============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 11 0.840 8.776 41.279 31.507 -99.200 -91.000 HIS 14 0.900 9.507 34.468 20.644 -99.200 -91.000 PHE 16 1.000 14.561 37.223 20.355 -99.200 -91.000 PHE 38 1.000 11.975 42.463 1.676 -99.200 -91.000 PHE 43 1.000 20.829 45.975 3.580 -99.200 -91.000 TRP 50 1.040 28.963 49.307 6.640 -99.200 -91.000 TRP6 50 1.020 27.149 50.268 7.799 -99.200 -91.000 TYR 56 0.840 30.855 50.082 15.441 -99.200 -91.000 TYR 64 0.840 9.073 38.815 9.491 -99.200 -91.000 TYR 85 0.840 5.346 44.557 0.297 -99.200 -91.000 TRP 88 1.040 5.466 46.022 7.720 -99.200 -91.000 TRP6 88 1.020 5.482 47.546 5.921 -99.200 -91.000 PHE 91 1.000 7.366 42.732 13.653 -99.200 -91.000 TYR 106 0.840 22.944 37.307 23.111 -99.200 -91.000 HIS 109 0.900 24.648 39.408 29.173 -99.200 -91.000 TYR 112 0.840 29.903 39.355 20.775 -99.200 -91.000 TYR 122 0.840 19.720 49.025 7.312 -99.200 -91.000 PHE 130 1.000 10.480 58.172 17.122 -99.200 -91.000 TYR 137 0.840 13.662 49.146 25.806 -99.200 -91.000 TYR 144 0.840 20.953 53.422 7.126 -99.200 -91.000 TYR 145 0.840 16.339 52.817 3.599 -99.200 -91.000 HIS 161 0.900 20.300 57.456 26.761 -99.200 -91.000 PHE 165 1.000 15.156 57.780 13.603 -99.200 -91.000 HIS 166 0.900 21.391 58.094 7.925 -99.200 -91.000 HIS 172 0.900 7.114 59.420 -3.837 -99.200 -91.000 PHE 173 1.000 7.053 52.037 2.037 -99.200 -91.000 PHE 186 1.000 11.973 62.267 14.212 -99.200 -91.000 HIS 195 0.900 21.712 64.163 8.424 -99.200 -91.000 TRP 196 1.040 14.301 65.205 5.670 -99.200 -91.000 TRP6 196 1.020 12.466 63.680 5.713 -99.200 -91.000 TYR 197 0.840 20.791 60.905 3.322 -99.200 -91.000 HIS 202 0.900 11.601 51.989 1.840 -99.200 -91.000 PHE 204 1.000 19.283 56.440 1.403 -99.200 -91.000 TYR 212 0.840 23.847 51.416 -4.055 -99.200 -91.000 PHE 227 1.000 23.776 58.626 16.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zi8A1 MET 1 HA 0.02 -0.09 0.21 -0.75 4.52 3.91 1zi8A1 MET 1 HB2 0.01 0.03 0.02 -0.04 2.15 2.17 1zi8A1 MET 1 HB3 0.01 -0.05 0.04 -0.04 2.03 1.99 1zi8A1 MET 1 HG2 -0.00 0.00 -0.25 -0.04 2.63 2.34 1zi8A1 MET 1 HG3 -0.00 -0.02 -0.07 -0.04 2.56 2.42 1zi8A1 MET 1 HE3 -0.01 -0.04 -0.15 -0.04 2.10 1.86 1zi8A1 LEU 2 H 0.02 0.14 0.12 -0.55 8.37 8.10 1zi8A1 LEU 2 HA 0.02 0.14 0.67 -0.75 4.35 4.42 1zi8A1 LEU 2 HB2 0.02 -0.02 -0.07 -0.04 1.64 1.53 1zi8A1 LEU 2 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 1zi8A1 LEU 2 HG 0.04 0.04 -0.35 -0.04 1.64 1.33 1zi8A1 LEU 2 HD13 0.06 -0.05 -0.03 -0.04 0.93 0.86 1zi8A1 LEU 2 HD23 0.05 0.01 -0.18 -0.04 0.89 0.73 1zi8A1 THR 3 H 0.02 0.65 0.39 -0.55 8.28 8.79 1zi8A1 THR 3 HA 0.01 0.08 0.81 -0.75 4.39 4.54 1zi8A1 THR 3 HB 0.02 0.07 0.27 -0.04 4.32 4.65 1zi8A1 THR 3 HG23 0.03 0.06 -0.01 -0.04 1.22 1.25 1zi8A1 GLU 4 H 0.01 0.14 0.19 -0.55 8.60 8.39 1zi8A1 GLU 4 HA 0.01 0.00 0.38 -0.75 4.29 3.93 1zi8A1 GLU 4 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 1zi8A1 GLU 4 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1zi8A1 GLU 4 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1zi8A1 GLU 4 HG3 0.01 0.03 0.13 -0.04 2.34 2.47 1zi8A1 GLY 5 H 0.00 0.11 0.17 -0.55 8.43 8.17 1zi8A1 GLY 5 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1zi8A1 GLY 5 HA3 0.01 0.13 0.38 -0.51 4.01 4.02 1zi8A1 ILE 6 H 0.01 0.38 -0.30 -0.55 8.25 7.78 1zi8A1 ILE 6 HA 0.03 0.13 0.68 -0.75 4.18 4.26 1zi8A1 ILE 6 HB -0.01 0.02 0.22 -0.04 1.89 2.08 1zi8A1 ILE 6 HG12 0.04 0.10 -0.14 -0.04 1.49 1.44 1zi8A1 ILE 6 HG13 0.06 -0.08 -0.02 -0.04 1.21 1.13 1zi8A1 ILE 6 HG23 -0.09 -0.01 -0.21 -0.04 0.93 0.59 1zi8A1 ILE 6 HD13 0.13 0.01 -0.08 -0.04 0.88 0.91 1zi8A1 SER 7 H -0.06 0.30 0.18 -0.55 8.46 8.33 1zi8A1 SER 7 HA -0.22 0.20 0.64 -0.75 4.49 4.36 1zi8A1 SER 7 HB2 -0.07 -0.01 -0.23 -0.04 3.95 3.59 1zi8A1 SER 7 HB3 -0.07 0.02 0.02 -0.04 3.93 3.86 1zi8A1 ILE 8 H -0.59 0.56 0.32 -0.55 8.25 7.99 1zi8A1 ILE 8 HA -0.35 0.20 0.85 -0.75 4.18 4.13 1zi8A1 ILE 8 HB -1.46 -0.03 -0.02 -0.04 1.89 0.34 1zi8A1 ILE 8 HG12 -1.35 0.10 -0.16 -0.04 1.49 0.04 1zi8A1 ILE 8 HG13 -0.70 -0.11 -0.53 -0.04 1.21 -0.17 1zi8A1 ILE 8 HG23 -0.29 0.01 -0.26 -0.04 0.93 0.34 1zi8A1 ILE 8 HD13 -0.36 -0.01 -0.17 -0.04 0.88 0.29 1zi8A1 GLN 9 H -0.16 0.24 0.11 -0.55 8.47 8.11 1zi8A1 GLN 9 HA -0.16 0.25 0.99 -0.75 4.36 4.69 1zi8A1 GLN 9 HB2 -0.09 -0.05 -0.11 -0.04 2.15 1.86 1zi8A1 GLN 9 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.96 1zi8A1 GLN 9 HG2 -0.00 0.20 -0.24 -0.04 2.40 2.32 1zi8A1 GLN 9 HG3 -0.03 0.10 -0.28 -0.04 2.39 2.14 1zi8A1 GLN 9 HE21 -0.03 -0.07 -0.01 -0.04 6.97 6.82 1zi8A1 GLN 9 HE22 -0.02 0.36 0.03 -0.04 7.69 8.02 1zi8A1 SER 10 H 0.15 0.75 0.18 -0.55 8.46 8.99 1zi8A1 SER 10 HA 0.20 0.13 0.56 -0.75 4.49 4.63 1zi8A1 SER 10 HB2 0.49 0.10 0.02 -0.04 3.95 4.52 1zi8A1 SER 10 HB3 0.26 -0.16 0.02 -0.04 3.93 4.00 1zi8A1 TYR 11 H 0.24 0.17 0.12 -0.55 8.29 8.27 1zi8A1 TYR 11 HA 0.03 0.16 0.42 -0.75 4.56 4.42 1zi8A1 TYR 11 HB2 0.02 0.06 0.14 -0.04 3.06 3.24 1zi8A1 TYR 11 HB3 0.03 -0.09 0.11 -0.04 2.98 3.00 1zi8A1 TYR 11 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.01 1zi8A1 TYR 11 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 1zi8A1 ASP 12 H 0.18 0.00 -0.26 -0.55 8.40 7.78 1zi8A1 ASP 12 HA -0.01 0.21 0.54 -0.75 4.63 4.62 1zi8A1 ASP 12 HB2 0.08 0.05 0.13 -0.04 2.71 2.93 1zi8A1 ASP 12 HB3 0.15 -0.01 0.05 -0.04 2.70 2.85 1zi8A1 GLY 13 H 0.03 0.51 -0.62 -0.55 8.43 7.82 1zi8A1 GLY 13 HA2 -0.01 0.07 0.23 -0.51 4.01 3.80 1zi8A1 GLY 13 HA3 0.01 0.15 0.61 -0.51 4.01 4.27 1zi8A1 HIS 14 H 0.19 -0.02 -0.37 -0.55 8.41 7.66 1zi8A1 HIS 14 HA 0.06 0.08 0.47 -0.75 4.63 4.48 1zi8A1 HIS 14 HB2 0.07 0.05 0.04 -0.04 3.26 3.37 1zi8A1 HIS 14 HB3 0.11 -0.14 0.04 -0.04 3.20 3.16 1zi8A1 HIS 14 HD2 0.17 -0.09 -0.21 -0.04 6.97 6.79 1zi8A1 HIS 14 HE1 0.10 0.12 -0.33 -0.04 7.75 7.60 1zi8A1 THR 15 H -0.23 0.15 0.23 -0.55 8.28 7.88 1zi8A1 THR 15 HA -0.28 0.38 1.09 -0.75 4.39 4.81 1zi8A1 THR 15 HB -0.20 -0.02 0.03 -0.04 4.32 4.09 1zi8A1 THR 15 HG23 -0.10 0.03 -0.13 -0.04 1.22 0.99 1zi8A1 PHE 16 H -0.62 0.56 0.39 -0.55 8.34 8.12 1zi8A1 PHE 16 HA -0.11 0.09 0.81 -0.75 4.62 4.66 1zi8A1 PHE 16 HB2 0.02 -0.02 0.11 -0.04 3.15 3.21 1zi8A1 PHE 16 HB3 -0.01 0.03 -0.13 -0.04 3.06 2.91 1zi8A1 PHE 16 HD2 -0.12 0.04 -0.31 -0.04 7.28 6.85 1zi8A1 PHE 16 HE2 0.01 -0.03 -0.17 -0.04 7.38 7.14 1zi8A1 PHE 16 HZ 0.00 0.14 -0.11 -0.04 7.32 7.31 1zi8A1 GLY 17 H 0.13 0.03 0.21 -0.55 8.43 8.25 1zi8A1 GLY 17 HA2 -0.07 0.44 0.66 -0.51 4.01 4.53 1zi8A1 GLY 17 HA3 0.02 0.01 0.43 -0.51 4.01 3.96 1zi8A1 ALA 18 H -0.00 0.39 0.25 -0.55 8.40 8.50 1zi8A1 ALA 18 HA 0.06 0.13 0.54 -0.75 4.34 4.32 1zi8A1 ALA 18 HB3 -0.01 0.03 -0.27 -0.04 1.41 1.12 1zi8A1 LEU 19 H 0.02 0.61 0.29 -0.55 8.37 8.75 1zi8A1 LEU 19 HA 0.01 -0.03 0.84 -0.75 4.35 4.42 1zi8A1 LEU 19 HB2 0.01 0.28 0.18 -0.04 1.64 2.07 1zi8A1 LEU 19 HB3 0.00 -0.07 0.20 -0.04 1.64 1.73 1zi8A1 LEU 19 HG -0.01 0.03 -0.28 -0.04 1.64 1.34 1zi8A1 LEU 19 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.74 1zi8A1 LEU 19 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 1zi8A1 VAL 20 H 0.01 0.19 0.18 -0.55 8.24 8.07 1zi8A1 VAL 20 HA 0.01 0.37 1.11 -0.75 4.13 4.87 1zi8A1 VAL 20 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 1zi8A1 VAL 20 HG13 0.03 0.01 -0.19 -0.04 0.97 0.77 1zi8A1 VAL 20 HG23 0.12 -0.01 -0.23 -0.04 0.95 0.78 1zi8A1 GLY 21 H -0.09 0.68 0.34 -0.55 8.43 8.82 1zi8A1 GLY 21 HA2 -0.08 0.12 0.71 -0.51 4.01 4.25 1zi8A1 GLY 21 HA3 -0.08 0.01 0.31 -0.51 4.01 3.74 1zi8A1 SER 22 H -0.13 0.17 0.12 -0.55 8.46 8.08 1zi8A1 SER 22 HA -0.34 0.22 1.03 -0.75 4.49 4.64 1zi8A1 SER 22 HB2 -0.24 0.15 0.03 -0.04 3.95 3.84 1zi8A1 SER 22 HB3 -0.79 -0.07 -0.06 -0.04 3.93 2.97 1zi8A1 PRO 23 HA -0.06 0.02 0.52 -0.51 4.44 4.40 1zi8A1 PRO 23 HB2 -0.07 -0.10 -0.01 -0.04 2.28 2.06 1zi8A1 PRO 23 HB3 -0.08 0.15 -0.01 -0.04 2.02 2.03 1zi8A1 PRO 23 HG2 -0.06 0.23 -0.22 -0.04 2.03 1.94 1zi8A1 PRO 23 HG3 -0.09 0.12 -0.48 -0.04 2.03 1.54 1zi8A1 PRO 23 HD2 -0.10 0.04 0.04 -0.04 3.68 3.61 1zi8A1 PRO 23 HD3 -0.15 0.11 -0.02 -0.04 3.65 3.55 1zi8A1 ALA 24 H -0.04 0.12 0.13 -0.55 8.40 8.06 1zi8A1 ALA 24 HA -0.02 0.07 0.37 -0.75 4.34 4.01 1zi8A1 ALA 24 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.43 1zi8A1 LYS 25 H -0.04 0.05 -0.23 -0.55 8.42 7.64 1zi8A1 LYS 25 HA -0.02 0.15 0.82 -0.75 4.32 4.52 1zi8A1 LYS 25 HB2 -0.04 -0.08 0.01 -0.04 1.87 1.72 1zi8A1 LYS 25 HB3 -0.06 -0.01 0.12 -0.04 1.79 1.81 1zi8A1 LYS 25 HG2 -0.04 0.15 -0.46 -0.04 1.46 1.07 1zi8A1 LYS 25 HG3 -0.03 -0.01 -0.06 -0.04 1.46 1.32 1zi8A1 LYS 25 HD2 -0.04 -0.09 -0.01 -0.04 1.69 1.50 1zi8A1 LYS 25 HD3 -0.07 0.04 -0.01 -0.04 1.68 1.60 1zi8A1 LYS 25 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1zi8A1 LYS 25 HE3 -0.04 0.10 -0.07 -0.04 2.99 2.94 1zi8A1 ALA 26 H -0.01 0.23 0.16 -0.55 8.40 8.24 1zi8A1 ALA 26 HA -0.00 0.24 0.39 -0.75 4.34 4.22 1zi8A1 ALA 26 HB3 0.04 0.01 -0.08 -0.04 1.41 1.35 1zi8A1 PRO 27 HA 0.04 0.17 0.28 -0.51 4.44 4.42 1zi8A1 PRO 27 HB2 -0.00 -0.03 -0.30 -0.04 2.28 1.91 1zi8A1 PRO 27 HB3 -0.00 0.15 -0.16 -0.04 2.02 1.97 1zi8A1 PRO 27 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.97 1zi8A1 PRO 27 HG3 -0.01 0.01 0.06 -0.04 2.03 2.04 1zi8A1 PRO 27 HD2 -0.01 0.08 0.44 -0.04 3.68 4.15 1zi8A1 PRO 27 HD3 -0.01 0.05 0.18 -0.04 3.65 3.83 1zi8A1 ALA 28 H 0.05 0.65 0.35 -0.55 8.40 8.91 1zi8A1 ALA 28 HA -0.04 0.13 0.84 -0.75 4.34 4.51 1zi8A1 ALA 28 HB3 -0.05 0.09 0.12 -0.04 1.41 1.53 1zi8A1 PRO 29 HA 0.05 0.08 0.70 -0.51 4.44 4.76 1zi8A1 PRO 29 HB2 0.18 -0.05 -0.16 -0.04 2.28 2.21 1zi8A1 PRO 29 HB3 0.06 0.21 -0.03 -0.04 2.02 2.22 1zi8A1 PRO 29 HG2 0.00 -0.02 -0.04 -0.04 2.03 1.93 1zi8A1 PRO 29 HG3 -0.02 0.04 -0.36 -0.04 2.03 1.65 1zi8A1 PRO 29 HD2 -0.16 0.24 0.32 -0.04 3.68 4.05 1zi8A1 PRO 29 HD3 -0.06 0.08 0.21 -0.04 3.65 3.84 1zi8A1 VAL 30 H 0.08 0.56 0.38 -0.55 8.24 8.71 1zi8A1 VAL 30 HA 0.10 0.20 0.89 -0.75 4.13 4.57 1zi8A1 VAL 30 HB 0.09 0.05 0.12 -0.04 2.12 2.34 1zi8A1 VAL 30 HG13 0.15 -0.05 -0.31 -0.04 0.97 0.73 1zi8A1 VAL 30 HG23 0.22 0.01 -0.06 -0.04 0.95 1.08 1zi8A1 ILE 31 H 0.03 0.76 0.30 -0.55 8.25 8.79 1zi8A1 ILE 31 HA -0.01 0.19 0.93 -0.75 4.18 4.54 1zi8A1 ILE 31 HB -0.09 -0.04 0.08 -0.04 1.89 1.81 1zi8A1 ILE 31 HG12 -0.14 0.12 -0.17 -0.04 1.49 1.26 1zi8A1 ILE 31 HG13 -0.54 -0.03 -0.15 -0.04 1.21 0.44 1zi8A1 ILE 31 HG23 -0.07 -0.03 -0.35 -0.04 0.93 0.44 1zi8A1 ILE 31 HD13 -0.18 0.01 -0.26 -0.04 0.88 0.41 1zi8A1 VAL 32 H 0.03 0.75 0.34 -0.55 8.24 8.81 1zi8A1 VAL 32 HA 0.06 0.25 0.89 -0.75 4.13 4.58 1zi8A1 VAL 32 HB 0.06 0.00 0.17 -0.04 2.12 2.31 1zi8A1 VAL 32 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.85 1zi8A1 VAL 32 HG23 0.09 0.01 -0.16 -0.04 0.95 0.84 1zi8A1 ILE 33 H 0.04 0.64 0.36 -0.55 8.25 8.74 1zi8A1 ILE 33 HA 0.06 0.31 0.97 -0.75 4.18 4.76 1zi8A1 ILE 33 HB 0.02 -0.08 0.11 -0.04 1.89 1.91 1zi8A1 ILE 33 HG12 0.07 0.01 -0.16 -0.04 1.49 1.36 1zi8A1 ILE 33 HG13 0.02 0.11 -0.30 -0.04 1.21 1.00 1zi8A1 ILE 33 HG23 0.10 -0.03 -0.18 -0.04 0.93 0.77 1zi8A1 ILE 33 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.59 1zi8A1 ALA 34 H 0.05 0.56 0.25 -0.55 8.40 8.71 1zi8A1 ALA 34 HA 0.01 0.09 0.86 -0.75 4.34 4.55 1zi8A1 ALA 34 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1zi8A1 GLN 35 H -0.04 0.21 0.16 -0.55 8.47 8.25 1zi8A1 GLN 35 HA 0.01 0.00 0.37 -0.75 4.36 3.99 1zi8A1 GLN 35 HB2 -0.11 0.02 0.09 -0.04 2.15 2.11 1zi8A1 GLN 35 HB3 -0.07 0.10 0.06 -0.04 2.02 2.07 1zi8A1 GLN 35 HG2 -0.18 -0.01 0.09 -0.04 2.40 2.26 1zi8A1 GLN 35 HG3 -0.34 0.06 -0.25 -0.04 2.39 1.82 1zi8A1 GLN 35 HE21 -1.27 -0.06 -0.04 -0.04 6.97 5.56 1zi8A1 GLN 35 HE22 -0.89 0.24 -0.04 -0.04 7.69 6.96 1zi8A1 ASP 36 H 0.00 0.08 0.20 -0.55 8.40 8.14 1zi8A1 ASP 36 HA -0.22 0.09 0.89 -0.75 4.63 4.63 1zi8A1 ASP 36 HB2 0.07 0.08 0.18 -0.04 2.71 3.00 1zi8A1 ASP 36 HB3 0.10 -0.05 0.19 -0.04 2.70 2.90 1zi8A1 ILE 37 H -0.55 0.12 0.20 -0.55 8.25 7.47 1zi8A1 ILE 37 HA -0.44 0.19 0.43 -0.75 4.18 3.60 1zi8A1 ILE 37 HB -0.41 0.19 0.11 -0.04 1.89 1.74 1zi8A1 ILE 37 HG12 -0.97 -0.12 0.09 -0.04 1.49 0.45 1zi8A1 ILE 37 HG13 -1.95 0.03 -0.24 -0.04 1.21 -0.99 1zi8A1 ILE 37 HG23 -1.21 -0.01 0.08 -0.04 0.93 -0.24 1zi8A1 ILE 37 HD13 -0.75 0.01 -0.12 -0.04 0.88 -0.01 1zi8A1 PHE 38 H -0.13 -0.03 -0.50 -0.55 8.34 7.13 1zi8A1 PHE 38 HA 0.04 0.19 0.57 -0.75 4.62 4.67 1zi8A1 PHE 38 HB2 -0.04 -0.04 0.03 -0.04 3.15 3.07 1zi8A1 PHE 38 HB3 -0.02 0.18 0.13 -0.04 3.06 3.30 1zi8A1 PHE 38 HD2 -0.08 -0.01 -0.12 -0.04 7.28 7.03 1zi8A1 PHE 38 HE2 -0.14 0.01 -0.04 -0.04 7.38 7.17 1zi8A1 PHE 38 HZ -0.15 0.05 -0.02 -0.04 7.32 7.16 1zi8A1 GLY 39 H -0.06 0.22 -0.29 -0.55 8.43 7.75 1zi8A1 GLY 39 HA2 -0.04 -0.04 0.29 -0.51 4.01 3.71 1zi8A1 GLY 39 HA3 0.18 0.40 0.53 -0.51 4.01 4.60 1zi8A1 VAL 40 H 0.07 0.39 0.13 -0.55 8.24 8.28 1zi8A1 VAL 40 HA 0.01 -0.07 0.58 -0.75 4.13 3.90 1zi8A1 VAL 40 HB 0.04 0.11 0.13 -0.04 2.12 2.35 1zi8A1 VAL 40 HG13 0.00 0.00 0.02 -0.04 0.97 0.96 1zi8A1 VAL 40 HG23 0.02 -0.04 -0.12 -0.04 0.95 0.77 1zi8A1 ASN 41 H 0.02 0.02 0.15 -0.55 8.53 8.18 1zi8A1 ASN 41 HA 0.02 0.41 0.76 -0.75 4.76 5.20 1zi8A1 ASN 41 HB2 0.02 -0.04 0.05 -0.04 2.88 2.87 1zi8A1 ASN 41 HB3 0.07 0.13 -0.19 -0.04 2.79 2.76 1zi8A1 ASN 41 HD21 -0.05 -0.15 0.05 -0.04 7.03 6.84 1zi8A1 ASN 41 HD22 0.00 0.68 0.18 -0.04 7.74 8.56 1zi8A1 ALA 42 H -0.01 0.21 0.11 -0.55 8.40 8.16 1zi8A1 ALA 42 HA -0.03 0.18 0.39 -0.75 4.34 4.13 1zi8A1 ALA 42 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1zi8A1 PHE 43 H 0.07 0.09 -0.15 -0.55 8.34 7.79 1zi8A1 PHE 43 HA -0.16 0.12 0.44 -0.75 4.62 4.26 1zi8A1 PHE 43 HB2 -0.20 -0.00 0.06 -0.04 3.15 2.96 1zi8A1 PHE 43 HB3 -0.18 -0.02 0.02 -0.04 3.06 2.84 1zi8A1 PHE 43 HD2 -0.30 -0.02 -0.05 -0.04 7.28 6.86 1zi8A1 PHE 43 HE2 -1.08 0.07 -0.07 -0.04 7.38 6.25 1zi8A1 PHE 43 HZ -0.86 0.07 -0.16 -0.04 7.32 6.33 1zi8A1 MET 44 H -0.05 0.05 -0.26 -0.55 8.47 7.65 1zi8A1 MET 44 HA -0.33 0.06 0.58 -0.75 4.52 4.08 1zi8A1 MET 44 HB2 -0.05 0.14 0.11 -0.04 2.15 2.32 1zi8A1 MET 44 HB3 -0.07 0.09 0.02 -0.04 2.03 2.03 1zi8A1 MET 44 HG2 -0.00 -0.15 0.10 -0.04 2.63 2.53 1zi8A1 MET 44 HG3 -0.01 0.12 0.11 -0.04 2.56 2.73 1zi8A1 MET 44 HE3 -0.12 -0.06 -0.15 -0.04 2.10 1.73 1zi8A1 ARG 45 H -0.09 0.51 -0.15 -0.55 8.46 8.17 1zi8A1 ARG 45 HA -0.06 0.07 0.37 -0.75 4.34 3.96 1zi8A1 ARG 45 HB2 -0.04 0.08 0.03 -0.04 1.90 1.93 1zi8A1 ARG 45 HB3 -0.06 0.08 0.16 -0.04 1.80 1.94 1zi8A1 ARG 45 HG2 -0.04 -0.03 -0.23 -0.04 1.67 1.32 1zi8A1 ARG 45 HG3 -0.03 0.02 -0.02 -0.04 1.67 1.60 1zi8A1 ARG 45 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1zi8A1 ARG 45 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.11 1zi8A1 GLU 46 H -0.17 0.44 -0.16 -0.55 8.60 8.16 1zi8A1 GLU 46 HA -0.08 0.06 0.45 -0.75 4.29 3.96 1zi8A1 GLU 46 HB2 -0.09 -0.00 0.09 -0.04 2.09 2.05 1zi8A1 GLU 46 HB3 -0.26 0.02 0.20 -0.04 1.99 1.91 1zi8A1 GLU 46 HG2 -0.07 -0.11 -0.01 -0.04 2.34 2.11 1zi8A1 GLU 46 HG3 -0.28 0.04 -0.27 -0.04 2.34 1.79 1zi8A1 THR 47 H -0.47 0.49 -0.23 -0.55 8.28 7.52 1zi8A1 THR 47 HA -0.01 0.01 0.45 -0.75 4.39 4.09 1zi8A1 THR 47 HB -0.31 0.08 0.09 -0.04 4.32 4.15 1zi8A1 THR 47 HG23 0.16 -0.00 -0.13 -0.04 1.22 1.21 1zi8A1 VAL 48 H -0.09 0.59 -0.16 -0.55 8.24 8.03 1zi8A1 VAL 48 HA -0.02 0.04 0.40 -0.75 4.13 3.79 1zi8A1 VAL 48 HB -0.05 0.12 0.08 -0.04 2.12 2.24 1zi8A1 VAL 48 HG13 -0.04 0.00 -0.29 -0.04 0.97 0.61 1zi8A1 VAL 48 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1zi8A1 SER 49 H -0.02 0.52 -0.22 -0.55 8.46 8.20 1zi8A1 SER 49 HA 0.00 0.03 0.36 -0.75 4.49 4.13 1zi8A1 SER 49 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.96 1zi8A1 SER 49 HB3 0.01 0.07 0.17 -0.04 3.93 4.15 1zi8A1 TRP 50 H 0.19 0.61 -0.16 -0.55 7.97 8.06 1zi8A1 TRP 50 HA -0.02 -0.00 0.33 -0.75 4.62 4.18 1zi8A1 TRP 50 HB2 -0.07 -0.04 0.09 -0.04 3.23 3.17 1zi8A1 TRP 50 HB3 -0.09 0.10 0.18 -0.04 3.23 3.38 1zi8A1 TRP 50 HD1 0.01 -0.01 -0.02 -0.04 7.22 7.16 1zi8A1 TRP 50 HE1 0.04 -0.00 -0.08 -0.04 10.20 10.12 1zi8A1 TRP 50 HE3 -0.08 0.05 -0.01 -0.04 7.59 7.52 1zi8A1 TRP 50 HZ2 0.07 0.08 -0.03 -0.04 7.44 7.52 1zi8A1 TRP 50 HZ3 0.04 -0.05 -0.10 -0.04 7.13 6.98 1zi8A1 TRP 50 HH2 0.13 -0.03 -0.06 -0.04 7.19 7.19 1zi8A1 LEU 51 H 0.02 0.51 -0.25 -0.55 8.37 8.11 1zi8A1 LEU 51 HA -0.49 0.02 0.25 -0.75 4.35 3.38 1zi8A1 LEU 51 HB2 -0.09 0.07 0.03 -0.04 1.64 1.61 1zi8A1 LEU 51 HB3 -0.15 0.03 -0.13 -0.04 1.64 1.34 1zi8A1 LEU 51 HG -0.28 -0.03 -0.04 -0.04 1.64 1.24 1zi8A1 LEU 51 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.67 1zi8A1 LEU 51 HD23 -0.86 -0.00 -0.13 -0.04 0.89 -0.14 1zi8A1 VAL 52 H -0.04 0.59 -0.13 -0.55 8.24 8.12 1zi8A1 VAL 52 HA -0.04 0.46 0.48 -0.75 4.13 4.27 1zi8A1 VAL 52 HB -0.03 0.02 0.07 -0.04 2.12 2.14 1zi8A1 VAL 52 HG13 -0.05 -0.03 -0.27 -0.04 0.97 0.59 1zi8A1 VAL 52 HG23 -0.07 0.01 -0.16 -0.04 0.95 0.69 1zi8A1 ASP 53 H -0.02 0.64 -0.21 -0.55 8.40 8.27 1zi8A1 ASP 53 HA -0.02 -0.02 0.45 -0.75 4.63 4.29 1zi8A1 ASP 53 HB2 0.03 0.15 0.10 -0.04 2.71 2.96 1zi8A1 ASP 53 HB3 0.02 -0.08 0.04 -0.04 2.70 2.64 1zi8A1 GLN 54 H -0.09 0.32 -0.52 -0.55 8.47 7.63 1zi8A1 GLN 54 HA -0.06 0.10 0.80 -0.75 4.36 4.44 1zi8A1 GLN 54 HB2 -0.07 0.06 0.07 -0.04 2.15 2.17 1zi8A1 GLN 54 HB3 0.00 -0.05 0.13 -0.04 2.02 2.06 1zi8A1 GLN 54 HG2 -0.21 0.13 -0.07 -0.04 2.40 2.21 1zi8A1 GLN 54 HG3 -0.41 -0.11 -0.05 -0.04 2.39 1.78 1zi8A1 GLN 54 HE21 0.06 -0.05 -0.04 -0.04 6.97 6.90 1zi8A1 GLN 54 HE22 0.07 -0.03 -0.11 -0.04 7.69 7.58 1zi8A1 GLY 55 H -0.09 0.45 -0.29 -0.55 8.43 7.95 1zi8A1 GLY 55 HA2 -0.14 -0.05 0.32 -0.51 4.01 3.62 1zi8A1 GLY 55 HA3 -0.26 0.11 0.67 -0.51 4.01 4.02 1zi8A1 TYR 56 H -0.01 0.40 0.01 -0.55 8.29 8.14 1zi8A1 TYR 56 HA -0.07 0.29 0.99 -0.75 4.56 5.02 1zi8A1 TYR 56 HB2 -0.15 -0.13 -0.19 -0.04 3.06 2.55 1zi8A1 TYR 56 HB3 -0.09 0.12 -0.01 -0.04 2.98 2.96 1zi8A1 TYR 56 HD2 -0.15 0.05 -0.17 -0.04 7.15 6.84 1zi8A1 TYR 56 HE2 -0.12 0.01 -0.16 -0.04 6.85 6.55 1zi8A1 ALA 57 H 0.04 0.62 0.28 -0.55 8.40 8.80 1zi8A1 ALA 57 HA -0.16 0.17 0.94 -0.75 4.34 4.54 1zi8A1 ALA 57 HB3 -0.32 -0.00 0.10 -0.04 1.41 1.14 1zi8A1 ALA 58 H -0.15 0.62 0.35 -0.55 8.40 8.68 1zi8A1 ALA 58 HA -0.00 0.29 0.97 -0.75 4.34 4.84 1zi8A1 ALA 58 HB3 -0.03 -0.04 -0.09 -0.04 1.41 1.21 1zi8A1 VAL 59 H 0.03 0.67 0.31 -0.55 8.24 8.70 1zi8A1 VAL 59 HA 0.05 0.20 0.90 -0.75 4.13 4.53 1zi8A1 VAL 59 HB 0.11 0.00 0.07 -0.04 2.12 2.26 1zi8A1 VAL 59 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 1zi8A1 VAL 59 HG23 0.24 0.00 -0.27 -0.04 0.95 0.88 1zi8A1 CYS 60 H 0.02 0.77 0.28 -0.55 8.50 9.02 1zi8A1 CYS 60 HA 0.03 0.33 1.02 -0.75 4.58 5.20 1zi8A1 CYS 60 HB2 -0.00 0.00 0.04 -0.04 2.97 2.97 1zi8A1 CYS 60 HB3 0.00 -0.07 0.25 -0.04 2.97 3.12 1zi8A1 PRO 61 HA 0.13 0.17 0.61 -0.51 4.44 4.85 1zi8A1 PRO 61 HB2 0.15 -0.01 -0.16 -0.04 2.28 2.22 1zi8A1 PRO 61 HB3 0.30 0.08 -0.03 -0.04 2.02 2.33 1zi8A1 PRO 61 HG2 0.03 -0.11 0.03 -0.04 2.03 1.94 1zi8A1 PRO 61 HG3 0.10 0.08 -0.03 -0.04 2.03 2.13 1zi8A1 PRO 61 HD2 0.05 0.39 0.32 -0.04 3.68 4.40 1zi8A1 PRO 61 HD3 0.07 0.21 -0.07 -0.04 3.65 3.82 1zi8A1 ASP 62 H 0.21 0.79 0.18 -0.55 8.40 9.03 1zi8A1 ASP 62 HA 0.05 0.03 0.59 -0.75 4.63 4.55 1zi8A1 ASP 62 HB2 0.11 0.09 0.02 -0.04 2.71 2.88 1zi8A1 ASP 62 HB3 0.18 -0.01 0.27 -0.04 2.70 3.10 1zi8A1 LEU 63 H -0.06 0.35 0.18 -0.55 8.37 8.29 1zi8A1 LEU 63 HA -0.11 0.15 0.35 -0.75 4.35 3.98 1zi8A1 LEU 63 HB2 -0.15 -0.02 0.01 -0.04 1.64 1.44 1zi8A1 LEU 63 HB3 0.23 -0.00 0.05 -0.04 1.64 1.87 1zi8A1 LEU 63 HG -0.06 0.16 0.03 -0.04 1.64 1.72 1zi8A1 LEU 63 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1zi8A1 LEU 63 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.57 1zi8A1 TYR 64 H 0.11 0.07 -0.28 -0.55 8.29 7.64 1zi8A1 TYR 64 HA 0.17 0.21 0.69 -0.75 4.56 4.88 1zi8A1 TYR 64 HB2 0.06 -0.01 0.03 -0.04 3.06 3.10 1zi8A1 TYR 64 HB3 0.08 0.03 0.11 -0.04 2.98 3.16 1zi8A1 TYR 64 HD2 0.14 0.03 -0.08 -0.04 7.15 7.20 1zi8A1 TYR 64 HE2 0.01 0.08 -0.26 -0.04 6.85 6.64 1zi8A1 ALA 65 H 0.17 0.51 -0.50 -0.55 8.40 8.04 1zi8A1 ALA 65 HA 0.17 -0.03 0.19 -0.75 4.34 3.91 1zi8A1 ALA 65 HB3 0.27 0.03 0.13 -0.04 1.41 1.79 1zi8A1 ARG 66 H 0.06 0.15 -0.37 -0.55 8.46 7.75 1zi8A1 ARG 66 HA -0.06 0.18 0.74 -0.75 4.34 4.44 1zi8A1 ARG 66 HB2 -0.11 -0.01 -0.05 -0.04 1.90 1.69 1zi8A1 ARG 66 HB3 -0.17 0.03 0.06 -0.04 1.80 1.68 1zi8A1 ARG 66 HG2 -0.98 0.03 -0.01 -0.04 1.67 0.67 1zi8A1 ARG 66 HG3 -0.46 -0.04 -0.06 -0.04 1.67 1.08 1zi8A1 ARG 66 HD2 -0.25 -0.00 -0.05 -0.04 3.22 2.88 1zi8A1 ARG 66 HD3 -0.25 -0.00 -0.01 -0.04 3.22 2.92 1zi8A1 GLN 67 H 0.11 0.23 -0.31 -0.55 8.47 7.95 1zi8A1 GLN 67 HA 0.02 0.23 0.96 -0.75 4.36 4.82 1zi8A1 GLN 67 HB2 0.06 -0.03 0.06 -0.04 2.15 2.20 1zi8A1 GLN 67 HB3 -0.01 -0.01 -0.09 -0.04 2.02 1.87 1zi8A1 GLN 67 HG2 0.04 0.06 -0.05 -0.04 2.40 2.41 1zi8A1 GLN 67 HG3 0.06 -0.10 -0.28 -0.04 2.39 2.03 1zi8A1 GLN 67 HE21 0.21 0.33 -0.04 -0.04 6.97 7.42 1zi8A1 GLN 67 HE22 0.05 -0.02 -0.05 -0.04 7.69 7.63 1zi8A1 ALA 68 H 0.09 0.61 0.07 -0.55 8.40 8.62 1zi8A1 ALA 68 HA 0.03 0.14 0.48 -0.75 4.34 4.24 1zi8A1 ALA 68 HB3 -0.03 0.00 -0.02 -0.04 1.41 1.32 1zi8A1 PRO 69 HA 0.13 -0.13 0.20 -0.51 4.44 4.13 1zi8A1 PRO 69 HB2 0.07 0.04 0.01 -0.04 2.28 2.35 1zi8A1 PRO 69 HB3 0.10 -0.02 0.12 -0.04 2.02 2.18 1zi8A1 PRO 69 HG2 0.08 0.04 0.07 -0.04 2.03 2.18 1zi8A1 PRO 69 HG3 0.12 0.23 0.17 -0.04 2.03 2.51 1zi8A1 PRO 69 HD2 0.06 0.10 0.08 -0.04 3.68 3.88 1zi8A1 PRO 69 HD3 0.08 0.21 -0.08 -0.04 3.65 3.82 1zi8A1 GLY 70 H 0.11 0.02 0.13 -0.55 8.43 8.14 1zi8A1 GLY 70 HA2 0.07 -0.01 0.27 -0.51 4.01 3.83 1zi8A1 GLY 70 HA3 0.06 0.11 0.37 -0.51 4.01 4.04 1zi8A1 THR 71 H 0.11 0.18 -0.24 -0.55 8.28 7.79 1zi8A1 THR 71 HA 0.06 0.04 0.25 -0.75 4.39 3.98 1zi8A1 THR 71 HB 0.22 -0.17 0.07 -0.04 4.32 4.41 1zi8A1 THR 71 HG23 0.03 -0.01 -0.27 -0.04 1.22 0.93 1zi8A1 ALA 72 H 0.06 0.18 0.03 -0.55 8.40 8.13 1zi8A1 ALA 72 HA 0.10 0.11 0.56 -0.75 4.34 4.35 1zi8A1 ALA 72 HB3 0.05 0.02 -0.01 -0.04 1.41 1.42 1zi8A1 LEU 73 H 0.15 0.71 0.17 -0.55 8.37 8.85 1zi8A1 LEU 73 HA 0.06 0.14 0.87 -0.75 4.35 4.67 1zi8A1 LEU 73 HB2 0.31 -0.05 0.05 -0.04 1.64 1.91 1zi8A1 LEU 73 HB3 0.18 -0.02 -0.08 -0.04 1.64 1.68 1zi8A1 LEU 73 HG 0.10 -0.06 -0.26 -0.04 1.64 1.39 1zi8A1 LEU 73 HD13 0.05 0.05 -0.09 -0.04 0.93 0.90 1zi8A1 LEU 73 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1zi8A1 ASP 74 H 0.02 0.16 0.16 -0.55 8.40 8.19 1zi8A1 ASP 74 HA -0.10 0.14 0.66 -0.75 4.63 4.57 1zi8A1 ASP 74 HB2 -0.03 0.13 0.11 -0.04 2.71 2.89 1zi8A1 ASP 74 HB3 -0.02 -0.03 0.26 -0.04 2.70 2.87 1zi8A1 PRO 75 HA -0.40 0.13 0.45 -0.51 4.44 4.10 1zi8A1 PRO 75 HB2 -0.49 0.04 0.02 -0.04 2.28 1.81 1zi8A1 PRO 75 HB3 -1.55 -0.00 0.07 -0.04 2.02 0.49 1zi8A1 PRO 75 HG2 -0.28 0.07 -0.03 -0.04 2.03 1.75 1zi8A1 PRO 75 HG3 -0.42 -0.02 0.04 -0.04 2.03 1.59 1zi8A1 PRO 75 HD2 -0.20 0.06 0.26 -0.04 3.68 3.76 1zi8A1 PRO 75 HD3 -0.38 0.27 0.29 -0.04 3.65 3.79 1zi8A1 GLN 76 H -0.13 0.03 -0.40 -0.55 8.47 7.43 1zi8A1 GLN 76 HA -0.06 0.18 0.72 -0.75 4.36 4.44 1zi8A1 GLN 76 HB2 -0.08 0.02 0.06 -0.04 2.15 2.11 1zi8A1 GLN 76 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 1zi8A1 GLN 76 HG2 -0.03 -0.03 -0.05 -0.04 2.40 2.25 1zi8A1 GLN 76 HG3 -0.04 0.03 0.10 -0.04 2.39 2.44 1zi8A1 GLN 76 HE21 -0.04 0.03 0.01 -0.04 6.97 6.93 1zi8A1 GLN 76 HE22 -0.04 0.02 0.03 -0.04 7.69 7.66 1zi8A1 ASP 77 H -0.04 0.38 -0.21 -0.55 8.40 7.98 1zi8A1 ASP 77 HA 0.00 0.14 0.61 -0.75 4.63 4.62 1zi8A1 ASP 77 HB2 -0.01 0.04 0.09 -0.04 2.71 2.80 1zi8A1 ASP 77 HB3 0.00 0.06 0.25 -0.04 2.70 2.98 1zi8A1 GLU 78 H 0.02 0.25 0.21 -0.55 8.60 8.53 1zi8A1 GLU 78 HA 0.07 0.11 0.32 -0.75 4.29 4.03 1zi8A1 GLU 78 HB2 0.03 -0.03 0.16 -0.04 2.09 2.21 1zi8A1 GLU 78 HB3 0.05 0.04 0.02 -0.04 1.99 2.07 1zi8A1 GLU 78 HG2 0.04 0.03 0.05 -0.04 2.34 2.43 1zi8A1 GLU 78 HG3 0.03 0.05 0.13 -0.04 2.34 2.51 1zi8A1 ARG 79 H 0.04 0.11 -0.07 -0.55 8.46 7.99 1zi8A1 ARG 79 HA 0.06 0.12 0.49 -0.75 4.34 4.25 1zi8A1 ARG 79 HB2 0.03 -0.00 0.06 -0.04 1.90 1.94 1zi8A1 ARG 79 HB3 0.03 0.07 0.07 -0.04 1.80 1.93 1zi8A1 ARG 79 HG2 0.03 0.08 0.04 -0.04 1.67 1.78 1zi8A1 ARG 79 HG3 0.03 -0.06 0.06 -0.04 1.67 1.65 1zi8A1 ARG 79 HD2 0.02 -0.07 0.07 -0.04 3.22 3.19 1zi8A1 ARG 79 HD3 0.02 0.02 0.04 -0.04 3.22 3.25 1zi8A1 GLN 80 H 0.05 0.08 -0.29 -0.55 8.47 7.76 1zi8A1 GLN 80 HA 0.06 0.09 0.45 -0.75 4.36 4.21 1zi8A1 GLN 80 HB2 0.04 0.17 0.17 -0.04 2.15 2.49 1zi8A1 GLN 80 HB3 0.08 -0.08 0.07 -0.04 2.02 2.04 1zi8A1 GLN 80 HG2 0.04 0.08 0.03 -0.04 2.40 2.51 1zi8A1 GLN 80 HG3 0.03 -0.06 0.03 -0.04 2.39 2.35 1zi8A1 GLN 80 HE21 0.01 0.06 0.07 -0.04 6.97 7.07 1zi8A1 GLN 80 HE22 0.02 -0.00 0.05 -0.04 7.69 7.71 1zi8A1 ARG 81 H 0.09 0.58 -0.10 -0.55 8.46 8.48 1zi8A1 ARG 81 HA 0.19 -0.01 0.53 -0.75 4.34 4.30 1zi8A1 ARG 81 HB2 0.16 0.13 0.11 -0.04 1.90 2.25 1zi8A1 ARG 81 HB3 0.19 -0.06 -0.02 -0.04 1.80 1.87 1zi8A1 ARG 81 HG2 0.16 -0.12 0.00 -0.04 1.67 1.67 1zi8A1 ARG 81 HG3 0.07 0.22 -0.15 -0.04 1.67 1.76 1zi8A1 ARG 81 HD2 0.05 0.27 -0.04 -0.04 3.22 3.45 1zi8A1 ARG 81 HD3 0.12 -0.04 -0.08 -0.04 3.22 3.18 1zi8A1 GLU 82 H 0.13 0.56 -0.12 -0.55 8.60 8.62 1zi8A1 GLU 82 HA 0.28 0.01 0.50 -0.75 4.29 4.32 1zi8A1 GLU 82 HB2 0.09 0.18 0.20 -0.04 2.09 2.52 1zi8A1 GLU 82 HB3 0.10 -0.02 0.02 -0.04 1.99 2.04 1zi8A1 GLU 82 HG2 0.12 -0.02 0.05 -0.04 2.34 2.44 1zi8A1 GLU 82 HG3 0.14 0.06 0.09 -0.04 2.34 2.59 1zi8A1 GLN 83 H 0.07 0.43 -0.15 -0.55 8.47 8.28 1zi8A1 GLN 83 HA 0.04 0.05 0.43 -0.75 4.36 4.12 1zi8A1 GLN 83 HB2 0.03 0.03 0.13 -0.04 2.15 2.30 1zi8A1 GLN 83 HB3 0.03 0.08 0.09 -0.04 2.02 2.18 1zi8A1 GLN 83 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.35 1zi8A1 GLN 83 HG3 -0.04 -0.02 -0.12 -0.04 2.39 2.17 1zi8A1 GLN 83 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 1zi8A1 GLN 83 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 1zi8A1 ALA 84 H 0.02 0.49 -0.21 -0.55 8.40 8.14 1zi8A1 ALA 84 HA -0.08 0.07 0.44 -0.75 4.34 4.02 1zi8A1 ALA 84 HB3 -0.37 -0.00 0.02 -0.04 1.41 1.02 1zi8A1 TYR 85 H 0.04 0.62 -0.09 -0.55 8.29 8.31 1zi8A1 TYR 85 HA 0.32 -0.04 0.54 -0.75 4.56 4.63 1zi8A1 TYR 85 HB2 0.11 0.12 0.15 -0.04 3.06 3.40 1zi8A1 TYR 85 HB3 0.15 -0.02 0.02 -0.04 2.98 3.09 1zi8A1 TYR 85 HD2 0.37 0.01 -0.04 -0.04 7.15 7.44 1zi8A1 TYR 85 HE2 0.30 -0.04 -0.03 -0.04 6.85 7.03 1zi8A1 LYS 86 H 0.16 0.53 -0.20 -0.55 8.42 8.35 1zi8A1 LYS 86 HA 0.10 0.03 0.49 -0.75 4.32 4.19 1zi8A1 LYS 86 HB2 0.08 0.03 0.12 -0.04 1.87 2.06 1zi8A1 LYS 86 HB3 0.05 0.12 0.17 -0.04 1.79 2.09 1zi8A1 LYS 86 HG2 0.03 0.01 -0.16 -0.04 1.46 1.30 1zi8A1 LYS 86 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 1zi8A1 LYS 86 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 1zi8A1 LYS 86 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1zi8A1 LYS 86 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1zi8A1 LYS 86 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1zi8A1 LEU 87 H 0.03 0.57 -0.07 -0.55 8.37 8.36 1zi8A1 LEU 87 HA 0.01 0.05 0.41 -0.75 4.35 4.06 1zi8A1 LEU 87 HB2 -0.21 0.12 0.17 -0.04 1.64 1.68 1zi8A1 LEU 87 HB3 -0.67 -0.09 -0.00 -0.04 1.64 0.84 1zi8A1 LEU 87 HG -0.13 0.10 0.05 -0.04 1.64 1.62 1zi8A1 LEU 87 HD13 -0.51 -0.03 -0.07 -0.04 0.93 0.28 1zi8A1 LEU 87 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.59 1zi8A1 TRP 88 H 0.31 0.56 -0.18 -0.55 7.97 8.11 1zi8A1 TRP 88 HA 0.13 -0.03 0.38 -0.75 4.62 4.34 1zi8A1 TRP 88 HB2 -0.00 -0.01 0.17 -0.04 3.23 3.35 1zi8A1 TRP 88 HB3 0.10 0.15 0.20 -0.04 3.23 3.64 1zi8A1 TRP 88 HD1 0.01 0.02 0.10 -0.04 7.22 7.31 1zi8A1 TRP 88 HE1 0.01 0.00 0.01 -0.04 10.20 10.18 1zi8A1 TRP 88 HE3 0.33 0.05 0.04 -0.04 7.59 7.97 1zi8A1 TRP 88 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.34 1zi8A1 TRP 88 HZ3 0.39 -0.01 0.01 -0.04 7.13 7.49 1zi8A1 TRP 88 HH2 -0.04 -0.03 -0.00 -0.04 7.19 7.08 1zi8A1 GLN 89 H 0.19 0.51 -0.17 -0.55 8.47 8.45 1zi8A1 GLN 89 HA -0.17 -0.01 0.45 -0.75 4.36 3.88 1zi8A1 GLN 89 HB2 -0.04 -0.01 0.15 -0.04 2.15 2.21 1zi8A1 GLN 89 HB3 0.03 0.12 0.13 -0.04 2.02 2.27 1zi8A1 GLN 89 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.29 1zi8A1 GLN 89 HG3 -0.03 0.02 -0.10 -0.04 2.39 2.25 1zi8A1 GLN 89 HE21 -0.11 -0.04 0.04 -0.04 6.97 6.83 1zi8A1 GLN 89 HE22 -0.06 0.01 0.04 -0.04 7.69 7.64 1zi8A1 ALA 90 H 0.13 0.35 -0.37 -0.55 8.40 7.97 1zi8A1 ALA 90 HA 0.05 0.09 0.66 -0.75 4.34 4.39 1zi8A1 ALA 90 HB3 0.06 -0.01 0.08 -0.04 1.41 1.50 1zi8A1 PHE 91 H 0.34 0.42 -0.40 -0.55 8.34 8.15 1zi8A1 PHE 91 HA 0.13 -0.04 0.35 -0.75 4.62 4.30 1zi8A1 PHE 91 HB2 0.35 0.10 0.07 -0.04 3.15 3.64 1zi8A1 PHE 91 HB3 0.31 0.09 0.13 -0.04 3.06 3.55 1zi8A1 PHE 91 HD2 0.24 -0.00 -0.20 -0.04 7.28 7.27 1zi8A1 PHE 91 HE2 0.00 0.03 -0.15 -0.04 7.38 7.22 1zi8A1 PHE 91 HZ -0.05 -0.04 -0.06 -0.04 7.32 7.13 1zi8A1 ASP 92 H -0.48 0.15 0.13 -0.55 8.40 7.65 1zi8A1 ASP 92 HA -0.10 0.13 0.66 -0.75 4.63 4.56 1zi8A1 ASP 92 HB2 -0.14 0.19 0.13 -0.04 2.71 2.84 1zi8A1 ASP 92 HB3 -0.31 -0.03 0.22 -0.04 2.70 2.54 1zi8A1 MET 93 H 0.01 0.34 0.18 -0.55 8.47 8.45 1zi8A1 MET 93 HA 0.16 0.07 0.38 -0.75 4.52 4.37 1zi8A1 MET 93 HB2 0.09 0.01 0.11 -0.04 2.15 2.32 1zi8A1 MET 93 HB3 0.15 0.02 -0.05 -0.04 2.03 2.10 1zi8A1 MET 93 HG2 0.27 0.15 0.04 -0.04 2.63 3.05 1zi8A1 MET 93 HG3 0.19 0.04 0.01 -0.04 2.56 2.76 1zi8A1 MET 93 HE3 0.21 -0.00 -0.09 -0.04 2.10 2.18 1zi8A1 GLU 94 H -0.02 0.14 -0.09 -0.55 8.60 8.09 1zi8A1 GLU 94 HA 0.03 0.12 0.45 -0.75 4.29 4.14 1zi8A1 GLU 94 HB2 0.01 0.05 0.10 -0.04 2.09 2.20 1zi8A1 GLU 94 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 1zi8A1 GLU 94 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 1zi8A1 GLU 94 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 1zi8A1 ALA 95 H -0.11 0.09 -0.27 -0.55 8.40 7.57 1zi8A1 ALA 95 HA -0.04 0.07 0.42 -0.75 4.34 4.04 1zi8A1 ALA 95 HB3 -0.15 0.04 0.06 -0.04 1.41 1.32 1zi8A1 GLY 96 H -0.21 0.48 -0.23 -0.55 8.43 7.92 1zi8A1 GLY 96 HA2 -0.02 0.01 0.48 -0.51 4.01 3.97 1zi8A1 GLY 96 HA3 0.13 0.05 0.26 -0.51 4.01 3.94 1zi8A1 VAL 97 H 0.06 0.58 -0.12 -0.55 8.24 8.21 1zi8A1 VAL 97 HA 0.12 0.02 0.46 -0.75 4.13 3.97 1zi8A1 VAL 97 HB 0.08 0.11 0.16 -0.04 2.12 2.43 1zi8A1 VAL 97 HG13 0.17 0.01 -0.19 -0.04 0.97 0.91 1zi8A1 VAL 97 HG23 0.09 0.04 -0.00 -0.04 0.95 1.03 1zi8A1 GLY 98 H 0.05 0.51 -0.14 -0.55 8.43 8.29 1zi8A1 GLY 98 HA2 0.07 0.07 0.39 -0.51 4.01 4.03 1zi8A1 GLY 98 HA3 0.06 0.02 0.32 -0.51 4.01 3.90 1zi8A1 ASP 99 H -0.00 0.54 -0.20 -0.55 8.40 8.20 1zi8A1 ASP 99 HA 0.12 0.00 0.44 -0.75 4.63 4.43 1zi8A1 ASP 99 HB2 -0.19 0.08 0.13 -0.04 2.71 2.69 1zi8A1 ASP 99 HB3 -0.81 -0.04 -0.08 -0.04 2.70 1.72 1zi8A1 LEU 100 H 0.04 0.62 -0.14 -0.55 8.37 8.34 1zi8A1 LEU 100 HA 0.08 0.00 0.50 -0.75 4.35 4.18 1zi8A1 LEU 100 HB2 0.11 0.14 0.15 -0.04 1.64 2.00 1zi8A1 LEU 100 HB3 0.10 -0.01 -0.06 -0.04 1.64 1.63 1zi8A1 LEU 100 HG 0.04 0.04 0.02 -0.04 1.64 1.71 1zi8A1 LEU 100 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.83 1zi8A1 LEU 100 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.80 1zi8A1 GLU 101 H 0.08 0.56 -0.20 -0.55 8.60 8.49 1zi8A1 GLU 101 HA -0.07 0.04 0.33 -0.75 4.29 3.84 1zi8A1 GLU 101 HB2 -0.60 0.01 0.08 -0.04 2.09 1.53 1zi8A1 GLU 101 HB3 -0.17 0.05 0.20 -0.04 1.99 2.03 1zi8A1 GLU 101 HG2 -0.33 -0.01 -0.25 -0.04 2.34 1.70 1zi8A1 GLU 101 HG3 -1.20 0.03 0.03 -0.04 2.34 1.17 1zi8A1 ALA 102 H 0.08 0.44 -0.25 -0.55 8.40 8.13 1zi8A1 ALA 102 HA 0.06 0.05 0.39 -0.75 4.34 4.08 1zi8A1 ALA 102 HB3 0.21 0.03 0.01 -0.04 1.41 1.61 1zi8A1 ALA 103 H 0.18 0.50 -0.21 -0.55 8.40 8.33 1zi8A1 ALA 103 HA 0.07 -0.00 0.47 -0.75 4.34 4.12 1zi8A1 ALA 103 HB3 0.16 0.01 0.04 -0.04 1.41 1.58 1zi8A1 ILE 104 H 0.08 0.54 -0.23 -0.55 8.25 8.09 1zi8A1 ILE 104 HA 0.07 0.01 0.44 -0.75 4.18 3.95 1zi8A1 ILE 104 HB 0.04 0.08 0.12 -0.04 1.89 2.09 1zi8A1 ILE 104 HG12 0.07 0.00 -0.10 -0.04 1.49 1.43 1zi8A1 ILE 104 HG13 0.08 -0.02 -0.04 -0.04 1.21 1.20 1zi8A1 ILE 104 HG23 0.05 0.02 -0.19 -0.04 0.93 0.77 1zi8A1 ILE 104 HD13 0.15 -0.04 -0.25 -0.04 0.88 0.69 1zi8A1 ARG 105 H 0.03 0.48 -0.12 -0.55 8.46 8.30 1zi8A1 ARG 105 HA 0.04 0.07 0.37 -0.75 4.34 4.06 1zi8A1 ARG 105 HB2 0.06 0.06 0.18 -0.04 1.90 2.17 1zi8A1 ARG 105 HB3 0.09 -0.04 0.01 -0.04 1.80 1.82 1zi8A1 ARG 105 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1zi8A1 ARG 105 HG3 -0.04 0.16 0.06 -0.04 1.67 1.80 1zi8A1 ARG 105 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.20 1zi8A1 ARG 105 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1zi8A1 TYR 106 H 0.14 0.55 -0.15 -0.55 8.29 8.28 1zi8A1 TYR 106 HA -0.36 0.01 0.44 -0.75 4.56 3.89 1zi8A1 TYR 106 HB2 -0.07 -0.02 0.13 -0.04 3.06 3.05 1zi8A1 TYR 106 HB3 -0.05 0.13 0.16 -0.04 2.98 3.18 1zi8A1 TYR 106 HD2 -0.05 0.04 -0.10 -0.04 7.15 7.00 1zi8A1 TYR 106 HE2 0.00 -0.00 -0.06 -0.04 6.85 6.75 1zi8A1 ALA 107 H 0.10 0.54 -0.32 -0.55 8.40 8.17 1zi8A1 ALA 107 HA -0.05 -0.07 0.33 -0.75 4.34 3.79 1zi8A1 ALA 107 HB3 0.09 0.02 0.03 -0.04 1.41 1.51 1zi8A1 ARG 108 H -0.14 0.42 -0.58 -0.55 8.46 7.61 1zi8A1 ARG 108 HA -0.04 0.03 0.44 -0.75 4.34 4.01 1zi8A1 ARG 108 HB2 0.06 0.11 0.08 -0.04 1.90 2.12 1zi8A1 ARG 108 HB3 0.03 -0.05 0.11 -0.04 1.80 1.84 1zi8A1 ARG 108 HG2 -0.00 0.16 0.04 -0.04 1.67 1.83 1zi8A1 ARG 108 HG3 0.03 -0.09 0.07 -0.04 1.67 1.65 1zi8A1 ARG 108 HD2 0.01 -0.05 0.08 -0.04 3.22 3.22 1zi8A1 ARG 108 HD3 0.00 0.11 0.01 -0.04 3.22 3.30 1zi8A1 HIS 109 H -0.61 0.43 -0.28 -0.55 8.41 7.40 1zi8A1 HIS 109 HA -0.14 0.26 0.94 -0.75 4.63 4.93 1zi8A1 HIS 109 HB2 -0.11 -0.04 0.12 -0.04 3.26 3.19 1zi8A1 HIS 109 HB3 -0.09 0.03 -0.29 -0.04 3.20 2.81 1zi8A1 HIS 109 HD2 -0.06 0.01 -0.03 -0.04 6.97 6.85 1zi8A1 HIS 109 HE1 -0.09 -0.08 0.00 -0.04 7.75 7.53 1zi8A1 GLN 110 H -0.41 0.15 -0.05 -0.55 8.47 7.62 1zi8A1 GLN 110 HA -0.40 0.19 0.85 -0.75 4.36 4.25 1zi8A1 GLN 110 HB2 -1.18 -0.01 0.01 -0.04 2.15 0.93 1zi8A1 GLN 110 HB3 -1.15 -0.06 0.10 -0.04 2.02 0.87 1zi8A1 GLN 110 HG2 -0.76 0.21 -0.04 -0.04 2.40 1.77 1zi8A1 GLN 110 HG3 -0.54 -0.07 -0.07 -0.04 2.39 1.67 1zi8A1 GLN 110 HE21 -0.79 -0.05 -0.03 -0.04 6.97 6.06 1zi8A1 GLN 110 HE22 -1.33 0.39 -0.05 -0.04 7.69 6.66 1zi8A1 PRO 111 HA -0.12 0.14 0.36 -0.51 4.44 4.31 1zi8A1 PRO 111 HB2 -0.04 -0.00 0.01 -0.04 2.28 2.20 1zi8A1 PRO 111 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 1zi8A1 PRO 111 HG2 -0.06 0.01 0.07 -0.04 2.03 2.01 1zi8A1 PRO 111 HG3 -0.09 0.06 0.08 -0.04 2.03 2.04 1zi8A1 PRO 111 HD2 -0.33 0.05 0.18 -0.04 3.68 3.54 1zi8A1 PRO 111 HD3 -0.24 0.17 0.23 -0.04 3.65 3.77 1zi8A1 TYR 112 H -0.72 0.02 -0.29 -0.55 8.29 6.75 1zi8A1 TYR 112 HA -0.03 0.16 0.65 -0.75 4.56 4.59 1zi8A1 TYR 112 HB2 -0.02 0.05 0.09 -0.04 3.06 3.13 1zi8A1 TYR 112 HB3 -0.02 -0.01 -0.00 -0.04 2.98 2.91 1zi8A1 TYR 112 HD2 -0.02 0.04 -0.22 -0.04 7.15 6.91 1zi8A1 TYR 112 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.70 1zi8A1 SER 113 H -0.25 0.47 -0.41 -0.55 8.46 7.72 1zi8A1 SER 113 HA 0.09 0.20 0.55 -0.75 4.49 4.58 1zi8A1 SER 113 HB2 -0.13 0.13 0.02 -0.04 3.95 3.93 1zi8A1 SER 113 HB3 -0.06 -0.03 -0.06 -0.04 3.93 3.74 1zi8A1 ASN 114 H 0.03 0.51 0.22 -0.55 8.53 8.74 1zi8A1 ASN 114 HA -0.01 0.20 0.81 -0.75 4.76 5.00 1zi8A1 ASN 114 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.86 1zi8A1 ASN 114 HB3 -0.00 -0.03 -0.30 -0.04 2.79 2.42 1zi8A1 ASN 114 HD21 -0.01 0.55 0.04 -0.04 7.03 7.57 1zi8A1 ASN 114 HD22 -0.02 -0.11 -0.07 -0.04 7.74 7.50 1zi8A1 GLY 115 H -0.01 0.10 -0.08 -0.55 8.43 7.89 1zi8A1 GLY 115 HA2 -0.01 0.20 0.41 -0.51 4.01 4.10 1zi8A1 GLY 115 HA3 -0.01 0.13 0.72 -0.51 4.01 4.35 1zi8A1 LYS 116 H 0.00 0.05 -0.21 -0.55 8.42 7.71 1zi8A1 LYS 116 HA -0.01 0.15 0.86 -0.75 4.32 4.57 1zi8A1 LYS 116 HB2 0.01 0.03 0.11 -0.04 1.87 1.99 1zi8A1 LYS 116 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.78 1zi8A1 LYS 116 HG2 -0.01 -0.00 -0.11 -0.04 1.46 1.30 1zi8A1 LYS 116 HG3 -0.01 0.15 0.02 -0.04 1.46 1.58 1zi8A1 LYS 116 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1zi8A1 LYS 116 HD3 -0.02 0.04 -0.11 -0.04 1.68 1.56 1zi8A1 LYS 116 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1zi8A1 LYS 116 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1zi8A1 VAL 117 H -0.01 0.21 0.25 -0.55 8.24 8.14 1zi8A1 VAL 117 HA 0.03 0.33 1.08 -0.75 4.13 4.82 1zi8A1 VAL 117 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 1zi8A1 VAL 117 HG13 0.04 0.00 -0.00 -0.04 0.97 0.97 1zi8A1 VAL 117 HG23 0.02 0.05 -0.37 -0.04 0.95 0.61 1zi8A1 GLY 118 H 0.01 0.52 0.35 -0.55 8.43 8.77 1zi8A1 GLY 118 HA2 -0.00 0.19 0.99 -0.51 4.01 4.68 1zi8A1 GLY 118 HA3 -0.02 0.01 0.39 -0.51 4.01 3.88 1zi8A1 LEU 119 H 0.02 0.53 0.37 -0.55 8.37 8.74 1zi8A1 LEU 119 HA 0.02 0.36 0.98 -0.75 4.35 4.96 1zi8A1 LEU 119 HB2 0.05 0.05 -0.12 -0.04 1.64 1.58 1zi8A1 LEU 119 HB3 0.04 -0.01 0.11 -0.04 1.64 1.74 1zi8A1 LEU 119 HG 0.06 -0.04 -0.11 -0.04 1.64 1.51 1zi8A1 LEU 119 HD13 0.01 -0.01 -0.43 -0.04 0.93 0.46 1zi8A1 LEU 119 HD23 0.05 0.10 -0.10 -0.04 0.89 0.89 1zi8A1 VAL 120 H 0.02 0.65 0.34 -0.55 8.24 8.70 1zi8A1 VAL 120 HA -0.04 0.24 1.01 -0.75 4.13 4.59 1zi8A1 VAL 120 HB 0.08 -0.03 0.05 -0.04 2.12 2.18 1zi8A1 VAL 120 HG13 0.06 -0.03 -0.17 -0.04 0.97 0.78 1zi8A1 VAL 120 HG23 0.04 0.01 -0.21 -0.04 0.95 0.74 1zi8A1 GLY 121 H -0.14 0.65 0.36 -0.55 8.43 8.75 1zi8A1 GLY 121 HA2 0.01 0.31 1.03 -0.51 4.01 4.85 1zi8A1 GLY 121 HA3 -0.03 0.19 0.07 -0.51 4.01 3.73 1zi8A1 TYR 122 H 0.12 0.58 0.09 -0.55 8.29 8.53 1zi8A1 TYR 122 HA -0.15 0.22 0.97 -0.75 4.56 4.84 1zi8A1 TYR 122 HB2 0.03 -0.03 0.08 -0.04 3.06 3.10 1zi8A1 TYR 122 HB3 0.00 -0.06 -0.03 -0.04 2.98 2.85 1zi8A1 TYR 122 HD2 -0.19 0.00 -0.13 -0.04 7.15 6.79 1zi8A1 TYR 122 HE2 -0.65 0.05 -0.17 -0.04 6.85 6.04 1zi8A1 SER 123 H -0.05 0.93 0.15 -0.55 8.46 8.93 1zi8A1 SER 123 HA 0.09 0.45 0.33 -0.75 4.49 4.61 1zi8A1 SER 123 HB2 0.17 -0.04 0.00 -0.04 3.95 4.04 1zi8A1 SER 123 HB3 -0.05 -0.08 0.19 -0.04 3.93 3.94 1zi8A1 LEU 124 H -0.35 0.09 0.34 -0.55 8.37 7.90 1zi8A1 LEU 124 HA -0.13 0.08 0.58 -0.75 4.35 4.12 1zi8A1 LEU 124 HB2 -0.85 0.01 0.14 -0.04 1.64 0.90 1zi8A1 LEU 124 HB3 -0.48 -0.10 0.18 -0.04 1.64 1.20 1zi8A1 LEU 124 HG -0.32 0.08 -0.35 -0.04 1.64 1.01 1zi8A1 LEU 124 HD13 -0.11 0.00 -0.01 -0.04 0.93 0.77 1zi8A1 LEU 124 HD23 -0.88 0.02 -0.23 -0.04 0.89 -0.24 1zi8A1 GLY 125 H -0.09 0.50 -0.28 -0.55 8.43 8.01 1zi8A1 GLY 125 HA2 -0.02 0.06 0.20 -0.51 4.01 3.74 1zi8A1 GLY 125 HA3 -0.01 0.20 0.09 -0.51 4.01 3.78 1zi8A1 GLY 126 H -0.01 0.10 -1.00 -0.55 8.43 6.97 1zi8A1 GLY 126 HA2 0.05 0.15 0.52 -0.51 4.01 4.22 1zi8A1 GLY 126 HA3 0.05 -0.02 0.07 -0.51 4.01 3.60 1zi8A1 ALA 127 H 0.08 0.45 -0.12 -0.55 8.40 8.27 1zi8A1 ALA 127 HA 0.17 0.04 0.43 -0.75 4.34 4.23 1zi8A1 ALA 127 HB3 0.14 0.05 0.12 -0.04 1.41 1.68 1zi8A1 LEU 128 H 0.10 0.53 -0.12 -0.55 8.37 8.33 1zi8A1 LEU 128 HA 0.14 0.03 0.35 -0.75 4.35 4.12 1zi8A1 LEU 128 HB2 0.07 0.03 0.05 -0.04 1.64 1.74 1zi8A1 LEU 128 HB3 0.10 0.01 -0.09 -0.04 1.64 1.62 1zi8A1 LEU 128 HG 0.13 0.07 -0.01 -0.04 1.64 1.78 1zi8A1 LEU 128 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.77 1zi8A1 LEU 128 HD23 0.23 -0.01 -0.10 -0.04 0.89 0.97 1zi8A1 ALA 129 H 0.13 0.34 -0.47 -0.55 8.40 7.85 1zi8A1 ALA 129 HA 0.09 0.02 0.27 -0.75 4.34 3.97 1zi8A1 ALA 129 HB3 0.08 0.02 -0.04 -0.04 1.41 1.43 1zi8A1 PHE 130 H 0.41 0.35 -0.33 -0.55 8.34 8.22 1zi8A1 PHE 130 HA 0.28 0.09 0.34 -0.75 4.62 4.58 1zi8A1 PHE 130 HB2 -0.08 -0.04 0.01 -0.04 3.15 3.00 1zi8A1 PHE 130 HB3 0.04 0.07 0.04 -0.04 3.06 3.17 1zi8A1 PHE 130 HD2 -0.17 -0.01 -0.14 -0.04 7.28 6.92 1zi8A1 PHE 130 HE2 -0.30 0.11 -0.10 -0.04 7.38 7.05 1zi8A1 PHE 130 HZ -0.11 -0.00 -0.24 -0.04 7.32 6.92 1zi8A1 LEU 131 H 0.16 0.43 -0.19 -0.55 8.37 8.22 1zi8A1 LEU 131 HA -0.17 0.07 0.45 -0.75 4.35 3.96 1zi8A1 LEU 131 HB2 0.07 0.04 0.09 -0.04 1.64 1.80 1zi8A1 LEU 131 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1zi8A1 LEU 131 HG 0.18 0.14 -0.00 -0.04 1.64 1.91 1zi8A1 LEU 131 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.87 1zi8A1 LEU 131 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 1zi8A1 VAL 132 H 0.02 0.65 -0.15 -0.55 8.24 8.21 1zi8A1 VAL 132 HA -0.16 0.01 0.43 -0.75 4.13 3.66 1zi8A1 VAL 132 HB 0.05 0.11 0.08 -0.04 2.12 2.31 1zi8A1 VAL 132 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.85 1zi8A1 VAL 132 HG23 0.13 0.01 -0.02 -0.04 0.95 1.03 1zi8A1 ALA 133 H -0.06 0.54 -0.24 -0.55 8.40 8.10 1zi8A1 ALA 133 HA -0.05 0.01 0.36 -0.75 4.34 3.90 1zi8A1 ALA 133 HB3 -0.03 0.04 0.05 -0.04 1.41 1.42 1zi8A1 SER 134 H -0.35 0.39 -0.38 -0.55 8.46 7.58 1zi8A1 SER 134 HA -0.26 0.09 0.13 -0.75 4.49 3.69 1zi8A1 SER 134 HB2 -0.25 -0.04 0.04 -0.04 3.95 3.66 1zi8A1 SER 134 HB3 -0.58 0.00 0.04 -0.04 3.93 3.35 1zi8A1 LYS 135 H -0.33 0.30 -0.44 -0.55 8.42 7.40 1zi8A1 LYS 135 HA -0.23 0.12 0.75 -0.75 4.32 4.21 1zi8A1 LYS 135 HB2 -1.37 -0.00 0.06 -0.04 1.87 0.51 1zi8A1 LYS 135 HB3 -0.89 -0.06 0.06 -0.04 1.79 0.87 1zi8A1 LYS 135 HG2 -0.35 0.26 0.02 -0.04 1.46 1.35 1zi8A1 LYS 135 HG3 -0.42 -0.13 -0.04 -0.04 1.46 0.83 1zi8A1 LYS 135 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.49 1zi8A1 LYS 135 HD3 -0.18 0.06 -0.23 -0.04 1.68 1.30 1zi8A1 LYS 135 HE2 -0.07 -0.02 -0.08 -0.04 2.99 2.78 1zi8A1 LYS 135 HE3 -0.01 -0.07 -0.05 -0.04 2.99 2.81 1zi8A1 GLY 136 H -0.18 0.29 -0.11 -0.55 8.43 7.89 1zi8A1 GLY 136 HA2 0.12 0.06 0.28 -0.51 4.01 3.96 1zi8A1 GLY 136 HA3 0.06 0.10 0.43 -0.51 4.01 4.09 1zi8A1 TYR 137 H -0.19 0.17 -0.09 -0.55 8.29 7.63 1zi8A1 TYR 137 HA 0.01 0.13 0.19 -0.75 4.56 4.13 1zi8A1 TYR 137 HB2 0.02 -0.06 -0.02 -0.04 3.06 2.96 1zi8A1 TYR 137 HB3 0.02 -0.01 0.03 -0.04 2.98 2.97 1zi8A1 TYR 137 HD2 0.02 0.03 -0.12 -0.04 7.15 7.04 1zi8A1 TYR 137 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 1zi8A1 VAL 138 H 0.05 0.07 -0.27 -0.55 8.24 7.55 1zi8A1 VAL 138 HA 0.01 0.30 1.04 -0.75 4.13 4.73 1zi8A1 VAL 138 HB 0.01 0.05 -0.10 -0.04 2.12 2.04 1zi8A1 VAL 138 HG13 0.06 -0.02 -0.30 -0.04 0.97 0.67 1zi8A1 VAL 138 HG23 0.04 -0.03 -0.30 -0.04 0.95 0.63 1zi8A1 ASP 139 H -0.06 0.46 0.33 -0.55 8.40 8.59 1zi8A1 ASP 139 HA -0.29 0.10 0.52 -0.75 4.63 4.20 1zi8A1 ASP 139 HB2 -0.07 0.06 0.18 -0.04 2.71 2.84 1zi8A1 ASP 139 HB3 -0.10 -0.00 0.09 -0.04 2.70 2.65 1zi8A1 ARG 140 H -0.03 0.20 0.16 -0.55 8.46 8.23 1zi8A1 ARG 140 HA 0.01 0.39 0.73 -0.75 4.34 4.71 1zi8A1 ARG 140 HB2 -0.10 -0.14 0.02 -0.04 1.90 1.63 1zi8A1 ARG 140 HB3 -0.24 -0.01 -0.06 -0.04 1.80 1.45 1zi8A1 ARG 140 HG2 -0.23 0.34 -0.08 -0.04 1.67 1.67 1zi8A1 ARG 140 HG3 -0.19 -0.10 -0.25 -0.04 1.67 1.09 1zi8A1 ARG 140 HD2 -0.53 0.15 0.05 -0.04 3.22 2.84 1zi8A1 ARG 140 HD3 -1.36 -0.06 0.02 -0.04 3.22 1.77 1zi8A1 ALA 141 H 0.22 0.62 0.36 -0.55 8.40 9.06 1zi8A1 ALA 141 HA 0.04 0.18 1.09 -0.75 4.34 4.90 1zi8A1 ALA 141 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.35 1zi8A1 VAL 142 H -0.09 0.55 0.40 -0.55 8.24 8.56 1zi8A1 VAL 142 HA -0.57 0.34 1.12 -0.75 4.13 4.27 1zi8A1 VAL 142 HB -0.06 -0.09 0.23 -0.04 2.12 2.16 1zi8A1 VAL 142 HG13 -0.29 -0.03 -0.12 -0.04 0.97 0.49 1zi8A1 VAL 142 HG23 -0.06 0.02 -0.17 -0.04 0.95 0.70 1zi8A1 GLY 143 H -0.94 0.72 0.44 -0.55 8.43 8.11 1zi8A1 GLY 143 HA2 -0.18 0.17 1.08 -0.51 4.01 4.57 1zi8A1 GLY 143 HA3 -0.10 0.01 0.39 -0.51 4.01 3.81 1zi8A1 TYR 144 H -0.25 0.78 0.38 -0.55 8.29 8.66 1zi8A1 TYR 144 HA -0.40 0.19 1.01 -0.75 4.56 4.61 1zi8A1 TYR 144 HB2 -1.07 -0.02 0.23 -0.04 3.06 2.16 1zi8A1 TYR 144 HB3 -1.91 -0.11 0.02 -0.04 2.98 0.93 1zi8A1 TYR 144 HD2 -0.72 -0.02 -0.09 -0.04 7.15 6.29 1zi8A1 TYR 144 HE2 -0.19 0.04 -0.12 -0.04 6.85 6.54 1zi8A1 TYR 145 H -0.10 0.96 0.39 -0.55 8.29 8.99 1zi8A1 TYR 145 HA 0.07 0.12 0.40 -0.75 4.56 4.40 1zi8A1 TYR 145 HB2 -0.10 -0.03 0.29 -0.04 3.06 3.17 1zi8A1 TYR 145 HB3 0.08 -0.01 0.18 -0.04 2.98 3.18 1zi8A1 TYR 145 HD2 -0.29 0.10 0.00 -0.04 7.15 6.92 1zi8A1 TYR 145 HE2 -0.84 0.08 -0.06 -0.04 6.85 5.98 1zi8A1 GLY 146 H 0.09 0.15 -0.36 -0.55 8.43 7.76 1zi8A1 GLY 146 HA2 0.07 0.11 0.40 -0.51 4.01 4.08 1zi8A1 GLY 146 HA3 0.11 0.10 -0.04 -0.51 4.01 3.67 1zi8A1 VAL 147 H 0.07 0.21 0.14 -0.55 8.24 8.11 1zi8A1 VAL 147 HA 0.11 0.14 0.74 -0.75 4.13 4.36 1zi8A1 VAL 147 HB 0.17 -0.00 0.06 -0.04 2.12 2.31 1zi8A1 VAL 147 HG13 0.28 0.03 -0.08 -0.04 0.97 1.16 1zi8A1 VAL 147 HG23 -0.40 -0.00 -0.03 -0.04 0.95 0.47 1zi8A1 GLY 148 H 0.12 0.23 0.14 -0.55 8.43 8.37 1zi8A1 GLY 148 HA2 0.08 0.06 0.31 -0.51 4.01 3.95 1zi8A1 GLY 148 HA3 0.10 0.19 0.44 -0.51 4.01 4.23 1zi8A1 LEU 149 H -0.00 0.15 -0.30 -0.55 8.37 7.67 1zi8A1 LEU 149 HA -0.08 0.17 0.28 -0.75 4.35 3.96 1zi8A1 LEU 149 HB2 -0.22 -0.00 -0.09 -0.04 1.64 1.28 1zi8A1 LEU 149 HB3 -0.43 0.09 -0.08 -0.04 1.64 1.19 1zi8A1 LEU 149 HG -0.08 -0.09 -0.37 -0.04 1.64 1.07 1zi8A1 LEU 149 HD13 -0.42 0.02 -0.15 -0.04 0.93 0.34 1zi8A1 LEU 149 HD23 -0.22 0.03 -0.13 -0.04 0.89 0.54 1zi8A1 GLU 150 H -0.02 0.03 -0.35 -0.55 8.60 7.71 1zi8A1 GLU 150 HA -0.06 0.14 0.33 -0.75 4.29 3.95 1zi8A1 GLU 150 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 1zi8A1 GLU 150 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 1zi8A1 GLU 150 HG2 0.01 0.09 -0.34 -0.04 2.34 2.07 1zi8A1 GLU 150 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1zi8A1 LYS 151 H 0.01 0.45 -0.54 -0.55 8.42 7.79 1zi8A1 LYS 151 HA 0.03 0.17 0.75 -0.75 4.32 4.52 1zi8A1 LYS 151 HB2 0.05 0.16 0.04 -0.04 1.87 2.08 1zi8A1 LYS 151 HB3 0.04 0.00 0.14 -0.04 1.79 1.93 1zi8A1 LYS 151 HG2 0.02 0.05 -0.09 -0.04 1.46 1.40 1zi8A1 LYS 151 HG3 0.03 -0.13 -0.11 -0.04 1.46 1.22 1zi8A1 LYS 151 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1zi8A1 LYS 151 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1zi8A1 LYS 151 HE2 0.04 0.05 0.02 -0.04 2.99 3.07 1zi8A1 LYS 151 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1zi8A1 GLN 152 H 0.02 0.49 -0.27 -0.55 8.47 8.17 1zi8A1 GLN 152 HA 0.11 0.20 0.84 -0.75 4.36 4.76 1zi8A1 GLN 152 HB2 0.13 0.06 0.02 -0.04 2.15 2.32 1zi8A1 GLN 152 HB3 0.36 0.00 0.09 -0.04 2.02 2.44 1zi8A1 GLN 152 HG2 0.10 0.03 -0.24 -0.04 2.40 2.24 1zi8A1 GLN 152 HG3 0.19 -0.03 -0.11 -0.04 2.39 2.40 1zi8A1 GLN 152 HE21 0.07 -0.01 -0.05 -0.04 6.97 6.94 1zi8A1 GLN 152 HE22 0.09 -0.03 -0.12 -0.04 7.69 7.58 1zi8A1 LEU 153 H 0.06 0.18 -0.24 -0.55 8.37 7.83 1zi8A1 LEU 153 HA 0.15 0.12 0.23 -0.75 4.35 4.10 1zi8A1 LEU 153 HB2 0.05 0.03 0.03 -0.04 1.64 1.70 1zi8A1 LEU 153 HB3 0.08 0.05 0.05 -0.04 1.64 1.78 1zi8A1 LEU 153 HG -0.00 -0.02 -0.01 -0.04 1.64 1.56 1zi8A1 LEU 153 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.73 1zi8A1 LEU 153 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.77 1zi8A1 ASN 154 H 0.08 0.08 -0.36 -0.55 8.53 7.78 1zi8A1 ASN 154 HA 0.05 0.12 0.40 -0.75 4.76 4.58 1zi8A1 ASN 154 HB2 0.03 0.04 0.07 -0.04 2.88 2.98 1zi8A1 ASN 154 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 1zi8A1 ASN 154 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.92 1zi8A1 ASN 154 HD22 0.02 0.01 -0.09 -0.04 7.74 7.65 1zi8A1 LYS 155 H 0.15 0.42 -0.41 -0.55 8.42 8.03 1zi8A1 LYS 155 HA 0.01 0.12 0.59 -0.75 4.32 4.28 1zi8A1 LYS 155 HB2 0.19 0.15 0.02 -0.04 1.87 2.19 1zi8A1 LYS 155 HB3 -0.14 0.01 0.05 -0.04 1.79 1.67 1zi8A1 LYS 155 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 1zi8A1 LYS 155 HG3 0.07 -0.11 -0.09 -0.04 1.46 1.29 1zi8A1 LYS 155 HD2 0.11 -0.01 -0.01 -0.04 1.69 1.74 1zi8A1 LYS 155 HD3 -0.07 0.04 -0.02 -0.04 1.68 1.59 1zi8A1 LYS 155 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.95 1zi8A1 LYS 155 HE3 0.04 -0.06 -0.03 -0.04 2.99 2.90 1zi8A1 VAL 156 H 0.14 0.38 -0.29 -0.55 8.24 7.92 1zi8A1 VAL 156 HA 0.07 -0.01 0.38 -0.75 4.13 3.82 1zi8A1 VAL 156 HB 0.07 0.10 0.10 -0.04 2.12 2.36 1zi8A1 VAL 156 HG13 0.01 0.05 -0.13 -0.04 0.97 0.86 1zi8A1 VAL 156 HG23 0.12 -0.05 -0.07 -0.04 0.95 0.90 1zi8A1 PRO 157 HA -0.02 0.13 0.45 -0.51 4.44 4.50 1zi8A1 PRO 157 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 1zi8A1 PRO 157 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.04 1zi8A1 PRO 157 HG2 0.00 0.06 0.01 -0.04 2.03 2.07 1zi8A1 PRO 157 HG3 0.01 -0.03 0.03 -0.04 2.03 2.00 1zi8A1 PRO 157 HD2 0.03 0.19 -0.34 -0.04 3.68 3.52 1zi8A1 PRO 157 HD3 0.03 0.08 0.02 -0.04 3.65 3.74 1zi8A1 GLU 158 H -0.05 0.35 -0.50 -0.55 8.60 7.85 1zi8A1 GLU 158 HA -0.06 0.07 0.61 -0.75 4.29 4.16 1zi8A1 GLU 158 HB2 -0.11 0.09 0.12 -0.04 2.09 2.15 1zi8A1 GLU 158 HB3 -0.10 0.18 0.19 -0.04 1.99 2.22 1zi8A1 GLU 158 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.23 1zi8A1 GLU 158 HG3 -0.04 -0.06 -0.02 -0.04 2.34 2.19 1zi8A1 VAL 159 H -0.09 0.37 -0.23 -0.55 8.24 7.74 1zi8A1 VAL 159 HA -0.12 0.14 0.58 -0.75 4.13 3.97 1zi8A1 VAL 159 HB -0.08 0.07 0.13 -0.04 2.12 2.20 1zi8A1 VAL 159 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.71 1zi8A1 VAL 159 HG23 -0.25 -0.02 -0.15 -0.04 0.95 0.49 1zi8A1 LYS 160 H -0.10 0.19 0.23 -0.55 8.42 8.18 1zi8A1 LYS 160 HA -0.15 0.17 0.82 -0.75 4.32 4.41 1zi8A1 LYS 160 HB2 -0.22 0.03 0.05 -0.04 1.87 1.69 1zi8A1 LYS 160 HB3 -0.27 -0.07 0.14 -0.04 1.79 1.55 1zi8A1 LYS 160 HG2 -0.10 0.00 -0.15 -0.04 1.46 1.18 1zi8A1 LYS 160 HG3 -0.10 0.16 -0.44 -0.04 1.46 1.04 1zi8A1 LYS 160 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 1zi8A1 LYS 160 HD3 -0.08 -0.09 -0.01 -0.04 1.68 1.47 1zi8A1 LYS 160 HE2 -0.05 0.07 0.00 -0.04 2.99 2.97 1zi8A1 LYS 160 HE3 -0.04 -0.12 -0.00 -0.04 2.99 2.79 1zi8A1 HIS 161 H -0.03 0.16 0.12 -0.55 8.41 8.11 1zi8A1 HIS 161 HA -0.01 0.15 0.82 -0.75 4.63 4.83 1zi8A1 HIS 161 HB2 -0.01 -0.08 0.01 -0.04 3.26 3.13 1zi8A1 HIS 161 HB3 -0.02 0.30 0.18 -0.04 3.20 3.62 1zi8A1 HIS 161 HD2 -0.02 -0.10 -0.05 -0.04 6.97 6.76 1zi8A1 HIS 161 HE1 -0.01 -0.09 0.02 -0.04 7.75 7.63 1zi8A1 PRO 162 HA 0.13 0.24 0.45 -0.51 4.44 4.75 1zi8A1 PRO 162 HB2 -0.01 -0.07 0.05 -0.04 2.28 2.21 1zi8A1 PRO 162 HB3 0.22 0.04 0.11 -0.04 2.02 2.34 1zi8A1 PRO 162 HG2 -0.10 0.03 0.14 -0.04 2.03 2.06 1zi8A1 PRO 162 HG3 0.03 0.00 0.12 -0.04 2.03 2.14 1zi8A1 PRO 162 HD2 0.04 0.42 0.37 -0.04 3.68 4.47 1zi8A1 PRO 162 HD3 0.10 0.08 0.30 -0.04 3.65 4.09 1zi8A1 ALA 163 H 0.17 0.69 0.38 -0.55 8.40 9.10 1zi8A1 ALA 163 HA 0.12 0.28 1.00 -0.75 4.34 4.99 1zi8A1 ALA 163 HB3 0.19 -0.02 -0.06 -0.04 1.41 1.48 1zi8A1 LEU 164 H -0.56 0.66 0.48 -0.55 8.37 8.40 1zi8A1 LEU 164 HA -0.38 0.16 0.93 -0.75 4.35 4.30 1zi8A1 LEU 164 HB2 -1.52 0.09 -0.01 -0.04 1.64 0.16 1zi8A1 LEU 164 HB3 -1.21 0.02 0.18 -0.04 1.64 0.59 1zi8A1 LEU 164 HG -0.95 -0.14 -0.40 -0.04 1.64 0.11 1zi8A1 LEU 164 HD13 -0.25 -0.00 -0.10 -0.04 0.93 0.54 1zi8A1 LEU 164 HD23 -0.46 0.00 -0.18 -0.04 0.89 0.21 1zi8A1 PHE 165 H -0.21 0.57 0.29 -0.55 8.34 8.43 1zi8A1 PHE 165 HA -0.35 0.21 1.15 -0.75 4.62 4.88 1zi8A1 PHE 165 HB2 -0.09 0.09 0.20 -0.04 3.15 3.31 1zi8A1 PHE 165 HB3 -0.18 -0.11 -0.01 -0.04 3.06 2.72 1zi8A1 PHE 165 HD2 0.02 0.05 -0.10 -0.04 7.28 7.21 1zi8A1 PHE 165 HE2 0.09 0.10 -0.15 -0.04 7.38 7.38 1zi8A1 PHE 165 HZ 0.23 0.03 -0.30 -0.04 7.32 7.24 1zi8A1 HIS 166 H -0.33 0.61 0.44 -0.55 8.41 8.59 1zi8A1 HIS 166 HA 0.16 0.21 0.93 -0.75 4.63 5.18 1zi8A1 HIS 166 HB2 -0.53 -0.16 0.26 -0.04 3.26 2.80 1zi8A1 HIS 166 HB3 -0.00 -0.02 0.03 -0.04 3.20 3.16 1zi8A1 HIS 166 HD2 -1.66 -0.06 -0.13 -0.04 6.97 5.07 1zi8A1 HIS 166 HE1 -0.03 0.05 -0.07 -0.04 7.75 7.65 1zi8A1 MET 167 H 0.09 0.80 0.38 -0.55 8.47 9.19 1zi8A1 MET 167 HA 0.18 -0.00 1.05 -0.75 4.52 5.00 1zi8A1 MET 167 HB2 -1.18 0.11 0.05 -0.04 2.15 1.09 1zi8A1 MET 167 HB3 -0.26 0.06 -0.06 -0.04 2.03 1.73 1zi8A1 MET 167 HG2 -0.55 0.00 -0.35 -0.04 2.63 1.69 1zi8A1 MET 167 HG3 -1.28 0.06 -0.15 -0.04 2.56 1.15 1zi8A1 MET 167 HE3 -0.13 0.04 -0.12 -0.04 2.10 1.84 1zi8A1 GLY 168 H 0.40 0.07 0.15 -0.55 8.43 8.50 1zi8A1 GLY 168 HA2 0.25 0.10 0.85 -0.51 4.01 4.69 1zi8A1 GLY 168 HA3 0.32 0.04 0.23 -0.51 4.01 4.08 1zi8A1 GLY 169 H 0.19 0.65 0.24 -0.55 8.43 8.97 1zi8A1 GLY 169 HA2 0.28 0.09 0.35 -0.51 4.01 4.22 1zi8A1 GLY 169 HA3 0.15 -0.00 0.22 -0.51 4.01 3.87 1zi8A1 GLN 170 H 0.12 0.58 -0.26 -0.55 8.47 8.37 1zi8A1 GLN 170 HA -0.00 0.21 0.68 -0.75 4.36 4.49 1zi8A1 GLN 170 HB2 0.09 -0.10 -0.48 -0.04 2.15 1.61 1zi8A1 GLN 170 HB3 0.14 -0.03 0.04 -0.04 2.02 2.12 1zi8A1 GLN 170 HG2 0.07 0.07 -0.13 -0.04 2.40 2.37 1zi8A1 GLN 170 HG3 0.06 0.07 -0.31 -0.04 2.39 2.16 1zi8A1 GLN 170 HE21 0.02 -0.04 0.00 -0.04 6.97 6.92 1zi8A1 GLN 170 HE22 0.03 0.33 0.13 -0.04 7.69 8.14 1zi8A1 ASP 171 H 0.11 0.56 -0.29 -0.55 8.40 8.24 1zi8A1 ASP 171 HA 0.20 -0.05 0.78 -0.75 4.63 4.80 1zi8A1 ASP 171 HB2 0.29 -0.07 -0.10 -0.04 2.71 2.79 1zi8A1 ASP 171 HB3 0.27 0.25 0.20 -0.04 2.70 3.39 1zi8A1 HIS 172 H 0.19 0.19 0.13 -0.55 8.41 8.38 1zi8A1 HIS 172 HA 0.07 0.19 0.21 -0.75 4.63 4.35 1zi8A1 HIS 172 HB2 -0.05 -0.00 0.09 -0.04 3.26 3.25 1zi8A1 HIS 172 HB3 -0.04 0.04 0.11 -0.04 3.20 3.26 1zi8A1 HIS 172 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.88 1zi8A1 HIS 172 HE1 0.03 0.04 -0.03 -0.04 7.75 7.74 1zi8A1 PHE 173 H 0.21 -0.02 -0.33 -0.55 8.34 7.65 1zi8A1 PHE 173 HA 0.08 0.15 0.70 -0.75 4.62 4.80 1zi8A1 PHE 173 HB2 0.12 -0.04 -0.05 -0.04 3.15 3.14 1zi8A1 PHE 173 HB3 0.13 -0.03 -0.00 -0.04 3.06 3.12 1zi8A1 PHE 173 HD2 -0.15 -0.03 0.04 -0.04 7.28 7.10 1zi8A1 PHE 173 HE2 -0.10 0.01 0.01 -0.04 7.38 7.26 1zi8A1 PHE 173 HZ 0.22 0.02 0.00 -0.04 7.32 7.53 1zi8A1 VAL 174 H 0.18 0.58 -0.32 -0.55 8.24 8.13 1zi8A1 VAL 174 HA 0.15 0.09 0.73 -0.75 4.13 4.34 1zi8A1 VAL 174 HB 0.30 0.08 0.14 -0.04 2.12 2.60 1zi8A1 VAL 174 HG13 0.27 -0.02 -0.11 -0.04 0.97 1.07 1zi8A1 VAL 174 HG23 0.25 -0.05 -0.21 -0.04 0.95 0.90 1zi8A1 PRO 175 HA -0.07 0.14 0.43 -0.51 4.44 4.43 1zi8A1 PRO 175 HB2 0.03 -0.00 0.07 -0.04 2.28 2.34 1zi8A1 PRO 175 HB3 0.09 0.08 0.09 -0.04 2.02 2.24 1zi8A1 PRO 175 HG2 0.03 -0.09 0.01 -0.04 2.03 1.94 1zi8A1 PRO 175 HG3 0.05 0.12 0.03 -0.04 2.03 2.19 1zi8A1 PRO 175 HD2 0.08 0.08 -0.05 -0.04 3.68 3.75 1zi8A1 PRO 175 HD3 0.09 0.32 -0.52 -0.04 3.65 3.50 1zi8A1 ALA 176 H -0.04 0.16 0.14 -0.55 8.40 8.12 1zi8A1 ALA 176 HA -0.15 0.07 0.31 -0.75 4.34 3.82 1zi8A1 ALA 176 HB3 -0.06 0.03 0.11 -0.04 1.41 1.44 1zi8A1 PRO 177 HA -0.06 0.09 0.47 -0.51 4.44 4.43 1zi8A1 PRO 177 HB2 -0.02 0.06 -0.08 -0.04 2.28 2.20 1zi8A1 PRO 177 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 1zi8A1 PRO 177 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.95 1zi8A1 PRO 177 HG3 -0.01 0.09 0.01 -0.04 2.03 2.08 1zi8A1 PRO 177 HD2 -0.01 -0.06 -0.25 -0.04 3.68 3.31 1zi8A1 PRO 177 HD3 -0.02 0.14 0.06 -0.04 3.65 3.79 1zi8A1 SER 178 H -0.02 0.21 -0.23 -0.55 8.46 7.87 1zi8A1 SER 178 HA -0.02 0.05 0.52 -0.75 4.49 4.29 1zi8A1 SER 178 HB2 0.04 0.14 -0.02 -0.04 3.95 4.06 1zi8A1 SER 178 HB3 0.04 -0.11 -0.00 -0.04 3.93 3.82 1zi8A1 ARG 179 H -0.10 0.63 -0.25 -0.55 8.46 8.19 1zi8A1 ARG 179 HA -0.11 -0.03 0.25 -0.75 4.34 3.70 1zi8A1 ARG 179 HB2 -0.42 0.09 -0.06 -0.04 1.90 1.47 1zi8A1 ARG 179 HB3 -0.35 0.11 0.06 -0.04 1.80 1.57 1zi8A1 ARG 179 HG2 -0.83 0.03 -0.30 -0.04 1.67 0.52 1zi8A1 ARG 179 HG3 -2.52 -0.06 -0.06 -0.04 1.67 -1.01 1zi8A1 ARG 179 HD2 -0.84 0.01 -0.07 -0.04 3.22 2.28 1zi8A1 ARG 179 HD3 -0.53 -0.00 -0.04 -0.04 3.22 2.61 1zi8A1 GLN 180 H -0.17 0.52 -0.22 -0.55 8.47 8.06 1zi8A1 GLN 180 HA -0.19 0.03 0.36 -0.75 4.36 3.81 1zi8A1 GLN 180 HB2 -0.13 0.01 0.10 -0.04 2.15 2.08 1zi8A1 GLN 180 HB3 -0.09 0.11 0.16 -0.04 2.02 2.16 1zi8A1 GLN 180 HG2 -0.07 -0.01 -0.02 -0.04 2.40 2.26 1zi8A1 GLN 180 HG3 -0.06 0.01 -0.20 -0.04 2.39 2.09 1zi8A1 GLN 180 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.84 1zi8A1 GLN 180 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.54 1zi8A1 LEU 181 H -0.07 0.46 -0.13 -0.55 8.37 8.09 1zi8A1 LEU 181 HA -0.03 0.04 0.41 -0.75 4.35 4.01 1zi8A1 LEU 181 HB2 -0.04 0.04 0.20 -0.04 1.64 1.80 1zi8A1 LEU 181 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.62 1zi8A1 LEU 181 HG -0.03 0.10 0.10 -0.04 1.64 1.77 1zi8A1 LEU 181 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1zi8A1 LEU 181 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1zi8A1 ILE 182 H -0.07 0.57 -0.16 -0.55 8.25 8.04 1zi8A1 ILE 182 HA -0.24 0.02 0.39 -0.75 4.18 3.60 1zi8A1 ILE 182 HB 0.04 0.09 0.05 -0.04 1.89 2.03 1zi8A1 ILE 182 HG12 -0.32 -0.02 -0.28 -0.04 1.49 0.83 1zi8A1 ILE 182 HG13 -0.11 0.04 -0.05 -0.04 1.21 1.06 1zi8A1 ILE 182 HG23 -0.88 -0.00 -0.22 -0.04 0.93 -0.21 1zi8A1 ILE 182 HD13 -0.01 -0.07 -0.18 -0.04 0.88 0.58 1zi8A1 THR 183 H -0.04 0.65 -0.12 -0.55 8.28 8.23 1zi8A1 THR 183 HA 0.12 0.02 0.38 -0.75 4.39 4.15 1zi8A1 THR 183 HB -0.10 0.07 0.17 -0.04 4.32 4.42 1zi8A1 THR 183 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.11 1zi8A1 GLU 184 H -0.02 0.60 -0.13 -0.55 8.60 8.50 1zi8A1 GLU 184 HA 0.02 0.03 0.35 -0.75 4.29 3.93 1zi8A1 GLU 184 HB2 -0.01 0.06 0.15 -0.04 2.09 2.25 1zi8A1 GLU 184 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.92 1zi8A1 GLU 184 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1zi8A1 GLU 184 HG3 -0.03 0.07 0.09 -0.04 2.34 2.42 1zi8A1 GLY 185 H 0.03 0.58 -0.10 -0.55 8.43 8.39 1zi8A1 GLY 185 HA2 0.08 0.03 0.41 -0.51 4.01 4.02 1zi8A1 GLY 185 HA3 0.11 -0.01 0.31 -0.51 4.01 3.91 1zi8A1 PHE 186 H 0.28 0.71 -0.00 -0.55 8.34 8.77 1zi8A1 PHE 186 HA 0.02 0.02 0.52 -0.75 4.62 4.43 1zi8A1 PHE 186 HB2 0.01 0.16 0.07 -0.04 3.15 3.36 1zi8A1 PHE 186 HB3 0.01 -0.00 -0.15 -0.04 3.06 2.88 1zi8A1 PHE 186 HD2 -0.08 -0.02 -0.16 -0.04 7.28 6.98 1zi8A1 PHE 186 HE2 -0.72 -0.04 -0.12 -0.04 7.38 6.46 1zi8A1 PHE 186 HZ -1.30 -0.09 -0.11 -0.04 7.32 5.77 1zi8A1 GLY 187 H 0.15 0.36 -0.45 -0.55 8.43 7.95 1zi8A1 GLY 187 HA2 0.09 0.02 0.29 -0.51 4.01 3.91 1zi8A1 GLY 187 HA3 0.08 0.01 0.29 -0.51 4.01 3.88 1zi8A1 ALA 188 H 0.08 0.37 -0.62 -0.55 8.40 7.68 1zi8A1 ALA 188 HA 0.03 0.04 0.51 -0.75 4.34 4.17 1zi8A1 ALA 188 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 1zi8A1 ASN 189 H 0.04 0.56 -0.22 -0.55 8.53 8.36 1zi8A1 ASN 189 HA 0.00 0.18 0.91 -0.75 4.76 5.09 1zi8A1 ASN 189 HB2 -0.01 -0.01 -0.11 -0.04 2.88 2.71 1zi8A1 ASN 189 HB3 -0.03 -0.01 0.20 -0.04 2.79 2.90 1zi8A1 ASN 189 HD21 -0.05 0.46 0.11 -0.04 7.03 7.50 1zi8A1 ASN 189 HD22 -0.04 0.27 0.09 -0.04 7.74 8.01 1zi8A1 PRO 190 HA 0.03 0.16 0.40 -0.51 4.44 4.51 1zi8A1 PRO 190 HB2 0.02 0.02 -0.02 -0.04 2.28 2.25 1zi8A1 PRO 190 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1zi8A1 PRO 190 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 1zi8A1 PRO 190 HG3 0.02 0.05 0.02 -0.04 2.03 2.07 1zi8A1 PRO 190 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 1zi8A1 PRO 190 HD3 0.01 0.30 0.13 -0.04 3.65 4.05 1zi8A1 LEU 191 H 0.00 0.09 -0.42 -0.55 8.37 7.49 1zi8A1 LEU 191 HA 0.05 0.07 0.53 -0.75 4.35 4.24 1zi8A1 LEU 191 HB2 -0.01 0.09 -0.13 -0.04 1.64 1.55 1zi8A1 LEU 191 HB3 0.02 -0.01 -0.31 -0.04 1.64 1.31 1zi8A1 LEU 191 HG -0.01 -0.09 -0.10 -0.04 1.64 1.41 1zi8A1 LEU 191 HD13 -0.07 0.05 -0.31 -0.04 0.93 0.56 1zi8A1 LEU 191 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1zi8A1 LEU 192 H 0.01 0.56 -0.14 -0.55 8.37 8.25 1zi8A1 LEU 192 HA 0.05 0.26 0.93 -0.75 4.35 4.83 1zi8A1 LEU 192 HB2 -0.06 0.29 0.18 -0.04 1.64 2.01 1zi8A1 LEU 192 HB3 -0.14 -0.14 -0.04 -0.04 1.64 1.28 1zi8A1 LEU 192 HG -0.09 -0.01 -0.07 -0.04 1.64 1.43 1zi8A1 LEU 192 HD13 -0.59 -0.01 0.05 -0.04 0.93 0.34 1zi8A1 LEU 192 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1zi8A1 GLN 193 H 0.06 0.56 0.45 -0.55 8.47 8.99 1zi8A1 GLN 193 HA -0.03 0.23 0.86 -0.75 4.36 4.67 1zi8A1 GLN 193 HB2 -0.19 -0.11 0.16 -0.04 2.15 1.98 1zi8A1 GLN 193 HB3 -0.30 -0.09 0.01 -0.04 2.02 1.61 1zi8A1 GLN 193 HG2 -0.03 0.07 -0.04 -0.04 2.40 2.36 1zi8A1 GLN 193 HG3 0.02 0.11 -0.32 -0.04 2.39 2.16 1zi8A1 GLN 193 HE21 0.21 -0.02 -0.06 -0.04 6.97 7.06 1zi8A1 GLN 193 HE22 0.20 0.10 -0.10 -0.04 7.69 7.85 1zi8A1 VAL 194 H -0.09 0.32 0.09 -0.55 8.24 8.01 1zi8A1 VAL 194 HA -0.13 0.23 0.80 -0.75 4.13 4.27 1zi8A1 VAL 194 HB 0.13 0.06 -0.06 -0.04 2.12 2.21 1zi8A1 VAL 194 HG13 0.11 0.01 -0.07 -0.04 0.97 0.98 1zi8A1 VAL 194 HG23 -0.68 -0.04 -0.19 -0.04 0.95 0.00 1zi8A1 HIS 195 H -0.20 0.61 0.34 -0.55 8.41 8.62 1zi8A1 HIS 195 HA -0.16 0.21 0.93 -0.75 4.63 4.86 1zi8A1 HIS 195 HB2 0.01 -0.08 0.13 -0.04 3.26 3.28 1zi8A1 HIS 195 HB3 -0.45 -0.01 -0.03 -0.04 3.20 2.67 1zi8A1 HIS 195 HD2 -0.06 -0.01 -0.11 -0.04 6.97 6.75 1zi8A1 HIS 195 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 1zi8A1 TRP 196 H 0.05 0.26 0.18 -0.55 7.97 7.91 1zi8A1 TRP 196 HA 0.08 0.24 0.93 -0.75 4.62 5.11 1zi8A1 TRP 196 HB2 -0.05 0.01 0.08 -0.04 3.23 3.23 1zi8A1 TRP 196 HB3 -0.01 -0.02 -0.10 -0.04 3.23 3.06 1zi8A1 TRP 196 HD1 -0.04 0.04 -0.03 -0.04 7.22 7.16 1zi8A1 TRP 196 HE1 -0.07 0.10 -0.12 -0.04 10.20 10.06 1zi8A1 TRP 196 HE3 0.04 -0.00 -0.30 -0.04 7.59 7.28 1zi8A1 TRP 196 HZ2 -0.18 0.03 -0.12 -0.04 7.44 7.13 1zi8A1 TRP 196 HZ3 0.01 0.04 -0.10 -0.04 7.13 7.05 1zi8A1 TRP 196 HH2 -0.11 -0.04 -0.10 -0.04 7.19 6.89 1zi8A1 TYR 197 H 0.29 0.69 0.36 -0.55 8.29 9.09 1zi8A1 TYR 197 HA -0.04 0.14 0.75 -0.75 4.56 4.66 1zi8A1 TYR 197 HB2 -0.43 -0.03 0.20 -0.04 3.06 2.76 1zi8A1 TYR 197 HB3 -0.39 -0.07 0.05 -0.04 2.98 2.52 1zi8A1 TYR 197 HD2 -0.06 0.11 -0.01 -0.04 7.15 7.14 1zi8A1 TYR 197 HE2 0.07 -0.00 -0.04 -0.04 6.85 6.83 1zi8A1 GLU 198 H 0.01 0.27 0.18 -0.55 8.60 8.52 1zi8A1 GLU 198 HA 0.08 0.03 -0.03 -0.75 4.29 3.61 1zi8A1 GLU 198 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1zi8A1 GLU 198 HB3 0.02 0.06 0.07 -0.04 1.99 2.09 1zi8A1 GLU 198 HG2 0.03 0.06 0.08 -0.04 2.34 2.47 1zi8A1 GLU 198 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 1zi8A1 GLU 199 H -0.01 0.03 -0.23 -0.55 8.60 7.85 1zi8A1 GLU 199 HA 0.01 0.29 0.91 -0.75 4.29 4.74 1zi8A1 GLU 199 HB2 -0.04 -0.07 0.02 -0.04 2.09 1.96 1zi8A1 GLU 199 HB3 -0.02 0.05 0.17 -0.04 1.99 2.15 1zi8A1 GLU 199 HG2 -0.01 -0.08 -0.04 -0.04 2.34 2.18 1zi8A1 GLU 199 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.31 1zi8A1 ALA 200 H -0.00 0.39 -0.19 -0.55 8.40 8.06 1zi8A1 ALA 200 HA -0.03 0.27 0.95 -0.75 4.34 4.78 1zi8A1 ALA 200 HB3 -0.36 -0.00 -0.01 -0.04 1.41 0.99 1zi8A1 GLY 201 H 0.09 0.29 0.04 -0.55 8.43 8.29 1zi8A1 GLY 201 HA2 0.17 0.01 0.26 -0.51 4.01 3.94 1zi8A1 GLY 201 HA3 0.14 0.13 0.22 -0.51 4.01 4.00 1zi8A1 HIS 202 H 0.24 0.16 0.13 -0.55 8.41 8.39 1zi8A1 HIS 202 HA -0.15 0.03 0.54 -0.75 4.63 4.30 1zi8A1 HIS 202 HB2 0.23 -0.05 0.16 -0.04 3.26 3.56 1zi8A1 HIS 202 HB3 0.09 0.06 0.02 -0.04 3.20 3.33 1zi8A1 HIS 202 HD2 0.09 0.02 -0.06 -0.04 6.97 6.96 1zi8A1 HIS 202 HE1 -0.13 0.23 0.10 -0.04 7.75 7.90 1zi8A1 SER 203 H -2.18 0.14 0.15 -0.55 8.46 6.01 1zi8A1 SER 203 HA -1.08 -0.02 0.26 -0.75 4.49 2.90 1zi8A1 SER 203 HB2 -0.16 0.15 -0.17 -0.04 3.95 3.73 1zi8A1 SER 203 HB3 -0.28 -0.04 0.17 -0.04 3.93 3.74 1zi8A1 PHE 204 H -0.66 0.14 -0.30 -0.55 8.34 6.97 1zi8A1 PHE 204 HA -0.09 0.34 -0.26 -0.75 4.62 3.86 1zi8A1 PHE 204 HB2 -0.11 -0.05 0.09 -0.04 3.15 3.04 1zi8A1 PHE 204 HB3 -0.09 0.12 -0.08 -0.04 3.06 2.97 1zi8A1 PHE 204 HD2 -0.05 0.17 -0.30 -0.04 7.28 7.07 1zi8A1 PHE 204 HE2 -0.11 0.05 -0.40 -0.04 7.38 6.88 1zi8A1 PHE 204 HZ -0.71 0.03 -0.17 -0.04 7.32 6.44 1zi8A1 ALA 205 H -0.21 -0.03 -0.49 -0.55 8.40 7.13 1zi8A1 ALA 205 HA 0.14 0.19 0.69 -0.75 4.34 4.61 1zi8A1 ALA 205 HB3 -0.15 0.02 0.00 -0.04 1.41 1.23 1zi8A1 ARG 206 H -0.14 0.42 -0.27 -0.55 8.46 7.92 1zi8A1 ARG 206 HA -0.30 0.16 0.80 -0.75 4.34 4.25 1zi8A1 ARG 206 HB2 -1.18 -0.02 -0.03 -0.04 1.90 0.63 1zi8A1 ARG 206 HB3 -0.43 0.08 0.13 -0.04 1.80 1.54 1zi8A1 ARG 206 HG2 -0.33 -0.16 -0.29 -0.04 1.67 0.85 1zi8A1 ARG 206 HG3 -0.39 0.05 -0.03 -0.04 1.67 1.25 1zi8A1 ARG 206 HD2 -0.32 -0.01 -0.05 -0.04 3.22 2.80 1zi8A1 ARG 206 HD3 -1.01 -0.00 -0.03 -0.04 3.22 2.13 1zi8A1 THR 207 H -0.29 0.21 0.09 -0.55 8.28 7.74 1zi8A1 THR 207 HA -1.85 0.08 0.04 -0.75 4.39 1.91 1zi8A1 THR 207 HB -0.51 0.06 0.00 -0.04 4.32 3.83 1zi8A1 THR 207 HG23 -0.41 0.02 0.00 -0.04 1.22 0.79 1zi8A1 GLY 208 H -0.24 -0.02 -0.23 -0.55 8.43 7.39 1zi8A1 GLY 208 HA2 -0.15 0.22 0.61 -0.51 4.01 4.18 1zi8A1 GLY 208 HA3 -0.15 -0.05 0.27 -0.51 4.01 3.57 1zi8A1 SER 209 H -0.17 0.52 -0.32 -0.55 8.46 7.94 1zi8A1 SER 209 HA -0.11 0.07 0.57 -0.75 4.49 4.26 1zi8A1 SER 209 HB2 -0.20 -0.09 0.09 -0.04 3.95 3.71 1zi8A1 SER 209 HB3 -0.06 0.22 0.08 -0.04 3.93 4.13 1zi8A1 SER 210 H -0.03 0.13 0.16 -0.55 8.46 8.18 1zi8A1 SER 210 HA 0.01 0.16 0.46 -0.75 4.49 4.37 1zi8A1 SER 210 HB2 0.02 0.05 0.09 -0.04 3.95 4.06 1zi8A1 SER 210 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1zi8A1 GLY 211 H 0.00 -0.06 -0.37 -0.55 8.43 7.46 1zi8A1 GLY 211 HA2 0.05 0.12 0.51 -0.51 4.01 4.18 1zi8A1 GLY 211 HA3 0.03 0.10 0.16 -0.51 4.01 3.79 1zi8A1 TYR 212 H 0.12 0.44 -0.46 -0.55 8.29 7.84 1zi8A1 TYR 212 HA -0.01 -0.02 0.22 -0.75 4.56 4.00 1zi8A1 TYR 212 HB2 -0.07 0.16 0.02 -0.04 3.06 3.13 1zi8A1 TYR 212 HB3 -0.03 0.03 0.00 -0.04 2.98 2.94 1zi8A1 TYR 212 HD2 -0.04 -0.01 -0.37 -0.04 7.15 6.69 1zi8A1 TYR 212 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.63 1zi8A1 VAL 213 H -0.35 0.56 0.21 -0.55 8.24 8.12 1zi8A1 VAL 213 HA -0.27 0.19 0.76 -0.75 4.13 4.06 1zi8A1 VAL 213 HB -0.19 -0.13 0.18 -0.04 2.12 1.94 1zi8A1 VAL 213 HG13 -0.14 -0.06 -0.04 -0.04 0.97 0.69 1zi8A1 VAL 213 HG23 -0.06 0.13 -0.09 -0.04 0.95 0.89 1zi8A1 ALA 214 H -0.42 0.27 0.06 -0.55 8.40 7.76 1zi8A1 ALA 214 HA -0.54 0.09 0.25 -0.75 4.34 3.39 1zi8A1 ALA 214 HB3 -0.02 0.04 0.07 -0.04 1.41 1.47 1zi8A1 SER 215 H -0.13 0.11 -0.12 -0.55 8.46 7.77 1zi8A1 SER 215 HA -0.04 0.14 0.43 -0.75 4.49 4.26 1zi8A1 SER 215 HB2 -0.03 0.07 0.03 -0.04 3.95 3.98 1zi8A1 SER 215 HB3 -0.04 0.05 0.08 -0.04 3.93 3.98 1zi8A1 ALA 216 H -0.16 0.10 -0.23 -0.55 8.40 7.56 1zi8A1 ALA 216 HA -0.08 0.09 0.48 -0.75 4.34 4.08 1zi8A1 ALA 216 HB3 -0.61 0.01 -0.00 -0.04 1.41 0.77 1zi8A1 ALA 217 H -0.09 0.74 -0.05 -0.55 8.40 8.46 1zi8A1 ALA 217 HA 0.22 -0.06 0.36 -0.75 4.34 4.11 1zi8A1 ALA 217 HB3 0.04 0.08 0.07 -0.04 1.41 1.56 1zi8A1 ALA 218 H -0.02 0.58 -0.21 -0.55 8.40 8.21 1zi8A1 ALA 218 HA 0.03 0.04 0.35 -0.75 4.34 4.01 1zi8A1 ALA 218 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1zi8A1 LEU 219 H 0.01 0.47 -0.12 -0.55 8.37 8.18 1zi8A1 LEU 219 HA 0.05 0.06 0.40 -0.75 4.35 4.11 1zi8A1 LEU 219 HB2 0.06 0.03 0.12 -0.04 1.64 1.81 1zi8A1 LEU 219 HB3 0.13 -0.00 0.17 -0.04 1.64 1.89 1zi8A1 LEU 219 HG 0.14 -0.01 -0.22 -0.04 1.64 1.51 1zi8A1 LEU 219 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1zi8A1 LEU 219 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 1zi8A1 ALA 220 H -0.11 0.66 -0.09 -0.55 8.40 8.31 1zi8A1 ALA 220 HA -0.25 0.04 0.44 -0.75 4.34 3.81 1zi8A1 ALA 220 HB3 -0.72 -0.02 0.04 -0.04 1.41 0.68 1zi8A1 ASN 221 H 0.01 0.68 -0.16 -0.55 8.53 8.51 1zi8A1 ASN 221 HA 0.31 -0.01 0.39 -0.75 4.76 4.70 1zi8A1 ASN 221 HB2 0.07 0.10 0.12 -0.04 2.88 3.13 1zi8A1 ASN 221 HB3 0.34 -0.01 -0.06 -0.04 2.79 3.02 1zi8A1 ASN 221 HD21 -0.47 -0.06 -0.03 -0.04 7.03 6.43 1zi8A1 ASN 221 HD22 -0.27 0.00 -0.08 -0.04 7.74 7.35 1zi8A1 GLU 222 H 0.11 0.63 -0.10 -0.55 8.60 8.69 1zi8A1 GLU 222 HA 0.19 0.05 0.64 -0.75 4.29 4.41 1zi8A1 GLU 222 HB2 0.10 -0.02 0.08 -0.04 2.09 2.22 1zi8A1 GLU 222 HB3 0.11 0.02 0.12 -0.04 1.99 2.20 1zi8A1 GLU 222 HG2 0.07 0.16 0.19 -0.04 2.34 2.73 1zi8A1 GLU 222 HG3 0.08 -0.02 -0.11 -0.04 2.34 2.25 1zi8A1 ARG 223 H 0.09 0.48 -0.23 -0.55 8.46 8.25 1zi8A1 ARG 223 HA 0.12 0.05 0.43 -0.75 4.34 4.19 1zi8A1 ARG 223 HB2 0.18 0.09 0.14 -0.04 1.90 2.26 1zi8A1 ARG 223 HB3 0.17 -0.03 -0.05 -0.04 1.80 1.85 1zi8A1 ARG 223 HG2 0.03 -0.01 -0.00 -0.04 1.67 1.65 1zi8A1 ARG 223 HG3 0.04 0.06 0.04 -0.04 1.67 1.77 1zi8A1 ARG 223 HD2 -0.01 -0.04 -0.16 -0.04 3.22 2.97 1zi8A1 ARG 223 HD3 -0.38 -0.03 -0.06 -0.04 3.22 2.71 1zi8A1 THR 224 H 0.20 0.55 -0.11 -0.55 8.28 8.37 1zi8A1 THR 224 HA 0.16 0.03 0.44 -0.75 4.39 4.26 1zi8A1 THR 224 HB 0.45 0.16 0.16 -0.04 4.32 5.05 1zi8A1 THR 224 HG23 0.27 -0.01 -0.17 -0.04 1.22 1.27 1zi8A1 LEU 225 H 0.22 0.50 -0.20 -0.55 8.37 8.34 1zi8A1 LEU 225 HA 0.02 0.04 0.33 -0.75 4.35 3.98 1zi8A1 LEU 225 HB2 0.14 0.04 0.15 -0.04 1.64 1.93 1zi8A1 LEU 225 HB3 0.08 0.02 0.03 -0.04 1.64 1.73 1zi8A1 LEU 225 HG 0.24 0.12 0.06 -0.04 1.64 2.02 1zi8A1 LEU 225 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.98 1zi8A1 LEU 225 HD23 -0.48 -0.00 -0.08 -0.04 0.89 0.28 1zi8A1 ASP 226 H 0.14 0.62 -0.10 -0.55 8.40 8.51 1zi8A1 ASP 226 HA 0.10 0.01 0.39 -0.75 4.63 4.38 1zi8A1 ASP 226 HB2 0.14 0.08 0.12 -0.04 2.71 3.02 1zi8A1 ASP 226 HB3 0.11 -0.03 -0.03 -0.04 2.70 2.71 1zi8A1 PHE 227 H 0.27 0.42 -0.37 -0.55 8.34 8.11 1zi8A1 PHE 227 HA 0.03 0.03 0.46 -0.75 4.62 4.39 1zi8A1 PHE 227 HB2 0.04 0.01 0.09 -0.04 3.15 3.25 1zi8A1 PHE 227 HB3 0.02 0.12 0.12 -0.04 3.06 3.28 1zi8A1 PHE 227 HD2 -0.01 -0.00 -0.12 -0.04 7.28 7.10 1zi8A1 PHE 227 HE2 -0.04 -0.00 -0.14 -0.04 7.38 7.15 1zi8A1 PHE 227 HZ -0.04 0.01 -0.56 -0.04 7.32 6.69 1zi8A1 LEU 228 H 0.13 0.34 -0.26 -0.55 8.37 8.04 1zi8A1 LEU 228 HA -0.08 0.12 0.57 -0.75 4.35 4.20 1zi8A1 LEU 228 HB2 -0.09 0.07 0.02 -0.04 1.64 1.60 1zi8A1 LEU 228 HB3 -0.17 -0.06 -0.05 -0.04 1.64 1.32 1zi8A1 LEU 228 HG 0.11 0.17 -0.08 -0.04 1.64 1.79 1zi8A1 LEU 228 HD13 -0.37 -0.04 -0.18 -0.04 0.93 0.30 1zi8A1 LEU 228 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 1zi8A1 VAL 229 H 0.08 0.32 -0.22 -0.55 8.24 7.87 1zi8A1 VAL 229 HA 0.12 0.00 0.25 -0.75 4.13 3.75 1zi8A1 VAL 229 HB 0.09 0.12 0.12 -0.04 2.12 2.41 1zi8A1 VAL 229 HG13 0.04 0.05 0.03 -0.04 0.97 1.05 1zi8A1 VAL 229 HG23 0.00 -0.02 0.04 -0.04 0.95 0.94 1zi8A1 PRO 230 HA -0.02 0.02 0.34 -0.51 4.44 4.28 1zi8A1 PRO 230 HB2 -0.08 0.05 -0.05 -0.04 2.28 2.16 1zi8A1 PRO 230 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.98 1zi8A1 PRO 230 HG2 -0.08 0.05 0.02 -0.04 2.03 1.97 1zi8A1 PRO 230 HG3 -0.02 -0.04 0.01 -0.04 2.03 1.93 1zi8A1 PRO 230 HD2 -0.08 0.29 -0.49 -0.04 3.68 3.36 1zi8A1 PRO 230 HD3 0.00 0.19 -0.09 -0.04 3.65 3.71 1zi8A1 LEU 231 H 0.01 0.58 -0.36 -0.55 8.37 8.06 1zi8A1 LEU 231 HA -0.01 0.01 0.47 -0.75 4.35 4.07 1zi8A1 LEU 231 HB2 0.13 0.09 -0.05 -0.04 1.64 1.77 1zi8A1 LEU 231 HB3 0.04 -0.16 -0.03 -0.04 1.64 1.46 1zi8A1 LEU 231 HG -0.05 0.12 0.01 -0.04 1.64 1.68 1zi8A1 LEU 231 HD13 -0.00 -0.05 -0.17 -0.04 0.93 0.67 1zi8A1 LEU 231 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.66 1zi8A1 GLN 232 H -0.00 0.54 -0.28 -0.55 8.47 8.18 1zi8A1 GLN 232 HA -0.07 0.00 0.45 -0.75 4.36 3.99 1zi8A1 GLN 232 HB2 -0.05 0.06 0.07 -0.04 2.15 2.18 1zi8A1 GLN 232 HB3 -0.09 -0.00 0.06 -0.04 2.02 1.95 1zi8A1 GLN 232 HG2 -0.29 0.01 0.04 -0.04 2.40 2.12 1zi8A1 GLN 232 HG3 -0.09 0.01 0.08 -0.04 2.39 2.35 1zi8A1 GLN 232 HE21 -0.17 -0.06 0.04 -0.04 6.97 6.74 1zi8A1 GLN 232 HE22 -0.41 0.07 0.03 -0.04 7.69 7.33 1zi8A1 SER 233 H -0.05 0.12 0.09 -0.55 8.46 8.07 1zi8A1 SER 233 HA -0.02 0.19 0.31 -0.75 4.49 4.22 1zi8A1 SER 233 HB2 -0.03 0.00 0.09 -0.04 3.95 3.97 1zi8A1 SER 233 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91