============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 23.903 -2.912 13.328 -99.200 -91.000 TRP 14 1.040 19.330 -8.866 29.902 -99.200 -91.000 TRP6 14 1.020 19.864 -11.081 29.277 -99.200 -91.000 PHE 15 1.000 18.587 -2.377 25.884 -99.200 -91.000 TYR 19 0.840 12.190 4.724 23.065 -99.200 -91.000 HIS 22 0.900 11.843 15.811 24.581 -99.200 -91.000 TYR 28 0.840 17.415 4.539 23.904 -99.200 -91.000 TRP 39 1.040 10.223 -3.308 41.360 -99.200 -91.000 TRP6 39 1.020 10.259 -1.022 41.959 -99.200 -91.000 HIS 45 0.900 24.507 8.867 33.229 -99.200 -91.000 PHE 47 1.000 16.098 7.349 34.104 -99.200 -91.000 TYR 50 0.840 14.894 17.158 31.048 -99.200 -91.000 TYR 56 0.840 11.871 9.735 32.122 -99.200 -91.000 TYR 59 0.840 7.853 1.140 23.370 -99.200 -91.000 PHE 75 1.000 5.675 -3.118 30.388 -99.200 -91.000 HIS 83 0.900 22.194 5.828 46.002 -99.200 -91.000 TYR 86 0.840 23.942 11.380 39.604 -99.200 -91.000 HIS 93 0.900 27.829 10.848 35.497 -99.200 -91.000 HIS 94 0.900 31.751 9.601 42.674 -99.200 -91.000 TYR 125 0.840 29.940 -5.900 49.557 -99.200 -91.000 PHE 130 1.000 42.841 -9.195 37.507 -99.200 -91.000 PHE 139 1.000 17.733 0.238 20.601 -99.200 -91.000 TYR 147 0.840 23.628 13.894 12.977 -99.200 -91.000 TYR 149 0.840 21.471 7.873 20.993 -99.200 -91.000 HIS 163 0.900 37.734 -1.666 41.337 -99.200 -91.000 HIS 170 0.900 48.793 4.932 32.792 -99.200 -91.000 TYR 171 0.840 44.354 2.117 32.239 -99.200 -91.000 TYR 172 0.840 38.593 6.341 33.372 -99.200 -91.000 TRP 188 1.040 43.010 -0.162 24.789 -99.200 -91.000 TRP6 188 1.020 41.903 0.380 26.804 -99.200 -91.000 TRP 217 1.040 32.114 6.975 35.559 -99.200 -91.000 TRP6 217 1.020 34.434 7.470 35.400 -99.200 -91.000 TYR 230 0.840 30.520 -1.036 32.034 -99.200 -91.000 HIS 235 0.900 31.033 -3.190 46.063 -99.200 -91.000 PHE 236 1.000 25.601 1.213 44.233 -99.200 -91.000 TRP 239 1.040 19.408 2.830 46.624 -99.200 -91.000 TRP6 239 1.020 18.682 2.461 44.406 -99.200 -91.000 HIS 243 0.900 15.514 2.890 47.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vioA1 ILE 16 HA -0.02 -0.09 0.13 -0.75 4.18 3.45 2vioA1 ILE 16 HB -0.10 0.03 -0.20 -0.04 1.89 1.58 2vioA1 ILE 16 HG12 -0.09 -0.05 -0.25 -0.04 1.49 1.07 2vioA1 ILE 16 HG13 -0.11 -0.03 -0.43 -0.04 1.21 0.60 2vioA1 ILE 16 HG23 -0.07 0.00 -0.59 -0.04 0.93 0.23 2vioA1 ILE 16 HD13 -0.02 -0.05 -0.33 -0.04 0.88 0.45 2vioA1 ILE 17 H -0.00 0.39 0.02 -0.55 8.25 8.12 2vioA1 ILE 17 HA -0.02 0.25 0.76 -0.75 4.18 4.41 2vioA1 ILE 17 HB 0.01 -0.19 -0.11 -0.04 1.89 1.56 2vioA1 ILE 17 HG12 0.02 0.06 -0.33 -0.04 1.49 1.20 2vioA1 ILE 17 HG13 0.04 -0.08 -0.37 -0.04 1.21 0.75 2vioA1 ILE 17 HG23 0.01 0.06 -0.07 -0.04 0.93 0.90 2vioA1 ILE 17 HD13 0.03 -0.01 -0.47 -0.04 0.88 0.38 2vioA1 GLY 18 H -0.05 0.14 0.21 -0.55 8.43 8.19 2vioA1 GLY 18 HA2 -0.07 -0.00 0.36 -0.51 4.01 3.80 2vioA1 GLY 18 HA3 -0.05 0.01 0.70 -0.51 4.01 4.16 2vioA1 GLY 19 H -0.07 -0.02 0.16 -0.55 8.43 7.96 2vioA1 GLY 19 HA2 -0.08 -0.12 0.42 -0.51 4.01 3.72 2vioA1 GLY 19 HA3 -0.10 0.22 0.52 -0.51 4.01 4.14 2vioA1 GLU 20 H -0.13 0.61 0.38 -0.55 8.60 8.91 2vioA1 GLU 20 HA -0.22 0.14 0.94 -0.75 4.29 4.39 2vioA1 GLU 20 HB2 -0.06 -0.02 0.01 -0.04 2.09 1.98 2vioA1 GLU 20 HB3 -0.04 0.03 0.10 -0.04 1.99 2.04 2vioA1 GLU 20 HG2 -0.07 -0.16 -0.44 -0.04 2.34 1.63 2vioA1 GLU 20 HG3 -0.04 -0.03 -0.08 -0.04 2.34 2.15 2vioA1 PHE 21 H -0.19 0.06 0.16 -0.55 8.34 7.82 2vioA1 PHE 21 HA -0.08 0.29 0.78 -0.75 4.62 4.86 2vioA1 PHE 21 HB2 -0.04 -0.09 0.14 -0.04 3.15 3.12 2vioA1 PHE 21 HB3 -0.05 0.06 0.12 -0.04 3.06 3.15 2vioA1 PHE 21 HD2 -0.04 0.12 -0.05 -0.04 7.28 7.27 2vioA1 PHE 21 HE2 -0.01 0.01 0.00 -0.04 7.38 7.34 2vioA1 PHE 21 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25 2vioA1 THR 22 H 0.07 0.76 0.30 -0.55 8.28 8.85 2vioA1 THR 22 HA -0.02 0.08 0.61 -0.75 4.39 4.31 2vioA1 THR 22 HB -0.08 0.06 -0.33 -0.04 4.32 3.93 2vioA1 THR 22 HG23 -0.18 0.02 -0.52 -0.04 1.22 0.50 2vioA1 THR 23 H -0.07 0.20 0.13 -0.55 8.28 8.00 2vioA1 THR 23 HA -0.05 0.23 0.79 -0.75 4.39 4.61 2vioA1 THR 23 HB -0.03 -0.06 0.08 -0.04 4.32 4.28 2vioA1 THR 23 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.03 2vioA1 ILE 24 H -0.03 0.17 0.03 -0.55 8.25 7.86 2vioA1 ILE 24 HA -0.12 0.15 0.22 -0.75 4.18 3.67 2vioA1 ILE 24 HB 0.03 0.08 -0.43 -0.04 1.89 1.52 2vioA1 ILE 24 HG12 0.06 -0.17 -0.06 -0.04 1.49 1.29 2vioA1 ILE 24 HG13 -0.05 0.02 -0.07 -0.04 1.21 1.07 2vioA1 ILE 24 HG23 0.02 0.02 -0.26 -0.04 0.93 0.66 2vioA1 ILE 24 HD13 0.06 0.06 0.02 -0.04 0.88 0.99 2vioA1 GLU 25 H -0.05 0.02 -0.38 -0.55 8.60 7.64 2vioA1 GLU 25 HA -0.06 0.17 0.34 -0.75 4.29 3.98 2vioA1 GLU 25 HB2 -0.03 0.07 0.02 -0.04 2.09 2.11 2vioA1 GLU 25 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.89 2vioA1 GLU 25 HG2 -0.04 -0.14 -0.11 -0.04 2.34 2.01 2vioA1 GLU 25 HG3 -0.04 0.08 -0.31 -0.04 2.34 2.03 2vioA1 ASN 26 H -0.12 0.40 -0.43 -0.55 8.53 7.84 2vioA1 ASN 26 HA -0.09 0.14 0.72 -0.75 4.76 4.78 2vioA1 ASN 26 HB2 -0.11 0.08 0.04 -0.04 2.88 2.86 2vioA1 ASN 26 HB3 -0.07 -0.01 0.05 -0.04 2.79 2.72 2vioA1 ASN 26 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.95 2vioA1 ASN 26 HD22 -0.04 0.00 0.02 -0.04 7.74 7.68 2vioA1 GLN 27 H -0.32 0.42 -0.40 -0.55 8.47 7.62 2vioA1 GLN 27 HA -1.28 0.11 0.66 -0.75 4.36 3.10 2vioA1 GLN 27 HB2 -0.35 -0.00 0.14 -0.04 2.15 1.89 2vioA1 GLN 27 HB3 -0.43 -0.02 0.09 -0.04 2.02 1.62 2vioA1 GLN 27 HG2 -0.22 -0.12 -0.53 -0.04 2.40 1.48 2vioA1 GLN 27 HG3 -0.26 -0.01 -0.20 -0.04 2.39 1.89 2vioA1 GLN 27 HE21 -0.01 -0.03 -0.10 -0.04 6.97 6.79 2vioA1 GLN 27 HE22 -0.09 -0.07 -0.18 -0.04 7.69 7.31 2vioA1 PRO 28 HA -0.18 0.20 0.19 -0.51 4.44 4.14 2vioA1 PRO 28 HB2 -0.00 -0.15 -0.28 -0.04 2.28 1.81 2vioA1 PRO 28 HB3 -0.09 0.11 -0.06 -0.04 2.02 1.94 2vioA1 PRO 28 HG2 0.06 0.01 -0.11 -0.04 2.03 1.95 2vioA1 PRO 28 HG3 -0.02 0.10 -0.05 -0.04 2.03 2.01 2vioA1 PRO 28 HD2 -1.21 0.08 -0.13 -0.04 3.68 2.38 2vioA1 PRO 28 HD3 -0.38 0.21 -0.36 -0.04 3.65 3.08 2vioA1 TRP 29 H -0.98 0.04 -0.38 -0.55 7.97 6.10 2vioA1 TRP 29 HA 0.06 0.29 0.90 -0.75 4.62 5.11 2vioA1 TRP 29 HB2 0.05 -0.11 0.17 -0.04 3.23 3.31 2vioA1 TRP 29 HB3 0.05 0.12 -0.11 -0.04 3.23 3.25 2vioA1 TRP 29 HD1 0.11 -0.01 -0.24 -0.04 7.22 7.04 2vioA1 TRP 29 HE1 0.09 -0.01 -0.09 -0.04 10.20 10.15 2vioA1 TRP 29 HE3 0.04 0.10 -0.23 -0.04 7.59 7.47 2vioA1 TRP 29 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.37 2vioA1 TRP 29 HZ3 0.03 0.01 -0.07 -0.04 7.13 7.06 2vioA1 TRP 29 HH2 0.02 0.01 -0.02 -0.04 7.19 7.15 2vioA1 PHE 30 H -0.27 0.56 -0.08 -0.55 8.34 8.00 2vioA1 PHE 30 HA 0.13 0.12 0.65 -0.75 4.62 4.77 2vioA1 PHE 30 HB2 -0.20 -0.06 0.14 -0.04 3.15 3.00 2vioA1 PHE 30 HB3 -0.13 0.00 0.12 -0.04 3.06 3.01 2vioA1 PHE 30 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.22 2vioA1 PHE 30 HE2 0.18 -0.01 -0.03 -0.04 7.38 7.48 2vioA1 PHE 30 HZ 0.21 -0.09 0.06 -0.04 7.32 7.46 2vioA1 ALA 31 H -0.63 0.64 0.35 -0.55 8.40 8.21 2vioA1 ALA 31 HA -0.05 0.28 1.00 -0.75 4.34 4.82 2vioA1 ALA 31 HB3 -0.07 -0.04 -0.19 -0.04 1.41 1.06 2vioA1 ALA 32 H 0.17 0.57 0.29 -0.55 8.40 8.88 2vioA1 ALA 32 HA 0.29 0.12 0.80 -0.75 4.34 4.80 2vioA1 ALA 32 HB3 0.55 -0.01 0.04 -0.04 1.41 1.95 2vioA1 ILE 33 H -0.24 0.45 0.30 -0.55 8.25 8.21 2vioA1 ILE 33 HA 0.20 0.26 1.08 -0.75 4.18 4.96 2vioA1 ILE 33 HB -0.09 0.10 0.13 -0.04 1.89 1.99 2vioA1 ILE 33 HG12 0.07 -0.01 -0.26 -0.04 1.49 1.24 2vioA1 ILE 33 HG13 -0.01 -0.06 -0.54 -0.04 1.21 0.56 2vioA1 ILE 33 HG23 0.26 -0.01 -0.19 -0.04 0.93 0.95 2vioA1 ILE 33 HD13 0.10 0.02 -0.33 -0.04 0.88 0.63 2vioA1 TYR 34 H 0.41 0.82 0.45 -0.55 8.29 9.42 2vioA1 TYR 34 HA 0.05 0.09 1.13 -0.75 4.56 5.07 2vioA1 TYR 34 HB2 0.16 -0.05 -0.01 -0.04 3.06 3.13 2vioA1 TYR 34 HB3 0.12 0.06 -0.09 -0.04 2.98 3.03 2vioA1 TYR 34 HD2 0.23 0.04 -0.35 -0.04 7.15 7.03 2vioA1 TYR 34 HE2 0.14 0.01 -0.12 -0.04 6.85 6.84 2vioA1 ARG 35 H 0.15 0.71 0.33 -0.55 8.46 9.10 2vioA1 ARG 35 HA -0.23 0.29 1.02 -0.75 4.34 4.66 2vioA1 ARG 35 HB2 -0.22 -0.00 -0.07 -0.04 1.90 1.57 2vioA1 ARG 35 HB3 -0.19 -0.06 0.06 -0.04 1.80 1.56 2vioA1 ARG 35 HG2 -0.63 0.01 -0.25 -0.04 1.67 0.76 2vioA1 ARG 35 HG3 -0.67 0.09 0.07 -0.04 1.67 1.12 2vioA1 ARG 35 HD2 -0.49 -0.04 0.00 -0.04 3.22 2.65 2vioA1 ARG 35 HD3 -0.39 0.04 -0.02 -0.04 3.22 2.80 2vioA1 ARG 36 H -0.21 0.78 0.32 -0.55 8.46 8.80 2vioA1 ARG 36 HA 0.03 0.19 0.95 -0.75 4.34 4.75 2vioA1 ARG 36 HB2 -0.04 -0.05 -0.07 -0.04 1.90 1.70 2vioA1 ARG 36 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.72 2vioA1 ARG 36 HG2 -0.04 -0.04 -0.08 -0.04 1.67 1.47 2vioA1 ARG 36 HG3 -0.12 0.16 0.20 -0.04 1.67 1.86 2vioA1 ARG 36 HD2 -0.04 0.16 -0.00 -0.04 3.22 3.29 2vioA1 ARG 36 HD3 -0.03 -0.09 -0.06 -0.04 3.22 3.00 2vioA1 HIS 37 H 0.17 0.73 0.24 -0.55 8.41 9.00 2vioA1 HIS 37 HA -0.07 0.14 0.85 -0.75 4.63 4.80 2vioA1 HIS 37 HB2 -0.03 -0.08 0.02 -0.04 3.26 3.14 2vioA1 HIS 37 HB3 -0.03 0.04 0.02 -0.04 3.20 3.19 2vioA1 HIS 37 HD2 -0.03 0.24 -0.08 -0.04 6.97 7.05 2vioA1 HIS 37 HE1 -0.13 0.00 -0.06 -0.04 7.75 7.51 2vioA1 ARG 37 H 0.04 0.00 0.13 -0.55 8.46 8.08 2vioA1 ARG 37 HA 0.02 0.03 0.52 -0.75 4.34 4.16 2vioA1 ARG 37 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 2vioA1 ARG 37 HB3 0.02 0.04 0.14 -0.04 1.80 1.96 2vioA1 ARG 37 HG2 0.06 -0.00 0.11 -0.04 1.67 1.79 2vioA1 ARG 37 HG3 0.04 0.02 0.05 -0.04 1.67 1.74 2vioA1 ARG 37 HD2 0.05 0.04 0.08 -0.04 3.22 3.35 2vioA1 ARG 37 HD3 0.03 0.00 0.21 -0.04 3.22 3.41 2vioA1 GLY 37 H 0.04 1.05 0.25 -0.55 8.43 9.22 2vioA1 GLY 37 HA2 0.02 -0.01 0.28 -0.51 4.01 3.78 2vioA1 GLY 37 HA3 0.01 -0.11 0.61 -0.51 4.01 4.01 2vioA1 GLY 37 H 0.04 1.05 0.25 -0.55 8.43 9.22 2vioA1 GLY 37 HA2 0.02 -0.01 0.28 -0.51 4.01 3.78 2vioA1 GLY 37 HA3 0.01 -0.11 0.61 -0.51 4.01 4.01 2vioA1 SER 37 H 0.03 0.14 -0.16 -0.55 8.46 7.93 2vioA1 SER 37 HA 0.02 0.09 0.62 -0.75 4.49 4.47 2vioA1 SER 37 HB2 -0.03 0.05 0.00 -0.04 3.95 3.93 2vioA1 SER 37 HB3 -0.03 -0.00 0.02 -0.04 3.93 3.88 2vioA1 VAL 38 H 0.05 0.17 0.17 -0.55 8.24 8.09 2vioA1 VAL 38 HA 0.16 0.35 1.02 -0.75 4.13 4.90 2vioA1 VAL 38 HB 0.03 -0.05 0.11 -0.04 2.12 2.17 2vioA1 VAL 38 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.80 2vioA1 VAL 38 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 2vioA1 THR 39 H 0.27 0.60 0.26 -0.55 8.28 8.86 2vioA1 THR 39 HA 0.20 0.15 0.91 -0.75 4.39 4.89 2vioA1 THR 39 HB 0.15 0.06 0.08 -0.04 4.32 4.57 2vioA1 THR 39 HG23 -0.04 -0.01 -0.13 -0.04 1.22 0.99 2vioA1 TYR 40 H 0.31 0.11 0.11 -0.55 8.29 8.27 2vioA1 TYR 40 HA -0.31 0.07 0.64 -0.75 4.56 4.21 2vioA1 TYR 40 HB2 -0.10 -0.00 0.06 -0.04 3.06 2.97 2vioA1 TYR 40 HB3 0.16 -0.01 0.05 -0.04 2.98 3.14 2vioA1 TYR 40 HD2 -0.76 0.00 -0.21 -0.04 7.15 6.15 2vioA1 TYR 40 HE2 -0.09 0.04 -0.07 -0.04 6.85 6.68 2vioA1 VAL 41 H -0.64 0.76 0.51 -0.55 8.24 8.32 2vioA1 VAL 41 HA -0.06 0.12 0.85 -0.75 4.13 4.29 2vioA1 VAL 41 HB -0.08 0.07 0.01 -0.04 2.12 2.08 2vioA1 VAL 41 HG13 -0.13 -0.02 -0.13 -0.04 0.97 0.65 2vioA1 VAL 41 HG23 0.13 -0.02 -0.16 -0.04 0.95 0.85 2vioA1 CYS 42 H -0.78 0.42 0.37 -0.55 8.50 7.96 2vioA1 CYS 42 HA -0.15 0.12 0.69 -0.75 4.58 4.49 2vioA1 CYS 42 HB2 -0.33 -0.11 -0.17 -0.04 2.97 2.31 2vioA1 CYS 42 HB3 -0.20 0.24 0.05 -0.04 2.97 3.01 2vioA1 GLY 43 H 0.09 0.37 0.18 -0.55 8.43 8.52 2vioA1 GLY 43 HA2 -0.02 0.22 0.98 -0.51 4.01 4.67 2vioA1 GLY 43 HA3 0.22 -0.05 0.42 -0.51 4.01 4.09 2vioA1 GLY 44 H -0.40 0.38 0.40 -0.55 8.43 8.26 2vioA1 GLY 44 HA2 0.01 0.38 0.63 -0.51 4.01 4.53 2vioA1 GLY 44 HA3 -0.03 -0.06 0.19 -0.51 4.01 3.60 2vioA1 SER 45 H 0.05 0.45 0.36 -0.55 8.46 8.78 2vioA1 SER 45 HA 0.18 0.32 1.07 -0.75 4.49 5.32 2vioA1 SER 45 HB2 0.09 -0.04 0.09 -0.04 3.95 4.05 2vioA1 SER 45 HB3 0.17 0.01 -0.01 -0.04 3.93 4.06 2vioA1 LEU 46 H 0.19 0.69 0.32 -0.55 8.37 9.03 2vioA1 LEU 46 HA 0.07 0.15 0.88 -0.75 4.35 4.71 2vioA1 LEU 46 HB2 0.06 0.02 0.06 -0.04 1.64 1.73 2vioA1 LEU 46 HB3 0.16 0.06 0.17 -0.04 1.64 1.98 2vioA1 LEU 46 HG 0.06 -0.07 -0.29 -0.04 1.64 1.30 2vioA1 LEU 46 HD13 -0.07 0.04 -0.16 -0.04 0.93 0.70 2vioA1 LEU 46 HD23 0.05 -0.02 -0.34 -0.04 0.89 0.53 2vioA1 ILE 47 H 0.11 0.45 0.43 -0.55 8.25 8.69 2vioA1 ILE 47 HA 0.05 0.22 0.96 -0.75 4.18 4.65 2vioA1 ILE 47 HB 0.02 -0.03 0.09 -0.04 1.89 1.93 2vioA1 ILE 47 HG12 0.11 0.04 -0.03 -0.04 1.49 1.57 2vioA1 ILE 47 HG13 0.12 0.01 -0.13 -0.04 1.21 1.16 2vioA1 ILE 47 HG23 0.03 0.02 -0.12 -0.04 0.93 0.83 2vioA1 ILE 47 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.71 2vioA1 SER 48 H 0.13 0.46 0.31 -0.55 8.46 8.81 2vioA1 SER 48 HA 0.08 0.11 0.11 -0.75 4.49 4.03 2vioA1 SER 48 HB2 0.11 0.02 0.22 -0.04 3.95 4.26 2vioA1 SER 48 HB3 0.10 0.18 0.15 -0.04 3.93 4.32 2vioA1 PRO 49 HA -0.01 0.06 0.21 -0.51 4.44 4.19 2vioA1 PRO 49 HB2 0.01 0.00 0.11 -0.04 2.28 2.35 2vioA1 PRO 49 HB3 0.01 0.26 0.12 -0.04 2.02 2.37 2vioA1 PRO 49 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 2vioA1 PRO 49 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 2vioA1 PRO 49 HD2 0.07 0.13 0.21 -0.04 3.68 4.05 2vioA1 PRO 49 HD3 0.06 0.12 0.17 -0.04 3.65 3.96 2vioA1 CYS 50 H 0.02 0.09 -0.24 -0.55 8.50 7.82 2vioA1 CYS 50 HA -0.28 0.18 0.85 -0.75 4.58 4.59 2vioA1 CYS 50 HB2 -0.40 0.04 0.06 -0.04 2.97 2.64 2vioA1 CYS 50 HB3 -0.55 0.06 0.20 -0.04 2.97 2.63 2vioA1 TRP 51 H 0.08 0.52 -0.12 -0.55 7.97 7.90 2vioA1 TRP 51 HA -0.07 0.35 1.16 -0.75 4.62 5.30 2vioA1 TRP 51 HB2 -0.03 -0.12 0.01 -0.04 3.23 3.05 2vioA1 TRP 51 HB3 -0.03 0.03 -0.15 -0.04 3.23 3.04 2vioA1 TRP 51 HD1 -0.03 -0.12 -0.10 -0.04 7.22 6.93 2vioA1 TRP 51 HE1 -0.04 0.11 -0.02 -0.04 10.20 10.21 2vioA1 TRP 51 HE3 -0.06 -0.03 -0.27 -0.04 7.59 7.19 2vioA1 TRP 51 HZ2 -0.05 0.11 -0.06 -0.04 7.44 7.40 2vioA1 TRP 51 HZ3 -0.08 -0.08 -0.25 -0.04 7.13 6.69 2vioA1 TRP 51 HH2 -0.06 0.08 -0.05 -0.04 7.19 7.12 2vioA1 VAL 52 H 0.13 0.66 0.36 -0.55 8.24 8.83 2vioA1 VAL 52 HA 0.08 0.21 0.92 -0.75 4.13 4.58 2vioA1 VAL 52 HB -0.01 0.01 0.06 -0.04 2.12 2.14 2vioA1 VAL 52 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.62 2vioA1 VAL 52 HG23 -0.07 -0.00 -0.24 -0.04 0.95 0.60 2vioA1 ILE 53 H 0.08 0.68 0.42 -0.55 8.25 8.88 2vioA1 ILE 53 HA 0.12 0.26 1.14 -0.75 4.18 4.95 2vioA1 ILE 53 HB 0.09 -0.05 0.03 -0.04 1.89 1.91 2vioA1 ILE 53 HG12 0.08 0.04 0.08 -0.04 1.49 1.65 2vioA1 ILE 53 HG13 0.16 0.13 0.14 -0.04 1.21 1.61 2vioA1 ILE 53 HG23 0.06 0.03 0.03 -0.04 0.93 1.01 2vioA1 ILE 53 HD13 0.11 -0.03 -0.05 -0.04 0.88 0.88 2vioA1 SER 54 H 0.10 0.59 0.32 -0.55 8.46 8.92 2vioA1 SER 54 HA 0.04 0.42 0.85 -0.75 4.49 5.05 2vioA1 SER 54 HB2 0.11 0.01 -0.28 -0.04 3.95 3.75 2vioA1 SER 54 HB3 0.28 -0.06 -0.13 -0.04 3.93 3.98 2vioA1 ALA 55 H -0.04 0.30 0.14 -0.55 8.40 8.25 2vioA1 ALA 55 HA -0.08 0.20 0.75 -0.75 4.34 4.46 2vioA1 ALA 55 HB3 -0.24 0.01 -0.02 -0.04 1.41 1.12 2vioA1 THR 56 H -0.10 0.11 -0.22 -0.55 8.28 7.53 2vioA1 THR 56 HA 0.06 0.13 0.15 -0.75 4.39 3.97 2vioA1 THR 56 HB -0.17 -0.01 0.22 -0.04 4.32 4.32 2vioA1 THR 56 HG23 -0.54 0.03 -0.11 -0.04 1.22 0.57 2vioA1 HIS 57 H -0.20 0.09 -0.21 -0.55 8.41 7.54 2vioA1 HIS 57 HA -0.36 0.06 0.23 -0.75 4.63 3.81 2vioA1 HIS 57 HB2 0.20 0.06 0.06 -0.04 3.26 3.54 2vioA1 HIS 57 HB3 0.15 -0.05 0.06 -0.04 3.20 3.32 2vioA1 HIS 57 HD2 -0.10 0.02 -0.34 -0.04 6.97 6.51 2vioA1 HIS 57 HE1 -0.17 0.10 0.10 -0.04 7.75 7.73 2vioA1 CYS 58 H -0.64 0.27 -0.67 -0.55 8.50 6.91 2vioA1 CYS 58 HA -0.38 0.08 0.29 -0.75 4.58 3.81 2vioA1 CYS 58 HB2 -1.59 0.19 -0.05 -0.04 2.97 1.47 2vioA1 CYS 58 HB3 -1.19 0.01 -0.15 -0.04 2.97 1.60 2vioA1 PHE 59 H -0.23 0.50 -0.26 -0.55 8.34 7.80 2vioA1 PHE 59 HA 0.09 0.24 0.78 -0.75 4.62 4.98 2vioA1 PHE 59 HB2 -0.12 -0.01 -0.14 -0.04 3.15 2.85 2vioA1 PHE 59 HB3 -0.14 0.05 -0.11 -0.04 3.06 2.82 2vioA1 PHE 59 HD2 -0.39 0.01 -0.22 -0.04 7.28 6.64 2vioA1 PHE 59 HE2 -0.24 -0.06 -0.24 -0.04 7.38 6.79 2vioA1 PHE 59 HZ -0.17 0.04 -0.21 -0.04 7.32 6.93 2vioA1 ILE 60 H -0.03 0.26 -0.06 -0.55 8.25 7.87 2vioA1 ILE 60 HA 0.04 0.04 0.03 -0.75 4.18 3.54 2vioA1 ILE 60 HB -0.24 0.01 -0.04 -0.04 1.89 1.58 2vioA1 ILE 60 HG12 0.15 -0.01 -0.07 -0.04 1.49 1.52 2vioA1 ILE 60 HG13 0.06 0.02 0.00 -0.04 1.21 1.25 2vioA1 ILE 60 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 2vioA1 ILE 60 HD13 0.05 -0.00 -0.03 -0.04 0.88 0.85 2vioA1 ASP 60 H 0.07 0.10 -0.47 -0.55 8.40 7.55 2vioA1 ASP 60 HA -0.10 0.13 0.54 -0.75 4.63 4.44 2vioA1 ASP 60 HB2 0.00 0.04 -0.06 -0.04 2.71 2.65 2vioA1 ASP 60 HB3 -0.38 -0.01 0.03 -0.04 2.70 2.31 2vioA1 TYR 60 H 0.19 0.41 -0.35 -0.55 8.29 7.99 2vioA1 TYR 60 HA 0.09 0.10 0.65 -0.75 4.56 4.64 2vioA1 TYR 60 HB2 0.21 0.04 0.13 -0.04 3.06 3.39 2vioA1 TYR 60 HB3 0.07 -0.05 0.14 -0.04 2.98 3.10 2vioA1 TYR 60 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.07 2vioA1 TYR 60 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.78 2vioA1 PRO 60 HA 0.15 0.11 0.20 -0.51 4.44 4.39 2vioA1 PRO 60 HB2 0.07 -0.03 0.10 -0.04 2.28 2.38 2vioA1 PRO 60 HB3 0.08 0.04 -0.00 -0.04 2.02 2.09 2vioA1 PRO 60 HG2 0.06 -0.04 -0.05 -0.04 2.03 1.96 2vioA1 PRO 60 HG3 0.04 0.07 -0.00 -0.04 2.03 2.10 2vioA1 PRO 60 HD2 0.07 0.05 -0.01 -0.04 3.68 3.75 2vioA1 PRO 60 HD3 0.03 0.21 -0.36 -0.04 3.65 3.48 2vioA1 LYS 61 H 0.22 0.16 -0.61 -0.55 8.42 7.64 2vioA1 LYS 61 HA 0.09 0.09 0.58 -0.75 4.32 4.32 2vioA1 LYS 61 HB2 0.09 0.03 0.02 -0.04 1.87 1.97 2vioA1 LYS 61 HB3 0.09 0.02 0.09 -0.04 1.79 1.95 2vioA1 LYS 61 HG2 0.05 -0.18 -0.08 -0.04 1.46 1.21 2vioA1 LYS 61 HG3 0.05 0.04 0.03 -0.04 1.46 1.54 2vioA1 LYS 61 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 2vioA1 LYS 61 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 2vioA1 LYS 61 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2vioA1 LYS 61 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2vioA1 LYS 62 H 0.07 0.19 0.23 -0.55 8.42 8.35 2vioA1 LYS 62 HA 0.17 0.10 0.12 -0.75 4.32 3.95 2vioA1 LYS 62 HB2 0.00 0.06 -0.08 -0.04 1.87 1.81 2vioA1 LYS 62 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2vioA1 LYS 62 HG2 0.03 -0.15 0.10 -0.04 1.46 1.40 2vioA1 LYS 62 HG3 0.02 0.10 -0.18 -0.04 1.46 1.36 2vioA1 LYS 62 HD2 -0.02 0.00 -0.53 -0.04 1.69 1.10 2vioA1 LYS 62 HD3 0.00 -0.10 -0.02 -0.04 1.68 1.52 2vioA1 LYS 62 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2vioA1 LYS 62 HE3 -0.01 0.28 0.09 -0.04 2.99 3.30 2vioA1 GLU 62 H 0.05 0.01 -0.21 -0.55 8.60 7.91 2vioA1 GLU 62 HA 0.02 0.13 0.42 -0.75 4.29 4.11 2vioA1 GLU 62 HB2 0.02 -0.04 0.02 -0.04 2.09 2.04 2vioA1 GLU 62 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 2vioA1 GLU 62 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 2vioA1 GLU 62 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 2vioA1 ASP 63 H 0.02 0.39 -0.41 -0.55 8.40 7.85 2vioA1 ASP 63 HA -0.13 0.05 0.43 -0.75 4.63 4.22 2vioA1 ASP 63 HB2 -0.30 0.23 0.13 -0.04 2.71 2.73 2vioA1 ASP 63 HB3 -0.46 -0.02 0.17 -0.04 2.70 2.35 2vioA1 TYR 64 H 0.09 0.37 -0.30 -0.55 8.29 7.90 2vioA1 TYR 64 HA 0.05 0.26 0.80 -0.75 4.56 4.91 2vioA1 TYR 64 HB2 -0.02 0.03 0.06 -0.04 3.06 3.08 2vioA1 TYR 64 HB3 0.03 -0.01 -0.05 -0.04 2.98 2.91 2vioA1 TYR 64 HD2 0.06 0.06 -0.10 -0.04 7.15 7.14 2vioA1 TYR 64 HE2 0.15 0.06 -0.10 -0.04 6.85 6.93 2vioA1 ILE 65 H 0.22 0.64 0.33 -0.55 8.25 8.90 2vioA1 ILE 65 HA 0.05 0.25 0.87 -0.75 4.18 4.60 2vioA1 ILE 65 HB 0.17 -0.07 0.05 -0.04 1.89 1.99 2vioA1 ILE 65 HG12 -0.01 0.04 -0.06 -0.04 1.49 1.42 2vioA1 ILE 65 HG13 0.03 0.02 -0.46 -0.04 1.21 0.76 2vioA1 ILE 65 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 2vioA1 ILE 65 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2vioA1 VAL 66 H 0.05 0.64 0.25 -0.55 8.24 8.63 2vioA1 VAL 66 HA 0.24 0.28 1.03 -0.75 4.13 4.92 2vioA1 VAL 66 HB 0.11 -0.04 -0.04 -0.04 2.12 2.11 2vioA1 VAL 66 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.73 2vioA1 VAL 66 HG23 0.06 -0.01 -0.32 -0.04 0.95 0.64 2vioA1 TYR 67 H 0.49 0.70 0.33 -0.55 8.29 9.26 2vioA1 TYR 67 HA 0.24 0.34 1.15 -0.75 4.56 5.53 2vioA1 TYR 67 HB2 0.30 -0.01 0.10 -0.04 3.06 3.41 2vioA1 TYR 67 HB3 0.18 0.00 -0.03 -0.04 2.98 3.09 2vioA1 TYR 67 HD2 0.12 0.02 -0.18 -0.04 7.15 7.07 2vioA1 TYR 67 HE2 -0.18 -0.02 -0.15 -0.04 6.85 6.46 2vioA1 LEU 68 H 0.36 0.55 0.34 -0.55 8.37 9.07 2vioA1 LEU 68 HA 0.19 0.29 0.89 -0.75 4.35 4.96 2vioA1 LEU 68 HB2 0.33 -0.04 0.03 -0.04 1.64 1.92 2vioA1 LEU 68 HB3 0.14 0.04 0.08 -0.04 1.64 1.86 2vioA1 LEU 68 HG 0.10 -0.04 -0.36 -0.04 1.64 1.30 2vioA1 LEU 68 HD13 -0.18 -0.01 -0.14 -0.04 0.93 0.56 2vioA1 LEU 68 HD23 0.03 0.05 -0.12 -0.04 0.89 0.81 2vioA1 GLY 69 H 0.13 0.37 0.20 -0.55 8.43 8.58 2vioA1 GLY 69 HA2 0.08 0.27 0.32 -0.51 4.01 4.16 2vioA1 GLY 69 HA3 0.11 0.03 0.35 -0.51 4.01 3.99 2vioA1 ARG 70 H 0.21 0.19 -0.35 -0.55 8.46 7.95 2vioA1 ARG 70 HA 0.11 0.09 1.01 -0.75 4.34 4.80 2vioA1 ARG 70 HB2 0.14 0.01 -0.12 -0.04 1.90 1.89 2vioA1 ARG 70 HB3 0.28 0.02 -0.09 -0.04 1.80 1.96 2vioA1 ARG 70 HG2 0.26 -0.00 -0.34 -0.04 1.67 1.54 2vioA1 ARG 70 HG3 0.05 -0.14 0.00 -0.04 1.67 1.55 2vioA1 ARG 70 HD2 -0.01 -0.08 -0.07 -0.04 3.22 3.02 2vioA1 ARG 70 HD3 -0.04 0.22 -0.03 -0.04 3.22 3.32 2vioA1 SER 71 H 0.09 0.11 0.15 -0.55 8.46 8.26 2vioA1 SER 71 HA 0.07 0.21 0.76 -0.75 4.49 4.78 2vioA1 SER 71 HB2 0.03 0.06 0.03 -0.04 3.95 4.04 2vioA1 SER 71 HB3 0.01 0.09 0.19 -0.04 3.93 4.17 2vioA1 ARG 72 H 0.13 0.07 0.02 -0.55 8.46 8.13 2vioA1 ARG 72 HA 0.24 0.38 1.05 -0.75 4.34 5.26 2vioA1 ARG 72 HB2 0.01 0.01 -0.06 -0.04 1.90 1.82 2vioA1 ARG 72 HB3 -0.00 -0.09 0.05 -0.04 1.80 1.72 2vioA1 ARG 72 HG2 0.02 0.11 -0.01 -0.04 1.67 1.75 2vioA1 ARG 72 HG3 0.03 -0.12 -0.28 -0.04 1.67 1.25 2vioA1 ARG 72 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2vioA1 ARG 72 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 2vioA1 LEU 73 H -0.07 0.57 0.27 -0.55 8.37 8.59 2vioA1 LEU 73 HA -0.90 0.07 0.19 -0.75 4.35 2.96 2vioA1 LEU 73 HB2 -0.30 0.16 0.18 -0.04 1.64 1.63 2vioA1 LEU 73 HB3 -0.18 -0.09 0.06 -0.04 1.64 1.38 2vioA1 LEU 73 HG -0.80 0.12 -0.04 -0.04 1.64 0.87 2vioA1 LEU 73 HD13 -0.03 0.02 -0.12 -0.04 0.93 0.76 2vioA1 LEU 73 HD23 -0.78 -0.02 -0.04 -0.04 0.89 0.00 2vioA1 ASN 74 H -0.09 0.02 -0.04 -0.55 8.53 7.87 2vioA1 ASN 74 HA -0.07 0.28 0.87 -0.75 4.76 5.09 2vioA1 ASN 74 HB2 -0.04 -0.05 0.01 -0.04 2.88 2.76 2vioA1 ASN 74 HB3 -0.03 0.00 0.16 -0.04 2.79 2.88 2vioA1 ASN 74 HD21 0.01 0.03 -0.07 -0.04 7.03 6.96 2vioA1 ASN 74 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.59 2vioA1 SER 75 H -0.08 0.18 -0.25 -0.55 8.46 7.76 2vioA1 SER 75 HA -0.07 0.18 0.58 -0.75 4.49 4.43 2vioA1 SER 75 HB2 -0.04 -0.04 0.15 -0.04 3.95 3.99 2vioA1 SER 75 HB3 -0.04 0.03 -0.09 -0.04 3.93 3.79 2vioA1 ASN 76 H -0.04 0.10 0.10 -0.55 8.53 8.14 2vioA1 ASN 76 HA -0.07 0.19 0.67 -0.75 4.76 4.79 2vioA1 ASN 76 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.84 2vioA1 ASN 76 HB3 -0.00 0.04 0.02 -0.04 2.79 2.80 2vioA1 ASN 76 HD21 -0.02 0.03 -0.11 -0.04 7.03 6.90 2vioA1 ASN 76 HD22 -0.05 0.05 -0.10 -0.04 7.74 7.60 2vioA1 THR 77 H 0.01 0.27 0.19 -0.55 8.28 8.19 2vioA1 THR 77 HA 0.01 0.13 0.79 -0.75 4.39 4.57 2vioA1 THR 77 HB 0.05 0.16 0.23 -0.04 4.32 4.73 2vioA1 THR 77 HG23 0.03 0.05 0.02 -0.04 1.22 1.28 2vioA1 GLN 78 H 0.01 0.12 0.11 -0.55 8.47 8.16 2vioA1 GLN 78 HA 0.02 0.02 0.42 -0.75 4.36 4.06 2vioA1 GLN 78 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 2vioA1 GLN 78 HB3 0.01 -0.01 0.15 -0.04 2.02 2.14 2vioA1 GLN 78 HG2 0.01 0.03 -0.13 -0.04 2.40 2.28 2vioA1 GLN 78 HG3 0.01 -0.01 0.07 -0.04 2.39 2.42 2vioA1 GLN 78 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2vioA1 GLN 78 HE22 0.00 0.00 0.02 -0.04 7.69 7.68 2vioA1 GLY 79 H 0.02 0.13 0.24 -0.55 8.43 8.29 2vioA1 GLY 79 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 2vioA1 GLY 79 HA3 0.03 0.04 0.49 -0.51 4.01 4.06 2vioA1 GLU 80 H 0.06 0.36 -0.20 -0.55 8.60 8.27 2vioA1 GLU 80 HA 0.12 0.13 0.46 -0.75 4.29 4.25 2vioA1 GLU 80 HB2 0.19 0.05 -0.05 -0.04 2.09 2.24 2vioA1 GLU 80 HB3 0.09 0.05 0.09 -0.04 1.99 2.17 2vioA1 GLU 80 HG2 0.08 -0.04 0.05 -0.04 2.34 2.39 2vioA1 GLU 80 HG3 0.20 -0.01 -0.39 -0.04 2.34 2.10 2vioA1 MET 81 H 0.19 0.55 0.30 -0.55 8.47 8.95 2vioA1 MET 81 HA -0.08 0.10 0.89 -0.75 4.52 4.68 2vioA1 MET 81 HB2 0.22 -0.05 0.03 -0.04 2.15 2.31 2vioA1 MET 81 HB3 -0.30 -0.00 -0.02 -0.04 2.03 1.67 2vioA1 MET 81 HG2 0.07 0.20 -0.36 -0.04 2.63 2.50 2vioA1 MET 81 HG3 0.08 -0.05 -0.05 -0.04 2.56 2.50 2vioA1 MET 81 HE3 -0.04 -0.02 0.01 -0.04 2.10 2.01 2vioA1 LYS 82 H -0.36 0.12 0.17 -0.55 8.42 7.80 2vioA1 LYS 82 HA -0.58 0.30 0.94 -0.75 4.32 4.22 2vioA1 LYS 82 HB2 -0.42 -0.03 -0.02 -0.04 1.87 1.36 2vioA1 LYS 82 HB3 -0.31 -0.07 0.12 -0.04 1.79 1.49 2vioA1 LYS 82 HG2 -0.36 0.07 -0.18 -0.04 1.46 0.94 2vioA1 LYS 82 HG3 -0.96 0.03 -0.04 -0.04 1.46 0.46 2vioA1 LYS 82 HD2 -0.12 -0.03 -0.05 -0.04 1.69 1.45 2vioA1 LYS 82 HD3 -0.16 -0.06 -0.06 -0.04 1.68 1.36 2vioA1 LYS 82 HE2 -0.12 0.03 -0.08 -0.04 2.99 2.78 2vioA1 LYS 82 HE3 -0.13 0.03 -0.08 -0.04 2.99 2.77 2vioA1 PHE 83 H -0.14 0.67 0.40 -0.55 8.34 8.72 2vioA1 PHE 83 HA -0.10 0.11 0.86 -0.75 4.62 4.73 2vioA1 PHE 83 HB2 -0.08 -0.01 -0.03 -0.04 3.15 2.99 2vioA1 PHE 83 HB3 -0.08 0.03 -0.03 -0.04 3.06 2.93 2vioA1 PHE 83 HD2 -0.07 0.05 -0.32 -0.04 7.28 6.90 2vioA1 PHE 83 HE2 -0.02 0.03 -0.36 -0.04 7.38 6.99 2vioA1 PHE 83 HZ -0.01 -0.09 -0.14 -0.04 7.32 7.04 2vioA1 GLU 84 H 0.05 0.70 0.31 -0.55 8.60 9.11 2vioA1 GLU 84 HA 0.02 0.25 0.91 -0.75 4.29 4.71 2vioA1 GLU 84 HB2 -0.01 0.08 0.03 -0.04 2.09 2.15 2vioA1 GLU 84 HB3 -0.00 0.04 0.00 -0.04 1.99 1.99 2vioA1 GLU 84 HG2 -0.02 0.09 0.05 -0.04 2.34 2.43 2vioA1 GLU 84 HG3 -0.04 -0.10 -0.10 -0.04 2.34 2.07 2vioA1 VAL 85 H 0.03 0.33 0.11 -0.55 8.24 8.15 2vioA1 VAL 85 HA -0.06 0.25 0.97 -0.75 4.13 4.53 2vioA1 VAL 85 HB 0.02 0.16 0.13 -0.04 2.12 2.40 2vioA1 VAL 85 HG13 -0.12 -0.04 -0.29 -0.04 0.97 0.48 2vioA1 VAL 85 HG23 -0.02 -0.00 -0.26 -0.04 0.95 0.63 2vioA1 GLU 86 H -0.12 0.78 0.26 -0.55 8.60 8.97 2vioA1 GLU 86 HA -0.05 0.04 0.37 -0.75 4.29 3.89 2vioA1 GLU 86 HB2 -0.10 -0.01 -0.13 -0.04 2.09 1.80 2vioA1 GLU 86 HB3 -0.20 0.03 -0.09 -0.04 1.99 1.69 2vioA1 GLU 86 HG2 -0.08 -0.01 -0.09 -0.04 2.34 2.12 2vioA1 GLU 86 HG3 -0.06 -0.04 -0.00 -0.04 2.34 2.19 2vioA1 ASN 87 H -0.13 0.29 0.08 -0.55 8.53 8.21 2vioA1 ASN 87 HA -0.02 0.09 0.51 -0.75 4.76 4.58 2vioA1 ASN 87 HB2 -0.03 0.10 -0.16 -0.04 2.88 2.74 2vioA1 ASN 87 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 2vioA1 ASN 87 HD21 0.10 -0.00 -0.06 -0.04 7.03 7.04 2vioA1 ASN 87 HD22 0.20 0.08 -0.06 -0.04 7.74 7.92 2vioA1 LEU 88 H -0.02 0.21 0.06 -0.55 8.37 8.08 2vioA1 LEU 88 HA -0.13 0.23 0.97 -0.75 4.35 4.66 2vioA1 LEU 88 HB2 -0.17 -0.00 -0.07 -0.04 1.64 1.35 2vioA1 LEU 88 HB3 -0.06 0.01 0.15 -0.04 1.64 1.69 2vioA1 LEU 88 HG -0.17 -0.05 -0.27 -0.04 1.64 1.11 2vioA1 LEU 88 HD13 -0.80 0.02 -0.14 -0.04 0.93 -0.03 2vioA1 LEU 88 HD23 -0.18 0.06 -0.24 -0.04 0.89 0.49 2vioA1 ILE 89 H 0.01 0.79 0.25 -0.55 8.25 8.75 2vioA1 ILE 89 HA 0.04 0.14 0.98 -0.75 4.18 4.60 2vioA1 ILE 89 HB 0.00 -0.09 0.15 -0.04 1.89 1.92 2vioA1 ILE 89 HG12 0.07 0.03 -0.11 -0.04 1.49 1.43 2vioA1 ILE 89 HG13 0.12 -0.08 -0.29 -0.04 1.21 0.92 2vioA1 ILE 89 HG23 -0.17 -0.00 -0.14 -0.04 0.93 0.57 2vioA1 ILE 89 HD13 0.10 0.01 -0.05 -0.04 0.88 0.90 2vioA1 LEU 90 H 0.08 0.23 0.15 -0.55 8.37 8.28 2vioA1 LEU 90 HA 0.13 0.10 0.79 -0.75 4.35 4.62 2vioA1 LEU 90 HB2 0.09 0.03 -0.00 -0.04 1.64 1.72 2vioA1 LEU 90 HB3 0.06 -0.01 0.05 -0.04 1.64 1.69 2vioA1 LEU 90 HG 0.03 0.08 -0.10 -0.04 1.64 1.61 2vioA1 LEU 90 HD13 0.06 0.01 -0.16 -0.04 0.93 0.79 2vioA1 LEU 90 HD23 0.03 -0.01 -0.34 -0.04 0.89 0.53 2vioA1 HIS 91 H 0.14 0.21 0.28 -0.55 8.41 8.50 2vioA1 HIS 91 HA 0.26 0.07 0.65 -0.75 4.63 4.86 2vioA1 HIS 91 HB2 -0.52 0.19 0.26 -0.04 3.26 3.15 2vioA1 HIS 91 HB3 -0.08 0.06 0.31 -0.04 3.20 3.44 2vioA1 HIS 91 HD2 -2.06 0.03 -0.02 -0.04 6.97 4.88 2vioA1 HIS 91 HE1 0.05 0.04 -0.01 -0.04 7.75 7.79 2vioA1 LYS 92 H 0.09 0.20 0.23 -0.55 8.42 8.38 2vioA1 LYS 92 HA 0.15 0.11 0.39 -0.75 4.32 4.21 2vioA1 LYS 92 HB2 0.12 0.06 0.16 -0.04 1.87 2.17 2vioA1 LYS 92 HB3 0.11 -0.06 0.17 -0.04 1.79 1.97 2vioA1 LYS 92 HG2 0.12 0.02 -0.29 -0.04 1.46 1.27 2vioA1 LYS 92 HG3 0.10 0.02 0.04 -0.04 1.46 1.58 2vioA1 LYS 92 HD2 0.09 0.02 0.02 -0.04 1.69 1.79 2vioA1 LYS 92 HD3 0.11 -0.03 -0.01 -0.04 1.68 1.71 2vioA1 LYS 92 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 2vioA1 LYS 92 HE3 0.07 -0.01 -0.01 -0.04 2.99 2.99 2vioA1 ASP 93 H 0.67 -0.02 -0.37 -0.55 8.40 8.13 2vioA1 ASP 93 HA 0.14 0.23 0.64 -0.75 4.63 4.89 2vioA1 ASP 93 HB2 0.32 -0.05 0.01 -0.04 2.71 2.94 2vioA1 ASP 93 HB3 0.10 -0.01 0.09 -0.04 2.70 2.85 2vioA1 TYR 94 H 0.31 0.51 -0.27 -0.55 8.29 8.29 2vioA1 TYR 94 HA -0.00 0.19 0.55 -0.75 4.56 4.54 2vioA1 TYR 94 HB2 0.05 -0.03 0.21 -0.04 3.06 3.25 2vioA1 TYR 94 HB3 0.08 0.06 0.08 -0.04 2.98 3.16 2vioA1 TYR 94 HD2 0.04 0.05 -0.18 -0.04 7.15 7.02 2vioA1 TYR 94 HE2 0.16 -0.04 -0.11 -0.04 6.85 6.82 2vioA1 SER 95 H -0.54 0.38 0.33 -0.55 8.46 8.08 2vioA1 SER 95 HA -0.48 0.14 0.42 -0.75 4.49 3.81 2vioA1 SER 95 HB2 -0.17 -0.01 0.11 -0.04 3.95 3.84 2vioA1 SER 95 HB3 -0.15 0.16 -0.26 -0.04 3.93 3.64 2vioA1 ALA 96 H -0.30 0.27 0.13 -0.55 8.40 7.95 2vioA1 ALA 96 HA -0.57 0.22 0.99 -0.75 4.34 4.23 2vioA1 ALA 96 HB3 -0.42 0.02 0.02 -0.04 1.41 0.99 2vioA1 ASP 97 H -0.39 0.55 0.11 -0.55 8.40 8.13 2vioA1 ASP 97 HA -0.16 0.17 0.72 -0.75 4.63 4.61 2vioA1 ASP 97 HB2 -0.23 -0.01 0.14 -0.04 2.71 2.58 2vioA1 ASP 97 HB3 -0.15 -0.25 0.24 -0.04 2.70 2.50 2vioA1 THR 97 H -0.15 0.09 0.12 -0.55 8.28 7.79 2vioA1 THR 97 HA -0.12 0.15 0.40 -0.75 4.39 4.06 2vioA1 THR 97 HB -0.09 -0.01 0.04 -0.04 4.32 4.22 2vioA1 THR 97 HG23 -0.05 0.01 0.03 -0.04 1.22 1.17 2vioA1 LEU 97 H -0.35 -0.19 -0.17 -0.55 8.37 7.12 2vioA1 LEU 97 HA -0.21 0.24 0.69 -0.75 4.35 4.31 2vioA1 LEU 97 HB2 -0.17 -0.08 -0.04 -0.04 1.64 1.31 2vioA1 LEU 97 HB3 -0.56 0.00 -0.03 -0.04 1.64 1.01 2vioA1 LEU 97 HG 0.16 -0.03 -0.14 -0.04 1.64 1.59 2vioA1 LEU 97 HD13 0.05 0.02 -0.08 -0.04 0.93 0.87 2vioA1 LEU 97 HD23 0.24 0.01 -0.05 -0.04 0.89 1.05 2vioA1 ALA 98 H -0.76 -0.12 0.03 -0.55 8.40 7.01 2vioA1 ALA 98 HA -3.31 0.08 0.21 -0.75 4.34 0.57 2vioA1 ALA 98 HB3 -0.85 0.01 -0.01 -0.04 1.41 0.53 2vioA1 HIS 99 H -1.16 0.14 0.14 -0.55 8.41 7.00 2vioA1 HIS 99 HA -0.40 0.30 0.98 -0.75 4.63 4.76 2vioA1 HIS 99 HB2 0.06 -0.08 0.08 -0.04 3.26 3.28 2vioA1 HIS 99 HB3 0.14 -0.01 0.05 -0.04 3.20 3.34 2vioA1 HIS 99 HD2 -0.43 0.04 -0.11 -0.04 6.97 6.43 2vioA1 HIS 99 HE1 -0.11 0.01 -0.03 -0.04 7.75 7.57 2vioA1 HIS 100 H -0.23 0.82 0.29 -0.55 8.41 8.74 2vioA1 HIS 100 HA 0.02 0.12 0.91 -0.75 4.63 4.93 2vioA1 HIS 100 HB2 -0.16 0.05 0.04 -0.04 3.26 3.15 2vioA1 HIS 100 HB3 -0.05 -0.02 0.02 -0.04 3.20 3.10 2vioA1 HIS 100 HD2 -0.26 0.02 -0.30 -0.04 6.97 6.38 2vioA1 HIS 100 HE1 -0.04 0.10 -0.05 -0.04 7.75 7.71 2vioA1 ASN 101 H 0.13 0.14 0.09 -0.55 8.53 8.36 2vioA1 ASN 101 HA -0.14 0.04 0.25 -0.75 4.76 4.16 2vioA1 ASN 101 HB2 -0.15 0.18 -0.24 -0.04 2.88 2.62 2vioA1 ASN 101 HB3 -1.10 -0.06 0.10 -0.04 2.79 1.68 2vioA1 ASN 101 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.88 2vioA1 ASN 101 HD22 -0.03 0.50 -0.28 -0.04 7.74 7.89 2vioA1 ASP 102 H -0.05 0.12 -0.27 -0.55 8.40 7.64 2vioA1 ASP 102 HA 0.17 0.07 0.40 -0.75 4.63 4.52 2vioA1 ASP 102 HB2 0.25 0.03 -0.21 -0.04 2.71 2.73 2vioA1 ASP 102 HB3 0.09 0.02 0.12 -0.04 2.70 2.89 2vioA1 ILE 103 H -0.19 0.53 0.34 -0.55 8.25 8.38 2vioA1 ILE 103 HA -0.17 0.39 0.90 -0.75 4.18 4.55 2vioA1 ILE 103 HB -0.69 -0.03 -0.39 -0.04 1.89 0.74 2vioA1 ILE 103 HG12 -0.10 0.05 -0.04 -0.04 1.49 1.36 2vioA1 ILE 103 HG13 -0.17 0.13 0.12 -0.04 1.21 1.25 2vioA1 ILE 103 HG23 -1.11 0.00 -0.14 -0.04 0.93 -0.36 2vioA1 ILE 103 HD13 -0.31 -0.02 -0.10 -0.04 0.88 0.41 2vioA1 ALA 104 H 0.04 0.69 0.14 -0.55 8.40 8.71 2vioA1 ALA 104 HA 0.27 0.27 0.59 -0.75 4.34 4.70 2vioA1 ALA 104 HB3 0.13 -0.02 -0.29 -0.04 1.41 1.18 2vioA1 LEU 105 H 0.19 0.65 0.26 -0.55 8.37 8.92 2vioA1 LEU 105 HA 0.16 0.26 0.96 -0.75 4.35 4.98 2vioA1 LEU 105 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 2vioA1 LEU 105 HB3 0.22 0.06 -0.07 -0.04 1.64 1.80 2vioA1 LEU 105 HG 0.23 -0.10 -0.34 -0.04 1.64 1.40 2vioA1 LEU 105 HD13 -0.73 0.01 -0.15 -0.04 0.93 0.02 2vioA1 LEU 105 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 2vioA1 LEU 106 H 0.15 0.71 0.25 -0.55 8.37 8.94 2vioA1 LEU 106 HA -0.07 0.28 1.02 -0.75 4.35 4.83 2vioA1 LEU 106 HB2 -0.06 -0.03 0.07 -0.04 1.64 1.57 2vioA1 LEU 106 HB3 -0.13 0.03 -0.10 -0.04 1.64 1.39 2vioA1 LEU 106 HG -0.44 0.03 -0.10 -0.04 1.64 1.09 2vioA1 LEU 106 HD13 -0.38 -0.04 -0.50 -0.04 0.93 -0.03 2vioA1 LEU 106 HD23 -0.30 0.00 -0.20 -0.04 0.89 0.35 2vioA1 LYS 107 H -0.15 0.59 0.23 -0.55 8.42 8.54 2vioA1 LYS 107 HA -0.92 0.34 1.07 -0.75 4.32 4.05 2vioA1 LYS 107 HB2 -1.52 0.04 0.09 -0.04 1.87 0.44 2vioA1 LYS 107 HB3 -0.46 -0.18 0.17 -0.04 1.79 1.27 2vioA1 LYS 107 HG2 -0.59 0.02 -0.09 -0.04 1.46 0.76 2vioA1 LYS 107 HG3 -1.55 0.08 0.11 -0.04 1.46 0.06 2vioA1 LYS 107 HD2 -0.57 0.08 -0.03 -0.04 1.69 1.12 2vioA1 LYS 107 HD3 -0.32 -0.06 -0.08 -0.04 1.68 1.19 2vioA1 LYS 107 HE2 -0.24 -0.03 -0.04 -0.04 2.99 2.64 2vioA1 LYS 107 HE3 -0.44 -0.03 -0.00 -0.04 2.99 2.48 2vioA1 ILE 108 H -0.44 0.59 0.30 -0.55 8.25 8.15 2vioA1 ILE 108 HA -0.13 0.27 0.94 -0.75 4.18 4.50 2vioA1 ILE 108 HB -0.28 -0.04 -0.05 -0.04 1.89 1.49 2vioA1 ILE 108 HG12 -0.34 0.09 -0.19 -0.04 1.49 1.01 2vioA1 ILE 108 HG13 -0.44 -0.03 -0.02 -0.04 1.21 0.68 2vioA1 ILE 108 HG23 -0.16 0.02 -0.26 -0.04 0.93 0.49 2vioA1 ILE 108 HD13 -0.73 0.01 -0.18 -0.04 0.88 -0.06 2vioA1 ARG 109 H 0.05 0.58 0.30 -0.55 8.46 8.83 2vioA1 ARG 109 HA 0.13 0.28 0.26 -0.75 4.34 4.26 2vioA1 ARG 109 HB2 -0.00 -0.08 -0.16 -0.04 1.90 1.62 2vioA1 ARG 109 HB3 -0.07 0.11 -0.06 -0.04 1.80 1.74 2vioA1 ARG 109 HG2 -0.05 -0.06 -0.18 -0.04 1.67 1.34 2vioA1 ARG 109 HG3 -0.01 0.01 -0.13 -0.04 1.67 1.49 2vioA1 ARG 109 HD2 -0.03 -0.04 -0.07 -0.04 3.22 3.04 2vioA1 ARG 109 HD3 -0.06 0.03 -0.10 -0.04 3.22 3.06 2vioA1 SER 110 H 0.16 0.65 0.19 -0.55 8.46 8.92 2vioA1 SER 110 HA -0.21 0.25 0.69 -0.75 4.49 4.46 2vioA1 SER 110 HB2 -0.15 -0.09 0.20 -0.04 3.95 3.87 2vioA1 SER 110 HB3 -0.19 0.16 0.13 -0.04 3.93 3.99 2vioA1 LYS 110 H -0.12 0.19 0.20 -0.55 8.42 8.14 2vioA1 LYS 110 HA -0.05 0.15 0.41 -0.75 4.32 4.08 2vioA1 LYS 110 HB2 -0.08 -0.04 0.17 -0.04 1.87 1.88 2vioA1 LYS 110 HB3 -0.05 0.03 0.04 -0.04 1.79 1.77 2vioA1 LYS 110 HG2 -0.05 0.04 0.06 -0.04 1.46 1.47 2vioA1 LYS 110 HG3 -0.08 0.02 0.04 -0.04 1.46 1.40 2vioA1 LYS 110 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 2vioA1 LYS 110 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 2vioA1 LYS 110 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 2vioA1 LYS 110 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.90 2vioA1 GLU 110 H -0.06 -0.01 -0.26 -0.55 8.60 7.72 2vioA1 GLU 110 HA -0.03 0.20 0.56 -0.75 4.29 4.27 2vioA1 GLU 110 HB2 -0.03 -0.05 0.02 -0.04 2.09 2.00 2vioA1 GLU 110 HB3 -0.02 0.05 0.11 -0.04 1.99 2.09 2vioA1 GLU 110 HG2 -0.03 0.02 0.01 -0.04 2.34 2.31 2vioA1 GLU 110 HG3 -0.03 0.05 -0.07 -0.04 2.34 2.25 2vioA1 GLY 110 H -0.02 0.42 -0.47 -0.55 8.43 7.81 2vioA1 GLY 110 HA2 -0.02 0.10 0.19 -0.51 4.01 3.77 2vioA1 GLY 110 HA3 -0.02 0.12 0.55 -0.51 4.01 4.15 2vioA1 ARG 110 H 0.00 -0.11 -0.12 -0.55 8.46 7.68 2vioA1 ARG 110 HA 0.01 0.23 0.82 -0.75 4.34 4.64 2vioA1 ARG 110 HB2 0.02 -0.10 0.04 -0.04 1.90 1.82 2vioA1 ARG 110 HB3 0.04 0.13 0.08 -0.04 1.80 2.01 2vioA1 ARG 110 HG2 0.01 0.05 -0.08 -0.04 1.67 1.60 2vioA1 ARG 110 HG3 -0.00 0.00 -0.24 -0.04 1.67 1.39 2vioA1 ARG 110 HD2 0.01 0.03 -0.03 -0.04 3.22 3.20 2vioA1 ARG 110 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 2vioA1 CYS 111 H 0.01 0.08 0.12 -0.55 8.50 8.16 2vioA1 CYS 111 HA -0.00 0.22 0.73 -0.75 4.58 4.77 2vioA1 CYS 111 HB2 -0.02 -0.02 0.00 -0.04 2.97 2.89 2vioA1 CYS 111 HB3 -0.10 0.12 -0.33 -0.04 2.97 2.62 2vioA1 ALA 112 H -0.14 0.60 0.16 -0.55 8.40 8.48 2vioA1 ALA 112 HA 0.34 0.00 0.41 -0.75 4.34 4.35 2vioA1 ALA 112 HB3 -0.12 -0.00 -0.04 -0.04 1.41 1.21 2vioA1 GLN 113 H 0.16 0.13 0.09 -0.55 8.47 8.31 2vioA1 GLN 113 HA 0.06 0.17 0.80 -0.75 4.36 4.63 2vioA1 GLN 113 HB2 0.06 -0.00 0.02 -0.04 2.15 2.19 2vioA1 GLN 113 HB3 0.07 -0.06 0.14 -0.04 2.02 2.13 2vioA1 GLN 113 HG2 0.04 -0.08 -0.03 -0.04 2.40 2.28 2vioA1 GLN 113 HG3 0.05 0.14 -0.32 -0.04 2.39 2.22 2vioA1 GLN 113 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 2vioA1 GLN 113 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 2vioA1 PRO 114 HA 0.07 0.16 0.32 -0.51 4.44 4.48 2vioA1 PRO 114 HB2 0.05 -0.05 0.10 -0.04 2.28 2.34 2vioA1 PRO 114 HB3 0.06 0.08 0.16 -0.04 2.02 2.28 2vioA1 PRO 114 HG2 0.04 -0.00 0.07 -0.04 2.03 2.10 2vioA1 PRO 114 HG3 0.05 -0.00 -0.02 -0.04 2.03 2.02 2vioA1 PRO 114 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 2vioA1 PRO 114 HD3 0.05 0.30 -0.09 -0.04 3.65 3.87 2vioA1 SER 115 H 0.06 0.45 0.34 -0.55 8.46 8.77 2vioA1 SER 115 HA 0.04 0.15 0.58 -0.75 4.49 4.51 2vioA1 SER 115 HB2 0.03 -0.14 0.24 -0.04 3.95 4.04 2vioA1 SER 115 HB3 0.04 0.20 0.01 -0.04 3.93 4.14 2vioA1 ARG 116 H 0.03 0.15 0.16 -0.55 8.46 8.24 2vioA1 ARG 116 HA 0.03 0.16 0.51 -0.75 4.34 4.29 2vioA1 ARG 116 HB2 0.02 0.01 0.12 -0.04 1.90 2.00 2vioA1 ARG 116 HB3 0.02 -0.03 0.11 -0.04 1.80 1.86 2vioA1 ARG 116 HG2 0.01 -0.00 -0.10 -0.04 1.67 1.54 2vioA1 ARG 116 HG3 0.01 0.04 0.10 -0.04 1.67 1.78 2vioA1 ARG 116 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 2vioA1 ARG 116 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2vioA1 THR 117 H 0.03 0.04 -0.16 -0.55 8.28 7.65 2vioA1 THR 117 HA -0.01 0.25 0.77 -0.75 4.39 4.65 2vioA1 THR 117 HB 0.02 -0.04 0.03 -0.04 4.32 4.28 2vioA1 THR 117 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 2vioA1 ILE 118 H 0.05 0.12 -0.40 -0.55 8.25 7.46 2vioA1 ILE 118 HA 0.06 0.40 0.80 -0.75 4.18 4.69 2vioA1 ILE 118 HB 0.08 -0.07 0.06 -0.04 1.89 1.92 2vioA1 ILE 118 HG12 0.11 -0.05 -0.09 -0.04 1.49 1.42 2vioA1 ILE 118 HG13 0.08 -0.12 -0.60 -0.04 1.21 0.53 2vioA1 ILE 118 HG23 0.09 -0.00 -0.25 -0.04 0.93 0.73 2vioA1 ILE 118 HD13 0.15 0.02 -0.15 -0.04 0.88 0.86 2vioA1 GLN 119 H 0.11 0.60 -0.15 -0.55 8.47 8.49 2vioA1 GLN 119 HA 0.11 0.08 0.71 -0.75 4.36 4.50 2vioA1 GLN 119 HB2 0.21 -0.07 -0.20 -0.04 2.15 2.04 2vioA1 GLN 119 HB3 0.18 0.07 -0.03 -0.04 2.02 2.20 2vioA1 GLN 119 HG2 0.08 -0.02 -0.64 -0.04 2.40 1.77 2vioA1 GLN 119 HG3 0.10 -0.02 -0.12 -0.04 2.39 2.31 2vioA1 GLN 119 HE21 0.05 -0.16 -0.04 -0.04 6.97 6.78 2vioA1 GLN 119 HE22 0.06 1.01 0.17 -0.04 7.69 8.88 2vioA1 THR 120 H 0.12 0.07 0.05 -0.55 8.28 7.97 2vioA1 THR 120 HA 0.16 0.25 0.53 -0.75 4.39 4.58 2vioA1 THR 120 HB 0.07 0.18 -0.17 -0.04 4.32 4.35 2vioA1 THR 120 HG23 0.07 -0.03 -0.27 -0.04 1.22 0.96 2vioA1 ILE 121 H 0.06 0.63 0.38 -0.55 8.25 8.78 2vioA1 ILE 121 HA -0.21 0.11 0.84 -0.75 4.18 4.17 2vioA1 ILE 121 HB -0.76 -0.05 -0.04 -0.04 1.89 1.00 2vioA1 ILE 121 HG12 -0.68 -0.06 -0.20 -0.04 1.49 0.50 2vioA1 ILE 121 HG13 -0.41 0.15 -0.10 -0.04 1.21 0.82 2vioA1 ILE 121 HG23 -0.13 0.06 -0.09 -0.04 0.93 0.74 2vioA1 ILE 121 HD13 -1.44 -0.03 -0.18 -0.04 0.88 -0.82 2vioA1 SER 122 H -0.17 0.24 0.17 -0.55 8.46 8.15 2vioA1 SER 122 HA -0.05 0.08 0.65 -0.75 4.49 4.42 2vioA1 SER 122 HB2 -0.08 0.08 0.09 -0.04 3.95 3.99 2vioA1 SER 122 HB3 -0.05 0.05 0.08 -0.04 3.93 3.98 2vioA1 LEU 123 H -0.03 0.12 0.22 -0.55 8.37 8.13 2vioA1 LEU 123 HA -0.03 0.11 0.72 -0.75 4.35 4.39 2vioA1 LEU 123 HB2 -0.02 -0.05 0.12 -0.04 1.64 1.65 2vioA1 LEU 123 HB3 -0.01 0.10 0.06 -0.04 1.64 1.75 2vioA1 LEU 123 HG -0.01 0.04 0.08 -0.04 1.64 1.70 2vioA1 LEU 123 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 2vioA1 LEU 123 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2vioA1 PRO 124 HA -0.02 0.09 0.57 -0.51 4.44 4.57 2vioA1 PRO 124 HB2 0.00 0.16 0.05 -0.04 2.28 2.45 2vioA1 PRO 124 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2vioA1 PRO 124 HG2 0.02 -0.07 -0.15 -0.04 2.03 1.78 2vioA1 PRO 124 HG3 0.02 -0.01 0.01 -0.04 2.03 2.02 2vioA1 PRO 124 HD2 0.01 0.02 0.14 -0.04 3.68 3.80 2vioA1 PRO 124 HD3 -0.01 0.44 0.20 -0.04 3.65 4.23 2vioA1 SER 125 H -0.01 0.12 0.14 -0.55 8.46 8.16 2vioA1 SER 125 HA -0.02 0.18 0.80 -0.75 4.49 4.69 2vioA1 SER 125 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.95 2vioA1 SER 125 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 2vioA1 MET 126 H -0.04 0.11 0.13 -0.55 8.47 8.12 2vioA1 MET 126 HA -0.23 0.08 0.29 -0.75 4.52 3.90 2vioA1 MET 126 HB2 -0.07 -0.01 0.16 -0.04 2.15 2.19 2vioA1 MET 126 HB3 -0.00 0.01 0.10 -0.04 2.03 2.09 2vioA1 MET 126 HG2 0.05 -0.00 -0.04 -0.04 2.63 2.59 2vioA1 MET 126 HG3 -0.74 0.05 0.06 -0.04 2.56 1.89 2vioA1 MET 126 HE3 0.03 0.00 -0.00 -0.04 2.10 2.09 2vioA1 TYR 127 H -0.55 0.44 0.23 -0.55 8.29 7.86 2vioA1 TYR 127 HA 0.04 -0.02 0.24 -0.75 4.56 4.07 2vioA1 TYR 127 HB2 -0.05 0.09 0.04 -0.04 3.06 3.11 2vioA1 TYR 127 HB3 -0.04 -0.03 0.20 -0.04 2.98 3.07 2vioA1 TYR 127 HD2 -0.60 0.01 -0.08 -0.04 7.15 6.45 2vioA1 TYR 127 HE2 -0.54 -0.01 0.03 -0.04 6.85 6.29 2vioA1 ASN 128 H 0.03 0.46 -0.34 -0.55 8.53 8.13 2vioA1 ASN 128 HA 0.07 0.16 0.89 -0.75 4.76 5.13 2vioA1 ASN 128 HB2 0.03 0.05 -0.18 -0.04 2.88 2.73 2vioA1 ASN 128 HB3 0.02 -0.04 0.12 -0.04 2.79 2.84 2vioA1 ASN 128 HD21 0.01 -0.07 -0.15 -0.04 7.03 6.78 2vioA1 ASN 128 HD22 0.03 0.08 -0.06 -0.04 7.74 7.75 2vioA1 ASP 129 H 0.08 0.25 0.04 -0.55 8.40 8.22 2vioA1 ASP 129 HA 0.04 0.21 0.85 -0.75 4.63 4.97 2vioA1 ASP 129 HB2 0.10 -0.02 -0.03 -0.04 2.71 2.72 2vioA1 ASP 129 HB3 0.06 0.08 -0.03 -0.04 2.70 2.77 2vioA1 PRO 130 HA -0.01 0.02 0.44 -0.51 4.44 4.37 2vioA1 PRO 130 HB2 -0.02 0.07 -0.06 -0.04 2.28 2.23 2vioA1 PRO 130 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 2vioA1 PRO 130 HG2 -0.03 0.01 -0.03 -0.04 2.03 1.95 2vioA1 PRO 130 HG3 -0.02 0.05 -0.02 -0.04 2.03 2.00 2vioA1 PRO 130 HD2 0.01 0.08 0.09 -0.04 3.68 3.81 2vioA1 PRO 130 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 2vioA1 GLN 131 H -0.04 0.05 0.16 -0.55 8.47 8.10 2vioA1 GLN 131 HA -0.02 0.07 0.56 -0.75 4.36 4.21 2vioA1 GLN 131 HB2 -0.14 -0.02 0.08 -0.04 2.15 2.02 2vioA1 GLN 131 HB3 -0.29 0.05 0.07 -0.04 2.02 1.80 2vioA1 GLN 131 HG2 -0.06 0.03 0.07 -0.04 2.40 2.40 2vioA1 GLN 131 HG3 -0.06 -0.02 0.11 -0.04 2.39 2.37 2vioA1 GLN 131 HE21 -0.06 -0.01 0.02 -0.04 6.97 6.89 2vioA1 GLN 131 HE22 -0.04 0.02 0.03 -0.04 7.69 7.65 2vioA1 PHE 132 H 0.02 0.04 0.12 -0.55 8.34 7.98 2vioA1 PHE 132 HA -0.02 0.08 0.26 -0.75 4.62 4.19 2vioA1 PHE 132 HB2 -0.01 0.06 -0.11 -0.04 3.15 3.04 2vioA1 PHE 132 HB3 0.01 -0.01 -0.10 -0.04 3.06 2.92 2vioA1 PHE 132 HD2 0.01 0.06 -0.06 -0.04 7.28 7.24 2vioA1 PHE 132 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 2vioA1 PHE 132 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 2vioA1 GLY 133 H 0.14 0.69 0.23 -0.55 8.43 8.94 2vioA1 GLY 133 HA2 0.05 -0.01 0.38 -0.51 4.01 3.92 2vioA1 GLY 133 HA3 -0.02 0.13 0.76 -0.51 4.01 4.37 2vioA1 THR 134 H -0.03 0.40 -0.27 -0.55 8.28 7.83 2vioA1 THR 134 HA -0.04 0.02 0.47 -0.75 4.39 4.08 2vioA1 THR 134 HB -0.03 -0.06 -0.02 -0.04 4.32 4.17 2vioA1 THR 134 HG23 -0.04 0.03 -0.09 -0.04 1.22 1.08 2vioA1 SER 135 H -0.04 0.11 0.24 -0.55 8.46 8.22 2vioA1 SER 135 HA -0.05 0.22 0.72 -0.75 4.49 4.63 2vioA1 SER 135 HB2 -0.03 -0.05 0.19 -0.04 3.95 4.01 2vioA1 SER 135 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 2vioA1 CYS 136 H -0.06 0.79 0.47 -0.55 8.50 9.15 2vioA1 CYS 136 HA -0.04 0.14 0.94 -0.75 4.58 4.86 2vioA1 CYS 136 HB2 -0.12 -0.06 -0.12 -0.04 2.97 2.63 2vioA1 CYS 136 HB3 -0.09 0.10 -0.17 -0.04 2.97 2.77 2vioA1 GLU 137 H -0.02 0.65 0.37 -0.55 8.60 9.06 2vioA1 GLU 137 HA -0.02 0.25 1.27 -0.75 4.29 5.03 2vioA1 GLU 137 HB2 0.02 0.09 0.15 -0.04 2.09 2.31 2vioA1 GLU 137 HB3 0.02 -0.07 0.01 -0.04 1.99 1.92 2vioA1 GLU 137 HG2 0.09 -0.01 0.13 -0.04 2.34 2.51 2vioA1 GLU 137 HG3 0.12 -0.00 -0.24 -0.04 2.34 2.18 2vioA1 ILE 138 H -0.01 0.46 0.31 -0.55 8.25 8.47 2vioA1 ILE 138 HA 0.07 0.44 0.92 -0.75 4.18 4.86 2vioA1 ILE 138 HB 0.09 0.07 -0.02 -0.04 1.89 1.99 2vioA1 ILE 138 HG12 0.01 -0.04 -0.19 -0.04 1.49 1.22 2vioA1 ILE 138 HG13 0.00 -0.01 -0.24 -0.04 1.21 0.92 2vioA1 ILE 138 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 2vioA1 ILE 138 HD13 0.08 -0.01 -0.32 -0.04 0.88 0.59 2vioA1 THR 139 H 0.08 0.42 0.24 -0.55 8.28 8.46 2vioA1 THR 139 HA -0.17 0.28 1.08 -0.75 4.39 4.84 2vioA1 THR 139 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 2vioA1 THR 139 HG23 -0.64 0.02 -0.05 -0.04 1.22 0.50 2vioA1 GLY 140 H -0.38 0.60 0.32 -0.55 8.43 8.43 2vioA1 GLY 140 HA2 -0.42 0.06 0.36 -0.51 4.01 3.49 2vioA1 GLY 140 HA3 -0.08 0.03 0.53 -0.51 4.01 3.99 2vioA1 PHE 141 H 0.06 0.21 0.07 -0.55 8.34 8.12 2vioA1 PHE 141 HA -0.18 0.19 0.62 -0.75 4.62 4.50 2vioA1 PHE 141 HB2 -0.74 0.00 -0.01 -0.04 3.15 2.36 2vioA1 PHE 141 HB3 -0.58 0.03 0.07 -0.04 3.06 2.54 2vioA1 PHE 141 HD2 -0.10 0.10 -0.23 -0.04 7.28 7.01 2vioA1 PHE 141 HE2 0.12 0.02 -0.32 -0.04 7.38 7.16 2vioA1 PHE 141 HZ 0.02 -0.09 -0.76 -0.04 7.32 6.45 2vioA1 GLY 142 H -0.06 -0.04 -0.46 -0.55 8.43 7.31 2vioA1 GLY 142 HA2 -0.32 0.02 0.18 -0.51 4.01 3.38 2vioA1 GLY 142 HA3 -0.04 -0.09 -0.07 -0.51 4.01 3.30 2vioA1 LYS 143 H 0.17 0.52 0.07 -0.55 8.42 8.62 2vioA1 LYS 143 HA 0.19 0.02 0.33 -0.75 4.32 4.11 2vioA1 LYS 143 HB2 0.11 -0.16 -0.12 -0.04 1.87 1.66 2vioA1 LYS 143 HB3 0.10 -0.01 -0.11 -0.04 1.79 1.72 2vioA1 LYS 143 HG2 0.18 0.04 -0.18 -0.04 1.46 1.46 2vioA1 LYS 143 HG3 0.35 0.13 -0.02 -0.04 1.46 1.88 2vioA1 LYS 143 HD2 0.12 -0.21 -0.04 -0.04 1.69 1.52 2vioA1 LYS 143 HD3 0.09 0.15 -0.06 -0.04 1.68 1.82 2vioA1 LYS 143 HE2 0.06 0.04 -0.18 -0.04 2.99 2.86 2vioA1 LYS 143 HE3 0.15 -0.11 -0.10 -0.04 2.99 2.89 2vioA1 GLU 144 H 0.07 0.05 0.15 -0.55 8.60 8.32 2vioA1 GLU 144 HA -0.00 0.58 0.63 -0.75 4.29 4.74 2vioA1 GLU 144 HB2 0.03 -0.13 -0.00 -0.04 2.09 1.95 2vioA1 GLU 144 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 2vioA1 GLU 144 HG2 -0.00 0.28 -0.00 -0.04 2.34 2.57 2vioA1 GLU 144 HG3 0.07 -0.05 0.05 -0.04 2.34 2.37 2vioA1 ASN 145 H 0.04 0.17 0.03 -0.55 8.53 8.22 2vioA1 ASN 145 HA 0.03 0.20 0.38 -0.75 4.76 4.62 2vioA1 ASN 145 HB2 0.03 -0.12 0.01 -0.04 2.88 2.76 2vioA1 ASN 145 HB3 0.03 -0.03 0.07 -0.04 2.79 2.82 2vioA1 ASN 145 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 2vioA1 ASN 145 HD22 0.02 -0.01 0.12 -0.04 7.74 7.83 2vioA1 SER 146 H 0.04 0.23 0.05 -0.55 8.46 8.23 2vioA1 SER 146 HA 0.06 0.09 0.31 -0.75 4.49 4.19 2vioA1 SER 146 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 2vioA1 SER 146 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 2vioA1 THR 147 H 0.04 -0.01 -0.35 -0.55 8.28 7.41 2vioA1 THR 147 HA 0.06 0.13 0.48 -0.75 4.39 4.31 2vioA1 THR 147 HB 0.05 0.01 0.02 -0.04 4.32 4.36 2vioA1 THR 147 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.19 2vioA1 ASP 148 H 0.04 0.32 -0.26 -0.55 8.40 7.96 2vioA1 ASP 148 HA 0.00 -0.05 0.46 -0.75 4.63 4.28 2vioA1 ASP 148 HB2 0.03 0.12 0.15 -0.04 2.71 2.98 2vioA1 ASP 148 HB3 -0.05 0.17 0.11 -0.04 2.70 2.89 2vioA1 TYR 149 H -0.27 -0.02 0.23 -0.55 8.29 7.67 2vioA1 TYR 149 HA -0.04 0.24 0.79 -0.75 4.56 4.80 2vioA1 TYR 149 HB2 -0.04 -0.01 0.13 -0.04 3.06 3.10 2vioA1 TYR 149 HB3 -0.02 0.07 0.04 -0.04 2.98 3.03 2vioA1 TYR 149 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.08 2vioA1 TYR 149 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 2vioA1 LEU 150 H -0.52 -0.07 0.15 -0.55 8.37 7.38 2vioA1 LEU 150 HA -0.27 0.22 0.92 -0.75 4.35 4.45 2vioA1 LEU 150 HB2 -0.32 -0.06 0.05 -0.04 1.64 1.28 2vioA1 LEU 150 HB3 -0.16 0.11 0.09 -0.04 1.64 1.64 2vioA1 LEU 150 HG -1.00 -0.11 -0.09 -0.04 1.64 0.40 2vioA1 LEU 150 HD13 -0.13 -0.00 -0.00 -0.04 0.93 0.76 2vioA1 LEU 150 HD23 -0.02 0.06 -0.03 -0.04 0.89 0.86 2vioA1 TYR 151 H -0.15 0.10 0.09 -0.55 8.29 7.77 2vioA1 TYR 151 HA 0.01 0.13 0.61 -0.75 4.56 4.55 2vioA1 TYR 151 HB2 -0.05 -0.14 0.05 -0.04 3.06 2.87 2vioA1 TYR 151 HB3 -0.02 0.41 0.08 -0.04 2.98 3.40 2vioA1 TYR 151 HD2 0.04 -0.03 -0.09 -0.04 7.15 7.02 2vioA1 TYR 151 HE2 0.15 0.07 -0.12 -0.04 6.85 6.91 2vioA1 PRO 152 HA 0.10 -0.05 0.50 -0.51 4.44 4.48 2vioA1 PRO 152 HB2 0.28 0.07 -0.04 -0.04 2.28 2.54 2vioA1 PRO 152 HB3 0.23 -0.04 0.08 -0.04 2.02 2.25 2vioA1 PRO 152 HG2 0.18 -0.03 -0.07 -0.04 2.03 2.07 2vioA1 PRO 152 HG3 0.10 0.19 -0.08 -0.04 2.03 2.19 2vioA1 PRO 152 HD2 0.18 0.38 -0.10 -0.04 3.68 4.10 2vioA1 PRO 152 HD3 0.14 -0.05 0.02 -0.04 3.65 3.72 2vioA1 GLU 153 H 0.04 0.07 0.18 -0.55 8.60 8.34 2vioA1 GLU 153 HA -0.00 0.10 0.61 -0.75 4.29 4.24 2vioA1 GLU 153 HB2 -0.04 0.00 0.16 -0.04 2.09 2.18 2vioA1 GLU 153 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 2vioA1 GLU 153 HG2 -0.02 0.09 0.01 -0.04 2.34 2.38 2vioA1 GLU 153 HG3 -0.03 0.01 0.03 -0.04 2.34 2.30 2vioA1 GLN 154 H 0.05 0.06 -0.04 -0.55 8.47 7.99 2vioA1 GLN 154 HA 0.12 0.20 0.99 -0.75 4.36 4.92 2vioA1 GLN 154 HB2 -0.24 -0.10 0.04 -0.04 2.15 1.81 2vioA1 GLN 154 HB3 -0.43 -0.04 0.11 -0.04 2.02 1.62 2vioA1 GLN 154 HG2 -0.15 -0.12 0.06 -0.04 2.40 2.15 2vioA1 GLN 154 HG3 0.05 0.31 0.08 -0.04 2.39 2.79 2vioA1 GLN 154 HE21 -0.02 -0.23 0.08 -0.04 6.97 6.77 2vioA1 GLN 154 HE22 -0.02 0.58 0.33 -0.04 7.69 8.54 2vioA1 LEU 155 H 0.00 0.48 0.27 -0.55 8.37 8.57 2vioA1 LEU 155 HA -0.79 0.10 0.36 -0.75 4.35 3.26 2vioA1 LEU 155 HB2 -0.53 0.07 0.06 -0.04 1.64 1.20 2vioA1 LEU 155 HB3 -0.27 -0.07 -0.09 -0.04 1.64 1.18 2vioA1 LEU 155 HG -0.57 0.07 -0.16 -0.04 1.64 0.94 2vioA1 LEU 155 HD13 -1.55 0.03 -0.20 -0.04 0.93 -0.84 2vioA1 LEU 155 HD23 -0.41 -0.01 -0.20 -0.04 0.89 0.23 2vioA1 LYS 156 H -0.36 0.49 0.32 -0.55 8.42 8.31 2vioA1 LYS 156 HA -0.12 0.19 1.04 -0.75 4.32 4.68 2vioA1 LYS 156 HB2 -0.16 0.08 0.00 -0.04 1.87 1.75 2vioA1 LYS 156 HB3 -0.21 0.03 -0.04 -0.04 1.79 1.53 2vioA1 LYS 156 HG2 -0.32 -0.11 -0.26 -0.04 1.46 0.73 2vioA1 LYS 156 HG3 0.02 0.11 -0.22 -0.04 1.46 1.32 2vioA1 LYS 156 HD2 -0.27 -0.16 -0.08 -0.04 1.69 1.13 2vioA1 LYS 156 HD3 -0.14 0.22 -0.08 -0.04 1.68 1.63 2vioA1 LYS 156 HE2 -0.30 0.04 -0.21 -0.04 2.99 2.48 2vioA1 LYS 156 HE3 -0.77 -0.22 -0.26 -0.04 2.99 1.69 2vioA1 MET 157 H -0.14 0.65 0.35 -0.55 8.47 8.79 2vioA1 MET 157 HA -0.11 0.00 0.87 -0.75 4.52 4.53 2vioA1 MET 157 HB2 -0.06 0.00 0.15 -0.04 2.15 2.20 2vioA1 MET 157 HB3 -0.12 0.00 -0.10 -0.04 2.03 1.77 2vioA1 MET 157 HG2 -0.07 0.00 -0.10 -0.04 2.63 2.42 2vioA1 MET 157 HG3 -0.08 0.00 -0.01 -0.04 2.56 2.42 2vioA1 MET 157 HE3 -0.01 0.03 -0.10 -0.04 2.10 1.97 2vioA1 THR 158 H -0.05 0.56 0.36 -0.55 8.28 8.60 2vioA1 THR 158 HA -0.06 0.06 0.34 -0.75 4.39 3.98 2vioA1 THR 158 HB -0.07 0.19 -0.22 -0.04 4.32 4.18 2vioA1 THR 158 HG23 -0.03 -0.00 -0.36 -0.04 1.22 0.79 2vioA1 VAL 159 H -0.05 0.20 0.17 -0.55 8.24 8.01 2vioA1 VAL 159 HA -0.04 0.34 1.11 -0.75 4.13 4.78 2vioA1 VAL 159 HB -0.04 -0.06 0.09 -0.04 2.12 2.06 2vioA1 VAL 159 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.80 2vioA1 VAL 159 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 2vioA1 VAL 160 H -0.06 0.70 0.31 -0.55 8.24 8.64 2vioA1 VAL 160 HA -0.09 0.13 0.65 -0.75 4.13 4.07 2vioA1 VAL 160 HB -0.08 -0.03 -0.13 -0.04 2.12 1.83 2vioA1 VAL 160 HG13 -0.04 -0.02 -0.41 -0.04 0.97 0.47 2vioA1 VAL 160 HG23 -0.09 0.00 -0.29 -0.04 0.95 0.53 2vioA1 LYS 161 H -0.11 0.61 0.29 -0.55 8.42 8.65 2vioA1 LYS 161 HA -0.06 0.37 0.97 -0.75 4.32 4.85 2vioA1 LYS 161 HB2 -0.09 -0.02 0.08 -0.04 1.87 1.81 2vioA1 LYS 161 HB3 -0.03 0.02 -0.09 -0.04 1.79 1.64 2vioA1 LYS 161 HG2 -0.06 0.03 -0.21 -0.04 1.46 1.18 2vioA1 LYS 161 HG3 -0.08 -0.08 -0.05 -0.04 1.46 1.21 2vioA1 LYS 161 HD2 -0.06 -0.08 0.02 -0.04 1.69 1.54 2vioA1 LYS 161 HD3 -0.03 0.15 0.03 -0.04 1.68 1.78 2vioA1 LYS 161 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 2vioA1 LYS 161 HE3 -0.05 -0.06 -0.00 -0.04 2.99 2.83 2vioA1 LEU 162 H -0.03 0.60 0.17 -0.55 8.37 8.57 2vioA1 LEU 162 HA -0.04 0.18 0.59 -0.75 4.35 4.32 2vioA1 LEU 162 HB2 0.01 -0.01 0.13 -0.04 1.64 1.72 2vioA1 LEU 162 HB3 0.06 -0.03 -0.12 -0.04 1.64 1.51 2vioA1 LEU 162 HG -0.02 0.03 -0.08 -0.04 1.64 1.53 2vioA1 LEU 162 HD13 -0.11 0.02 -0.18 -0.04 0.93 0.62 2vioA1 LEU 162 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 2vioA1 ILE 163 H -0.01 0.79 0.30 -0.55 8.25 8.78 2vioA1 ILE 163 HA 0.00 0.06 0.82 -0.75 4.18 4.31 2vioA1 ILE 163 HB 0.01 0.01 -0.11 -0.04 1.89 1.75 2vioA1 ILE 163 HG12 0.01 -0.01 -0.10 -0.04 1.49 1.35 2vioA1 ILE 163 HG13 -0.03 0.10 -0.32 -0.04 1.21 0.92 2vioA1 ILE 163 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.76 2vioA1 ILE 163 HD13 0.06 -0.01 -0.23 -0.04 0.88 0.66 2vioA1 SER 164 H -0.28 0.11 0.14 -0.55 8.46 7.88 2vioA1 SER 164 HA -0.08 0.13 0.47 -0.75 4.49 4.25 2vioA1 SER 164 HB2 -0.46 0.01 0.14 -0.04 3.95 3.59 2vioA1 SER 164 HB3 -1.54 0.11 0.15 -0.04 3.93 2.61 2vioA1 HIS 165 H 0.13 0.19 0.19 -0.55 8.41 8.37 2vioA1 HIS 165 HA -0.02 0.15 0.50 -0.75 4.63 4.51 2vioA1 HIS 165 HB2 -0.00 -0.04 0.15 -0.04 3.26 3.32 2vioA1 HIS 165 HB3 -0.00 0.06 -0.05 -0.04 3.20 3.17 2vioA1 HIS 165 HD2 0.04 0.00 -0.23 -0.04 6.97 6.74 2vioA1 HIS 165 HE1 0.01 0.05 0.16 -0.04 7.75 7.92 2vioA1 ARG 166 H -0.05 0.05 -0.15 -0.55 8.46 7.75 2vioA1 ARG 166 HA -0.04 0.14 0.28 -0.75 4.34 3.96 2vioA1 ARG 166 HB2 -0.06 0.00 0.07 -0.04 1.90 1.88 2vioA1 ARG 166 HB3 -0.14 -0.05 0.01 -0.04 1.80 1.58 2vioA1 ARG 166 HG2 -0.05 0.04 -0.01 -0.04 1.67 1.61 2vioA1 ARG 166 HG3 -0.04 0.02 -0.01 -0.04 1.67 1.60 2vioA1 ARG 166 HD2 -0.11 -0.02 -0.21 -0.04 3.22 2.84 2vioA1 ARG 166 HD3 -0.06 0.03 -0.09 -0.04 3.22 3.06 2vioA1 GLU 167 H -0.23 -0.01 -0.25 -0.55 8.60 7.56 2vioA1 GLU 167 HA -0.32 0.08 0.50 -0.75 4.29 3.79 2vioA1 GLU 167 HB2 -0.25 -0.06 0.09 -0.04 2.09 1.83 2vioA1 GLU 167 HB3 -0.23 0.06 0.06 -0.04 1.99 1.84 2vioA1 GLU 167 HG2 -0.52 0.06 -0.19 -0.04 2.34 1.65 2vioA1 GLU 167 HG3 -0.38 0.01 0.04 -0.04 2.34 1.96 2vioA1 CYS 168 H -0.17 0.44 -0.30 -0.55 8.50 7.92 2vioA1 CYS 168 HA -0.08 0.05 0.14 -0.75 4.58 3.93 2vioA1 CYS 168 HB2 -0.08 0.04 -0.01 -0.04 2.97 2.87 2vioA1 CYS 168 HB3 -0.08 0.05 0.00 -0.04 2.97 2.91 2vioA1 GLN 169 H -0.09 0.34 -0.43 -0.55 8.47 7.74 2vioA1 GLN 169 HA 0.06 0.24 0.72 -0.75 4.36 4.63 2vioA1 GLN 169 HB2 0.01 0.00 0.02 -0.04 2.15 2.14 2vioA1 GLN 169 HB3 0.04 -0.13 0.03 -0.04 2.02 1.92 2vioA1 GLN 169 HG2 0.12 0.25 -0.00 -0.04 2.40 2.73 2vioA1 GLN 169 HG3 0.10 -0.05 -0.09 -0.04 2.39 2.32 2vioA1 GLN 169 HE21 0.10 -0.18 0.01 -0.04 6.97 6.86 2vioA1 GLN 169 HE22 0.15 0.85 0.13 -0.04 7.69 8.79 2vioA1 GLN 170 H -0.26 0.42 -0.30 -0.55 8.47 7.78 2vioA1 GLN 170 HA -0.07 0.12 0.68 -0.75 4.36 4.33 2vioA1 GLN 170 HB2 -0.61 0.01 0.11 -0.04 2.15 1.61 2vioA1 GLN 170 HB3 -0.23 -0.07 0.10 -0.04 2.02 1.77 2vioA1 GLN 170 HG2 -0.12 -0.03 0.08 -0.04 2.40 2.29 2vioA1 GLN 170 HG3 -0.33 0.25 0.21 -0.04 2.39 2.47 2vioA1 GLN 170 HE21 0.12 -0.02 0.01 -0.04 6.97 7.04 2vioA1 GLN 170 HE22 0.05 -0.00 0.03 -0.04 7.69 7.73 2vioA1 PRO 170 HA 0.05 0.04 0.30 -0.51 4.44 4.32 2vioA1 PRO 170 HB2 0.11 0.02 0.04 -0.04 2.28 2.42 2vioA1 PRO 170 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 2vioA1 PRO 170 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 2vioA1 PRO 170 HG3 0.04 0.05 0.12 -0.04 2.03 2.20 2vioA1 PRO 170 HD2 0.09 0.07 0.23 -0.04 3.68 4.03 2vioA1 PRO 170 HD3 0.01 0.21 0.30 -0.04 3.65 4.13 2vioA1 HIS 170 H 0.11 0.03 -0.29 -0.55 8.41 7.72 2vioA1 HIS 170 HA 0.01 0.16 0.54 -0.75 4.63 4.59 2vioA1 HIS 170 HB2 -0.02 0.05 0.09 -0.04 3.26 3.34 2vioA1 HIS 170 HB3 0.01 -0.05 0.02 -0.04 3.20 3.14 2vioA1 HIS 170 HD2 0.06 0.04 -0.13 -0.04 6.97 6.90 2vioA1 HIS 170 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 2vioA1 TYR 171 H -0.14 0.13 -0.45 -0.55 8.29 7.27 2vioA1 TYR 171 HA -0.41 0.46 0.92 -0.75 4.56 4.77 2vioA1 TYR 171 HB2 -0.28 -0.01 0.20 -0.04 3.06 2.93 2vioA1 TYR 171 HB3 -0.35 0.03 0.27 -0.04 2.98 2.89 2vioA1 TYR 171 HD2 -0.48 -0.11 -0.14 -0.04 7.15 6.37 2vioA1 TYR 171 HE2 0.12 -0.08 -0.08 -0.04 6.85 6.76 2vioA1 TYR 172 H 0.10 0.40 0.25 -0.55 8.29 8.48 2vioA1 TYR 172 HA 0.13 0.22 0.90 -0.75 4.56 5.05 2vioA1 TYR 172 HB2 0.16 0.13 0.02 -0.04 3.06 3.32 2vioA1 TYR 172 HB3 0.33 -0.19 0.03 -0.04 2.98 3.11 2vioA1 TYR 172 HD2 0.10 -0.00 -0.06 -0.04 7.15 7.15 2vioA1 TYR 172 HE2 -0.02 0.05 -0.07 -0.04 6.85 6.76 2vioA1 GLY 173 H 0.08 0.45 -0.15 -0.55 8.43 8.27 2vioA1 GLY 173 HA2 0.06 0.26 0.01 -0.51 4.01 3.83 2vioA1 GLY 173 HA3 0.09 -0.05 0.28 -0.51 4.01 3.82 2vioA1 SER 174 H 0.08 0.09 0.17 -0.55 8.46 8.25 2vioA1 SER 174 HA 0.10 0.24 0.62 -0.75 4.49 4.70 2vioA1 SER 174 HB2 0.05 -0.02 0.09 -0.04 3.95 4.03 2vioA1 SER 174 HB3 0.06 -0.00 0.16 -0.04 3.93 4.11 2vioA1 GLU 175 H 0.15 0.45 -0.25 -0.55 8.60 8.40 2vioA1 GLU 175 HA 0.09 0.00 0.51 -0.75 4.29 4.14 2vioA1 GLU 175 HB2 0.24 0.18 0.03 -0.04 2.09 2.50 2vioA1 GLU 175 HB3 -0.05 -0.16 -0.02 -0.04 1.99 1.71 2vioA1 GLU 175 HG2 -0.01 -0.11 0.03 -0.04 2.34 2.21 2vioA1 GLU 175 HG3 0.08 -0.01 0.04 -0.04 2.34 2.41 2vioA1 VAL 176 H 0.27 0.29 -0.27 -0.55 8.24 7.98 2vioA1 VAL 176 HA 0.34 0.01 0.73 -0.75 4.13 4.45 2vioA1 VAL 176 HB 0.20 0.11 -0.07 -0.04 2.12 2.32 2vioA1 VAL 176 HG13 0.08 -0.03 -0.22 -0.04 0.97 0.77 2vioA1 VAL 176 HG23 0.23 -0.01 -0.11 -0.04 0.95 1.02 2vioA1 THR 177 H 0.23 0.06 0.04 -0.55 8.28 8.07 2vioA1 THR 177 HA 0.15 0.30 0.84 -0.75 4.39 4.93 2vioA1 THR 177 HB 0.11 -0.09 0.15 -0.04 4.32 4.45 2vioA1 THR 177 HG23 0.20 0.09 -0.15 -0.04 1.22 1.32 2vioA1 THR 178 H 0.06 0.17 0.16 -0.55 8.28 8.13 2vioA1 THR 178 HA -0.29 0.14 0.35 -0.75 4.39 3.84 2vioA1 THR 178 HB -0.01 0.04 0.12 -0.04 4.32 4.42 2vioA1 THR 178 HG23 -0.07 0.01 0.05 -0.04 1.22 1.17 2vioA1 LYS 179 H 0.09 -0.00 -0.24 -0.55 8.42 7.72 2vioA1 LYS 179 HA -0.15 0.20 0.73 -0.75 4.32 4.35 2vioA1 LYS 179 HB2 0.15 -0.04 0.07 -0.04 1.87 2.01 2vioA1 LYS 179 HB3 0.20 -0.01 0.18 -0.04 1.79 2.12 2vioA1 LYS 179 HG2 -0.01 0.10 0.04 -0.04 1.46 1.55 2vioA1 LYS 179 HG3 0.09 -0.09 -0.06 -0.04 1.46 1.35 2vioA1 LYS 179 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 2vioA1 LYS 179 HD3 0.06 -0.03 0.03 -0.04 1.68 1.70 2vioA1 LYS 179 HE2 0.14 -0.11 0.04 -0.04 2.99 3.03 2vioA1 LYS 179 HE3 -0.33 0.07 0.03 -0.04 2.99 2.72 2vioA1 MET 180 H 0.17 0.38 -0.45 -0.55 8.47 8.02 2vioA1 MET 180 HA 0.12 0.20 1.01 -0.75 4.52 5.10 2vioA1 MET 180 HB2 0.17 0.03 0.02 -0.04 2.15 2.33 2vioA1 MET 180 HB3 0.06 0.02 0.06 -0.04 2.03 2.12 2vioA1 MET 180 HG2 0.22 0.06 -0.10 -0.04 2.63 2.77 2vioA1 MET 180 HG3 0.20 -0.20 -0.34 -0.04 2.56 2.18 2vioA1 MET 180 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.05 2vioA1 LEU 181 H 0.08 0.63 0.30 -0.55 8.37 8.84 2vioA1 LEU 181 HA -0.03 0.15 0.77 -0.75 4.35 4.49 2vioA1 LEU 181 HB2 0.07 -0.05 -0.06 -0.04 1.64 1.56 2vioA1 LEU 181 HB3 0.00 0.06 -0.16 -0.04 1.64 1.50 2vioA1 LEU 181 HG 0.07 -0.05 -0.22 -0.04 1.64 1.39 2vioA1 LEU 181 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.71 2vioA1 LEU 181 HD23 0.14 0.04 -0.02 -0.04 0.89 1.02 2vioA1 CYS 182 H -0.14 0.19 0.11 -0.55 8.50 8.11 2vioA1 CYS 182 HA 0.04 0.39 1.03 -0.75 4.58 5.28 2vioA1 CYS 182 HB2 -0.03 -0.05 0.04 -0.04 2.97 2.89 2vioA1 CYS 182 HB3 0.07 0.03 0.00 -0.04 2.97 3.04 2vioA1 ALA 183 H 0.15 0.72 0.27 -0.55 8.40 9.00 2vioA1 ALA 183 HA -0.03 0.24 0.59 -0.75 4.34 4.38 2vioA1 ALA 183 HB3 -0.16 -0.02 -0.24 -0.04 1.41 0.95 2vioA1 ALA 184 H -0.11 0.63 0.29 -0.55 8.40 8.66 2vioA1 ALA 184 HA -0.08 0.11 0.70 -0.75 4.34 4.31 2vioA1 ALA 184 HB3 -0.36 0.01 -0.09 -0.04 1.41 0.94 2vioA1 ASP 185 H -0.33 0.24 0.23 -0.55 8.40 7.99 2vioA1 ASP 185 HA -0.23 0.21 0.84 -0.75 4.63 4.69 2vioA1 ASP 185 HB2 -0.13 0.23 0.20 -0.04 2.71 2.97 2vioA1 ASP 185 HB3 -0.21 -0.10 0.24 -0.04 2.70 2.59 2vioA1 PRO 185 HA -0.43 0.10 0.29 -0.51 4.44 3.89 2vioA1 PRO 185 HB2 -0.11 0.03 0.06 -0.04 2.28 2.22 2vioA1 PRO 185 HB3 -0.10 0.05 0.11 -0.04 2.02 2.03 2vioA1 PRO 185 HG2 -0.10 0.07 0.10 -0.04 2.03 2.06 2vioA1 PRO 185 HG3 -0.12 0.07 0.09 -0.04 2.03 2.03 2vioA1 PRO 185 HD2 -0.16 0.08 0.25 -0.04 3.68 3.81 2vioA1 PRO 185 HD3 -0.19 0.22 0.33 -0.04 3.65 3.97 2vioA1 GLN 185 H -0.20 0.05 -0.21 -0.55 8.47 7.56 2vioA1 GLN 185 HA 0.03 0.22 0.71 -0.75 4.36 4.57 2vioA1 GLN 185 HB2 -0.05 -0.06 0.05 -0.04 2.15 2.05 2vioA1 GLN 185 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2vioA1 GLN 185 HG2 -0.03 -0.06 -0.07 -0.04 2.40 2.20 2vioA1 GLN 185 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 2vioA1 GLN 185 HE21 0.05 0.01 -0.04 -0.04 6.97 6.96 2vioA1 GLN 185 HE22 0.01 -0.05 -0.15 -0.04 7.69 7.46 2vioA1 TRP 186 H -0.63 0.49 -0.44 -0.55 7.97 6.85 2vioA1 TRP 186 HA -0.02 -0.03 0.25 -0.75 4.62 4.07 2vioA1 TRP 186 HB2 -0.02 0.13 -0.09 -0.04 3.23 3.21 2vioA1 TRP 186 HB3 -0.03 -0.00 -0.18 -0.04 3.23 2.98 2vioA1 TRP 186 HD1 -0.01 0.04 -0.22 -0.04 7.22 6.98 2vioA1 TRP 186 HE1 0.01 0.03 0.01 -0.04 10.20 10.20 2vioA1 TRP 186 HE3 -0.05 0.04 -0.25 -0.04 7.59 7.28 2vioA1 TRP 186 HZ2 0.03 0.05 -0.03 -0.04 7.44 7.45 2vioA1 TRP 186 HZ3 -0.10 0.06 -0.47 -0.04 7.13 6.57 2vioA1 TRP 186 HH2 -0.12 0.06 -0.16 -0.04 7.19 6.93 2vioA1 LYS 187 H -0.02 -0.11 -0.17 -0.55 8.42 7.56 2vioA1 LYS 187 HA 0.07 0.32 0.85 -0.75 4.32 4.80 2vioA1 LYS 187 HB2 -0.01 -0.10 -0.03 -0.04 1.87 1.70 2vioA1 LYS 187 HB3 0.01 0.00 0.07 -0.04 1.79 1.84 2vioA1 LYS 187 HG2 0.05 0.09 -0.11 -0.04 1.46 1.46 2vioA1 LYS 187 HG3 0.04 0.11 -0.21 -0.04 1.46 1.36 2vioA1 LYS 187 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.58 2vioA1 LYS 187 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 2vioA1 LYS 187 HE2 0.03 -0.04 0.01 -0.04 2.99 2.94 2vioA1 LYS 187 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 2vioA1 THR 188 H -0.02 -0.02 0.10 -0.55 8.28 7.79 2vioA1 THR 188 HA -0.01 0.48 0.74 -0.75 4.39 4.84 2vioA1 THR 188 HB -0.04 -0.07 -0.06 -0.04 4.32 4.11 2vioA1 THR 188 HG23 -0.06 -0.06 0.00 -0.04 1.22 1.07 2vioA1 ASP 189 H -0.00 0.61 0.17 -0.55 8.40 8.63 2vioA1 ASP 189 HA 0.04 -0.03 0.52 -0.75 4.63 4.40 2vioA1 ASP 189 HB2 0.07 0.01 -0.53 -0.04 2.71 2.22 2vioA1 ASP 189 HB3 0.05 0.10 -0.25 -0.04 2.70 2.56 2vioA1 SER 190 H 0.07 0.06 0.05 -0.55 8.46 8.09 2vioA1 SER 190 HA 0.03 0.17 0.57 -0.75 4.49 4.50 2vioA1 SER 190 HB2 0.01 0.03 -0.06 -0.04 3.95 3.89 2vioA1 SER 190 HB3 0.09 0.00 -0.02 -0.04 3.93 3.96 2vioA1 CYS 191 H 0.03 0.23 0.04 -0.55 8.50 8.25 2vioA1 CYS 191 HA 0.04 0.14 0.34 -0.75 4.58 4.35 2vioA1 CYS 191 HB2 0.04 0.04 -0.47 -0.04 2.97 2.54 2vioA1 CYS 191 HB3 0.06 0.23 -0.18 -0.04 2.97 3.03 2vioA1 GLN 192 H 0.08 0.17 0.01 -0.55 8.47 8.19 2vioA1 GLN 192 HA 0.09 0.00 0.49 -0.75 4.36 4.19 2vioA1 GLN 192 HB2 0.11 0.03 0.10 -0.04 2.15 2.34 2vioA1 GLN 192 HB3 0.16 0.04 0.06 -0.04 2.02 2.24 2vioA1 GLN 192 HG2 0.28 0.05 -0.26 -0.04 2.40 2.43 2vioA1 GLN 192 HG3 0.15 -0.05 0.04 -0.04 2.39 2.48 2vioA1 GLN 192 HE21 0.08 0.01 0.00 -0.04 6.97 7.03 2vioA1 GLN 192 HE22 0.09 -0.02 0.01 -0.04 7.69 7.73 2vioA1 GLY 193 H 0.10 0.12 0.18 -0.55 8.43 8.28 2vioA1 GLY 193 HA2 -0.01 0.18 0.34 -0.51 4.01 4.02 2vioA1 GLY 193 HA3 -0.38 0.20 0.78 -0.51 4.01 4.10 2vioA1 ASP 194 H 0.03 0.59 -0.14 -0.55 8.40 8.33 2vioA1 ASP 194 HA 0.08 0.09 0.74 -0.75 4.63 4.78 2vioA1 ASP 194 HB2 0.03 0.04 0.06 -0.04 2.71 2.81 2vioA1 ASP 194 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 2vioA1 SER 195 H 0.05 -0.03 -0.18 -0.55 8.46 7.75 2vioA1 SER 195 HA 0.01 0.04 0.22 -0.75 4.49 4.00 2vioA1 SER 195 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 2vioA1 SER 195 HB3 -0.18 0.03 -0.00 -0.04 3.93 3.73 2vioA1 GLY 196 H -0.04 0.56 0.23 -0.55 8.43 8.63 2vioA1 GLY 196 HA2 -0.06 -0.15 0.36 -0.51 4.01 3.65 2vioA1 GLY 196 HA3 -0.08 0.28 0.57 -0.51 4.01 4.27 2vioA1 GLY 197 H 0.10 0.35 -0.50 -0.55 8.43 7.83 2vioA1 GLY 197 HA2 0.19 0.08 0.36 -0.51 4.01 4.13 2vioA1 GLY 197 HA3 0.29 0.16 0.40 -0.51 4.01 4.35 2vioA1 PRO 198 HA 0.13 0.21 0.57 -0.51 4.44 4.85 2vioA1 PRO 198 HB2 0.19 -0.02 -0.15 -0.04 2.28 2.26 2vioA1 PRO 198 HB3 0.23 0.05 0.02 -0.04 2.02 2.27 2vioA1 PRO 198 HG2 0.38 -0.07 0.11 -0.04 2.03 2.41 2vioA1 PRO 198 HG3 0.68 0.04 0.04 -0.04 2.03 2.75 2vioA1 PRO 198 HD2 0.49 0.18 0.30 -0.04 3.68 4.61 2vioA1 PRO 198 HD3 0.40 0.26 0.19 -0.04 3.65 4.45 2vioA1 LEU 199 H 0.07 0.67 0.16 -0.55 8.37 8.72 2vioA1 LEU 199 HA -0.02 0.34 0.76 -0.75 4.35 4.68 2vioA1 LEU 199 HB2 -0.33 -0.00 -0.13 -0.04 1.64 1.14 2vioA1 LEU 199 HB3 -0.12 -0.15 0.07 -0.04 1.64 1.39 2vioA1 LEU 199 HG -0.19 -0.03 -0.35 -0.04 1.64 1.02 2vioA1 LEU 199 HD13 -0.35 0.04 -0.29 -0.04 0.93 0.29 2vioA1 LEU 199 HD23 -0.59 -0.01 -0.27 -0.04 0.89 -0.02 2vioA1 VAL 200 H 0.00 0.67 0.20 -0.55 8.24 8.56 2vioA1 VAL 200 HA -0.11 0.31 1.12 -0.75 4.13 4.69 2vioA1 VAL 200 HB 0.07 -0.00 0.09 -0.04 2.12 2.24 2vioA1 VAL 200 HG13 -0.19 -0.02 -0.17 -0.04 0.97 0.55 2vioA1 VAL 200 HG23 -0.28 0.00 -0.21 -0.04 0.95 0.42 2vioA1 CYS 201 H -0.09 0.52 0.37 -0.55 8.50 8.76 2vioA1 CYS 201 HA -0.05 0.16 0.98 -0.75 4.58 4.92 2vioA1 CYS 201 HB2 -0.05 -0.00 0.00 -0.04 2.97 2.88 2vioA1 CYS 201 HB3 -0.04 0.08 -0.01 -0.04 2.97 2.95 2vioA1 SER 202 H -0.03 0.21 0.12 -0.55 8.46 8.20 2vioA1 SER 202 HA -0.04 0.16 0.52 -0.75 4.49 4.37 2vioA1 SER 202 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 2vioA1 SER 202 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.96 2vioA1 LEU 203 H -0.04 0.87 0.16 -0.55 8.37 8.82 2vioA1 LEU 203 HA -0.02 0.08 0.87 -0.75 4.35 4.52 2vioA1 LEU 203 HB2 -0.03 -0.01 -0.17 -0.04 1.64 1.39 2vioA1 LEU 203 HB3 -0.03 0.10 0.12 -0.04 1.64 1.78 2vioA1 LEU 203 HG -0.01 -0.06 -0.10 -0.04 1.64 1.43 2vioA1 LEU 203 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 2vioA1 LEU 203 HD23 -0.01 -0.00 -0.29 -0.04 0.89 0.55 2vioA1 GLN 204 H -0.02 0.16 0.08 -0.55 8.47 8.15 2vioA1 GLN 204 HA -0.01 0.02 0.32 -0.75 4.36 3.93 2vioA1 GLN 204 HB2 -0.01 0.23 0.05 -0.04 2.15 2.38 2vioA1 GLN 204 HB3 -0.01 0.01 0.20 -0.04 2.02 2.17 2vioA1 GLN 204 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 2vioA1 GLN 204 HG3 -0.01 -0.08 -0.13 -0.04 2.39 2.12 2vioA1 GLN 204 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.88 2vioA1 GLN 204 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.55 2vioA1 GLY 205 H -0.02 0.06 -0.25 -0.55 8.43 7.67 2vioA1 GLY 205 HA2 -0.01 -0.01 0.19 -0.51 4.01 3.67 2vioA1 GLY 205 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 2vioA1 ARG 206 H -0.02 0.18 -0.70 -0.55 8.46 7.36 2vioA1 ARG 206 HA -0.02 0.14 0.80 -0.75 4.34 4.51 2vioA1 ARG 206 HB2 -0.02 0.02 -0.15 -0.04 1.90 1.72 2vioA1 ARG 206 HB3 -0.03 0.20 0.00 -0.04 1.80 1.93 2vioA1 ARG 206 HG2 -0.05 0.05 -0.33 -0.04 1.67 1.30 2vioA1 ARG 206 HG3 -0.03 -0.06 -0.01 -0.04 1.67 1.52 2vioA1 ARG 206 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2vioA1 ARG 206 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.13 2vioA1 MET 207 H -0.05 0.15 0.15 -0.55 8.47 8.17 2vioA1 MET 207 HA -0.10 0.05 0.38 -0.75 4.52 4.10 2vioA1 MET 207 HB2 -0.16 0.01 0.17 -0.04 2.15 2.12 2vioA1 MET 207 HB3 -0.33 0.02 -0.03 -0.04 2.03 1.65 2vioA1 MET 207 HG2 -0.01 -0.03 0.02 -0.04 2.63 2.57 2vioA1 MET 207 HG3 0.06 0.05 0.01 -0.04 2.56 2.63 2vioA1 MET 207 HE3 0.18 0.01 -0.06 -0.04 2.10 2.20 2vioA1 THR 208 H -0.15 0.36 0.33 -0.55 8.28 8.26 2vioA1 THR 208 HA -0.15 0.30 0.87 -0.75 4.39 4.66 2vioA1 THR 208 HB -0.07 -0.05 0.12 -0.04 4.32 4.28 2vioA1 THR 208 HG23 -0.05 0.01 -0.35 -0.04 1.22 0.79 2vioA1 LEU 209 H -0.14 0.84 0.22 -0.55 8.37 8.74 2vioA1 LEU 209 HA -0.14 0.08 0.79 -0.75 4.35 4.33 2vioA1 LEU 209 HB2 -0.15 0.01 0.02 -0.04 1.64 1.48 2vioA1 LEU 209 HB3 -0.06 -0.01 0.19 -0.04 1.64 1.72 2vioA1 LEU 209 HG -0.01 -0.02 -0.18 -0.04 1.64 1.39 2vioA1 LEU 209 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 2vioA1 LEU 209 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2vioA1 THR 210 H -0.07 0.40 0.34 -0.55 8.28 8.40 2vioA1 THR 210 HA -0.01 0.04 0.58 -0.75 4.39 4.25 2vioA1 THR 210 HB -0.07 0.05 0.04 -0.04 4.32 4.31 2vioA1 THR 210 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 2vioA1 GLY 211 H -0.03 0.47 0.22 -0.55 8.43 8.54 2vioA1 GLY 211 HA2 0.06 0.38 0.89 -0.51 4.01 4.84 2vioA1 GLY 211 HA3 0.03 -0.05 0.20 -0.51 4.01 3.68 2vioA1 ILE 212 H 0.14 0.28 0.20 -0.55 8.25 8.32 2vioA1 ILE 212 HA 0.12 0.34 0.79 -0.75 4.18 4.68 2vioA1 ILE 212 HB -0.00 -0.11 0.12 -0.04 1.89 1.86 2vioA1 ILE 212 HG12 0.04 0.15 -0.13 -0.04 1.49 1.50 2vioA1 ILE 212 HG13 0.04 -0.06 -0.49 -0.04 1.21 0.65 2vioA1 ILE 212 HG23 -0.00 0.09 -0.23 -0.04 0.93 0.74 2vioA1 ILE 212 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.76 2vioA1 VAL 213 H 0.15 0.67 0.02 -0.55 8.24 8.53 2vioA1 VAL 213 HA -0.36 0.02 0.41 -0.75 4.13 3.44 2vioA1 VAL 213 HB 0.04 -0.05 0.04 -0.04 2.12 2.11 2vioA1 VAL 213 HG13 -0.10 -0.02 -0.38 -0.04 0.97 0.42 2vioA1 VAL 213 HG23 0.20 0.05 -0.17 -0.04 0.95 1.00 2vioA1 SER 214 H -0.38 0.41 0.36 -0.55 8.46 8.30 2vioA1 SER 214 HA 0.08 0.14 1.12 -0.75 4.49 5.07 2vioA1 SER 214 HB2 0.03 -0.00 -0.03 -0.04 3.95 3.90 2vioA1 SER 214 HB3 -0.06 0.05 0.03 -0.04 3.93 3.91 2vioA1 TRP 215 H -0.32 0.53 0.37 -0.55 7.97 8.00 2vioA1 TRP 215 HA -0.17 0.14 0.64 -0.75 4.62 4.47 2vioA1 TRP 215 HB2 -0.08 0.12 0.17 -0.04 3.23 3.40 2vioA1 TRP 215 HB3 -0.15 0.08 -0.21 -0.04 3.23 2.92 2vioA1 TRP 215 HD1 -0.07 -0.00 -0.10 -0.04 7.22 7.01 2vioA1 TRP 215 HE1 -0.15 0.08 -0.02 -0.04 10.20 10.06 2vioA1 TRP 215 HE3 -0.25 0.04 -0.23 -0.04 7.59 7.11 2vioA1 TRP 215 HZ2 -0.20 0.05 -0.19 -0.04 7.44 7.06 2vioA1 TRP 215 HZ3 -0.95 0.04 -0.19 -0.04 7.13 5.98 2vioA1 TRP 215 HH2 -0.55 0.01 -0.23 -0.04 7.19 6.39 2vioA1 GLY 216 H 0.33 0.37 0.21 -0.55 8.43 8.80 2vioA1 GLY 216 HA2 -0.15 0.05 0.23 -0.51 4.01 3.64 2vioA1 GLY 216 HA3 -0.02 0.14 0.52 -0.51 4.01 4.14 2vioA1 ARG 217 H 0.34 0.24 0.04 -0.55 8.46 8.52 2vioA1 ARG 217 HA 0.16 0.07 0.79 -0.75 4.34 4.61 2vioA1 ARG 217 HB2 0.34 -0.02 0.05 -0.04 1.90 2.22 2vioA1 ARG 217 HB3 0.28 0.04 0.16 -0.04 1.80 2.24 2vioA1 ARG 217 HG2 0.08 0.05 -0.03 -0.04 1.67 1.73 2vioA1 ARG 217 HG3 0.07 -0.02 -0.25 -0.04 1.67 1.42 2vioA1 ARG 217 HD2 0.12 -0.01 0.00 -0.04 3.22 3.29 2vioA1 ARG 217 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.19 2vioA1 GLY 219 H 0.09 0.12 0.10 -0.55 8.43 8.19 2vioA1 GLY 219 HA2 0.06 0.01 0.29 -0.51 4.01 3.86 2vioA1 GLY 219 HA3 0.05 0.04 0.36 -0.51 4.01 3.94 2vioA1 CYS 220 H 0.05 0.18 0.04 -0.55 8.50 8.22 2vioA1 CYS 220 HA 0.07 0.21 0.83 -0.75 4.58 4.93 2vioA1 CYS 220 HB2 0.05 -0.10 0.00 -0.04 2.97 2.88 2vioA1 CYS 220 HB3 0.05 0.12 -0.18 -0.04 2.97 2.91 2vioA1 ALA 221 H 0.11 0.19 0.01 -0.55 8.40 8.16 2vioA1 ALA 221 HA 0.19 -0.04 0.13 -0.75 4.34 3.87 2vioA1 ALA 221 HB3 0.08 0.10 -0.13 -0.04 1.41 1.41 2vioA1 LEU 222 H 0.09 0.17 -0.18 -0.55 8.37 7.91 2vioA1 LEU 222 HA -0.03 0.16 0.87 -0.75 4.35 4.60 2vioA1 LEU 222 HB2 -0.05 0.13 0.01 -0.04 1.64 1.70 2vioA1 LEU 222 HB3 -0.12 0.06 -0.09 -0.04 1.64 1.45 2vioA1 LEU 222 HG 0.02 -0.19 -0.20 -0.04 1.64 1.24 2vioA1 LEU 222 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.80 2vioA1 LEU 222 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 2vioA1 LYS 223 H -0.26 0.14 0.09 -0.55 8.42 7.84 2vioA1 LYS 223 HA -2.01 -0.03 0.25 -0.75 4.32 1.78 2vioA1 LYS 223 HB2 -0.38 0.04 0.12 -0.04 1.87 1.61 2vioA1 LYS 223 HB3 -0.43 0.01 0.08 -0.04 1.79 1.40 2vioA1 LYS 223 HG2 -0.60 0.01 -0.11 -0.04 1.46 0.73 2vioA1 LYS 223 HG3 -1.29 -0.03 0.03 -0.04 1.46 0.13 2vioA1 LYS 223 HD2 -0.13 0.03 0.00 -0.04 1.69 1.55 2vioA1 LYS 223 HD3 -0.18 -0.01 -0.01 -0.04 1.68 1.44 2vioA1 LYS 223 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.82 2vioA1 LYS 223 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 2vioA1 ASP 223 H -3.47 0.08 0.12 -0.55 8.40 4.58 2vioA1 ASP 223 HA -1.42 -0.07 0.31 -0.75 4.63 2.69 2vioA1 ASP 223 HB2 -0.54 0.31 -0.07 -0.04 2.71 2.37 2vioA1 ASP 223 HB3 -0.66 0.08 0.16 -0.04 2.70 2.24 2vioA1 LYS 224 H -0.81 0.41 -0.42 -0.55 8.42 7.04 2vioA1 LYS 224 HA -0.59 0.19 0.92 -0.75 4.32 4.09 2vioA1 LYS 224 HB2 -0.10 -0.00 0.10 -0.04 1.87 1.83 2vioA1 LYS 224 HB3 0.04 -0.11 0.11 -0.04 1.79 1.80 2vioA1 LYS 224 HG2 -0.33 0.12 -0.37 -0.04 1.46 0.84 2vioA1 LYS 224 HG3 -0.10 -0.09 -0.08 -0.04 1.46 1.15 2vioA1 LYS 224 HD2 -0.05 -0.15 0.00 -0.04 1.69 1.44 2vioA1 LYS 224 HD3 -0.58 0.20 0.09 -0.04 1.68 1.35 2vioA1 LYS 224 HE2 -0.24 0.18 0.03 -0.04 2.99 2.92 2vioA1 LYS 224 HE3 -0.11 -0.16 -0.03 -0.04 2.99 2.66 2vioA1 PRO 225 HA 0.32 -0.02 0.42 -0.51 4.44 4.65 2vioA1 PRO 225 HB2 0.17 0.05 -0.10 -0.04 2.28 2.36 2vioA1 PRO 225 HB3 0.15 -0.05 -0.15 -0.04 2.02 1.93 2vioA1 PRO 225 HG2 0.31 -0.00 -0.07 -0.04 2.03 2.23 2vioA1 PRO 225 HG3 0.47 -0.03 -0.13 -0.04 2.03 2.30 2vioA1 PRO 225 HD2 -0.27 0.11 0.05 -0.04 3.68 3.53 2vioA1 PRO 225 HD3 -0.39 0.21 -0.43 -0.04 3.65 2.99 2vioA1 GLY 226 H 0.12 0.24 0.37 -0.55 8.43 8.60 2vioA1 GLY 226 HA2 -0.11 0.13 0.74 -0.51 4.01 4.26 2vioA1 GLY 226 HA3 0.02 -0.07 0.42 -0.51 4.01 3.87 2vioA1 VAL 227 H -0.57 0.83 0.46 -0.55 8.24 8.41 2vioA1 VAL 227 HA -0.29 0.28 1.06 -0.75 4.13 4.43 2vioA1 VAL 227 HB -2.22 -0.10 0.01 -0.04 2.12 -0.23 2vioA1 VAL 227 HG13 -0.56 -0.01 -0.10 -0.04 0.97 0.26 2vioA1 VAL 227 HG23 -1.34 0.03 -0.22 -0.04 0.95 -0.62 2vioA1 TYR 228 H -0.05 0.53 0.32 -0.55 8.29 8.54 2vioA1 TYR 228 HA -0.07 0.25 0.96 -0.75 4.56 4.94 2vioA1 TYR 228 HB2 -0.05 0.03 -0.04 -0.04 3.06 2.95 2vioA1 TYR 228 HB3 -0.03 -0.07 -0.13 -0.04 2.98 2.71 2vioA1 TYR 228 HD2 -0.06 0.11 -0.46 -0.04 7.15 6.70 2vioA1 TYR 228 HE2 -0.04 0.06 -0.23 -0.04 6.85 6.61 2vioA1 THR 229 H 0.04 0.54 0.29 -0.55 8.28 8.59 2vioA1 THR 229 HA 0.07 0.08 0.69 -0.75 4.39 4.48 2vioA1 THR 229 HB -0.05 -0.05 0.15 -0.04 4.32 4.33 2vioA1 THR 229 HG23 -0.40 -0.01 -0.25 -0.04 1.22 0.51 2vioA1 ARG 230 H 0.18 0.58 0.24 -0.55 8.46 8.91 2vioA1 ARG 230 HA 0.09 0.18 0.49 -0.75 4.34 4.34 2vioA1 ARG 230 HB2 0.04 -0.01 -0.44 -0.04 1.90 1.44 2vioA1 ARG 230 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.69 2vioA1 ARG 230 HG2 0.03 -0.17 -0.15 -0.04 1.67 1.34 2vioA1 ARG 230 HG3 0.04 0.03 -0.12 -0.04 1.67 1.57 2vioA1 ARG 230 HD2 -0.11 0.17 -0.13 -0.04 3.22 3.11 2vioA1 ARG 230 HD3 -1.11 0.02 0.04 -0.04 3.22 2.13 2vioA1 VAL 231 H 0.09 0.59 0.21 -0.55 8.24 8.58 2vioA1 VAL 231 HA 0.18 -0.01 0.10 -0.75 4.13 3.65 2vioA1 VAL 231 HB 0.05 0.18 0.04 -0.04 2.12 2.35 2vioA1 VAL 231 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 2vioA1 VAL 231 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 2vioA1 SER 232 H 0.13 0.19 -0.24 -0.55 8.46 7.99 2vioA1 SER 232 HA 0.02 0.13 0.37 -0.75 4.49 4.25 2vioA1 SER 232 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 2vioA1 SER 232 HB3 0.06 0.13 -0.02 -0.04 3.93 4.06 2vioA1 HIS 233 H 0.30 0.62 -0.42 -0.55 8.41 8.36 2vioA1 HIS 233 HA -0.33 0.12 0.95 -0.75 4.63 4.62 2vioA1 HIS 233 HB2 -0.02 0.20 0.10 -0.04 3.26 3.51 2vioA1 HIS 233 HB3 -0.24 -0.07 0.18 -0.04 3.20 3.03 2vioA1 HIS 233 HD2 0.07 -0.19 -0.42 -0.04 6.97 6.38 2vioA1 HIS 233 HE1 0.07 -0.05 0.02 -0.04 7.75 7.74 2vioA1 PHE 234 H 0.21 0.54 -0.13 -0.55 8.34 8.41 2vioA1 PHE 234 HA 0.13 0.16 0.82 -0.75 4.62 4.98 2vioA1 PHE 234 HB2 0.08 0.15 0.03 -0.04 3.15 3.37 2vioA1 PHE 234 HB3 0.16 -0.09 0.12 -0.04 3.06 3.21 2vioA1 PHE 234 HD2 -0.06 0.07 -0.13 -0.04 7.28 7.12 2vioA1 PHE 234 HE2 -0.24 0.04 -0.00 -0.04 7.38 7.13 2vioA1 PHE 234 HZ -0.10 -0.14 0.02 -0.04 7.32 7.06 2vioA1 LEU 235 H 0.02 0.14 -0.12 -0.55 8.37 7.86 2vioA1 LEU 235 HA 0.10 0.08 0.24 -0.75 4.35 4.02 2vioA1 LEU 235 HB2 -0.06 0.00 0.09 -0.04 1.64 1.63 2vioA1 LEU 235 HB3 -0.01 0.02 0.05 -0.04 1.64 1.65 2vioA1 LEU 235 HG -0.03 -0.05 0.04 -0.04 1.64 1.56 2vioA1 LEU 235 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 2vioA1 LEU 235 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 2vioA1 PRO 236 HA 0.02 0.08 0.31 -0.51 4.44 4.35 2vioA1 PRO 236 HB2 0.11 0.02 -0.02 -0.04 2.28 2.34 2vioA1 PRO 236 HB3 0.04 0.06 0.02 -0.04 2.02 2.09 2vioA1 PRO 236 HG2 0.02 0.07 -0.01 -0.04 2.03 2.07 2vioA1 PRO 236 HG3 0.00 0.05 -0.00 -0.04 2.03 2.04 2vioA1 PRO 236 HD2 0.03 0.09 -0.26 -0.04 3.68 3.51 2vioA1 PRO 236 HD3 -0.04 0.07 0.03 -0.04 3.65 3.67 2vioA1 TRP 237 H 0.36 0.13 -0.21 -0.55 7.97 7.70 2vioA1 TRP 237 HA 0.15 0.04 0.47 -0.75 4.62 4.53 2vioA1 TRP 237 HB2 0.24 -0.05 0.10 -0.04 3.23 3.47 2vioA1 TRP 237 HB3 0.28 0.16 0.12 -0.04 3.23 3.75 2vioA1 TRP 237 HD1 -0.02 -0.02 0.02 -0.04 7.22 7.16 2vioA1 TRP 237 HE1 -0.56 -0.06 0.02 -0.04 10.20 9.55 2vioA1 TRP 237 HE3 0.09 0.06 -0.24 -0.04 7.59 7.46 2vioA1 TRP 237 HZ2 -0.30 0.05 -0.41 -0.04 7.44 6.74 2vioA1 TRP 237 HZ3 -0.06 0.03 -0.26 -0.04 7.13 6.80 2vioA1 TRP 237 HH2 -0.11 -0.02 -0.33 -0.04 7.19 6.69 2vioA1 ILE 238 H 0.39 0.57 -0.16 -0.55 8.25 8.50 2vioA1 ILE 238 HA -0.13 0.01 0.24 -0.75 4.18 3.55 2vioA1 ILE 238 HB 0.10 0.05 0.10 -0.04 1.89 2.10 2vioA1 ILE 238 HG12 0.33 -0.02 -0.07 -0.04 1.49 1.69 2vioA1 ILE 238 HG13 0.53 0.06 -0.05 -0.04 1.21 1.71 2vioA1 ILE 238 HG23 -0.08 -0.00 -0.20 -0.04 0.93 0.61 2vioA1 ILE 238 HD13 0.15 -0.02 -0.11 -0.04 0.88 0.86 2vioA1 ARG 239 H -0.02 0.76 0.01 -0.55 8.46 8.66 2vioA1 ARG 239 HA -0.15 0.02 0.35 -0.75 4.34 3.80 2vioA1 ARG 239 HB2 -0.05 0.03 0.13 -0.04 1.90 1.97 2vioA1 ARG 239 HB3 -0.08 -0.04 -0.03 -0.04 1.80 1.62 2vioA1 ARG 239 HG2 -0.06 -0.01 0.02 -0.04 1.67 1.57 2vioA1 ARG 239 HG3 -0.03 0.09 0.03 -0.04 1.67 1.72 2vioA1 ARG 239 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.03 2vioA1 ARG 239 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.11 2vioA1 SER 240 H -0.15 0.59 -0.22 -0.55 8.46 8.13 2vioA1 SER 240 HA -0.20 0.01 0.41 -0.75 4.49 3.95 2vioA1 SER 240 HB2 -0.26 -0.07 0.07 -0.04 3.95 3.65 2vioA1 SER 240 HB3 -0.16 0.04 0.11 -0.04 3.93 3.88 2vioA1 HIS 241 H -0.38 0.46 -0.16 -0.55 8.41 7.78 2vioA1 HIS 241 HA -0.34 0.16 0.69 -0.75 4.63 4.39 2vioA1 HIS 241 HB2 -0.96 0.05 0.04 -0.04 3.26 2.35 2vioA1 HIS 241 HB3 -0.55 -0.03 0.05 -0.04 3.20 2.63 2vioA1 HIS 241 HD2 -0.25 0.03 -0.00 -0.04 6.97 6.70 2vioA1 HIS 241 HE1 -0.55 -0.11 0.01 -0.04 7.75 7.06 2vioA1 THR 242 H -0.45 0.32 -0.26 -0.55 8.28 7.34 2vioA1 THR 242 HA -1.04 0.19 0.74 -0.75 4.39 3.52 2vioA1 THR 242 HB -1.15 -0.08 0.05 -0.04 4.32 3.10 2vioA1 THR 242 HG23 -1.26 0.01 -0.11 -0.04 1.22 -0.18 2vioA1 LYS 243 H -0.23 0.15 -0.36 -0.55 8.42 7.42 2vioA1 LYS 243 HA -0.06 0.02 0.73 -0.75 4.32 4.26 2vioA1 LYS 243 HB2 -0.14 0.11 0.20 -0.04 1.87 2.00 2vioA1 LYS 243 HB3 -0.07 -0.06 0.01 -0.04 1.79 1.63 2vioA1 LYS 243 HG2 -0.06 -0.08 0.04 -0.04 1.46 1.32 2vioA1 LYS 243 HG3 -0.10 0.06 0.04 -0.04 1.46 1.42 2vioA1 LYS 243 HD2 -0.10 0.02 -0.14 -0.04 1.69 1.43 2vioA1 LYS 243 HD3 -0.08 -0.03 0.00 -0.04 1.68 1.53 2vioA1 LYS 243 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.85 2vioA1 LYS 243 HE3 -0.05 -0.00 -0.02 -0.04 2.99 2.87 2vioA1 GLU 244 H -0.10 0.19 -0.13 -0.55 8.60 8.02 2vioA1 GLU 244 HA 0.04 0.06 0.56 -0.75 4.29 4.20 2vioA1 GLU 244 HB2 -0.02 -0.13 -0.31 -0.04 2.09 1.58 2vioA1 GLU 244 HB3 -0.05 -0.01 -0.00 -0.04 1.99 1.89 2vioA1 GLU 244 HG2 -0.01 0.09 0.01 -0.04 2.34 2.39 2vioA1 GLU 244 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28