============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 5 0.900 40.077 97.865 8.913 -99.200 -91.000 HIS 39 0.900 44.267 89.758 14.444 -99.200 -91.000 PHE 43 1.000 35.159 86.624 11.094 -99.200 -91.000 PHE 44 1.000 40.333 86.674 3.863 -99.200 -91.000 HIS 49 0.900 36.267 86.178 -5.667 -99.200 -91.000 PHE 58 1.000 42.259 81.136 0.325 -99.200 -91.000 TRP 71 1.040 30.069 77.698 23.096 -99.200 -91.000 TRP6 71 1.020 31.333 79.191 21.775 -99.200 -91.000 HIS 72 0.900 31.672 72.377 16.901 -99.200 -91.000 PHE 77 1.000 34.946 62.579 16.012 -99.200 -91.000 TYR 81 0.840 42.320 68.831 17.083 -99.200 -91.000 TRP 101 1.040 35.009 80.791 14.522 -99.200 -91.000 TRP6 101 1.020 33.446 81.931 13.175 -99.200 -91.000 TYR 108 0.840 47.477 77.707 29.612 -99.200 -91.000 TRP 123 1.040 47.211 63.934 29.194 -99.200 -91.000 TRP6 123 1.020 47.744 63.222 26.999 -99.200 -91.000 HIS 126 0.900 38.738 65.993 23.306 -99.200 -91.000 TYR 130 0.840 37.288 57.404 14.219 -99.200 -91.000 HIS 134 0.900 42.991 65.065 21.038 -99.200 -91.000 HIS 140 0.900 49.200 77.349 16.711 -99.200 -91.000 HIS 152 0.900 28.599 67.960 21.615 -99.200 -91.000 PHE 153 1.000 32.959 66.479 18.395 -99.200 -91.000 TYR 160 0.840 41.110 64.680 38.017 -99.200 -91.000 HIS 167 0.900 31.399 70.484 40.566 -99.200 -91.000 PHE 169 1.000 33.673 70.283 29.306 -99.200 -91.000 HIS 175 0.900 38.178 81.131 33.378 -99.200 -91.000 TRP 185 1.040 30.991 87.077 9.778 -99.200 -91.000 TRP6 185 1.020 32.307 89.053 9.690 -99.200 -91.000 TRP 187 1.040 28.053 83.193 8.854 -99.200 -91.000 TRP6 187 1.020 30.107 82.638 7.795 -99.200 -91.000 TRP 195 1.040 37.387 77.293 12.522 -99.200 -91.000 TRP6 195 1.020 35.581 77.300 10.973 -99.200 -91.000 HIS 202 0.900 33.813 75.762 14.968 -99.200 -91.000 TYR 203 0.840 26.119 77.832 20.384 -99.200 -91.000 TYR 208 0.840 19.520 78.940 10.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oiiC1 GLU 14 HA 0.01 -0.10 0.23 -0.75 4.29 3.67 1oiiC1 LEU 15 H 0.02 0.04 0.05 -0.55 8.37 7.93 1oiiC1 LEU 15 HA 0.03 0.10 0.58 -0.75 4.35 4.30 1oiiC1 LEU 15 HB2 0.02 -0.00 -0.05 -0.04 1.64 1.56 1oiiC1 LEU 15 HB3 0.03 0.01 -0.01 -0.04 1.64 1.63 1oiiC1 LEU 15 HG 0.04 -0.02 -0.02 -0.04 1.64 1.61 1oiiC1 LEU 15 HD13 0.08 0.02 -0.20 -0.04 0.93 0.78 1oiiC1 LEU 15 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 1oiiC1 ASP 16 H 0.03 0.21 0.10 -0.55 8.40 8.19 1oiiC1 ASP 16 HA -0.01 0.15 0.72 -0.75 4.63 4.73 1oiiC1 ASP 16 HB2 0.05 0.02 0.10 -0.04 2.71 2.84 1oiiC1 ASP 16 HB3 0.08 0.04 0.25 -0.04 2.70 3.03 1oiiC1 VAL 17 H -0.10 0.31 0.03 -0.55 8.24 7.92 1oiiC1 VAL 17 HA -0.05 0.19 0.68 -0.75 4.13 4.19 1oiiC1 VAL 17 HB -0.07 0.02 0.06 -0.04 2.12 2.08 1oiiC1 VAL 17 HG13 -0.17 -0.00 -0.21 -0.04 0.97 0.55 1oiiC1 VAL 17 HG23 -0.02 0.00 -0.24 -0.04 0.95 0.65 1oiiC1 HIS 18 H 0.03 0.77 0.27 -0.55 8.41 8.93 1oiiC1 HIS 18 HA -0.05 0.20 0.91 -0.75 4.63 4.94 1oiiC1 HIS 18 HB2 -0.03 -0.07 0.19 -0.04 3.26 3.32 1oiiC1 HIS 18 HB3 -0.02 0.06 0.07 -0.04 3.20 3.27 1oiiC1 HIS 18 HD2 -0.03 0.12 -0.36 -0.04 6.97 6.65 1oiiC1 HIS 18 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.62 1oiiC1 PRO 19 HA -0.16 0.14 0.63 -0.51 4.44 4.54 1oiiC1 PRO 19 HB2 -0.01 -0.00 -0.02 -0.04 2.28 2.21 1oiiC1 PRO 19 HB3 -0.02 0.15 0.05 -0.04 2.02 2.15 1oiiC1 PRO 19 HG2 -0.02 0.02 0.04 -0.04 2.03 2.02 1oiiC1 PRO 19 HG3 -0.14 0.02 0.01 -0.04 2.03 1.88 1oiiC1 PRO 19 HD2 -0.06 0.08 0.18 -0.04 3.68 3.84 1oiiC1 PRO 19 HD3 -0.15 0.20 -0.09 -0.04 3.65 3.57 1oiiC1 VAL 20 H 0.03 0.60 0.19 -0.55 8.24 8.50 1oiiC1 VAL 20 HA 0.06 0.11 0.78 -0.75 4.13 4.32 1oiiC1 VAL 20 HB 0.15 -0.02 0.14 -0.04 2.12 2.36 1oiiC1 VAL 20 HG13 0.08 -0.02 -0.05 -0.04 0.97 0.94 1oiiC1 VAL 20 HG23 0.16 -0.03 -0.14 -0.04 0.95 0.90 1oiiC1 ALA 21 H 0.09 0.34 0.31 -0.55 8.40 8.60 1oiiC1 ALA 21 HA 0.05 0.13 0.85 -0.75 4.34 4.61 1oiiC1 ALA 21 HB3 0.08 0.02 0.21 -0.04 1.41 1.68 1oiiC1 GLY 22 H 0.04 0.13 0.20 -0.55 8.43 8.25 1oiiC1 GLY 22 HA2 0.03 0.08 0.33 -0.51 4.01 3.94 1oiiC1 GLY 22 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 1oiiC1 ARG 23 H 0.06 0.04 -0.14 -0.55 8.46 7.87 1oiiC1 ARG 23 HA 0.05 0.22 0.88 -0.75 4.34 4.73 1oiiC1 ARG 23 HB2 0.04 0.18 0.12 -0.04 1.90 2.21 1oiiC1 ARG 23 HB3 0.04 -0.05 0.16 -0.04 1.80 1.91 1oiiC1 ARG 23 HG2 0.02 0.00 -0.04 -0.04 1.67 1.62 1oiiC1 ARG 23 HG3 0.03 -0.12 -0.47 -0.04 1.67 1.07 1oiiC1 ARG 23 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.09 1oiiC1 ARG 23 HD3 0.02 0.15 0.04 -0.04 3.22 3.39 1oiiC1 ILE 24 H 0.08 0.19 -0.11 -0.55 8.25 7.86 1oiiC1 ILE 24 HA 0.10 0.19 0.56 -0.75 4.18 4.27 1oiiC1 ILE 24 HB 0.09 0.15 -0.04 -0.04 1.89 2.05 1oiiC1 ILE 24 HG12 0.13 -0.12 -0.21 -0.04 1.49 1.25 1oiiC1 ILE 24 HG13 0.07 0.21 0.19 -0.04 1.21 1.65 1oiiC1 ILE 24 HG23 0.13 -0.02 -0.44 -0.04 0.93 0.56 1oiiC1 ILE 24 HD13 0.19 -0.01 -0.27 -0.04 0.88 0.75 1oiiC1 GLY 25 H 0.07 0.63 0.29 -0.55 8.43 8.87 1oiiC1 GLY 25 HA2 -0.02 0.21 0.48 -0.51 4.01 4.17 1oiiC1 GLY 25 HA3 0.18 -0.01 0.44 -0.51 4.01 4.12 1oiiC1 ALA 26 H -0.17 0.50 0.37 -0.55 8.40 8.56 1oiiC1 ALA 26 HA -0.07 0.13 0.41 -0.75 4.34 4.05 1oiiC1 ALA 26 HB3 -0.51 0.02 -0.10 -0.04 1.41 0.77 1oiiC1 GLU 27 H 0.02 0.74 0.19 -0.55 8.60 9.00 1oiiC1 GLU 27 HA -0.11 0.12 1.05 -0.75 4.29 4.60 1oiiC1 GLU 27 HB2 0.15 -0.02 0.09 -0.04 2.09 2.26 1oiiC1 GLU 27 HB3 0.06 0.01 0.15 -0.04 1.99 2.17 1oiiC1 GLU 27 HG2 -0.02 0.13 -0.14 -0.04 2.34 2.27 1oiiC1 GLU 27 HG3 0.08 -0.06 -0.02 -0.04 2.34 2.30 1oiiC1 ILE 28 H -0.44 0.68 0.36 -0.55 8.25 8.30 1oiiC1 ILE 28 HA -0.08 0.26 0.98 -0.75 4.18 4.58 1oiiC1 ILE 28 HB -0.92 -0.01 0.09 -0.04 1.89 1.00 1oiiC1 ILE 28 HG12 -0.14 0.01 -0.19 -0.04 1.49 1.12 1oiiC1 ILE 28 HG13 -0.34 -0.05 -0.37 -0.04 1.21 0.41 1oiiC1 ILE 28 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 1oiiC1 ILE 28 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.48 1oiiC1 ARG 29 H 0.05 0.67 0.30 -0.55 8.46 8.92 1oiiC1 ARG 29 HA 0.05 0.08 0.85 -0.75 4.34 4.56 1oiiC1 ARG 29 HB2 0.08 0.11 0.12 -0.04 1.90 2.18 1oiiC1 ARG 29 HB3 0.03 -0.04 0.05 -0.04 1.80 1.80 1oiiC1 ARG 29 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1oiiC1 ARG 29 HG3 -0.01 0.01 -0.22 -0.04 1.67 1.41 1oiiC1 ARG 29 HD2 -0.23 0.04 -0.05 -0.04 3.22 2.93 1oiiC1 ARG 29 HD3 -0.12 -0.03 -0.02 -0.04 3.22 3.01 1oiiC1 GLY 30 H 0.06 0.16 0.16 -0.55 8.43 8.27 1oiiC1 GLY 30 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 1oiiC1 GLY 30 HA3 0.04 0.09 0.29 -0.51 4.01 3.93 1oiiC1 VAL 31 H 0.12 0.16 -0.22 -0.55 8.24 7.75 1oiiC1 VAL 31 HA 0.04 0.17 0.85 -0.75 4.13 4.44 1oiiC1 VAL 31 HB 0.31 0.01 -0.10 -0.04 2.12 2.31 1oiiC1 VAL 31 HG13 0.01 -0.02 -0.32 -0.04 0.97 0.60 1oiiC1 VAL 31 HG23 0.13 0.04 -0.24 -0.04 0.95 0.84 1oiiC1 LYS 32 H -0.03 0.20 0.01 -0.55 8.42 8.04 1oiiC1 LYS 32 HA -0.03 0.16 0.84 -0.75 4.32 4.53 1oiiC1 LEU 33 H -0.09 0.18 0.04 -0.55 8.37 7.94 1oiiC1 LEU 33 HA -0.40 0.04 0.33 -0.75 4.35 3.57 1oiiC1 LEU 33 HB2 -0.39 -0.03 0.03 -0.04 1.64 1.21 1oiiC1 LEU 33 HB3 -1.20 0.03 -0.06 -0.04 1.64 0.36 1oiiC1 LEU 33 HG -0.68 0.04 -0.02 -0.04 1.64 0.95 1oiiC1 LEU 33 HD13 -0.93 0.01 -0.07 -0.04 0.93 -0.11 1oiiC1 LEU 33 HD23 -1.60 0.01 -0.15 -0.04 0.89 -0.89 1oiiC1 SER 34 H -0.02 0.31 0.23 -0.55 8.46 8.43 1oiiC1 SER 34 HA 0.07 0.10 0.34 -0.75 4.49 4.24 1oiiC1 SER 34 HB2 0.04 0.01 0.12 -0.04 3.95 4.08 1oiiC1 SER 34 HB3 0.00 0.18 -0.21 -0.04 3.93 3.86 1oiiC1 PRO 35 HA 0.07 0.27 0.31 -0.51 4.44 4.58 1oiiC1 PRO 35 HB2 0.03 0.03 -0.04 -0.04 2.28 2.25 1oiiC1 PRO 35 HB3 0.03 0.09 0.02 -0.04 2.02 2.12 1oiiC1 PRO 35 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 1oiiC1 PRO 35 HG3 0.06 0.05 0.10 -0.04 2.03 2.19 1oiiC1 PRO 35 HD2 0.05 0.11 0.16 -0.04 3.68 3.96 1oiiC1 PRO 35 HD3 0.08 0.10 0.19 -0.04 3.65 3.97 1oiiC1 ASP 36 H 0.05 -0.03 -0.57 -0.55 8.40 7.30 1oiiC1 ASP 36 HA 0.02 0.24 0.53 -0.75 4.63 4.66 1oiiC1 ASP 36 HB2 0.01 -0.01 -0.07 -0.04 2.71 2.60 1oiiC1 ASP 36 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 1oiiC1 LEU 37 H 0.07 0.22 -0.24 -0.55 8.37 7.87 1oiiC1 LEU 37 HA 0.03 -0.02 0.44 -0.75 4.35 4.04 1oiiC1 LEU 37 HB2 0.11 0.10 0.05 -0.04 1.64 1.85 1oiiC1 LEU 37 HB3 0.07 -0.03 -0.03 -0.04 1.64 1.61 1oiiC1 LEU 37 HG 0.08 -0.03 0.12 -0.04 1.64 1.77 1oiiC1 LEU 37 HD13 0.13 0.00 -0.09 -0.04 0.93 0.94 1oiiC1 LEU 37 HD23 0.00 0.04 -0.02 -0.04 0.89 0.87 1oiiC1 ASP 38 H 0.02 0.03 0.19 -0.55 8.40 8.09 1oiiC1 ASP 38 HA 0.01 0.25 0.46 -0.75 4.63 4.59 1oiiC1 ASP 38 HB2 0.01 -0.05 0.19 -0.04 2.71 2.82 1oiiC1 ASP 38 HB3 0.01 0.12 0.14 -0.04 2.70 2.93 1oiiC1 ALA 39 H 0.00 0.18 0.18 -0.55 8.40 8.22 1oiiC1 ALA 39 HA 0.00 0.19 0.24 -0.75 4.34 4.01 1oiiC1 ALA 39 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1oiiC1 ALA 40 H 0.01 0.08 -0.11 -0.55 8.40 7.83 1oiiC1 ALA 40 HA 0.01 0.14 0.48 -0.75 4.34 4.21 1oiiC1 ALA 40 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1oiiC1 THR 41 H 0.02 0.14 -0.35 -0.55 8.28 7.55 1oiiC1 THR 41 HA 0.04 0.11 0.39 -0.75 4.39 4.18 1oiiC1 THR 41 HB 0.04 0.09 0.07 -0.04 4.32 4.48 1oiiC1 THR 41 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 1oiiC1 VAL 42 H 0.03 0.46 -0.17 -0.55 8.24 8.01 1oiiC1 VAL 42 HA 0.06 0.02 0.23 -0.75 4.13 3.69 1oiiC1 VAL 42 HB 0.00 0.04 0.07 -0.04 2.12 2.19 1oiiC1 VAL 42 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.76 1oiiC1 VAL 42 HG23 0.02 0.03 -0.12 -0.04 0.95 0.83 1oiiC1 GLU 43 H 0.01 0.38 -0.30 -0.55 8.60 8.14 1oiiC1 GLU 43 HA 0.00 0.07 0.39 -0.75 4.29 4.00 1oiiC1 ALA 44 H 0.03 0.49 -0.22 -0.55 8.40 8.14 1oiiC1 ALA 44 HA 0.02 0.04 0.52 -0.75 4.34 4.16 1oiiC1 ALA 44 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1oiiC1 ILE 45 H 0.07 0.48 -0.30 -0.55 8.25 7.96 1oiiC1 ILE 45 HA 0.12 0.00 0.39 -0.75 4.18 3.94 1oiiC1 ILE 45 HB 0.11 0.14 0.11 -0.04 1.89 2.22 1oiiC1 ILE 45 HG12 0.33 -0.05 -0.08 -0.04 1.49 1.64 1oiiC1 ILE 45 HG13 0.16 0.13 -0.04 -0.04 1.21 1.41 1oiiC1 ILE 45 HG23 0.22 -0.01 -0.23 -0.04 0.93 0.86 1oiiC1 ILE 45 HD13 0.17 -0.03 -0.16 -0.04 0.88 0.82 1oiiC1 GLN 46 H 0.03 0.61 -0.09 -0.55 8.47 8.47 1oiiC1 GLN 46 HA 0.01 0.02 0.41 -0.75 4.36 4.05 1oiiC1 GLN 46 HB2 -0.00 0.09 0.17 -0.04 2.15 2.37 1oiiC1 GLN 46 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.94 1oiiC1 GLN 46 HG2 -0.02 0.06 0.06 -0.04 2.40 2.46 1oiiC1 GLN 46 HG3 -0.03 -0.00 -0.00 -0.04 2.39 2.32 1oiiC1 GLN 46 HE21 -0.07 0.26 0.13 -0.04 6.97 7.25 1oiiC1 GLN 46 HE22 -0.06 0.01 0.06 -0.04 7.69 7.66 1oiiC1 ALA 47 H 0.01 0.51 -0.28 -0.55 8.40 8.10 1oiiC1 ALA 47 HA -0.02 0.03 0.42 -0.75 4.34 4.02 1oiiC1 ALA 47 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 1oiiC1 ALA 48 H 0.02 0.48 -0.28 -0.55 8.40 8.08 1oiiC1 ALA 48 HA 0.03 0.04 0.34 -0.75 4.34 4.00 1oiiC1 ALA 48 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1oiiC1 LEU 49 H 0.01 0.38 -0.48 -0.55 8.37 7.73 1oiiC1 LEU 49 HA -0.03 -0.02 0.21 -0.75 4.35 3.76 1oiiC1 LEU 49 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 1oiiC1 LEU 49 HB3 0.00 0.17 0.12 -0.04 1.64 1.90 1oiiC1 LEU 49 HG 0.01 -0.01 -0.29 -0.04 1.64 1.31 1oiiC1 LEU 49 HD13 -0.04 -0.07 -0.32 -0.04 0.93 0.46 1oiiC1 LEU 49 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.68 1oiiC1 VAL 50 H -0.03 0.48 -0.12 -0.55 8.24 8.02 1oiiC1 VAL 50 HA -0.06 0.00 0.42 -0.75 4.13 3.74 1oiiC1 VAL 50 HB -0.07 0.11 0.16 -0.04 2.12 2.27 1oiiC1 VAL 50 HG13 -0.22 -0.02 -0.11 -0.04 0.97 0.59 1oiiC1 VAL 50 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 1oiiC1 ARG 51 H -0.12 0.43 -0.31 -0.55 8.46 7.91 1oiiC1 ARG 51 HA -0.18 0.04 0.29 -0.75 4.34 3.74 1oiiC1 ARG 51 HB2 -0.20 -0.02 0.07 -0.04 1.90 1.71 1oiiC1 ARG 51 HB3 -0.37 0.03 0.10 -0.04 1.80 1.52 1oiiC1 ARG 51 HG2 -1.05 0.01 -0.27 -0.04 1.67 0.32 1oiiC1 ARG 51 HG3 -0.30 -0.02 0.01 -0.04 1.67 1.32 1oiiC1 HIS 52 H -0.09 0.44 -0.19 -0.55 8.41 8.02 1oiiC1 HIS 52 HA -0.03 0.19 0.62 -0.75 4.63 4.66 1oiiC1 HIS 52 HB2 -0.10 0.16 -0.04 -0.04 3.26 3.24 1oiiC1 HIS 52 HB3 -0.07 -0.19 -0.09 -0.04 3.20 2.81 1oiiC1 HIS 52 HD2 -0.06 -0.01 -0.01 -0.04 6.97 6.84 1oiiC1 HIS 52 HE1 -0.03 0.02 -0.09 -0.04 7.75 7.61 1oiiC1 LYS 53 H -0.01 0.46 -0.11 -0.55 8.42 8.20 1oiiC1 LYS 53 HA 0.03 0.11 0.43 -0.75 4.32 4.13 1oiiC1 LYS 53 HB2 0.05 0.13 -0.27 -0.04 1.87 1.74 1oiiC1 LYS 53 HB3 0.09 -0.05 -0.02 -0.04 1.79 1.76 1oiiC1 LYS 53 HG2 0.07 -0.01 0.09 -0.04 1.46 1.57 1oiiC1 LYS 53 HG3 0.06 -0.05 0.08 -0.04 1.46 1.51 1oiiC1 LYS 53 HD2 -0.03 0.08 -0.34 -0.04 1.69 1.36 1oiiC1 LYS 53 HD3 0.01 0.04 -0.17 -0.04 1.68 1.52 1oiiC1 LYS 53 HE2 -0.00 -0.19 0.06 -0.04 2.99 2.82 1oiiC1 LYS 53 HE3 -0.04 -0.06 0.07 -0.04 2.99 2.91 1oiiC1 VAL 54 H -0.13 0.50 -0.06 -0.55 8.24 8.01 1oiiC1 VAL 54 HA -0.32 0.26 0.62 -0.75 4.13 3.94 1oiiC1 VAL 54 HB -0.73 0.04 0.05 -0.04 2.12 1.44 1oiiC1 VAL 54 HG13 -0.46 -0.02 -0.04 -0.04 0.97 0.40 1oiiC1 VAL 54 HG23 -1.90 -0.01 -0.21 -0.04 0.95 -1.22 1oiiC1 ILE 55 H -0.59 0.65 0.35 -0.55 8.25 8.10 1oiiC1 ILE 55 HA -0.62 0.27 1.11 -0.75 4.18 4.18 1oiiC1 ILE 55 HB -0.43 0.01 -0.00 -0.04 1.89 1.42 1oiiC1 ILE 55 HG12 -0.15 0.11 0.04 -0.04 1.49 1.45 1oiiC1 ILE 55 HG13 -0.06 -0.08 -0.10 -0.04 1.21 0.93 1oiiC1 ILE 55 HG23 -0.14 -0.02 -0.34 -0.04 0.93 0.39 1oiiC1 ILE 55 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.79 1oiiC1 PHE 56 H -0.50 0.59 0.47 -0.55 8.34 8.35 1oiiC1 PHE 56 HA -0.49 0.34 1.16 -0.75 4.62 4.87 1oiiC1 PHE 56 HB2 -0.79 -0.05 0.08 -0.04 3.15 2.35 1oiiC1 PHE 56 HB3 -1.36 -0.01 -0.04 -0.04 3.06 1.61 1oiiC1 PHE 56 HD2 -1.11 0.03 -0.25 -0.04 7.28 5.92 1oiiC1 PHE 56 HE2 -0.72 -0.02 -0.15 -0.04 7.38 6.45 1oiiC1 PHE 56 HZ -0.54 0.02 -0.20 -0.04 7.32 6.56 1oiiC1 PHE 57 H 0.14 0.76 0.43 -0.55 8.34 9.12 1oiiC1 PHE 57 HA 0.01 0.26 1.03 -0.75 4.62 5.17 1oiiC1 PHE 57 HB2 -0.04 -0.07 0.22 -0.04 3.15 3.21 1oiiC1 PHE 57 HB3 -0.02 0.09 0.11 -0.04 3.06 3.19 1oiiC1 PHE 57 HD2 -0.07 0.08 -0.06 -0.04 7.28 7.19 1oiiC1 PHE 57 HE2 -0.04 -0.01 -0.17 -0.04 7.38 7.12 1oiiC1 PHE 57 HZ -0.00 0.00 -0.13 -0.04 7.32 7.15 1oiiC1 ARG 58 H 0.15 0.20 0.19 -0.55 8.46 8.45 1oiiC1 ARG 58 HA 0.23 0.10 0.82 -0.75 4.34 4.74 1oiiC1 ARG 58 HB2 0.13 0.01 0.06 -0.04 1.90 2.06 1oiiC1 ARG 58 HB3 0.17 -0.00 0.09 -0.04 1.80 2.02 1oiiC1 ARG 58 HG2 0.39 -0.03 -0.17 -0.04 1.67 1.82 1oiiC1 ARG 58 HG3 0.21 0.04 -0.02 -0.04 1.67 1.85 1oiiC1 ARG 58 HD2 0.24 0.03 -0.03 -0.04 3.22 3.42 1oiiC1 ARG 58 HD3 0.11 0.00 -0.01 -0.04 3.22 3.29 1oiiC1 GLY 59 H 0.15 0.17 0.02 -0.55 8.43 8.22 1oiiC1 GLY 59 HA2 0.09 0.05 0.33 -0.51 4.01 3.97 1oiiC1 GLY 59 HA3 0.10 0.05 0.26 -0.51 4.01 3.90 1oiiC1 GLN 60 H 0.10 0.61 -0.07 -0.55 8.47 8.57 1oiiC1 GLN 60 HA 0.17 0.08 0.66 -0.75 4.36 4.52 1oiiC1 GLN 60 HB2 -0.03 0.16 0.14 -0.04 2.15 2.39 1oiiC1 GLN 60 HB3 -0.20 -0.11 0.15 -0.04 2.02 1.81 1oiiC1 GLN 60 HG2 0.13 0.08 -0.38 -0.04 2.40 2.19 1oiiC1 GLN 60 HG3 0.01 -0.04 -0.03 -0.04 2.39 2.28 1oiiC1 GLN 60 HE21 0.13 0.18 0.14 -0.04 6.97 7.38 1oiiC1 GLN 60 HE22 0.18 0.33 -0.10 -0.04 7.69 8.06 1oiiC1 THR 61 H 0.10 0.40 -0.58 -0.55 8.28 7.65 1oiiC1 THR 61 HA -0.02 0.13 0.35 -0.75 4.39 4.11 1oiiC1 THR 61 HB 0.05 -0.02 -0.01 -0.04 4.32 4.30 1oiiC1 THR 61 HG23 0.08 0.03 -0.02 -0.04 1.22 1.27 1oiiC1 HIS 62 H 0.23 0.09 -0.16 -0.55 8.41 8.02 1oiiC1 HIS 62 HA 0.00 0.06 0.36 -0.75 4.63 4.30 1oiiC1 HIS 62 HB2 -0.01 -0.02 0.01 -0.04 3.26 3.20 1oiiC1 HIS 62 HB3 -0.00 -0.01 0.06 -0.04 3.20 3.20 1oiiC1 HIS 62 HD2 -0.03 -0.08 -0.22 -0.04 6.97 6.58 1oiiC1 HIS 62 HE1 -0.05 -0.01 0.08 -0.04 7.75 7.72 1oiiC1 LEU 63 H -0.66 0.34 -0.49 -0.55 8.37 7.01 1oiiC1 LEU 63 HA -0.20 -0.05 0.25 -0.75 4.35 3.60 1oiiC1 LEU 63 HB2 -0.44 0.27 0.12 -0.04 1.64 1.55 1oiiC1 LEU 63 HB3 -0.17 -0.02 -0.11 -0.04 1.64 1.30 1oiiC1 LEU 63 HG -0.31 0.04 -0.07 -0.04 1.64 1.25 1oiiC1 LEU 63 HD13 -0.15 0.00 -0.11 -0.04 0.93 0.63 1oiiC1 LEU 63 HD23 -0.05 -0.02 -0.27 -0.04 0.89 0.50 1oiiC1 ASP 64 H -0.03 -0.02 0.23 -0.55 8.40 8.04 1oiiC1 ASP 64 HA -0.03 0.33 0.87 -0.75 4.63 5.05 1oiiC1 ASP 64 HB2 -0.00 -0.09 0.20 -0.04 2.71 2.78 1oiiC1 ASP 64 HB3 -0.01 0.21 -0.00 -0.04 2.70 2.86 1oiiC1 ASP 65 H -0.01 0.22 0.14 -0.55 8.40 8.21 1oiiC1 ASP 65 HA -0.00 0.13 0.24 -0.75 4.63 4.24 1oiiC1 ASP 65 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 1oiiC1 ASP 65 HB3 0.00 0.06 -0.05 -0.04 2.70 2.67 1oiiC1 GLN 66 H 0.00 0.08 -0.13 -0.55 8.47 7.88 1oiiC1 GLN 66 HA 0.01 0.16 0.49 -0.75 4.36 4.26 1oiiC1 SER 67 H 0.01 0.01 -0.14 -0.55 8.46 7.80 1oiiC1 SER 67 HA 0.04 0.08 0.43 -0.75 4.49 4.29 1oiiC1 SER 67 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 1oiiC1 SER 67 HB3 0.01 -0.06 0.16 -0.04 3.93 4.00 1oiiC1 GLN 68 H 0.01 0.61 -0.20 -0.55 8.47 8.35 1oiiC1 GLN 68 HA 0.07 0.02 0.25 -0.75 4.36 3.95 1oiiC1 GLN 68 HB2 -0.00 0.04 -0.07 -0.04 2.15 2.08 1oiiC1 GLN 68 HB3 0.02 0.08 0.00 -0.04 2.02 2.07 1oiiC1 GLN 68 HG2 0.04 0.00 -0.33 -0.04 2.40 2.07 1oiiC1 GLN 68 HG3 0.07 -0.04 -0.12 -0.04 2.39 2.26 1oiiC1 GLN 68 HE21 0.03 0.47 -0.07 -0.04 6.97 7.36 1oiiC1 GLN 68 HE22 0.03 -0.03 -0.14 -0.04 7.69 7.51 1oiiC1 GLU 69 H 0.02 0.42 -0.22 -0.55 8.60 8.27 1oiiC1 GLU 69 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1oiiC1 GLU 69 HB2 0.01 0.12 0.24 -0.04 2.09 2.42 1oiiC1 GLU 69 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1oiiC1 GLU 69 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.32 1oiiC1 GLU 69 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 1oiiC1 GLY 70 H 0.03 0.54 -0.17 -0.55 8.43 8.28 1oiiC1 GLY 70 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 1oiiC1 GLY 70 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 1oiiC1 PHE 71 H 0.16 0.72 -0.16 -0.55 8.34 8.50 1oiiC1 PHE 71 HA -0.04 0.09 0.35 -0.75 4.62 4.27 1oiiC1 PHE 71 HB2 -0.05 -0.19 -0.24 -0.04 3.15 2.63 1oiiC1 PHE 71 HB3 -0.06 0.11 0.01 -0.04 3.06 3.08 1oiiC1 PHE 71 HD2 -0.09 0.10 -0.07 -0.04 7.28 7.18 1oiiC1 PHE 71 HE2 -0.14 -0.01 -0.13 -0.04 7.38 7.06 1oiiC1 PHE 71 HZ -0.18 0.01 -0.15 -0.04 7.32 6.96 1oiiC1 ALA 72 H -0.02 0.50 -0.27 -0.55 8.40 8.06 1oiiC1 ALA 72 HA -0.45 -0.02 0.18 -0.75 4.34 3.29 1oiiC1 ALA 72 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 1oiiC1 LYS 73 H -0.11 0.44 -0.18 -0.55 8.42 8.01 1oiiC1 LYS 73 HA -0.10 0.23 0.49 -0.75 4.32 4.18 1oiiC1 LYS 73 HB2 -0.06 0.11 0.14 -0.04 1.87 2.01 1oiiC1 LYS 73 HB3 -0.06 -0.05 0.06 -0.04 1.79 1.70 1oiiC1 LEU 74 H -0.24 0.38 -0.48 -0.55 8.37 7.49 1oiiC1 LEU 74 HA -0.11 0.02 0.53 -0.75 4.35 4.04 1oiiC1 LEU 74 HB2 -0.34 0.14 0.06 -0.04 1.64 1.45 1oiiC1 LEU 74 HB3 -0.12 -0.11 0.06 -0.04 1.64 1.42 1oiiC1 LEU 74 HG -0.10 0.17 0.16 -0.04 1.64 1.83 1oiiC1 LEU 74 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1oiiC1 LEU 74 HD23 -0.04 0.01 0.02 -0.04 0.89 0.84 1oiiC1 LEU 75 H -0.28 0.64 -0.29 -0.55 8.37 7.90 1oiiC1 LEU 75 HA -0.15 0.13 0.75 -0.75 4.35 4.32 1oiiC1 LEU 75 HB2 -0.26 0.10 -0.01 -0.04 1.64 1.43 1oiiC1 LEU 75 HB3 -0.16 -0.08 -0.03 -0.04 1.64 1.34 1oiiC1 LEU 75 HG -0.67 0.07 -0.13 -0.04 1.64 0.87 1oiiC1 LEU 75 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.59 1oiiC1 LEU 75 HD23 -0.13 -0.01 -0.17 -0.04 0.89 0.55 1oiiC1 GLY 76 H -0.14 0.41 -0.01 -0.55 8.43 8.15 1oiiC1 GLY 76 HA2 -0.08 0.05 0.29 -0.51 4.01 3.76 1oiiC1 GLY 76 HA3 -0.09 0.01 0.33 -0.51 4.01 3.74 1oiiC1 GLU 77 H -0.07 0.16 0.13 -0.55 8.60 8.27 1oiiC1 GLU 77 HA -0.06 0.24 0.82 -0.75 4.29 4.54 1oiiC1 GLU 77 HB2 -0.05 -0.08 0.21 -0.04 2.09 2.13 1oiiC1 GLU 77 HB3 -0.04 0.11 -0.01 -0.04 1.99 2.01 1oiiC1 GLU 77 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.28 1oiiC1 GLU 77 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.20 1oiiC1 PRO 78 HA -0.05 0.36 0.52 -0.51 4.44 4.76 1oiiC1 PRO 78 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.24 1oiiC1 PRO 78 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 1oiiC1 PRO 78 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 1oiiC1 PRO 78 HG3 -0.06 0.02 -0.06 -0.04 2.03 1.89 1oiiC1 PRO 78 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 1oiiC1 PRO 78 HD3 -0.07 0.40 0.29 -0.04 3.65 4.23 1oiiC1 VAL 79 H -0.03 0.38 0.19 -0.55 8.24 8.23 1oiiC1 VAL 79 HA -0.02 0.21 0.58 -0.75 4.13 4.15 1oiiC1 VAL 79 HB -0.02 0.02 0.04 -0.04 2.12 2.12 1oiiC1 VAL 79 HG13 -0.03 0.03 -0.21 -0.04 0.97 0.72 1oiiC1 VAL 79 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.94 1oiiC1 ARG 103 HA -0.01 -0.08 0.16 -0.75 4.34 3.66 1oiiC1 ARG 103 HB2 -0.05 0.01 0.09 -0.04 1.90 1.91 1oiiC1 ARG 103 HB3 -0.08 -0.04 0.06 -0.04 1.80 1.69 1oiiC1 ARG 103 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.55 1oiiC1 ARG 103 HG3 0.07 0.01 0.01 -0.04 1.67 1.72 1oiiC1 ARG 103 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 1oiiC1 ARG 103 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.13 1oiiC1 ALA 104 H -0.07 0.12 0.02 -0.55 8.40 7.93 1oiiC1 ALA 104 HA -0.24 0.14 0.37 -0.75 4.34 3.86 1oiiC1 ALA 104 HB3 -0.07 0.01 0.13 -0.04 1.41 1.44 1oiiC1 ASN 105 H -0.29 0.50 -0.12 -0.55 8.53 8.07 1oiiC1 ASN 105 HA -1.09 0.11 0.72 -0.75 4.76 3.75 1oiiC1 ASN 105 HB2 -0.44 -0.12 0.15 -0.04 2.88 2.43 1oiiC1 ASN 105 HB3 -0.26 0.07 0.09 -0.04 2.79 2.66 1oiiC1 ASN 105 HD21 -0.09 0.01 0.08 -0.04 7.03 6.99 1oiiC1 ASN 105 HD22 -0.06 -0.08 0.10 -0.04 7.74 7.66 1oiiC1 SER 106 H -0.62 0.53 -0.44 -0.55 8.46 7.39 1oiiC1 SER 106 HA -0.27 0.06 0.48 -0.75 4.49 4.01 1oiiC1 SER 106 HB2 -0.44 0.03 -0.18 -0.04 3.95 3.32 1oiiC1 SER 106 HB3 -0.54 -0.01 -0.09 -0.04 3.93 3.24 1oiiC1 TRP 107 H 0.32 0.12 0.08 -0.55 7.97 7.94 1oiiC1 TRP 107 HA 0.03 0.27 0.51 -0.75 4.62 4.67 1oiiC1 TRP 107 HB2 0.10 -0.03 0.12 -0.04 3.23 3.38 1oiiC1 TRP 107 HB3 0.04 -0.01 -0.07 -0.04 3.23 3.15 1oiiC1 TRP 107 HD1 0.13 -0.01 -0.04 -0.04 7.22 7.26 1oiiC1 TRP 107 HE1 -0.18 0.02 -0.11 -0.04 10.20 9.89 1oiiC1 TRP 107 HE3 -0.07 -0.03 -0.25 -0.04 7.59 7.21 1oiiC1 TRP 107 HZ2 -0.16 0.02 -0.18 -0.04 7.44 7.08 1oiiC1 TRP 107 HZ3 -0.05 0.04 -0.49 -0.04 7.13 6.59 1oiiC1 TRP 107 HH2 -0.03 0.02 -0.46 -0.04 7.19 6.69 1oiiC1 HIS 108 H -0.15 0.50 0.47 -0.55 8.41 8.68 1oiiC1 HIS 108 HA 0.07 -0.09 0.82 -0.75 4.63 4.68 1oiiC1 HIS 108 HB2 -0.12 0.02 0.06 -0.04 3.26 3.19 1oiiC1 HIS 108 HB3 -0.21 0.06 -0.30 -0.04 3.20 2.70 1oiiC1 HIS 108 HD2 0.15 -0.04 -0.51 -0.04 6.97 6.52 1oiiC1 HIS 108 HE1 -0.24 -0.03 0.01 -0.04 7.75 7.45 1oiiC1 THR 109 H 0.20 0.19 0.21 -0.55 8.28 8.34 1oiiC1 THR 109 HA 0.08 0.14 0.81 -0.75 4.39 4.66 1oiiC1 THR 109 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 1oiiC1 THR 109 HG23 -0.10 0.06 0.02 -0.04 1.22 1.16 1oiiC1 ASP 110 H 0.36 0.16 0.04 -0.55 8.40 8.41 1oiiC1 ASP 110 HA 0.50 -0.03 0.21 -0.75 4.63 4.55 1oiiC1 ASP 110 HB2 0.34 0.06 0.06 -0.04 2.71 3.13 1oiiC1 ASP 110 HB3 0.27 0.01 -0.03 -0.04 2.70 2.92 1oiiC1 VAL 111 H 0.13 0.11 0.18 -0.55 8.24 8.10 1oiiC1 VAL 111 HA -1.06 -0.01 0.33 -0.75 4.13 2.63 1oiiC1 VAL 111 HB -0.21 0.13 0.00 -0.04 2.12 2.00 1oiiC1 VAL 111 HG13 -0.64 -0.01 0.01 -0.04 0.97 0.28 1oiiC1 VAL 111 HG23 -0.02 -0.02 -0.21 -0.04 0.95 0.66 1oiiC1 THR 112 H -0.19 0.18 -0.15 -0.55 8.28 7.58 1oiiC1 THR 112 HA -0.45 0.23 0.30 -0.75 4.39 3.72 1oiiC1 THR 112 HB -0.59 0.04 0.03 -0.04 4.32 3.76 1oiiC1 THR 112 HG23 -0.79 0.04 -0.17 -0.04 1.22 0.25 1oiiC1 PHE 113 H -0.70 -0.06 -0.58 -0.55 8.34 6.45 1oiiC1 PHE 113 HA 0.13 0.13 0.33 -0.75 4.62 4.45 1oiiC1 PHE 113 HB2 0.03 0.06 -0.11 -0.04 3.15 3.09 1oiiC1 PHE 113 HB3 -0.05 -0.02 -0.35 -0.04 3.06 2.60 1oiiC1 PHE 113 HD2 -0.86 0.02 -0.25 -0.04 7.28 6.15 1oiiC1 PHE 113 HE2 -0.58 -0.01 -0.05 -0.04 7.38 6.70 1oiiC1 PHE 113 HZ -0.16 -0.00 -0.03 -0.04 7.32 7.08 1oiiC1 VAL 114 H -0.39 0.46 -0.37 -0.55 8.24 7.39 1oiiC1 VAL 114 HA 0.01 0.16 0.80 -0.75 4.13 4.35 1oiiC1 VAL 114 HB -0.12 -0.14 0.02 -0.04 2.12 1.84 1oiiC1 VAL 114 HG13 -0.65 -0.01 -0.14 -0.04 0.97 0.13 1oiiC1 VAL 114 HG23 -0.17 0.06 -0.32 -0.04 0.95 0.48 1oiiC1 GLU 115 H 0.03 0.06 0.02 -0.55 8.60 8.17 1oiiC1 GLU 115 HA 0.04 0.12 0.17 -0.75 4.29 3.87 1oiiC1 GLU 115 HB2 0.04 -0.06 0.12 -0.04 2.09 2.14 1oiiC1 GLU 115 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 1oiiC1 GLU 115 HG2 0.02 0.12 -0.16 -0.04 2.34 2.28 1oiiC1 GLU 115 HG3 -0.00 -0.10 -0.20 -0.04 2.34 2.00 1oiiC1 ALA 116 H -0.01 0.03 -0.18 -0.55 8.40 7.69 1oiiC1 ALA 116 HA -0.16 0.36 0.46 -0.75 4.34 4.25 1oiiC1 ALA 116 HB3 -0.06 0.03 -0.07 -0.04 1.41 1.26 1oiiC1 TYR 117 H -0.34 0.30 -0.25 -0.55 8.29 7.45 1oiiC1 TYR 117 HA -0.12 0.00 0.34 -0.75 4.56 4.02 1oiiC1 TYR 117 HB2 -0.12 0.12 -0.03 -0.04 3.06 2.99 1oiiC1 TYR 117 HB3 -0.17 0.16 -0.10 -0.04 2.98 2.83 1oiiC1 TYR 117 HD2 -0.09 0.19 -0.17 -0.04 7.15 7.04 1oiiC1 TYR 117 HE2 -0.33 0.00 -0.11 -0.04 6.85 6.37 1oiiC1 PRO 118 HA -0.02 0.04 0.44 -0.51 4.44 4.39 1oiiC1 PRO 118 HB2 0.11 -0.07 -0.04 -0.04 2.28 2.24 1oiiC1 PRO 118 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 1oiiC1 PRO 118 HG2 0.06 -0.05 -0.04 -0.04 2.03 1.96 1oiiC1 PRO 118 HG3 0.01 0.02 -0.01 -0.04 2.03 2.01 1oiiC1 PRO 118 HD2 0.15 0.28 0.00 -0.04 3.68 4.08 1oiiC1 PRO 118 HD3 0.03 0.09 0.11 -0.04 3.65 3.84 1oiiC1 LYS 119 H -0.06 0.43 -0.05 -0.55 8.42 8.19 1oiiC1 LYS 119 HA -0.02 0.15 0.74 -0.75 4.32 4.44 1oiiC1 LYS 119 HB2 -0.08 -0.07 0.12 -0.04 1.87 1.80 1oiiC1 LYS 119 HB3 -0.10 -0.01 0.09 -0.04 1.79 1.73 1oiiC1 LYS 119 HG2 -0.08 0.06 -0.25 -0.04 1.46 1.15 1oiiC1 LYS 119 HG3 -0.08 -0.05 -0.41 -0.04 1.46 0.88 1oiiC1 LYS 119 HD2 -0.07 -0.07 -0.03 -0.04 1.69 1.49 1oiiC1 LYS 119 HD3 -0.08 0.06 0.03 -0.04 1.68 1.65 1oiiC1 LYS 119 HE2 -0.08 -0.09 -0.02 -0.04 2.99 2.77 1oiiC1 LYS 119 HE3 -0.09 -0.06 -0.15 -0.04 2.99 2.65 1oiiC1 ALA 120 H -0.09 0.33 0.05 -0.55 8.40 8.15 1oiiC1 ALA 120 HA -0.27 0.14 0.65 -0.75 4.34 4.11 1oiiC1 ALA 120 HB3 -0.16 0.03 -0.03 -0.04 1.41 1.20 1oiiC1 SER 121 H -1.14 0.29 0.30 -0.55 8.46 7.37 1oiiC1 SER 121 HA -0.35 0.22 0.68 -0.75 4.49 4.27 1oiiC1 SER 121 HB2 -2.04 -0.05 -0.01 -0.04 3.95 1.81 1oiiC1 SER 121 HB3 -0.53 0.02 -0.08 -0.04 3.93 3.30 1oiiC1 ILE 122 H -0.20 0.70 0.31 -0.55 8.25 8.52 1oiiC1 ILE 122 HA -0.07 0.26 0.93 -0.75 4.18 4.55 1oiiC1 ILE 122 HB -0.01 -0.06 0.16 -0.04 1.89 1.94 1oiiC1 ILE 122 HG12 0.12 0.01 -0.10 -0.04 1.49 1.48 1oiiC1 ILE 122 HG13 -0.11 -0.01 -0.40 -0.04 1.21 0.65 1oiiC1 ILE 122 HG23 0.13 -0.00 -0.16 -0.04 0.93 0.86 1oiiC1 ILE 122 HD13 -0.10 0.01 -0.15 -0.04 0.88 0.60 1oiiC1 LEU 123 H 0.19 0.69 0.30 -0.55 8.37 9.00 1oiiC1 LEU 123 HA 0.11 0.28 1.01 -0.75 4.35 5.00 1oiiC1 LEU 123 HB2 0.43 -0.03 -0.24 -0.04 1.64 1.76 1oiiC1 LEU 123 HB3 0.72 -0.03 0.05 -0.04 1.64 2.34 1oiiC1 LEU 123 HG -0.00 0.01 -0.31 -0.04 1.64 1.30 1oiiC1 LEU 123 HD13 0.12 0.02 -0.28 -0.04 0.93 0.74 1oiiC1 LEU 123 HD23 0.41 -0.00 -0.17 -0.04 0.89 1.08 1oiiC1 ARG 124 H 0.05 0.61 0.35 -0.55 8.46 8.92 1oiiC1 ARG 124 HA 0.20 0.34 1.06 -0.75 4.34 5.18 1oiiC1 ARG 124 HB2 0.04 -0.02 -0.07 -0.04 1.90 1.81 1oiiC1 ARG 124 HB3 0.02 -0.06 0.11 -0.04 1.80 1.83 1oiiC1 ARG 124 HG2 0.02 -0.05 -0.43 -0.04 1.67 1.16 1oiiC1 ARG 124 HG3 0.07 0.11 -0.11 -0.04 1.67 1.69 1oiiC1 ARG 124 HD2 -0.04 0.11 -0.10 -0.04 3.22 3.16 1oiiC1 ARG 124 HD3 -0.05 -0.02 -0.11 -0.04 3.22 2.99 1oiiC1 SER 125 H 0.22 0.70 0.27 -0.55 8.46 9.10 1oiiC1 SER 125 HA -0.25 0.10 0.74 -0.75 4.49 4.33 1oiiC1 SER 125 HB2 0.15 0.02 -0.02 -0.04 3.95 4.06 1oiiC1 SER 125 HB3 0.30 -0.07 0.19 -0.04 3.93 4.31 1oiiC1 VAL 126 H -0.09 0.61 0.40 -0.55 8.24 8.62 1oiiC1 VAL 126 HA -0.00 0.10 0.76 -0.75 4.13 4.24 1oiiC1 VAL 126 HB -0.04 0.00 0.01 -0.04 2.12 2.06 1oiiC1 VAL 126 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.82 1oiiC1 VAL 126 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.75 1oiiC1 VAL 127 H -0.06 0.43 0.29 -0.55 8.24 8.35 1oiiC1 VAL 127 HA -0.01 0.15 0.79 -0.75 4.13 4.31 1oiiC1 VAL 127 HB -0.04 -0.14 0.02 -0.04 2.12 1.91 1oiiC1 VAL 127 HG13 -0.02 0.06 -0.24 -0.04 0.97 0.73 1oiiC1 VAL 127 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.75 1oiiC1 ALA 128 H 0.00 0.17 0.03 -0.55 8.40 8.05 1oiiC1 ALA 128 HA -0.07 0.21 0.86 -0.75 4.34 4.60 1oiiC1 ALA 128 HB3 0.09 0.02 -0.21 -0.04 1.41 1.27 1oiiC1 PRO 129 HA -0.01 -0.06 0.38 -0.51 4.44 4.24 1oiiC1 PRO 129 HB2 -0.03 0.15 -0.27 -0.04 2.28 2.09 1oiiC1 PRO 129 HB3 0.02 -0.01 0.00 -0.04 2.02 2.00 1oiiC1 PRO 129 HG2 -0.58 -0.06 -0.13 -0.04 2.03 1.22 1oiiC1 PRO 129 HG3 -0.20 0.20 -0.26 -0.04 2.03 1.74 1oiiC1 PRO 129 HD2 -0.15 0.09 0.14 -0.04 3.68 3.72 1oiiC1 PRO 129 HD3 -0.20 0.16 0.22 -0.04 3.65 3.79 1oiiC1 ALA 130 H 0.01 0.05 0.20 -0.55 8.40 8.12 1oiiC1 ALA 130 HA 0.01 0.10 0.48 -0.75 4.34 4.17 1oiiC1 ALA 130 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 1oiiC1 SER 131 H 0.03 0.11 -0.07 -0.55 8.46 7.98 1oiiC1 SER 131 HA 0.01 0.19 0.52 -0.75 4.49 4.45 1oiiC1 SER 131 HB2 0.02 -0.04 0.07 -0.04 3.95 3.95 1oiiC1 SER 131 HB3 0.01 0.05 -0.07 -0.04 3.93 3.88 1oiiC1 GLY 132 H 0.03 0.08 0.04 -0.55 8.43 8.04 1oiiC1 GLY 132 HA2 0.08 -0.05 0.28 -0.51 4.01 3.81 1oiiC1 GLY 132 HA3 0.13 0.16 0.56 -0.51 4.01 4.35 1oiiC1 GLY 133 H 0.20 0.02 0.09 -0.55 8.43 8.20 1oiiC1 GLY 133 HA2 -0.02 0.10 0.33 -0.51 4.01 3.91 1oiiC1 GLY 133 HA3 -0.17 0.19 0.42 -0.51 4.01 3.94 1oiiC1 ASP 134 H 0.13 -0.11 -0.05 -0.55 8.40 7.82 1oiiC1 ASP 134 HA 0.31 0.15 0.49 -0.75 4.63 4.83 1oiiC1 ASP 134 HB2 0.06 -0.11 -0.08 -0.04 2.71 2.55 1oiiC1 ASP 134 HB3 0.06 0.09 -0.06 -0.04 2.70 2.76 1oiiC1 THR 135 H 0.22 0.48 0.35 -0.55 8.28 8.77 1oiiC1 THR 135 HA -0.07 0.23 0.97 -0.75 4.39 4.77 1oiiC1 THR 135 HB 0.13 -0.04 0.04 -0.04 4.32 4.40 1oiiC1 THR 135 HG23 -1.00 0.01 -0.15 -0.04 1.22 0.04 1oiiC1 VAL 136 H -0.39 0.64 0.35 -0.55 8.24 8.28 1oiiC1 VAL 136 HA 0.14 0.28 1.14 -0.75 4.13 4.95 1oiiC1 VAL 136 HB -0.41 -0.05 -0.00 -0.04 2.12 1.61 1oiiC1 VAL 136 HG13 0.31 0.02 -0.21 -0.04 0.97 1.05 1oiiC1 VAL 136 HG23 -0.11 -0.01 -0.18 -0.04 0.95 0.61 1oiiC1 TRP 137 H 0.55 0.61 0.40 -0.55 7.97 8.98 1oiiC1 TRP 137 HA 0.23 0.27 1.11 -0.75 4.62 5.47 1oiiC1 TRP 137 HB2 0.13 -0.06 0.07 -0.04 3.23 3.33 1oiiC1 TRP 137 HB3 0.08 0.09 0.01 -0.04 3.23 3.38 1oiiC1 TRP 137 HD1 -0.35 0.07 -0.10 -0.04 7.22 6.81 1oiiC1 TRP 137 HE1 -2.43 -0.04 -0.16 -0.04 10.20 7.53 1oiiC1 TRP 137 HE3 0.20 0.11 -0.16 -0.04 7.59 7.70 1oiiC1 TRP 137 HZ2 -0.13 -0.01 -0.17 -0.04 7.44 7.08 1oiiC1 TRP 137 HZ3 0.19 0.00 -0.12 -0.04 7.13 7.15 1oiiC1 TRP 137 HH2 0.20 -0.01 -0.14 -0.04 7.19 7.20 1oiiC1 ALA 138 H 0.39 0.55 0.37 -0.55 8.40 9.17 1oiiC1 ALA 138 HA 0.13 0.35 1.05 -0.75 4.34 5.11 1oiiC1 ALA 138 HB3 -0.28 0.03 -0.11 -0.04 1.41 1.02 1oiiC1 ASN 139 H 0.07 0.87 0.35 -0.55 8.53 9.27 1oiiC1 ASN 139 HA 0.10 0.22 0.88 -0.75 4.76 5.20 1oiiC1 ASN 139 HB2 0.08 0.08 0.15 -0.04 2.88 3.15 1oiiC1 ASN 139 HB3 0.05 -0.02 0.33 -0.04 2.79 3.11 1oiiC1 ASN 139 HD21 0.02 -0.02 0.12 -0.04 7.03 7.11 1oiiC1 ASN 139 HD22 0.05 0.59 0.28 -0.04 7.74 8.63 1oiiC1 THR 140 H 0.08 0.56 0.12 -0.55 8.28 8.49 1oiiC1 THR 140 HA 0.02 0.08 0.45 -0.75 4.39 4.19 1oiiC1 THR 140 HB 0.04 -0.07 0.16 -0.04 4.32 4.40 1oiiC1 THR 140 HG23 0.03 0.00 -0.24 -0.04 1.22 0.97 1oiiC1 ALA 141 H 0.05 0.21 -0.10 -0.55 8.40 8.01 1oiiC1 ALA 141 HA 0.05 0.31 0.89 -0.75 4.34 4.84 1oiiC1 ALA 141 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1oiiC1 ALA 142 H 0.04 0.12 -0.05 -0.55 8.40 7.97 1oiiC1 ALA 142 HA 0.03 0.07 0.56 -0.75 4.34 4.24 1oiiC1 ALA 142 HB3 0.03 0.06 0.14 -0.04 1.41 1.60 1oiiC1 ALA 143 H 0.03 0.39 -0.14 -0.55 8.40 8.13 1oiiC1 ALA 143 HA 0.02 0.09 0.33 -0.75 4.34 4.01 1oiiC1 ALA 143 HB3 0.00 0.02 -0.13 -0.04 1.41 1.26 1oiiC1 TYR 144 H 0.13 0.32 -0.28 -0.55 8.29 7.91 1oiiC1 TYR 144 HA -0.07 -0.01 0.42 -0.75 4.56 4.14 1oiiC1 TYR 144 HB2 -0.03 -0.09 0.03 -0.04 3.06 2.93 1oiiC1 TYR 144 HB3 -0.02 0.27 0.14 -0.04 2.98 3.33 1oiiC1 TYR 144 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.97 1oiiC1 TYR 144 HE2 -0.02 0.00 -0.06 -0.04 6.85 6.73 1oiiC1 GLN 145 H 0.09 0.41 -0.24 -0.55 8.47 8.19 1oiiC1 GLN 145 HA -0.10 0.00 0.28 -0.75 4.36 3.79 1oiiC1 GLU 146 H -0.06 0.44 -0.27 -0.55 8.60 8.16 1oiiC1 GLU 146 HA -0.07 0.05 0.63 -0.75 4.29 4.15 1oiiC1 GLU 146 HB2 -0.01 -0.12 0.10 -0.04 2.09 2.02 1oiiC1 GLU 146 HB3 -0.01 0.05 0.08 -0.04 1.99 2.06 1oiiC1 GLU 146 HG2 -0.08 0.34 0.00 -0.04 2.34 2.57 1oiiC1 GLU 146 HG3 -0.06 -0.11 -0.28 -0.04 2.34 1.85 1oiiC1 LEU 147 H -0.28 0.43 -0.45 -0.55 8.37 7.52 1oiiC1 LEU 147 HA -0.39 -0.00 0.45 -0.75 4.35 3.66 1oiiC1 LEU 147 HB2 -0.39 0.07 0.05 -0.04 1.64 1.32 1oiiC1 LEU 147 HB3 -0.28 -0.15 -0.04 -0.04 1.64 1.13 1oiiC1 LEU 147 HG -0.33 0.29 0.14 -0.04 1.64 1.70 1oiiC1 LEU 147 HD13 -0.24 -0.04 -0.08 -0.04 0.93 0.53 1oiiC1 LEU 147 HD23 -0.59 -0.04 -0.05 -0.04 0.89 0.17 1oiiC1 PRO 148 HA -0.08 0.09 0.55 -0.51 4.44 4.49 1oiiC1 PRO 148 HB2 -0.06 -0.14 0.06 -0.04 2.28 2.09 1oiiC1 PRO 148 HB3 -0.05 0.02 0.13 -0.04 2.02 2.08 1oiiC1 PRO 148 HG2 -0.04 -0.00 0.11 -0.04 2.03 2.06 1oiiC1 PRO 148 HG3 -0.04 0.09 0.12 -0.04 2.03 2.16 1oiiC1 PRO 148 HD2 -0.15 0.01 0.23 -0.04 3.68 3.73 1oiiC1 PRO 148 HD3 -0.13 0.32 0.27 -0.04 3.65 4.07 1oiiC1 GLU 149 H -0.06 0.13 0.18 -0.55 8.60 8.30 1oiiC1 GLU 149 HA -0.10 0.15 0.22 -0.75 4.29 3.81 1oiiC1 PRO 150 HA -0.01 0.09 0.56 -0.51 4.44 4.57 1oiiC1 PRO 150 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.20 1oiiC1 PRO 150 HB3 -0.01 0.04 0.05 -0.04 2.02 2.07 1oiiC1 PRO 150 HG2 -0.02 0.05 0.03 -0.04 2.03 2.06 1oiiC1 PRO 150 HG3 -0.01 0.06 0.03 -0.04 2.03 2.06 1oiiC1 PRO 150 HD2 -0.04 0.06 -0.14 -0.04 3.68 3.52 1oiiC1 PRO 150 HD3 -0.03 0.06 0.11 -0.04 3.65 3.74 1oiiC1 LEU 151 H -0.06 0.24 -0.26 -0.55 8.37 7.74 1oiiC1 LEU 151 HA -0.04 0.02 0.59 -0.75 4.35 4.17 1oiiC1 LEU 151 HB2 -0.06 -0.07 0.07 -0.04 1.64 1.54 1oiiC1 LEU 151 HB3 -0.13 0.18 0.06 -0.04 1.64 1.71 1oiiC1 LEU 151 HG -0.11 0.03 -0.08 -0.04 1.64 1.44 1oiiC1 LEU 151 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.87 1oiiC1 LEU 151 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.78 1oiiC1 ARG 152 H -0.15 0.54 -0.15 -0.55 8.46 8.15 1oiiC1 ARG 152 HA -0.23 0.04 0.44 -0.75 4.34 3.84 1oiiC1 ARG 152 HB2 -0.14 0.06 0.05 -0.04 1.90 1.82 1oiiC1 ARG 152 HB3 -0.28 -0.05 -0.05 -0.04 1.80 1.38 1oiiC1 ARG 152 HG2 -0.68 0.04 0.01 -0.04 1.67 1.00 1oiiC1 ARG 152 HG3 -0.29 0.12 -0.23 -0.04 1.67 1.22 1oiiC1 ARG 152 HD2 -0.82 -0.10 -0.07 -0.04 3.22 2.19 1oiiC1 ARG 152 HD3 -0.40 0.22 0.02 -0.04 3.22 3.03 1oiiC1 GLU 153 H -0.02 0.46 -0.27 -0.55 8.60 8.23 1oiiC1 GLU 153 HA 0.06 0.02 0.27 -0.75 4.29 3.88 1oiiC1 GLU 153 HB2 0.02 0.10 0.07 -0.04 2.09 2.24 1oiiC1 GLU 153 HB3 0.04 -0.05 0.01 -0.04 1.99 1.94 1oiiC1 GLU 153 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 1oiiC1 GLU 153 HG3 -0.00 0.33 0.10 -0.04 2.34 2.73 1oiiC1 LEU 154 H 0.01 0.40 -0.26 -0.55 8.37 7.97 1oiiC1 LEU 154 HA 0.06 0.02 0.47 -0.75 4.35 4.15 1oiiC1 LEU 154 HB2 0.03 -0.01 0.11 -0.04 1.64 1.72 1oiiC1 LEU 154 HB3 0.00 0.10 0.19 -0.04 1.64 1.89 1oiiC1 LEU 154 HG 0.01 0.01 -0.28 -0.04 1.64 1.34 1oiiC1 LEU 154 HD13 0.08 -0.01 0.01 -0.04 0.93 0.96 1oiiC1 LEU 154 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.79 1oiiC1 ALA 155 H 0.03 0.68 -0.07 -0.55 8.40 8.49 1oiiC1 ALA 155 HA 0.05 -0.06 0.31 -0.75 4.34 3.89 1oiiC1 ALA 155 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 1oiiC1 ASP 156 H 0.12 0.63 -0.28 -0.55 8.40 8.32 1oiiC1 ASP 156 HA 0.07 -0.06 0.36 -0.75 4.63 4.25 1oiiC1 ASP 156 HB2 0.09 0.19 0.09 -0.04 2.71 3.05 1oiiC1 ASP 156 HB3 0.08 -0.12 0.08 -0.04 2.70 2.70 1oiiC1 LYS 157 H 0.11 0.57 -0.56 -0.55 8.42 7.98 1oiiC1 LYS 157 HA 0.19 0.08 0.72 -0.75 4.32 4.56 1oiiC1 LYS 157 HB2 0.13 0.14 0.10 -0.04 1.87 2.20 1oiiC1 LYS 157 HB3 0.17 -0.10 0.08 -0.04 1.79 1.89 1oiiC1 LYS 157 HG2 0.11 -0.08 -0.00 -0.04 1.46 1.45 1oiiC1 LYS 157 HG3 0.11 -0.02 -0.16 -0.04 1.46 1.35 1oiiC1 LYS 157 HD2 0.09 0.18 0.06 -0.04 1.69 1.97 1oiiC1 LYS 157 HD3 0.09 -0.10 -0.01 -0.04 1.68 1.62 1oiiC1 LYS 157 HE2 0.07 -0.06 -0.03 -0.04 2.99 2.92 1oiiC1 LYS 157 HE3 0.06 0.09 -0.03 -0.04 2.99 3.06 1oiiC1 LEU 158 H 0.11 0.42 0.03 -0.55 8.37 8.39 1oiiC1 LEU 158 HA 0.30 0.07 0.57 -0.75 4.35 4.53 1oiiC1 LEU 158 HB2 0.07 0.01 0.12 -0.04 1.64 1.81 1oiiC1 LEU 158 HB3 0.12 -0.01 0.05 -0.04 1.64 1.76 1oiiC1 LEU 158 HG 0.08 0.24 -0.05 -0.04 1.64 1.87 1oiiC1 LEU 158 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.73 1oiiC1 LEU 158 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1oiiC1 TRP 159 H 0.44 0.22 0.30 -0.55 7.97 8.38 1oiiC1 TRP 159 HA 0.14 0.20 0.90 -0.75 4.62 5.10 1oiiC1 TRP 159 HB2 0.10 -0.05 0.09 -0.04 3.23 3.33 1oiiC1 TRP 159 HB3 0.11 0.02 -0.03 -0.04 3.23 3.28 1oiiC1 TRP 159 HD1 0.09 0.13 -0.44 -0.04 7.22 6.95 1oiiC1 TRP 159 HE1 0.06 -0.02 -0.09 -0.04 10.20 10.11 1oiiC1 TRP 159 HE3 0.08 -0.04 -0.39 -0.04 7.59 7.19 1oiiC1 TRP 159 HZ2 0.04 -0.11 -0.13 -0.04 7.44 7.20 1oiiC1 TRP 159 HZ3 0.02 0.13 -0.16 -0.04 7.13 7.08 1oiiC1 TRP 159 HH2 0.03 0.14 -0.47 -0.04 7.19 6.85 1oiiC1 ALA 160 H 0.28 0.85 0.36 -0.55 8.40 9.34 1oiiC1 ALA 160 HA 0.21 0.02 1.15 -0.75 4.34 4.98 1oiiC1 ALA 160 HB3 0.16 0.02 -0.04 -0.04 1.41 1.52 1oiiC1 VAL 161 H 0.13 0.65 0.39 -0.55 8.24 8.87 1oiiC1 VAL 161 HA 0.25 0.28 1.00 -0.75 4.13 4.90 1oiiC1 VAL 161 HB 0.09 -0.11 0.19 -0.04 2.12 2.25 1oiiC1 VAL 161 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.87 1oiiC1 VAL 161 HG23 0.12 -0.01 -0.08 -0.04 0.95 0.94 1oiiC1 HIS 162 H 0.40 0.85 0.43 -0.55 8.41 9.54 1oiiC1 HIS 162 HA 0.18 0.25 0.98 -0.75 4.63 5.28 1oiiC1 HIS 162 HB2 0.29 0.11 -0.04 -0.04 3.26 3.59 1oiiC1 HIS 162 HB3 0.28 -0.13 -0.36 -0.04 3.20 2.95 1oiiC1 HIS 162 HD2 0.27 0.03 -0.29 -0.04 6.97 6.93 1oiiC1 HIS 162 HE1 0.07 0.07 -0.29 -0.04 7.75 7.56 1oiiC1 SER 163 H 0.27 0.77 0.37 -0.55 8.46 9.32 1oiiC1 SER 163 HA 0.17 0.33 1.11 -0.75 4.49 5.34 1oiiC1 SER 163 HB2 0.09 0.01 -0.12 -0.04 3.95 3.89 1oiiC1 SER 163 HB3 0.07 0.02 -0.05 -0.04 3.93 3.93 1oiiC1 ASN 164 H -0.15 0.48 0.73 -0.55 8.53 9.04 1oiiC1 ASN 164 HA -0.17 0.19 0.92 -0.75 4.76 4.94 1oiiC1 ASN 164 HB2 -0.75 -0.04 0.04 -0.04 2.88 2.09 1oiiC1 ASN 164 HB3 -2.58 -0.07 -0.01 -0.04 2.79 0.09 1oiiC1 ASN 164 HD21 0.01 0.03 -0.06 -0.04 7.03 6.96 1oiiC1 ASN 164 HD22 -0.35 -0.07 -0.07 -0.04 7.74 7.20 1oiiC1 GLU 165 H -0.04 0.05 0.17 -0.55 8.60 8.23 1oiiC1 GLU 165 HA -0.04 0.09 0.36 -0.75 4.29 3.95 1oiiC1 TYR 192 HA 0.05 0.06 0.27 -0.75 4.56 4.19 1oiiC1 TYR 192 HB2 0.19 -0.15 0.01 -0.04 3.06 3.07 1oiiC1 TYR 192 HB3 0.21 0.24 -0.07 -0.04 2.98 3.33 1oiiC1 TYR 192 HD2 0.07 0.00 0.01 -0.04 7.15 7.19 1oiiC1 TYR 192 HE2 0.08 -0.01 -0.00 -0.04 6.85 6.87 1oiiC1 GLU 193 H 0.16 0.27 0.24 -0.55 8.60 8.72 1oiiC1 GLU 193 HA 0.18 0.43 0.89 -0.75 4.29 5.04 1oiiC1 GLU 193 HB2 0.08 -0.16 0.10 -0.04 2.09 2.07 1oiiC1 GLU 193 HB3 0.10 0.01 -0.00 -0.04 1.99 2.06 1oiiC1 GLU 193 HG2 0.08 0.10 0.04 -0.04 2.34 2.53 1oiiC1 GLU 193 HG3 0.05 -0.04 -0.25 -0.04 2.34 2.07 1oiiC1 THR 194 H 0.20 0.65 0.37 -0.55 8.28 8.95 1oiiC1 THR 194 HA 0.06 0.05 1.00 -0.75 4.39 4.74 1oiiC1 THR 194 HB 0.02 0.12 -0.17 -0.04 4.32 4.25 1oiiC1 THR 194 HG23 -0.31 -0.00 -0.52 -0.04 1.22 0.35 1oiiC1 GLU 195 H 0.05 0.71 0.33 -0.55 8.60 9.14 1oiiC1 GLU 195 HA 0.27 0.31 1.07 -0.75 4.29 5.18 1oiiC1 GLU 195 HB2 0.21 0.03 0.22 -0.04 2.09 2.51 1oiiC1 GLU 195 HB3 0.48 -0.00 0.01 -0.04 1.99 2.44 1oiiC1 GLU 195 HG2 0.19 -0.01 -0.11 -0.04 2.34 2.37 1oiiC1 GLU 195 HG3 0.12 -0.07 -0.12 -0.04 2.34 2.23 1oiiC1 HIS 196 H 0.34 0.56 0.35 -0.55 8.41 9.12 1oiiC1 HIS 196 HA -0.07 0.13 0.95 -0.75 4.63 4.89 1oiiC1 HIS 196 HB2 -0.08 -0.03 0.01 -0.04 3.26 3.12 1oiiC1 HIS 196 HB3 -0.14 0.19 -0.01 -0.04 3.20 3.20 1oiiC1 HIS 196 HD2 -0.79 -0.07 -0.10 -0.04 6.97 5.97 1oiiC1 HIS 196 HE1 0.10 0.20 0.14 -0.04 7.75 8.15 1oiiC1 PRO 197 HA -1.41 0.13 0.77 -0.51 4.44 3.43 1oiiC1 PRO 197 HB2 -0.49 0.14 0.10 -0.04 2.28 1.99 1oiiC1 PRO 197 HB3 -1.26 -0.05 0.11 -0.04 2.02 0.78 1oiiC1 PRO 197 HG2 -0.28 0.07 -0.15 -0.04 2.03 1.63 1oiiC1 PRO 197 HG3 -0.34 -0.01 -0.12 -0.04 2.03 1.52 1oiiC1 PRO 197 HD2 -0.18 0.10 0.19 -0.04 3.68 3.74 1oiiC1 PRO 197 HD3 -1.01 0.12 -0.00 -0.04 3.65 2.71 1oiiC1 VAL 198 H -0.25 0.63 0.21 -0.55 8.24 8.29 1oiiC1 VAL 198 HA 0.02 0.18 0.45 -0.75 4.13 4.02 1oiiC1 VAL 198 HB -0.00 0.19 0.09 -0.04 2.12 2.36 1oiiC1 VAL 198 HG13 0.04 -0.04 -0.13 -0.04 0.97 0.80 1oiiC1 VAL 198 HG23 0.08 -0.03 -0.23 -0.04 0.95 0.73 1oiiC1 VAL 199 H -0.14 0.15 -0.10 -0.55 8.24 7.60 1oiiC1 VAL 199 HA -0.10 0.31 0.92 -0.75 4.13 4.51 1oiiC1 VAL 199 HB -0.09 -0.05 0.06 -0.04 2.12 2.00 1oiiC1 VAL 199 HG13 -0.40 -0.01 -0.21 -0.04 0.97 0.31 1oiiC1 VAL 199 HG23 0.10 0.02 -0.35 -0.04 0.95 0.69 1oiiC1 ARG 200 H -0.11 0.74 0.25 -0.55 8.46 8.79 1oiiC1 ARG 200 HA -0.10 0.20 0.86 -0.75 4.34 4.55 1oiiC1 ARG 200 HB2 -0.06 0.03 -0.08 -0.04 1.90 1.74 1oiiC1 ARG 200 HB3 -0.03 0.07 0.04 -0.04 1.80 1.84 1oiiC1 ARG 200 HG2 -0.05 -0.04 -0.51 -0.04 1.67 1.03 1oiiC1 ARG 200 HG3 -0.07 -0.07 0.00 -0.04 1.67 1.49 1oiiC1 ARG 200 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1oiiC1 ARG 200 HD3 0.00 0.09 -0.02 -0.04 3.22 3.25 1oiiC1 VAL 201 H -0.06 0.81 0.26 -0.55 8.24 8.70 1oiiC1 VAL 201 HA -0.06 0.10 0.53 -0.75 4.13 3.95 1oiiC1 VAL 201 HB -0.03 0.05 0.06 -0.04 2.12 2.15 1oiiC1 VAL 201 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 1oiiC1 VAL 201 HG23 -0.05 -0.02 -0.23 -0.04 0.95 0.61 1oiiC1 HIS 202 H 0.07 0.67 0.02 -0.55 8.41 8.62 1oiiC1 HIS 202 HA -0.04 0.12 0.32 -0.75 4.63 4.27 1oiiC1 HIS 202 HB2 -0.03 0.31 0.14 -0.04 3.26 3.64 1oiiC1 HIS 202 HB3 -0.03 -0.34 0.16 -0.04 3.20 2.94 1oiiC1 HIS 202 HD2 0.01 0.10 -0.11 -0.04 6.97 6.92 1oiiC1 HIS 202 HE1 -0.02 0.06 0.03 -0.04 7.75 7.78 1oiiC1 PRO 203 HA -0.01 0.15 0.33 -0.51 4.44 4.39 1oiiC1 PRO 203 HB2 -0.06 0.01 0.01 -0.04 2.28 2.20 1oiiC1 PRO 203 HB3 -0.08 0.07 0.13 -0.04 2.02 2.11 1oiiC1 PRO 203 HG2 -0.26 -0.03 0.07 -0.04 2.03 1.77 1oiiC1 PRO 203 HG3 -0.21 0.05 0.08 -0.04 2.03 1.91 1oiiC1 PRO 203 HD2 -0.71 0.02 0.23 -0.04 3.68 3.18 1oiiC1 PRO 203 HD3 -0.21 0.27 0.23 -0.04 3.65 3.90 1oiiC1 ILE 204 H 0.46 -0.03 -0.26 -0.55 8.25 7.86 1oiiC1 ILE 204 HA 0.06 0.24 0.90 -0.75 4.18 4.63 1oiiC1 ILE 204 HB 0.22 -0.07 0.06 -0.04 1.89 2.06 1oiiC1 ILE 204 HG12 0.14 -0.04 -0.01 -0.04 1.49 1.54 1oiiC1 ILE 204 HG13 0.09 0.03 -0.02 -0.04 1.21 1.28 1oiiC1 ILE 204 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1oiiC1 ILE 204 HD13 0.01 0.02 -0.17 -0.04 0.88 0.69 1oiiC1 SER 205 H 0.20 -0.02 0.02 -0.55 8.46 8.11 1oiiC1 SER 205 HA -0.04 0.19 0.59 -0.75 4.49 4.48 1oiiC1 SER 205 HB2 -0.14 0.06 0.08 -0.04 3.95 3.91 1oiiC1 SER 205 HB3 -0.28 0.03 0.06 -0.04 3.93 3.70 1oiiC1 GLY 206 H 0.08 0.43 -0.19 -0.55 8.43 8.20 1oiiC1 GLY 206 HA2 0.02 0.12 0.23 -0.51 4.01 3.87 1oiiC1 GLY 206 HA3 0.00 0.08 0.54 -0.51 4.01 4.13 1oiiC1 GLU 207 H -0.04 -0.07 -0.39 -0.55 8.60 7.55 1oiiC1 GLU 207 HA -0.03 0.07 0.43 -0.75 4.29 4.01 1oiiC1 GLU 207 HB2 -0.09 -0.09 0.06 -0.04 2.09 1.93 1oiiC1 GLU 207 HB3 -0.03 0.10 -0.03 -0.04 1.99 1.98 1oiiC1 GLU 207 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 1oiiC1 GLU 207 HG3 -0.08 0.01 -0.03 -0.04 2.34 2.20 1oiiC1 ARG 208 H -0.08 0.10 0.22 -0.55 8.46 8.14 1oiiC1 ARG 208 HA -0.19 0.33 0.77 -0.75 4.34 4.51 1oiiC1 ARG 208 HB2 -0.51 -0.04 0.14 -0.04 1.90 1.44 1oiiC1 ARG 208 HB3 -1.05 -0.02 -0.05 -0.04 1.80 0.64 1oiiC1 ARG 208 HG2 -0.22 0.02 -0.10 -0.04 1.67 1.33 1oiiC1 ARG 208 HG3 -0.13 0.06 0.03 -0.04 1.67 1.59 1oiiC1 ARG 208 HD2 -0.06 -0.02 -0.00 -0.04 3.22 3.10 1oiiC1 ARG 208 HD3 -0.30 -0.02 -0.05 -0.04 3.22 2.80 1oiiC1 ALA 209 H -0.17 0.50 0.34 -0.55 8.40 8.52 1oiiC1 ALA 209 HA -0.01 0.16 0.86 -0.75 4.34 4.61 1oiiC1 ALA 209 HB3 0.04 -0.00 -0.12 -0.04 1.41 1.29 1oiiC1 LEU 210 H 0.05 0.45 0.20 -0.55 8.37 8.52 1oiiC1 LEU 210 HA 0.02 0.28 0.67 -0.75 4.35 4.57 1oiiC1 LEU 210 HB2 0.02 -0.06 0.09 -0.04 1.64 1.65 1oiiC1 LEU 210 HB3 0.01 -0.05 -0.11 -0.04 1.64 1.45 1oiiC1 LEU 210 HG 0.14 -0.02 -0.00 -0.04 1.64 1.72 1oiiC1 LEU 210 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1oiiC1 LEU 210 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 1oiiC1 GLN 211 H 0.02 0.71 0.24 -0.55 8.47 8.89 1oiiC1 GLN 211 HA 0.04 0.14 0.82 -0.75 4.36 4.60 1oiiC1 GLN 211 HB2 0.01 0.16 0.17 -0.04 2.15 2.45 1oiiC1 GLN 211 HB3 -0.03 -0.05 -0.00 -0.04 2.02 1.89 1oiiC1 GLN 211 HG2 0.02 0.03 -0.12 -0.04 2.40 2.29 1oiiC1 GLN 211 HG3 -0.02 -0.02 -0.22 -0.04 2.39 2.09 1oiiC1 GLN 211 HE21 -0.05 -0.15 -0.04 -0.04 6.97 6.70 1oiiC1 GLN 211 HE22 -0.11 0.53 -0.15 -0.04 7.69 7.92 1oiiC1 LEU 212 H 0.10 0.14 -0.14 -0.55 8.37 7.91 1oiiC1 LEU 212 HA 0.22 0.21 0.75 -0.75 4.35 4.77 1oiiC1 LEU 212 HB2 -0.02 0.00 -0.04 -0.04 1.64 1.54 1oiiC1 LEU 212 HB3 0.08 -0.07 0.11 -0.04 1.64 1.71 1oiiC1 LEU 212 HG 0.05 -0.03 -0.60 -0.04 1.64 1.01 1oiiC1 LEU 212 HD13 -0.15 0.00 -0.18 -0.04 0.93 0.55 1oiiC1 LEU 212 HD23 0.18 0.04 -0.06 -0.04 0.89 1.00 1oiiC1 GLY 213 H 0.19 0.09 0.06 -0.55 8.43 8.22 1oiiC1 GLY 213 HA2 0.23 0.08 0.27 -0.51 4.01 4.09 1oiiC1 GLY 213 HA3 0.20 0.02 0.60 -0.51 4.01 4.32 1oiiC1 HIS 214 H 0.22 0.54 0.41 -0.55 8.41 9.02 1oiiC1 HIS 214 HA 0.01 0.05 0.29 -0.75 4.63 4.22 1oiiC1 HIS 214 HB2 -0.06 0.05 0.06 -0.04 3.26 3.28 1oiiC1 HIS 214 HB3 -0.35 -0.08 0.07 -0.04 3.20 2.79 1oiiC1 HIS 214 HD2 -0.94 -0.04 -0.16 -0.04 6.97 5.78 1oiiC1 HIS 214 HE1 -0.09 -0.02 -0.02 -0.04 7.75 7.58 1oiiC1 PHE 215 H 0.05 0.03 -0.24 -0.55 8.34 7.63 1oiiC1 PHE 215 HA -0.06 0.22 0.52 -0.75 4.62 4.56 1oiiC1 PHE 215 HB2 0.30 0.04 -0.04 -0.04 3.15 3.40 1oiiC1 PHE 215 HB3 0.31 -0.09 0.03 -0.04 3.06 3.28 1oiiC1 PHE 215 HD2 0.18 0.22 0.07 -0.04 7.28 7.70 1oiiC1 PHE 215 HE2 0.20 0.02 0.02 -0.04 7.38 7.58 1oiiC1 PHE 215 HZ 0.18 0.00 -0.01 -0.04 7.32 7.46 1oiiC1 VAL 216 H -0.05 0.44 -0.39 -0.55 8.24 7.69 1oiiC1 VAL 216 HA -0.37 0.07 0.43 -0.75 4.13 3.51 1oiiC1 VAL 216 HB -0.25 0.08 0.01 -0.04 2.12 1.92 1oiiC1 VAL 216 HG13 -0.16 -0.03 -0.29 -0.04 0.97 0.45 1oiiC1 VAL 216 HG23 -0.27 -0.00 -0.15 -0.04 0.95 0.49 1oiiC1 LYS 217 H -0.07 0.80 0.51 -0.55 8.42 9.11 1oiiC1 LYS 217 HA -0.12 0.15 0.79 -0.75 4.32 4.39 1oiiC1 ARG 218 H -0.03 0.35 0.28 -0.55 8.46 8.51 1oiiC1 ARG 218 HA -0.06 0.09 0.44 -0.75 4.34 4.05 1oiiC1 ARG 218 HB2 0.04 0.00 0.03 -0.04 1.90 1.93 1oiiC1 ARG 218 HB3 -0.00 0.16 -0.11 -0.04 1.80 1.81 1oiiC1 ARG 218 HG2 0.03 -0.03 -0.19 -0.04 1.67 1.44 1oiiC1 ARG 218 HG3 0.07 -0.06 -0.38 -0.04 1.67 1.26 1oiiC1 ARG 218 HD2 0.06 0.03 -0.12 -0.04 3.22 3.15 1oiiC1 ARG 218 HD3 0.03 0.01 -0.10 -0.04 3.22 3.12 1oiiC1 ILE 219 H 0.07 0.12 0.14 -0.55 8.25 8.04 1oiiC1 ILE 219 HA 0.15 0.21 0.93 -0.75 4.18 4.72 1oiiC1 ILE 219 HB 0.07 -0.11 0.13 -0.04 1.89 1.95 1oiiC1 ILE 219 HG12 0.09 -0.09 0.02 -0.04 1.49 1.47 1oiiC1 ILE 219 HG13 0.03 -0.01 0.04 -0.04 1.21 1.23 1oiiC1 ILE 219 HG23 0.08 0.06 -0.04 -0.04 0.93 0.99 1oiiC1 ILE 219 HD13 0.15 0.02 -0.09 -0.04 0.88 0.91 1oiiC1 LYS 220 H 0.24 0.52 0.25 -0.55 8.42 8.88 1oiiC1 LYS 220 HA 0.14 -0.04 0.27 -0.75 4.32 3.94 1oiiC1 LYS 220 HB2 0.27 0.08 0.05 -0.04 1.87 2.23 1oiiC1 LYS 220 HB3 0.15 0.03 -0.09 -0.04 1.79 1.83 1oiiC1 LYS 220 HG2 0.09 -0.03 -0.03 -0.04 1.46 1.45 1oiiC1 LYS 220 HG3 0.16 -0.01 -0.11 -0.04 1.46 1.45 1oiiC1 LYS 220 HD2 0.12 0.02 -0.10 -0.04 1.69 1.69 1oiiC1 LYS 220 HD3 0.15 0.01 -0.09 -0.04 1.68 1.71 1oiiC1 LYS 220 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.85 1oiiC1 LYS 220 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.86 1oiiC1 GLY 221 H 0.07 0.10 0.20 -0.55 8.43 8.25 1oiiC1 GLY 221 HA2 -0.07 -0.02 0.32 -0.51 4.01 3.73 1oiiC1 GLY 221 HA3 -0.10 0.16 0.58 -0.51 4.01 4.14 1oiiC1 TYR 222 H 0.16 0.31 0.06 -0.55 8.29 8.28 1oiiC1 TYR 222 HA 0.04 0.12 0.88 -0.75 4.56 4.85 1oiiC1 TYR 222 HB2 0.06 0.09 -0.03 -0.04 3.06 3.15 1oiiC1 TYR 222 HB3 0.06 -0.15 -0.01 -0.04 2.98 2.85 1oiiC1 TYR 222 HD2 0.07 0.01 -0.29 -0.04 7.15 6.89 1oiiC1 TYR 222 HE2 0.08 0.03 -0.05 -0.04 6.85 6.86 1oiiC1 SER 223 H 0.10 0.12 0.15 -0.55 8.46 8.29 1oiiC1 SER 223 HA 0.06 0.17 0.65 -0.75 4.49 4.61 1oiiC1 SER 223 HB2 0.05 0.00 0.17 -0.04 3.95 4.13 1oiiC1 SER 223 HB3 0.05 0.13 0.17 -0.04 3.93 4.25 1oiiC1 LEU 224 H 0.04 0.19 0.18 -0.55 8.37 8.24 1oiiC1 LEU 224 HA 0.04 0.16 0.42 -0.75 4.35 4.21 1oiiC1 LEU 224 HB2 0.02 0.05 0.18 -0.04 1.64 1.84 1oiiC1 LEU 224 HB3 0.02 -0.06 0.12 -0.04 1.64 1.68 1oiiC1 LEU 224 HG -0.01 -0.00 -0.02 -0.04 1.64 1.57 1oiiC1 LEU 224 HD13 -0.01 0.03 0.05 -0.04 0.93 0.96 1oiiC1 LEU 224 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 1oiiC1 ALA 225 H 0.05 0.07 -0.10 -0.55 8.40 7.87 1oiiC1 ALA 225 HA -0.00 0.14 0.39 -0.75 4.34 4.11 1oiiC1 ALA 225 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 1oiiC1 ASP 226 H 0.12 0.04 -0.27 -0.55 8.40 7.74 1oiiC1 ASP 226 HA 0.19 0.07 0.28 -0.75 4.63 4.42 1oiiC1 ASP 226 HB2 0.24 0.01 0.10 -0.04 2.71 3.02 1oiiC1 ASP 226 HB3 0.21 0.07 -0.04 -0.04 2.70 2.90 1oiiC1 SER 227 H 0.12 0.61 -0.17 -0.55 8.46 8.47 1oiiC1 SER 227 HA 0.02 0.02 0.42 -0.75 4.49 4.19 1oiiC1 SER 227 HB2 0.13 0.14 0.09 -0.04 3.95 4.27 1oiiC1 SER 227 HB3 0.05 0.09 0.17 -0.04 3.93 4.21 1oiiC1 GLN 228 H 0.01 0.56 -0.21 -0.55 8.47 8.29 1oiiC1 GLN 228 HA 0.02 0.03 0.31 -0.75 4.36 3.97 1oiiC1 GLN 228 HB2 -0.12 0.11 0.19 -0.04 2.15 2.28 1oiiC1 GLN 228 HB3 -0.12 -0.04 -0.02 -0.04 2.02 1.79 1oiiC1 GLN 228 HG2 -0.06 -0.00 0.03 -0.04 2.40 2.33 1oiiC1 GLN 228 HG3 -0.04 0.07 0.09 -0.04 2.39 2.46 1oiiC1 GLN 228 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 1oiiC1 GLN 228 HE22 -0.05 0.05 -0.00 -0.04 7.69 7.65 1oiiC1 HIS 229 H 0.03 0.44 -0.11 -0.55 8.41 8.23 1oiiC1 HIS 229 HA 0.04 0.04 0.50 -0.75 4.63 4.45 1oiiC1 HIS 229 HB2 0.03 0.07 0.15 -0.04 3.26 3.47 1oiiC1 HIS 229 HB3 0.02 -0.03 -0.02 -0.04 3.20 3.13 1oiiC1 HIS 229 HD2 0.03 -0.04 -0.13 -0.04 6.97 6.79 1oiiC1 HIS 229 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 1oiiC1 LEU 230 H 0.09 0.63 -0.05 -0.55 8.37 8.49 1oiiC1 LEU 230 HA 0.02 0.03 0.45 -0.75 4.35 4.09 1oiiC1 LEU 230 HB2 -0.06 0.08 0.14 -0.04 1.64 1.76 1oiiC1 LEU 230 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.49 1oiiC1 LEU 230 HG -0.04 0.10 0.05 -0.04 1.64 1.71 1oiiC1 LEU 230 HD13 -0.49 -0.01 -0.09 -0.04 0.93 0.30 1oiiC1 LEU 230 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1oiiC1 PHE 231 H 0.17 0.72 -0.01 -0.55 8.34 8.67 1oiiC1 PHE 231 HA -0.01 -0.01 0.51 -0.75 4.62 4.35 1oiiC1 PHE 231 HB2 -0.02 0.01 0.05 -0.04 3.15 3.14 1oiiC1 PHE 231 HB3 -0.02 0.10 0.08 -0.04 3.06 3.18 1oiiC1 PHE 231 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.11 1oiiC1 PHE 231 HE2 -0.01 -0.00 -0.08 -0.04 7.38 7.25 1oiiC1 PHE 231 HZ 0.02 -0.04 -0.17 -0.04 7.32 7.08 1oiiC1 ALA 232 H 0.15 0.58 -0.20 -0.55 8.40 8.38 1oiiC1 ALA 232 HA -0.03 -0.02 0.30 -0.75 4.34 3.84 1oiiC1 ALA 232 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1oiiC1 VAL 233 H 0.02 0.47 -0.25 -0.55 8.24 7.93 1oiiC1 VAL 233 HA -0.00 0.02 0.46 -0.75 4.13 3.86 1oiiC1 VAL 233 HB 0.02 0.11 0.19 -0.04 2.12 2.40 1oiiC1 VAL 233 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 1oiiC1 VAL 233 HG23 0.03 0.02 0.04 -0.04 0.95 1.01 1oiiC1 LEU 234 H -0.07 0.51 -0.08 -0.55 8.37 8.18 1oiiC1 LEU 234 HA 0.00 0.06 0.26 -0.75 4.35 3.92 1oiiC1 LEU 234 HB2 -0.13 0.02 0.14 -0.04 1.64 1.63 1oiiC1 LEU 234 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.47 1oiiC1 LEU 234 HG -0.03 0.14 0.09 -0.04 1.64 1.80 1oiiC1 LEU 234 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.81 1oiiC1 LEU 234 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1oiiC1 GLN 235 H -0.43 0.69 0.06 -0.55 8.47 8.24 1oiiC1 GLN 235 HA -0.31 -0.02 0.47 -0.75 4.36 3.74 1oiiC1 GLN 235 HB2 -1.23 -0.06 0.07 -0.04 2.15 0.89 1oiiC1 GLN 235 HB3 -0.74 0.17 -0.01 -0.04 2.02 1.40 1oiiC1 GLN 235 HG2 -0.26 0.03 -0.10 -0.04 2.40 2.03 1oiiC1 GLN 235 HG3 -0.27 -0.00 -0.20 -0.04 2.39 1.88 1oiiC1 GLN 235 HE21 -0.02 -0.03 -0.10 -0.04 6.97 6.77 1oiiC1 GLN 235 HE22 -0.11 0.03 -0.07 -0.04 7.69 7.50 1oiiC1 GLY 236 H -0.18 0.43 -0.57 -0.55 8.43 7.57 1oiiC1 GLY 236 HA2 -0.19 -0.03 0.39 -0.51 4.01 3.66 1oiiC1 GLY 236 HA3 -0.17 0.13 0.27 -0.51 4.01 3.72 1oiiC1 HIS 237 H -0.03 0.42 -0.25 -0.55 8.41 8.00 1oiiC1 HIS 237 HA -0.10 0.02 0.62 -0.75 4.63 4.41 1oiiC1 HIS 237 HB2 -0.10 0.15 0.11 -0.04 3.26 3.38 1oiiC1 HIS 237 HB3 -0.08 0.02 -0.02 -0.04 3.20 3.07 1oiiC1 HIS 237 HD2 -0.08 0.27 0.00 -0.04 6.97 7.12 1oiiC1 HIS 237 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.61 1oiiC1 VAL 238 H -0.12 0.30 -0.26 -0.55 8.24 7.61 1oiiC1 VAL 238 HA -0.12 0.03 0.38 -0.75 4.13 3.67 1oiiC1 VAL 238 HB -0.29 0.16 0.11 -0.04 2.12 2.06 1oiiC1 VAL 238 HG13 -0.29 -0.03 -0.27 -0.04 0.97 0.34 1oiiC1 VAL 238 HG23 -0.09 0.03 -0.05 -0.04 0.95 0.80 1oiiC1 THR 239 H -0.35 0.36 -0.29 -0.55 8.28 7.44 1oiiC1 THR 239 HA -0.76 0.11 0.22 -0.75 4.39 3.20 1oiiC1 THR 239 HB -0.63 -0.07 -0.01 -0.04 4.32 3.58 1oiiC1 THR 239 HG23 -1.43 0.01 -0.12 -0.04 1.22 -0.37 1oiiC1 ARG 240 H -0.19 0.24 -0.52 -0.55 8.46 7.43 1oiiC1 ARG 240 HA -0.11 -0.03 0.48 -0.75 4.34 3.93 1oiiC1 ARG 240 HB2 -0.15 0.20 0.16 -0.04 1.90 2.07 1oiiC1 ARG 240 HB3 -0.07 0.01 -0.01 -0.04 1.80 1.69 1oiiC1 ARG 240 HG2 -0.05 -0.20 -0.05 -0.04 1.67 1.32 1oiiC1 ARG 240 HG3 -0.10 -0.01 0.06 -0.04 1.67 1.59 1oiiC1 ARG 240 HD2 -0.06 -0.05 -0.01 -0.04 3.22 3.07 1oiiC1 ARG 240 HD3 -0.15 0.06 0.00 -0.04 3.22 3.09 1oiiC1 LEU 241 H -0.04 0.10 0.16 -0.55 8.37 8.04 1oiiC1 LEU 241 HA 0.01 0.13 0.10 -0.75 4.35 3.83 1oiiC1 LEU 241 HB2 -0.01 -0.05 0.14 -0.04 1.64 1.68 1oiiC1 LEU 241 HB3 0.01 0.02 -0.02 -0.04 1.64 1.62 1oiiC1 LEU 241 HG -0.00 0.03 0.08 -0.04 1.64 1.71 1oiiC1 LEU 241 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.90 1oiiC1 LEU 241 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1oiiC1 GLU 242 H -0.01 0.04 -0.20 -0.55 8.60 7.87 1oiiC1 GLU 242 HA 0.02 0.03 0.42 -0.75 4.29 4.00 1oiiC1 GLU 242 HB2 -0.00 0.02 -0.04 -0.04 2.09 2.02 1oiiC1 GLU 242 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 1oiiC1 GLU 242 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1oiiC1 GLU 242 HG3 0.01 0.00 0.06 -0.04 2.34 2.36 1oiiC1 ASN 243 H -0.01 0.65 -0.44 -0.55 8.53 8.18 1oiiC1 ASN 243 HA 0.03 0.12 0.90 -0.75 4.76 5.06 1oiiC1 ASN 243 HB2 -0.05 0.27 0.04 -0.04 2.88 3.09 1oiiC1 ASN 243 HB3 -0.01 -0.13 0.24 -0.04 2.79 2.86 1oiiC1 ASN 243 HD21 0.03 -0.09 -0.08 -0.04 7.03 6.85 1oiiC1 ASN 243 HD22 -0.02 0.57 0.09 -0.04 7.74 8.34 1oiiC1 THR 244 H 0.06 0.48 -0.20 -0.55 8.28 8.07 1oiiC1 THR 244 HA 0.17 0.28 1.22 -0.75 4.39 5.31 1oiiC1 THR 244 HB 0.28 -0.05 -0.03 -0.04 4.32 4.48 1oiiC1 THR 244 HG23 0.01 0.02 -0.29 -0.04 1.22 0.92 1oiiC1 VAL 245 H 0.31 0.54 0.34 -0.55 8.24 8.89 1oiiC1 VAL 245 HA 0.16 0.14 0.74 -0.75 4.13 4.42 1oiiC1 VAL 245 HB 0.19 0.16 -0.04 -0.04 2.12 2.39 1oiiC1 VAL 245 HG13 0.40 -0.01 -0.07 -0.04 0.97 1.25 1oiiC1 VAL 245 HG23 0.22 -0.01 -0.09 -0.04 0.95 1.02 1oiiC1 ARG 246 H 0.13 0.22 0.13 -0.55 8.46 8.39 1oiiC1 ARG 246 HA 0.21 0.24 1.03 -0.75 4.34 5.06 1oiiC1 ARG 246 HB2 0.08 0.01 -0.08 -0.04 1.90 1.86 1oiiC1 ARG 246 HB3 0.04 -0.00 0.09 -0.04 1.80 1.88 1oiiC1 ARG 246 HG2 -0.01 -0.03 -0.34 -0.04 1.67 1.25 1oiiC1 ARG 246 HG3 0.04 0.03 -0.20 -0.04 1.67 1.49 1oiiC1 ARG 246 HD2 0.00 0.02 -0.12 -0.04 3.22 3.08 1oiiC1 ARG 246 HD3 -0.00 0.01 -0.09 -0.04 3.22 3.10 1oiiC1 TRP 247 H 0.29 0.85 0.34 -0.55 7.97 8.90 1oiiC1 TRP 247 HA -0.33 0.16 0.80 -0.75 4.62 4.49 1oiiC1 TRP 247 HB2 -0.32 0.01 -0.10 -0.04 3.23 2.77 1oiiC1 TRP 247 HB3 -0.21 -0.05 0.08 -0.04 3.23 3.01 1oiiC1 TRP 247 HD1 -2.00 -0.07 -0.38 -0.04 7.22 4.73 1oiiC1 TRP 247 HE1 -0.38 -0.10 -0.14 -0.04 10.20 9.54 1oiiC1 TRP 247 HE3 -1.17 0.02 -0.11 -0.04 7.59 6.28 1oiiC1 TRP 247 HZ2 -0.16 -0.06 -0.09 -0.04 7.44 7.09 1oiiC1 TRP 247 HZ3 -0.49 0.03 -0.07 -0.04 7.13 6.56 1oiiC1 TRP 247 HH2 -0.21 -0.01 -0.06 -0.04 7.19 6.86 1oiiC1 ARG 248 H -0.80 0.20 0.09 -0.55 8.46 7.39 1oiiC1 ARG 248 HA -0.16 0.07 0.81 -0.75 4.34 4.31 1oiiC1 ARG 248 HB2 -0.23 -0.03 0.02 -0.04 1.90 1.61 1oiiC1 ARG 248 HB3 -0.44 -0.01 0.11 -0.04 1.80 1.42 1oiiC1 ARG 248 HG2 -0.14 0.11 -0.31 -0.04 1.67 1.29 1oiiC1 ARG 248 HG3 -0.06 0.02 -0.07 -0.04 1.67 1.51 1oiiC1 ARG 248 HD2 -0.11 -0.07 -0.03 -0.04 3.22 2.97 1oiiC1 ARG 248 HD3 -0.15 -0.03 -0.04 -0.04 3.22 2.96 1oiiC1 TRP 249 H 0.27 0.19 -0.02 -0.55 7.97 7.86 1oiiC1 TRP 249 HA 0.23 0.02 0.32 -0.75 4.62 4.43 1oiiC1 TRP 249 HB2 0.06 0.08 -0.01 -0.04 3.23 3.32 1oiiC1 TRP 249 HB3 0.16 -0.03 -0.18 -0.04 3.23 3.14 1oiiC1 TRP 249 HD1 0.11 0.17 0.03 -0.04 7.22 7.49 1oiiC1 TRP 249 HE1 0.19 -0.03 -0.10 -0.04 10.20 10.22 1oiiC1 TRP 249 HE3 0.33 0.01 -0.07 -0.04 7.59 7.82 1oiiC1 TRP 249 HZ2 0.51 -0.01 -0.14 -0.04 7.44 7.75 1oiiC1 TRP 249 HZ3 0.22 0.08 -0.32 -0.04 7.13 7.07 1oiiC1 TRP 249 HH2 0.39 -0.01 -0.11 -0.04 7.19 7.42 1oiiC1 GLU 250 H 0.38 0.15 0.18 -0.55 8.60 8.76 1oiiC1 GLU 250 HA 0.13 0.20 0.66 -0.75 4.29 4.53 1oiiC1 GLU 250 HB2 0.13 -0.07 0.07 -0.04 2.09 2.17 1oiiC1 GLU 250 HB3 0.09 0.05 0.03 -0.04 1.99 2.12 1oiiC1 GLU 250 HG2 0.02 0.05 0.03 -0.04 2.34 2.41 1oiiC1 GLU 250 HG3 -0.02 0.06 -0.28 -0.04 2.34 2.06 1oiiC1 ALA 251 H 0.10 0.14 0.06 -0.55 8.40 8.15 1oiiC1 ALA 251 HA 0.10 0.08 0.17 -0.75 4.34 3.95 1oiiC1 ALA 251 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1oiiC1 GLY 252 H 0.11 0.80 0.35 -0.55 8.43 9.15 1oiiC1 GLY 252 HA2 0.06 0.12 0.23 -0.51 4.01 3.91 1oiiC1 GLY 252 HA3 0.09 -0.02 0.44 -0.51 4.01 4.01 1oiiC1 ASP 253 H 0.32 0.47 -0.02 -0.55 8.40 8.63 1oiiC1 ASP 253 HA 0.30 0.14 0.79 -0.75 4.63 5.11 1oiiC1 ASP 253 HB2 0.83 0.02 0.18 -0.04 2.71 3.70 1oiiC1 ASP 253 HB3 0.54 0.01 -0.05 -0.04 2.70 3.16 1oiiC1 VAL 254 H 0.25 0.70 0.45 -0.55 8.24 9.08 1oiiC1 VAL 254 HA 0.36 0.32 1.05 -0.75 4.13 5.10 1oiiC1 VAL 254 HB 0.13 -0.05 0.17 -0.04 2.12 2.33 1oiiC1 VAL 254 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.76 1oiiC1 VAL 254 HG23 0.03 0.00 -0.16 -0.04 0.95 0.77 1oiiC1 ALA 255 H 0.48 0.64 0.34 -0.55 8.40 9.30 1oiiC1 ALA 255 HA -0.27 0.36 1.12 -0.75 4.34 4.80 1oiiC1 ALA 255 HB3 0.07 -0.02 -0.02 -0.04 1.41 1.40 1oiiC1 ILE 256 H -0.29 0.66 0.35 -0.55 8.25 8.42 1oiiC1 ILE 256 HA -0.10 0.35 1.05 -0.75 4.18 4.72 1oiiC1 ILE 256 HB 0.01 -0.05 0.06 -0.04 1.89 1.88 1oiiC1 ILE 256 HG12 0.09 0.02 -0.15 -0.04 1.49 1.41 1oiiC1 ILE 256 HG13 0.18 -0.04 -0.35 -0.04 1.21 0.96 1oiiC1 ILE 256 HG23 -0.06 0.03 -0.12 -0.04 0.93 0.73 1oiiC1 ILE 256 HD13 0.25 -0.00 -0.15 -0.04 0.88 0.94 1oiiC1 TRP 257 H -0.37 0.34 0.28 -0.55 7.97 7.68 1oiiC1 TRP 257 HA -0.23 0.29 1.21 -0.75 4.62 5.14 1oiiC1 TRP 257 HB2 -0.02 0.17 0.02 -0.04 3.23 3.36 1oiiC1 TRP 257 HB3 -0.48 -0.07 -0.10 -0.04 3.23 2.54 1oiiC1 TRP 257 HD1 0.23 0.08 -0.51 -0.04 7.22 6.98 1oiiC1 TRP 257 HE1 0.20 -0.02 -0.14 -0.04 10.20 10.20 1oiiC1 TRP 257 HE3 0.12 -0.06 -0.29 -0.04 7.59 7.32 1oiiC1 TRP 257 HZ2 -0.06 -0.00 -0.13 -0.04 7.44 7.20 1oiiC1 TRP 257 HZ3 0.44 -0.01 -0.18 -0.04 7.13 7.34 1oiiC1 TRP 257 HH2 0.11 -0.01 -0.18 -0.04 7.19 7.07 1oiiC1 ASP 258 H 0.18 0.81 0.29 -0.55 8.40 9.12 1oiiC1 ASP 258 HA 0.08 0.22 0.81 -0.75 4.63 4.99 1oiiC1 ASP 258 HB2 0.08 0.04 0.03 -0.04 2.71 2.83 1oiiC1 ASP 258 HB3 0.14 0.03 0.27 -0.04 2.70 3.10 1oiiC1 ASN 259 H 0.13 0.47 0.03 -0.55 8.53 8.61 1oiiC1 ASN 259 HA 0.54 0.02 0.34 -0.75 4.76 4.91 1oiiC1 ASN 259 HB2 0.24 -0.12 -0.20 -0.04 2.88 2.76 1oiiC1 ASN 259 HB3 0.22 0.25 -0.28 -0.04 2.79 2.94 1oiiC1 ASN 259 HD21 0.21 0.05 -0.01 -0.04 7.03 7.23 1oiiC1 ASN 259 HD22 0.43 0.61 -0.08 -0.04 7.74 8.65 1oiiC1 ARG 260 H 0.16 0.10 -0.31 -0.55 8.46 7.86 1oiiC1 ARG 260 HA 0.23 0.16 0.54 -0.75 4.34 4.52 1oiiC1 ARG 260 HB2 0.05 -0.03 -0.05 -0.04 1.90 1.82 1oiiC1 ARG 260 HB3 -0.08 0.01 0.06 -0.04 1.80 1.74 1oiiC1 ARG 260 HG2 -0.11 0.09 0.02 -0.04 1.67 1.63 1oiiC1 ARG 260 HG3 -0.04 0.04 0.12 -0.04 1.67 1.75 1oiiC1 ARG 260 HD2 -0.77 -0.07 0.04 -0.04 3.22 2.38 1oiiC1 ARG 260 HD3 -0.34 0.04 0.04 -0.04 3.22 2.92 1oiiC1 ALA 261 H 0.22 0.43 -0.26 -0.55 8.40 8.24 1oiiC1 ALA 261 HA 0.13 0.20 0.79 -0.75 4.34 4.71 1oiiC1 ALA 261 HB3 0.15 -0.02 0.05 -0.04 1.41 1.55 1oiiC1 THR 262 H 0.22 0.32 0.04 -0.55 8.28 8.31 1oiiC1 THR 262 HA 0.18 0.23 1.03 -0.75 4.39 5.07 1oiiC1 THR 262 HB 0.37 0.07 0.21 -0.04 4.32 4.93 1oiiC1 THR 262 HG23 0.23 -0.00 -0.15 -0.04 1.22 1.25 1oiiC1 GLN 263 H 0.20 0.34 0.37 -0.55 8.47 8.83 1oiiC1 GLN 263 HA 0.07 0.25 0.40 -0.75 4.36 4.32 1oiiC1 GLN 263 HB2 0.13 -0.03 -0.03 -0.04 2.15 2.18 1oiiC1 GLN 263 HB3 0.29 -0.08 0.03 -0.04 2.02 2.22 1oiiC1 GLN 263 HG2 0.09 0.03 -0.26 -0.04 2.40 2.21 1oiiC1 GLN 263 HG3 0.06 0.05 -0.33 -0.04 2.39 2.14 1oiiC1 GLN 263 HE21 -0.04 -0.10 -0.13 -0.04 6.97 6.66 1oiiC1 GLN 263 HE22 0.02 0.10 -0.23 -0.04 7.69 7.53 1oiiC1 HIS 264 H -0.60 0.54 0.42 -0.55 8.41 8.23 1oiiC1 HIS 264 HA -0.26 0.27 0.84 -0.75 4.63 4.72 1oiiC1 HIS 264 HB2 -1.32 -0.04 0.10 -0.04 3.26 1.97 1oiiC1 HIS 264 HB3 -1.44 0.02 0.03 -0.04 3.20 1.77 1oiiC1 HIS 264 HD2 -0.43 -0.01 -0.19 -0.04 6.97 6.29 1oiiC1 HIS 264 HE1 0.31 -0.10 -0.08 -0.04 7.75 7.84 1oiiC1 TYR 265 H -0.60 0.47 0.26 -0.55 8.29 7.87 1oiiC1 TYR 265 HA -0.52 0.29 0.72 -0.75 4.56 4.29 1oiiC1 TYR 265 HB2 -2.27 -0.01 -0.39 -0.04 3.06 0.35 1oiiC1 TYR 265 HB3 -1.46 -0.04 -0.03 -0.04 2.98 1.41 1oiiC1 TYR 265 HD2 -0.95 -0.08 -0.54 -0.04 7.15 5.54 1oiiC1 TYR 265 HE2 -0.16 -0.06 -0.17 -0.04 6.85 6.41 1oiiC1 ALA 266 H -0.33 0.73 0.16 -0.55 8.40 8.41 1oiiC1 ALA 266 HA -0.05 0.15 0.79 -0.75 4.34 4.48 1oiiC1 ALA 266 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.22 1oiiC1 VAL 267 H 0.09 0.65 0.15 -0.55 8.24 8.58 1oiiC1 VAL 267 HA 0.25 0.05 0.37 -0.75 4.13 4.04 1oiiC1 VAL 267 HB 0.12 -0.10 0.09 -0.04 2.12 2.19 1oiiC1 VAL 267 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 1oiiC1 VAL 267 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 1oiiC1 ASP 268 H 0.06 0.20 0.07 -0.55 8.40 8.18 1oiiC1 ASP 268 HA -0.03 0.18 0.75 -0.75 4.63 4.78 1oiiC1 ASP 268 HB2 -0.09 0.07 -0.02 -0.04 2.71 2.63 1oiiC1 ASP 268 HB3 -0.08 0.02 0.23 -0.04 2.70 2.82 1oiiC1 ASP 269 H 0.15 0.24 -0.09 -0.55 8.40 8.14 1oiiC1 ASP 269 HA -0.04 0.24 0.87 -0.75 4.63 4.94 1oiiC1 ASP 269 HB2 0.03 0.05 0.15 -0.04 2.71 2.89 1oiiC1 ASP 269 HB3 0.04 0.02 -0.10 -0.04 2.70 2.61 1oiiC1 TYR 270 H -0.42 0.15 -0.02 -0.55 8.29 7.44 1oiiC1 TYR 270 HA 0.00 0.28 0.92 -0.75 4.56 5.01 1oiiC1 TYR 270 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 1oiiC1 TYR 270 HB3 0.02 -0.08 -0.07 -0.04 2.98 2.80 1oiiC1 TYR 270 HD2 0.00 -0.06 -0.05 -0.04 7.15 7.00 1oiiC1 TYR 270 HE2 -0.02 0.09 -0.02 -0.04 6.85 6.86 1oiiC1 GLY 271 H -0.26 0.02 -0.11 -0.55 8.43 7.53 1oiiC1 GLY 271 HA2 -0.11 0.04 0.28 -0.51 4.01 3.71 1oiiC1 GLY 271 HA3 -0.04 -0.01 0.22 -0.51 4.01 3.68 1oiiC1 THR 272 H 0.00 0.07 0.17 -0.55 8.28 7.97 1oiiC1 THR 272 HA 0.01 0.21 0.73 -0.75 4.39 4.59 1oiiC1 THR 272 HB 0.01 0.01 0.14 -0.04 4.32 4.44 1oiiC1 THR 272 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1oiiC1 GLN 273 H 0.10 0.31 -0.01 -0.55 8.47 8.33 1oiiC1 GLN 273 HA 0.06 0.00 0.55 -0.75 4.36 4.22 1oiiC1 GLN 273 HB2 0.18 0.07 0.10 -0.04 2.15 2.47 1oiiC1 GLN 273 HB3 0.06 -0.04 0.09 -0.04 2.02 2.09 1oiiC1 GLN 273 HG2 0.05 -0.06 0.10 -0.04 2.40 2.45 1oiiC1 GLN 273 HG3 0.07 -0.00 0.15 -0.04 2.39 2.57 1oiiC1 GLN 273 HE21 0.09 0.24 0.16 -0.04 6.97 7.42 1oiiC1 GLN 273 HE22 0.10 0.07 0.11 -0.04 7.69 7.94 1oiiC1 PRO 274 HA 0.05 0.07 0.44 -0.51 4.44 4.49 1oiiC1 PRO 274 HB2 -0.00 -0.05 -0.07 -0.04 2.28 2.12 1oiiC1 PRO 274 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1oiiC1 PRO 274 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 1oiiC1 PRO 274 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1oiiC1 PRO 274 HD2 0.02 0.01 0.19 -0.04 3.68 3.87 1oiiC1 PRO 274 HD3 0.03 0.16 0.30 -0.04 3.65 4.10 1oiiC1 ARG 275 H -0.00 0.25 0.13 -0.55 8.46 8.28 1oiiC1 ARG 275 HA -0.14 0.29 0.79 -0.75 4.34 4.52 1oiiC1 ARG 275 HB2 -0.48 0.08 -0.19 -0.04 1.90 1.27 1oiiC1 ARG 275 HB3 -0.16 -0.05 0.08 -0.04 1.80 1.63 1oiiC1 ARG 275 HG2 -0.27 -0.08 -0.19 -0.04 1.67 1.09 1oiiC1 ARG 275 HG3 -0.35 0.07 0.08 -0.04 1.67 1.43 1oiiC1 ARG 275 HD2 -1.14 -0.03 -0.01 -0.04 3.22 2.00 1oiiC1 ARG 275 HD3 -0.29 -0.05 -0.05 -0.04 3.22 2.78 1oiiC1 ILE 276 H -0.11 0.61 0.30 -0.55 8.25 8.50 1oiiC1 ILE 276 HA -0.07 0.20 0.99 -0.75 4.18 4.55 1oiiC1 ILE 276 HB -0.04 -0.14 0.11 -0.04 1.89 1.77 1oiiC1 ILE 276 HG12 -0.02 0.12 -0.04 -0.04 1.49 1.51 1oiiC1 ILE 276 HG13 -0.03 -0.11 -0.54 -0.04 1.21 0.49 1oiiC1 ILE 276 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.78 1oiiC1 ILE 276 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 1oiiC1 VAL 277 H -0.08 0.32 0.24 -0.55 8.24 8.17 1oiiC1 VAL 277 HA -0.15 0.15 1.15 -0.75 4.13 4.53 1oiiC1 VAL 277 HB -0.19 0.02 -0.07 -0.04 2.12 1.84 1oiiC1 VAL 277 HG13 -0.50 -0.01 -0.22 -0.04 0.97 0.19 1oiiC1 VAL 277 HG23 -0.09 -0.00 -0.08 -0.04 0.95 0.74 1oiiC1 ARG 278 H -0.04 0.64 0.36 -0.55 8.46 8.87 1oiiC1 ARG 278 HA -0.00 0.20 1.02 -0.75 4.34 4.81 1oiiC1 ARG 278 HB2 -0.01 -0.00 0.05 -0.04 1.90 1.89 1oiiC1 ARG 278 HB3 0.00 0.01 -0.03 -0.04 1.80 1.74 1oiiC1 ARG 278 HG2 -0.00 0.03 0.08 -0.04 1.67 1.74 1oiiC1 ARG 278 HG3 -0.02 0.08 -0.27 -0.04 1.67 1.42 1oiiC1 ARG 278 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1oiiC1 ARG 278 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1oiiC1 ARG 279 H 0.02 0.22 0.20 -0.55 8.46 8.35 1oiiC1 ARG 279 HA 0.03 0.42 1.11 -0.75 4.34 5.15 1oiiC1 ARG 279 HB2 0.08 -0.04 -0.18 -0.04 1.90 1.72 1oiiC1 ARG 279 HB3 0.05 -0.01 0.04 -0.04 1.80 1.84 1oiiC1 ARG 279 HG2 0.00 -0.03 -0.38 -0.04 1.67 1.22 1oiiC1 ARG 279 HG3 0.04 0.03 -0.17 -0.04 1.67 1.53 1oiiC1 ARG 279 HD2 0.16 -0.01 -0.17 -0.04 3.22 3.15 1oiiC1 ARG 279 HD3 0.20 -0.01 -0.19 -0.04 3.22 3.19 1oiiC1 VAL 280 H -0.02 0.66 0.38 -0.55 8.24 8.71 1oiiC1 VAL 280 HA -0.02 0.19 0.86 -0.75 4.13 4.40 1oiiC1 VAL 280 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 1oiiC1 VAL 280 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 1oiiC1 VAL 280 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.72 1oiiC1 THR 281 H -0.03 0.21 0.16 -0.55 8.28 8.07 1oiiC1 THR 281 HA -0.12 0.19 0.91 -0.75 4.39 4.62 1oiiC1 THR 281 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 1oiiC1 THR 281 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 1oiiC1 LEU 282 H -0.11 0.62 0.26 -0.55 8.37 8.60 1oiiC1 LEU 282 HA -0.07 0.22 0.64 -0.75 4.35 4.38 1oiiC1 LEU 282 HB2 -0.11 -0.06 -0.05 -0.04 1.64 1.39 1oiiC1 LEU 282 HB3 -0.09 0.02 -0.16 -0.04 1.64 1.37 1oiiC1 LEU 282 HG -0.13 -0.07 -0.41 -0.04 1.64 0.99 1oiiC1 LEU 282 HD13 -0.14 0.01 -0.33 -0.04 0.93 0.43 1oiiC1 LEU 282 HD23 -0.11 0.00 -0.58 -0.04 0.89 0.16 1oiiC1 ALA 283 H -0.06 0.52 0.20 -0.55 8.40 8.52 1oiiC1 ALA 283 HA -0.05 0.00 0.29 -0.75 4.34 3.83 1oiiC1 ALA 283 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1oiiC1 GLY 284 H -0.08 0.22 -0.04 -0.55 8.43 7.98 1oiiC1 GLY 284 HA2 -0.11 0.11 0.88 -0.51 4.01 4.37 1oiiC1 GLY 284 HA3 -0.16 0.30 0.25 -0.51 4.01 3.88 1oiiC1 GLU 285 H -0.20 0.12 0.10 -0.55 8.60 8.07 1oiiC1 GLU 285 HA -0.10 0.10 0.66 -0.75 4.29 4.19 1oiiC1 GLU 285 HB2 -0.14 0.08 -0.07 -0.04 2.09 1.92 1oiiC1 GLU 285 HB3 -0.09 -0.01 0.11 -0.04 1.99 1.96 1oiiC1 GLU 285 HG2 -0.09 0.02 -0.00 -0.04 2.34 2.23 1oiiC1 GLU 285 HG3 -0.09 0.00 -0.13 -0.04 2.34 2.08 1oiiC1 VAL 286 H -0.07 0.06 0.13 -0.55 8.24 7.81 1oiiC1 VAL 286 HA -0.07 0.26 0.58 -0.75 4.13 4.14 1oiiC1 VAL 286 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 1oiiC1 VAL 286 HG13 0.03 0.04 0.03 -0.04 0.97 1.03 1oiiC1 VAL 286 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.85 1oiiC1 PRO 287 HA -0.10 0.05 0.54 -0.51 4.44 4.42 1oiiC1 PRO 287 HB2 0.04 -0.07 0.07 -0.04 2.28 2.28 1oiiC1 PRO 287 HB3 -0.05 0.04 0.07 -0.04 2.02 2.05 1oiiC1 PRO 287 HG2 0.12 0.04 0.14 -0.04 2.03 2.29 1oiiC1 PRO 287 HG3 -0.30 0.06 0.12 -0.04 2.03 1.87 1oiiC1 PRO 287 HD2 0.10 -0.04 0.35 -0.04 3.68 4.05 1oiiC1 PRO 287 HD3 -0.11 0.39 0.52 -0.04 3.65 4.40 1oiiC1 VAL 288 H -0.05 0.22 0.24 -0.55 8.24 8.09 1oiiC1 VAL 288 HA 0.02 0.30 0.98 -0.75 4.13 4.67 1oiiC1 VAL 288 HB -0.02 0.01 0.16 -0.04 2.12 2.23 1oiiC1 VAL 288 HG13 0.02 0.08 -0.08 -0.04 0.97 0.94 1oiiC1 VAL 288 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 1oiiC1 GLY 289 H 0.03 0.76 0.22 -0.55 8.43 8.89 1oiiC1 GLY 289 HA2 -0.10 0.36 0.66 -0.51 4.01 4.43 1oiiC1 GLY 289 HA3 -0.03 -0.03 0.42 -0.51 4.01 3.86 1oiiC1 VAL 290 H -0.01 0.27 0.21 -0.55 8.24 8.16 1oiiC1 VAL 290 HA -0.01 0.13 0.32 -0.75 4.13 3.81 1oiiC1 VAL 290 HB 0.03 0.09 0.19 -0.04 2.12 2.39 1oiiC1 VAL 290 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.91 1oiiC1 VAL 290 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.85 1oiiC1 ASP 291 H 0.09 0.05 -0.16 -0.55 8.40 7.83 1oiiC1 ASP 291 HA 0.06 0.21 0.74 -0.75 4.63 4.87 1oiiC1 ASP 291 HB2 0.08 0.01 0.15 -0.04 2.71 2.91 1oiiC1 ASP 291 HB3 0.09 0.04 0.05 -0.04 2.70 2.84 1oiiC1 GLY 292 H 0.06 0.43 -0.52 -0.55 8.43 7.86 1oiiC1 GLY 292 HA2 0.04 0.11 0.23 -0.51 4.01 3.89 1oiiC1 GLY 292 HA3 0.05 0.08 0.34 -0.51 4.01 3.97 1oiiC1 GLN 293 H 0.16 -0.07 -0.36 -0.55 8.47 7.65 1oiiC1 GLN 293 HA 0.13 0.15 0.71 -0.75 4.36 4.60 1oiiC1 LEU 294 H 0.19 0.12 0.22 -0.55 8.37 8.36 1oiiC1 LEU 294 HA 0.13 0.38 0.96 -0.75 4.35 5.06 1oiiC1 LEU 294 HB2 0.10 -0.06 0.10 -0.04 1.64 1.74 1oiiC1 LEU 294 HB3 0.07 0.06 0.08 -0.04 1.64 1.81 1oiiC1 LEU 294 HG 0.07 -0.02 0.02 -0.04 1.64 1.67 1oiiC1 LEU 294 HD13 0.03 -0.03 0.03 -0.04 0.93 0.92 1oiiC1 LEU 294 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 1oiiC1 SER 295 H 0.11 0.36 0.26 -0.55 8.46 8.65 1oiiC1 SER 295 HA 0.38 0.11 0.55 -0.75 4.49 4.77 1oiiC1 SER 295 HB2 0.06 -0.06 0.13 -0.04 3.95 4.05 1oiiC1 SER 295 HB3 -0.23 0.06 0.15 -0.04 3.93 3.86 1oiiC1 ARG 296 H 0.11 0.52 0.36 -0.55 8.46 8.90 1oiiC1 ARG 296 HA 0.04 0.05 0.76 -0.75 4.34 4.43 1oiiC1 ARG 296 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 1oiiC1 ARG 296 HB3 0.06 0.15 -0.14 -0.04 1.80 1.82 1oiiC1 ARG 296 HG2 0.09 -0.01 0.10 -0.04 1.67 1.81 1oiiC1 ARG 296 HG3 0.02 -0.04 -0.11 -0.04 1.67 1.51 1oiiC1 THR 297 H 0.04 0.12 0.19 -0.55 8.28 8.08 1oiiC1 THR 297 HA 0.06 0.13 0.90 -0.75 4.39 4.73 1oiiC1 THR 297 HB 0.07 -0.03 0.19 -0.04 4.32 4.51 1oiiC1 THR 297 HG23 0.14 0.00 0.04 -0.04 1.22 1.36 1oiiC1 THR 298 H 0.07 0.63 0.42 -0.55 8.28 8.85 1oiiC1 THR 298 HA 0.03 0.21 0.97 -0.75 4.39 4.84 1oiiC1 THR 298 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 1oiiC1 THR 298 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 1oiiC1 ARG 299 H 0.06 0.33 0.19 -0.55 8.46 8.48 1oiiC1 ARG 299 HA 0.00 0.22 0.48 -0.75 4.34 4.29