 -0.55 8.41 8.11 1fjvA1 HIS 105 HA 0.16 0.04 0.35 -0.75 4.63 4.43 1fjvA1 HIS 105 HB2 -0.01 0.01 0.20 -0.04 3.26 3.42 1fjvA1 HIS 105 HB3 -0.20 -0.04 0.29 -0.04 3.20 3.20 1fjvA1 HIS 105 HD2 -0.20 -0.03 -0.00 -0.04 6.97 6.69 1fjvA1 HIS 105 HE1 -0.07 0.03 0.07 -0.04 7.75 7.73 1fjvA1 TYR 106 H 0.31 0.35 -0.03 -0.55 8.29 8.36 1fjvA1 TYR 106 HA 0.08 0.22 0.57 -0.75 4.56 4.68 1fjvA1 TYR 106 HB2 0.00 -0.00 -0.11 -0.04 3.06 2.91 1fjvA1 TYR 106 HB3 0.06 -0.08 -0.17 -0.04 2.98 2.75 1fjvA1 TYR 106 HD2 -0.19 -0.02 -0.19 -0.04 7.15 6.71 1fjvA1 TYR 106 HE2 -0.42 0.06 -0.12 -0.04 6.85 6.33 1fjvA1 SER 107 H -0.22 0.57 -0.16 -0.55 8.46 8.11 1fjvA1 SER 107 HA -0.16 0.19 -0.04 -0.75 4.49 3.73 1fjvA1 SER 107 HB2 -0.86 -0.01 -0.26 -0.04 3.95 2.78 1fjvA1 SER 107 HB3 -0.25 0.03 -0.09 -0.04 3.93 3.58 1fjvA1 GLN 108 H 0.01 0.20 0.10 -0.55 8.47 8.25 1fjvA1 GLN 108 HA 0.07 0.20 1.03 -0.75 4.36 4.90 1fjvA1 GLN 108 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 1fjvA1 GLN 108 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.94 1fjvA1 GLN 108 HG2 -0.15 0.03 -0.01 -0.04 2.40 2.23 1fjvA1 GLN 108 HG3 0.00 0.08 -0.14 -0.04 2.39 2.29 1fjvA1 GLN 108 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1fjvA1 GLN 108 HE22 -0.00 0.09 0.00 -0.04 7.69 7.73 1fjvA1 GLY 109 H 0.10 0.18 0.09 -0.55 8.43 8.26 1fjvA1 GLY 109 HA2 0.10 0.29 0.14 -0.51 4.01 4.03 1fjvA1 GLY 109 HA3 0.08 0.08 0.33 -0.51 4.01 3.98 1fjvA1 TYR 110 H 0.28 0.05 -0.25 -0.55 8.29 7.82 1fjvA1 TYR 110 HA 0.09 0.15 0.48 -0.75 4.56 4.53 1fjvA1 TYR 110 HB2 0.11 0.07 -0.11 -0.04 3.06 3.08 1fjvA1 TYR 110 HB3 0.19 -0.07 0.15 -0.04 2.98 3.21 1fjvA1 TYR 110 HD2 0.20 0.00 -0.08 -0.04 7.15 7.24 1fjvA1 TYR 110 HE2 0.26 0.01 -0.22 -0.04 6.85 6.86 1fjvA1 ASN 111 H -0.23 0.26 0.11 -0.55 8.53 8.12 1fjvA1 ASN 111 HA -0.13 0.04 0.45 -0.75 4.76 4.36 1fjvA1 ASN 111 HB2 -0.02 0.06 0.17 -0.04 2.88 3.05 1fjvA1 ASN 111 HB3 0.24 0.04 0.18 -0.04 2.79 3.21 1fjvA1 ASN 111 HD21 0.10 -0.05 0.06 -0.04 7.03 7.10 1fjvA1 ASN 111 HD22 0.08 0.08 0.07 -0.04 7.74 7.93 1fjvA1 ASN 112 H -0.35 0.37 -0.21 -0.55 8.53 7.80 1fjvA1 ASN 112 HA -0.34 0.13 0.49 -0.75 4.76 4.28 1fjvA1 ASN 112 HB2 -0.45 0.03 -0.49 -0.04 2.88 1.93 1fjvA1 ASN 112 HB3 -0.26 -0.02 -0.20 -0.04 2.79 2.27 1fjvA1 ASN 112 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1fjvA1 ASN 112 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.55 1fjvA1 ALA 113 H 0.02 0.39 0.22 -0.55 8.40 8.49 1fjvA1 ALA 113 HA -0.01 0.18 0.88 -0.75 4.34 4.64 1fjvA1 ALA 113 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.36 1fjvA1 PHE 114 H -0.47 0.63 0.38 -0.55 8.34 8.33 1fjvA1 PHE 114 HA 0.05 0.10 0.68 -0.75 4.62 4.70 1fjvA1 PHE 114 HB2 -0.04 0.14 -0.08 -0.04 3.15 3.14 1fjvA1 PHE 114 HB3 0.00 0.06 -0.19 -0.04 3.06 2.90 1fjvA1 PHE 114 HD2 -0.06 -0.01 -0.50 -0.04 7.28 6.67 1fjvA1 PHE 114 HE2 -0.18 0.00 -0.16 -0.04 7.38 7.00 1fjvA1 PHE 114 HZ -0.48 0.03 -0.12 -0.04 7.32 6.70 1fjvA1 TRP 115 H 0.36 0.20 0.16 -0.55 7.97 8.14 1fjvA1 TRP 115 HA -0.10 0.20 0.66 -0.75 4.62 4.62 1fjvA1 TRP 115 HB2 0.01 0.06 -0.01 -0.04 3.23 3.25 1fjvA1 TRP 115 HB3 0.06 0.02 0.18 -0.04 3.23 3.44 1fjvA1 TRP 115 HD1 -0.06 0.07 -0.18 -0.04 7.22 7.01 1fjvA1 TRP 115 HE1 -0.05 0.18 -0.11 -0.04 10.20 10.17 1fjvA1 TRP 115 HE3 -0.11 -0.02 -0.30 -0.04 7.59 7.12 1fjvA1 TRP 115 HZ2 -0.12 0.22 -0.23 -0.04 7.44 7.26 1fjvA1 TRP 115 HZ3 -0.20 0.01 -0.14 -0.04 7.13 6.76 1fjvA1 TRP 115 HH2 -0.59 0.14 -0.20 -0.04 7.19 6.50 1fjvA1 ASN 116 H -0.65 0.55 0.25 -0.55 8.53 8.13 1fjvA1 ASN 116 HA -0.09 0.24 0.89 -0.75 4.76 5.04 1fjvA1 ASN 116 HB2 -0.04 0.04 0.14 -0.04 2.88 2.98 1fjvA1 ASN 116 HB3 0.02 0.03 -0.01 -0.04 2.79 2.79 1fjvA1 ASN 116 HD21 -0.22 0.02 -0.09 -0.04 7.03 6.70 1fjvA1 ASN 116 HD22 -0.11 0.03 -0.04 -0.04 7.74 7.57 1fjvA1 GLY 117 H -2.01 0.08 -0.29 -0.55 8.43 5.66 1fjvA1 GLY 117 HA2 -0.06 0.06 0.26 -0.51 4.01 3.76 1fjvA1 GLY 117 HA3 -0.24 0.22 0.70 -0.51 4.01 4.18 1fjvA1 SER 118 H -0.88 -0.11 -0.30 -0.55 8.46 6.62 1fjvA1 SER 118 HA -0.22 0.27 0.91 -0.75 4.49 4.69 1fjvA1 SER 118 HB2 -0.29 -0.04 -0.13 -0.04 3.95 3.45 1fjvA1 SER 118 HB3 -0.16 0.02 -0.06 -0.04 3.93 3.68 1fjvA1 GLU 119 H -0.97 -0.03 0.16 -0.55 8.60 7.21 1fjvA1 GLU 119 HA -0.15 0.16 0.55 -0.75 4.29 4.10 1fjvA1 GLU 119 HB2 -0.08 0.17 0.06 -0.04 2.09 2.19 1fjvA1 GLU 119 HB3 -0.15 0.09 -0.09 -0.04 1.99 1.81 1fjvA1 GLU 119 HG2 -0.29 -0.07 -0.22 -0.04 2.34 1.71 1fjvA1 GLU 119 HG3 -0.34 -0.07 -0.40 -0.04 2.34 1.50 1fjvA1 MET 120 H 0.06 0.74 0.45 -0.55 8.47 9.17 1fjvA1 MET 120 HA -0.09 0.15 0.72 -0.75 4.52 4.55 1fjvA1 MET 120 HB2 0.14 0.03 0.18 -0.04 2.15 2.46 1fjvA1 MET 120 HB3 -0.28 -0.04 -0.02 -0.04 2.03 1.66 1fjvA1 MET 120 HG2 0.38 -0.01 -0.08 -0.04 2.63 2.88 1fjvA1 MET 120 HG3 0.22 0.02 -0.06 -0.04 2.56 2.70 1fjvA1 MET 120 HE3 -0.40 -0.02 -0.12 -0.04 2.10 1.52 1fjvA1 VAL 121 H -0.65 0.47 0.36 -0.55 8.24 7.87 1fjvA1 VAL 121 HA -0.38 0.20 0.97 -0.75 4.13 4.17 1fjvA1 VAL 121 HB -1.95 -0.06 0.10 -0.04 2.12 0.17 1fjvA1 VAL 121 HG13 -1.11 0.00 -0.16 -0.04 0.97 -0.34 1fjvA1 VAL 121 HG23 -0.70 0.03 -0.22 -0.04 0.95 0.02 1fjvA1 TYR 122 H -0.02 0.58 0.32 -0.55 8.29 8.62 1fjvA1 TYR 122 HA -0.01 0.16 1.22 -0.75 4.56 5.17 1fjvA1 TYR 122 HB2 -0.01 -0.04 0.20 -0.04 3.06 3.17 1fjvA1 TYR 122 HB3 0.01 -0.02 0.06 -0.04 2.98 2.98 1fjvA1 TYR 122 HD2 -0.00 0.05 -0.17 -0.04 7.15 6.99 1fjvA1 TYR 122 HE2 0.05 0.03 -0.19 -0.04 6.85 6.71 1fjvA1 GLY 123 H 0.26 0.62 0.42 -0.55 8.43 9.19 1fjvA1 GLY 123 HA2 0.40 0.22 0.77 -0.51 4.01 4.88 1fjvA1 GLY 123 HA3 0.45 0.18 0.50 -0.51 4.01 4.63 1fjvA1 ASP 124 H 0.26 0.18 0.18 -0.55 8.40 8.47 1fjvA1 ASP 124 HA 0.14 0.01 0.92 -0.75 4.63 4.94 1fjvA1 ASP 124 HB2 0.24 0.00 0.09 -0.04 2.71 3.00 1fjvA1 ASP 124 HB3 0.20 0.07 0.13 -0.04 2.70 3.06 1fjvA1 GLY 125 H 0.15 0.30 -0.18 -0.55 8.43 8.15 1fjvA1 GLY 125 HA2 0.13 -0.01 -0.06 -0.51 4.01 3.55 1fjvA1 GLY 125 HA3 0.18 0.26 0.04 -0.51 4.01 3.97 1fjvA1 ASP 126 H 0.14 0.00 0.11 -0.55 8.40 8.10 1fjvA1 ASP 126 HA 0.08 0.16 0.81 -0.75 4.63 4.92 1fjvA1 ASP 126 HB2 0.05 0.08 0.17 -0.04 2.71 2.97 1fjvA1 ASP 126 HB3 0.07 0.15 0.11 -0.04 2.70 2.99 1fjvA1 GLY 127 H 0.10 0.42 0.04 -0.55 8.43 8.45 1fjvA1 GLY 127 HA2 0.06 0.08 0.26 -0.51 4.01 3.91 1fjvA1 GLY 127 HA3 0.05 0.13 0.22 -0.51 4.01 3.90 1fjvA1 GLN 128 H 0.03 -0.17 -0.34 -0.55 8.47 7.44 1fjvA1 GLN 128 HA -0.04 0.26 0.86 -0.75 4.36 4.69 1fjvA1 GLN 128 HB2 -0.00 -0.01 0.01 -0.04 2.15 2.10 1fjvA1 GLN 128 HB3 -0.04 0.02 -0.08 -0.04 2.02 1.87 1fjvA1 GLN 128 HG2 -0.02 0.07 0.02 -0.04 2.40 2.43 1fjvA1 GLN 128 HG3 -0.01 0.04 -0.06 -0.04 2.39 2.32 1fjvA1 GLN 128 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 1fjvA1 GLN 128 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.64 1fjvA1 THR 129 H -0.01 -0.04 0.13 -0.55 8.28 7.81 1fjvA1 THR 129 HA -0.30 0.17 0.68 -0.75 4.39 4.19 1fjvA1 THR 129 HB 0.12 -0.12 0.14 -0.04 4.32 4.41 1fjvA1 THR 129 HG23 -0.12 0.03 0.00 -0.04 1.22 1.08 1fjvA1 PHE 130 H 0.13 -0.13 0.11 -0.55 8.34 7.90 1fjvA1 PHE 130 HA 0.02 0.42 0.93 -0.75 4.62 5.24 1fjvA1 PHE 130 HB2 0.05 -0.30 -0.05 -0.04 3.15 2.81 1fjvA1 PHE 130 HB3 0.06 0.33 -0.10 -0.04 3.06 3.32 1fjvA1 PHE 130 HD2 0.08 -0.02 -0.16 -0.04 7.28 7.13 1fjvA1 PHE 130 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.32 1fjvA1 PHE 130 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 1fjvA1 ILE 131 H 0.20 0.55 0.15 -0.55 8.25 8.61 1fjvA1 ILE 131 HA 0.11 0.14 0.69 -0.75 4.18 4.37 1fjvA1 ILE 131 HB 0.08 0.02 0.14 -0.04 1.89 2.09 1fjvA1 ILE 131 HG12 0.10 0.08 0.04 -0.04 1.49 1.67 1fjvA1 ILE 131 HG13 0.10 -0.02 -0.18 -0.04 1.21 1.06 1fjvA1 ILE 131 HG23 0.05 0.00 -0.10 -0.04 0.93 0.84 1fjvA1 ILE 131 HD13 0.05 0.05 -0.03 -0.04 0.88 0.91 1fjvA1 PRO 132 HA 0.09 0.03 0.38 -0.51 4.44 4.42 1fjvA1 PRO 132 HB2 0.00 -0.08 0.14 -0.04 2.28 2.30 1fjvA1 PRO 132 HB3 0.01 -0.03 0.20 -0.04 2.02 2.15 1fjvA1 PRO 132 HG2 0.08 0.03 0.15 -0.04 2.03 2.25 1fjvA1 PRO 132 HG3 0.12 0.08 0.25 -0.04 2.03 2.44 1fjvA1 PRO 132 HD2 0.07 0.10 0.21 -0.04 3.68 4.02 1fjvA1 PRO 132 HD3 0.10 0.21 0.27 -0.04 3.65 4.19 1fjvA1 LEU 133 H 0.08 0.42 0.20 -0.55 8.37 8.52 1fjvA1 LEU 133 HA 0.08 0.15 0.18 -0.75 4.35 4.01 1fjvA1 LEU 133 HB2 0.15 0.03 0.10 -0.04 1.64 1.89 1fjvA1 LEU 133 HB3 0.11 -0.05 -0.01 -0.04 1.64 1.65 1fjvA1 LEU 133 HG -0.13 0.11 -0.08 -0.04 1.64 1.50 1fjvA1 LEU 133 HD13 -0.19 0.01 -0.14 -0.04 0.93 0.57 1fjvA1 LEU 133 HD23 -0.54 -0.03 -0.18 -0.04 0.89 0.10 1fjvA1 SER 134 H -0.11 0.11 -0.27 -0.55 8.46 7.63 1fjvA1 SER 134 HA -0.22 0.11 0.36 -0.75 4.49 3.98 1fjvA1 SER 134 HB2 -0.46 -0.01 -0.07 -0.04 3.95 3.37 1fjvA1 SER 134 HB3 -1.32 -0.00 0.01 -0.04 3.93 2.58 1fjvA1 GLY 135 H 0.01 0.55 -0.40 -0.55 8.43 8.05 1fjvA1 GLY 135 HA2 0.13 -0.01 0.49 -0.51 4.01 4.12 1fjvA1 GLY 135 HA3 0.06 0.08 0.22 -0.51 4.01 3.86 1fjvA1 GLY 136 H 0.05 0.41 -0.44 -0.55 8.43 7.91 1fjvA1 GLY 136 HA2 -0.03 0.15 0.68 -0.51 4.01 4.30 1fjvA1 GLY 136 HA3 0.02 -0.06 0.23 -0.51 4.01 3.69 1fjvA1 ILE 137 H -0.28 0.28 0.12 -0.55 8.25 7.82 1fjvA1 ILE 137 HA -0.51 0.09 0.22 -0.75 4.18 3.23 1fjvA1 ILE 137 HB -1.18 0.07 0.06 -0.04 1.89 0.80 1fjvA1 ILE 137 HG12 -0.21 -0.03 -0.15 -0.04 1.49 1.06 1fjvA1 ILE 137 HG13 -0.46 -0.02 0.02 -0.04 1.21 0.71 1fjvA1 ILE 137 HG23 -0.23 0.02 0.02 -0.04 0.93 0.70 1fjvA1 ILE 137 HD13 -0.10 0.03 -0.08 -0.04 0.88 0.68 1fjvA1 ASP 138 H -0.12 0.05 -0.14 -0.55 8.40 7.65 1fjvA1 ASP 138 HA -0.05 0.26 0.48 -0.75 4.63 4.57 1fjvA1 ASP 138 HB2 -0.02 0.05 -0.06 -0.04 2.71 2.64 1fjvA1 ASP 138 HB3 -0.09 0.15 0.02 -0.04 2.70 2.75 1fjvA1 VAL 139 H 0.00 0.06 -0.31 -0.55 8.24 7.44 1fjvA1 VAL 139 HA 0.04 0.07 0.45 -0.75 4.13 3.94 1fjvA1 VAL 139 HB 0.08 0.24 0.16 -0.04 2.12 2.55 1fjvA1 VAL 139 HG13 0.12 -0.00 -0.18 -0.04 0.97 0.86 1fjvA1 VAL 139 HG23 0.03 -0.03 0.01 -0.04 0.95 0.91 1fjvA1 VAL 140 H 0.08 0.55 -0.08 -0.55 8.24 8.24 1fjvA1 VAL 140 HA 0.31 -0.01 0.36 -0.75 4.13 4.03 1fjvA1 VAL 140 HB 0.07 0.10 0.08 -0.04 2.12 2.33 1fjvA1 VAL 140 HG13 0.22 -0.02 -0.30 -0.04 0.97 0.83 1fjvA1 VAL 140 HG23 0.17 0.03 -0.05 -0.04 0.95 1.06 1fjvA1 ALA 141 H 0.05 0.58 -0.18 -0.55 8.40 8.30 1fjvA1 ALA 141 HA 0.10 0.01 0.36 -0.75 4.34 4.06 1fjvA1 ALA 141 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1fjvA1 HIS 142 H 0.16 0.47 -0.27 -0.55 8.41 8.22 1fjvA1 HIS 142 HA -0.01 0.17 0.48 -0.75 4.63 4.52 1fjvA1 HIS 142 HB2 0.02 0.03 0.09 -0.04 3.26 3.37 1fjvA1 HIS 142 HB3 0.05 0.07 0.23 -0.04 3.20 3.51 1fjvA1 HIS 142 HD2 0.14 -0.01 -0.37 -0.04 6.97 6.69 1fjvA1 HIS 142 HE1 0.16 0.04 -0.04 -0.04 7.75 7.86 1fjvA1 GLU 143 H 0.23 0.62 -0.16 -0.55 8.60 8.74 1fjvA1 GLU 143 HA 0.34 0.02 0.29 -0.75 4.29 4.19 1fjvA1 GLU 143 HB2 0.17 0.11 0.08 -0.04 2.09 2.41 1fjvA1 GLU 143 HB3 0.22 -0.11 -0.09 -0.04 1.99 1.97 1fjvA1 GLU 143 HG2 0.23 0.13 -0.03 -0.04 2.34 2.62 1fjvA1 GLU 143 HG3 0.11 -0.09 -0.28 -0.04 2.34 2.04 1fjvA1 LEU 144 H 0.08 0.67 -0.08 -0.55 8.37 8.50 1fjvA1 LEU 144 HA -0.23 -0.02 0.38 -0.75 4.35 3.72 1fjvA1 LEU 144 HB2 0.08 0.09 0.07 -0.04 1.64 1.84 1fjvA1 LEU 144 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.54 1fjvA1 LEU 144 HG 0.13 -0.02 -0.02 -0.04 1.64 1.70 1fjvA1 LEU 144 HD13 0.15 0.00 -0.07 -0.04 0.93 0.97 1fjvA1 LEU 144 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1fjvA1 THR 145 H -0.07 0.50 -0.45 -0.55 8.28 7.71 1fjvA1 THR 145 HA -0.14 0.01 0.45 -0.75 4.39 3.95 1fjvA1 THR 145 HB -0.14 0.14 0.19 -0.04 4.32 4.47 1fjvA1 THR 145 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 1fjvA1 HIS 146 H -0.22 0.43 -0.22 -0.55 8.41 7.85 1fjvA1 HIS 146 HA -0.09 0.02 0.31 -0.75 4.63 4.11 1fjvA1 HIS 146 HB2 -0.09 0.21 0.18 -0.04 3.26 3.52 1fjvA1 HIS 146 HB3 0.00 -0.04 -0.04 -0.04 3.20 3.08 1fjvA1 HIS 146 HD2 0.20 -0.10 0.03 -0.04 6.97 7.06 1fjvA1 HIS 146 HE1 0.20 -0.03 -0.28 -0.04 7.75 7.60 1fjvA1 ALA 147 H -0.78 0.27 -0.33 -0.55 8.40 7.00 1fjvA1 ALA 147 HA -0.88 0.03 0.45 -0.75 4.34 3.19 1fjvA1 ALA 147 HB3 -2.10 0.03 0.02 -0.04 1.41 -0.67 1fjvA1 VAL 148 H -0.33 0.30 -0.18 -0.55 8.24 7.48 1fjvA1 VAL 148 HA -0.09 0.22 0.45 -0.75 4.13 3.95 1fjvA1 VAL 148 HB -0.24 0.07 0.15 -0.04 2.12 2.06 1fjvA1 VAL 148 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.59 1fjvA1 VAL 148 HG23 -0.63 0.02 -0.01 -0.04 0.95 0.29 1fjvA1 THR 149 H -0.09 0.56 -0.08 -0.55 8.28 8.11 1fjvA1 THR 149 HA -0.02 -0.04 0.42 -0.75 4.39 4.00 1fjvA1 THR 149 HB 0.07 0.09 0.13 -0.04 4.32 4.57 1fjvA1 THR 149 HG23 0.08 -0.02 -0.05 -0.04 1.22 1.19 1fjvA1 ASP 150 H -0.01 0.52 -0.30 -0.55 8.40 8.06 1fjvA1 ASP 150 HA 0.01 -0.05 0.18 -0.75 4.63 4.02 1fjvA1 ASP 150 HB2 0.07 0.16 0.12 -0.04 2.71 3.02 1fjvA1 ASP 150 HB3 -0.06 -0.02 -0.09 -0.04 2.70 2.49 1fjvA1 TYR 151 H 0.19 0.41 -0.29 -0.55 8.29 8.06 1fjvA1 TYR 151 HA 0.04 0.08 0.74 -0.75 4.56 4.66 1fjvA1 TYR 151 HB2 0.01 0.19 0.11 -0.04 3.06 3.32 1fjvA1 TYR 151 HB3 0.01 -0.01 0.11 -0.04 2.98 3.04 1fjvA1 TYR 151 HD2 0.08 0.19 0.03 -0.04 7.15 7.41 1fjvA1 TYR 151 HE2 0.23 -0.03 -0.03 -0.04 6.85 6.98 1fjvA1 THR 152 H 0.03 0.20 -0.43 -0.55 8.28 7.53 1fjvA1 THR 152 HA -0.00 0.20 0.97 -0.75 4.39 4.80 1fjvA1 THR 152 HB -0.09 0.09 0.11 -0.04 4.32 4.38 1fjvA1 THR 152 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.01 1fjvA1 ALA 153 H -0.03 0.05 0.16 -0.55 8.40 8.04 1fjvA1 ALA 153 HA -0.01 0.22 0.30 -0.75 4.34 4.10 1fjvA1 ALA 153 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.36 1fjvA1 GLY 154 H 0.02 0.69 -0.11 -0.55 8.43 8.49 1fjvA1 GLY 154 HA2 0.01 0.02 0.11 -0.51 4.01 3.64 1fjvA1 GLY 154 HA3 0.01 0.07 0.24 -0.51 4.01 3.81 1fjvA1 LEU 155 H 0.06 -0.02 -0.26 -0.55 8.37 7.61 1fjvA1 LEU 155 HA 0.06 0.12 0.13 -0.75 4.35 3.90 1fjvA1 LEU 155 HB2 0.12 -0.11 0.05 -0.04 1.64 1.65 1fjvA1 LEU 155 HB3 0.11 0.15 -0.04 -0.04 1.64 1.81 1fjvA1 LEU 155 HG 0.07 -0.01 -0.17 -0.04 1.64 1.48 1fjvA1 LEU 155 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.86 1fjvA1 LEU 155 HD23 0.08 0.02 -0.01 -0.04 0.89 0.94 1fjvA1 ILE 156 H 0.06 0.50 0.33 -0.55 8.25 8.58 1fjvA1 ILE 156 HA 0.08 0.12 0.56 -0.75 4.18 4.19 1fjvA1 ILE 156 HB 0.05 -0.08 0.05 -0.04 1.89 1.87 1fjvA1 ILE 156 HG12 0.04 0.19 0.17 -0.04 1.49 1.85 1fjvA1 ILE 156 HG13 0.04 -0.16 -0.18 -0.04 1.21 0.86 1fjvA1 ILE 156 HG23 0.03 0.04 0.06 -0.04 0.93 1.03 1fjvA1 ILE 156 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.82 1fjvA1 TYR 157 H 0.17 0.15 0.07 -0.55 8.29 8.13 1fjvA1 TYR 157 HA 0.02 0.11 0.29 -0.75 4.56 4.23 1fjvA1 TYR 157 HB2 -0.00 0.00 0.10 -0.04 3.06 3.11 1fjvA1 TYR 157 HB3 -0.00 -0.03 0.20 -0.04 2.98 3.11 1fjvA1 TYR 157 HD2 -0.00 0.03 -0.02 -0.04 7.15 7.12 1fjvA1 TYR 157 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 1fjvA1 GLN 158 H -0.01 0.48 -0.13 -0.55 8.47 8.27 1fjvA1 GLN 158 HA -0.11 0.19 0.42 -0.75 4.36 4.11 1fjvA1 GLN 158 HB2 -0.01 0.01 0.15 -0.04 2.15 2.25 1fjvA1 GLN 158 HB3 0.01 0.16 0.04 -0.04 2.02 2.19 1fjvA1 GLN 158 HG2 0.02 -0.09 -0.26 -0.04 2.40 2.03 1fjvA1 GLN 158 HG3 0.00 -0.03 -0.19 -0.04 2.39 2.14 1fjvA1 GLN 158 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1fjvA1 GLN 158 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 1fjvA1 ASN 159 H -0.04 0.61 0.29 -0.55 8.53 8.85 1fjvA1 ASN 159 HA -0.04 0.25 0.37 -0.75 4.76 4.59 1fjvA1 ASN 159 HB2 -0.03 0.07 -0.07 -0.04 2.88 2.82 1fjvA1 ASN 159 HB3 -0.05 -0.11 0.27 -0.04 2.79 2.86 1fjvA1 ASN 159 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.98 1fjvA1 ASN 159 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.64 1fjvA1 GLU 160 H -0.08 0.15 0.25 -0.55 8.60 8.37 1fjvA1 GLU 160 HA -0.13 0.07 0.52 -0.75 4.29 4.00 1fjvA1 GLU 160 HB2 -0.11 0.05 0.25 -0.04 2.09 2.24 1fjvA1 GLU 160 HB3 -0.19 -0.12 0.14 -0.04 1.99 1.79 1fjvA1 GLU 160 HG2 -0.87 0.05 0.09 -0.04 2.34 1.57 1fjvA1 GLU 160 HG3 -0.27 0.07 0.13 -0.04 2.34 2.23 1fjvA1 SER 161 H 0.02 0.15 0.02 -0.55 8.46 8.10 1fjvA1 SER 161 HA 0.12 0.11 0.44 -0.75 4.49 4.41 1fjvA1 SER 161 HB2 0.07 -0.02 0.09 -0.04 3.95 4.05 1fjvA1 SER 161 HB3 0.05 0.00 0.05 -0.04 3.93 3.99 1fjvA1 GLY 162 H -0.01 0.47 -0.34 -0.55 8.43 8.01 1fjvA1 GLY 162 HA2 -0.01 0.15 0.44 -0.51 4.01 4.07 1fjvA1 GLY 162 HA3 -0.21 -0.04 0.10 -0.51 4.01 3.34 1fjvA1 ALA 163 H 0.05 0.45 -0.28 -0.55 8.40 8.07 1fjvA1 ALA 163 HA 0.05 0.19 0.63 -0.75 4.34 4.45 1fjvA1 ALA 163 HB3 0.29 0.01 -0.09 -0.04 1.41 1.57 1fjvA1 ILE 164 H 0.26 0.62 -0.13 -0.55 8.25 8.45 1fjvA1 ILE 164 HA 0.13 -0.04 0.43 -0.75 4.18 3.95 1fjvA1 ILE 164 HB 0.17 0.24 0.11 -0.04 1.89 2.36 1fjvA1 ILE 164 HG12 0.13 -0.08 -0.06 -0.04 1.49 1.45 1fjvA1 ILE 164 HG13 0.44 0.06 -0.01 -0.04 1.21 1.66 1fjvA1 ILE 164 HG23 0.15 -0.02 -0.13 -0.04 0.93 0.89 1fjvA1 ILE 164 HD13 0.25 -0.01 -0.37 -0.04 0.88 0.71 1fjvA1 ASN 165 H 0.14 0.55 -0.21 -0.55 8.53 8.46 1fjvA1 ASN 165 HA 0.16 -0.02 0.34 -0.75 4.76 4.49 1fjvA1 ASN 165 HB2 0.17 0.16 0.07 -0.04 2.88 3.24 1fjvA1 ASN 165 HB3 0.22 0.10 0.13 -0.04 2.79 3.20 1fjvA1 ASN 165 HD21 0.20 -0.05 -0.07 -0.04 7.03 7.07 1fjvA1 ASN 165 HD22 0.23 0.31 -0.15 -0.04 7.74 8.08 1fjvA1 GLU 166 H 0.13 0.60 -0.18 -0.55 8.60 8.60 1fjvA1 GLU 166 HA 0.26 -0.01 0.36 -0.75 4.29 4.14 1fjvA1 GLU 166 HB2 0.08 0.17 0.16 -0.04 2.09 2.46 1fjvA1 GLU 166 HB3 0.19 -0.10 -0.08 -0.04 1.99 1.96 1fjvA1 GLU 166 HG2 -0.07 0.15 -0.04 -0.04 2.34 2.34 1fjvA1 GLU 166 HG3 -0.33 -0.09 -0.34 -0.04 2.34 1.55 1fjvA1 ALA 167 H 0.10 0.65 -0.09 -0.55 8.40 8.52 1fjvA1 ALA 167 HA 0.07 -0.03 0.50 -0.75 4.34 4.12 1fjvA1 ALA 167 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1fjvA1 ILE 168 H 0.09 0.77 -0.14 -0.55 8.25 8.42 1fjvA1 ILE 168 HA 0.10 -0.02 0.38 -0.75 4.18 3.88 1fjvA1 ILE 168 HB 0.11 0.18 0.13 -0.04 1.89 2.27 1fjvA1 ILE 168 HG12 0.18 0.25 0.04 -0.04 1.49 1.91 1fjvA1 ILE 168 HG13 0.18 -0.02 -0.06 -0.04 1.21 1.26 1fjvA1 ILE 168 HG23 0.30 -0.02 -0.12 -0.04 0.93 1.05 1fjvA1 ILE 168 HD13 0.38 -0.02 -0.04 -0.04 0.88 1.16 1fjvA1 SER 169 H -0.10 0.48 -0.23 -0.55 8.46 8.07 1fjvA1 SER 169 HA -0.19 0.01 0.41 -0.75 4.49 3.97 1fjvA1 SER 169 HB2 -0.70 0.13 0.18 -0.04 3.95 3.52 1fjvA1 SER 169 HB3 -2.08 -0.13 0.02 -0.04 3.93 1.70 1fjvA1 ASP 170 H 0.02 0.56 -0.11 -0.55 8.40 8.32 1fjvA1 ASP 170 HA 0.22 -0.04 0.49 -0.75 4.63 4.55 1fjvA1 ASP 170 HB2 0.08 0.11 0.13 -0.04 2.71 2.99 1fjvA1 ASP 170 HB3 0.10 -0.07 -0.14 -0.04 2.70 2.54 1fjvA1 ILE 171 H -0.05 0.85 -0.07 -0.55 8.25 8.43 1fjvA1 ILE 171 HA -0.11 -0.01 0.45 -0.75 4.18 3.76 1fjvA1 ILE 171 HB -0.32 0.14 0.16 -0.04 1.89 1.83 1fjvA1 ILE 171 HG12 -0.24 -0.07 -0.01 -0.04 1.49 1.12 1fjvA1 ILE 171 HG13 -0.14 0.10 0.03 -0.04 1.21 1.15 1fjvA1 ILE 171 HG23 -0.68 -0.02 -0.21 -0.04 0.93 -0.02 1fjvA1 ILE 171 HD13 -0.60 -0.01 -0.17 -0.04 0.88 0.06 1fjvA1 PHE 172 H -0.03 0.70 -0.02 -0.55 8.34 8.43 1fjvA1 PHE 172 HA -0.09 0.00 0.49 -0.75 4.62 4.27 1fjvA1 PHE 172 HB2 0.02 0.12 0.07 -0.04 3.15 3.32 1fjvA1 PHE 172 HB3 0.02 -0.04 -0.04 -0.04 3.06 2.96 1fjvA1 PHE 172 HD2 0.08 0.05 -0.00 -0.04 7.28 7.36 1fjvA1 PHE 172 HE2 0.22 0.01 -0.09 -0.04 7.38 7.48 1fjvA1 PHE 172 HZ 0.23 0.03 -0.06 -0.04 7.32 7.47 1fjvA1 GLY 173 H 0.03 0.62 -0.29 -0.55 8.43 8.25 1fjvA1 GLY 173 HA2 -0.01 -0.07 0.44 -0.51 4.01 3.86 1fjvA1 GLY 173 HA3 0.04 0.12 0.31 -0.51 4.01 3.96 1fjvA1 THR 174 H -0.08 0.62 -0.21 -0.55 8.28 8.06 1fjvA1 THR 174 HA -0.15 -0.04 0.60 -0.75 4.39 4.04 1fjvA1 THR 174 HB -0.18 0.15 0.19 -0.04 4.32 4.43 1fjvA1 THR 174 HG23 -0.61 0.01 -0.04 -0.04 1.22 0.54 1fjvA1 LEU 175 H -0.20 0.65 -0.01 -0.55 8.37 8.25 1fjvA1 LEU 175 HA -0.10 -0.01 0.48 -0.75 4.35 3.97 1fjvA1 LEU 175 HB2 -0.19 0.06 0.12 -0.04 1.64 1.60 1fjvA1 LEU 175 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.56 1fjvA1 LEU 175 HG -0.25 0.23 0.04 -0.04 1.64 1.62 1fjvA1 LEU 175 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 1fjvA1 LEU 175 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.63 1fjvA1 VAL 176 H -0.31 0.61 -0.25 -0.55 8.24 7.75 1fjvA1 VAL 176 HA -0.43 0.04 0.41 -0.75 4.13 3.39 1fjvA1 VAL 176 HB -0.17 0.09 0.11 -0.04 2.12 2.11 1fjvA1 VAL 176 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 1fjvA1 VAL 176 HG23 -0.60 0.04 0.02 -0.04 0.95 0.38 1fjvA1 GLU 177 H -0.14 0.47 -0.25 -0.55 8.60 8.14 1fjvA1 GLU 177 HA -0.13 -0.03 0.34 -0.75 4.29 3.71 1fjvA1 GLU 177 HB2 -0.16 -0.07 0.13 -0.04 2.09 1.94 1fjvA1 GLU 177 HB3 -0.23 0.21 0.25 -0.04 1.99 2.18 1fjvA1 GLU 177 HG2 -0.36 -0.02 -0.21 -0.04 2.34 1.72 1fjvA1 GLU 177 HG3 -0.20 -0.03 0.05 -0.04 2.34 2.13 1fjvA1 PHE 178 H 0.03 0.54 -0.17 -0.55 8.34 8.18 1fjvA1 PHE 178 HA -0.10 0.00 0.45 -0.75 4.62 4.22 1fjvA1 PHE 178 HB2 -0.16 0.10 0.15 -0.04 3.15 3.21 1fjvA1 PHE 178 HB3 -0.06 -0.01 -0.03 -0.04 3.06 2.91 1fjvA1 PHE 178 HD2 -0.28 0.11 -0.04 -0.04 7.28 7.03 1fjvA1 PHE 178 HE2 -0.71 0.03 -0.13 -0.04 7.38 6.54 1fjvA1 PHE 178 HZ -0.16 -0.03 -0.20 -0.04 7.32 6.89 1fjvA1 TYR 179 H 0.16 0.57 -0.11 -0.55 8.29 8.36 1fjvA1 TYR 179 HA 0.07 0.01 0.37 -0.75 4.56 4.25 1fjvA1 TYR 179 HB2 0.11 0.00 0.11 -0.04 3.06 3.24 1fjvA1 TYR 179 HB3 -0.04 0.09 0.21 -0.04 2.98 3.20 1fjvA1 TYR 179 HD2 0.08 -0.00 -0.06 -0.04 7.15 7.13 1fjvA1 TYR 179 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.78 1fjvA1 ALA 180 H 0.06 0.54 -0.22 -0.55 8.40 8.23 1fjvA1 ALA 180 HA -0.15 0.10 0.61 -0.75 4.34 4.15 1fjvA1 ALA 180 HB3 0.05 -0.04 0.03 -0.04 1.41 1.40 1fjvA1 ASN 181 H -0.05 0.24 -0.53 -0.55 8.53 7.64 1fjvA1 ASN 181 HA -0.08 0.01 0.33 -0.75 4.76 4.26 1fjvA1 ASN 181 HB2 -0.05 0.10 -0.21 -0.04 2.88 2.68 1fjvA1 ASN 181 HB3 -0.04 0.06 -0.03 -0.04 2.79 2.74 1fjvA1 ASN 181 HD21 -0.00 -0.05 0.05 -0.04 7.03 6.98 1fjvA1 ASN 181 HD22 -0.02 0.02 0.03 -0.04 7.74 7.72 1fjvA1 LYS 182 H -0.11 0.32 -0.24 -0.55 8.42 7.84 1fjvA1 LYS 182 HA -0.04 0.11 0.63 -0.75 4.32 4.26 1fjvA1 LYS 182 HB2 -0.09 0.02 0.05 -0.04 1.87 1.81 1fjvA1 LYS 182 HB3 -0.09 -0.09 0.17 -0.04 1.79 1.74 1fjvA1 LYS 182 HG2 0.02 0.09 -0.01 -0.04 1.46 1.53 1fjvA1 LYS 182 HG3 0.04 0.01 -0.06 -0.04 1.46 1.41 1fjvA1 LYS 182 HD2 0.17 -0.01 -0.01 -0.04 1.69 1.80 1fjvA1 LYS 182 HD3 -0.11 -0.14 0.03 -0.04 1.68 1.42 1fjvA1 LYS 182 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1fjvA1 LYS 182 HE3 0.00 0.09 -0.01 -0.04 2.99 3.03 1fjvA1 ASN 183 H -0.07 0.32 -0.13 -0.55 8.53 8.10 1fjvA1 ASN 183 HA -0.09 0.04 0.26 -0.75 4.76 4.23 1fjvA1 ASN 183 HB2 -0.07 0.02 -0.19 -0.04 2.88 2.60 1fjvA1 ASN 183 HB3 -0.07 -0.01 0.14 -0.04 2.79 2.81 1fjvA1 ASN 183 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1fjvA1 ASN 183 HD22 -0.03 -0.03 -0.13 -0.04 7.74 7.50 1fjvA1 PRO 184 HA -0.47 0.06 0.11 -0.51 4.44 3.63 1fjvA1 PRO 184 HB2 -2.53 0.01 -0.14 -0.04 2.28 -0.42 1fjvA1 PRO 184 HB3 -0.99 0.02 -0.30 -0.04 2.02 0.71 1fjvA1 PRO 184 HG2 -0.35 0.02 0.00 -0.04 2.03 1.67 1fjvA1 PRO 184 HG3 -0.29 0.08 0.02 -0.04 2.03 1.80 1fjvA1 PRO 184 HD2 -0.15 0.10 0.05 -0.04 3.68 3.64 1fjvA1 PRO 184 HD3 -0.18 0.03 -0.34 -0.04 3.65 3.12 1fjvA1 ASP 185 H -0.53 0.26 0.24 -0.55 8.40 7.83 1fjvA1 ASP 185 HA -0.06 0.18 0.54 -0.75 4.63 4.53 1fjvA1 ASP 185 HB2 0.06 -0.17 0.15 -0.04 2.71 2.71 1fjvA1 ASP 185 HB3 -0.03 0.22 -0.02 -0.04 2.70 2.82 1fjvA1 TRP 186 H 0.31 0.18 0.07 -0.55 7.97 7.98 1fjvA1 TRP 186 HA 0.13 0.27 0.90 -0.75 4.62 5.17 1fjvA1 TRP 186 HB2 0.04 -0.01 0.09 -0.04 3.23 3.32 1fjvA1 TRP 186 HB3 0.07 -0.08 0.18 -0.04 3.23 3.36 1fjvA1 TRP 186 HD1 0.26 0.01 -0.06 -0.04 7.22 7.39 1fjvA1 TRP 186 HE1 0.15 0.04 -0.09 -0.04 10.20 10.26 1fjvA1 TRP 186 HE3 0.12 -0.06 -0.03 -0.04 7.59 7.57 1fjvA1 TRP 186 HZ2 -0.31 -0.02 -0.08 -0.04 7.44 6.98 1fjvA1 TRP 186 HZ3 -0.07 0.00 -0.13 -0.04 7.13 6.89 1fjvA1 TRP 186 HH2 -0.19 -0.02 -0.09 -0.04 7.19 6.85 1fjvA1 GLU 187 H 0.05 0.13 -0.20 -0.55 8.60 8.03 1fjvA1 GLU 187 HA 0.11 0.10 1.02 -0.75 4.29 4.77 1fjvA1 GLU 187 HB2 0.04 -0.04 -0.06 -0.04 2.09 1.99 1fjvA1 GLU 187 HB3 0.07 0.06 -0.02 -0.04 1.99 2.06 1fjvA1 GLU 187 HG2 0.10 -0.18 -0.14 -0.04 2.34 2.08 1fjvA1 GLU 187 HG3 0.08 0.12 -0.10 -0.04 2.34 2.40 1fjvA1 ILE 188 H 0.02 0.70 0.29 -0.55 8.25 8.72 1fjvA1 ILE 188 HA -0.00 0.20 1.04 -0.75 4.18 4.66 1fjvA1 ILE 188 HB -0.02 -0.06 0.07 -0.04 1.89 1.84 1fjvA1 ILE 188 HG12 0.06 -0.06 -0.43 -0.04 1.49 1.03 1fjvA1 ILE 188 HG13 0.07 0.04 -0.18 -0.04 1.21 1.09 1fjvA1 ILE 188 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 1fjvA1 ILE 188 HD13 0.06 0.05 -0.14 -0.04 0.88 0.81 1fjvA1 GLY 189 H -0.01 0.15 0.06 -0.55 8.43 8.08 1fjvA1 GLY 189 HA2 0.05 -0.02 0.20 -0.51 4.01 3.72 1fjvA1 GLY 189 HA3 0.02 0.17 0.43 -0.51 4.01 4.12 1fjvA1 GLU 190 H 0.00 0.09 -0.19 -0.55 8.60 7.96 1fjvA1 GLU 190 HA 0.06 0.16 -0.19 -0.75 4.29 3.57 1fjvA1 GLU 190 HB2 0.04 0.20 0.06 -0.04 2.09 2.34 1fjvA1 GLU 190 HB3 0.03 -0.08 -0.04 -0.04 1.99 1.86 1fjvA1 GLU 190 HG2 -0.00 0.07 -0.23 -0.04 2.34 2.14 1fjvA1 GLU 190 HG3 -0.00 0.07 -0.08 -0.04 2.34 2.29 1fjvA1 ASP 191 H 0.02 -0.10 -0.17 -0.55 8.40 7.61 1fjvA1 ASP 191 HA 0.03 0.21 0.50 -0.75 4.63 4.60 1fjvA1 ASP 191 HB2 0.01 -0.17 -0.01 -0.04 2.71 2.50 1fjvA1 ASP 191 HB3 0.03 0.08 0.02 -0.04 2.70 2.78 1fjvA1 VAL 192 H 0.12 0.30 -0.17 -0.55 8.24 7.93 1fjvA1 VAL 192 HA 0.11 0.30 0.96 -0.75 4.13 4.75 1fjvA1 VAL 192 HB 0.24 0.06 -0.03 -0.04 2.12 2.36 1fjvA1 VAL 192 HG13 0.09 -0.03 -0.37 -0.04 0.97 0.62 1fjvA1 VAL 192 HG23 0.27 -0.03 -0.08 -0.04 0.95 1.07 1fjvA1 TYR 193 H 0.15 0.24 -0.13 -0.55 8.29 8.00 1fjvA1 TYR 193 HA -0.46 0.13 0.58 -0.75 4.56 4.05 1fjvA1 TYR 193 HB2 -0.12 -0.09 -0.00 -0.04 3.06 2.81 1fjvA1 TYR 193 HB3 -0.13 0.05 -0.12 -0.04 2.98 2.75 1fjvA1 TYR 193 HD2 -0.82 -0.02 -0.20 -0.04 7.15 6.07 1fjvA1 TYR 193 HE2 -0.34 -0.01 -0.06 -0.04 6.85 6.39 1fjvA1 THR 194 H -0.73 0.79 0.22 -0.55 8.28 8.01 1fjvA1 THR 194 HA -0.33 0.28 0.25 -0.75 4.39 3.84 1fjvA1 THR 194 HB -0.30 -0.07 0.05 -0.04 4.32 3.96 1fjvA1 THR 194 HG23 -0.96 -0.01 0.07 -0.04 1.22 0.27 1fjvA1 PRO 195 HA -0.03 0.11 0.08 -0.51 4.44 4.09 1fjvA1 PRO 195 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 1fjvA1 PRO 195 HB3 0.00 0.00 -0.05 -0.04 2.02 1.94 1fjvA1 PRO 195 HG2 -0.03 0.10 -0.06 -0.04 2.03 2.00 1fjvA1 PRO 195 HG3 0.00 -0.02 -0.25 -0.04 2.03 1.73 1fjvA1 PRO 195 HD2 -0.13 0.29 -0.30 -0.04 3.68 3.50 1fjvA1 PRO 195 HD3 -0.07 0.05 -0.44 -0.04 3.65 3.15 1fjvA1 GLY 196 H -0.08 0.06 -0.43 -0.55 8.43 7.43 1fjvA1 GLY 196 HA2 -0.03 0.07 0.42 -0.51 4.01 3.96 1fjvA1 GLY 196 HA3 -0.05 -0.06 0.25 -0.51 4.01 3.65 1fjvA1 ILE 197 H -0.07 0.73 -0.17 -0.55 8.25 8.19 1fjvA1 ILE 197 HA -0.03 0.13 0.92 -0.75 4.18 4.44 1fjvA1 ILE 197 HB -0.10 0.04 0.09 -0.04 1.89 1.88 1fjvA1 ILE 197 HG12 -0.04 0.02 -0.04 -0.04 1.49 1.38 1fjvA1 ILE 197 HG13 -0.07 -0.08 -0.49 -0.04 1.21 0.53 1fjvA1 ILE 197 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1fjvA1 ILE 197 HD13 -0.10 -0.02 -0.06 -0.04 0.88 0.67 1fjvA1 SER 198 H -0.00 0.08 0.08 -0.55 8.46 8.07 1fjvA1 SER 198 HA 0.00 0.21 0.78 -0.75 4.49 4.73 1fjvA1 SER 198 HB2 0.00 -0.03 0.07 -0.04 3.95 3.96 1fjvA1 SER 198 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1fjvA1 GLY 199 H 0.02 0.15 0.15 -0.55 8.43 8.21 1fjvA1 GLY 199 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 1fjvA1 GLY 199 HA3 0.04 0.08 0.31 -0.51 4.01 3.92 1fjvA1 ASP 200 H 0.07 0.19 -0.34 -0.55 8.40 7.77 1fjvA1 ASP 200 HA 0.22 0.21 0.94 -0.75 4.63 5.25 1fjvA1 ASP 200 HB2 0.20 -0.05 0.12 -0.04 2.71 2.94 1fjvA1 ASP 200 HB3 0.14 0.03 -0.04 -0.04 2.70 2.80 1fjvA1 SER 201 H -0.05 0.41 0.15 -0.55 8.46 8.42 1fjvA1 SER 201 HA -0.01 0.09 0.29 -0.75 4.49 4.10 1fjvA1 SER 201 HB2 -0.05 -0.04 0.01 -0.04 3.95 3.83 1fjvA1 SER 201 HB3 0.05 0.13 -0.27 -0.04 3.93 3.80 1fjvA1 LEU 202 H -0.34 0.40 0.28 -0.55 8.37 8.17 1fjvA1 LEU 202 HA -0.90 0.11 0.54 -0.75 4.35 3.35 1fjvA1 LEU 202 HB2 -0.32 -0.01 0.18 -0.04 1.64 1.44 1fjvA1 LEU 202 HB3 -0.21 -0.02 -0.13 -0.04 1.64 1.24 1fjvA1 LEU 202 HG -0.19 0.01 -0.04 -0.04 1.64 1.38 1fjvA1 LEU 202 HD13 -0.52 0.01 0.01 -0.04 0.93 0.39 1fjvA1 LEU 202 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1fjvA1 ARG 203 H -0.15 0.20 0.19 -0.55 8.46 8.16 1fjvA1 ARG 203 HA 0.05 0.25 0.47 -0.75 4.34 4.36 1fjvA1 ARG 203 HB2 0.02 -0.12 -0.12 -0.04 1.90 1.63 1fjvA1 ARG 203 HB3 0.08 0.03 -0.19 -0.04 1.80 1.67 1fjvA1 ARG 203 HG2 0.04 0.10 0.08 -0.04 1.67 1.86 1fjvA1 ARG 203 HG3 -0.03 -0.01 -0.25 -0.04 1.67 1.34 1fjvA1 ARG 203 HD2 0.10 -0.01 -0.11 -0.04 3.22 3.15 1fjvA1 ARG 203 HD3 0.11 0.13 -0.02 -0.04 3.22 3.40 1fjvA1 SER 204 H 0.18 0.32 0.07 -0.55 8.46 8.49 1fjvA1 SER 204 HA 0.13 0.14 0.99 -0.75 4.49 4.99 1fjvA1 SER 204 HB2 0.15 0.07 -0.19 -0.04 3.95 3.94 1fjvA1 SER 204 HB3 0.03 0.14 -0.24 -0.04 3.93 3.82 1fjvA1 MET 205 H 0.13 0.77 0.31 -0.55 8.47 9.14 1fjvA1 MET 205 HA 0.04 0.09 0.54 -0.75 4.52 4.44 1fjvA1 MET 205 HB2 0.40 0.05 0.12 -0.04 2.15 2.68 1fjvA1 MET 205 HB3 0.22 0.08 -0.01 -0.04 2.03 2.28 1fjvA1 MET 205 HG2 0.12 -0.04 -0.15 -0.04 2.63 2.52 1fjvA1 MET 205 HG3 0.16 -0.03 -0.18 -0.04 2.56 2.46 1fjvA1 MET 205 HE3 0.18 -0.00 -0.07 -0.04 2.10 2.16 1fjvA1 SER 206 H -0.11 0.08 -0.02 -0.55 8.46 7.87 1fjvA1 SER 206 HA -1.42 0.16 0.38 -0.75 4.49 2.85 1fjvA1 SER 206 HB2 -0.97 0.07 0.06 -0.04 3.95 3.07 1fjvA1 SER 206 HB3 -0.72 -0.04 0.07 -0.04 3.93 3.20 1fjvA1 ASP 207 H -0.15 -0.04 -0.48 -0.55 8.40 7.18 1fjvA1 ASP 207 HA -0.14 0.24 0.71 -0.75 4.63 4.68 1fjvA1 ASP 207 HB2 -0.15 0.11 -0.28 -0.04 2.71 2.34 1fjvA1 ASP 207 HB3 -0.14 -0.05 0.06 -0.04 2.70 2.53 1fjvA1 PRO 208 HA 0.04 0.02 0.33 -0.51 4.44 4.33 1fjvA1 PRO 208 HB2 0.06 0.19 -0.24 -0.04 2.28 2.25 1fjvA1 PRO 208 HB3 0.06 -0.07 0.08 -0.04 2.02 2.05 1fjvA1 PRO 208 HG2 0.01 0.16 0.07 -0.04 2.03 2.22 1fjvA1 PRO 208 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 1fjvA1 PRO 208 HD2 -0.05 0.10 0.05 -0.04 3.68 3.73 1fjvA1 PRO 208 HD3 -0.12 0.25 -0.43 -0.04 3.65 3.31 1fjvA1 ALA 209 H 0.00 0.11 -0.33 -0.55 8.40 7.63 1fjvA1 ALA 209 HA 0.04 0.17 0.25 -0.75 4.34 4.05 1fjvA1 ALA 209 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 1fjvA1 LYS 210 H -0.13 0.39 -0.33 -0.55 8.42 7.80 1fjvA1 LYS 210 HA -0.18 0.04 0.39 -0.75 4.32 3.81 1fjvA1 LYS 210 HB2 -0.24 -0.03 0.08 -0.04 1.87 1.64 1fjvA1 LYS 210 HB3 -0.30 0.30 0.14 -0.04 1.79 1.89 1fjvA1 LYS 210 HG2 -1.77 -0.01 -0.25 -0.04 1.46 -0.62 1fjvA1 LYS 210 HG3 -0.64 0.01 -0.07 -0.04 1.46 0.73 1fjvA1 LYS 210 HD2 -0.24 -0.02 -0.04 -0.04 1.69 1.34 1fjvA1 LYS 210 HD3 -0.36 -0.04 -0.10 -0.04 1.68 1.14 1fjvA1 LYS 210 HE2 -0.19 0.02 -0.02 -0.04 2.99 2.77 1fjvA1 LYS 210 HE3 -0.14 -0.02 -0.02 -0.04 2.99 2.77 1fjvA1 TYR 211 H -0.10 0.29 -0.25 -0.55 8.29 7.67 1fjvA1 TYR 211 HA 0.01 0.21 0.88 -0.75 4.56 4.91 1fjvA1 TYR 211 HB2 -0.00 -0.02 0.08 -0.04 3.06 3.07 1fjvA1 TYR 211 HB3 -0.01 0.02 0.18 -0.04 2.98 3.14 1fjvA1 TYR 211 HD2 -0.00 -0.05 -0.07 -0.04 7.15 6.99 1fjvA1 TYR 211 HE2 0.01 -0.05 -0.20 -0.04 6.85 6.57 1fjvA1 GLY 212 H 0.03 0.52 -0.30 -0.55 8.43 8.13 1fjvA1 GLY 212 HA2 0.05 0.02 0.29 -0.51 4.01 3.85 1fjvA1 GLY 212 HA3 0.06 0.06 0.54 -0.51 4.01 4.16 1fjvA1 ASP 213 H 0.08 0.34 -0.14 -0.55 8.40 8.13 1fjvA1 ASP 213 HA 0.07 0.12 0.67 -0.75 4.63 4.75 1fjvA1 ASP 213 HB2 0.09 -0.07 0.02 -0.04 2.71 2.71 1fjvA1 ASP 213 HB3 0.09 0.12 0.10 -0.04 2.70 2.97 1fjvA1 PRO 214 HA 0.12 0.07 0.20 -0.51 4.44 4.31 1fjvA1 PRO 214 HB2 0.14 -0.04 -0.22 -0.04 2.28 2.11 1fjvA1 PRO 214 HB3 0.11 0.37 -0.11 -0.04 2.02 2.35 1fjvA1 PRO 214 HG2 0.14 -0.06 -0.03 -0.04 2.03 2.03 1fjvA1 PRO 214 HG3 0.13 -0.09 -0.04 -0.04 2.03 1.99 1fjvA1 PRO 214 HD2 0.10 0.24 0.18 -0.04 3.68 4.16 1fjvA1 PRO 214 HD3 0.09 0.18 0.18 -0.04 3.65 4.06 1fjvA1 ASP 215 H 0.20 0.14 0.10 -0.55 8.40 8.29 1fjvA1 ASP 215 HA 0.15 0.24 0.73 -0.75 4.63 5.00 1fjvA1 ASP 215 HB2 0.21 0.06 0.16 -0.04 2.71 3.10 1fjvA1 ASP 215 HB3 0.13 -0.06 -0.07 -0.04 2.70 2.66 1fjvA1 HIS 216 H 0.21 0.17 -0.05 -0.55 8.41 8.20 1fjvA1 HIS 216 HA 0.14 0.29 0.66 -0.75 4.63 4.97 1fjvA1 HIS 216 HB2 -0.11 0.13 -0.25 -0.04 3.26 3.00 1fjvA1 HIS 216 HB3 -0.13 -0.12 -0.06 -0.04 3.20 2.85 1fjvA1 HIS 216 HD2 -0.25 0.28 0.07 -0.04 6.97 7.03 1fjvA1 HIS 216 HE1 -0.04 0.02 0.00 -0.04 7.75 7.69 1fjvA1 TYR 217 H -0.37 0.86 0.27 -0.55 8.29 8.49 1fjvA1 TYR 217 HA 0.09 -0.01 0.28 -0.75 4.56 4.16 1fjvA1 TYR 217 HB2 -0.02 0.11 -0.00 -0.04 3.06 3.10 1fjvA1 TYR 217 HB3 -0.07 0.09 0.12 -0.04 2.98 3.08 1fjvA1 TYR 217 HD2 0.19 0.04 -0.01 -0.04 7.15 7.32 1fjvA1 TYR 217 HE2 -0.14 -0.03 0.03 -0.04 6.85 6.67 1fjvA1 SER 218 H 0.51 0.11 -0.23 -0.55 8.46 8.31 1fjvA1 SER 218 HA 0.01 0.11 0.48 -0.75 4.49 4.33 1fjvA1 SER 218 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 1fjvA1 SER 218 HB3 0.18 0.01 0.08 -0.04 3.93 4.16 1fjvA1 LYS 219 H 0.11 0.43 -0.37 -0.55 8.42 8.02 1fjvA1 LYS 219 HA 0.02 0.20 0.83 -0.75 4.32 4.62 1fjvA1 LYS 219 HB2 0.11 -0.07 0.05 -0.04 1.87 1.92 1fjvA1 LYS 219 HB3 0.07 0.00 0.13 -0.04 1.79 1.95 1fjvA1 LYS 219 HG2 0.02 0.08 -0.13 -0.04 1.46 1.39 1fjvA1 LYS 219 HG3 0.03 -0.09 -0.18 -0.04 1.46 1.18 1fjvA1 LYS 219 HD2 0.14 -0.12 -0.03 -0.04 1.69 1.63 1fjvA1 LYS 219 HD3 0.09 0.03 -0.03 -0.04 1.68 1.73 1fjvA1 LYS 219 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1fjvA1 LYS 219 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1fjvA1 ARG 220 H -0.09 0.35 -0.32 -0.55 8.46 7.85 1fjvA1 ARG 220 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 1fjvA1 ARG 220 HB2 -0.08 -0.03 0.06 -0.04 1.90 1.81 1fjvA1 ARG 220 HB3 -0.17 -0.01 0.13 -0.04 1.80 1.71 1fjvA1 ARG 220 HG2 -0.28 0.06 0.01 -0.04 1.67 1.41 1fjvA1 ARG 220 HG3 -0.22 -0.01 -0.34 -0.04 1.67 1.05 1fjvA1 ARG 220 HD2 -0.56 -0.09 0.02 -0.04 3.22 2.55 1fjvA1 ARG 220 HD3 -1.53 0.11 0.10 -0.04 3.22 1.87 1fjvA1 TYR 221 H 0.16 0.05 0.16 -0.55 8.29 8.11 1fjvA1 TYR 221 HA -0.02 0.09 0.59 -0.75 4.56 4.47 1fjvA1 TYR 221 HB2 0.02 0.09 0.10 -0.04 3.06 3.23 1fjvA1 TYR 221 HB3 0.01 -0.03 0.15 -0.04 2.98 3.07 1fjvA1 TYR 221 HD2 0.00 0.10 -0.17 -0.04 7.15 7.04 1fjvA1 TYR 221 HE2 0.01 0.10 -0.18 -0.04 6.85 6.73 1fjvA1 THR 222 H -0.47 0.12 0.17 -0.55 8.28 7.55 1fjvA1 THR 222 HA -0.28 0.27 1.00 -0.75 4.39 4.62 1fjvA1 THR 222 HB -0.18 -0.01 0.20 -0.04 4.32 4.29 1fjvA1 THR 222 HG23 -0.15 0.04 -0.12 -0.04 1.22 0.95 1fjvA1 GLY 223 H -1.85 -0.03 -0.06 -0.55 8.43 5.94 1fjvA1 GLY 223 HA2 -0.22 0.19 0.52 -0.51 4.01 3.99 1fjvA1 GLY 223 HA3 -0.30 -0.08 0.36 -0.51 4.01 3.49 1fjvA1 THR 224 H 0.08 0.05 0.19 -0.55 8.28 8.06 1fjvA1 THR 224 HA 0.05 0.25 0.76 -0.75 4.39 4.70 1fjvA1 THR 224 HB 0.04 0.00 0.06 -0.04 4.32 4.39 1fjvA1 THR 224 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 1fjvA1 GLN 225 H 0.29 0.01 0.07 -0.55 8.47 8.29 1fjvA1 GLN 225 HA 0.08 0.11 0.45 -0.75 4.36 4.24 1fjvA1 GLN 225 HB2 -0.01 0.00 -0.01 -0.04 2.15 2.10 1fjvA1 GLN 225 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1fjvA1 GLN 225 HG2 0.14 -0.12 0.12 -0.04 2.40 2.49 1fjvA1 GLN 225 HG3 0.10 0.07 0.05 -0.04 2.39 2.57 1fjvA1 GLN 225 HE21 0.03 0.05 0.03 -0.04 6.97 7.03 1fjvA1 GLN 225 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 1fjvA1 ASP 226 H 0.05 0.21 0.19 -0.55 8.40 8.31 1fjvA1 ASP 226 HA 0.09 0.14 0.39 -0.75 4.63 4.49 1fjvA1 ASP 226 HB2 0.03 0.11 -0.01 -0.04 2.71 2.79 1fjvA1 ASP 226 HB3 0.01 0.04 -0.17 -0.04 2.70 2.55 1fjvA1 ASN 227 H 0.06 0.14 -0.07 -0.55 8.53 8.11 1fjvA1 ASN 227 HA 0.03 0.09 0.32 -0.75 4.76 4.46 1fjvA1 ASN 227 HB2 -0.06 -0.02 -0.38 -0.04 2.88 2.38 1fjvA1 ASN 227 HB3 -0.04 0.13 0.30 -0.04 2.79 3.14 1fjvA1 ASN 227 HD21 0.07 0.01 0.06 -0.04 7.03 7.12 1fjvA1 ASN 227 HD22 0.04 0.02 0.11 -0.04 7.74 7.87 1fjvA1 GLY 228 H 0.10 0.30 -0.58 -0.55 8.43 7.70 1fjvA1 GLY 228 HA2 0.10 0.23 0.26 -0.51 4.01 4.09 1fjvA1 GLY 228 HA3 0.02 -0.03 0.66 -0.51 4.01 4.15 1fjvA1 GLY 229 H 0.13 0.33 -0.15 -0.55 8.43 8.19 1fjvA1 GLY 229 HA2 0.04 -0.07 0.25 -0.51 4.01 3.73 1fjvA1 GLY 229 HA3 0.26 0.09 0.31 -0.51 4.01 4.17 1fjvA1 VAL 230 H -0.06 0.63 0.00 -0.55 8.24 8.27 1fjvA1 VAL 230 HA -0.06 0.07 0.11 -0.75 4.13 3.49 1fjvA1 VAL 230 HB -0.44 0.11 -0.37 -0.04 2.12 1.37 1fjvA1 VAL 230 HG13 -0.32 0.08 -0.26 -0.04 0.97 0.43 1fjvA1 VAL 230 HG23 -0.69 0.02 -0.13 -0.04 0.95 0.11 1fjvA1 HIS 231 H 0.03 0.07 -0.16 -0.55 8.41 7.81 1fjvA1 HIS 231 HA 0.09 0.20 0.67 -0.75 4.63 4.84 1fjvA1 HIS 231 HB2 0.02 -0.03 -0.02 -0.04 3.26 3.20 1fjvA1 HIS 231 HB3 0.05 0.06 0.05 -0.04 3.20 3.31 1fjvA1 HIS 231 HD2 0.14 0.02 -0.04 -0.04 6.97 7.05 1fjvA1 HIS 231 HE1 0.21 0.02 -0.04 -0.04 7.75 7.89 1fjvA1 ILE 232 H 0.08 0.08 -0.42 -0.55 8.25 7.43 1fjvA1 ILE 232 HA 0.08 0.20 0.68 -0.75 4.18 4.38 1fjvA1 ILE 232 HB 0.03 -0.01 0.21 -0.04 1.89 2.09 1fjvA1 ILE 232 HG12 -0.04 0.13 -0.05 -0.04 1.49 1.49 1fjvA1 ILE 232 HG13 -0.00 -0.17 -0.11 -0.04 1.21 0.88 1fjvA1 ILE 232 HG23 0.03 0.02 0.02 -0.04 0.93 0.96 1fjvA1 ILE 232 HD13 -0.37 0.00 -0.03 -0.04 0.88 0.44 1fjvA1 ASN 233 H 0.12 0.74 0.22 -0.55 8.53 9.06 1fjvA1 ASN 233 HA 0.18 0.07 0.23 -0.75 4.76 4.48 1fjvA1 ASN 233 HB2 0.17 0.15 0.13 -0.04 2.88 3.29 1fjvA1 ASN 233 HB3 0.33 -0.06 0.13 -0.04 2.79 3.14 1fjvA1 ASN 233 HD21 0.08 0.44 0.20 -0.04 7.03 7.71 1fjvA1 ASN 233 HD22 0.04 0.05 0.08 -0.04 7.74 7.88 1fjvA1 SER 234 H 0.13 0.21 -0.54 -0.55 8.46 7.71 1fjvA1 SER 234 HA 0.13 0.05 0.32 -0.75 4.49 4.23 1fjvA1 SER 234 HB2 0.10 -0.10 -0.03 -0.04 3.95 3.88 1fjvA1 SER 234 HB3 0.10 0.20 0.13 -0.04 3.93 4.32 1fjvA1 GLY 235 H 0.11 0.52 -0.32 -0.55 8.43 8.20 1fjvA1 GLY 235 HA2 0.06 -0.04 0.32 -0.51 4.01 3.85 1fjvA1 GLY 235 HA3 0.08 0.20 0.28 -0.51 4.01 4.06 1fjvA1 ILE 236 H 0.13 0.36 -0.35 -0.55 8.25 7.84 1fjvA1 ILE 236 HA 0.08 0.05 0.22 -0.75 4.18 3.77 1fjvA1 ILE 236 HB 0.20 0.09 0.03 -0.04 1.89 2.17 1fjvA1 ILE 236 HG12 0.19 -0.13 -0.45 -0.04 1.49 1.05 1fjvA1 ILE 236 HG13 0.18 0.07 -0.19 -0.04 1.21 1.23 1fjvA1 ILE 236 HG23 0.17 -0.01 -0.23 -0.04 0.93 0.82 1fjvA1 ILE 236 HD13 0.33 -0.01 -0.10 -0.04 0.88 1.06 1fjvA1 ILE 237 H -0.08 0.24 -0.16 -0.55 8.25 7.71 1fjvA1 ILE 237 HA -0.16 0.06 0.54 -0.75 4.18 3.86 1fjvA1 ILE 237 HB -0.07 0.11 0.08 -0.04 1.89 1.97 1fjvA1 ILE 237 HG12 -0.65 0.03 -0.03 -0.04 1.49 0.79 1fjvA1 ILE 237 HG13 -0.41 -0.01 -0.08 -0.04 1.21 0.67 1fjvA1 ILE 237 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.84 1fjvA1 ILE 237 HD13 -0.52 -0.01 -0.10 -0.04 0.88 0.22 1fjvA1 ASN 238 H -0.01 0.60 -0.07 -0.55 8.53 8.50 1fjvA1 ASN 238 HA -0.04 -0.01 0.41 -0.75 4.76 4.37 1fjvA1 ASN 238 HB2 0.03 0.10 0.11 -0.04 2.88 3.08 1fjvA1 ASN 238 HB3 0.05 -0.08 -0.01 -0.04 2.79 2.71 1fjvA1 ASN 238 HD21 0.10 -0.04 -0.16 -0.04 7.03 6.90 1fjvA1 ASN 238 HD22 0.08 0.02 -0.21 -0.04 7.74 7.58 1fjvA1 LYS 239 H -0.04 0.60 -0.16 -0.55 8.42 8.27 1fjvA1 LYS 239 HA -0.10 0.22 0.54 -0.75 4.32 4.22 1fjvA1 LYS 239 HB2 -0.08 0.01 0.16 -0.04 1.87 1.92 1fjvA1 LYS 239 HB3 -0.07 0.10 0.15 -0.04 1.79 1.93 1fjvA1 LYS 239 HG2 -0.47 0.06 0.02 -0.04 1.46 1.03 1fjvA1 LYS 239 HG3 -0.28 -0.07 -0.16 -0.04 1.46 0.90 1fjvA1 LYS 239 HD2 -0.25 0.09 0.08 -0.04 1.69 1.57 1fjvA1 LYS 239 HD3 -0.26 -0.10 0.01 -0.04 1.68 1.29 1fjvA1 LYS 239 HE2 -1.37 -0.05 0.01 -0.04 2.99 1.54 1fjvA1 LYS 239 HE3 -0.35 -0.06 -0.03 -0.04 2.99 2.51 1fjvA1 ALA 240 H -0.15 0.36 -0.25 -0.55 8.40 7.82 1fjvA1 ALA 240 HA -0.22 0.06 0.31 -0.75 4.34 3.74 1fjvA1 ALA 240 HB3 -0.55 0.01 0.01 -0.04 1.41 0.84 1fjvA1 ALA 241 H -0.17 0.62 -0.20 -0.55 8.40 8.10 1fjvA1 ALA 241 HA -0.16 0.00 0.45 -0.75 4.34 3.88 1fjvA1 ALA 241 HB3 -0.30 0.01 0.06 -0.04 1.41 1.15 1fjvA1 TYR 242 H -0.07 0.63 -0.19 -0.55 8.29 8.11 1fjvA1 TYR 242 HA -0.85 -0.07 0.28 -0.75 4.56 3.17 1fjvA1 TYR 242 HB2 -0.35 -0.09 -0.08 -0.04 3.06 2.50 1fjvA1 TYR 242 HB3 -0.31 0.24 0.14 -0.04 2.98 3.01 1fjvA1 TYR 242 HD2 -1.09 0.02 -0.11 -0.04 7.15 5.92 1fjvA1 TYR 242 HE2 -0.55 0.01 -0.03 -0.04 6.85 6.23 1fjvA1 LEU 243 H -0.15 0.62 -0.19 -0.55 8.37 8.11 1fjvA1 LEU 243 HA -0.35 0.07 0.31 -0.75 4.35 3.63 1fjvA1 LEU 243 HB2 -0.14 0.11 0.10 -0.04 1.64 1.67 1fjvA1 LEU 243 HB3 -0.11 -0.07 -0.09 -0.04 1.64 1.34 1fjvA1 LEU 243 HG -0.06 0.12 -0.02 -0.04 1.64 1.64 1fjvA1 LEU 243 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 1fjvA1 LEU 243 HD23 -0.04 0.02 -0.29 -0.04 0.89 0.54 1fjvA1 ILE 244 H -0.18 0.57 -0.17 -0.55 8.25 7.92 1fjvA1 ILE 244 HA -0.09 0.06 0.24 -0.75 4.18 3.63 1fjvA1 ILE 244 HB -0.04 0.07 0.10 -0.04 1.89 1.98 1fjvA1 ILE 244 HG12 0.01 0.00 -0.08 -0.04 1.49 1.37 1fjvA1 ILE 244 HG13 -0.10 0.21 0.07 -0.04 1.21 1.35 1fjvA1 ILE 244 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.71 1fjvA1 ILE 244 HD13 0.16 -0.03 -0.05 -0.04 0.88 0.92 1fjvA1 SER 245 H -0.25 0.55 -0.23 -0.55 8.46 7.98 1fjvA1 SER 245 HA -0.11 -0.03 0.54 -0.75 4.49 4.13 1fjvA1 SER 245 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.90 1fjvA1 SER 245 HB3 -0.50 0.13 0.07 -0.04 3.93 3.59 1fjvA1 GLN 246 H -0.66 0.78 0.06 -0.55 8.47 8.11 1fjvA1 GLN 246 HA -0.29 0.07 0.81 -0.75 4.36 4.18 1fjvA1 GLN 246 HB2 -1.43 0.16 0.06 -0.04 2.15 0.90 1fjvA1 GLN 246 HB3 -0.52 -0.04 0.09 -0.04 2.02 1.52 1fjvA1 GLN 246 HG2 -1.33 0.00 0.01 -0.04 2.40 1.04 1fjvA1 GLN 246 HG3 -0.93 -0.05 -0.01 -0.04 2.39 1.36 1fjvA1 GLN 246 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.94 1fjvA1 GLN 246 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 1fjvA1 GLY 247 H -0.33 0.54 0.03 -0.55 8.43 8.12 1fjvA1 GLY 247 HA2 -0.14 0.09 0.19 -0.51 4.01 3.64 1fjvA1 GLY 247 HA3 -0.13 -0.07 0.54 -0.51 4.01 3.83 1fjvA1 GLY 248 H -0.06 0.47 0.37 -0.55 8.43 8.66 1fjvA1 GLY 248 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 1fjvA1 GLY 248 HA3 -0.02 0.18 0.64 -0.51 4.01 4.31 1fjvA1 THR 249 H 0.01 0.21 0.14 -0.55 8.28 8.09 1fjvA1 THR 249 HA 0.04 0.40 0.88 -0.75 4.39 4.95 1fjvA1 THR 249 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 1fjvA1 THR 249 HG23 0.01 -0.03 -0.40 -0.04 1.22 0.77 1fjvA1 HIS 250 H 0.12 0.71 0.17 -0.55 8.41 8.87 1fjvA1 HIS 250 HA -0.08 0.08 0.82 -0.75 4.63 4.70 1fjvA1 HIS 250 HB2 0.01 0.02 -0.21 -0.04 3.26 3.05 1fjvA1 HIS 250 HB3 0.07 0.06 0.07 -0.04 3.20 3.35 1fjvA1 HIS 250 HD2 0.21 0.05 -0.26 -0.04 6.97 6.94 1fjvA1 HIS 250 HE1 0.05 -0.11 0.04 -0.04 7.75 7.68 1fjvA1 TYR 251 H -0.54 0.16 0.12 -0.55 8.29 7.48 1fjvA1 TYR 251 HA -0.14 0.01 0.33 -0.75 4.56 4.01 1fjvA1 TYR 251 HB2 -0.12 0.24 0.03 -0.04 3.06 3.17 1fjvA1 TYR 251 HB3 -0.13 -0.01 0.22 -0.04 2.98 3.02 1fjvA1 TYR 251 HD2 -0.48 0.08 -0.02 -0.04 7.15 6.69 1fjvA1 TYR 251 HE2 -0.09 0.03 -0.06 -0.04 6.85 6.69 1fjvA1 GLY 252 H -0.02 0.03 -0.37 -0.55 8.43 7.52 1fjvA1 GLY 252 HA2 0.01 -0.04 0.19 -0.51 4.01 3.66 1fjvA1 GLY 252 HA3 0.03 0.10 0.42 -0.51 4.01 4.04 1fjvA1 VAL 253 H 0.07 0.59 -0.32 -0.55 8.24 8.03 1fjvA1 VAL 253 HA 0.04 0.14 0.83 -0.75 4.13 4.39 1fjvA1 VAL 253 HB 0.10 0.07 0.11 -0.04 2.12 2.36 1fjvA1 VAL 253 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.82 1fjvA1 VAL 253 HG23 0.08 0.04 -0.15 -0.04 0.95 0.87 1fjvA1 SER 254 H 0.02 0.15 0.18 -0.55 8.46 8.27 1fjvA1 SER 254 HA 0.02 0.16 0.58 -0.75 4.49 4.49 1fjvA1 SER 254 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1fjvA1 SER 254 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.81 1fjvA1 VAL 255 H -0.01 0.60 0.32 -0.55 8.24 8.59 1fjvA1 VAL 255 HA -0.01 0.11 0.86 -0.75 4.13 4.34 1fjvA1 VAL 255 HB -0.06 -0.05 0.07 -0.04 2.12 2.04 1fjvA1 VAL 255 HG13 -0.06 0.01 -0.25 -0.04 0.97 0.63 1fjvA1 VAL 255 HG23 -0.00 0.01 -0.35 -0.04 0.95 0.56 1fjvA1 VAL 256 H -0.03 0.16 0.10 -0.55 8.24 7.91 1fjvA1 VAL 256 HA -0.05 0.07 0.87 -0.75 4.13 4.27 1fjvA1 VAL 256 HB -0.03 -0.03 0.12 -0.04 2.12 2.14 1fjvA1 VAL 256 HG13 -0.04 0.04 -0.10 -0.04 0.97 0.83 1fjvA1 VAL 256 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1fjvA1 GLY 257 H -0.09 0.10 0.04 -0.55 8.43 7.94 1fjvA1 GLY 257 HA2 -0.13 0.25 0.18 -0.51 4.01 3.80 1fjvA1 GLY 257 HA3 -0.14 0.05 -0.18 -0.51 4.01 3.23 1fjvA1 ILE 258 H -0.09 0.66 0.41 -0.55 8.25 8.67 1fjvA1 ILE 258 HA -0.08 0.17 0.96 -0.75 4.18 4.48 1fjvA1 ILE 258 HB -0.12 -0.10 0.14 -0.04 1.89 1.76 1fjvA1 ILE 258 HG12 -0.05 0.24 0.06 -0.04 1.49 1.69 1fjvA1 ILE 258 HG13 -0.05 0.02 -0.19 -0.04 1.21 0.96 1fjvA1 ILE 258 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.66 1fjvA1 ILE 258 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.67 1fjvA1 GLY 259 H -0.09 0.43 0.34 -0.55 8.43 8.56 1fjvA1 GLY 259 HA2 -0.05 0.13 0.42 -0.51 4.01 3.99 1fjvA1 GLY 259 HA3 -0.04 0.12 0.56 -0.51 4.01 4.14 1fjvA1 ARG 260 H -0.04 0.20 0.18 -0.55 8.46 8.24 1fjvA1 ARG 260 HA 0.04 0.07 -0.08 -0.75 4.34 3.62 1fjvA1 ARG 260 HB2 -0.11 0.01 0.09 -0.04 1.90 1.85 1fjvA1 ARG 260 HB3 -0.12 0.04 -0.10 -0.04 1.80 1.58 1fjvA1 ARG 260 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.59 1fjvA1 ARG 260 HG3 -0.09 -0.00 0.03 -0.04 1.67 1.57 1fjvA1 ARG 260 HD2 -1.20 0.01 -0.05 -0.04 3.22 1.93 1fjvA1 ARG 260 HD3 -1.50 0.03 -0.04 -0.04 3.22 1.67 1fjvA1 ASP 261 H 0.00 0.11 0.05 -0.55 8.40 8.01 1fjvA1 ASP 261 HA 0.06 0.11 0.56 -0.75 4.63 4.61 1fjvA1 ASP 261 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1fjvA1 ASP 261 HB3 0.04 0.09 -0.02 -0.04 2.70 2.76 1fjvA1 LYS 262 H 0.03 0.21 -0.19 -0.55 8.42 7.92 1fjvA1 LYS 262 HA 0.18 0.07 0.52 -0.75 4.32 4.34 1fjvA1 LYS 262 HB2 -0.03 0.17 -0.04 -0.04 1.87 1.93 1fjvA1 LYS 262 HB3 -0.04 -0.03 -0.04 -0.04 1.79 1.64 1fjvA1 LYS 262 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 1fjvA1 LYS 262 HG3 0.01 -0.08 0.01 -0.04 1.46 1.36 1fjvA1 LYS 262 HD2 -0.12 0.28 0.10 -0.04 1.69 1.91 1fjvA1 LYS 262 HD3 -0.36 -0.07 0.03 -0.04 1.68 1.23 1fjvA1 LYS 262 HE2 -0.15 0.00 0.02 -0.04 2.99 2.82 1fjvA1 LYS 262 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.92 1fjvA1 LEU 263 H 0.06 0.47 -0.17 -0.55 8.37 8.18 1fjvA1 LEU 263 HA 0.18 0.03 0.41 -0.75 4.35 4.21 1fjvA1 LEU 263 HB2 0.04 0.02 -0.03 -0.04 1.64 1.63 1fjvA1 LEU 263 HB3 0.05 0.12 0.07 -0.04 1.64 1.83 1fjvA1 LEU 263 HG -0.07 -0.02 -0.43 -0.04 1.64 1.08 1fjvA1 LEU 263 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1fjvA1 LEU 263 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.77 1fjvA1 GLY 264 H 0.13 0.64 -0.16 -0.55 8.43 8.49 1fjvA1 GLY 264 HA2 0.19 -0.05 0.44 -0.51 4.01 4.08 1fjvA1 GLY 264 HA3 0.32 0.08 0.26 -0.51 4.01 4.15 1fjvA1 LYS 265 H 0.24 0.43 -0.14 -0.55 8.42 8.40 1fjvA1 LYS 265 HA 0.35 0.07 0.45 -0.75 4.32 4.44 1fjvA1 LYS 265 HB2 0.25 0.02 0.16 -0.04 1.87 2.26 1fjvA1 LYS 265 HB3 0.18 -0.01 -0.03 -0.04 1.79 1.89 1fjvA1 LYS 265 HG2 0.12 0.04 0.03 -0.04 1.46 1.61 1fjvA1 LYS 265 HG3 0.13 0.08 0.06 -0.04 1.46 1.69 1fjvA1 LYS 265 HD2 0.21 -0.05 -0.01 -0.04 1.69 1.79 1fjvA1 LYS 265 HD3 0.09 0.02 -0.00 -0.04 1.68 1.74 1fjvA1 LYS 265 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.92 1fjvA1 LYS 265 HE3 0.09 -0.05 -0.04 -0.04 2.99 2.95 1fjvA1 ILE 266 H 0.27 0.66 -0.10 -0.55 8.25 8.53 1fjvA1 ILE 266 HA 0.15 0.04 0.41 -0.75 4.18 4.02 1fjvA1 ILE 266 HB 0.26 0.07 0.11 -0.04 1.89 2.29 1fjvA1 ILE 266 HG12 0.26 -0.05 -0.07 -0.04 1.49 1.58 1fjvA1 ILE 266 HG13 0.32 0.11 0.05 -0.04 1.21 1.64 1fjvA1 ILE 266 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1fjvA1 ILE 266 HD13 0.18 -0.03 -0.10 -0.04 0.88 0.90 1fjvA1 PHE 267 H 0.49 0.60 -0.09 -0.55 8.34 8.79 1fjvA1 PHE 267 HA 0.16 0.01 0.58 -0.75 4.62 4.62 1fjvA1 PHE 267 HB2 0.09 0.18 0.11 -0.04 3.15 3.49 1fjvA1 PHE 267 HB3 0.24 -0.04 -0.05 -0.04 3.06 3.16 1fjvA1 PHE 267 HD2 0.10 0.08 0.01 -0.04 7.28 7.43 1fjvA1 PHE 267 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.35 1fjvA1 PHE 267 HZ 0.11 -0.01 -0.09 -0.04 7.32 7.29 1fjvA1 TYR 268 H 0.52 0.59 -0.21 -0.55 8.29 8.65 1fjvA1 TYR 268 HA 0.06 -0.01 0.43 -0.75 4.56 4.28 1fjvA1 TYR 268 HB2 -0.20 0.01 0.10 -0.04 3.06 2.93 1fjvA1 TYR 268 HB3 0.06 0.09 0.13 -0.04 2.98 3.21 1fjvA1 TYR 268 HD2 -0.29 -0.02 -0.11 -0.04 7.15 6.69 1fjvA1 TYR 268 HE2 -0.10 0.01 -0.06 -0.04 6.85 6.66 1fjvA1 ARG 269 H 0.22 0.52 -0.17 -0.55 8.46 8.47 1fjvA1 ARG 269 HA -0.04 0.06 0.42 -0.75 4.34 4.03 1fjvA1 ARG 269 HB2 0.11 0.08 0.12 -0.04 1.90 2.17 1fjvA1 ARG 269 HB3 0.10 0.08 0.15 -0.04 1.80 2.09 1fjvA1 ARG 269 HG2 0.14 -0.05 -0.18 -0.04 1.67 1.53 1fjvA1 ARG 269 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 1fjvA1 ARG 269 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 1fjvA1 ARG 269 HD3 0.06 0.06 0.03 -0.04 3.22 3.32 1fjvA1 ALA 270 H 0.05 0.54 -0.17 -0.55 8.40 8.26 1fjvA1 ALA 270 HA 0.19 0.01 0.34 -0.75 4.34 4.13 1fjvA1 ALA 270 HB3 -0.08 0.01 0.00 -0.04 1.41 1.29 1fjvA1 LEU 271 H 0.01 0.65 -0.22 -0.55 8.37 8.26 1fjvA1 LEU 271 HA 0.01 -0.07 0.37 -0.75 4.35 3.89 1fjvA1 LEU 271 HB2 0.10 -0.01 0.11 -0.04 1.64 1.80 1fjvA1 LEU 271 HB3 -0.17 0.17 0.16 -0.04 1.64 1.75 1fjvA1 LEU 271 HG -0.11 0.01 -0.20 -0.04 1.64 1.30 1fjvA1 LEU 271 HD13 0.05 -0.04 0.03 -0.04 0.93 0.93 1fjvA1 LEU 271 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.65 1fjvA1 THR 272 H -0.28 0.55 -0.13 -0.55 8.28 7.87 1fjvA1 THR 272 HA -0.19 0.09 0.57 -0.75 4.39 4.10 1fjvA1 THR 272 HB -0.25 -0.01 0.10 -0.04 4.32 4.11 1fjvA1 THR 272 HG23 -0.75 -0.01 -0.02 -0.04 1.22 0.40 1fjvA1 GLN 273 H -0.20 0.32 -0.14 -0.55 8.47 7.90 1fjvA1 GLN 273 HA -0.24 0.27 1.15 -0.75 4.36 4.79 1fjvA1 GLN 273 HB2 -0.83 0.02 -0.03 -0.04 2.15 1.26 1fjvA1 GLN 273 HB3 -0.70 -0.08 0.03 -0.04 2.02 1.23 1fjvA1 GLN 273 HG2 -0.22 -0.07 -0.25 -0.04 2.40 1.82 1fjvA1 GLN 273 HG3 -0.24 -0.06 -0.02 -0.04 2.39 2.02 1fjvA1 GLN 273 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.80 1fjvA1 GLN 273 HE22 -0.08 -0.01 -0.05 -0.04 7.69 7.51 1fjvA1 TYR 274 H -0.05 0.35 0.15 -0.55 8.29 8.19 1fjvA1 TYR 274 HA -0.03 0.24 1.07 -0.75 4.56 5.08 1fjvA1 TYR 274 HB2 -0.06 0.01 0.11 -0.04 3.06 3.09 1fjvA1 TYR 274 HB3 -0.05 -0.11 0.05 -0.04 2.98 2.84 1fjvA1 TYR 274 HD2 -0.05 0.00 -0.04 -0.04 7.15 7.03 1fjvA1 TYR 274 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.64 1fjvA1 LEU 275 H 0.03 0.36 0.18 -0.55 8.37 8.39 1fjvA1 LEU 275 HA 0.04 -0.02 0.68 -0.75 4.35 4.30 1fjvA1 LEU 275 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 1fjvA1 LEU 275 HB3 0.04 -0.01 0.03 -0.04 1.64 1.67 1fjvA1 LEU 275 HG 0.04 0.09 -0.16 -0.04 1.64 1.57 1fjvA1 LEU 275 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1fjvA1 LEU 275 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.75 1fjvA1 THR 276 H 0.03 -0.03 0.20 -0.55 8.28 7.93 1fjvA1 THR 276 HA 0.01 0.41 0.86 -0.75 4.39 4.92 1fjvA1 THR 276 HB 0.01 0.06 0.13 -0.04 4.32 4.48 1fjvA1 THR 276 HG23 0.02 0.05 -0.19 -0.04 1.22 1.06 1fjvA1 PRO 277 HA 0.04 0.10 -0.14 -0.51 4.44 3.92 1fjvA1 PRO 277 HB2 0.02 -0.10 0.03 -0.04 2.28 2.19 1fjvA1 PRO 277 HB3 0.02 0.13 0.11 -0.04 2.02 2.24 1fjvA1 PRO 277 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 1fjvA1 PRO 277 HG3 0.01 0.26 0.15 -0.04 2.03 2.41 1fjvA1 PRO 277 HD2 0.01 -0.02 0.20 -0.04 3.68 3.83 1fjvA1 PRO 277 HD3 0.01 0.28 0.27 -0.04 3.65 4.17 1fjvA1 THR 278 H 0.02 0.10 -0.28 -0.55 8.28 7.58 1fjvA1 THR 278 HA 0.03 0.20 0.91 -0.75 4.39 4.77 1fjvA1 THR 278 HB 0.01 -0.04 0.15 -0.04 4.32 4.41 1fjvA1 THR 278 HG23 0.01 0.01 -0.09 -0.04 1.22 1.12 1fjvA1 SER 279 H 0.04 0.45 -0.23 -0.55 8.46 8.18 1fjvA1 SER 279 HA 0.03 -0.03 0.31 -0.75 4.49 4.05 1fjvA1 SER 279 HB2 0.06 0.10 0.10 -0.04 3.95 4.18 1fjvA1 SER 279 HB3 0.05 -0.00 -0.03 -0.04 3.93 3.90 1fjvA1 ASN 280 H 0.04 0.03 0.21 -0.55 8.53 8.26 1fjvA1 ASN 280 HA 0.10 0.23 0.79 -0.75 4.76 5.12 1fjvA1 ASN 280 HB2 -0.00 -0.11 0.24 -0.04 2.88 2.97 1fjvA1 ASN 280 HB3 0.01 0.17 0.11 -0.04 2.79 3.03 1fjvA1 ASN 280 HD21 -0.00 0.05 0.04 -0.04 7.03 7.07 1fjvA1 ASN 280 HD22 -0.00 0.08 0.07 -0.04 7.74 7.85 1fjvA1 PHE 281 H 0.15 0.19 0.16 -0.55 8.34 8.29 1fjvA1 PHE 281 HA 0.04 0.14 0.29 -0.75 4.62 4.32 1fjvA1 PHE 281 HB2 -0.06 -0.03 0.14 -0.04 3.15 3.15 1fjvA1 PHE 281 HB3 -0.05 0.06 -0.07 -0.04 3.06 2.97 1fjvA1 PHE 281 HD2 0.14 -0.02 -0.07 -0.04 7.28 7.29 1fjvA1 PHE 281 HE2 0.17 0.06 -0.02 -0.04 7.38 7.56 1fjvA1 PHE 281 HZ 0.12 0.05 -0.11 -0.04 7.32 7.34 1fjvA1 SER 282 H 0.04 0.10 -0.07 -0.55 8.46 7.98 1fjvA1 SER 282 HA -0.11 0.09 0.53 -0.75 4.49 4.25 1fjvA1 SER 282 HB2 -0.08 -0.01 0.09 -0.04 3.95 3.92 1fjvA1 SER 282 HB3 -0.04 -0.00 0.06 -0.04 3.93 3.91 1fjvA1 GLN 283 H -0.00 0.05 -0.34 -0.55 8.47 7.63 1fjvA1 GLN 283 HA -0.07 0.11 0.48 -0.75 4.36 4.12 1fjvA1 GLN 283 HB2 0.01 -0.06 0.17 -0.04 2.15 2.23 1fjvA1 GLN 283 HB3 -0.02 0.11 0.08 -0.04 2.02 2.15 1fjvA1 GLN 283 HG2 -0.03 0.10 0.01 -0.04 2.40 2.45 1fjvA1 GLN 283 HG3 -0.02 -0.11 -0.02 -0.04 2.39 2.19 1fjvA1 GLN 283 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.96 1fjvA1 GLN 283 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 1fjvA1 LEU 284 H -0.01 0.36 -0.16 -0.55 8.37 8.02 1fjvA1 LEU 284 HA -0.06 0.06 0.26 -0.75 4.35 3.86 1fjvA1 LEU 284 HB2 0.07 0.01 0.01 -0.04 1.64 1.68 1fjvA1 LEU 284 HB3 -0.00 0.08 0.13 -0.04 1.64 1.81 1fjvA1 LEU 284 HG 0.01 0.00 -0.30 -0.04 1.64 1.31 1fjvA1 LEU 284 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 1fjvA1 LEU 284 HD23 0.24 -0.01 -0.06 -0.04 0.89 1.02 1fjvA1 ARG 285 H -0.31 0.49 -0.22 -0.55 8.46 7.86 1fjvA1 ARG 285 HA -1.30 0.02 0.39 -0.75 4.34 2.69 1fjvA1 ARG 285 HB2 -0.88 -0.03 0.04 -0.04 1.90 0.99 1fjvA1 ARG 285 HB3 -0.36 0.11 0.11 -0.04 1.80 1.62 1fjvA1 ARG 285 HG2 -0.31 -0.01 -0.36 -0.04 1.67 0.96 1fjvA1 ARG 285 HG3 -0.59 -0.03 -0.01 -0.04 1.67 0.99 1fjvA1 ARG 285 HD2 -0.11 0.17 -0.03 -0.04 3.22 3.20 1fjvA1 ARG 285 HD3 -0.16 0.00 -0.08 -0.04 3.22 2.95 1fjvA1 ALA 286 H -0.22 0.43 -0.16 -0.55 8.40 7.91 1fjvA1 ALA 286 HA -0.18 0.02 0.45 -0.75 4.34 3.88 1fjvA1 ALA 286 HB3 -0.13 0.02 0.09 -0.04 1.41 1.35 1fjvA1 ALA 287 H -0.17 0.57 -0.19 -0.55 8.40 8.06 1fjvA1 ALA 287 HA -0.30 0.03 0.42 -0.75 4.34 3.74 1fjvA1 ALA 287 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1fjvA1 ALA 288 H -0.24 0.62 -0.11 -0.55 8.40 8.12 1fjvA1 ALA 288 HA -0.18 0.05 0.40 -0.75 4.34 3.84 1fjvA1 ALA 288 HB3 -0.19 0.01 0.06 -0.04 1.41 1.24 1fjvA1 VAL 289 H -0.18 0.61 -0.13 -0.55 8.24 7.99 1fjvA1 VAL 289 HA -0.03 0.00 0.44 -0.75 4.13 3.79 1fjvA1 VAL 289 HB -0.13 0.09 0.15 -0.04 2.12 2.19 1fjvA1 VAL 289 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1fjvA1 VAL 289 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.85 1fjvA1 GLN 290 H -0.20 0.71 -0.06 -0.55 8.47 8.37 1fjvA1 GLN 290 HA -0.13 -0.02 0.50 -0.75 4.36 3.95 1fjvA1 GLN 290 HB2 -0.32 0.01 0.11 -0.04 2.15 1.91 1fjvA1 GLN 290 HB3 -0.62 0.11 0.12 -0.04 2.02 1.59 1fjvA1 GLN 290 HG2 -0.71 0.03 -0.04 -0.04 2.40 1.63 1fjvA1 GLN 290 HG3 -0.33 -0.01 -0.23 -0.04 2.39 1.78 1fjvA1 GLN 290 HE21 -0.04 -0.02 -0.00 -0.04 6.97 6.87 1fjvA1 GLN 290 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1fjvA1 SER 291 H -0.11 0.61 -0.22 -0.55 8.46 8.20 1fjvA1 SER 291 HA 0.14 0.04 0.45 -0.75 4.49 4.36 1fjvA1 SER 291 HB2 0.02 0.05 0.14 -0.04 3.95 4.12 1fjvA1 SER 291 HB3 0.09 -0.04 0.03 -0.04 3.93 3.97 1fjvA1 ALA 292 H 0.02 0.62 -0.13 -0.55 8.40 8.36 1fjvA1 ALA 292 HA 0.20 0.01 0.44 -0.75 4.34 4.25 1fjvA1 ALA 292 HB3 0.12 0.00 -0.02 -0.04 1.41 1.48 1fjvA1 THR 293 H 0.01 0.58 -0.27 -0.55 8.28 8.06 1fjvA1 THR 293 HA 0.04 -0.01 0.17 -0.75 4.39 3.83 1fjvA1 THR 293 HB -0.03 0.18 0.19 -0.04 4.32 4.62 1fjvA1 THR 293 HG23 -0.01 -0.05 -0.11 -0.04 1.22 1.01 1fjvA1 ASP 294 H 0.00 0.70 -0.06 -0.55 8.40 8.50 1fjvA1 ASP 294 HA -0.00 -0.04 0.33 -0.75 4.63 4.17 1fjvA1 ASP 294 HB2 0.03 0.15 0.16 -0.04 2.71 3.01 1fjvA1 ASP 294 HB3 0.01 -0.03 -0.06 -0.04 2.70 2.57 1fjvA1 LEU 295 H -0.11 0.49 -0.25 -0.55 8.37 7.96 1fjvA1 LEU 295 HA -0.24 0.09 0.66 -0.75 4.35 4.10 1fjvA1 LEU 295 HB2 -0.56 0.03 0.10 -0.04 1.64 1.17 1fjvA1 LEU 295 HB3 -1.17 -0.08 -0.08 -0.04 1.64 0.26 1fjvA1 LEU 295 HG -0.10 0.07 0.01 -0.04 1.64 1.59 1fjvA1 LEU 295 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 1fjvA1 LEU 295 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 1fjvA1 TYR 296 H -0.08 0.64 0.03 -0.55 8.29 8.32 1fjvA1 TYR 296 HA 0.02 0.20 0.96 -0.75 4.56 4.98 1fjvA1 TYR 296 HB2 0.02 0.01 0.05 -0.04 3.06 3.10 1fjvA1 TYR 296 HB3 0.01 -0.14 0.18 -0.04 2.98 2.99 1fjvA1 TYR 296 HD2 0.02 0.03 0.04 -0.04 7.15 7.20 1fjvA1 TYR 296 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.82 1fjvA1 GLY 297 H 0.03 0.59 0.08 -0.55 8.43 8.59 1fjvA1 GLY 297 HA2 0.02 0.07 0.42 -0.51 4.01 4.01 1fjvA1 GLY 297 HA3 0.05 0.12 0.78 -0.51 4.01 4.44 1fjvA1 SER 298 H 0.02 0.18 0.17 -0.55 8.46 8.28 1fjvA1 SER 298 HA 0.02 0.10 0.34 -0.75 4.49 4.19 1fjvA1 SER 298 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 1fjvA1 SER 298 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 1fjvA1 THR 299 H 0.02 0.05 -0.32 -0.55 8.28 7.48 1fjvA1 THR 299 HA 0.01 0.26 0.86 -0.75 4.39 4.78 1fjvA1 THR 299 HB 0.01 0.01 0.16 -0.04 4.32 4.46 1fjvA1 THR 299 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1fjvA1 SER 300 H 0.04 0.41 -0.34 -0.55 8.46 8.03 1fjvA1 SER 300 HA 0.02 0.10 0.35 -0.75 4.49 4.21 1fjvA1 SER 300 HB2 0.04 -0.18 0.08 -0.04 3.95 3.85 1fjvA1 SER 300 HB3 0.09 0.41 0.01 -0.04 3.93 4.40 1fjvA1 GLN 301 H -0.01 0.19 0.19 -0.55 8.47 8.29 1fjvA1 GLN 301 HA -0.01 0.10 0.48 -0.75 4.36 4.17 1fjvA1 GLN 301 HB2 -0.02 0.04 0.15 -0.04 2.15 2.27 1fjvA1 GLN 301 HB3 -0.05 -0.00 0.12 -0.04 2.02 2.05 1fjvA1 GLN 301 HG2 -0.04 0.05 -0.02 -0.04 2.40 2.35 1fjvA1 GLN 301 HG3 -0.05 0.03 -0.20 -0.04 2.39 2.13 1fjvA1 GLN 301 HE21 -0.01 0.00 0.02 -0.04 6.97 6.93 1fjvA1 GLN 301 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 1fjvA1 GLU 302 H -0.07 0.10 -0.15 -0.55 8.60 7.94 1fjvA1 GLU 302 HA -0.08 0.11 0.34 -0.75 4.29 3.90 1fjvA1 GLU 302 HB2 -0.05 0.01 0.04 -0.04 2.09 2.05 1fjvA1 GLU 302 HB3 -0.10 0.03 -0.03 -0.04 1.99 1.85 1fjvA1 GLU 302 HG2 -1.30 0.06 0.02 -0.04 2.34 1.08 1fjvA1 GLU 302 HG3 -0.35 0.03 0.03 -0.04 2.34 2.01 1fjvA1 VAL 303 H 0.05 0.15 -0.29 -0.55 8.24 7.60 1fjvA1 VAL 303 HA 0.05 0.03 0.46 -0.75 4.13 3.92 1fjvA1 VAL 303 HB 0.03 0.14 -0.03 -0.04 2.12 2.22 1fjvA1 VAL 303 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1fjvA1 VAL 303 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.78 1fjvA1 ALA 304 H 0.01 0.40 -0.28 -0.55 8.40 7.99 1fjvA1 ALA 304 HA 0.02 0.01 0.39 -0.75 4.34 4.00 1fjvA1 ALA 304 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1fjvA1 SER 305 H -0.00 0.59 -0.13 -0.55 8.46 8.37 1fjvA1 SER 305 HA -0.00 -0.04 0.52 -0.75 4.49 4.22 1fjvA1 SER 305 HB2 -0.02 0.04 0.13 -0.04 3.95 4.06 1fjvA1 SER 305 HB3 -0.03 -0.01 0.02 -0.04 3.93 3.87 1fjvA1 VAL 306 H 0.05 0.52 -0.11 -0.55 8.24 8.15 1fjvA1 VAL 306 HA 0.12 0.00 0.57 -0.75 4.13 4.06 1fjvA1 VAL 306 HB 0.08 0.11 0.10 -0.04 2.12 2.37 1fjvA1 VAL 306 HG13 0.20 -0.02 -0.25 -0.04 0.97 0.86 1fjvA1 VAL 306 HG23 0.10 0.06 0.02 -0.04 0.95 1.09 1fjvA1 LYS 307 H 0.06 0.59 -0.14 -0.55 8.42 8.38 1fjvA1 LYS 307 HA 0.11 -0.00 0.46 -0.75 4.32 4.13 1fjvA1 LYS 307 HB2 0.03 0.15 0.16 -0.04 1.87 2.17 1fjvA1 LYS 307 HB3 0.04 -0.06 -0.04 -0.04 1.79 1.68 1fjvA1 LYS 307 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 1fjvA1 LYS 307 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 1fjvA1 LYS 307 HD2 0.01 0.03 -0.08 -0.04 1.69 1.61 1fjvA1 LYS 307 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1fjvA1 LYS 307 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1fjvA1 LYS 307 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1fjvA1 GLN 308 H 0.04 0.67 0.00 -0.55 8.47 8.63 1fjvA1 GLN 308 HA 0.05 0.00 0.51 -0.75 4.36 4.16 1fjvA1 GLN 308 HB2 0.01 0.03 0.14 -0.04 2.15 2.30 1fjvA1 GLN 308 HB3 0.02 0.04 -0.08 -0.04 2.02 1.96 1fjvA1 GLN 308 HG2 0.02 0.10 0.12 -0.04 2.40 2.61 1fjvA1 GLN 308 HG3 0.01 -0.05 0.08 -0.04 2.39 2.38 1fjvA1 GLN 308 HE21 0.02 -0.11 0.07 -0.04 6.97 6.90 1fjvA1 GLN 308 HE22 0.02 0.54 0.15 -0.04 7.69 8.36 1fjvA1 ALA 309 H 0.02 0.56 -0.25 -0.55 8.40 8.19 1fjvA1 ALA 309 HA -0.03 0.03 0.44 -0.75 4.34 4.02 1fjvA1 ALA 309 HB3 -0.13 0.04 0.06 -0.04 1.41 1.34 1fjvA1 PHE 310 H 0.18 0.56 -0.07 -0.55 8.34 8.45 1fjvA1 PHE 310 HA -0.01 -0.04 0.67 -0.75 4.62 4.48 1fjvA1 PHE 310 HB2 -0.02 0.15 0.18 -0.04 3.15 3.43 1fjvA1 PHE 310 HB3 -0.04 0.12 0.08 -0.04 3.06 3.19 1fjvA1 PHE 310 HD2 -0.03 0.13 0.03 -0.04 7.28 7.37 1fjvA1 PHE 310 HE2 -0.04 -0.04 -0.06 -0.04 7.38 7.20 1fjvA1 PHE 310 HZ 0.08 -0.02 -0.12 -0.04 7.32 7.22 1fjvA1 ASP 311 H 0.12 0.60 -0.14 -0.55 8.40 8.43 1fjvA1 ASP 311 HA 0.07 -0.01 0.36 -0.75 4.63 4.29 1fjvA1 ASP 311 HB2 0.06 0.14 0.21 -0.04 2.71 3.09 1fjvA1 ASP 311 HB3 0.06 -0.05 0.01 -0.04 2.70 2.67 1fjvA1 ALA 312 H 0.07 0.60 -0.20 -0.55 8.40 8.32 1fjvA1 ALA 312 HA 0.15 0.03 0.30 -0.75 4.34 4.07 1fjvA1 ALA 312 HB3 0.16 0.02 0.08 -0.04 1.41 1.63 1fjvA1 VAL 313 H 0.05 0.35 -0.26 -0.55 8.24 7.84 1fjvA1 VAL 313 HA 0.14 0.24 0.99 -0.75 4.13 4.76 1fjvA1 VAL 313 HB 0.03 -0.19 0.11 -0.04 2.12 2.03 1fjvA1 VAL 313 HG13 0.06 0.08 -0.03 -0.04 0.97 1.04 1fjvA1 VAL 313 HG23 -0.05 0.03 0.03 -0.04 0.95 0.91 1fjvA1 GLY 314 H -0.02 0.53 -0.44 -0.55 8.43 7.96 1fjvA1 GLY 314 HA2 -0.02 0.12 0.26 -0.51 4.01 3.85 1fjvA1 GLY 314 HA3 -0.41 -0.13 0.52 -0.51 4.01 3.48 1fjvA1 VAL 315 H 0.03 0.73 -0.07 -0.55 8.24 8.38 1fjvA1 VAL 315 HA -0.24 0.05 0.77 -0.75 4.13 3.95 1fjvA1 VAL 315 HB 0.27 0.07 0.08 -0.04 2.12 2.50 1fjvA1 VAL 315 HG13 -0.04 -0.03 -0.26 -0.04 0.97 0.60 1fjvA1 VAL 315 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.70 1fjvA1 LYS 316 H -0.13 0.15 0.02 -0.55 8.42 7.90 1fjvA1 LYS 316 HA -0.04 0.30 0.70 -0.75 4.32 4.52 1fjvA1 LYS 316 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 1fjvA1 LYS 316 HB3 -0.03 0.01 0.04 -0.04 1.79 1.76 1fjvA1 LYS 316 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.36 1fjvA1 LYS 316 HG3 -0.00 0.06 -0.09 -0.04 1.46 1.39 1fjvA1 LYS 316 HD2 -0.01 -0.12 -0.73 -0.04 1.69 0.79 1fjvA1 LYS 316 HD3 0.02 0.01 -0.16 -0.04 1.68 1.51 1fjvA1 LYS 316 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.87 1fjvA1 LYS 316 HE3 0.03 0.04 -0.23 -0.04 2.99 2.80