============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 11 0.840 87.519 8.491 44.158 -99.200 -91.000 TYR 16 0.840 95.599 14.969 42.763 -99.200 -91.000 PHE 17 1.000 87.968 15.954 46.610 -99.200 -91.000 TYR 21 0.840 84.876 26.103 55.134 -99.200 -91.000 PHE 29 1.000 79.043 24.819 48.447 -99.200 -91.000 PHE 33 1.000 91.296 24.922 45.530 -99.200 -91.000 PHE 40 1.000 84.337 30.019 43.986 -99.200 -91.000 TRP 41 1.040 81.633 25.679 37.890 -99.200 -91.000 TRP6 41 1.020 80.583 23.663 38.540 -99.200 -91.000 TYR 46 0.840 68.953 29.990 42.743 -99.200 -91.000 HIS 55 0.900 78.732 16.027 43.597 -99.200 -91.000 PHE 58 1.000 76.062 30.263 48.157 -99.200 -91.000 PHE 66 1.000 74.485 35.345 45.906 -99.200 -91.000 HIS 76 0.900 79.795 24.047 26.602 -99.200 -91.000 TYR 77 0.840 85.067 23.077 33.195 -99.200 -91.000 TYR 88 0.840 80.185 40.688 42.481 -99.200 -91.000 PHE 114 1.000 81.157 19.218 36.139 -99.200 -91.000 TYR 116 0.840 77.741 8.313 38.945 -99.200 -91.000 PHE 119 1.000 85.420 17.673 41.250 -99.200 -91.000 TYR 127 0.840 98.038 34.122 32.858 -99.200 -91.000 TYR 134 0.840 78.549 40.239 31.873 -99.200 -91.000 PHE 139 1.000 96.885 33.706 42.984 -99.200 -91.000 HIS 146 0.900 99.341 42.986 48.774 -99.200 -91.000 PHE 153 1.000 97.809 29.414 40.897 -99.200 -91.000 TYR 156 0.840 103.426 16.963 47.216 -99.200 -91.000 TYR 175 0.840 104.173 20.386 50.369 -99.200 -91.000 TYR 176 0.840 111.128 23.139 45.493 -99.200 -91.000 HIS 181 0.900 115.531 23.623 37.293 -99.200 -91.000 TRP 182 1.040 111.347 29.719 38.893 -99.200 -91.000 TRP6 182 1.020 109.220 29.971 39.849 -99.200 -91.000 TYR 190 0.840 93.682 26.557 28.152 -99.200 -91.000 TRP 191 1.040 98.326 28.945 35.027 -99.200 -91.000 TRP6 191 1.020 99.785 30.679 35.642 -99.200 -91.000 PHE 193 1.000 104.791 24.681 30.554 -99.200 -91.000 TYR 243 0.840 83.299 -2.300 24.470 -99.200 -91.000 PHE 246 1.000 97.749 3.119 22.621 -99.200 -91.000 TYR 255 0.840 113.069 -6.181 30.820 -99.200 -91.000 PHE 261 1.000 106.329 15.736 27.931 -99.200 -91.000 TYR 268 0.840 111.210 20.167 33.916 -99.200 -91.000 TYR 275 0.840 106.000 5.773 30.776 -99.200 -91.000 PHE 282 1.000 93.386 -1.365 33.890 -99.200 -91.000 PHE 287 1.000 102.996 9.416 27.937 -99.200 -91.000 HIS 292 0.900 89.219 17.856 17.589 -99.200 -91.000 TRP 296 1.040 102.276 17.876 23.326 -99.200 -91.000 TRP6 296 1.020 102.665 15.702 24.133 -99.200 -91.000 PHE 302 1.000 105.675 17.280 33.299 -99.200 -91.000 TYR 306 0.840 109.014 16.593 36.660 -99.200 -91.000 TYR 307 0.840 105.907 22.817 44.978 -99.200 -91.000 PHE 310 1.000 100.202 26.190 38.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cziE1 GLY -2 HA2 -0.16 -0.06 -0.32 -0.51 4.01 2.96 1cziE1 GLY -2 HA3 0.10 -0.10 0.05 -0.51 4.01 3.56 1cziE1 GLU -1 H -0.06 0.32 -0.20 -0.55 8.60 8.11 1cziE1 GLU -1 HA 0.01 0.07 0.60 -0.75 4.29 4.22 1cziE1 GLU -1 HB2 0.00 0.08 -0.04 -0.04 2.09 2.09 1cziE1 GLU -1 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 1cziE1 GLU -1 HG2 0.02 -0.11 0.20 -0.04 2.34 2.40 1cziE1 GLU -1 HG3 0.02 0.27 -0.03 -0.04 2.34 2.55 1cziE1 VAL 1 H 0.02 0.22 0.24 -0.55 8.24 8.18 1cziE1 VAL 1 HA 0.04 0.29 1.18 -0.75 4.13 4.90 1cziE1 VAL 1 HB 0.04 -0.03 -0.00 -0.04 2.12 2.08 1cziE1 VAL 1 HG13 0.07 -0.04 -0.08 -0.04 0.97 0.87 1cziE1 VAL 1 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 1cziE1 ALA 2 H 0.06 0.52 0.41 -0.55 8.40 8.84 1cziE1 ALA 2 HA 0.03 0.11 0.94 -0.75 4.34 4.66 1cziE1 ALA 2 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 1cziE1 SER 3 H 0.03 0.20 0.18 -0.55 8.46 8.33 1cziE1 SER 3 HA 0.03 0.20 0.99 -0.75 4.49 4.96 1cziE1 SER 3 HB2 0.05 0.01 0.14 -0.04 3.95 4.10 1cziE1 SER 3 HB3 0.07 0.04 -0.04 -0.04 3.93 3.95 1cziE1 VAL 4 H -0.06 0.81 0.25 -0.55 8.24 8.69 1cziE1 VAL 4 HA -0.02 0.17 0.81 -0.75 4.13 4.34 1cziE1 VAL 4 HB -0.33 -0.02 0.24 -0.04 2.12 1.98 1cziE1 VAL 4 HG13 -0.31 0.01 -0.11 -0.04 0.97 0.52 1cziE1 VAL 4 HG23 -0.18 -0.01 -0.17 -0.04 0.95 0.55 1cziE1 PRO 5 HA 0.01 0.20 0.72 -0.51 4.44 4.85 1cziE1 PRO 5 HB2 0.02 -0.04 0.07 -0.04 2.28 2.29 1cziE1 PRO 5 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1cziE1 PRO 5 HG2 0.05 0.00 0.12 -0.04 2.03 2.16 1cziE1 PRO 5 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1cziE1 PRO 5 HD2 0.04 0.05 0.30 -0.04 3.68 4.03 1cziE1 PRO 5 HD3 0.03 0.29 -0.04 -0.04 3.65 3.89 1cziE1 LEU 6 H -0.03 0.63 0.19 -0.55 8.37 8.61 1cziE1 LEU 6 HA -0.02 0.18 0.81 -0.75 4.35 4.56 1cziE1 LEU 6 HB2 0.01 -0.11 -0.16 -0.04 1.64 1.35 1cziE1 LEU 6 HB3 0.08 -0.04 -0.21 -0.04 1.64 1.43 1cziE1 LEU 6 HG -0.09 0.01 -0.13 -0.04 1.64 1.38 1cziE1 LEU 6 HD13 -0.08 0.01 -0.16 -0.04 0.93 0.66 1cziE1 LEU 6 HD23 0.03 0.01 -0.27 -0.04 0.89 0.61 1cziE1 THR 7 H -0.30 0.85 0.34 -0.55 8.28 8.62 1cziE1 THR 7 HA -0.19 0.09 0.73 -0.75 4.39 4.27 1cziE1 THR 7 HB -1.44 -0.04 0.06 -0.04 4.32 2.85 1cziE1 THR 7 HG23 -0.14 0.00 -0.05 -0.04 1.22 0.99 1cziE1 ASN 8 H -0.16 0.17 0.15 -0.55 8.53 8.14 1cziE1 ASN 8 HA -0.54 0.38 1.08 -0.75 4.76 4.92 1cziE1 ASN 8 HB2 -0.24 0.08 -0.06 -0.04 2.88 2.61 1cziE1 ASN 8 HB3 -0.12 -0.06 0.14 -0.04 2.79 2.71 1cziE1 ASN 8 HD21 -0.11 -0.02 -0.06 -0.04 7.03 6.79 1cziE1 ASN 8 HD22 -0.08 -0.00 0.03 -0.04 7.74 7.65 1cziE1 TYR 9 H -0.04 0.74 0.28 -0.55 8.29 8.71 1cziE1 TYR 9 HA -0.01 0.17 0.97 -0.75 4.56 4.94 1cziE1 TYR 9 HB2 0.26 0.05 0.04 -0.04 3.06 3.36 1cziE1 TYR 9 HB3 0.15 -0.06 0.19 -0.04 2.98 3.22 1cziE1 TYR 9 HD2 0.06 -0.02 0.05 -0.04 7.15 7.20 1cziE1 TYR 9 HE2 0.02 0.03 0.01 -0.04 6.85 6.87 1cziE1 LEU 10 H -0.29 0.23 0.08 -0.55 8.37 7.85 1cziE1 LEU 10 HA -0.21 0.07 0.33 -0.75 4.35 3.78 1cziE1 LEU 10 HB2 -0.49 0.03 -0.18 -0.04 1.64 0.96 1cziE1 LEU 10 HB3 -0.21 0.07 0.18 -0.04 1.64 1.64 1cziE1 LEU 10 HG -0.97 -0.04 0.04 -0.04 1.64 0.63 1cziE1 LEU 10 HD13 -0.27 0.02 0.00 -0.04 0.93 0.64 1cziE1 LEU 10 HD23 -0.17 0.01 0.07 -0.04 0.89 0.76 1cziE1 ASP 11 H -0.18 -0.02 -0.48 -0.55 8.40 7.17 1cziE1 ASP 11 HA -0.16 -0.04 0.18 -0.75 4.63 3.86 1cziE1 ASP 11 HB2 -0.02 0.15 -0.19 -0.04 2.71 2.61 1cziE1 ASP 11 HB3 0.06 0.06 0.17 -0.04 2.70 2.95 1cziE1 SER 12 H -0.07 0.56 -0.21 -0.55 8.46 8.19 1cziE1 SER 12 HA 0.09 0.26 1.09 -0.75 4.49 5.18 1cziE1 SER 12 HB2 0.03 0.09 -0.03 -0.04 3.95 4.00 1cziE1 SER 12 HB3 0.07 -0.01 -0.03 -0.04 3.93 3.93 1cziE1 GLN 13 H -0.00 0.30 0.17 -0.55 8.47 8.39 1cziE1 GLN 13 HA 0.22 0.20 0.82 -0.75 4.36 4.85 1cziE1 GLN 13 HB2 0.47 -0.07 0.04 -0.04 2.15 2.55 1cziE1 GLN 13 HB3 0.55 0.01 0.01 -0.04 2.02 2.55 1cziE1 GLN 13 HG2 0.32 0.10 -0.15 -0.04 2.40 2.63 1cziE1 GLN 13 HG3 0.25 -0.06 -0.26 -0.04 2.39 2.27 1cziE1 GLN 13 HE21 0.13 0.13 0.03 -0.04 6.97 7.22 1cziE1 GLN 13 HE22 0.21 0.03 -0.06 -0.04 7.69 7.83 1cziE1 TYR 14 H 0.28 0.26 0.07 -0.55 8.29 8.34 1cziE1 TYR 14 HA -0.04 0.47 0.98 -0.75 4.56 5.22 1cziE1 TYR 14 HB2 0.00 0.02 0.08 -0.04 3.06 3.12 1cziE1 TYR 14 HB3 -0.04 0.00 -0.08 -0.04 2.98 2.82 1cziE1 TYR 14 HD2 -0.04 0.03 -0.26 -0.04 7.15 6.83 1cziE1 TYR 14 HE2 -0.07 0.05 -0.21 -0.04 6.85 6.59 1cziE1 PHE 15 H -0.41 0.51 0.23 -0.55 8.34 8.12 1cziE1 PHE 15 HA 0.05 0.17 1.03 -0.75 4.62 5.12 1cziE1 PHE 15 HB2 0.03 0.03 -0.34 -0.04 3.15 2.83 1cziE1 PHE 15 HB3 -0.03 -0.05 -0.39 -0.04 3.06 2.54 1cziE1 PHE 15 HD2 0.15 -0.03 -0.35 -0.04 7.28 7.01 1cziE1 PHE 15 HE2 0.08 -0.00 -0.14 -0.04 7.38 7.28 1cziE1 PHE 15 HZ 0.02 0.03 -0.13 -0.04 7.32 7.20 1cziE1 GLY 16 H 0.33 0.49 0.32 -0.55 8.43 9.03 1cziE1 GLY 16 HA2 0.12 0.24 0.99 -0.51 4.01 4.85 1cziE1 GLY 16 HA3 0.32 0.07 0.35 -0.51 4.01 4.24 1cziE1 LYS 17 H 0.12 0.21 0.24 -0.55 8.42 8.44 1cziE1 LYS 17 HA 0.03 0.23 0.99 -0.75 4.32 4.81 1cziE1 LYS 17 HB2 0.06 -0.02 0.18 -0.04 1.87 2.05 1cziE1 LYS 17 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.71 1cziE1 LYS 17 HG2 -0.15 0.00 0.00 -0.04 1.46 1.28 1cziE1 LYS 17 HG3 -0.03 0.06 0.03 -0.04 1.46 1.47 1cziE1 LYS 17 HD2 0.06 -0.01 -0.05 -0.04 1.69 1.64 1cziE1 LYS 17 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.69 1cziE1 LYS 17 HE2 0.11 0.01 -0.00 -0.04 2.99 3.07 1cziE1 LYS 17 HE3 0.08 0.00 -0.03 -0.04 2.99 3.00 1cziE1 ILE 18 H -0.19 0.75 0.47 -0.55 8.25 8.73 1cziE1 ILE 18 HA -0.02 0.21 0.81 -0.75 4.18 4.43 1cziE1 ILE 18 HB 0.02 -0.00 -0.04 -0.04 1.89 1.83 1cziE1 ILE 18 HG12 -0.05 -0.04 -0.30 -0.04 1.49 1.06 1cziE1 ILE 18 HG13 0.04 0.01 -0.10 -0.04 1.21 1.12 1cziE1 ILE 18 HG23 0.11 -0.02 -0.26 -0.04 0.93 0.72 1cziE1 ILE 18 HD13 0.13 -0.00 -0.30 -0.04 0.88 0.67 1cziE1 TYR 19 H 0.17 0.35 0.27 -0.55 8.29 8.53 1cziE1 TYR 19 HA 0.17 0.46 1.09 -0.75 4.56 5.52 1cziE1 TYR 19 HB2 0.08 -0.08 0.10 -0.04 3.06 3.11 1cziE1 TYR 19 HB3 0.09 0.00 -0.07 -0.04 2.98 2.96 1cziE1 TYR 19 HD2 0.07 0.06 -0.23 -0.04 7.15 7.01 1cziE1 TYR 19 HE2 0.05 0.00 -0.09 -0.04 6.85 6.77 1cziE1 LEU 20 H 0.29 0.74 0.35 -0.55 8.37 9.20 1cziE1 LEU 20 HA 0.08 0.21 0.88 -0.75 4.35 4.76 1cziE1 LEU 20 HB2 -0.10 -0.01 -0.17 -0.04 1.64 1.31 1cziE1 LEU 20 HB3 -0.27 -0.02 0.01 -0.04 1.64 1.32 1cziE1 LEU 20 HG -0.77 -0.04 -0.21 -0.04 1.64 0.58 1cziE1 LEU 20 HD13 0.06 0.04 -0.22 -0.04 0.93 0.77 1cziE1 LEU 20 HD23 -0.92 -0.01 -0.20 -0.04 0.89 -0.28 1cziE1 GLY 21 H 0.13 0.70 0.25 -0.55 8.43 8.96 1cziE1 GLY 21 HA2 0.21 -0.18 0.28 -0.51 4.01 3.82 1cziE1 GLY 21 HA3 0.32 0.13 0.15 -0.51 4.01 4.10 1cziE1 THR 22 H 0.18 0.02 0.15 -0.55 8.28 8.08 1cziE1 THR 22 HA 0.10 0.04 0.41 -0.75 4.39 4.19 1cziE1 THR 22 HB 0.08 0.01 0.02 -0.04 4.32 4.39 1cziE1 THR 22 HG23 0.06 0.04 0.02 -0.04 1.22 1.29 1cziE1 PRO 23 HA 0.06 0.06 0.38 -0.51 4.44 4.44 1cziE1 PRO 23 HB2 0.06 0.12 -0.09 -0.04 2.28 2.32 1cziE1 PRO 23 HB3 0.04 -0.00 0.10 -0.04 2.02 2.12 1cziE1 PRO 23 HG2 0.05 0.07 0.12 -0.04 2.03 2.23 1cziE1 PRO 23 HG3 0.04 -0.01 0.12 -0.04 2.03 2.13 1cziE1 PRO 23 HD2 0.06 0.44 0.70 -0.04 3.68 4.83 1cziE1 PRO 23 HD3 0.05 0.00 0.09 -0.04 3.65 3.75 1cziE1 PRO 24 HA 0.19 0.20 0.32 -0.51 4.44 4.64 1cziE1 PRO 24 HB2 0.08 -0.02 -0.09 -0.04 2.28 2.22 1cziE1 PRO 24 HB3 0.09 0.03 0.00 -0.04 2.02 2.10 1cziE1 PRO 24 HG2 -0.04 0.02 0.05 -0.04 2.03 2.01 1cziE1 PRO 24 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 1cziE1 PRO 24 HD2 0.03 0.08 0.15 -0.04 3.68 3.91 1cziE1 PRO 24 HD3 0.04 0.07 0.21 -0.04 3.65 3.93 1cziE1 GLN 25 H 0.28 0.78 0.32 -0.55 8.47 9.30 1cziE1 GLN 25 HA 0.16 0.13 0.89 -0.75 4.36 4.80 1cziE1 GLN 25 HB2 0.53 0.04 0.16 -0.04 2.15 2.83 1cziE1 GLN 25 HB3 0.29 -0.01 0.03 -0.04 2.02 2.29 1cziE1 GLN 25 HG2 0.16 -0.00 -0.02 -0.04 2.40 2.50 1cziE1 GLN 25 HG3 0.26 0.19 -0.15 -0.04 2.39 2.65 1cziE1 GLN 25 HE21 -0.20 0.23 0.02 -0.04 6.97 6.98 1cziE1 GLN 25 HE22 0.15 0.11 -0.20 -0.04 7.69 7.71 1cziE1 GLU 26 H -0.03 0.15 0.15 -0.55 8.60 8.32 1cziE1 GLU 26 HA -0.13 0.28 0.84 -0.75 4.29 4.52 1cziE1 GLU 26 HB2 0.35 0.00 -0.04 -0.04 2.09 2.36 1cziE1 GLU 26 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 1cziE1 GLU 26 HG2 -0.31 0.04 0.07 -0.04 2.34 2.10 1cziE1 GLU 26 HG3 -0.27 -0.02 -0.03 -0.04 2.34 1.97 1cziE1 PHE 27 H -0.14 0.72 0.44 -0.55 8.34 8.81 1cziE1 PHE 27 HA -0.04 0.06 0.67 -0.75 4.62 4.56 1cziE1 PHE 27 HB2 -0.07 -0.00 -0.12 -0.04 3.15 2.92 1cziE1 PHE 27 HB3 -0.08 0.01 -0.03 -0.04 3.06 2.92 1cziE1 PHE 27 HD2 -0.03 0.01 -0.22 -0.04 7.28 7.00 1cziE1 PHE 27 HE2 0.10 0.16 -0.39 -0.04 7.38 7.22 1cziE1 PHE 27 HZ 0.20 -0.07 -0.54 -0.04 7.32 6.87 1cziE1 THR 28 H 0.06 0.14 0.22 -0.55 8.28 8.15 1cziE1 THR 28 HA 0.09 0.32 1.01 -0.75 4.39 5.06 1cziE1 THR 28 HB 0.23 -0.01 -0.08 -0.04 4.32 4.42 1cziE1 THR 28 HG23 0.17 0.02 -0.07 -0.04 1.22 1.30 1cziE1 VAL 29 H 0.00 0.84 0.27 -0.55 8.24 8.81 1cziE1 VAL 29 HA -0.22 0.32 1.02 -0.75 4.13 4.49 1cziE1 VAL 29 HB -0.24 -0.02 -0.29 -0.04 2.12 1.53 1cziE1 VAL 29 HG13 -0.98 -0.01 -0.38 -0.04 0.97 -0.44 1cziE1 VAL 29 HG23 -0.14 -0.02 -0.42 -0.04 0.95 0.33 1cziE1 LEU 30 H -0.67 0.40 0.20 -0.55 8.37 7.75 1cziE1 LEU 30 HA -0.17 0.22 0.93 -0.75 4.35 4.58 1cziE1 LEU 30 HB2 -1.45 -0.02 0.05 -0.04 1.64 0.17 1cziE1 LEU 30 HB3 -0.74 -0.09 0.13 -0.04 1.64 0.90 1cziE1 LEU 30 HG -0.15 0.15 -0.23 -0.04 1.64 1.37 1cziE1 LEU 30 HD13 -0.09 0.06 -0.00 -0.04 0.93 0.86 1cziE1 LEU 30 HD23 -0.19 -0.05 -0.20 -0.04 0.89 0.41 1cziE1 PHE 31 H 0.11 0.23 0.18 -0.55 8.34 8.31 1cziE1 PHE 31 HA -0.16 0.19 0.73 -0.75 4.62 4.62 1cziE1 PHE 31 HB2 -0.13 -0.01 0.14 -0.04 3.15 3.11 1cziE1 PHE 31 HB3 -0.22 0.01 -0.03 -0.04 3.06 2.77 1cziE1 PHE 31 HD2 -0.14 -0.00 0.01 -0.04 7.28 7.10 1cziE1 PHE 31 HE2 -0.09 -0.07 -0.05 -0.04 7.38 7.12 1cziE1 PHE 31 HZ -0.07 0.08 -0.16 -0.04 7.32 7.13 1cziE1 ASP 32 H -0.08 0.69 0.11 -0.55 8.40 8.58 1cziE1 ASP 32 HA -0.01 0.11 0.59 -0.75 4.63 4.57 1cziE1 ASP 32 HB2 -0.08 0.14 -0.15 -0.04 2.71 2.58 1cziE1 ASP 32 HB3 0.02 -0.01 -0.00 -0.04 2.70 2.67 1cziE1 THR 33 H 0.01 0.08 0.21 -0.55 8.28 8.02 1cziE1 THR 33 HA 0.11 0.12 0.57 -0.75 4.39 4.44 1cziE1 THR 33 HB -0.01 0.12 0.16 -0.04 4.32 4.56 1cziE1 THR 33 HG23 -0.68 0.05 -0.05 -0.04 1.22 0.49 1cziE1 GLY 34 H 0.17 -0.03 -0.34 -0.55 8.43 7.69 1cziE1 GLY 34 HA2 0.44 0.19 0.70 -0.51 4.01 4.83 1cziE1 GLY 34 HA3 0.27 -0.02 0.25 -0.51 4.01 3.99 1cziE1 SER 35 H 0.20 0.25 -0.17 -0.55 8.46 8.20 1cziE1 SER 35 HA 0.14 0.24 0.53 -0.75 4.49 4.65 1cziE1 SER 35 HB2 0.26 -0.07 0.07 -0.04 3.95 4.17 1cziE1 SER 35 HB3 0.43 0.10 -0.15 -0.04 3.93 4.26 1cziE1 SER 36 H 0.09 0.20 0.01 -0.55 8.46 8.21 1cziE1 SER 36 HA 0.09 0.14 0.81 -0.75 4.49 4.78 1cziE1 SER 36 HB2 0.04 0.01 -0.28 -0.04 3.95 3.68 1cziE1 SER 36 HB3 0.06 0.06 -0.15 -0.04 3.93 3.86 1cziE1 ASP 37 H 0.15 0.01 0.02 -0.55 8.40 8.03 1cziE1 ASP 37 HA 0.14 0.22 0.73 -0.75 4.63 4.96 1cziE1 ASP 37 HB2 0.24 -0.04 -0.02 -0.04 2.71 2.86 1cziE1 ASP 37 HB3 0.19 0.09 -0.12 -0.04 2.70 2.82 1cziE1 PHE 38 H 0.21 0.29 0.15 -0.55 8.34 8.44 1cziE1 PHE 38 HA -0.13 0.30 1.07 -0.75 4.62 5.11 1cziE1 PHE 38 HB2 -0.06 -0.07 0.12 -0.04 3.15 3.09 1cziE1 PHE 38 HB3 -0.02 0.15 0.28 -0.04 3.06 3.43 1cziE1 PHE 38 HD2 -0.15 0.17 -0.02 -0.04 7.28 7.23 1cziE1 PHE 38 HE2 -0.18 0.01 -0.24 -0.04 7.38 6.93 1cziE1 PHE 38 HZ -0.18 -0.01 -0.24 -0.04 7.32 6.86 1cziE1 TRP 39 H -0.44 0.54 0.24 -0.55 7.97 7.77 1cziE1 TRP 39 HA -0.50 0.25 0.79 -0.75 4.62 4.40 1cziE1 TRP 39 HB2 -0.21 0.07 -0.13 -0.04 3.23 2.92 1cziE1 TRP 39 HB3 -0.16 -0.08 -0.13 -0.04 3.23 2.82 1cziE1 TRP 39 HD1 0.01 -0.05 -0.29 -0.04 7.22 6.84 1cziE1 TRP 39 HE1 0.27 -0.03 -0.14 -0.04 10.20 10.26 1cziE1 TRP 39 HE3 -0.23 0.08 -0.55 -0.04 7.59 6.86 1cziE1 TRP 39 HZ2 -0.64 -0.03 -0.15 -0.04 7.44 6.59 1cziE1 TRP 39 HZ3 -0.31 0.12 -0.12 -0.04 7.13 6.78 1cziE1 TRP 39 HH2 -1.25 0.05 -0.07 -0.04 7.19 5.88 1cziE1 VAL 40 H -0.16 0.61 0.25 -0.55 8.24 8.39 1cziE1 VAL 40 HA -0.34 0.10 0.53 -0.75 4.13 3.66 1cziE1 VAL 40 HB -1.00 0.10 0.05 -0.04 2.12 1.23 1cziE1 VAL 40 HG13 -0.67 -0.03 -0.31 -0.04 0.97 -0.08 1cziE1 VAL 40 HG23 -0.65 0.04 -0.10 -0.04 0.95 0.19 1cziE1 PRO 41 HA 0.12 -0.09 0.58 -0.51 4.44 4.54 1cziE1 PRO 41 HB2 0.19 0.18 -0.02 -0.04 2.28 2.58 1cziE1 PRO 41 HB3 0.12 -0.04 0.06 -0.04 2.02 2.12 1cziE1 PRO 41 HG2 0.18 0.09 0.09 -0.04 2.03 2.35 1cziE1 PRO 41 HG3 0.12 0.12 0.08 -0.04 2.03 2.31 1cziE1 PRO 41 HD2 0.10 0.11 0.16 -0.04 3.68 4.02 1cziE1 PRO 41 HD3 -0.06 0.13 -0.29 -0.04 3.65 3.39 1cziE1 SER 42 H 0.03 0.26 0.28 -0.55 8.46 8.49 1cziE1 SER 42 HA 0.05 0.13 0.87 -0.75 4.49 4.79 1cziE1 SER 42 HB2 -0.17 0.06 0.19 -0.04 3.95 3.99 1cziE1 SER 42 HB3 0.05 -0.05 -0.01 -0.04 3.93 3.89 1cziE1 ILE 43 H -0.38 0.50 0.22 -0.55 8.25 8.03 1cziE1 ILE 43 HA -0.13 0.15 0.29 -0.75 4.18 3.73 1cziE1 ILE 43 HB -0.24 0.00 0.13 -0.04 1.89 1.74 1cziE1 ILE 43 HG12 -0.65 0.14 0.27 -0.04 1.49 1.21 1cziE1 ILE 43 HG13 -1.22 -0.00 -0.08 -0.04 1.21 -0.14 1cziE1 ILE 43 HG23 -0.19 0.06 -0.15 -0.04 0.93 0.61 1cziE1 ILE 43 HD13 -0.39 -0.02 0.02 -0.04 0.88 0.45 1cziE1 TYR 44 H -0.22 0.07 -0.60 -0.55 8.29 6.99 1cziE1 TYR 44 HA -0.04 0.16 0.61 -0.75 4.56 4.54 1cziE1 TYR 44 HB2 -0.04 0.08 -0.04 -0.04 3.06 3.01 1cziE1 TYR 44 HB3 -0.04 -0.02 0.13 -0.04 2.98 3.02 1cziE1 TYR 44 HD2 -0.04 0.06 -0.07 -0.04 7.15 7.05 1cziE1 TYR 44 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.69 1cziE1 CYS 45 H -0.01 0.34 -0.26 -0.55 8.50 8.02 1cziE1 CYS 45 HA 0.01 0.41 0.92 -0.75 4.58 5.17 1cziE1 CYS 45 HB2 0.00 0.29 -0.42 -0.04 2.97 2.80 1cziE1 CYS 45 HB3 0.01 0.16 0.08 -0.04 2.97 3.18 1cziE1 LYS 46 H -0.00 0.17 0.19 -0.55 8.42 8.23 1cziE1 LYS 46 HA 0.00 0.27 0.76 -0.75 4.32 4.60 1cziE1 LYS 46 HB2 0.00 -0.04 0.02 -0.04 1.87 1.81 1cziE1 LYS 46 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 1cziE1 LYS 46 HG2 0.02 0.00 -0.52 -0.04 1.46 0.91 1cziE1 LYS 46 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1cziE1 LYS 46 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 1cziE1 LYS 46 HD3 -0.00 0.03 -0.08 -0.04 1.68 1.58 1cziE1 LYS 46 HE2 -0.00 0.13 -0.28 -0.04 2.99 2.80 1cziE1 LYS 46 HE3 0.02 -0.03 -0.11 -0.04 2.99 2.82 1cziE1 SER 47 H -0.01 -0.00 -0.00 -0.55 8.46 7.90 1cziE1 SER 47 HA -0.01 0.16 0.68 -0.75 4.49 4.56 1cziE1 SER 47 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 1cziE1 SER 47 HB3 0.00 0.14 0.02 -0.04 3.93 4.05 1cziE1 ASN 48 H -0.01 0.18 0.18 -0.55 8.53 8.33 1cziE1 ASN 48 HA -0.01 0.13 0.29 -0.75 4.76 4.41 1cziE1 ASN 48 HB2 -0.06 0.00 0.06 -0.04 2.88 2.84 1cziE1 ASN 48 HB3 -0.05 0.08 0.06 -0.04 2.79 2.85 1cziE1 ASN 48 HD21 -0.01 0.03 0.05 -0.04 7.03 7.06 1cziE1 ASN 48 HD22 -0.01 0.04 0.04 -0.04 7.74 7.78 1cziE1 ALA 49 H 0.01 0.03 -0.36 -0.55 8.40 7.54 1cziE1 ALA 49 HA 0.07 0.16 0.28 -0.75 4.34 4.10 1cziE1 ALA 49 HB3 0.08 0.00 -0.09 -0.04 1.41 1.36 1cziE1 CYS 50 H 0.04 0.29 -0.55 -0.55 8.50 7.73 1cziE1 CYS 50 HA 0.10 0.13 0.55 -0.75 4.58 4.60 1cziE1 CYS 50 HB2 0.02 0.12 -0.18 -0.04 2.97 2.88 1cziE1 CYS 50 HB3 0.03 0.18 -0.14 -0.04 2.97 3.00 1cziE1 LYS 51 H 0.02 0.21 -0.10 -0.55 8.42 7.99 1cziE1 LYS 51 HA 0.01 0.17 0.63 -0.75 4.32 4.37 1cziE1 LYS 51 HB2 -0.01 -0.00 -0.07 -0.04 1.87 1.74 1cziE1 LYS 51 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.78 1cziE1 LYS 51 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 1cziE1 LYS 51 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1cziE1 LYS 51 HD2 -0.01 -0.03 -0.18 -0.04 1.69 1.44 1cziE1 LYS 51 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1cziE1 LYS 51 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1cziE1 LYS 51 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.87 1cziE1 ASN 52 H 0.00 0.29 -0.24 -0.55 8.53 8.04 1cziE1 ASN 52 HA -0.08 0.09 0.66 -0.75 4.76 4.67 1cziE1 ASN 52 HB2 -0.11 -0.06 0.13 -0.04 2.88 2.80 1cziE1 ASN 52 HB3 -0.06 -0.06 0.06 -0.04 2.79 2.69 1cziE1 ASN 52 HD21 -0.10 0.65 0.17 -0.04 7.03 7.70 1cziE1 ASN 52 HD22 -0.09 -0.16 0.03 -0.04 7.74 7.47 1cziE1 HIS 53 H 0.06 0.21 -0.57 -0.55 8.41 7.56 1cziE1 HIS 53 HA -0.04 0.13 0.70 -0.75 4.63 4.66 1cziE1 HIS 53 HB2 0.02 0.10 0.07 -0.04 3.26 3.40 1cziE1 HIS 53 HB3 0.02 -0.15 0.10 -0.04 3.20 3.12 1cziE1 HIS 53 HD2 -0.12 -0.23 -0.32 -0.04 6.97 6.25 1cziE1 HIS 53 HE1 -0.13 -0.01 -0.06 -0.04 7.75 7.51 1cziE1 GLN 54 H 0.13 0.05 0.11 -0.55 8.47 8.22 1cziE1 GLN 54 HA -0.01 0.12 0.56 -0.75 4.36 4.28 1cziE1 GLN 54 HB2 -0.11 -0.12 0.20 -0.04 2.15 2.08 1cziE1 GLN 54 HB3 -0.56 0.07 -0.03 -0.04 2.02 1.46 1cziE1 GLN 54 HG2 -0.22 0.02 0.01 -0.04 2.40 2.17 1cziE1 GLN 54 HG3 -0.10 0.03 -0.09 -0.04 2.39 2.19 1cziE1 GLN 54 HE21 -0.08 -0.04 -0.05 -0.04 6.97 6.75 1cziE1 GLN 54 HE22 -0.09 0.02 -0.04 -0.04 7.69 7.53 1cziE1 ARG 55 H 0.08 0.18 0.10 -0.55 8.46 8.26 1cziE1 ARG 55 HA 0.24 0.06 0.31 -0.75 4.34 4.20 1cziE1 ARG 55 HB2 0.03 -0.04 -0.01 -0.04 1.90 1.85 1cziE1 ARG 55 HB3 0.01 -0.13 -0.63 -0.04 1.80 1.02 1cziE1 ARG 55 HG2 0.05 -0.09 -0.16 -0.04 1.67 1.43 1cziE1 ARG 55 HG3 0.08 0.24 -0.22 -0.04 1.67 1.73 1cziE1 ARG 55 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.04 1cziE1 ARG 55 HD3 0.01 0.06 -0.22 -0.04 3.22 3.03 1cziE1 PHE 56 H 0.30 0.97 0.15 -0.55 8.34 9.21 1cziE1 PHE 56 HA 0.38 0.05 0.48 -0.75 4.62 4.78 1cziE1 PHE 56 HB2 -0.43 0.06 0.03 -0.04 3.15 2.77 1cziE1 PHE 56 HB3 -0.17 -0.02 0.16 -0.04 3.06 2.99 1cziE1 PHE 56 HD2 0.02 0.01 -0.12 -0.04 7.28 7.15 1cziE1 PHE 56 HE2 -0.10 0.06 -0.22 -0.04 7.38 7.07 1cziE1 PHE 56 HZ 0.09 -0.04 -0.18 -0.04 7.32 7.15 1cziE1 ASP 57 H -0.24 0.23 0.09 -0.55 8.40 7.93 1cziE1 ASP 57 HA -0.50 0.13 0.92 -0.75 4.63 4.42 1cziE1 ASP 57 HB2 -0.16 0.14 0.04 -0.04 2.71 2.69 1cziE1 ASP 57 HB3 -0.20 -0.00 0.21 -0.04 2.70 2.67 1cziE1 PRO 58 HA -0.95 0.07 0.38 -0.51 4.44 3.43 1cziE1 PRO 58 HB2 -0.70 0.09 -0.09 -0.04 2.28 1.54 1cziE1 PRO 58 HB3 -1.95 0.03 0.00 -0.04 2.02 0.06 1cziE1 PRO 58 HG2 -0.29 0.05 0.02 -0.04 2.03 1.77 1cziE1 PRO 58 HG3 -0.46 0.05 -0.01 -0.04 2.03 1.57 1cziE1 PRO 58 HD2 -0.62 0.08 0.22 -0.04 3.68 3.31 1cziE1 PRO 58 HD3 -0.79 0.23 -0.03 -0.04 3.65 3.01 1cziE1 ARG 59 H -0.31 0.06 -0.31 -0.55 8.46 7.35 1cziE1 ARG 59 HA -0.06 0.12 0.39 -0.75 4.34 4.04 1cziE1 ARG 59 HB2 -0.11 0.00 -0.01 -0.04 1.90 1.74 1cziE1 ARG 59 HB3 -0.05 0.04 0.05 -0.04 1.80 1.80 1cziE1 ARG 59 HG2 -0.03 0.04 0.01 -0.04 1.67 1.64 1cziE1 ARG 59 HG3 -0.16 -0.10 0.04 -0.04 1.67 1.41 1cziE1 ARG 59 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.17 1cziE1 ARG 59 HD3 -0.08 -0.00 0.00 -0.04 3.22 3.10 1cziE1 LYS 60 H -0.18 0.20 -0.36 -0.55 8.42 7.53 1cziE1 LYS 60 HA -0.02 0.06 0.45 -0.75 4.32 4.06 1cziE1 LYS 60 HB2 -0.11 0.17 0.12 -0.04 1.87 2.00 1cziE1 LYS 60 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 1cziE1 LYS 60 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1cziE1 LYS 60 HG3 -0.07 -0.09 -0.02 -0.04 1.46 1.24 1cziE1 LYS 60 HD2 -0.07 -0.04 0.06 -0.04 1.69 1.60 1cziE1 LYS 60 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 1cziE1 LYS 60 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.92 1cziE1 LYS 60 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.88 1cziE1 SER 61 H -0.04 0.40 -0.49 -0.55 8.46 7.79 1cziE1 SER 61 HA 0.12 0.44 0.84 -0.75 4.49 5.14 1cziE1 SER 61 HB2 0.30 0.07 -0.08 -0.04 3.95 4.20 1cziE1 SER 61 HB3 0.24 0.08 0.15 -0.04 3.93 4.36 1cziE1 SER 62 H 0.11 0.57 0.38 -0.55 8.46 8.98 1cziE1 SER 62 HA 0.10 0.21 0.55 -0.75 4.49 4.59 1cziE1 SER 62 HB2 0.06 -0.02 0.04 -0.04 3.95 3.99 1cziE1 SER 62 HB3 0.06 0.04 0.08 -0.04 3.93 4.08 1cziE1 THR 63 H 0.15 -0.03 0.07 -0.55 8.28 7.92 1cziE1 THR 63 HA 0.08 0.19 0.57 -0.75 4.39 4.49 1cziE1 THR 63 HB 0.10 -0.06 0.09 -0.04 4.32 4.41 1cziE1 THR 63 HG23 0.07 0.02 -0.02 -0.04 1.22 1.26 1cziE1 PHE 64 H 0.29 0.17 -0.76 -0.55 8.34 7.49 1cziE1 PHE 64 HA 0.18 0.15 0.54 -0.75 4.62 4.73 1cziE1 PHE 64 HB2 0.24 -0.13 0.06 -0.04 3.15 3.29 1cziE1 PHE 64 HB3 0.11 0.20 0.08 -0.04 3.06 3.42 1cziE1 PHE 64 HD2 0.22 -0.02 -0.19 -0.04 7.28 7.25 1cziE1 PHE 64 HE2 0.16 -0.03 -0.18 -0.04 7.38 7.30 1cziE1 PHE 64 HZ 0.13 -0.03 -0.14 -0.04 7.32 7.24 1cziE1 GLN 65 H -0.56 0.82 0.37 -0.55 8.47 8.55 1cziE1 GLN 65 HA -0.12 0.13 0.87 -0.75 4.36 4.49 1cziE1 GLN 65 HB2 -0.08 0.09 -0.12 -0.04 2.15 2.01 1cziE1 GLN 65 HB3 -0.01 -0.11 0.07 -0.04 2.02 1.93 1cziE1 GLN 65 HG2 -0.04 0.05 -0.03 -0.04 2.40 2.34 1cziE1 GLN 65 HG3 -0.05 0.03 -0.03 -0.04 2.39 2.30 1cziE1 GLN 65 HE21 -0.27 -0.02 -0.07 -0.04 6.97 6.57 1cziE1 GLN 65 HE22 -0.03 0.09 -0.11 -0.04 7.69 7.60 1cziE1 ASN 66 H -0.03 0.19 0.09 -0.55 8.53 8.24 1cziE1 ASN 66 HA -0.09 0.02 0.69 -0.75 4.76 4.62 1cziE1 ASN 66 HB2 0.27 0.01 0.08 -0.04 2.88 3.20 1cziE1 ASN 66 HB3 0.08 0.03 0.07 -0.04 2.79 2.93 1cziE1 ASN 66 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1cziE1 ASN 66 HD22 0.05 0.02 -0.04 -0.04 7.74 7.74 1cziE1 LEU 67 H -0.03 0.33 0.46 -0.55 8.37 8.58 1cziE1 LEU 67 HA 0.05 0.15 0.70 -0.75 4.35 4.49 1cziE1 LEU 67 HB2 -0.12 0.03 -0.50 -0.04 1.64 1.01 1cziE1 LEU 67 HB3 -0.09 -0.21 -0.13 -0.04 1.64 1.18 1cziE1 LEU 67 HG -0.09 0.01 -0.07 -0.04 1.64 1.44 1cziE1 LEU 67 HD13 0.20 0.01 0.01 -0.04 0.93 1.11 1cziE1 LEU 67 HD23 -0.78 -0.00 -0.21 -0.04 0.89 -0.15 1cziE1 GLY 68 H -0.01 0.32 0.20 -0.55 8.43 8.40 1cziE1 GLY 68 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 1cziE1 GLY 68 HA3 -0.06 0.19 0.49 -0.51 4.01 4.13 1cziE1 LYS 69 H -0.13 0.08 -0.41 -0.55 8.42 7.40 1cziE1 LYS 69 HA -0.19 0.15 0.53 -0.75 4.32 4.05 1cziE1 LYS 69 HB2 -0.22 -0.01 -0.01 -0.04 1.87 1.59 1cziE1 LYS 69 HB3 -0.55 0.05 0.01 -0.04 1.79 1.25 1cziE1 LYS 69 HG2 -0.29 0.06 -0.12 -0.04 1.46 1.07 1cziE1 LYS 69 HG3 -0.57 -0.00 -0.04 -0.04 1.46 0.81 1cziE1 LYS 69 HD2 -0.43 0.03 -0.03 -0.04 1.69 1.21 1cziE1 LYS 69 HD3 -1.75 -0.03 -0.04 -0.04 1.68 -0.18 1cziE1 LYS 69 HE2 -0.49 0.04 0.03 -0.04 2.99 2.53 1cziE1 LYS 69 HE3 -0.28 0.03 -0.09 -0.04 2.99 2.61 1cziE1 PRO 70 HA -0.05 0.11 0.64 -0.51 4.44 4.63 1cziE1 PRO 70 HB2 -0.03 -0.01 -0.08 -0.04 2.28 2.12 1cziE1 PRO 70 HB3 -0.04 0.03 0.16 -0.04 2.02 2.13 1cziE1 PRO 70 HG2 -0.01 0.00 0.07 -0.04 2.03 2.04 1cziE1 PRO 70 HG3 -0.04 0.04 0.12 -0.04 2.03 2.11 1cziE1 PRO 70 HD2 -0.09 0.07 0.18 -0.04 3.68 3.81 1cziE1 PRO 70 HD3 -0.10 0.21 0.32 -0.04 3.65 4.04 1cziE1 LEU 71 H -0.06 0.93 0.28 -0.55 8.37 8.98 1cziE1 LEU 71 HA -0.02 0.12 0.63 -0.75 4.35 4.32 1cziE1 LEU 71 HB2 -0.04 0.08 -0.39 -0.04 1.64 1.26 1cziE1 LEU 71 HB3 -0.11 -0.18 -0.16 -0.04 1.64 1.15 1cziE1 LEU 71 HG -0.12 -0.03 -0.26 -0.04 1.64 1.20 1cziE1 LEU 71 HD13 0.01 0.01 -0.09 -0.04 0.93 0.83 1cziE1 LEU 71 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 1cziE1 SER 72 H -0.06 0.26 0.07 -0.55 8.46 8.18 1cziE1 SER 72 HA -0.19 0.23 0.75 -0.75 4.49 4.52 1cziE1 SER 72 HB2 -0.07 0.01 0.10 -0.04 3.95 3.95 1cziE1 SER 72 HB3 -0.06 0.04 -0.04 -0.04 3.93 3.83 1cziE1 ILE 73 H -0.29 0.79 0.37 -0.55 8.25 8.57 1cziE1 ILE 73 HA -0.13 0.27 1.12 -0.75 4.18 4.69 1cziE1 ILE 73 HB -0.27 -0.07 -0.07 -0.04 1.89 1.45 1cziE1 ILE 73 HG12 -0.08 0.07 -0.30 -0.04 1.49 1.14 1cziE1 ILE 73 HG13 -0.23 -0.03 -0.27 -0.04 1.21 0.64 1cziE1 ILE 73 HG23 -0.41 0.01 -0.13 -0.04 0.93 0.36 1cziE1 ILE 73 HD13 0.16 -0.01 -0.17 -0.04 0.88 0.81 1cziE1 HIS 74 H -0.04 0.25 0.14 -0.55 8.41 8.22 1cziE1 HIS 74 HA -0.01 0.16 0.97 -0.75 4.63 5.00 1cziE1 HIS 74 HB2 -0.04 -0.02 0.19 -0.04 3.26 3.34 1cziE1 HIS 74 HB3 0.00 0.12 0.06 -0.04 3.20 3.35 1cziE1 HIS 74 HD2 -0.05 0.03 -0.20 -0.04 6.97 6.70 1cziE1 HIS 74 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 1cziE1 TYR 75 H 0.24 0.30 -0.06 -0.55 8.29 8.22 1cziE1 TYR 75 HA 0.16 0.17 0.67 -0.75 4.56 4.80 1cziE1 TYR 75 HB2 0.14 0.05 -0.40 -0.04 3.06 2.81 1cziE1 TYR 75 HB3 0.14 -0.10 0.06 -0.04 2.98 3.04 1cziE1 TYR 75 HD2 0.26 0.02 -0.26 -0.04 7.15 7.12 1cziE1 TYR 75 HE2 0.34 -0.03 -0.18 -0.04 6.85 6.93 1cziE1 GLY 76 H 0.25 0.15 0.08 -0.55 8.43 8.37 1cziE1 GLY 76 HA2 0.13 0.19 0.70 -0.51 4.01 4.51 1cziE1 GLY 76 HA3 0.11 0.01 0.31 -0.51 4.01 3.93 1cziE1 THR 77 H 0.21 0.01 -0.29 -0.55 8.28 7.66 1cziE1 THR 77 HA 0.05 0.15 0.72 -0.75 4.39 4.55 1cziE1 THR 77 HB 0.05 -0.07 0.01 -0.04 4.32 4.27 1cziE1 THR 77 HG23 -0.06 -0.00 0.02 -0.04 1.22 1.14 1cziE1 GLY 78 H 0.09 0.24 -0.05 -0.55 8.43 8.17 1cziE1 GLY 78 HA2 -0.09 -0.01 0.28 -0.51 4.01 3.68 1cziE1 GLY 78 HA3 -0.17 0.21 0.71 -0.51 4.01 4.26 1cziE1 SER 79 H 0.56 0.28 0.15 -0.55 8.46 8.91 1cziE1 SER 79 HA 0.02 0.27 0.82 -0.75 4.49 4.84 1cziE1 SER 79 HB2 0.02 0.03 -0.21 -0.04 3.95 3.75 1cziE1 SER 79 HB3 0.05 0.01 0.00 -0.04 3.93 3.95 1cziE1 MET 80 H -0.24 0.56 0.35 -0.55 8.47 8.60 1cziE1 MET 80 HA -0.36 0.24 0.80 -0.75 4.52 4.44 1cziE1 MET 80 HB2 -1.27 0.03 0.07 -0.04 2.15 0.94 1cziE1 MET 80 HB3 -1.10 -0.00 -0.16 -0.04 2.03 0.72 1cziE1 MET 80 HG2 -3.41 0.01 -0.18 -0.04 2.63 -0.99 1cziE1 MET 80 HG3 -0.77 -0.07 -0.05 -0.04 2.56 1.63 1cziE1 MET 80 HE3 -0.64 0.00 -0.44 -0.04 2.10 0.98 1cziE1 GLN 81 H -0.30 0.69 0.43 -0.55 8.47 8.75 1cziE1 GLN 81 HA -0.22 0.26 1.02 -0.75 4.36 4.66 1cziE1 GLN 81 HB2 -0.14 0.00 0.17 -0.04 2.15 2.14 1cziE1 GLN 81 HB3 -0.12 -0.10 0.12 -0.04 2.02 1.88 1cziE1 GLN 81 HG2 -0.08 0.00 0.08 -0.04 2.40 2.36 1cziE1 GLN 81 HG3 -0.10 0.16 0.28 -0.04 2.39 2.69 1cziE1 GLN 81 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1cziE1 GLN 81 HE22 -0.05 0.00 0.00 -0.04 7.69 7.60 1cziE1 GLY 82 H -0.14 1.06 0.45 -0.55 8.43 9.25 1cziE1 GLY 82 HA2 -0.10 0.16 0.79 -0.51 4.01 4.35 1cziE1 GLY 82 HA3 -0.14 -0.04 0.08 -0.51 4.01 3.40 1cziE1 ILE 83 H -0.00 0.55 0.32 -0.55 8.25 8.57 1cziE1 ILE 83 HA -0.03 0.12 0.56 -0.75 4.18 4.07 1cziE1 ILE 83 HB 0.07 0.00 0.11 -0.04 1.89 2.03 1cziE1 ILE 83 HG12 -0.10 0.01 -0.05 -0.04 1.49 1.30 1cziE1 ILE 83 HG13 -0.10 0.04 -0.03 -0.04 1.21 1.08 1cziE1 ILE 83 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.70 1cziE1 ILE 83 HD13 -0.06 -0.04 -0.31 -0.04 0.88 0.43 1cziE1 LEU 84 H -0.03 0.43 0.06 -0.55 8.37 8.29 1cziE1 LEU 84 HA -0.01 0.18 0.94 -0.75 4.35 4.71 1cziE1 LEU 84 HB2 -0.05 0.26 0.13 -0.04 1.64 1.93 1cziE1 LEU 84 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.38 1cziE1 LEU 84 HG -0.00 -0.06 -0.28 -0.04 1.64 1.25 1cziE1 LEU 84 HD13 0.04 0.03 -0.25 -0.04 0.93 0.71 1cziE1 LEU 84 HD23 -0.05 0.01 -0.21 -0.04 0.89 0.60 1cziE1 GLY 85 H -0.05 0.58 0.38 -0.55 8.43 8.79 1cziE1 GLY 85 HA2 -0.15 -0.11 0.81 -0.51 4.01 4.05 1cziE1 GLY 85 HA3 0.03 0.03 0.37 -0.51 4.01 3.93 1cziE1 TYR 86 H -0.41 0.80 0.41 -0.55 8.29 8.54 1cziE1 TYR 86 HA -0.03 0.32 0.72 -0.75 4.56 4.82 1cziE1 TYR 86 HB2 -0.20 -0.00 0.11 -0.04 3.06 2.93 1cziE1 TYR 86 HB3 -0.07 -0.04 -0.12 -0.04 2.98 2.71 1cziE1 TYR 86 HD2 -0.06 0.02 -0.40 -0.04 7.15 6.68 1cziE1 TYR 86 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.77 1cziE1 ASP 87 H 0.17 0.57 0.28 -0.55 8.40 8.87 1cziE1 ASP 87 HA 0.15 0.24 0.31 -0.75 4.63 4.58 1cziE1 ASP 87 HB2 0.37 0.08 -0.55 -0.04 2.71 2.58 1cziE1 ASP 87 HB3 0.15 0.04 -0.24 -0.04 2.70 2.61 1cziE1 THR 88 H 0.14 0.07 0.08 -0.55 8.28 8.03 1cziE1 THR 88 HA 0.09 0.20 0.59 -0.75 4.39 4.51 1cziE1 THR 88 HB 0.10 -0.03 -0.00 -0.04 4.32 4.34 1cziE1 THR 88 HG23 0.07 0.02 -0.35 -0.04 1.22 0.92 1cziE1 VAL 89 H 0.07 0.52 0.15 -0.55 8.24 8.43 1cziE1 VAL 89 HA 0.10 0.38 0.99 -0.75 4.13 4.84 1cziE1 VAL 89 HB 0.10 -0.01 -0.05 -0.04 2.12 2.12 1cziE1 VAL 89 HG13 -0.11 0.04 0.07 -0.04 0.97 0.93 1cziE1 VAL 89 HG23 -0.19 -0.01 -0.15 -0.04 0.95 0.56 1cziE1 THR 90 H 0.15 0.68 0.19 -0.55 8.28 8.75 1cziE1 THR 90 HA 0.07 0.20 0.92 -0.75 4.39 4.84 1cziE1 THR 90 HB 0.24 -0.05 0.15 -0.04 4.32 4.61 1cziE1 THR 90 HG23 0.07 -0.00 -0.28 -0.04 1.22 0.96 1cziE1 VAL 91 H 0.04 0.57 -0.03 -0.55 8.24 8.28 1cziE1 VAL 91 HA 0.10 0.18 0.93 -0.75 4.13 4.59 1cziE1 VAL 91 HB 0.02 0.03 0.17 -0.04 2.12 2.31 1cziE1 VAL 91 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.92 1cziE1 VAL 91 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.75 1cziE1 SER 92 H 0.16 0.32 -0.18 -0.55 8.46 8.22 1cziE1 SER 92 HA 0.10 0.07 0.35 -0.75 4.49 4.26 1cziE1 SER 92 HB2 0.03 0.03 -0.28 -0.04 3.95 3.69 1cziE1 SER 92 HB3 0.03 0.57 0.64 -0.04 3.93 5.13 1cziE1 ASN 93 H 0.04 0.19 0.20 -0.55 8.53 8.42 1cziE1 ASN 93 HA 0.03 0.18 0.76 -0.75 4.76 4.98 1cziE1 ASN 93 HB2 0.03 0.02 0.10 -0.04 2.88 2.98 1cziE1 ASN 93 HB3 0.03 -0.08 0.06 -0.04 2.79 2.77 1cziE1 ASN 93 HD21 0.02 0.11 0.09 -0.04 7.03 7.21 1cziE1 ASN 93 HD22 0.03 -0.18 0.12 -0.04 7.74 7.67 1cziE1 ILE 94 H 0.03 0.20 -0.20 -0.55 8.25 7.73 1cziE1 ILE 94 HA 0.01 0.26 0.92 -0.75 4.18 4.62 1cziE1 ILE 94 HB 0.02 0.00 0.12 -0.04 1.89 1.99 1cziE1 ILE 94 HG12 0.01 0.17 -0.22 -0.04 1.49 1.40 1cziE1 ILE 94 HG13 0.02 -0.15 -0.27 -0.04 1.21 0.77 1cziE1 ILE 94 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.61 1cziE1 ILE 94 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.66 1cziE1 VAL 95 H 0.02 0.27 -0.04 -0.55 8.24 7.93 1cziE1 VAL 95 HA 0.04 0.07 0.60 -0.75 4.13 4.09 1cziE1 VAL 95 HB 0.02 0.04 0.12 -0.04 2.12 2.26 1cziE1 VAL 95 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.73 1cziE1 VAL 95 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 1cziE1 ASP 96 H 0.03 0.86 0.27 -0.55 8.40 9.02 1cziE1 ASP 96 HA 0.01 0.19 0.70 -0.75 4.63 4.77 1cziE1 ASP 96 HB2 -0.02 0.01 -0.06 -0.04 2.71 2.60 1cziE1 ASP 96 HB3 -0.02 0.04 0.21 -0.04 2.70 2.89 1cziE1 ILE 97 H 0.02 0.29 -0.07 -0.55 8.25 7.95 1cziE1 ILE 97 HA 0.05 -0.12 0.31 -0.75 4.18 3.67 1cziE1 ILE 97 HB 0.02 0.09 0.06 -0.04 1.89 2.02 1cziE1 ILE 97 HG12 0.02 0.03 -0.03 -0.04 1.49 1.48 1cziE1 ILE 97 HG13 0.04 -0.10 -0.03 -0.04 1.21 1.08 1cziE1 ILE 97 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1cziE1 ILE 97 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 1cziE1 GLN 98 H 0.06 0.02 0.00 -0.55 8.47 8.01 1cziE1 GLN 98 HA 0.11 -0.04 0.29 -0.75 4.36 3.96 1cziE1 GLN 98 HB2 -0.01 -0.03 -0.27 -0.04 2.15 1.80 1cziE1 GLN 98 HB3 -0.04 0.04 0.16 -0.04 2.02 2.14 1cziE1 GLN 98 HG2 -0.29 0.00 -0.02 -0.04 2.40 2.06 1cziE1 GLN 98 HG3 -0.05 -0.02 -0.00 -0.04 2.39 2.27 1cziE1 GLN 98 HE21 -0.11 -0.00 -0.03 -0.04 6.97 6.78 1cziE1 GLN 98 HE22 -0.17 0.02 -0.04 -0.04 7.69 7.46 1cziE1 GLN 99 H 0.15 0.58 0.15 -0.55 8.47 8.81 1cziE1 GLN 99 HA 0.15 0.11 0.81 -0.75 4.36 4.68 1cziE1 GLN 99 HB2 0.06 0.10 -0.01 -0.04 2.15 2.26 1cziE1 GLN 99 HB3 0.12 -0.00 0.16 -0.04 2.02 2.25 1cziE1 GLN 99 HG2 0.02 -0.12 -0.08 -0.04 2.40 2.17 1cziE1 GLN 99 HG3 0.25 0.05 -0.61 -0.04 2.39 2.03 1cziE1 GLN 99 HE21 0.08 0.20 -0.03 -0.04 6.97 7.18 1cziE1 GLN 99 HE22 0.20 0.64 0.13 -0.04 7.69 8.62 1cziE1 THR 100 H 0.09 0.16 0.22 -0.55 8.28 8.20 1cziE1 THR 100 HA -0.35 0.28 0.73 -0.75 4.39 4.30 1cziE1 THR 100 HB -0.19 0.04 0.09 -0.04 4.32 4.22 1cziE1 THR 100 HG23 -0.31 0.06 0.10 -0.04 1.22 1.03 1cziE1 VAL 101 H -0.07 0.65 0.38 -0.55 8.24 8.64 1cziE1 VAL 101 HA -0.09 0.21 0.84 -0.75 4.13 4.34 1cziE1 VAL 101 HB -0.00 0.01 -0.19 -0.04 2.12 1.89 1cziE1 VAL 101 HG13 0.01 0.02 -0.19 -0.04 0.97 0.76 1cziE1 VAL 101 HG23 -0.92 0.01 -0.28 -0.04 0.95 -0.28 1cziE1 GLY 102 H -0.14 0.84 0.52 -0.55 8.43 9.09 1cziE1 GLY 102 HA2 -0.00 0.19 0.71 -0.51 4.01 4.40 1cziE1 GLY 102 HA3 0.04 -0.09 0.26 -0.51 4.01 3.71 1cziE1 LEU 103 H 0.04 0.81 0.32 -0.55 8.37 9.00 1cziE1 LEU 103 HA 0.04 0.25 0.77 -0.75 4.35 4.66 1cziE1 LEU 103 HB2 0.16 -0.06 0.16 -0.04 1.64 1.86 1cziE1 LEU 103 HB3 0.15 -0.01 0.01 -0.04 1.64 1.75 1cziE1 LEU 103 HG 0.28 0.05 -0.16 -0.04 1.64 1.77 1cziE1 LEU 103 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1cziE1 LEU 103 HD23 0.19 0.03 -0.26 -0.04 0.89 0.81 1cziE1 SER 104 H 0.05 0.57 0.12 -0.55 8.46 8.65 1cziE1 SER 104 HA -0.21 0.11 0.38 -0.75 4.49 4.01 1cziE1 SER 104 HB2 -0.32 -0.03 -0.06 -0.04 3.95 3.51 1cziE1 SER 104 HB3 -0.10 0.06 -0.11 -0.04 3.93 3.74 1cziE1 THR 105 H -0.14 0.72 0.49 -0.55 8.28 8.80 1cziE1 THR 105 HA 0.03 0.17 0.52 -0.75 4.39 4.35 1cziE1 THR 105 HB -0.08 0.01 -0.19 -0.04 4.32 4.01 1cziE1 THR 105 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.98 1cziE1 GLN 106 H -0.14 0.36 0.31 -0.55 8.47 8.46 1cziE1 GLN 106 HA -0.05 -0.02 0.70 -0.75 4.36 4.23 1cziE1 GLN 106 HB2 -0.07 -0.02 0.06 -0.04 2.15 2.08 1cziE1 GLN 106 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.96 1cziE1 GLN 106 HG2 -0.04 0.11 -0.57 -0.04 2.40 1.85 1cziE1 GLN 106 HG3 -0.03 -0.00 -0.06 -0.04 2.39 2.25 1cziE1 GLN 106 HE21 -0.01 -0.11 0.08 -0.04 6.97 6.90 1cziE1 GLN 106 HE22 -0.01 0.45 0.28 -0.04 7.69 8.36 1cziE1 GLU 107 H -0.05 0.07 0.01 -0.55 8.60 8.09 1cziE1 GLU 107 HA -0.11 0.31 0.98 -0.75 4.29 4.71 1cziE1 GLU 107 HB2 -0.02 -0.12 0.12 -0.04 2.09 2.03 1cziE1 GLU 107 HB3 0.06 0.03 0.17 -0.04 1.99 2.21 1cziE1 GLU 107 HG2 -0.64 0.06 0.07 -0.04 2.34 1.79 1cziE1 GLU 107 HG3 -0.29 -0.15 -0.35 -0.04 2.34 1.51 1cziE1 PRO 108 HA 0.01 0.02 0.39 -0.51 4.44 4.36 1cziE1 PRO 108 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 1cziE1 PRO 108 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1cziE1 PRO 108 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 1cziE1 PRO 108 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.00 1cziE1 PRO 108 HD2 -0.04 0.18 -0.06 -0.04 3.68 3.71 1cziE1 PRO 108 HD3 -0.06 0.02 -0.50 -0.04 3.65 3.08 1cziE1 GLY 109 H 0.01 0.08 0.19 -0.55 8.43 8.17 1cziE1 GLY 109 HA2 0.02 0.06 0.39 -0.51 4.01 3.96 1cziE1 GLY 109 HA3 0.02 0.11 0.69 -0.51 4.01 4.32 1cziE1 ASP 110 H -0.00 0.16 0.17 -0.55 8.40 8.17 1cziE1 ASP 110 HA -0.09 0.23 0.84 -0.75 4.63 4.86 1cziE1 ASP 110 HB2 0.04 0.01 0.05 -0.04 2.71 2.77 1cziE1 ASP 110 HB3 0.05 0.06 0.11 -0.04 2.70 2.88 1cziE1 VAL 111 H -0.07 0.10 -0.03 -0.55 8.24 7.69 1cziE1 VAL 111 HA -0.09 0.14 0.30 -0.75 4.13 3.72 1cziE1 VAL 111 HB -0.61 -0.05 0.05 -0.04 2.12 1.47 1cziE1 VAL 111 HG13 -0.37 0.07 -0.23 -0.04 0.97 0.40 1cziE1 VAL 111 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.73 1cziE1 PHE 112 H -0.10 0.10 -0.10 -0.55 8.34 7.69 1cziE1 PHE 112 HA -0.15 0.17 0.68 -0.75 4.62 4.57 1cziE1 PHE 112 HB2 -0.00 -0.01 -0.03 -0.04 3.15 3.07 1cziE1 PHE 112 HB3 -0.07 0.19 -0.01 -0.04 3.06 3.13 1cziE1 PHE 112 HD2 0.12 0.10 -0.05 -0.04 7.28 7.41 1cziE1 PHE 112 HE2 0.16 -0.11 -0.07 -0.04 7.38 7.31 1cziE1 PHE 112 HZ 0.33 -0.04 -0.19 -0.04 7.32 7.38 1cziE1 THR 113 H -0.01 -0.07 -0.45 -0.55 8.28 7.21 1cziE1 THR 113 HA 0.02 0.07 0.29 -0.75 4.39 4.02 1cziE1 THR 113 HB -0.40 0.08 0.08 -0.04 4.32 4.04 1cziE1 THR 113 HG23 -0.63 0.01 -0.17 -0.04 1.22 0.39 1cziE1 TYR 114 H -0.02 0.20 -0.34 -0.55 8.29 7.57 1cziE1 TYR 114 HA -0.02 0.22 0.68 -0.75 4.56 4.69 1cziE1 TYR 114 HB2 -0.00 0.02 0.03 -0.04 3.06 3.06 1cziE1 TYR 114 HB3 -0.00 -0.03 0.09 -0.04 2.98 3.00 1cziE1 TYR 114 HD2 -0.01 0.07 -0.03 -0.04 7.15 7.14 1cziE1 TYR 114 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 1cziE1 ALA 115 H -0.03 0.08 -0.59 -0.55 8.40 7.30 1cziE1 ALA 115 HA -0.20 -0.05 0.54 -0.75 4.34 3.87 1cziE1 ALA 115 HB3 -0.86 0.07 0.14 -0.04 1.41 0.71 1cziE1 GLU 116 H -0.37 0.02 0.13 -0.55 8.60 7.84 1cziE1 GLU 116 HA -0.29 0.15 0.46 -0.75 4.29 3.86 1cziE1 GLU 116 HB2 -0.12 -0.07 0.11 -0.04 2.09 1.98 1cziE1 GLU 116 HB3 -0.75 -0.04 -0.09 -0.04 1.99 1.08 1cziE1 GLU 116 HG2 -0.34 -0.09 0.00 -0.04 2.34 1.88 1cziE1 GLU 116 HG3 -0.15 0.00 0.02 -0.04 2.34 2.17 1cziE1 PHE 117 H -1.36 0.03 -0.22 -0.55 8.34 6.24 1cziE1 PHE 117 HA -0.44 0.18 0.71 -0.75 4.62 4.31 1cziE1 PHE 117 HB2 -0.25 0.03 -0.22 -0.04 3.15 2.68 1cziE1 PHE 117 HB3 -0.62 -0.04 -0.29 -0.04 3.06 2.06 1cziE1 PHE 117 HD2 -0.20 0.04 -0.41 -0.04 7.28 6.67 1cziE1 PHE 117 HE2 0.08 -0.01 -0.12 -0.04 7.38 7.29 1cziE1 PHE 117 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 1cziE1 ASP 118 H 0.05 0.28 0.25 -0.55 8.40 8.44 1cziE1 ASP 118 HA -0.17 0.17 0.49 -0.75 4.63 4.37 1cziE1 ASP 118 HB2 0.17 0.05 0.34 -0.04 2.71 3.24 1cziE1 ASP 118 HB3 0.25 0.13 0.18 -0.04 2.70 3.22 1cziE1 GLY 119 H -0.13 0.38 0.36 -0.55 8.43 8.49 1cziE1 GLY 119 HA2 -1.26 0.15 0.91 -0.51 4.01 3.30 1cziE1 GLY 119 HA3 -0.72 0.21 0.41 -0.51 4.01 3.39 1cziE1 ILE 120 H -1.77 0.24 0.23 -0.55 8.25 6.40 1cziE1 ILE 120 HA -0.54 0.19 0.96 -0.75 4.18 4.03 1cziE1 ILE 120 HB -0.62 -0.05 0.05 -0.04 1.89 1.23 1cziE1 ILE 120 HG12 -0.27 -0.03 -0.07 -0.04 1.49 1.09 1cziE1 ILE 120 HG13 -0.49 0.06 -0.16 -0.04 1.21 0.57 1cziE1 ILE 120 HG23 -0.08 0.02 -0.18 -0.04 0.93 0.64 1cziE1 ILE 120 HD13 0.10 -0.00 -0.16 -0.04 0.88 0.78 1cziE1 LEU 121 H -0.35 0.67 0.15 -0.55 8.37 8.29 1cziE1 LEU 121 HA 0.01 0.10 0.87 -0.75 4.35 4.58 1cziE1 LEU 121 HB2 -0.42 0.02 -0.17 -0.04 1.64 1.02 1cziE1 LEU 121 HB3 -0.57 -0.05 0.04 -0.04 1.64 1.01 1cziE1 LEU 121 HG -0.35 -0.00 -0.02 -0.04 1.64 1.23 1cziE1 LEU 121 HD13 -0.29 0.00 -0.12 -0.04 0.93 0.48 1cziE1 LEU 121 HD23 -0.06 0.03 -0.38 -0.04 0.89 0.44 1cziE1 GLY 122 H 0.05 0.45 -0.33 -0.55 8.43 8.05 1cziE1 GLY 122 HA2 0.04 0.16 0.42 -0.51 4.01 4.12 1cziE1 GLY 122 HA3 0.09 -0.22 -0.30 -0.51 4.01 3.08 1cziE1 MET 123 H 0.08 0.30 0.48 -0.55 8.47 8.78 1cziE1 MET 123 HA -0.05 0.05 0.78 -0.75 4.52 4.55 1cziE1 MET 123 HB2 -0.14 -0.13 -0.16 -0.04 2.15 1.69 1cziE1 MET 123 HB3 -0.70 -0.01 0.08 -0.04 2.03 1.35 1cziE1 MET 123 HG2 -0.19 0.13 -0.72 -0.04 2.63 1.81 1cziE1 MET 123 HG3 -0.17 -0.08 -0.40 -0.04 2.56 1.88 1cziE1 MET 123 HE3 -0.70 -0.00 -0.05 -0.04 2.10 1.31 1cziE1 ALA 124 H 0.15 0.53 0.23 -0.55 8.40 8.77 1cziE1 ALA 124 HA 0.17 0.10 0.50 -0.75 4.34 4.35 1cziE1 ALA 124 HB3 0.08 0.01 -0.13 -0.04 1.41 1.32 1cziE1 TYR 125 H -0.02 0.49 0.03 -0.55 8.29 8.24 1cziE1 TYR 125 HA -0.06 0.17 0.55 -0.75 4.56 4.47 1cziE1 TYR 125 HB2 -0.21 0.03 -0.11 -0.04 3.06 2.73 1cziE1 TYR 125 HB3 -0.12 -0.06 -0.02 -0.04 2.98 2.75 1cziE1 TYR 125 HD2 -0.37 -0.01 -0.17 -0.04 7.15 6.56 1cziE1 TYR 125 HE2 -0.62 0.05 -0.00 -0.04 6.85 6.24 1cziE1 PRO 126 HA 0.05 0.08 0.51 -0.51 4.44 4.56 1cziE1 PRO 126 HB2 0.04 0.08 0.01 -0.04 2.28 2.36 1cziE1 PRO 126 HB3 0.06 0.06 0.14 -0.04 2.02 2.24 1cziE1 PRO 126 HG2 0.10 0.07 0.09 -0.04 2.03 2.25 1cziE1 PRO 126 HG3 0.10 0.06 0.10 -0.04 2.03 2.25 1cziE1 PRO 126 HD2 0.29 0.10 0.18 -0.04 3.68 4.21 1cziE1 PRO 126 HD3 0.11 0.17 0.20 -0.04 3.65 4.08 1cziE1 SER 127 H 0.04 0.13 -0.24 -0.55 8.46 7.84 1cziE1 SER 127 HA -0.03 0.08 0.29 -0.75 4.49 4.08 1cziE1 SER 127 HB2 -0.06 0.00 0.11 -0.04 3.95 3.96 1cziE1 SER 127 HB3 -0.05 -0.00 0.10 -0.04 3.93 3.94 1cziE1 LEU 128 H -0.01 0.36 -0.87 -0.55 8.37 7.29 1cziE1 LEU 128 HA -0.11 0.12 0.61 -0.75 4.35 4.21 1cziE1 LEU 128 HB2 -0.08 0.17 -0.05 -0.04 1.64 1.65 1cziE1 LEU 128 HB3 -0.06 -0.21 -0.23 -0.04 1.64 1.11 1cziE1 LEU 128 HG -0.28 -0.01 -0.05 -0.04 1.64 1.27 1cziE1 LEU 128 HD13 -0.45 -0.00 -0.32 -0.04 0.93 0.11 1cziE1 LEU 128 HD23 -0.41 -0.03 -0.21 -0.04 0.89 0.20 1cziE1 ALA 129 H -0.00 0.51 -0.10 -0.55 8.40 8.27 1cziE1 ALA 129 HA 0.02 -0.24 0.27 -0.75 4.34 3.63 1cziE1 ALA 129 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 1cziE1 SER 130 H 0.02 -0.07 0.05 -0.55 8.46 7.92 1cziE1 SER 130 HA -0.02 0.08 0.39 -0.75 4.49 4.19 1cziE1 SER 130 HB2 0.03 -0.05 0.03 -0.04 3.95 3.92 1cziE1 SER 130 HB3 0.02 0.09 0.12 -0.04 3.93 4.12 1cziE1 GLU 131 H -0.05 0.08 0.14 -0.55 8.60 8.23 1cziE1 GLU 131 HA -0.21 0.07 0.58 -0.75 4.29 3.98 1cziE1 GLU 131 HB2 -0.09 -0.02 0.14 -0.04 2.09 2.08 1cziE1 GLU 131 HB3 -0.91 0.03 -0.02 -0.04 1.99 1.05 1cziE1 GLU 131 HG2 -0.15 0.03 0.07 -0.04 2.34 2.25 1cziE1 GLU 131 HG3 -0.17 -0.01 0.04 -0.04 2.34 2.17 1cziE1 TYR 132 H -0.26 0.17 0.11 -0.55 8.29 7.76 1cziE1 TYR 132 HA 0.01 -0.01 0.30 -0.75 4.56 4.10 1cziE1 TYR 132 HB2 -0.03 0.26 0.12 -0.04 3.06 3.37 1cziE1 TYR 132 HB3 -0.02 -0.05 0.07 -0.04 2.98 2.94 1cziE1 TYR 132 HD2 -0.00 0.13 -0.15 -0.04 7.15 7.09 1cziE1 TYR 132 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 1cziE1 SER 133 H 0.02 0.34 -0.77 -0.55 8.46 7.50 1cziE1 SER 133 HA 0.02 0.10 0.43 -0.75 4.49 4.28 1cziE1 SER 133 HB2 0.04 -0.02 -0.21 -0.04 3.95 3.72 1cziE1 SER 133 HB3 0.04 0.14 -0.12 -0.04 3.93 3.94 1cziE1 ILE 134 H 0.04 0.19 0.15 -0.55 8.25 8.08 1cziE1 ILE 134 HA 0.05 0.21 0.87 -0.75 4.18 4.55 1cziE1 ILE 134 HB 0.08 -0.07 0.18 -0.04 1.89 2.03 1cziE1 ILE 134 HG12 0.07 -0.00 -0.06 -0.04 1.49 1.46 1cziE1 ILE 134 HG13 0.06 0.04 -0.44 -0.04 1.21 0.83 1cziE1 ILE 134 HG23 0.06 0.03 -0.14 -0.04 0.93 0.85 1cziE1 ILE 134 HD13 0.13 0.00 -0.02 -0.04 0.88 0.96 1cziE1 PRO 135 HA 0.08 0.16 0.48 -0.51 4.44 4.66 1cziE1 PRO 135 HB2 0.10 -0.17 -0.01 -0.04 2.28 2.16 1cziE1 PRO 135 HB3 0.08 0.14 0.04 -0.04 2.02 2.23 1cziE1 PRO 135 HG2 0.07 -0.04 -0.05 -0.04 2.03 1.97 1cziE1 PRO 135 HG3 0.06 0.06 -0.07 -0.04 2.03 2.03 1cziE1 PRO 135 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 1cziE1 PRO 135 HD3 0.05 0.21 -0.08 -0.04 3.65 3.79 1cziE1 VAL 136 H 0.03 0.23 0.19 -0.55 8.24 8.14 1cziE1 VAL 136 HA -0.01 0.15 0.36 -0.75 4.13 3.88 1cziE1 VAL 136 HB -0.10 0.04 0.09 -0.04 2.12 2.12 1cziE1 VAL 136 HG13 -0.10 0.00 -0.26 -0.04 0.97 0.58 1cziE1 VAL 136 HG23 -0.40 0.02 0.04 -0.04 0.95 0.56 1cziE1 PHE 137 H 0.15 0.19 -0.08 -0.55 8.34 8.04 1cziE1 PHE 137 HA -0.03 0.10 0.48 -0.75 4.62 4.43 1cziE1 PHE 137 HB2 -0.13 0.04 0.08 -0.04 3.15 3.10 1cziE1 PHE 137 HB3 0.06 0.05 0.01 -0.04 3.06 3.14 1cziE1 PHE 137 HD2 0.08 0.02 -0.09 -0.04 7.28 7.26 1cziE1 PHE 137 HE2 0.16 -0.03 -0.13 -0.04 7.38 7.33 1cziE1 PHE 137 HZ 0.17 0.01 -0.14 -0.04 7.32 7.32 1cziE1 ASP 138 H 0.14 0.10 -0.37 -0.55 8.40 7.72 1cziE1 ASP 138 HA 0.04 0.01 0.40 -0.75 4.63 4.33 1cziE1 ASP 138 HB2 0.07 0.28 0.05 -0.04 2.71 3.07 1cziE1 ASP 138 HB3 0.06 0.00 -0.01 -0.04 2.70 2.71 1cziE1 ASN 139 H 0.02 0.43 -0.17 -0.55 8.53 8.27 1cziE1 ASN 139 HA 0.02 0.05 0.57 -0.75 4.76 4.64 1cziE1 ASN 139 HB2 0.04 0.04 0.07 -0.04 2.88 2.98 1cziE1 ASN 139 HB3 0.01 0.06 0.00 -0.04 2.79 2.82 1cziE1 ASN 139 HD21 0.06 0.29 -0.14 -0.04 7.03 7.20 1cziE1 ASN 139 HD22 0.04 -0.10 -0.23 -0.04 7.74 7.41 1cziE1 MET 140 H -0.09 0.38 -0.35 -0.55 8.47 7.86 1cziE1 MET 140 HA -0.09 0.08 0.46 -0.75 4.52 4.21 1cziE1 MET 140 HB2 -0.31 0.17 0.26 -0.04 2.15 2.22 1cziE1 MET 140 HB3 -0.32 -0.10 -0.06 -0.04 2.03 1.52 1cziE1 MET 140 HG2 -0.08 -0.00 -0.09 -0.04 2.63 2.42 1cziE1 MET 140 HG3 -0.07 0.04 -0.02 -0.04 2.56 2.48 1cziE1 MET 140 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.96 1cziE1 MET 141 H -0.24 0.53 -0.01 -0.55 8.47 8.20 1cziE1 MET 141 HA -0.16 0.02 0.51 -0.75 4.52 4.14 1cziE1 MET 141 HB2 -0.04 0.06 0.11 -0.04 2.15 2.24 1cziE1 MET 141 HB3 -0.02 -0.01 -0.01 -0.04 2.03 1.95 1cziE1 MET 141 HG2 -0.39 -0.07 0.01 -0.04 2.63 2.14 1cziE1 MET 141 HG3 -0.41 0.30 -0.03 -0.04 2.56 2.38 1cziE1 MET 141 HE3 0.22 -0.01 -0.12 -0.04 2.10 2.15 1cziE1 ASN 142 H -0.02 0.53 -0.07 -0.55 8.53 8.42 1cziE1 ASN 142 HA 0.03 0.03 0.54 -0.75 4.76 4.60 1cziE1 ASN 142 HB2 0.01 0.09 0.14 -0.04 2.88 3.09 1cziE1 ASN 142 HB3 0.02 -0.04 0.05 -0.04 2.79 2.78 1cziE1 ASN 142 HD21 0.04 -0.11 -0.02 -0.04 7.03 6.89 1cziE1 ASN 142 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.66 1cziE1 ARG 143 H -0.01 0.35 -0.41 -0.55 8.46 7.84 1cziE1 ARG 143 HA 0.03 0.08 0.64 -0.75 4.34 4.33 1cziE1 ARG 143 HB2 -0.01 0.05 0.06 -0.04 1.90 1.96 1cziE1 ARG 143 HB3 0.01 -0.06 0.09 -0.04 1.80 1.80 1cziE1 ARG 143 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.54 1cziE1 ARG 143 HG3 0.01 0.03 -0.00 -0.04 1.67 1.67 1cziE1 ARG 143 HD2 0.01 0.00 -0.11 -0.04 3.22 3.09 1cziE1 ARG 143 HD3 0.01 -0.11 -0.03 -0.04 3.22 3.04 1cziE1 HIS 144 H 0.04 0.09 -0.79 -0.55 8.41 7.20 1cziE1 HIS 144 HA -0.04 -0.07 0.42 -0.75 4.63 4.19 1cziE1 HIS 144 HB2 -0.01 0.00 -0.03 -0.04 3.26 3.18 1cziE1 HIS 144 HB3 -0.01 0.06 -0.05 -0.04 3.20 3.16 1cziE1 HIS 144 HD2 -0.00 -0.06 0.06 -0.04 6.97 6.92 1cziE1 HIS 144 HE1 0.00 -0.06 0.02 -0.04 7.75 7.67 1cziE1 LEU 145 H -0.15 0.52 0.10 -0.55 8.37 8.30 1cziE1 LEU 145 HA -0.05 0.34 0.69 -0.75 4.35 4.57 1cziE1 LEU 145 HB2 -0.08 -0.11 -0.03 -0.04 1.64 1.38 1cziE1 LEU 145 HB3 -0.04 -0.09 0.04 -0.04 1.64 1.51 1cziE1 LEU 145 HG -0.01 0.11 -0.30 -0.04 1.64 1.40 1cziE1 LEU 145 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1cziE1 LEU 145 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1cziE1 VAL 146 H -0.29 0.05 -0.10 -0.55 8.24 7.36 1cziE1 VAL 146 HA -0.09 0.42 1.05 -0.75 4.13 4.76 1cziE1 VAL 146 HB -0.02 0.09 0.09 -0.04 2.12 2.23 1cziE1 VAL 146 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 1cziE1 VAL 146 HG23 -0.31 -0.05 -0.22 -0.04 0.95 0.33 1cziE1 ALA 147 H -0.02 0.51 0.26 -0.55 8.40 8.59 1cziE1 ALA 147 HA -0.03 0.05 0.28 -0.75 4.34 3.89 1cziE1 ALA 147 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1cziE1 GLN 148 H 0.04 0.13 0.17 -0.55 8.47 8.26 1cziE1 GLN 148 HA 0.04 0.22 0.80 -0.75 4.36 4.66 1cziE1 GLN 148 HB2 0.09 -0.11 -0.15 -0.04 2.15 1.94 1cziE1 GLN 148 HB3 0.05 -0.02 0.02 -0.04 2.02 2.04 1cziE1 GLN 148 HG2 0.04 0.04 -0.25 -0.04 2.40 2.20 1cziE1 GLN 148 HG3 0.06 0.24 0.07 -0.04 2.39 2.72 1cziE1 GLN 148 HE21 0.04 -0.05 -0.06 -0.04 6.97 6.85 1cziE1 GLN 148 HE22 0.03 0.03 -0.06 -0.04 7.69 7.65 1cziE1 ASP 149 H 0.09 0.19 0.07 -0.55 8.40 8.20 1cziE1 ASP 149 HA 0.15 0.18 0.57 -0.75 4.63 4.78 1cziE1 ASP 149 HB2 0.16 -0.16 0.26 -0.04 2.71 2.92 1cziE1 ASP 149 HB3 0.21 0.02 0.14 -0.04 2.70 3.02 1cziE1 LEU 150 H 0.40 0.71 -0.06 -0.55 8.37 8.87 1cziE1 LEU 150 HA 0.06 0.26 0.92 -0.75 4.35 4.84 1cziE1 LEU 150 HB2 0.14 -0.04 -0.32 -0.04 1.64 1.39 1cziE1 LEU 150 HB3 0.12 0.07 -0.34 -0.04 1.64 1.45 1cziE1 LEU 150 HG 0.08 -0.10 -0.27 -0.04 1.64 1.32 1cziE1 LEU 150 HD13 0.05 0.01 -0.22 -0.04 0.93 0.73 1cziE1 LEU 150 HD23 0.12 0.04 -0.26 -0.04 0.89 0.74 1cziE1 PHE 151 H -0.38 0.61 0.38 -0.55 8.34 8.40 1cziE1 PHE 151 HA -0.03 0.21 0.95 -0.75 4.62 4.99 1cziE1 PHE 151 HB2 -0.26 0.10 0.13 -0.04 3.15 3.07 1cziE1 PHE 151 HB3 -0.51 -0.04 0.12 -0.04 3.06 2.59 1cziE1 PHE 151 HD2 -1.26 -0.01 -0.15 -0.04 7.28 5.81 1cziE1 PHE 151 HE2 -0.95 -0.01 -0.02 -0.04 7.38 6.36 1cziE1 PHE 151 HZ -0.47 0.19 0.07 -0.04 7.32 7.07 1cziE1 SER 152 H 0.10 0.76 0.50 -0.55 8.46 9.27 1cziE1 SER 152 HA -0.11 0.19 1.30 -0.75 4.49 5.11 1cziE1 SER 152 HB2 -0.42 0.12 0.08 -0.04 3.95 3.69 1cziE1 SER 152 HB3 -0.04 -0.07 -0.01 -0.04 3.93 3.77 1cziE1 VAL 153 H -0.26 0.82 0.46 -0.55 8.24 8.71 1cziE1 VAL 153 HA -0.06 0.24 1.15 -0.75 4.13 4.70 1cziE1 VAL 153 HB 0.04 -0.02 0.15 -0.04 2.12 2.24 1cziE1 VAL 153 HG13 -0.13 -0.01 -0.07 -0.04 0.97 0.73 1cziE1 VAL 153 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 1cziE1 TYR 154 H -0.02 0.53 0.39 -0.55 8.29 8.64 1cziE1 TYR 154 HA 0.09 0.19 0.87 -0.75 4.56 4.96 1cziE1 TYR 154 HB2 0.09 -0.00 0.05 -0.04 3.06 3.16 1cziE1 TYR 154 HB3 -0.44 -0.01 0.24 -0.04 2.98 2.73 1cziE1 TYR 154 HD2 -0.24 0.01 0.12 -0.04 7.15 6.99 1cziE1 TYR 154 HE2 0.02 0.16 -0.02 -0.04 6.85 6.96 1cziE1 MET 155 H -0.62 0.35 0.10 -0.55 8.47 7.75 1cziE1 MET 155 HA -0.62 0.03 0.92 -0.75 4.52 4.10 1cziE1 MET 155 HB2 -0.39 0.13 -0.15 -0.04 2.15 1.70 1cziE1 MET 155 HB3 -0.53 -0.01 -0.07 -0.04 2.03 1.38 1cziE1 MET 155 HG2 -0.97 -0.04 -0.11 -0.04 2.63 1.47 1cziE1 MET 155 HG3 -0.45 -0.01 -0.52 -0.04 2.56 1.54 1cziE1 MET 155 HE3 -0.30 0.01 -0.04 -0.04 2.10 1.73 1cziE1 ASP 156 H -0.40 0.21 0.07 -0.55 8.40 7.73 1cziE1 ASP 156 HA 0.09 -0.15 0.07 -0.75 4.63 3.88 1cziE1 ASP 156 HB2 0.03 -0.14 0.06 -0.04 2.71 2.62 1cziE1 ASP 156 HB3 -0.01 0.26 -0.04 -0.04 2.70 2.87 1cziE1 ARG 157 H 0.01 -0.02 0.09 -0.55 8.46 7.99 1cziE1 ARG 157 HA -0.01 -0.08 0.37 -0.75 4.34 3.87 1cziE1 ARG 157 HB2 -0.01 0.01 0.05 -0.04 1.90 1.92 1cziE1 ARG 157 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.81 1cziE1 ARG 157 HG2 0.01 0.16 -0.62 -0.04 1.67 1.18 1cziE1 ARG 157 HG3 -0.00 0.05 -0.12 -0.04 1.67 1.56 1cziE1 ARG 157 HD2 0.00 -0.08 -0.01 -0.04 3.22 3.10 1cziE1 ARG 157 HD3 0.00 0.07 -0.09 -0.04 3.22 3.16 1cziE1 ASN 158 H -0.00 -0.01 0.17 -0.55 8.53 8.15 1cziE1 ASN 158 HA 0.01 -0.04 0.46 -0.75 4.76 4.44 1cziE1 ASN 158 HB2 0.01 0.15 -0.12 -0.04 2.88 2.88 1cziE1 ASN 158 HB3 0.01 0.03 -0.07 -0.04 2.79 2.72 1cziE1 ASN 158 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 1cziE1 ASN 158 HD22 0.00 0.01 0.05 -0.04 7.74 7.77 1cziE1 GLY 159 H 0.01 0.07 0.15 -0.55 8.43 8.12 1cziE1 GLY 159 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1cziE1 GLY 159 HA3 0.02 0.08 0.44 -0.51 4.01 4.04 1cziE1 GLN 161 H 0.02 -0.02 -0.14 -0.55 8.47 7.79 1cziE1 GLN 161 HA 0.05 0.29 0.12 -0.75 4.36 4.06 1cziE1 GLN 161 HB2 0.02 0.29 -0.90 -0.04 2.15 1.53 1cziE1 GLN 161 HB3 0.01 -0.37 -0.49 -0.04 2.02 1.13 1cziE1 GLN 161 HG2 0.01 0.08 -0.49 -0.04 2.40 1.95 1cziE1 GLN 161 HG3 0.00 -0.07 -0.28 -0.04 2.39 2.00 1cziE1 GLN 161 HE21 -0.01 0.07 0.06 -0.04 6.97 7.05 1cziE1 GLN 161 HE22 -0.01 0.08 -0.04 -0.04 7.69 7.68 1cziE1 GLU 162 H 0.07 0.22 -0.09 -0.55 8.60 8.25 1cziE1 GLU 162 HA 0.05 0.13 0.78 -0.75 4.29 4.50 1cziE1 GLU 162 HB2 0.17 -0.02 0.10 -0.04 2.09 2.30 1cziE1 GLU 162 HB3 0.09 0.01 0.06 -0.04 1.99 2.11 1cziE1 GLU 162 HG2 0.06 0.14 -0.99 -0.04 2.34 1.51 1cziE1 GLU 162 HG3 0.09 -0.00 -0.20 -0.04 2.34 2.19 1cziE1 SER 163 H 0.01 0.18 0.13 -0.55 8.46 8.22 1cziE1 SER 163 HA -0.17 0.12 0.69 -0.75 4.49 4.37 1cziE1 SER 163 HB2 0.04 0.20 0.09 -0.04 3.95 4.24 1cziE1 SER 163 HB3 -0.10 0.11 0.16 -0.04 3.93 4.05 1cziE1 MET 164 H -0.12 0.51 0.32 -0.55 8.47 8.63 1cziE1 MET 164 HA -0.05 0.18 1.22 -0.75 4.52 5.12 1cziE1 MET 164 HB2 -0.04 0.11 -0.36 -0.04 2.15 1.81 1cziE1 MET 164 HB3 -0.41 -0.05 0.02 -0.04 2.03 1.55 1cziE1 MET 164 HG2 0.20 -0.07 -0.20 -0.04 2.63 2.52 1cziE1 MET 164 HG3 0.02 0.05 -0.30 -0.04 2.56 2.29 1cziE1 MET 164 HE3 0.14 0.04 -0.15 -0.04 2.10 2.08 1cziE1 LEU 165 H -0.12 0.59 0.30 -0.55 8.37 8.60 1cziE1 LEU 165 HA -0.08 0.34 1.16 -0.75 4.35 5.02 1cziE1 LEU 165 HB2 -0.25 -0.02 0.12 -0.04 1.64 1.44 1cziE1 LEU 165 HB3 -0.39 0.02 0.19 -0.04 1.64 1.41 1cziE1 LEU 165 HG -0.29 -0.02 -0.36 -0.04 1.64 0.94 1cziE1 LEU 165 HD13 -0.22 0.04 -0.08 -0.04 0.93 0.62 1cziE1 LEU 165 HD23 -1.10 -0.02 -0.06 -0.04 0.89 -0.33 1cziE1 THR 166 H 0.03 0.83 0.42 -0.55 8.28 9.02 1cziE1 THR 166 HA 0.04 0.31 1.31 -0.75 4.39 5.29 1cziE1 THR 166 HB 0.15 0.02 0.04 -0.04 4.32 4.49 1cziE1 THR 166 HG23 0.11 -0.02 -0.21 -0.04 1.22 1.06 1cziE1 LEU 167 H 0.06 0.83 0.47 -0.55 8.37 9.18 1cziE1 LEU 167 HA 0.21 0.14 1.20 -0.75 4.35 5.15 1cziE1 LEU 167 HB2 0.08 -0.03 0.25 -0.04 1.64 1.90 1cziE1 LEU 167 HB3 0.24 0.05 0.11 -0.04 1.64 2.00 1cziE1 LEU 167 HG -0.05 0.00 -0.18 -0.04 1.64 1.38 1cziE1 LEU 167 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1cziE1 LEU 167 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 1cziE1 GLY 168 H 0.26 0.86 0.51 -0.55 8.43 9.51 1cziE1 GLY 168 HA2 0.13 0.28 0.61 -0.51 4.01 4.53 1cziE1 GLY 168 HA3 0.08 0.12 0.89 -0.51 4.01 4.60 1cziE1 ALA 169 H 0.14 0.18 -0.28 -0.55 8.40 7.89 1cziE1 ALA 169 HA 0.11 0.13 0.64 -0.75 4.34 4.46 1cziE1 ALA 169 HB3 0.09 0.03 -0.19 -0.04 1.41 1.30 1cziE1 ILE 170 H 0.14 0.27 0.07 -0.55 8.25 8.17 1cziE1 ILE 170 HA 0.29 0.13 0.61 -0.75 4.18 4.46 1cziE1 ILE 170 HB 0.22 0.00 0.01 -0.04 1.89 2.08 1cziE1 ILE 170 HG12 0.25 0.04 -0.16 -0.04 1.49 1.58 1cziE1 ILE 170 HG13 0.20 -0.05 -0.57 -0.04 1.21 0.76 1cziE1 ILE 170 HG23 0.45 0.00 -0.36 -0.04 0.93 0.99 1cziE1 ILE 170 HD13 0.35 0.00 -0.17 -0.04 0.88 1.02 1cziE1 ASP 171 H 0.42 0.20 -0.05 -0.55 8.40 8.42 1cziE1 ASP 171 HA 0.02 0.26 0.91 -0.75 4.63 5.07 1cziE1 ASP 171 HB2 0.24 0.02 -0.05 -0.04 2.71 2.88 1cziE1 ASP 171 HB3 0.42 0.01 0.08 -0.04 2.70 3.17 1cziE1 PRO 172 HA -0.69 0.10 0.16 -0.51 4.44 3.49 1cziE1 PRO 172 HB2 -0.31 0.08 -0.02 -0.04 2.28 1.99 1cziE1 PRO 172 HB3 -0.20 0.04 0.02 -0.04 2.02 1.84 1cziE1 PRO 172 HG2 -0.13 0.04 0.03 -0.04 2.03 1.92 1cziE1 PRO 172 HG3 -0.05 0.06 0.03 -0.04 2.03 2.03 1cziE1 PRO 172 HD2 -0.12 0.06 0.19 -0.04 3.68 3.78 1cziE1 PRO 172 HD3 -0.00 0.42 0.21 -0.04 3.65 4.23 1cziE1 SER 173 H -0.41 0.04 -0.55 -0.55 8.46 6.99 1cziE1 SER 173 HA -0.37 0.19 0.47 -0.75 4.49 4.03 1cziE1 SER 173 HB2 -0.42 0.04 0.08 -0.04 3.95 3.61 1cziE1 SER 173 HB3 -0.29 0.01 0.04 -0.04 3.93 3.64 1cziE1 TYR 174 H -0.50 0.33 -0.49 -0.55 8.29 7.08 1cziE1 TYR 174 HA -0.62 0.14 0.67 -0.75 4.56 4.01 1cziE1 TYR 174 HB2 -0.83 0.22 0.06 -0.04 3.06 2.47 1cziE1 TYR 174 HB3 -0.60 -0.05 0.08 -0.04 2.98 2.38 1cziE1 TYR 174 HD2 -0.51 0.00 0.00 -0.04 7.15 6.61 1cziE1 TYR 174 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 1cziE1 TYR 175 H -0.58 0.37 -0.24 -0.55 8.29 7.30 1cziE1 TYR 175 HA -0.13 0.18 0.80 -0.75 4.56 4.67 1cziE1 TYR 175 HB2 -0.02 0.10 -0.22 -0.04 3.06 2.87 1cziE1 TYR 175 HB3 -0.15 -0.07 -0.34 -0.04 2.98 2.38 1cziE1 TYR 175 HD2 -0.44 0.11 -0.48 -0.04 7.15 6.30 1cziE1 TYR 175 HE2 -0.01 -0.03 -0.33 -0.04 6.85 6.44 1cziE1 THR 176 H 0.16 0.81 0.21 -0.55 8.28 8.90 1cziE1 THR 176 HA -0.07 0.13 0.77 -0.75 4.39 4.47 1cziE1 THR 176 HB -0.03 0.01 -0.10 -0.04 4.32 4.15 1cziE1 THR 176 HG23 0.03 0.07 -0.09 -0.04 1.22 1.19 1cziE1 GLY 177 H 0.02 0.10 0.15 -0.55 8.43 8.15 1cziE1 GLY 177 HA2 0.05 -0.00 0.34 -0.51 4.01 3.89 1cziE1 GLY 177 HA3 0.08 0.07 0.56 -0.51 4.01 4.21 1cziE1 SER 178 H 0.02 0.18 0.23 -0.55 8.46 8.35 1cziE1 SER 178 HA 0.10 0.12 0.74 -0.75 4.49 4.69 1cziE1 SER 178 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.89 1cziE1 SER 178 HB3 -0.08 0.12 -0.01 -0.04 3.93 3.91 1cziE1 LEU 179 H -0.09 0.09 0.05 -0.55 8.37 7.87 1cziE1 LEU 179 HA -0.54 0.26 0.53 -0.75 4.35 3.85 1cziE1 LEU 179 HB2 0.09 -0.05 0.05 -0.04 1.64 1.69 1cziE1 LEU 179 HB3 -0.47 -0.03 -0.23 -0.04 1.64 0.87 1cziE1 LEU 179 HG -0.98 0.01 -0.20 -0.04 1.64 0.43 1cziE1 LEU 179 HD13 0.16 -0.02 -0.18 -0.04 0.93 0.85 1cziE1 LEU 179 HD23 -0.71 0.01 -0.50 -0.04 0.89 -0.36 1cziE1 HIS 180 H -0.45 0.87 0.37 -0.55 8.41 8.65 1cziE1 HIS 180 HA 0.02 0.06 0.74 -0.75 4.63 4.69 1cziE1 HIS 180 HB2 0.01 0.01 0.16 -0.04 3.26 3.40 1cziE1 HIS 180 HB3 -0.00 0.03 0.04 -0.04 3.20 3.22 1cziE1 HIS 180 HD2 -0.05 0.01 0.05 -0.04 6.97 6.93 1cziE1 HIS 180 HE1 -0.01 -0.06 -0.04 -0.04 7.75 7.60 1cziE1 TRP 181 H 0.33 0.17 0.11 -0.55 7.97 8.04 1cziE1 TRP 181 HA -0.07 0.25 0.87 -0.75 4.62 4.91 1cziE1 TRP 181 HB2 -0.01 0.01 0.05 -0.04 3.23 3.24 1cziE1 TRP 181 HB3 -0.02 -0.02 -0.15 -0.04 3.23 3.00 1cziE1 TRP 181 HD1 -0.03 0.07 -0.12 -0.04 7.22 7.11 1cziE1 TRP 181 HE1 -0.07 0.06 -0.19 -0.04 10.20 9.96 1cziE1 TRP 181 HE3 -0.07 -0.03 -0.44 -0.04 7.59 7.01 1cziE1 TRP 181 HZ2 -0.05 0.01 -0.16 -0.04 7.44 7.20 1cziE1 TRP 181 HZ3 -0.13 0.01 -0.24 -0.04 7.13 6.73 1cziE1 TRP 181 HH2 -0.09 -0.02 -0.18 -0.04 7.19 6.87 1cziE1 VAL 182 H -0.08 0.87 0.35 -0.55 8.24 8.84 1cziE1 VAL 182 HA -0.01 0.17 0.89 -0.75 4.13 4.43 1cziE1 VAL 182 HB -0.43 -0.05 0.15 -0.04 2.12 1.75 1cziE1 VAL 182 HG13 -0.29 0.01 -0.03 -0.04 0.97 0.62 1cziE1 VAL 182 HG23 -0.39 0.05 -0.10 -0.04 0.95 0.47 1cziE1 PRO 183 HA 0.15 0.12 0.57 -0.51 4.44 4.78 1cziE1 PRO 183 HB2 0.09 -0.03 -0.02 -0.04 2.28 2.28 1cziE1 PRO 183 HB3 0.09 0.10 0.09 -0.04 2.02 2.25 1cziE1 PRO 183 HG2 0.06 -0.02 0.12 -0.04 2.03 2.15 1cziE1 PRO 183 HG3 0.07 0.06 0.08 -0.04 2.03 2.20 1cziE1 PRO 183 HD2 0.05 0.02 0.29 -0.04 3.68 4.00 1cziE1 PRO 183 HD3 0.08 0.32 0.18 -0.04 3.65 4.19 1cziE1 VAL 184 H 0.21 0.68 0.40 -0.55 8.24 8.98 1cziE1 VAL 184 HA 0.26 0.24 0.88 -0.75 4.13 4.75 1cziE1 VAL 184 HB 0.17 0.06 0.17 -0.04 2.12 2.48 1cziE1 VAL 184 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.76 1cziE1 VAL 184 HG23 0.51 -0.02 -0.25 -0.04 0.95 1.15 1cziE1 THR 185 H 0.12 0.18 0.12 -0.55 8.28 8.15 1cziE1 THR 185 HA 0.04 0.10 0.35 -0.75 4.39 4.12 1cziE1 THR 185 HB 0.03 -0.00 -0.04 -0.04 4.32 4.26 1cziE1 THR 185 HG23 0.07 0.03 0.02 -0.04 1.22 1.30 1cziE1 VAL 186 H 0.00 0.06 -0.04 -0.55 8.24 7.71 1cziE1 VAL 186 HA -0.08 0.19 0.79 -0.75 4.13 4.27 1cziE1 VAL 186 HB -0.01 -0.09 0.10 -0.04 2.12 2.08 1cziE1 VAL 186 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.70 1cziE1 VAL 186 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1cziE1 GLN 187 H -0.25 0.25 0.06 -0.55 8.47 7.99 1cziE1 GLN 187 HA -0.82 0.17 0.79 -0.75 4.36 3.75 1cziE1 GLN 187 HB2 -0.56 -0.02 0.21 -0.04 2.15 1.74 1cziE1 GLN 187 HB3 -2.15 -0.03 0.05 -0.04 2.02 -0.14 1cziE1 GLN 187 HG2 -0.57 0.02 -0.02 -0.04 2.40 1.79 1cziE1 GLN 187 HG3 -0.31 0.07 -0.08 -0.04 2.39 2.03 1cziE1 GLN 187 HE21 -0.05 -0.02 0.03 -0.04 6.97 6.89 1cziE1 GLN 187 HE22 -0.08 0.12 0.04 -0.04 7.69 7.73 1cziE1 GLN 188 H -0.22 0.50 0.18 -0.55 8.47 8.38 1cziE1 GLN 188 HA -0.14 0.05 0.38 -0.75 4.36 3.90 1cziE1 GLN 188 HB2 -0.11 -0.04 -0.10 -0.04 2.15 1.86 1cziE1 GLN 188 HB3 -0.31 0.01 -0.17 -0.04 2.02 1.51 1cziE1 GLN 188 HG2 -0.14 0.02 -0.12 -0.04 2.40 2.13 1cziE1 GLN 188 HG3 -0.13 0.11 -0.10 -0.04 2.39 2.23 1cziE1 GLN 188 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.82 1cziE1 GLN 188 HE22 -0.06 0.01 -0.10 -0.04 7.69 7.49 1cziE1 TYR 189 H 0.00 0.15 0.15 -0.55 8.29 8.05 1cziE1 TYR 189 HA 0.04 0.16 0.63 -0.75 4.56 4.63 1cziE1 TYR 189 HB2 0.01 0.00 0.02 -0.04 3.06 3.04 1cziE1 TYR 189 HB3 0.08 0.01 0.00 -0.04 2.98 3.03 1cziE1 TYR 189 HD2 0.06 -0.02 0.00 -0.04 7.15 7.15 1cziE1 TYR 189 HE2 0.05 0.13 0.01 -0.04 6.85 7.00 1cziE1 TRP 190 H 0.49 0.27 0.10 -0.55 7.97 8.28 1cziE1 TRP 190 HA 0.33 0.19 0.81 -0.75 4.62 5.19 1cziE1 TRP 190 HB2 0.30 0.07 0.34 -0.04 3.23 3.90 1cziE1 TRP 190 HB3 0.30 0.02 0.17 -0.04 3.23 3.69 1cziE1 TRP 190 HD1 0.17 0.27 0.16 -0.04 7.22 7.79 1cziE1 TRP 190 HE1 0.10 0.61 0.09 -0.04 10.20 10.96 1cziE1 TRP 190 HE3 0.25 0.02 -0.06 -0.04 7.59 7.76 1cziE1 TRP 190 HZ2 -0.13 0.07 -0.08 -0.04 7.44 7.26 1cziE1 TRP 190 HZ3 0.15 0.06 -0.17 -0.04 7.13 7.13 1cziE1 TRP 190 HH2 -0.10 -0.06 -0.42 -0.04 7.19 6.57 1cziE1 GLN 191 H 0.13 0.52 -0.18 -0.55 8.47 8.39 1cziE1 GLN 191 HA -0.19 0.35 0.86 -0.75 4.36 4.62 1cziE1 GLN 191 HB2 0.08 -0.12 -0.02 -0.04 2.15 2.05 1cziE1 GLN 191 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 1cziE1 GLN 191 HG2 -0.02 -0.00 -0.05 -0.04 2.40 2.29 1cziE1 GLN 191 HG3 -0.08 0.05 -0.09 -0.04 2.39 2.23 1cziE1 GLN 191 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 1cziE1 GLN 191 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 1cziE1 PHE 192 H -0.36 0.70 0.50 -0.55 8.34 8.64 1cziE1 PHE 192 HA 0.05 0.01 0.78 -0.75 4.62 4.71 1cziE1 PHE 192 HB2 0.02 0.03 0.09 -0.04 3.15 3.25 1cziE1 PHE 192 HB3 0.07 0.12 -0.19 -0.04 3.06 3.03 1cziE1 PHE 192 HD2 0.01 0.03 -0.51 -0.04 7.28 6.77 1cziE1 PHE 192 HE2 -0.15 -0.04 -0.15 -0.04 7.38 6.99 1cziE1 PHE 192 HZ -0.30 -0.02 -0.18 -0.04 7.32 6.78 1cziE1 THR 193 H 0.22 0.22 0.23 -0.55 8.28 8.40 1cziE1 THR 193 HA 0.10 0.23 0.87 -0.75 4.39 4.85 1cziE1 THR 193 HB 0.08 -0.03 0.12 -0.04 4.32 4.45 1cziE1 THR 193 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 1cziE1 VAL 194 H 0.05 0.73 0.38 -0.55 8.24 8.85 1cziE1 VAL 194 HA 0.06 0.14 0.93 -0.75 4.13 4.50 1cziE1 VAL 194 HB -0.08 -0.05 0.09 -0.04 2.12 2.04 1cziE1 VAL 194 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.69 1cziE1 VAL 194 HG23 0.15 0.01 -0.15 -0.04 0.95 0.92 1cziE1 ASP 195 H 0.00 0.24 0.20 -0.55 8.40 8.29 1cziE1 ASP 195 HA -0.02 0.04 0.41 -0.75 4.63 4.31 1cziE1 ASP 195 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.63 1cziE1 ASP 195 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 1cziE1 SER 196 H -0.09 0.34 0.05 -0.55 8.46 8.21 1cziE1 SER 196 HA -0.17 0.29 0.51 -0.75 4.49 4.37 1cziE1 SER 196 HB2 -0.11 -0.03 0.04 -0.04 3.95 3.81 1cziE1 SER 196 HB3 -0.07 0.24 -0.12 -0.04 3.93 3.94 1cziE1 VAL 197 H -0.26 0.50 0.17 -0.55 8.24 8.10 1cziE1 VAL 197 HA -0.49 0.31 0.95 -0.75 4.13 4.14 1cziE1 VAL 197 HB -0.44 -0.09 0.00 -0.04 2.12 1.55 1cziE1 VAL 197 HG13 -0.47 0.01 -0.24 -0.04 0.97 0.22 1cziE1 VAL 197 HG23 -1.54 -0.00 -0.22 -0.04 0.95 -0.86 1cziE1 THR 198 H -0.17 0.77 0.26 -0.55 8.28 8.58 1cziE1 THR 198 HA -0.09 0.42 0.92 -0.75 4.39 4.89 1cziE1 THR 198 HB -0.05 -0.09 -0.48 -0.04 4.32 3.66 1cziE1 THR 198 HG23 -0.08 0.02 -0.40 -0.04 1.22 0.72 1cziE1 ILE 199 H -0.05 0.79 0.11 -0.55 8.25 8.56 1cziE1 ILE 199 HA -0.00 0.27 0.75 -0.75 4.18 4.43 1cziE1 ILE 199 HB -0.04 0.02 0.16 -0.04 1.89 1.99 1cziE1 ILE 199 HG12 -0.05 0.05 -0.12 -0.04 1.49 1.33 1cziE1 ILE 199 HG13 -0.09 -0.10 -0.26 -0.04 1.21 0.72 1cziE1 ILE 199 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.87 1cziE1 ILE 199 HD13 -0.09 0.02 -0.12 -0.04 0.88 0.65 1cziE1 SER 200 H 0.00 0.19 0.06 -0.55 8.46 8.17 1cziE1 SER 200 HA 0.00 0.05 0.33 -0.75 4.49 4.12 1cziE1 SER 200 HB2 0.00 0.30 -0.10 -0.04 3.95 4.11 1cziE1 SER 200 HB3 0.00 0.00 0.29 -0.04 3.93 4.18 1cziE1 GLY 201 H -0.01 0.03 -0.08 -0.55 8.43 7.81 1cziE1 GLY 201 HA2 -0.02 -0.00 0.22 -0.51 4.01 3.69 1cziE1 GLY 201 HA3 -0.02 0.15 0.36 -0.51 4.01 3.99 1cziE1 VAL 202 H -0.02 0.25 -1.03 -0.55 8.24 6.89 1cziE1 VAL 202 HA -0.03 0.10 0.71 -0.75 4.13 4.16 1cziE1 VAL 202 HB -0.03 0.13 0.05 -0.04 2.12 2.23 1cziE1 VAL 202 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1cziE1 VAL 202 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.90 1cziE1 VAL 203 H -0.04 0.17 0.10 -0.55 8.24 7.91 1cziE1 VAL 203 HA -0.09 0.39 0.66 -0.75 4.13 4.33 1cziE1 VAL 203 HB -0.04 -0.02 0.13 -0.04 2.12 2.14 1cziE1 VAL 203 HG13 -0.08 -0.03 -0.09 -0.04 0.97 0.73 1cziE1 VAL 203 HG23 -0.04 0.00 0.04 -0.04 0.95 0.91 1cziE1 VAL 204 H -0.11 0.55 0.31 -0.55 8.24 8.45 1cziE1 VAL 204 HA -0.05 0.13 0.55 -0.75 4.13 4.01 1cziE1 VAL 204 HB -0.08 0.00 -0.11 -0.04 2.12 1.89 1cziE1 VAL 204 HG13 -0.07 0.04 -0.10 -0.04 0.97 0.80 1cziE1 VAL 204 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.57 1cziE1 ALA 205 H -0.11 0.31 0.11 -0.55 8.40 8.17 1cziE1 ALA 205 HA 0.04 0.11 0.65 -0.75 4.34 4.38 1cziE1 ALA 205 HB3 0.12 0.03 -0.16 -0.04 1.41 1.36 1cziE1 CYS 206 H 0.13 0.14 0.11 -0.55 8.50 8.33 1cziE1 CYS 206 HA 0.02 0.10 0.22 -0.75 4.58 4.16 1cziE1 CYS 206 HB2 -0.54 -0.02 -0.22 -0.04 2.97 2.15 1cziE1 CYS 206 HB3 -0.34 -0.02 -0.10 -0.04 2.97 2.46 1cziE1 GLU 207 H 0.00 0.01 -0.23 -0.55 8.60 7.84 1cziE1 GLU 207 HA -0.04 0.09 0.59 -0.75 4.29 4.18 1cziE1 GLU 207 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1cziE1 GLU 207 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.96 1cziE1 GLU 207 HG2 -0.02 0.05 -0.06 -0.04 2.34 2.26 1cziE1 GLU 207 HG3 -0.03 -0.09 -0.30 -0.04 2.34 1.89 1cziE1 GLY 208 H -0.02 0.18 0.23 -0.55 8.43 8.27 1cziE1 GLY 208 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.86 1cziE1 GLY 208 HA3 0.00 0.11 0.67 -0.51 4.01 4.29 1cziE1 GLY 209 H -0.02 0.18 -0.40 -0.55 8.43 7.64 1cziE1 GLY 209 HA2 -0.03 0.30 0.48 -0.51 4.01 4.24 1cziE1 GLY 209 HA3 -0.00 0.08 0.83 -0.51 4.01 4.40 1cziE1 CYS 210 H -0.02 0.53 0.31 -0.55 8.50 8.77 1cziE1 CYS 210 HA 0.06 0.16 0.58 -0.75 4.58 4.63 1cziE1 CYS 210 HB2 0.24 0.02 0.17 -0.04 2.97 3.36 1cziE1 CYS 210 HB3 0.07 -0.01 -0.09 -0.04 2.97 2.91 1cziE1 GLN 211 H 0.12 0.19 0.23 -0.55 8.47 8.46 1cziE1 GLN 211 HA 0.03 0.22 0.81 -0.75 4.36 4.66 1cziE1 GLN 211 HB2 0.05 -0.04 0.12 -0.04 2.15 2.24 1cziE1 GLN 211 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 1cziE1 GLN 211 HG2 0.04 -0.01 -0.08 -0.04 2.40 2.31 1cziE1 GLN 211 HG3 0.03 0.00 -0.05 -0.04 2.39 2.33 1cziE1 GLN 211 HE21 0.04 0.00 -0.13 -0.04 6.97 6.85 1cziE1 GLN 211 HE22 0.04 0.01 -0.21 -0.04 7.69 7.49 1cziE1 ALA 212 H -0.17 0.79 0.48 -0.55 8.40 8.94 1cziE1 ALA 212 HA 0.01 0.32 0.96 -0.75 4.34 4.87 1cziE1 ALA 212 HB3 -0.16 -0.01 -0.08 -0.04 1.41 1.12 1cziE1 ILE 213 H -0.16 0.51 0.35 -0.55 8.25 8.40 1cziE1 ILE 213 HA -0.27 0.46 0.95 -0.75 4.18 4.57 1cziE1 ILE 213 HB 0.06 -0.07 -0.16 -0.04 1.89 1.67 1cziE1 ILE 213 HG12 -0.21 0.04 -0.00 -0.04 1.49 1.27 1cziE1 ILE 213 HG13 -0.08 -0.04 -0.19 -0.04 1.21 0.87 1cziE1 ILE 213 HG23 -0.18 -0.00 -0.24 -0.04 0.93 0.47 1cziE1 ILE 213 HD13 -0.48 -0.01 -0.11 -0.04 0.88 0.24 1cziE1 LEU 214 H 0.11 0.75 0.27 -0.55 8.37 8.95 1cziE1 LEU 214 HA 0.07 0.19 0.73 -0.75 4.35 4.58 1cziE1 LEU 214 HB2 0.32 0.07 0.13 -0.04 1.64 2.12 1cziE1 LEU 214 HB3 0.39 -0.07 0.18 -0.04 1.64 2.10 1cziE1 LEU 214 HG 0.12 -0.04 -0.05 -0.04 1.64 1.63 1cziE1 LEU 214 HD13 0.09 0.05 0.00 -0.04 0.93 1.03 1cziE1 LEU 214 HD23 -0.50 0.01 -0.05 -0.04 0.89 0.32 1cziE1 ASP 215 H 0.08 0.67 0.11 -0.55 8.40 8.71 1cziE1 ASP 215 HA 0.17 0.09 0.86 -0.75 4.63 5.00 1cziE1 ASP 215 HB2 0.06 0.07 -0.28 -0.04 2.71 2.52 1cziE1 ASP 215 HB3 0.05 0.06 0.02 -0.04 2.70 2.79 1cziE1 THR 216 H 0.06 0.10 0.11 -0.55 8.28 8.00 1cziE1 THR 216 HA 0.01 0.19 0.46 -0.75 4.39 4.29 1cziE1 THR 216 HB -0.03 0.11 0.09 -0.04 4.32 4.45 1cziE1 THR 216 HG23 -0.04 0.02 0.01 -0.04 1.22 1.18 1cziE1 GLY 217 H 0.06 -0.13 -0.28 -0.55 8.43 7.53 1cziE1 GLY 217 HA2 0.02 0.23 0.37 -0.51 4.01 4.12 1cziE1 GLY 217 HA3 0.03 -0.09 0.21 -0.51 4.01 3.65 1cziE1 THR 218 H 0.06 0.31 -0.53 -0.55 8.28 7.57 1cziE1 THR 218 HA 0.06 0.12 0.83 -0.75 4.39 4.65 1cziE1 THR 218 HB 0.04 0.13 0.05 -0.04 4.32 4.50 1cziE1 THR 218 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 1cziE1 SER 219 H 0.06 0.13 0.16 -0.55 8.46 8.27 1cziE1 SER 219 HA 0.10 0.15 0.48 -0.75 4.49 4.47 1cziE1 SER 219 HB2 0.06 -0.00 -0.00 -0.04 3.95 3.97 1cziE1 SER 219 HB3 0.09 0.13 0.23 -0.04 3.93 4.34 1cziE1 LYS 220 H 0.04 -0.02 -0.03 -0.55 8.42 7.86 1cziE1 LYS 220 HA 0.02 0.38 1.20 -0.75 4.32 5.16 1cziE1 LYS 220 HB2 0.03 -0.07 -0.10 -0.04 1.87 1.69 1cziE1 LYS 220 HB3 0.01 0.26 0.07 -0.04 1.79 2.09 1cziE1 LYS 220 HG2 0.04 -0.18 -0.07 -0.04 1.46 1.21 1cziE1 LYS 220 HG3 0.04 0.01 -0.10 -0.04 1.46 1.37 1cziE1 LYS 220 HD2 0.02 0.08 -0.10 -0.04 1.69 1.66 1cziE1 LYS 220 HD3 0.04 -0.01 -0.13 -0.04 1.68 1.54 1cziE1 LYS 220 HE2 0.04 0.15 0.02 -0.04 2.99 3.16 1cziE1 LYS 220 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.93 1cziE1 LEU 221 H -0.03 0.79 0.27 -0.55 8.37 8.85 1cziE1 LEU 221 HA 0.04 0.20 1.27 -0.75 4.35 5.11 1cziE1 LEU 221 HB2 -0.08 -0.02 0.01 -0.04 1.64 1.50 1cziE1 LEU 221 HB3 -0.10 -0.02 0.21 -0.04 1.64 1.69 1cziE1 LEU 221 HG 0.02 -0.02 0.14 -0.04 1.64 1.73 1cziE1 LEU 221 HD13 -0.05 -0.00 -0.10 -0.04 0.93 0.73 1cziE1 LEU 221 HD23 0.57 0.01 -0.27 -0.04 0.89 1.17 1cziE1 VAL 222 H 0.03 0.33 0.14 -0.55 8.24 8.19 1cziE1 VAL 222 HA -0.05 0.46 0.79 -0.75 4.13 4.57 1cziE1 VAL 222 HB -0.07 -0.12 0.10 -0.04 2.12 2.00 1cziE1 VAL 222 HG13 -0.08 -0.00 -0.25 -0.04 0.97 0.60 1cziE1 VAL 222 HG23 0.00 0.01 -0.08 -0.04 0.95 0.85 1cziE1 GLY 223 H -0.32 0.65 0.42 -0.55 8.43 8.63 1cziE1 GLY 223 HA2 -1.29 0.14 0.49 -0.51 4.01 2.84 1cziE1 GLY 223 HA3 -2.07 0.02 0.35 -0.51 4.01 1.80 1cziE1 PRO 224 HA -0.18 0.10 0.54 -0.51 4.44 4.39 1cziE1 PRO 224 HB2 -0.10 -0.12 0.09 -0.04 2.28 2.10 1cziE1 PRO 224 HB3 -0.08 0.01 0.22 -0.04 2.02 2.14 1cziE1 PRO 224 HG2 -0.02 0.11 0.08 -0.04 2.03 2.16 1cziE1 PRO 224 HG3 -0.17 -0.09 -0.04 -0.04 2.03 1.70 1cziE1 PRO 224 HD2 -1.65 0.11 0.13 -0.04 3.68 2.23 1cziE1 PRO 224 HD3 -1.07 0.31 -0.18 -0.04 3.65 2.67 1cziE1 SER 225 H -0.09 0.54 0.26 -0.55 8.46 8.62 1cziE1 SER 225 HA -0.06 0.01 0.36 -0.75 4.49 4.04 1cziE1 SER 225 HB2 -0.04 0.18 0.25 -0.04 3.95 4.30 1cziE1 SER 225 HB3 -0.02 -0.00 0.03 -0.04 3.93 3.89 1cziE1 SER 226 H -0.03 0.14 -0.04 -0.55 8.46 7.99 1cziE1 SER 226 HA -0.00 0.09 0.35 -0.75 4.49 4.18 1cziE1 SER 226 HB2 0.01 0.07 0.00 -0.04 3.95 3.99 1cziE1 SER 226 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 1cziE1 ASP 227 H -0.01 0.05 -0.18 -0.55 8.40 7.71 1cziE1 ASP 227 HA 0.05 0.14 0.37 -0.75 4.63 4.44 1cziE1 ASP 227 HB2 0.08 0.02 0.08 -0.04 2.71 2.85 1cziE1 ASP 227 HB3 0.42 0.02 -0.08 -0.04 2.70 3.01 1cziE1 ILE 228 H -0.10 0.59 -0.26 -0.55 8.25 7.93 1cziE1 ILE 228 HA -0.08 0.05 0.33 -0.75 4.18 3.72 1cziE1 ILE 228 HB -0.11 0.06 -0.06 -0.04 1.89 1.74 1cziE1 ILE 228 HG12 -0.41 -0.05 -0.23 -0.04 1.49 0.75 1cziE1 ILE 228 HG13 -0.21 0.11 -0.08 -0.04 1.21 0.99 1cziE1 ILE 228 HG23 -0.07 -0.03 -0.36 -0.04 0.93 0.43 1cziE1 ILE 228 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.77 1cziE1 LEU 229 H -0.05 0.59 -0.17 -0.55 8.37 8.19 1cziE1 LEU 229 HA -0.09 -0.01 0.41 -0.75 4.35 3.90 1cziE1 LEU 229 HB2 0.01 0.13 0.17 -0.04 1.64 1.90 1cziE1 LEU 229 HB3 0.00 0.04 0.11 -0.04 1.64 1.75 1cziE1 LEU 229 HG 0.06 0.00 -0.03 -0.04 1.64 1.63 1cziE1 LEU 229 HD13 0.19 -0.01 -0.01 -0.04 0.93 1.05 1cziE1 LEU 229 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 1cziE1 ASN 230 H -0.04 0.56 -0.01 -0.55 8.53 8.50 1cziE1 ASN 230 HA -0.04 -0.00 0.38 -0.75 4.76 4.35 1cziE1 ASN 230 HB2 -0.03 0.12 0.14 -0.04 2.88 3.07 1cziE1 ASN 230 HB3 -0.04 0.01 0.07 -0.04 2.79 2.79 1cziE1 ASN 230 HD21 0.00 -0.10 -0.02 -0.04 7.03 6.87 1cziE1 ASN 230 HD22 0.00 0.10 0.03 -0.04 7.74 7.83 1cziE1 ILE 231 H -0.14 0.40 -0.41 -0.55 8.25 7.55 1cziE1 ILE 231 HA -0.23 0.06 0.64 -0.75 4.18 3.90 1cziE1 ILE 231 HB -0.41 0.09 0.14 -0.04 1.89 1.67 1cziE1 ILE 231 HG12 -0.12 -0.01 -0.14 -0.04 1.49 1.19 1cziE1 ILE 231 HG13 0.01 -0.02 -0.13 -0.04 1.21 1.03 1cziE1 ILE 231 HG23 -1.18 -0.02 -0.17 -0.04 0.93 -0.48 1cziE1 ILE 231 HD13 -0.25 -0.02 -0.14 -0.04 0.88 0.42 1cziE1 GLN 232 H -0.37 0.78 0.09 -0.55 8.47 8.43 1cziE1 GLN 232 HA -0.34 -0.04 0.42 -0.75 4.36 3.65 1cziE1 GLN 232 HB2 -0.74 0.11 0.08 -0.04 2.15 1.56 1cziE1 GLN 232 HB3 -1.27 -0.11 -0.00 -0.04 2.02 0.60 1cziE1 GLN 232 HG2 -0.54 0.49 0.06 -0.04 2.40 2.37 1cziE1 GLN 232 HG3 -1.66 -0.10 -0.07 -0.04 2.39 0.53 1cziE1 GLN 232 HE21 0.04 -0.00 0.05 -0.04 6.97 7.02 1cziE1 GLN 232 HE22 -0.24 -0.04 -0.06 -0.04 7.69 7.31 1cziE1 GLN 233 H -0.12 0.55 -0.21 -0.55 8.47 8.14 1cziE1 GLN 233 HA 0.02 0.16 0.65 -0.75 4.36 4.44 1cziE1 GLN 233 HB2 -0.02 0.05 0.06 -0.04 2.15 2.21 1cziE1 GLN 233 HB3 0.00 0.00 -0.06 -0.04 2.02 1.93 1cziE1 GLN 233 HG2 0.05 -0.01 0.03 -0.04 2.40 2.43 1cziE1 GLN 233 HG3 0.10 -0.00 -0.04 -0.04 2.39 2.41 1cziE1 GLN 233 HE21 0.07 -0.05 -0.04 -0.04 6.97 6.91 1cziE1 GLN 233 HE22 0.13 -0.01 -0.03 -0.04 7.69 7.73 1cziE1 ALA 234 H -0.11 0.34 -0.28 -0.55 8.40 7.81 1cziE1 ALA 234 HA -0.03 0.04 0.43 -0.75 4.34 4.02 1cziE1 ALA 234 HB3 -0.08 0.00 0.13 -0.04 1.41 1.42 1cziE1 ILE 235 H -0.08 0.17 -0.38 -0.55 8.25 7.41 1cziE1 ILE 235 HA 0.03 0.15 0.83 -0.75 4.18 4.44 1cziE1 ILE 235 HB 0.09 -0.01 0.05 -0.04 1.89 1.98 1cziE1 ILE 235 HG12 -0.10 0.18 0.20 -0.04 1.49 1.73 1cziE1 ILE 235 HG13 0.07 -0.07 -0.09 -0.04 1.21 1.07 1cziE1 ILE 235 HG23 -0.31 0.06 -0.09 -0.04 0.93 0.55 1cziE1 ILE 235 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.71 1cziE1 GLY 236 H 0.02 0.23 0.05 -0.55 8.43 8.18 1cziE1 GLY 236 HA2 0.06 0.04 0.32 -0.51 4.01 3.92 1cziE1 GLY 236 HA3 0.08 0.14 0.84 -0.51 4.01 4.57 1cziE1 ALA 237 H 0.05 0.18 0.26 -0.55 8.40 8.35 1cziE1 ALA 237 HA 0.17 0.25 0.52 -0.75 4.34 4.52 1cziE1 ALA 237 HB3 0.16 -0.05 0.08 -0.04 1.41 1.56 1cziE1 THR 238 H 0.30 0.27 0.39 -0.55 8.28 8.70 1cziE1 THR 238 HA 0.14 0.15 0.77 -0.75 4.39 4.70 1cziE1 THR 238 HB 0.03 0.05 -0.01 -0.04 4.32 4.35 1cziE1 THR 238 HG23 0.07 0.05 -0.11 -0.04 1.22 1.18 1cziE1 GLN 239 H -0.18 0.15 0.19 -0.55 8.47 8.08 1cziE1 GLN 239 HA -0.67 0.31 1.22 -0.75 4.36 4.46 1cziE1 GLN 239 HB2 -0.27 -0.03 0.22 -0.04 2.15 2.04 1cziE1 GLN 239 HB3 -0.28 0.01 0.09 -0.04 2.02 1.80 1cziE1 GLN 239 HG2 -1.88 0.05 0.06 -0.04 2.40 0.59 1cziE1 GLN 239 HG3 -0.66 -0.01 0.03 -0.04 2.39 1.70 1cziE1 GLN 239 HE21 -0.11 -0.04 0.03 -0.04 6.97 6.81 1cziE1 GLN 239 HE22 -0.32 0.05 0.05 -0.04 7.69 7.43 1cziE1 ASN 240 H -0.15 0.52 0.09 -0.55 8.53 8.45 1cziE1 ASN 240 HA 0.00 0.09 -0.00 -0.75 4.76 4.10 1cziE1 ASN 240 HB2 0.05 0.02 -0.27 -0.04 2.88 2.64 1cziE1 ASN 240 HB3 0.01 -0.05 -0.59 -0.04 2.79 2.12 1cziE1 ASN 240 HD21 0.09 0.15 -0.45 -0.04 7.03 6.77 1cziE1 ASN 240 HD22 0.06 0.04 -0.87 -0.04 7.74 6.93 1cziE1 GLN 241 H 0.04 0.20 -0.08 -0.55 8.47 8.09 1cziE1 GLN 241 HA 0.05 0.13 0.75 -0.75 4.36 4.54 1cziE1 GLN 241 HB2 0.03 0.01 0.14 -0.04 2.15 2.29 1cziE1 GLN 241 HB3 0.03 0.03 0.14 -0.04 2.02 2.17 1cziE1 GLN 241 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 1cziE1 GLN 241 HG3 0.01 0.09 -0.38 -0.04 2.39 2.07 1cziE1 GLN 241 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 1cziE1 GLN 241 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1cziE1 TYR 242 H 0.08 -0.13 -0.09 -0.55 8.29 7.61 1cziE1 TYR 242 HA -0.01 0.03 0.30 -0.75 4.56 4.12 1cziE1 TYR 242 HB2 -0.02 0.41 0.69 -0.04 3.06 4.11 1cziE1 TYR 242 HB3 -0.02 0.00 0.18 -0.04 2.98 3.10 1cziE1 TYR 242 HD2 -0.01 -0.02 0.02 -0.04 7.15 7.09 1cziE1 TYR 242 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 1cziE1 GLY 243 H -0.02 -0.11 -0.02 -0.55 8.43 7.74 1cziE1 GLY 243 HA2 -0.07 0.03 0.34 -0.51 4.01 3.81 1cziE1 GLY 243 HA3 -0.09 0.10 0.28 -0.51 4.01 3.78 1cziE1 GLU 244 H -0.09 0.21 0.20 -0.55 8.60 8.38 1cziE1 GLU 244 HA 0.04 0.06 0.28 -0.75 4.29 3.91 1cziE1 GLU 244 HB2 0.06 0.94 0.96 -0.04 2.09 4.01 1cziE1 GLU 244 HB3 0.09 -0.08 -0.01 -0.04 1.99 1.95 1cziE1 GLU 244 HG2 0.16 0.05 0.11 -0.04 2.34 2.62 1cziE1 GLU 244 HG3 0.14 -0.15 0.25 -0.04 2.34 2.55 1cziE1 PHE 245 H 0.20 0.28 0.23 -0.55 8.34 8.49 1cziE1 PHE 245 HA 0.06 0.39 1.13 -0.75 4.62 5.45 1cziE1 PHE 245 HB2 0.07 -0.02 0.14 -0.04 3.15 3.29 1cziE1 PHE 245 HB3 0.08 -0.01 0.02 -0.04 3.06 3.11 1cziE1 PHE 245 HD2 0.04 -0.03 -0.11 -0.04 7.28 7.15 1cziE1 PHE 245 HE2 0.01 0.03 -0.23 -0.04 7.38 7.15 1cziE1 PHE 245 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1cziE1 ASP 246 H 0.19 0.59 0.37 -0.55 8.40 9.00 1cziE1 ASP 246 HA 0.13 0.19 1.07 -0.75 4.63 5.26 1cziE1 ASP 246 HB2 0.11 -0.02 0.01 -0.04 2.71 2.77 1cziE1 ASP 246 HB3 0.13 0.09 0.06 -0.04 2.70 2.94 1cziE1 ILE 247 H 0.04 1.02 0.35 -0.55 8.25 9.12 1cziE1 ILE 247 HA 0.11 0.17 0.74 -0.75 4.18 4.44 1cziE1 ILE 247 HB 0.04 -0.03 -0.32 -0.04 1.89 1.53 1cziE1 ILE 247 HG12 0.15 0.05 -0.46 -0.04 1.49 1.19 1cziE1 ILE 247 HG13 0.14 -0.04 -0.53 -0.04 1.21 0.75 1cziE1 ILE 247 HG23 0.08 -0.00 -0.40 -0.04 0.93 0.56 1cziE1 ILE 247 HD13 0.26 0.02 -0.15 -0.04 0.88 0.98 1cziE1 ASP 248 H 0.07 0.28 0.01 -0.55 8.40 8.21 1cziE1 ASP 248 HA 0.05 0.08 0.86 -0.75 4.63 4.87 1cziE1 ASP 248 HB2 0.05 0.07 0.08 -0.04 2.71 2.88 1cziE1 ASP 248 HB3 0.06 0.10 0.16 -0.04 2.70 2.97 1cziE1 CYS 249 H 0.03 0.31 0.19 -0.55 8.50 8.48 1cziE1 CYS 249 HA 0.00 0.10 0.23 -0.75 4.58 4.16 1cziE1 CYS 249 HB2 0.03 0.02 -0.03 -0.04 2.97 2.95 1cziE1 CYS 249 HB3 0.01 -0.01 -0.07 -0.04 2.97 2.86 1cziE1 ASP 250 H 0.04 0.09 -0.41 -0.55 8.40 7.58 1cziE1 ASP 250 HA 0.04 0.13 0.59 -0.75 4.63 4.63 1cziE1 ASP 250 HB2 0.04 -0.04 0.03 -0.04 2.71 2.70 1cziE1 ASP 250 HB3 0.06 0.05 -0.01 -0.04 2.70 2.76 1cziE1 ASN 251 H 0.06 0.58 -0.19 -0.55 8.53 8.44 1cziE1 ASN 251 HA 0.22 0.13 0.62 -0.75 4.76 4.98 1cziE1 ASN 251 HB2 0.07 -0.13 0.02 -0.04 2.88 2.80 1cziE1 ASN 251 HB3 0.09 0.12 0.06 -0.04 2.79 3.02 1cziE1 ASN 251 HD21 0.07 0.06 0.01 -0.04 7.03 7.12 1cziE1 ASN 251 HD22 0.09 0.02 0.02 -0.04 7.74 7.83 1cziE1 LEU 252 H 0.04 0.19 -0.31 -0.55 8.37 7.74 1cziE1 LEU 252 HA 0.02 0.11 0.28 -0.75 4.35 4.00 1cziE1 LEU 252 HB2 -0.01 0.03 0.03 -0.04 1.64 1.64 1cziE1 LEU 252 HB3 -0.04 0.02 -0.18 -0.04 1.64 1.39 1cziE1 LEU 252 HG -0.11 -0.01 -0.25 -0.04 1.64 1.23 1cziE1 LEU 252 HD13 -0.02 0.04 -0.13 -0.04 0.93 0.77 1cziE1 LEU 252 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 1cziE1 SER 253 H -0.03 0.10 -0.15 -0.55 8.46 7.84 1cziE1 SER 253 HA -0.09 0.03 0.34 -0.75 4.49 4.02 1cziE1 SER 253 HB2 -0.47 0.05 -0.15 -0.04 3.95 3.34 1cziE1 SER 253 HB3 -0.21 -0.00 0.06 -0.04 3.93 3.73 1cziE1 TYR 254 H 0.13 0.28 -0.69 -0.55 8.29 7.46 1cziE1 TYR 254 HA 0.02 0.12 0.75 -0.75 4.56 4.69 1cziE1 TYR 254 HB2 0.03 0.10 0.06 -0.04 3.06 3.20 1cziE1 TYR 254 HB3 0.03 -0.02 0.08 -0.04 2.98 3.03 1cziE1 TYR 254 HD2 0.02 0.02 0.01 -0.04 7.15 7.15 1cziE1 TYR 254 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1cziE1 MET 255 H 0.10 0.44 -0.08 -0.55 8.47 8.38 1cziE1 MET 255 HA 0.14 0.22 0.95 -0.75 4.52 5.07 1cziE1 MET 255 HB2 0.13 -0.08 0.15 -0.04 2.15 2.31 1cziE1 MET 255 HB3 0.25 -0.01 0.18 -0.04 2.03 2.41 1cziE1 MET 255 HG2 0.14 0.31 0.09 -0.04 2.63 3.13 1cziE1 MET 255 HG3 0.14 0.08 -0.04 -0.04 2.56 2.71 1cziE1 MET 255 HE3 0.27 -0.01 -0.11 -0.04 2.10 2.20 1cziE1 PRO 256 HA 0.10 0.06 0.46 -0.51 4.44 4.55 1cziE1 PRO 256 HB2 0.07 -0.03 -0.12 -0.04 2.28 2.16 1cziE1 PRO 256 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 1cziE1 PRO 256 HG2 0.05 -0.05 0.07 -0.04 2.03 2.06 1cziE1 PRO 256 HG3 0.05 0.18 0.17 -0.04 2.03 2.39 1cziE1 PRO 256 HD2 0.16 0.12 0.37 -0.04 3.68 4.29 1cziE1 PRO 256 HD3 0.10 0.26 0.33 -0.04 3.65 4.31 1cziE1 THR 257 H 0.09 0.10 0.14 -0.55 8.28 8.07 1cziE1 THR 257 HA 0.27 0.23 0.94 -0.75 4.39 5.07 1cziE1 THR 257 HB 0.08 -0.04 0.12 -0.04 4.32 4.44 1cziE1 THR 257 HG23 0.12 -0.02 -0.32 -0.04 1.22 0.95 1cziE1 VAL 258 H 0.31 0.48 0.07 -0.55 8.24 8.55 1cziE1 VAL 258 HA 0.05 0.19 0.66 -0.75 4.13 4.29 1cziE1 VAL 258 HB 0.37 0.04 0.16 -0.04 2.12 2.66 1cziE1 VAL 258 HG13 0.13 -0.02 -0.20 -0.04 0.97 0.83 1cziE1 VAL 258 HG23 -0.18 0.03 -0.10 -0.04 0.95 0.66 1cziE1 VAL 259 H 0.03 0.80 0.30 -0.55 8.24 8.82 1cziE1 VAL 259 HA 0.20 0.10 0.59 -0.75 4.13 4.27 1cziE1 VAL 259 HB 0.01 -0.05 0.05 -0.04 2.12 2.09 1cziE1 VAL 259 HG13 0.03 -0.02 -0.43 -0.04 0.97 0.50 1cziE1 VAL 259 HG23 0.06 0.02 -0.18 -0.04 0.95 0.81 1cziE1 PHE 260 H 0.45 0.85 0.08 -0.55 8.34 9.17 1cziE1 PHE 260 HA -0.03 0.11 0.85 -0.75 4.62 4.81 1cziE1 PHE 260 HB2 0.35 0.21 0.18 -0.04 3.15 3.85 1cziE1 PHE 260 HB3 0.02 -0.02 -0.06 -0.04 3.06 2.95 1cziE1 PHE 260 HD2 -0.01 0.06 -0.14 -0.04 7.28 7.15 1cziE1 PHE 260 HE2 -0.29 -0.02 -0.15 -0.04 7.38 6.88 1cziE1 PHE 260 HZ -0.03 -0.02 -0.16 -0.04 7.32 7.06 1cziE1 GLU 261 H -0.07 0.86 0.31 -0.55 8.60 9.16 1cziE1 GLU 261 HA 0.07 0.31 0.99 -0.75 4.29 4.91 1cziE1 GLU 261 HB2 -0.03 0.01 -0.10 -0.04 2.09 1.93 1cziE1 GLU 261 HB3 -0.04 -0.09 0.12 -0.04 1.99 1.94 1cziE1 GLU 261 HG2 -0.01 -0.20 -0.22 -0.04 2.34 1.86 1cziE1 GLU 261 HG3 -0.01 0.18 -0.24 -0.04 2.34 2.24 1cziE1 ILE 262 H 0.16 0.92 0.21 -0.55 8.25 9.00 1cziE1 ILE 262 HA 0.02 -0.02 0.93 -0.75 4.18 4.35 1cziE1 ILE 262 HB 0.06 0.05 0.10 -0.04 1.89 2.07 1cziE1 ILE 262 HG12 0.02 -0.00 -0.28 -0.04 1.49 1.18 1cziE1 ILE 262 HG13 0.20 0.02 -0.57 -0.04 1.21 0.83 1cziE1 ILE 262 HG23 -0.38 0.05 -0.02 -0.04 0.93 0.53 1cziE1 ILE 262 HD13 -0.61 0.01 -0.12 -0.04 0.88 0.11 1cziE1 ASN 263 H 0.01 0.12 0.13 -0.55 8.53 8.24 1cziE1 ASN 263 HA 0.01 0.03 0.36 -0.75 4.76 4.41 1cziE1 ASN 263 HB2 -0.02 -0.01 -0.19 -0.04 2.88 2.62 1cziE1 ASN 263 HB3 0.01 0.09 0.24 -0.04 2.79 3.09 1cziE1 ASN 263 HD21 0.05 -0.03 0.11 -0.04 7.03 7.12 1cziE1 ASN 263 HD22 0.06 0.08 0.12 -0.04 7.74 7.96 1cziE1 GLY 264 H -0.01 0.03 -0.13 -0.55 8.43 7.76 1cziE1 GLY 264 HA2 -0.03 -0.03 0.28 -0.51 4.01 3.72 1cziE1 GLY 264 HA3 -0.03 0.17 0.61 -0.51 4.01 4.25 1cziE1 LYS 265 H -0.04 0.27 -0.74 -0.55 8.42 7.36 1cziE1 LYS 265 HA -0.21 0.13 0.90 -0.75 4.32 4.38 1cziE1 LYS 265 HB2 -0.14 0.19 0.06 -0.04 1.87 1.93 1cziE1 LYS 265 HB3 -0.57 0.02 -0.00 -0.04 1.79 1.19 1cziE1 LYS 265 HG2 -0.14 0.03 -0.30 -0.04 1.46 1.00 1cziE1 LYS 265 HG3 -0.30 -0.01 -0.03 -0.04 1.46 1.08 1cziE1 LYS 265 HD2 -0.63 -0.01 -0.01 -0.04 1.69 0.99 1cziE1 LYS 265 HD3 -0.33 -0.02 0.03 -0.04 1.68 1.31 1cziE1 LYS 265 HE2 -0.11 -0.04 -0.02 -0.04 2.99 2.78 1cziE1 LYS 265 HE3 -0.11 0.07 -0.16 -0.04 2.99 2.75 1cziE1 MET 266 H -0.28 0.17 0.13 -0.55 8.47 7.94 1cziE1 MET 266 HA -0.08 0.11 0.65 -0.75 4.52 4.45 1cziE1 MET 266 HB2 -0.12 0.02 0.08 -0.04 2.15 2.09 1cziE1 MET 266 HB3 -0.05 -0.03 -0.10 -0.04 2.03 1.81 1cziE1 MET 266 HG2 -0.06 -0.02 -0.23 -0.04 2.63 2.28 1cziE1 MET 266 HG3 -0.10 0.03 -0.08 -0.04 2.56 2.37 1cziE1 MET 266 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.95 1cziE1 TYR 267 H 0.13 0.70 0.17 -0.55 8.29 8.75 1cziE1 TYR 267 HA -0.10 0.23 0.93 -0.75 4.56 4.87 1cziE1 TYR 267 HB2 0.14 -0.02 0.22 -0.04 3.06 3.35 1cziE1 TYR 267 HB3 -0.57 0.02 0.08 -0.04 2.98 2.47 1cziE1 TYR 267 HD2 -0.86 0.06 -0.07 -0.04 7.15 6.24 1cziE1 TYR 267 HE2 -0.16 0.06 -0.11 -0.04 6.85 6.59 1cziE1 PRO 268 HA 0.20 0.02 0.35 -0.51 4.44 4.51 1cziE1 PRO 268 HB2 0.12 -0.00 -0.18 -0.04 2.28 2.18 1cziE1 PRO 268 HB3 0.10 -0.02 -0.11 -0.04 2.02 1.95 1cziE1 PRO 268 HG2 0.07 0.06 -0.00 -0.04 2.03 2.12 1cziE1 PRO 268 HG3 0.04 -0.01 -0.07 -0.04 2.03 1.96 1cziE1 PRO 268 HD2 0.13 0.20 0.09 -0.04 3.68 4.06 1cziE1 PRO 268 HD3 -0.01 0.04 -0.67 -0.04 3.65 2.97 1cziE1 LEU 269 H 0.29 0.60 0.13 -0.55 8.37 8.85 1cziE1 LEU 269 HA 0.14 0.15 0.82 -0.75 4.35 4.71 1cziE1 LEU 269 HB2 0.43 0.00 0.25 -0.04 1.64 2.29 1cziE1 LEU 269 HB3 0.29 -0.03 0.01 -0.04 1.64 1.87 1cziE1 LEU 269 HG 0.39 0.09 -0.20 -0.04 1.64 1.88 1cziE1 LEU 269 HD13 0.38 -0.03 -0.10 -0.04 0.93 1.13 1cziE1 LEU 269 HD23 -0.09 0.05 0.01 -0.04 0.89 0.82 1cziE1 THR 270 H 0.06 0.20 0.00 -0.55 8.28 7.99 1cziE1 THR 270 HA 0.10 0.16 0.41 -0.75 4.39 4.30 1cziE1 THR 270 HB -0.03 0.08 0.10 -0.04 4.32 4.43 1cziE1 THR 270 HG23 0.01 0.03 0.01 -0.04 1.22 1.24 1cziE1 PRO 271 HA -2.16 0.08 0.39 -0.51 4.44 2.24 1cziE1 PRO 271 HB2 -0.17 -0.09 -0.10 -0.04 2.28 1.88 1cziE1 PRO 271 HB3 -0.20 0.02 0.05 -0.04 2.02 1.85 1cziE1 PRO 271 HG2 -0.01 0.17 -0.03 -0.04 2.03 2.11 1cziE1 PRO 271 HG3 0.11 0.16 -0.27 -0.04 2.03 1.99 1cziE1 PRO 271 HD2 -0.01 -0.01 0.12 -0.04 3.68 3.74 1cziE1 PRO 271 HD3 0.15 0.28 0.02 -0.04 3.65 4.06 1cziE1 SER 272 H -0.17 0.00 -0.51 -0.55 8.46 7.24 1cziE1 SER 272 HA -0.15 0.16 0.69 -0.75 4.49 4.44 1cziE1 SER 272 HB2 -0.08 0.06 -0.08 -0.04 3.95 3.80 1cziE1 SER 272 HB3 -0.08 -0.01 0.01 -0.04 3.93 3.80 1cziE1 ALA 273 H -0.13 0.09 -0.18 -0.55 8.40 7.64 1cziE1 ALA 273 HA -0.07 0.12 0.53 -0.75 4.34 4.17 1cziE1 ALA 273 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1cziE1 TYR 274 H -0.19 0.48 -0.27 -0.55 8.29 7.76 1cziE1 TYR 274 HA -0.15 0.08 0.52 -0.75 4.56 4.26 1cziE1 TYR 274 HB2 -0.24 -0.14 0.07 -0.04 3.06 2.70 1cziE1 TYR 274 HB3 0.01 0.03 -0.07 -0.04 2.98 2.90 1cziE1 TYR 274 HD2 0.20 0.11 -0.06 -0.04 7.15 7.36 1cziE1 TYR 274 HE2 0.14 0.11 -0.01 -0.04 6.85 7.04 1cziE1 THR 275 H -0.08 0.38 -0.99 -0.55 8.28 7.05 1cziE1 THR 275 HA 0.04 0.16 0.77 -0.75 4.39 4.60 1cziE1 THR 275 HB -0.14 0.19 0.11 -0.04 4.32 4.44 1cziE1 THR 275 HG23 -0.04 -0.05 -0.26 -0.04 1.22 0.83 1cziE1 SER 276 H -0.04 0.37 0.08 -0.55 8.46 8.33 1cziE1 SER 276 HA -0.05 0.17 0.82 -0.75 4.49 4.67 1cziE1 SER 276 HB2 -0.04 0.02 -0.01 -0.04 3.95 3.89 1cziE1 SER 276 HB3 -0.03 0.05 -0.02 -0.04 3.93 3.89 1cziE1 GLN 277 H -0.06 0.21 0.15 -0.55 8.47 8.23 1cziE1 GLN 277 HA -0.15 0.27 1.08 -0.75 4.36 4.80 1cziE1 GLN 277 HB2 -0.05 0.03 -0.08 -0.04 2.15 2.01 1cziE1 GLN 277 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 1cziE1 GLN 277 HG2 -0.01 -0.03 -0.21 -0.04 2.40 2.10 1cziE1 GLN 277 HG3 -0.00 -0.01 -0.34 -0.04 2.39 1.99 1cziE1 GLN 277 HE21 -0.01 0.04 -0.07 -0.04 6.97 6.90 1cziE1 GLN 277 HE22 -0.02 0.09 -0.06 -0.04 7.69 7.66 1cziE1 ASP 278 H -0.07 0.93 0.18 -0.55 8.40 8.89 1cziE1 ASP 278 HA 0.08 0.13 0.74 -0.75 4.63 4.82 1cziE1 ASP 278 HB2 0.30 0.02 0.00 -0.04 2.71 2.99 1cziE1 ASP 278 HB3 0.95 0.01 0.23 -0.04 2.70 3.86 1cziE1 GLN 279 H 0.04 0.20 -0.23 -0.55 8.47 7.93 1cziE1 GLN 279 HA 0.03 0.01 0.33 -0.75 4.36 3.97 1cziE1 GLN 279 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 1cziE1 GLN 279 HB3 0.03 0.02 0.04 -0.04 2.02 2.06 1cziE1 GLN 279 HG2 0.07 0.13 -0.57 -0.04 2.40 1.99 1cziE1 GLN 279 HG3 0.04 0.02 0.10 -0.04 2.39 2.51 1cziE1 GLN 279 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 1cziE1 GLN 279 HE22 0.02 0.00 0.00 -0.04 7.69 7.68 1cziE1 GLY 280 H 0.04 0.07 -0.09 -0.55 8.43 7.91 1cziE1 GLY 280 HA2 0.05 -0.02 0.36 -0.51 4.01 3.89 1cziE1 GLY 280 HA3 0.08 0.25 0.86 -0.51 4.01 4.69 1cziE1 PHE 281 H 0.22 0.55 -0.46 -0.55 8.34 8.09 1cziE1 PHE 281 HA 0.03 0.11 0.87 -0.75 4.62 4.88 1cziE1 PHE 281 HB2 0.02 0.01 0.03 -0.04 3.15 3.17 1cziE1 PHE 281 HB3 0.02 0.14 0.08 -0.04 3.06 3.25 1cziE1 PHE 281 HD2 0.03 0.03 0.01 -0.04 7.28 7.30 1cziE1 PHE 281 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.28 1cziE1 PHE 281 HZ 0.03 0.00 -0.07 -0.04 7.32 7.25 1cziE1 CYS 282 H -0.08 0.29 0.25 -0.55 8.50 8.41 1cziE1 CYS 282 HA -0.35 0.32 1.17 -0.75 4.58 4.96 1cziE1 CYS 282 HB2 -0.04 0.29 0.13 -0.04 2.97 3.30 1cziE1 CYS 282 HB3 -0.08 0.08 -0.12 -0.04 2.97 2.82 1cziE1 THR 283 H -0.29 0.60 0.33 -0.55 8.28 8.37 1cziE1 THR 283 HA -0.03 0.08 1.13 -0.75 4.39 4.81 1cziE1 THR 283 HB -0.08 0.02 -0.02 -0.04 4.32 4.20 1cziE1 THR 283 HG23 0.12 0.01 0.21 -0.04 1.22 1.52 1cziE1 SER 284 H 0.14 0.34 0.22 -0.55 8.46 8.61 1cziE1 SER 284 HA 0.20 0.24 0.58 -0.75 4.49 4.75 1cziE1 SER 284 HB2 0.17 0.00 0.11 -0.04 3.95 4.19 1cziE1 SER 284 HB3 0.18 0.09 0.07 -0.04 3.93 4.23 1cziE1 GLY 285 H 0.11 0.55 0.11 -0.55 8.43 8.65 1cziE1 GLY 285 HA2 0.00 0.11 0.57 -0.51 4.01 4.18 1cziE1 GLY 285 HA3 -0.07 0.07 0.26 -0.51 4.01 3.76 1cziE1 PHE 286 H 0.19 0.02 -0.35 -0.55 8.34 7.65 1cziE1 PHE 286 HA 0.07 0.29 0.98 -0.75 4.62 5.21 1cziE1 PHE 286 HB2 -0.06 -0.05 0.05 -0.04 3.15 3.05 1cziE1 PHE 286 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.97 1cziE1 PHE 286 HD2 0.10 0.01 -0.02 -0.04 7.28 7.34 1cziE1 PHE 286 HE2 -0.15 0.03 -0.07 -0.04 7.38 7.15 1cziE1 PHE 286 HZ 0.01 0.03 -0.06 -0.04 7.32 7.27 1cziE1 GLN 287 H 0.10 0.67 0.16 -0.55 8.47 8.86 1cziE1 GLN 287 HA 0.07 0.11 0.72 -0.75 4.36 4.51 1cziE1 GLN 287 HB2 0.05 0.03 -0.19 -0.04 2.15 2.00 1cziE1 GLN 287 HB3 0.02 -0.08 -0.14 -0.04 2.02 1.78 1cziE1 GLN 287 HG2 0.00 0.13 -0.24 -0.04 2.40 2.25 1cziE1 GLN 287 HG3 0.04 0.02 0.02 -0.04 2.39 2.42 1cziE1 GLN 287 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 1cziE1 GLN 287 HE22 0.01 0.08 -0.05 -0.04 7.69 7.68 1cziE1 SER 288 H 0.03 0.12 0.09 -0.55 8.46 8.15 1cziE1 SER 288 HA -0.13 0.44 0.82 -0.75 4.49 4.86 1cziE1 SER 288 HB2 -0.05 -0.06 -0.03 -0.04 3.95 3.76 1cziE1 SER 288 HB3 -0.03 0.02 -0.04 -0.04 3.93 3.83 1cziE1 GLU 289 H -0.13 0.23 0.10 -0.55 8.60 8.25 1cziE1 GLU 289 HA -0.04 0.18 0.77 -0.75 4.29 4.44 1cziE1 GLU 289 HB2 -0.11 -0.09 -0.09 -0.04 2.09 1.76 1cziE1 GLU 289 HB3 -0.00 -0.10 -0.15 -0.04 1.99 1.70 1cziE1 GLU 289 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.20 1cziE1 GLU 289 HG3 -0.09 0.02 -0.28 -0.04 2.34 1.95 1cziE1 ASN 290 H -0.08 0.22 0.08 -0.55 8.53 8.20 1cziE1 ASN 290 HA -0.14 0.06 0.28 -0.75 4.76 4.21 1cziE1 ASN 290 HB2 -0.65 -0.03 0.01 -0.04 2.88 2.18 1cziE1 ASN 290 HB3 -0.30 0.05 0.06 -0.04 2.79 2.57 1cziE1 ASN 290 HD21 -0.04 0.04 0.05 -0.04 7.03 7.04 1cziE1 ASN 290 HD22 -0.08 0.01 0.05 -0.04 7.74 7.69 1cziE1 HIS 291 H -0.15 -0.06 -0.50 -0.55 8.41 7.16 1cziE1 HIS 291 HA -0.02 0.16 0.82 -0.75 4.63 4.83 1cziE1 HIS 291 HB2 -0.03 -0.24 0.25 -0.04 3.26 3.21 1cziE1 HIS 291 HB3 -0.02 0.05 0.13 -0.04 3.20 3.32 1cziE1 HIS 291 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 1cziE1 HIS 291 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 1cziE1 SER 292 H 0.12 0.26 0.19 -0.55 8.46 8.49 1cziE1 SER 292 HA -0.07 -0.05 0.50 -0.75 4.49 4.12 1cziE1 SER 292 HB2 0.02 0.15 -0.83 -0.04 3.95 3.24 1cziE1 SER 292 HB3 0.01 0.06 -0.02 -0.04 3.93 3.94 1cziE1 GLN 297 H -0.03 0.12 0.13 -0.55 8.47 8.14 1cziE1 GLN 297 HA 0.03 0.03 0.41 -0.75 4.36 4.08 1cziE1 GLN 297 HB2 0.02 -0.00 0.04 -0.04 2.15 2.16 1cziE1 GLN 297 HB3 0.00 0.37 0.02 -0.04 2.02 2.37 1cziE1 GLN 297 HG2 -0.00 0.02 0.18 -0.04 2.40 2.56 1cziE1 GLN 297 HG3 0.01 0.21 0.03 -0.04 2.39 2.61 1cziE1 GLN 297 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 1cziE1 GLN 297 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 1cziE1 LYS 298 H -0.03 0.22 0.03 -0.55 8.42 8.09 1cziE1 LYS 298 HA 0.09 0.20 0.58 -0.75 4.32 4.43 1cziE1 LYS 298 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1cziE1 LYS 298 HB3 -0.07 -0.01 -0.14 -0.04 1.79 1.53 1cziE1 LYS 298 HG2 -0.06 -0.03 -0.14 -0.04 1.46 1.19 1cziE1 LYS 298 HG3 0.02 0.08 -0.08 -0.04 1.46 1.44 1cziE1 LYS 298 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.60 1cziE1 LYS 298 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 1cziE1 LYS 298 HE2 0.04 -0.02 -0.10 -0.04 2.99 2.86 1cziE1 LYS 298 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 1cziE1 TRP 299 H 0.35 0.63 0.41 -0.55 7.97 8.82 1cziE1 TRP 299 HA 0.00 0.17 0.81 -0.75 4.62 4.85 1cziE1 TRP 299 HB2 -0.02 0.07 0.21 -0.04 3.23 3.45 1cziE1 TRP 299 HB3 0.01 0.01 -0.08 -0.04 3.23 3.13 1cziE1 TRP 299 HD1 0.02 0.10 0.07 -0.04 7.22 7.37 1cziE1 TRP 299 HE1 0.02 -0.10 0.01 -0.04 10.20 10.10 1cziE1 TRP 299 HE3 0.17 0.08 -0.17 -0.04 7.59 7.63 1cziE1 TRP 299 HZ2 -0.00 -0.10 -0.11 -0.04 7.44 7.19 1cziE1 TRP 299 HZ3 0.53 0.04 -0.22 -0.04 7.13 7.45 1cziE1 TRP 299 HH2 0.09 0.03 -0.20 -0.04 7.19 7.07 1cziE1 ILE 300 H 0.01 0.58 0.25 -0.55 8.25 8.53 1cziE1 ILE 300 HA -0.04 0.16 1.11 -0.75 4.18 4.66 1cziE1 ILE 300 HB -0.02 -0.12 0.17 -0.04 1.89 1.88 1cziE1 ILE 300 HG12 -0.13 0.03 -0.23 -0.04 1.49 1.11 1cziE1 ILE 300 HG13 -0.08 0.06 -0.21 -0.04 1.21 0.93 1cziE1 ILE 300 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1cziE1 ILE 300 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.69 1cziE1 LEU 301 H -0.07 0.61 0.25 -0.55 8.37 8.61 1cziE1 LEU 301 HA -0.08 0.07 0.85 -0.75 4.35 4.44 1cziE1 LEU 301 HB2 -0.17 -0.03 0.19 -0.04 1.64 1.59 1cziE1 LEU 301 HB3 -0.52 0.03 0.04 -0.04 1.64 1.15 1cziE1 LEU 301 HG -0.23 -0.02 -0.16 -0.04 1.64 1.20 1cziE1 LEU 301 HD13 -0.60 0.01 -0.15 -0.04 0.93 0.16 1cziE1 LEU 301 HD23 -0.56 0.01 -0.22 -0.04 0.89 0.08 1cziE1 GLY 302 H 0.03 0.34 0.23 -0.55 8.43 8.49 1cziE1 GLY 302 HA2 0.05 0.29 0.51 -0.51 4.01 4.35 1cziE1 GLY 302 HA3 0.04 0.19 0.24 -0.51 4.01 3.97 1cziE1 ASP 303 H 0.05 0.43 0.32 -0.55 8.40 8.67 1cziE1 ASP 303 HA -0.05 -0.01 0.32 -0.75 4.63 4.13 1cziE1 ASP 303 HB2 0.13 0.19 0.17 -0.04 2.71 3.15 1cziE1 ASP 303 HB3 0.04 -0.05 0.08 -0.04 2.70 2.73 1cziE1 VAL 304 H 0.04 0.10 -0.45 -0.55 8.24 7.38 1cziE1 VAL 304 HA -0.00 0.17 0.55 -0.75 4.13 4.09 1cziE1 VAL 304 HB 0.00 -0.14 -0.12 -0.04 2.12 1.82 1cziE1 VAL 304 HG13 -0.06 0.06 -0.23 -0.04 0.97 0.69 1cziE1 VAL 304 HG23 -0.01 0.12 0.15 -0.04 0.95 1.17 1cziE1 PHE 305 H 0.15 0.20 -0.29 -0.55 8.34 7.84 1cziE1 PHE 305 HA 0.04 0.15 0.61 -0.75 4.62 4.66 1cziE1 PHE 305 HB2 -0.10 -0.11 -0.01 -0.04 3.15 2.89 1cziE1 PHE 305 HB3 -0.04 0.12 -0.10 -0.04 3.06 3.00 1cziE1 PHE 305 HD2 -0.14 0.01 -0.17 -0.04 7.28 6.93 1cziE1 PHE 305 HE2 -0.39 0.02 -0.07 -0.04 7.38 6.90 1cziE1 PHE 305 HZ -0.44 0.00 -0.04 -0.04 7.32 6.80 1cziE1 ILE 306 H 0.12 0.67 0.04 -0.55 8.25 8.53 1cziE1 ILE 306 HA 0.08 0.20 0.40 -0.75 4.18 4.10 1cziE1 ILE 306 HB -0.06 -0.03 -0.01 -0.04 1.89 1.75 1cziE1 ILE 306 HG12 0.10 -0.02 -0.03 -0.04 1.49 1.50 1cziE1 ILE 306 HG13 0.09 0.35 -0.06 -0.04 1.21 1.56 1cziE1 ILE 306 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1cziE1 ILE 306 HD13 0.08 -0.06 -0.23 -0.04 0.88 0.63 1cziE1 ARG 307 H -0.06 0.27 -0.62 -0.55 8.46 7.51 1cziE1 ARG 307 HA -0.17 0.09 0.44 -0.75 4.34 3.94 1cziE1 ARG 307 HB2 -0.06 0.32 0.27 -0.04 1.90 2.39 1cziE1 ARG 307 HB3 -0.08 -0.06 0.02 -0.04 1.80 1.64 1cziE1 ARG 307 HG2 -0.07 0.31 0.28 -0.04 1.67 2.14 1cziE1 ARG 307 HG3 -0.05 -0.14 0.08 -0.04 1.67 1.52 1cziE1 ARG 307 HD2 -0.02 0.03 0.07 -0.04 3.22 3.26 1cziE1 ARG 307 HD3 0.02 -0.16 0.05 -0.04 3.22 3.09 1cziE1 GLU 308 H -0.17 0.24 -0.59 -0.55 8.60 7.52 1cziE1 GLU 308 HA -0.28 0.11 0.60 -0.75 4.29 3.98 1cziE1 GLU 308 HB2 -0.48 0.15 0.16 -0.04 2.09 1.88 1cziE1 GLU 308 HB3 -0.82 -0.07 0.11 -0.04 1.99 1.17 1cziE1 GLU 308 HG2 -0.16 0.08 -0.02 -0.04 2.34 2.19 1cziE1 GLU 308 HG3 -0.17 -0.11 0.08 -0.04 2.34 2.10 1cziE1 TYR 309 H -0.10 0.25 -0.25 -0.55 8.29 7.64 1cziE1 TYR 309 HA -0.01 0.13 1.16 -0.75 4.56 5.08 1cziE1 TYR 309 HB2 -0.17 -0.04 0.01 -0.04 3.06 2.81 1cziE1 TYR 309 HB3 -0.09 -0.06 -0.09 -0.04 2.98 2.70 1cziE1 TYR 309 HD2 -0.70 0.03 -0.18 -0.04 7.15 6.26 1cziE1 TYR 309 HE2 -0.22 0.00 -0.08 -0.04 6.85 6.51 1cziE1 TYR 310 H 0.21 0.33 0.24 -0.55 8.29 8.52 1cziE1 TYR 310 HA 0.04 0.14 0.65 -0.75 4.56 4.64 1cziE1 TYR 310 HB2 0.16 0.07 0.07 -0.04 3.06 3.32 1cziE1 TYR 310 HB3 0.01 -0.06 -0.01 -0.04 2.98 2.88 1cziE1 TYR 310 HD2 -0.04 -0.04 -0.12 -0.04 7.15 6.91 1cziE1 TYR 310 HE2 0.10 -0.07 -0.24 -0.04 6.85 6.59 1cziE1 SER 311 H -0.36 0.40 0.47 -0.55 8.46 8.42 1cziE1 SER 311 HA -0.50 0.33 1.01 -0.75 4.49 4.58 1cziE1 SER 311 HB2 -0.43 -0.15 0.09 -0.04 3.95 3.41 1cziE1 SER 311 HB3 -0.60 -0.04 0.06 -0.04 3.93 3.30 1cziE1 VAL 312 H -0.76 0.59 0.34 -0.55 8.24 7.86 1cziE1 VAL 312 HA -0.40 0.15 1.07 -0.75 4.13 4.19 1cziE1 VAL 312 HB -0.72 -0.04 0.16 -0.04 2.12 1.48 1cziE1 VAL 312 HG13 0.29 -0.01 -0.33 -0.04 0.97 0.87 1cziE1 VAL 312 HG23 -0.17 0.01 -0.23 -0.04 0.95 0.52 1cziE1 PHE 313 H -0.45 0.80 0.36 -0.55 8.34 8.50 1cziE1 PHE 313 HA -0.93 0.15 0.87 -0.75 4.62 3.95 1cziE1 PHE 313 HB2 -2.86 -0.02 0.29 -0.04 3.15 0.51 1cziE1 PHE 313 HB3 -3.15 0.02 0.09 -0.04 3.06 -0.01 1cziE1 PHE 313 HD2 -1.70 0.14 0.06 -0.04 7.28 5.74 1cziE1 PHE 313 HE2 -0.27 0.05 -0.02 -0.04 7.38 7.10 1cziE1 PHE 313 HZ -0.17 -0.04 -0.09 -0.04 7.32 6.98 1cziE1 ASP 314 H 0.02 0.96 0.35 -0.55 8.40 9.19 1cziE1 ASP 314 HA 0.07 0.12 1.00 -0.75 4.63 5.06 1cziE1 ASP 314 HB2 0.24 0.05 -0.02 -0.04 2.71 2.94 1cziE1 ASP 314 HB3 0.22 -0.17 0.27 -0.04 2.70 2.98 1cziE1 ARG 315 H 0.26 0.74 0.43 -0.55 8.46 9.34 1cziE1 ARG 315 HA 0.37 0.08 0.39 -0.75 4.34 4.42 1cziE1 ARG 315 HB2 0.43 0.11 0.14 -0.04 1.90 2.55 1cziE1 ARG 315 HB3 0.28 0.01 0.01 -0.04 1.80 2.06 1cziE1 ARG 315 HG2 0.46 0.00 -0.10 -0.04 1.67 1.99 1cziE1 ARG 315 HG3 0.64 -0.02 -0.08 -0.04 1.67 2.17 1cziE1 ARG 315 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.07 1cziE1 ARG 315 HD3 -0.03 0.07 -0.10 -0.04 3.22 3.12 1cziE1 ALA 316 H 0.19 0.31 0.13 -0.55 8.40 8.48 1cziE1 ALA 316 HA 0.11 0.11 0.46 -0.75 4.34 4.27 1cziE1 ALA 316 HB3 0.07 -0.02 0.07 -0.04 1.41 1.49 1cziE1 ASN 317 H 0.13 -0.01 -0.39 -0.55 8.53 7.72 1cziE1 ASN 317 HA 0.06 0.27 0.82 -0.75 4.76 5.16 1cziE1 ASN 317 HB2 0.01 -0.08 -0.12 -0.04 2.88 2.65 1cziE1 ASN 317 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 1cziE1 ASN 317 HD21 -0.10 0.03 -0.11 -0.04 7.03 6.81 1cziE1 ASN 317 HD22 -0.13 -0.04 -0.12 -0.04 7.74 7.41 1cziE1 ASN 318 H 0.23 0.07 -0.18 -0.55 8.53 8.11 1cziE1 ASN 318 HA 0.41 0.05 0.42 -0.75 4.76 4.88 1cziE1 ASN 318 HB2 0.13 0.18 -0.18 -0.04 2.88 2.97 1cziE1 ASN 318 HB3 0.16 -0.01 0.22 -0.04 2.79 3.11 1cziE1 ASN 318 HD21 0.12 0.01 -0.04 -0.04 7.03 7.08 1cziE1 ASN 318 HD22 0.08 0.01 -0.13 -0.04 7.74 7.65 1cziE1 LEU 319 H 0.28 0.17 -0.02 -0.55 8.37 8.25 1cziE1 LEU 319 HA 0.27 0.20 0.86 -0.75 4.35 4.92 1cziE1 LEU 319 HB2 0.31 -0.11 -0.12 -0.04 1.64 1.68 1cziE1 LEU 319 HB3 0.60 -0.01 -0.23 -0.04 1.64 1.96 1cziE1 LEU 319 HG 0.10 0.09 -0.39 -0.04 1.64 1.41 1cziE1 LEU 319 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.60 1cziE1 LEU 319 HD23 0.16 0.02 -0.18 -0.04 0.89 0.84 1cziE1 VAL 320 H 0.17 0.82 0.25 -0.55 8.24 8.94 1cziE1 VAL 320 HA -0.25 0.31 1.09 -0.75 4.13 4.53 1cziE1 VAL 320 HB -0.04 0.09 0.18 -0.04 2.12 2.31 1cziE1 VAL 320 HG13 -0.37 -0.01 -0.11 -0.04 0.97 0.44 1cziE1 VAL 320 HG23 0.34 -0.02 -0.14 -0.04 0.95 1.09 1cziE1 GLY 321 H -0.66 0.58 0.26 -0.55 8.43 8.07 1cziE1 GLY 321 HA2 -1.46 0.24 0.86 -0.51 4.01 3.14 1cziE1 GLY 321 HA3 -2.77 -0.07 0.25 -0.51 4.01 0.91 1cziE1 LEU 322 H -0.65 0.82 0.42 -0.55 8.37 8.40 1cziE1 LEU 322 HA -0.36 0.34 0.99 -0.75 4.35 4.57 1cziE1 LEU 322 HB2 -0.29 0.02 0.13 -0.04 1.64 1.46 1cziE1 LEU 322 HB3 -0.25 0.01 -0.04 -0.04 1.64 1.32 1cziE1 LEU 322 HG -0.54 -0.03 -0.29 -0.04 1.64 0.74 1cziE1 LEU 322 HD13 -0.86 -0.02 -0.10 -0.04 0.93 -0.08 1cziE1 LEU 322 HD23 -0.27 0.04 -0.10 -0.04 0.89 0.52 1cziE1 ALA 323 H -0.04 0.53 0.22 -0.55 8.40 8.56 1cziE1 ALA 323 HA 0.02 0.16 0.65 -0.75 4.34 4.41 1cziE1 ALA 323 HB3 -0.40 0.01 -0.22 -0.04 1.41 0.76 1cziE1 LYS 324 H 0.15 0.21 0.18 -0.55 8.42 8.41 1cziE1 LYS 324 HA 0.07 0.14 0.66 -0.75 4.32 4.43 1cziE1 LYS 324 HB2 0.12 -0.03 0.19 -0.04 1.87 2.11 1cziE1 LYS 324 HB3 0.07 -0.09 0.13 -0.04 1.79 1.86 1cziE1 LYS 324 HG2 -0.02 0.11 0.05 -0.04 1.46 1.55 1cziE1 LYS 324 HG3 0.02 0.05 0.14 -0.04 1.46 1.62 1cziE1 LYS 324 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1cziE1 LYS 324 HD3 0.07 -0.01 0.05 -0.04 1.68 1.75 1cziE1 LYS 324 HE2 0.05 0.00 -0.06 -0.04 2.99 2.94 1cziE1 LYS 324 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1cziE1 ALA 325 H -0.06 0.52 0.47 -0.55 8.40 8.78 1cziE1 ALA 325 HA 0.17 0.08 0.59 -0.75 4.34 4.42 1cziE1 ALA 325 HB3 0.11 -0.02 -0.05 -0.04 1.41 1.41 1cziE1 ILE 326 H -0.02 0.65 0.12 -0.55 8.25 8.45 1cziE1 ILE 326 HA -0.03 0.08 0.34 -0.75 4.18 3.82 1cziE1 ILE 326 HB -0.17 -0.01 -0.36 -0.04 1.89 1.31 1cziE1 ILE 326 HG12 -0.14 0.05 -0.04 -0.04 1.49 1.33 1cziE1 ILE 326 HG13 -0.07 -0.06 -0.04 -0.04 1.21 1.00 1cziE1 ILE 326 HG23 -0.14 0.01 0.05 -0.04 0.93 0.81 1cziE1 ILE 326 HD13 -0.14 0.00 -0.33 -0.04 0.88 0.37