============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 27 1.000 9.507 -13.856 43.672 -99.200 -91.000 PHE 32 1.000 16.303 -7.295 41.529 -99.200 -91.000 TYR 36 0.840 24.615 -8.633 42.934 -99.200 -91.000 TRP 39 1.040 29.532 -8.604 53.432 -99.200 -91.000 TRP6 39 1.020 30.938 -9.404 51.701 -99.200 -91.000 HIS 40 0.900 28.514 -9.106 46.873 -99.200 -91.000 PHE 41 1.000 24.032 -3.655 46.450 -99.200 -91.000 PHE 54 1.000 38.342 -11.349 69.106 -99.200 -91.000 PHE 61 1.000 23.944 -6.317 71.255 -99.200 -91.000 TRP 69 1.040 17.958 -21.954 74.526 -99.200 -91.000 TRP6 69 1.020 16.335 -22.215 72.832 -99.200 -91.000 HIS 84 0.900 11.677 -25.397 72.176 -99.200 -91.000 HIS 103 0.900 2.033 -29.069 64.049 -99.200 -91.000 TYR 113 0.840 6.692 -20.683 64.510 -99.200 -91.000 TRP 127 1.040 9.799 -11.640 76.346 -99.200 -91.000 TRP6 127 1.020 11.469 -13.145 75.625 -99.200 -91.000 TYR 161 0.840 -1.435 -15.793 55.090 -99.200 -91.000 TRP 162 1.040 5.350 -14.409 47.543 -99.200 -91.000 TRP6 162 1.020 4.871 -13.974 45.276 -99.200 -91.000 HIS 164 0.900 -2.958 -7.985 51.903 -99.200 -91.000 TYR 169 0.840 9.708 -4.870 47.335 -99.200 -91.000 TYR 170 0.840 6.706 -4.673 42.777 -99.200 -91.000 TYR 173 0.840 2.492 1.927 51.053 -99.200 -91.000 HIS 184 0.900 15.687 -0.942 49.118 -99.200 -91.000 HIS 196 0.900 26.654 0.974 46.483 -99.200 -91.000 PHE 205 1.000 17.193 -6.585 58.450 -99.200 -91.000 TYR 208 0.840 26.132 -3.418 66.148 -99.200 -91.000 HIS 220 0.900 12.737 -0.152 64.579 -99.200 -91.000 PHE 222 1.000 10.086 -5.385 56.037 -99.200 -91.000 PHE 233 1.000 1.298 -0.653 56.179 -99.200 -91.000 PHE 240 1.000 5.376 -2.709 57.911 -99.200 -91.000 TYR 246 0.840 7.012 -9.713 47.132 -99.200 -91.000 HIS 263 0.900 24.795 4.403 58.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c1dA1 ASP 27 HA 0.18 -0.07 0.26 -0.75 4.63 4.24 2c1dA1 ASP 27 HB2 0.03 -0.09 -0.00 -0.04 2.71 2.60 2c1dA1 ASP 27 HB3 -0.02 0.04 -0.14 -0.04 2.70 2.55 2c1dA1 PRO 28 HA -0.77 0.10 0.26 -0.51 4.44 3.51 2c1dA1 PRO 28 HB2 -1.05 0.05 -0.07 -0.04 2.28 1.17 2c1dA1 PRO 28 HB3 -1.69 -0.06 -0.02 -0.04 2.02 0.21 2c1dA1 PRO 28 HG2 -0.55 -0.00 0.03 -0.04 2.03 1.47 2c1dA1 PRO 28 HG3 -0.98 0.01 0.00 -0.04 2.03 1.03 2c1dA1 PRO 28 HD2 -0.14 0.08 0.11 -0.04 3.68 3.68 2c1dA1 PRO 28 HD3 -0.11 0.12 0.09 -0.04 3.65 3.72 2c1dA1 VAL 29 H -0.22 0.50 0.27 -0.55 8.24 8.24 2c1dA1 VAL 29 HA -0.06 0.03 0.42 -0.75 4.13 3.77 2c1dA1 VAL 29 HB -0.11 0.11 0.15 -0.04 2.12 2.24 2c1dA1 VAL 29 HG13 -0.17 -0.01 -0.11 -0.04 0.97 0.64 2c1dA1 VAL 29 HG23 -0.06 0.01 0.01 -0.04 0.95 0.86 2c1dA1 GLU 30 H 0.00 0.11 0.16 -0.55 8.60 8.33 2c1dA1 GLU 30 HA 0.11 0.11 0.76 -0.75 4.29 4.51 2c1dA1 GLU 30 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 2c1dA1 GLU 30 HB3 0.03 -0.04 0.21 -0.04 1.99 2.14 2c1dA1 GLU 30 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.29 2c1dA1 GLU 30 HG3 0.07 0.00 -0.15 -0.04 2.34 2.23 2c1dA1 ASP 31 H 0.33 0.38 0.14 -0.55 8.40 8.71 2c1dA1 ASP 31 HA 0.14 0.04 0.30 -0.75 4.63 4.35 2c1dA1 ASP 31 HB2 -0.03 0.08 -0.31 -0.04 2.71 2.41 2c1dA1 ASP 31 HB3 0.10 -0.01 -0.15 -0.04 2.70 2.59 2c1dA1 GLY 32 H 0.23 0.23 0.16 -0.55 8.43 8.50 2c1dA1 GLY 32 HA2 0.12 0.16 0.79 -0.51 4.01 4.56 2c1dA1 GLY 32 HA3 0.08 0.03 0.32 -0.51 4.01 3.92 2c1dA1 LEU 33 H -0.22 0.26 0.16 -0.55 8.37 8.02 2c1dA1 LEU 33 HA -0.29 0.17 0.94 -0.75 4.35 4.41 2c1dA1 LEU 33 HB2 -2.23 -0.00 -0.12 -0.04 1.64 -0.75 2c1dA1 LEU 33 HB3 -0.78 0.02 0.13 -0.04 1.64 0.96 2c1dA1 LEU 33 HG -0.46 -0.01 -0.24 -0.04 1.64 0.90 2c1dA1 LEU 33 HD13 -0.31 0.04 -0.20 -0.04 0.93 0.42 2c1dA1 LEU 33 HD23 -1.20 -0.00 -0.09 -0.04 0.89 -0.44 2c1dA1 VAL 34 H -0.10 0.32 0.12 -0.55 8.24 8.03 2c1dA1 VAL 34 HA -0.10 0.18 0.80 -0.75 4.13 4.26 2c1dA1 VAL 34 HB -0.03 -0.01 0.08 -0.04 2.12 2.12 2c1dA1 VAL 34 HG13 -0.04 -0.00 -0.23 -0.04 0.97 0.66 2c1dA1 VAL 34 HG23 -0.04 -0.02 -0.22 -0.04 0.95 0.63 2c1dA1 ILE 35 H -0.08 0.66 0.23 -0.55 8.25 8.50 2c1dA1 ILE 35 HA -0.04 0.36 0.68 -0.75 4.18 4.43 2c1dA1 ILE 35 HB -0.06 -0.05 0.12 -0.04 1.89 1.87 2c1dA1 ILE 35 HG12 -0.11 0.16 -0.03 -0.04 1.49 1.47 2c1dA1 ILE 35 HG13 -0.14 -0.06 -0.04 -0.04 1.21 0.93 2c1dA1 ILE 35 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.61 2c1dA1 ILE 35 HD13 -0.10 -0.02 -0.00 -0.04 0.88 0.72 2c1dA1 GLU 36 H -0.01 0.62 0.48 -0.55 8.60 9.15 2c1dA1 GLU 36 HA -0.01 0.07 0.77 -0.75 4.29 4.36 2c1dA1 GLU 36 HB2 0.01 -0.11 0.26 -0.04 2.09 2.21 2c1dA1 GLU 36 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 2c1dA1 GLU 36 HG2 -0.01 0.00 0.04 -0.04 2.34 2.34 2c1dA1 GLU 36 HG3 -0.00 0.14 0.14 -0.04 2.34 2.58 2c1dA1 THR 37 H -0.01 0.26 0.03 -0.55 8.28 8.01 2c1dA1 THR 37 HA 0.00 0.08 0.89 -0.75 4.39 4.61 2c1dA1 THR 37 HB -0.02 -0.09 0.13 -0.04 4.32 4.31 2c1dA1 THR 37 HG23 -0.02 0.08 -0.26 -0.04 1.22 0.97 2c1dA1 ASP 38 H -0.00 0.17 0.14 -0.55 8.40 8.16 2c1dA1 ASP 38 HA -0.00 0.12 0.51 -0.75 4.63 4.50 2c1dA1 ASP 38 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 2c1dA1 ASP 38 HB3 -0.01 0.05 -0.00 -0.04 2.70 2.71 2c1dA1 SER 39 H -0.01 0.08 -0.22 -0.55 8.46 7.76 2c1dA1 SER 39 HA -0.01 0.21 0.80 -0.75 4.49 4.73 2c1dA1 SER 39 HB2 -0.02 0.03 0.17 -0.04 3.95 4.09 2c1dA1 SER 39 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 2c1dA1 GLY 40 H -0.01 0.19 -0.31 -0.55 8.43 7.74 2c1dA1 GLY 40 HA2 -0.02 0.00 0.28 -0.51 4.01 3.77 2c1dA1 GLY 40 HA3 -0.02 0.23 0.69 -0.51 4.01 4.41 2c1dA1 PRO 41 HA -0.02 0.25 0.55 -0.51 4.44 4.71 2c1dA1 PRO 41 HB2 -0.02 -0.00 -0.08 -0.04 2.28 2.13 2c1dA1 PRO 41 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 2c1dA1 PRO 41 HG2 -0.02 0.04 0.10 -0.04 2.03 2.12 2c1dA1 PRO 41 HG3 -0.02 0.02 0.07 -0.04 2.03 2.07 2c1dA1 PRO 41 HD2 -0.02 0.13 0.24 -0.04 3.68 3.99 2c1dA1 PRO 41 HD3 -0.02 0.08 0.17 -0.04 3.65 3.85 2c1dA1 VAL 42 H -0.04 0.55 0.28 -0.55 8.24 8.48 2c1dA1 VAL 42 HA -0.04 0.12 0.58 -0.75 4.13 4.03 2c1dA1 VAL 42 HB -0.04 0.07 0.11 -0.04 2.12 2.22 2c1dA1 VAL 42 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 2c1dA1 VAL 42 HG23 -0.05 0.03 -0.20 -0.04 0.95 0.69 2c1dA1 GLU 43 H -0.04 0.17 0.06 -0.55 8.60 8.24 2c1dA1 GLU 43 HA -0.08 0.08 0.74 -0.75 4.29 4.28 2c1dA1 GLU 43 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 2c1dA1 GLU 43 HB3 -0.05 0.03 0.00 -0.04 1.99 1.94 2c1dA1 GLU 43 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 2c1dA1 GLU 43 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 2c1dA1 ILE 44 H -0.13 0.62 0.37 -0.55 8.25 8.55 2c1dA1 ILE 44 HA -0.09 0.14 0.79 -0.75 4.18 4.27 2c1dA1 ILE 44 HB -0.29 -0.02 0.11 -0.04 1.89 1.65 2c1dA1 ILE 44 HG12 -0.16 0.05 -0.17 -0.04 1.49 1.17 2c1dA1 ILE 44 HG13 -0.20 -0.02 -0.08 -0.04 1.21 0.87 2c1dA1 ILE 44 HG23 -0.16 -0.01 -0.25 -0.04 0.93 0.46 2c1dA1 ILE 44 HD13 -0.09 0.07 -0.16 -0.04 0.88 0.66 2c1dA1 VAL 45 H -0.05 0.22 0.08 -0.55 8.24 7.94 2c1dA1 VAL 45 HA -0.03 0.08 0.78 -0.75 4.13 4.21 2c1dA1 VAL 45 HB -0.02 -0.06 0.23 -0.04 2.12 2.23 2c1dA1 VAL 45 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.85 2c1dA1 VAL 45 HG23 -0.03 0.02 0.05 -0.04 0.95 0.95 2c1dA1 THR 46 H 0.03 0.23 0.23 -0.55 8.28 8.22 2c1dA1 THR 46 HA 0.07 0.14 0.91 -0.75 4.39 4.76 2c1dA1 THR 46 HB 0.37 -0.11 0.18 -0.04 4.32 4.72 2c1dA1 THR 46 HG23 -0.33 0.04 -0.14 -0.04 1.22 0.75 2c1dA1 LYS 47 H 0.02 0.19 0.04 -0.55 8.42 8.11 2c1dA1 LYS 47 HA -0.26 0.38 0.82 -0.75 4.32 4.50 2c1dA1 LYS 47 HB2 -0.20 0.08 0.03 -0.04 1.87 1.74 2c1dA1 LYS 47 HB3 0.01 -0.10 0.05 -0.04 1.79 1.71 2c1dA1 LYS 47 HG2 -0.16 -0.03 -0.24 -0.04 1.46 1.00 2c1dA1 LYS 47 HG3 -0.50 0.07 -0.02 -0.04 1.46 0.96 2c1dA1 LYS 47 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 2c1dA1 LYS 47 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 2c1dA1 LYS 47 HE2 -0.07 -0.01 -0.08 -0.04 2.99 2.79 2c1dA1 LYS 47 HE3 0.03 0.04 -0.06 -0.04 2.99 2.96 2c1dA1 THR 48 H -0.26 0.67 0.28 -0.55 8.28 8.42 2c1dA1 THR 48 HA -0.09 0.04 0.50 -0.75 4.39 4.09 2c1dA1 THR 48 HB -0.05 0.03 -0.39 -0.04 4.32 3.87 2c1dA1 THR 48 HG23 -0.06 0.06 -0.41 -0.04 1.22 0.77 2c1dA1 ALA 49 H -0.06 0.07 0.15 -0.55 8.40 8.02 2c1dA1 ALA 49 HA -0.06 0.20 0.62 -0.75 4.34 4.34 2c1dA1 ALA 49 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.44 2c1dA1 PRO 50 HA -0.05 0.12 0.30 -0.51 4.44 4.31 2c1dA1 PRO 50 HB2 -0.04 0.03 -0.29 -0.04 2.28 1.93 2c1dA1 PRO 50 HB3 0.05 -0.01 -0.03 -0.04 2.02 2.00 2c1dA1 PRO 50 HG2 0.05 0.31 -0.14 -0.04 2.03 2.20 2c1dA1 PRO 50 HG3 0.08 -0.13 -0.39 -0.04 2.03 1.54 2c1dA1 PRO 50 HD2 -0.01 0.05 0.10 -0.04 3.68 3.78 2c1dA1 PRO 50 HD3 -0.02 0.27 0.17 -0.04 3.65 4.03 2c1dA1 PRO 51 HA -0.03 0.09 0.54 -0.51 4.44 4.53 2c1dA1 PRO 51 HB2 -0.02 -0.17 0.04 -0.04 2.28 2.10 2c1dA1 PRO 51 HB3 0.01 0.11 0.14 -0.04 2.02 2.24 2c1dA1 PRO 51 HG2 -0.81 -0.17 0.03 -0.04 2.03 1.05 2c1dA1 PRO 51 HG3 -0.18 0.29 0.13 -0.04 2.03 2.23 2c1dA1 PRO 51 HD2 -0.15 0.08 0.21 -0.04 3.68 3.78 2c1dA1 PRO 51 HD3 -0.08 0.34 0.12 -0.04 3.65 3.99 2c1dA1 ALA 52 H 0.02 0.14 0.14 -0.55 8.40 8.15 2c1dA1 ALA 52 HA -0.00 0.14 0.21 -0.75 4.34 3.94 2c1dA1 ALA 52 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 2c1dA1 PHE 53 H 0.24 0.07 -0.23 -0.55 8.34 7.87 2c1dA1 PHE 53 HA 0.08 0.07 0.36 -0.75 4.62 4.37 2c1dA1 PHE 53 HB2 0.26 0.01 0.08 -0.04 3.15 3.47 2c1dA1 PHE 53 HB3 0.08 -0.06 0.05 -0.04 3.06 3.10 2c1dA1 PHE 53 HD2 0.19 -0.05 -0.13 -0.04 7.28 7.24 2c1dA1 PHE 53 HE2 0.09 0.05 -0.11 -0.04 7.38 7.36 2c1dA1 PHE 53 HZ -0.02 0.01 -0.33 -0.04 7.32 6.94 2c1dA1 LEU 54 H -0.38 0.51 -0.46 -0.55 8.37 7.49 2c1dA1 LEU 54 HA -0.11 0.14 0.88 -0.75 4.35 4.51 2c1dA1 LEU 54 HB2 -0.56 0.03 0.04 -0.04 1.64 1.11 2c1dA1 LEU 54 HB3 -0.09 0.02 0.07 -0.04 1.64 1.59 2c1dA1 LEU 54 HG -0.13 -0.02 0.06 -0.04 1.64 1.51 2c1dA1 LEU 54 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2c1dA1 LEU 54 HD23 -0.20 0.01 0.05 -0.04 0.89 0.71 2c1dA1 ALA 55 H -0.03 0.49 -0.17 -0.55 8.40 8.14 2c1dA1 ALA 55 HA -0.01 0.19 0.26 -0.75 4.34 4.02 2c1dA1 ALA 55 HB3 0.00 -0.01 0.07 -0.04 1.41 1.42 2c1dA1 ASP 56 H 0.00 0.09 -0.20 -0.55 8.40 7.74 2c1dA1 ASP 56 HA 0.00 0.15 0.66 -0.75 4.63 4.69 2c1dA1 ASP 56 HB2 0.01 -0.05 0.04 -0.04 2.71 2.67 2c1dA1 ASP 56 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.64 2c1dA1 THR 57 H -0.07 0.36 -0.50 -0.55 8.28 7.52 2c1dA1 THR 57 HA -0.14 0.10 0.58 -0.75 4.39 4.17 2c1dA1 THR 57 HB -0.35 0.15 0.17 -0.04 4.32 4.25 2c1dA1 THR 57 HG23 -0.78 -0.01 -0.08 -0.04 1.22 0.31 2c1dA1 PHE 58 H -0.01 0.50 0.15 -0.55 8.34 8.44 2c1dA1 PHE 58 HA 0.05 0.16 0.89 -0.75 4.62 4.98 2c1dA1 PHE 58 HB2 -0.01 -0.00 -0.08 -0.04 3.15 3.02 2c1dA1 PHE 58 HB3 0.04 0.04 -0.08 -0.04 3.06 3.02 2c1dA1 PHE 58 HD2 0.03 0.02 0.03 -0.04 7.28 7.32 2c1dA1 PHE 58 HE2 0.06 0.06 0.07 -0.04 7.38 7.52 2c1dA1 PHE 58 HZ 0.10 0.03 0.05 -0.04 7.32 7.47 2c1dA1 ASP 59 H 0.20 0.16 0.15 -0.55 8.40 8.35 2c1dA1 ASP 59 HA 0.06 0.14 0.67 -0.75 4.63 4.74 2c1dA1 ASP 59 HB2 0.10 -0.00 0.13 -0.04 2.71 2.90 2c1dA1 ASP 59 HB3 0.05 -0.03 0.04 -0.04 2.70 2.72 2c1dA1 THR 60 H 0.10 0.13 0.03 -0.55 8.28 7.99 2c1dA1 THR 60 HA -0.12 0.22 0.83 -0.75 4.39 4.56 2c1dA1 THR 60 HB -0.18 -0.04 -0.02 -0.04 4.32 4.04 2c1dA1 THR 60 HG23 -0.60 0.03 -0.10 -0.04 1.22 0.51 2c1dA1 ILE 61 H -0.20 0.55 0.20 -0.55 8.25 8.25 2c1dA1 ILE 61 HA -0.27 0.16 0.96 -0.75 4.18 4.28 2c1dA1 ILE 61 HB -0.08 -0.05 0.00 -0.04 1.89 1.71 2c1dA1 ILE 61 HG12 -0.09 0.05 -0.36 -0.04 1.49 1.06 2c1dA1 ILE 61 HG13 -0.11 -0.16 -0.20 -0.04 1.21 0.70 2c1dA1 ILE 61 HG23 -0.03 0.04 0.00 -0.04 0.93 0.90 2c1dA1 ILE 61 HD13 -0.04 0.03 -0.17 -0.04 0.88 0.66 2c1dA1 TYR 62 H 0.04 0.22 0.17 -0.55 8.29 8.17 2c1dA1 TYR 62 HA 0.03 0.33 1.00 -0.75 4.56 5.16 2c1dA1 TYR 62 HB2 0.24 -0.10 0.01 -0.04 3.06 3.16 2c1dA1 TYR 62 HB3 0.11 0.10 0.04 -0.04 2.98 3.19 2c1dA1 TYR 62 HD2 -0.35 0.02 -0.03 -0.04 7.15 6.74 2c1dA1 TYR 62 HE2 -0.19 0.02 -0.06 -0.04 6.85 6.58 2c1dA1 SER 63 H 0.30 0.57 0.28 -0.55 8.46 9.06 2c1dA1 SER 63 HA 0.19 0.01 0.68 -0.75 4.49 4.62 2c1dA1 SER 63 HB2 0.14 0.14 0.17 -0.04 3.95 4.36 2c1dA1 SER 63 HB3 0.32 0.08 0.22 -0.04 3.93 4.51 2c1dA1 GLY 64 H 0.20 0.13 0.14 -0.55 8.43 8.36 2c1dA1 GLY 64 HA2 0.32 0.09 0.50 -0.51 4.01 4.42 2c1dA1 GLY 64 HA3 0.17 0.05 0.31 -0.51 4.01 4.02 2c1dA1 TRP 65 H 0.38 0.04 -0.30 -0.55 7.97 7.53 2c1dA1 TRP 65 HA 0.03 0.08 0.44 -0.75 4.62 4.41 2c1dA1 TRP 65 HB2 -0.00 -0.03 0.05 -0.04 3.23 3.21 2c1dA1 TRP 65 HB3 -0.04 0.01 -0.02 -0.04 3.23 3.14 2c1dA1 TRP 65 HD1 -0.02 -0.00 0.05 -0.04 7.22 7.21 2c1dA1 TRP 65 HE1 -0.03 0.31 0.11 -0.04 10.20 10.54 2c1dA1 TRP 65 HE3 -0.62 0.01 -0.26 -0.04 7.59 6.69 2c1dA1 TRP 65 HZ2 -0.06 0.03 -0.12 -0.04 7.44 7.25 2c1dA1 TRP 65 HZ3 -0.42 0.04 -0.41 -0.04 7.13 6.30 2c1dA1 TRP 65 HH2 -0.09 0.08 -0.30 -0.04 7.19 6.84 2c1dA1 HIS 66 H 0.39 0.32 -0.32 -0.55 8.41 8.26 2c1dA1 HIS 66 HA -0.20 0.07 0.33 -0.75 4.63 4.08 2c1dA1 HIS 66 HB2 -0.10 0.18 0.09 -0.04 3.26 3.38 2c1dA1 HIS 66 HB3 -0.56 -0.03 0.01 -0.04 3.20 2.57 2c1dA1 HIS 66 HD2 0.33 0.03 0.13 -0.04 6.97 7.41 2c1dA1 HIS 66 HE1 0.22 0.02 0.12 -0.04 7.75 8.06 2c1dA1 PHE 67 H 0.22 0.28 -0.48 -0.55 8.34 7.81 2c1dA1 PHE 67 HA -0.19 0.22 0.67 -0.75 4.62 4.57 2c1dA1 PHE 67 HB2 -0.14 -0.02 0.00 -0.04 3.15 2.96 2c1dA1 PHE 67 HB3 -0.52 0.07 -0.06 -0.04 3.06 2.50 2c1dA1 PHE 67 HD2 -0.52 0.02 -0.08 -0.04 7.28 6.67 2c1dA1 PHE 67 HE2 -0.12 0.03 -0.10 -0.04 7.38 7.15 2c1dA1 PHE 67 HZ -0.27 0.05 -0.06 -0.04 7.32 7.00 2c1dA1 ARG 68 H -0.12 0.38 -0.25 -0.55 8.46 7.91 2c1dA1 ARG 68 HA 0.04 0.08 0.81 -0.75 4.34 4.52 2c1dA1 ARG 68 HB2 -0.24 0.10 0.05 -0.04 1.90 1.77 2c1dA1 ARG 68 HB3 -0.04 -0.18 0.10 -0.04 1.80 1.64 2c1dA1 ARG 68 HG2 0.04 0.21 0.03 -0.04 1.67 1.90 2c1dA1 ARG 68 HG3 0.02 0.00 0.01 -0.04 1.67 1.66 2c1dA1 ARG 68 HD2 0.08 -0.06 -0.03 -0.04 3.22 3.17 2c1dA1 ARG 68 HD3 0.07 -0.17 0.04 -0.04 3.22 3.11 2c1dA1 ASP 69 H -0.01 0.03 0.16 -0.55 8.40 8.03 2c1dA1 ASP 69 HA -0.07 0.27 0.61 -0.75 4.63 4.69 2c1dA1 ASP 69 HB2 -0.03 -0.07 0.18 -0.04 2.71 2.74 2c1dA1 ASP 69 HB3 -0.01 0.15 0.14 -0.04 2.70 2.94 2c1dA1 ASP 70 H -0.08 0.20 0.17 -0.55 8.40 8.15 2c1dA1 ASP 70 HA -0.18 0.17 0.18 -0.75 4.63 4.04 2c1dA1 ASP 70 HB2 -0.08 0.09 0.13 -0.04 2.71 2.80 2c1dA1 ASP 70 HB3 -0.05 -0.02 0.10 -0.04 2.70 2.69 2c1dA1 SER 71 H -0.04 0.08 -0.15 -0.55 8.46 7.81 2c1dA1 SER 71 HA -0.01 0.12 0.40 -0.75 4.49 4.25 2c1dA1 SER 71 HB2 -0.00 0.06 0.08 -0.04 3.95 4.04 2c1dA1 SER 71 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2c1dA1 THR 72 H -0.04 0.12 -0.34 -0.55 8.28 7.47 2c1dA1 THR 72 HA 0.02 0.09 0.47 -0.75 4.39 4.22 2c1dA1 THR 72 HB -0.04 0.12 0.06 -0.04 4.32 4.41 2c1dA1 THR 72 HG23 0.05 0.00 -0.20 -0.04 1.22 1.03 2c1dA1 ARG 73 H -0.17 0.54 -0.10 -0.55 8.46 8.18 2c1dA1 ARG 73 HA -0.23 0.02 0.37 -0.75 4.34 3.75 2c1dA1 ARG 73 HB2 -0.35 0.03 0.08 -0.04 1.90 1.62 2c1dA1 ARG 73 HB3 -0.68 -0.04 -0.04 -0.04 1.80 0.99 2c1dA1 ARG 73 HG2 -1.33 -0.02 0.02 -0.04 1.67 0.30 2c1dA1 ARG 73 HG3 -0.56 0.13 -0.25 -0.04 1.67 0.95 2c1dA1 ARG 73 HD2 -2.79 -0.12 -0.16 -0.04 3.22 0.10 2c1dA1 ARG 73 HD3 -0.88 0.19 -0.04 -0.04 3.22 2.44 2c1dA1 ASP 74 H 0.00 0.49 -0.33 -0.55 8.40 8.02 2c1dA1 ASP 74 HA 0.13 0.01 0.34 -0.75 4.63 4.36 2c1dA1 ASP 74 HB2 0.03 0.12 0.13 -0.04 2.71 2.94 2c1dA1 ASP 74 HB3 0.05 -0.05 0.01 -0.04 2.70 2.67 2c1dA1 LEU 75 H 0.07 0.34 -0.38 -0.55 8.37 7.85 2c1dA1 LEU 75 HA 0.04 0.04 0.36 -0.75 4.35 4.04 2c1dA1 LEU 75 HB2 0.07 0.16 0.10 -0.04 1.64 1.92 2c1dA1 LEU 75 HB3 0.02 -0.06 0.10 -0.04 1.64 1.66 2c1dA1 LEU 75 HG 0.03 0.23 0.16 -0.04 1.64 2.02 2c1dA1 LEU 75 HD13 0.04 -0.04 0.03 -0.04 0.93 0.92 2c1dA1 LEU 75 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2c1dA1 GLU 76 H 0.20 0.45 -0.38 -0.55 8.60 8.33 2c1dA1 GLU 76 HA 0.05 0.12 0.77 -0.75 4.29 4.48 2c1dA1 GLU 76 HB2 0.21 -0.08 0.09 -0.04 2.09 2.27 2c1dA1 GLU 76 HB3 0.27 0.12 0.05 -0.04 1.99 2.39 2c1dA1 GLU 76 HG2 -0.10 0.02 0.03 -0.04 2.34 2.25 2c1dA1 GLU 76 HG3 0.01 0.09 0.13 -0.04 2.34 2.52 2c1dA1 ARG 77 H 0.13 0.38 -0.20 -0.55 8.46 8.21 2c1dA1 ARG 77 HA 0.01 0.04 0.29 -0.75 4.34 3.93 2c1dA1 ARG 77 HB2 0.08 0.11 0.11 -0.04 1.90 2.16 2c1dA1 ARG 77 HB3 0.06 -0.03 0.14 -0.04 1.80 1.92 2c1dA1 ARG 77 HG2 0.20 -0.04 0.04 -0.04 1.67 1.82 2c1dA1 ARG 77 HG3 0.25 0.15 0.08 -0.04 1.67 2.11 2c1dA1 ARG 77 HD2 0.14 -0.06 -0.01 -0.04 3.22 3.25 2c1dA1 ARG 77 HD3 0.10 -0.02 0.05 -0.04 3.22 3.30 2c1dA1 ASP 78 H 0.04 0.27 -0.22 -0.55 8.40 7.95 2c1dA1 ASP 78 HA 0.01 0.17 0.37 -0.75 4.63 4.43 2c1dA1 ASP 78 HB2 0.04 -0.00 0.20 -0.04 2.71 2.90 2c1dA1 ASP 78 HB3 0.03 0.12 0.13 -0.04 2.70 2.93 2c1dA1 ASP 79 H 0.02 0.62 0.26 -0.55 8.40 8.76 2c1dA1 ASP 79 HA -0.01 0.09 0.29 -0.75 4.63 4.25 2c1dA1 ASP 79 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 2c1dA1 ASP 79 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.70 2c1dA1 PHE 80 H 0.17 0.08 -0.21 -0.55 8.34 7.82 2c1dA1 PHE 80 HA -0.04 0.07 0.43 -0.75 4.62 4.33 2c1dA1 PHE 80 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.11 2c1dA1 PHE 80 HB3 -0.02 -0.00 0.00 -0.04 3.06 3.00 2c1dA1 PHE 80 HD2 -0.02 -0.00 -0.12 -0.04 7.28 7.09 2c1dA1 PHE 80 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 2c1dA1 PHE 80 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 2c1dA1 ASP 81 H 0.10 0.22 -0.24 -0.55 8.40 7.94 2c1dA1 ASP 81 HA -0.03 0.09 0.49 -0.75 4.63 4.43 2c1dA1 ASP 81 HB2 0.05 0.12 0.04 -0.04 2.71 2.88 2c1dA1 ASP 81 HB3 0.04 -0.03 0.09 -0.04 2.70 2.75 2c1dA1 ASN 82 H -0.04 0.18 -0.24 -0.55 8.53 7.88 2c1dA1 ASN 82 HA -0.06 0.23 0.58 -0.75 4.76 4.76 2c1dA1 ASN 82 HB2 -0.02 0.15 0.07 -0.04 2.88 3.05 2c1dA1 ASN 82 HB3 -0.05 -0.07 0.19 -0.04 2.79 2.82 2c1dA1 ASN 82 HD21 -0.00 0.31 0.03 -0.04 7.03 7.32 2c1dA1 ASN 82 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 2c1dA1 PRO 83 HA -0.28 0.10 0.31 -0.51 4.44 4.06 2c1dA1 PRO 83 HB2 -1.73 -0.04 -0.08 -0.04 2.28 0.39 2c1dA1 PRO 83 HB3 -0.47 0.04 0.07 -0.04 2.02 1.62 2c1dA1 PRO 83 HG2 -0.39 -0.02 0.06 -0.04 2.03 1.64 2c1dA1 PRO 83 HG3 -0.22 0.12 0.12 -0.04 2.03 2.01 2c1dA1 PRO 83 HD2 -0.22 0.00 0.19 -0.04 3.68 3.62 2c1dA1 PRO 83 HD3 -0.13 0.44 0.46 -0.04 3.65 4.38 2c1dA1 ALA 84 H -0.18 0.21 -0.36 -0.55 8.40 7.51 2c1dA1 ALA 84 HA 0.27 0.01 0.43 -0.75 4.34 4.31 2c1dA1 ALA 84 HB3 0.08 0.04 -0.05 -0.04 1.41 1.43 2c1dA1 MET 85 H -0.10 0.59 -0.31 -0.55 8.47 8.11 2c1dA1 MET 85 HA -0.04 -0.03 0.33 -0.75 4.52 4.03 2c1dA1 MET 85 HB2 -0.11 0.25 0.10 -0.04 2.15 2.34 2c1dA1 MET 85 HB3 -0.08 -0.07 0.08 -0.04 2.03 1.92 2c1dA1 MET 85 HG2 -0.05 -0.01 0.07 -0.04 2.63 2.60 2c1dA1 MET 85 HG3 -0.05 0.06 0.14 -0.04 2.56 2.67 2c1dA1 MET 85 HE3 -0.04 -0.01 0.02 -0.04 2.10 2.03 2c1dA1 VAL 86 H -0.24 0.36 -0.34 -0.55 8.24 7.47 2c1dA1 VAL 86 HA -0.28 0.07 0.58 -0.75 4.13 3.74 2c1dA1 VAL 86 HB -0.98 0.10 0.08 -0.04 2.12 1.28 2c1dA1 VAL 86 HG13 -0.62 -0.01 -0.07 -0.04 0.97 0.22 2c1dA1 VAL 86 HG23 -0.29 0.01 0.04 -0.04 0.95 0.68 2c1dA1 PHE 87 H -0.18 0.40 -0.22 -0.55 8.34 7.78 2c1dA1 PHE 87 HA -0.01 0.05 0.60 -0.75 4.62 4.51 2c1dA1 PHE 87 HB2 0.02 0.13 0.07 -0.04 3.15 3.34 2c1dA1 PHE 87 HB3 0.01 -0.07 0.04 -0.04 3.06 2.99 2c1dA1 PHE 87 HD2 0.04 0.01 0.01 -0.04 7.28 7.30 2c1dA1 PHE 87 HE2 0.12 0.04 -0.06 -0.04 7.38 7.44 2c1dA1 PHE 87 HZ 0.08 0.10 0.00 -0.04 7.32 7.47 2c1dA1 VAL 88 H 0.05 0.39 -0.04 -0.55 8.24 8.08 2c1dA1 VAL 88 HA 0.04 0.05 0.50 -0.75 4.13 3.96 2c1dA1 VAL 88 HB -0.03 0.09 0.11 -0.04 2.12 2.25 2c1dA1 VAL 88 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.73 2c1dA1 VAL 88 HG23 0.02 0.04 -0.15 -0.04 0.95 0.81 2c1dA1 ASP 89 H -0.06 0.58 -0.23 -0.55 8.40 8.14 2c1dA1 ASP 89 HA -0.03 0.02 0.39 -0.75 4.63 4.26 2c1dA1 ASP 89 HB2 -0.07 0.09 0.13 -0.04 2.71 2.82 2c1dA1 ASP 89 HB3 -0.09 0.09 0.12 -0.04 2.70 2.78 2c1dA1 ARG 90 H -0.04 0.46 -0.16 -0.55 8.46 8.17 2c1dA1 ARG 90 HA 0.00 0.04 0.52 -0.75 4.34 4.16 2c1dA1 ARG 90 HB2 -0.04 0.15 0.15 -0.04 1.90 2.12 2c1dA1 ARG 90 HB3 0.07 0.05 0.10 -0.04 1.80 1.98 2c1dA1 ARG 90 HG2 0.02 -0.06 0.01 -0.04 1.67 1.60 2c1dA1 ARG 90 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 2c1dA1 ARG 90 HD2 0.14 0.01 -0.04 -0.04 3.22 3.30 2c1dA1 ARG 90 HD3 0.04 -0.06 -0.09 -0.04 3.22 3.07 2c1dA1 GLY 91 H 0.06 0.55 -0.27 -0.55 8.43 8.22 2c1dA1 GLY 91 HA2 0.10 -0.06 0.39 -0.51 4.01 3.93 2c1dA1 GLY 91 HA3 0.08 0.22 0.22 -0.51 4.01 4.02 2c1dA1 LEU 92 H 0.04 0.41 -0.30 -0.55 8.37 7.96 2c1dA1 LEU 92 HA 0.08 -0.00 0.41 -0.75 4.35 4.08 2c1dA1 LEU 92 HB2 -0.04 0.01 0.09 -0.04 1.64 1.67 2c1dA1 LEU 92 HB3 0.01 0.18 0.18 -0.04 1.64 1.97 2c1dA1 LEU 92 HG 0.05 0.00 -0.16 -0.04 1.64 1.50 2c1dA1 LEU 92 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 2c1dA1 LEU 92 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2c1dA1 ASP 93 H 0.06 0.43 -0.14 -0.55 8.40 8.21 2c1dA1 ASP 93 HA 0.09 0.04 0.49 -0.75 4.63 4.49 2c1dA1 ASP 93 HB2 0.04 0.12 0.18 -0.04 2.71 3.02 2c1dA1 ASP 93 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 2c1dA1 LYS 94 H 0.12 0.47 -0.22 -0.55 8.42 8.24 2c1dA1 LYS 94 HA 0.11 0.03 0.40 -0.75 4.32 4.10 2c1dA1 LYS 94 HB2 0.14 0.10 0.15 -0.04 1.87 2.22 2c1dA1 LYS 94 HB3 0.14 -0.06 0.07 -0.04 1.79 1.90 2c1dA1 LYS 94 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.38 2c1dA1 LYS 94 HG3 0.04 0.13 0.05 -0.04 1.46 1.64 2c1dA1 LYS 94 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.55 2c1dA1 LYS 94 HD3 -0.17 -0.08 0.01 -0.04 1.68 1.40 2c1dA1 LYS 94 HE2 -0.11 -0.01 -0.04 -0.04 2.99 2.79 2c1dA1 LYS 94 HE3 -0.03 0.05 -0.07 -0.04 2.99 2.90 2c1dA1 TRP 95 H 0.35 0.50 -0.19 -0.55 7.97 8.07 2c1dA1 TRP 95 HA 0.12 -0.06 0.49 -0.75 4.62 4.42 2c1dA1 TRP 95 HB2 0.08 0.00 0.11 -0.04 3.23 3.38 2c1dA1 TRP 95 HB3 0.06 0.17 0.19 -0.04 3.23 3.60 2c1dA1 TRP 95 HD1 0.04 0.04 -0.22 -0.04 7.22 7.05 2c1dA1 TRP 95 HE1 0.05 0.43 -0.05 -0.04 10.20 10.60 2c1dA1 TRP 95 HE3 0.07 -0.01 -0.00 -0.04 7.59 7.60 2c1dA1 TRP 95 HZ2 0.08 0.31 -0.54 -0.04 7.44 7.26 2c1dA1 TRP 95 HZ3 -0.06 -0.03 -0.04 -0.04 7.13 6.95 2c1dA1 TRP 95 HH2 -0.18 0.02 -0.11 -0.04 7.19 6.89 2c1dA1 ASN 96 H 0.26 0.43 -0.27 -0.55 8.53 8.41 2c1dA1 ASN 96 HA 0.07 -0.02 0.63 -0.75 4.76 4.68 2c1dA1 ASN 96 HB2 0.14 0.11 0.12 -0.04 2.88 3.21 2c1dA1 ASN 96 HB3 0.10 -0.06 0.10 -0.04 2.79 2.89 2c1dA1 ASN 96 HD21 0.17 -0.08 -0.02 -0.04 7.03 7.06 2c1dA1 ASN 96 HD22 0.14 0.03 -0.04 -0.04 7.74 7.83 2c1dA1 ALA 97 H 0.09 0.25 -0.35 -0.55 8.40 7.84 2c1dA1 ALA 97 HA 0.04 0.04 0.50 -0.75 4.34 4.17 2c1dA1 ALA 97 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 2c1dA1 ALA 98 H 0.02 0.14 0.11 -0.55 8.40 8.13 2c1dA1 ALA 98 HA -0.00 0.15 0.19 -0.75 4.34 3.92 2c1dA1 ALA 98 HB3 0.00 -0.01 0.16 -0.04 1.41 1.53 2c1dA1 MET 99 H 0.04 0.49 0.11 -0.55 8.47 8.56 2c1dA1 MET 99 HA 0.05 0.17 0.62 -0.75 4.52 4.60 2c1dA1 MET 99 HB2 0.13 -0.06 0.11 -0.04 2.15 2.30 2c1dA1 MET 99 HB3 0.09 -0.06 -0.09 -0.04 2.03 1.94 2c1dA1 MET 99 HG2 0.12 0.20 0.10 -0.04 2.63 3.02 2c1dA1 MET 99 HG3 0.24 -0.06 -0.07 -0.04 2.56 2.62 2c1dA1 MET 99 HE3 0.14 -0.03 -0.01 -0.04 2.10 2.17 2c1dA1 GLY 100 H 0.01 0.45 -0.09 -0.55 8.43 8.25 2c1dA1 GLY 100 HA2 0.01 0.18 0.54 -0.51 4.01 4.23 2c1dA1 GLY 100 HA3 -0.01 -0.11 0.38 -0.51 4.01 3.76 2c1dA1 VAL 101 H -0.00 0.60 0.24 -0.55 8.24 8.53 2c1dA1 VAL 101 HA 0.01 0.11 0.43 -0.75 4.13 3.92 2c1dA1 VAL 101 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 2c1dA1 VAL 101 HG13 0.01 0.03 0.09 -0.04 0.97 1.05 2c1dA1 VAL 101 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 2c1dA1 ASN 102 H -0.01 0.06 -0.14 -0.55 8.53 7.89 2c1dA1 ASN 102 HA -0.01 0.25 0.84 -0.75 4.76 5.09 2c1dA1 ASN 102 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.83 2c1dA1 ASN 102 HB3 -0.01 0.03 0.15 -0.04 2.79 2.92 2c1dA1 ASN 102 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.94 2c1dA1 ASN 102 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 2c1dA1 GLY 103 H -0.00 0.52 -0.64 -0.55 8.43 7.76 2c1dA1 GLY 103 HA2 0.00 0.22 0.16 -0.51 4.01 3.88 2c1dA1 GLY 103 HA3 -0.01 0.08 0.43 -0.51 4.01 4.01 2c1dA1 GLU 104 H -0.02 -0.07 -0.29 -0.55 8.60 7.67 2c1dA1 GLU 104 HA -0.05 0.10 0.42 -0.75 4.29 4.01 2c1dA1 GLU 104 HB2 -0.05 -0.11 0.08 -0.04 2.09 1.97 2c1dA1 GLU 104 HB3 -0.08 0.09 -0.01 -0.04 1.99 1.95 2c1dA1 GLU 104 HG2 -0.06 0.12 0.03 -0.04 2.34 2.39 2c1dA1 GLU 104 HG3 -0.04 0.05 -0.08 -0.04 2.34 2.22 2c1dA1 SER 105 H -0.09 0.14 0.19 -0.55 8.46 8.17 2c1dA1 SER 105 HA -0.08 0.24 0.72 -0.75 4.49 4.62 2c1dA1 SER 105 HB2 -0.10 0.15 -0.13 -0.04 3.95 3.82 2c1dA1 SER 105 HB3 -0.05 0.07 -0.42 -0.04 3.93 3.50 2c1dA1 CYS 106 H -0.27 0.36 0.19 -0.55 8.50 8.23 2c1dA1 CYS 106 HA -0.40 0.02 0.47 -0.75 4.58 3.92 2c1dA1 CYS 106 HB2 -1.65 0.16 0.24 -0.04 2.97 1.68 2c1dA1 CYS 106 HB3 -1.76 -0.03 0.06 -0.04 2.97 1.20 2c1dA1 ALA 107 H -0.61 0.45 -0.04 -0.55 8.40 7.66 2c1dA1 ALA 107 HA -0.20 0.23 0.24 -0.75 4.34 3.85 2c1dA1 ALA 107 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.33 2c1dA1 SER 108 H -0.18 0.12 -0.48 -0.55 8.46 7.36 2c1dA1 SER 108 HA -0.06 0.05 0.39 -0.75 4.49 4.12 2c1dA1 SER 108 HB2 -0.07 0.03 0.10 -0.04 3.95 3.97 2c1dA1 SER 108 HB3 -0.07 -0.05 0.13 -0.04 3.93 3.90 2c1dA1 CYS 109 H -0.23 0.33 -0.25 -0.55 8.50 7.80 2c1dA1 CYS 109 HA -0.15 0.19 0.96 -0.75 4.58 4.83 2c1dA1 CYS 109 HB2 -0.47 0.04 0.09 -0.04 2.97 2.60 2c1dA1 CYS 109 HB3 -0.40 -0.03 0.00 -0.04 2.97 2.50 2c1dA1 HIS 110 H -0.17 0.49 0.15 -0.55 8.41 8.33 2c1dA1 HIS 110 HA 0.06 0.14 0.64 -0.75 4.63 4.71 2c1dA1 HIS 110 HB2 -0.09 0.06 -0.10 -0.04 3.26 3.10 2c1dA1 HIS 110 HB3 0.38 -0.03 0.01 -0.04 3.20 3.52 2c1dA1 HIS 110 HD2 -0.37 -0.02 0.02 -0.04 6.97 6.56 2c1dA1 HIS 110 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.61 2c1dA1 GLN 111 H 0.07 0.36 -0.18 -0.55 8.47 8.17 2c1dA1 GLN 111 HA 0.15 0.10 0.31 -0.75 4.36 4.16 2c1dA1 GLN 111 HB2 0.14 0.18 0.10 -0.04 2.15 2.52 2c1dA1 GLN 111 HB3 0.12 -0.19 0.22 -0.04 2.02 2.13 2c1dA1 GLN 111 HG2 0.06 -0.06 -0.01 -0.04 2.40 2.35 2c1dA1 GLN 111 HG3 0.05 0.12 -0.05 -0.04 2.39 2.48 2c1dA1 GLN 111 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 2c1dA1 GLN 111 HE22 0.04 -0.05 -0.03 -0.04 7.69 7.61 2c1dA1 GLY 112 H 0.17 0.06 0.16 -0.55 8.43 8.27 2c1dA1 GLY 112 HA2 0.22 0.08 0.41 -0.51 4.01 4.21 2c1dA1 GLY 112 HA3 0.08 -0.03 0.35 -0.51 4.01 3.90 2c1dA1 PRO 113 HA -1.22 0.14 0.43 -0.51 4.44 3.28 2c1dA1 PRO 113 HB2 -0.67 0.07 -0.05 -0.04 2.28 1.58 2c1dA1 PRO 113 HB3 -1.74 0.03 0.05 -0.04 2.02 0.32 2c1dA1 PRO 113 HG2 -0.32 0.04 0.00 -0.04 2.03 1.71 2c1dA1 PRO 113 HG3 -0.46 0.05 0.04 -0.04 2.03 1.62 2c1dA1 PRO 113 HD2 -0.15 0.07 0.21 -0.04 3.68 3.76 2c1dA1 PRO 113 HD3 -0.33 0.18 0.17 -0.04 3.65 3.63 2c1dA1 GLU 114 H -0.14 0.10 -0.27 -0.55 8.60 7.74 2c1dA1 GLU 114 HA -0.11 0.10 0.48 -0.75 4.29 4.02 2c1dA1 GLU 114 HB2 -0.04 0.05 0.11 -0.04 2.09 2.17 2c1dA1 GLU 114 HB3 -0.07 0.00 0.08 -0.04 1.99 1.96 2c1dA1 GLU 114 HG2 -0.00 0.09 -0.23 -0.04 2.34 2.16 2c1dA1 GLU 114 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 2c1dA1 SER 115 H 0.00 0.41 -0.60 -0.55 8.46 7.72 2c1dA1 SER 115 HA 0.04 0.02 0.46 -0.75 4.49 4.26 2c1dA1 SER 115 HB2 0.17 -0.09 0.09 -0.04 3.95 4.08 2c1dA1 SER 115 HB3 0.18 0.18 0.15 -0.04 3.93 4.40 2c1dA1 MET 116 H -0.09 0.54 -0.32 -0.55 8.47 8.04 2c1dA1 MET 116 HA -0.04 0.16 0.75 -0.75 4.52 4.63 2c1dA1 MET 116 HB2 -0.13 0.15 0.11 -0.04 2.15 2.23 2c1dA1 MET 116 HB3 -0.06 -0.14 0.16 -0.04 2.03 1.95 2c1dA1 MET 116 HG2 0.01 0.03 -0.08 -0.04 2.63 2.54 2c1dA1 MET 116 HG3 0.01 -0.08 -0.01 -0.04 2.56 2.44 2c1dA1 MET 116 HE3 -0.43 -0.00 -0.11 -0.04 2.10 1.53 2c1dA1 ALA 117 H -0.04 0.48 -0.41 -0.55 8.40 7.88 2c1dA1 ALA 117 HA -0.04 0.15 0.42 -0.75 4.34 4.11 2c1dA1 ALA 117 HB3 -0.03 0.00 0.16 -0.04 1.41 1.50 2c1dA1 GLY 118 H -0.02 0.31 0.13 -0.55 8.43 8.29 2c1dA1 GLY 118 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 2c1dA1 GLY 118 HA3 -0.01 0.14 0.38 -0.51 4.01 4.01 2c1dA1 LEU 119 H -0.02 0.55 -0.56 -0.55 8.37 7.80 2c1dA1 LEU 119 HA 0.00 0.05 0.16 -0.75 4.35 3.81 2c1dA1 LEU 119 HB2 -0.04 0.12 0.02 -0.04 1.64 1.69 2c1dA1 LEU 119 HB3 -0.01 0.02 0.09 -0.04 1.64 1.70 2c1dA1 LEU 119 HG 0.05 -0.07 -0.26 -0.04 1.64 1.32 2c1dA1 LEU 119 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2c1dA1 LEU 119 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.70 2c1dA1 ARG 120 H 0.01 0.21 -0.12 -0.55 8.46 8.00 2c1dA1 ARG 120 HA 0.04 -0.04 0.34 -0.75 4.34 3.93 2c1dA1 ARG 120 HB2 0.02 -0.05 -0.03 -0.04 1.90 1.81 2c1dA1 ARG 120 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 2c1dA1 ARG 120 HG2 0.02 0.09 0.04 -0.04 1.67 1.78 2c1dA1 ARG 120 HG3 0.03 0.05 -0.33 -0.04 1.67 1.38 2c1dA1 ARG 120 HD2 0.05 -0.10 0.07 -0.04 3.22 3.20 2c1dA1 ARG 120 HD3 0.05 -0.06 0.06 -0.04 3.22 3.23 2c1dA1 ALA 121 H 0.01 0.11 -0.44 -0.55 8.40 7.54 2c1dA1 ALA 121 HA 0.02 0.03 0.36 -0.75 4.34 3.99 2c1dA1 ALA 121 HB3 0.01 0.10 0.00 -0.04 1.41 1.48 2c1dA1 VAL 122 H 0.03 0.41 -0.31 -0.55 8.24 7.81 2c1dA1 VAL 122 HA 0.03 0.17 0.62 -0.75 4.13 4.19 2c1dA1 VAL 122 HB 0.02 -0.10 0.18 -0.04 2.12 2.19 2c1dA1 VAL 122 HG13 0.01 0.04 -0.04 -0.04 0.97 0.95 2c1dA1 VAL 122 HG23 0.02 0.01 -0.03 -0.04 0.95 0.90 2c1dA1 MET 123 H 0.05 0.37 -0.26 -0.55 8.47 8.08 2c1dA1 MET 123 HA 0.06 -0.01 0.54 -0.75 4.52 4.36 2c1dA1 MET 123 HB2 0.06 0.15 0.11 -0.04 2.15 2.43 2c1dA1 MET 123 HB3 0.07 -0.20 0.02 -0.04 2.03 1.88 2c1dA1 MET 123 HG2 0.09 0.30 -0.20 -0.04 2.63 2.79 2c1dA1 MET 123 HG3 0.12 -0.13 -0.20 -0.04 2.56 2.31 2c1dA1 MET 123 HE3 0.07 -0.04 -0.28 -0.04 2.10 1.81 2c1dA1 PRO 124 HA 0.03 -0.00 0.49 -0.51 4.44 4.45 2c1dA1 PRO 124 HB2 0.02 0.02 -0.13 -0.04 2.28 2.15 2c1dA1 PRO 124 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2c1dA1 PRO 124 HG2 0.07 -0.01 -0.32 -0.04 2.03 1.73 2c1dA1 PRO 124 HG3 0.04 -0.16 0.00 -0.04 2.03 1.88 2c1dA1 PRO 124 HD2 0.07 0.17 0.28 -0.04 3.68 4.15 2c1dA1 PRO 124 HD3 0.05 0.08 0.05 -0.04 3.65 3.80 2c1dA1 ARG 125 H -0.02 0.36 0.31 -0.55 8.46 8.57 2c1dA1 ARG 125 HA -0.01 0.17 0.76 -0.75 4.34 4.51 2c1dA1 ARG 125 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 2c1dA1 ARG 125 HB3 0.04 0.38 -0.14 -0.04 1.80 2.04 2c1dA1 ARG 125 HG2 0.10 -0.12 -0.07 -0.04 1.67 1.53 2c1dA1 ARG 125 HG3 0.06 -0.02 -0.57 -0.04 1.67 1.10 2c1dA1 ARG 125 HD2 0.04 0.04 -0.07 -0.04 3.22 3.19 2c1dA1 ARG 125 HD3 0.08 0.12 -0.16 -0.04 3.22 3.22 2c1dA1 VAL 126 H -0.03 0.19 0.10 -0.55 8.24 7.94 2c1dA1 VAL 126 HA -0.13 0.13 0.46 -0.75 4.13 3.85 2c1dA1 VAL 126 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 2c1dA1 VAL 126 HG13 0.01 0.05 -0.32 -0.04 0.97 0.68 2c1dA1 VAL 126 HG23 -0.09 -0.01 -0.23 -0.04 0.95 0.58 2c1dA1 ASP 127 H -0.04 0.62 0.16 -0.55 8.40 8.60 2c1dA1 ASP 127 HA 0.07 0.09 0.42 -0.75 4.63 4.45 2c1dA1 ASP 127 HB2 0.05 0.14 0.13 -0.04 2.71 2.99 2c1dA1 ASP 127 HB3 0.04 -0.21 0.14 -0.04 2.70 2.63 2c1dA1 GLU 128 H -0.08 0.16 0.18 -0.55 8.60 8.32 2c1dA1 GLU 128 HA -0.06 0.15 0.27 -0.75 4.29 3.90 2c1dA1 GLU 128 HB2 -0.15 0.05 0.09 -0.04 2.09 2.03 2c1dA1 GLU 128 HB3 -0.12 0.05 0.12 -0.04 1.99 2.01 2c1dA1 GLU 128 HG2 -0.37 -0.05 0.09 -0.04 2.34 1.97 2c1dA1 GLU 128 HG3 -1.14 0.01 -0.12 -0.04 2.34 1.04 2c1dA1 HIS 129 H -0.08 -0.07 -0.18 -0.55 8.41 7.54 2c1dA1 HIS 129 HA 0.03 0.26 0.81 -0.75 4.63 4.96 2c1dA1 HIS 129 HB2 0.04 -0.06 0.02 -0.04 3.26 3.23 2c1dA1 HIS 129 HB3 0.03 0.06 0.01 -0.04 3.20 3.25 2c1dA1 HIS 129 HD2 0.04 -0.01 -0.00 -0.04 6.97 6.95 2c1dA1 HIS 129 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 2c1dA1 THR 130 H 0.11 -0.05 -0.06 -0.55 8.28 7.73 2c1dA1 THR 130 HA 0.07 0.26 0.69 -0.75 4.39 4.66 2c1dA1 THR 130 HB 0.04 0.05 0.08 -0.04 4.32 4.46 2c1dA1 THR 130 HG23 0.09 0.01 -0.04 -0.04 1.22 1.23 2c1dA1 GLY 131 H 0.04 0.31 -0.22 -0.55 8.43 8.01 2c1dA1 GLY 131 HA2 0.03 0.12 0.20 -0.51 4.01 3.85 2c1dA1 GLY 131 HA3 0.04 0.09 0.49 -0.51 4.01 4.12 2c1dA1 LYS 132 H 0.01 -0.05 -0.34 -0.55 8.42 7.49 2c1dA1 LYS 132 HA 0.02 0.16 0.68 -0.75 4.32 4.42 2c1dA1 LYS 132 HB2 -0.03 -0.09 -0.03 -0.04 1.87 1.68 2c1dA1 LYS 132 HB3 -0.03 0.08 -0.00 -0.04 1.79 1.80 2c1dA1 LYS 132 HG2 0.03 0.08 -0.10 -0.04 1.46 1.43 2c1dA1 LYS 132 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.33 2c1dA1 LYS 132 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 2c1dA1 LYS 132 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 2c1dA1 LYS 132 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2c1dA1 LYS 132 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2c1dA1 LEU 133 H -0.23 0.14 0.13 -0.55 8.37 7.87 2c1dA1 LEU 133 HA -0.31 0.15 0.57 -0.75 4.35 4.01 2c1dA1 LEU 133 HB2 -1.31 0.04 0.05 -0.04 1.64 0.38 2c1dA1 LEU 133 HB3 -0.30 -0.06 0.06 -0.04 1.64 1.30 2c1dA1 LEU 133 HG -0.15 -0.06 -0.43 -0.04 1.64 0.95 2c1dA1 LEU 133 HD13 -0.23 0.04 -0.25 -0.04 0.93 0.45 2c1dA1 LEU 133 HD23 -0.06 0.02 -0.26 -0.04 0.89 0.54 2c1dA1 MET 134 H -0.17 0.73 0.31 -0.55 8.47 8.79 2c1dA1 MET 134 HA -0.20 0.09 0.93 -0.75 4.52 4.58 2c1dA1 MET 134 HB2 -0.47 0.03 0.12 -0.04 2.15 1.79 2c1dA1 MET 134 HB3 -0.79 -0.01 0.02 -0.04 2.03 1.21 2c1dA1 MET 134 HG2 -0.21 0.16 -0.31 -0.04 2.63 2.22 2c1dA1 MET 134 HG3 -0.47 -0.05 -0.04 -0.04 2.56 1.96 2c1dA1 MET 134 HE3 -0.32 -0.00 -0.19 -0.04 2.10 1.55 2c1dA1 ILE 135 H -0.09 0.11 0.13 -0.55 8.25 7.85 2c1dA1 ILE 135 HA -0.02 0.26 0.72 -0.75 4.18 4.39 2c1dA1 ILE 135 HB 0.01 -0.06 0.17 -0.04 1.89 1.97 2c1dA1 ILE 135 HG12 -0.01 0.09 0.07 -0.04 1.49 1.59 2c1dA1 ILE 135 HG13 0.01 -0.27 -0.14 -0.04 1.21 0.76 2c1dA1 ILE 135 HG23 0.02 0.05 0.02 -0.04 0.93 0.98 2c1dA1 ILE 135 HD13 0.04 0.03 -0.00 -0.04 0.88 0.91 2c1dA1 MET 136 H 0.04 0.23 0.12 -0.55 8.47 8.31 2c1dA1 MET 136 HA 0.16 0.14 0.19 -0.75 4.52 4.26 2c1dA1 MET 136 HB2 0.09 0.12 0.10 -0.04 2.15 2.41 2c1dA1 MET 136 HB3 0.08 -0.04 0.08 -0.04 2.03 2.11 2c1dA1 MET 136 HG2 0.10 0.09 -0.01 -0.04 2.63 2.76 2c1dA1 MET 136 HG3 0.13 -0.06 -0.08 -0.04 2.56 2.51 2c1dA1 MET 136 HE3 0.08 0.02 -0.14 -0.04 2.10 2.02 2c1dA1 GLU 137 H 0.05 0.05 -0.14 -0.55 8.60 8.01 2c1dA1 GLU 137 HA 0.10 0.10 0.37 -0.75 4.29 4.11 2c1dA1 GLU 137 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 2c1dA1 GLU 137 HB3 0.07 0.07 -0.01 -0.04 1.99 2.07 2c1dA1 GLU 137 HG2 0.07 0.08 0.06 -0.04 2.34 2.52 2c1dA1 GLU 137 HG3 0.09 0.06 0.04 -0.04 2.34 2.49 2c1dA1 ASP 138 H -0.03 0.20 -0.36 -0.55 8.40 7.67 2c1dA1 ASP 138 HA -0.01 0.07 0.49 -0.75 4.63 4.42 2c1dA1 ASP 138 HB2 -0.21 0.11 0.15 -0.04 2.71 2.72 2c1dA1 ASP 138 HB3 -0.11 0.05 0.02 -0.04 2.70 2.62 2c1dA1 TYR 139 H -0.03 0.30 -0.09 -0.55 8.29 7.91 2c1dA1 TYR 139 HA 0.01 0.06 0.53 -0.75 4.56 4.40 2c1dA1 TYR 139 HB2 0.03 0.08 0.13 -0.04 3.06 3.26 2c1dA1 TYR 139 HB3 0.02 0.03 -0.04 -0.04 2.98 2.95 2c1dA1 TYR 139 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 2c1dA1 TYR 139 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 2c1dA1 VAL 140 H 0.13 0.48 -0.11 -0.55 8.24 8.19 2c1dA1 VAL 140 HA 0.04 0.07 0.33 -0.75 4.13 3.82 2c1dA1 VAL 140 HB 0.11 0.02 0.13 -0.04 2.12 2.33 2c1dA1 VAL 140 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 2c1dA1 VAL 140 HG23 0.16 0.04 -0.04 -0.04 0.95 1.08 2c1dA1 ASN 141 H 0.01 0.56 -0.13 -0.55 8.53 8.42 2c1dA1 ASN 141 HA -0.21 -0.03 0.33 -0.75 4.76 4.09 2c1dA1 ASN 141 HB2 -0.00 0.17 0.16 -0.04 2.88 3.17 2c1dA1 ASN 141 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.72 2c1dA1 ASN 141 HD21 0.12 0.50 0.02 -0.04 7.03 7.63 2c1dA1 ASN 141 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 2c1dA1 ALA 142 H 0.01 0.46 -0.32 -0.55 8.40 8.00 2c1dA1 ALA 142 HA -0.02 0.01 0.56 -0.75 4.34 4.14 2c1dA1 ALA 142 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 2c1dA1 CYS 143 H -0.02 0.48 -0.13 -0.55 8.50 8.28 2c1dA1 CYS 143 HA -0.05 0.05 0.43 -0.75 4.58 4.26 2c1dA1 CYS 143 HB2 -0.05 0.11 0.16 -0.04 2.97 3.14 2c1dA1 CYS 143 HB3 -0.06 -0.01 -0.04 -0.04 2.97 2.82 2c1dA1 VAL 144 H -0.25 0.57 0.01 -0.55 8.24 8.02 2c1dA1 VAL 144 HA -0.33 0.02 0.29 -0.75 4.13 3.36 2c1dA1 VAL 144 HB -0.44 -0.01 0.08 -0.04 2.12 1.71 2c1dA1 VAL 144 HG13 -0.70 -0.00 -0.23 -0.04 0.97 -0.01 2c1dA1 VAL 144 HG23 -1.23 0.06 -0.04 -0.04 0.95 -0.30 2c1dA1 THR 145 H -0.13 0.52 -0.29 -0.55 8.28 7.83 2c1dA1 THR 145 HA -0.08 0.30 0.54 -0.75 4.39 4.40 2c1dA1 THR 145 HB -0.04 -0.03 0.01 -0.04 4.32 4.22 2c1dA1 THR 145 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.12 2c1dA1 GLU 146 H -0.05 0.51 0.11 -0.55 8.60 8.63 2c1dA1 GLU 146 HA -0.03 0.08 0.54 -0.75 4.29 4.12 2c1dA1 GLU 146 HB2 -0.03 0.12 0.12 -0.04 2.09 2.26 2c1dA1 GLU 146 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 2c1dA1 GLU 146 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 2c1dA1 GLU 146 HG3 -0.02 0.06 0.19 -0.04 2.34 2.52 2c1dA1 ARG 147 H -0.07 0.45 -0.10 -0.55 8.46 8.18 2c1dA1 ARG 147 HA -0.05 0.22 0.92 -0.75 4.34 4.67 2c1dA1 ARG 147 HB2 -0.07 0.08 0.06 -0.04 1.90 1.93 2c1dA1 ARG 147 HB3 -0.08 -0.03 0.05 -0.04 1.80 1.71 2c1dA1 ARG 147 HG2 -0.05 0.05 -0.13 -0.04 1.67 1.50 2c1dA1 ARG 147 HG3 -0.04 -0.05 -0.17 -0.04 1.67 1.36 2c1dA1 ARG 147 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.05 2c1dA1 ARG 147 HD3 -0.07 0.02 -0.03 -0.04 3.22 3.09 2c1dA1 MET 148 H -0.08 0.22 -0.09 -0.55 8.47 7.98 2c1dA1 MET 148 HA -0.05 0.13 0.91 -0.75 4.52 4.75 2c1dA1 MET 148 HB2 -0.12 0.18 0.10 -0.04 2.15 2.27 2c1dA1 MET 148 HB3 -0.05 -0.10 0.12 -0.04 2.03 1.95 2c1dA1 MET 148 HG2 -0.09 0.01 -0.25 -0.04 2.63 2.26 2c1dA1 MET 148 HG3 -0.11 0.03 -0.46 -0.04 2.56 1.97 2c1dA1 MET 148 HE3 -0.04 -0.03 -0.25 -0.04 2.10 1.74 2c1dA1 GLY 149 H -0.05 0.17 -0.14 -0.55 8.43 7.86 2c1dA1 GLY 149 HA2 -0.03 0.16 0.31 -0.51 4.01 3.94 2c1dA1 GLY 149 HA3 -0.02 -0.04 0.35 -0.51 4.01 3.79 2c1dA1 LEU 150 H -0.06 0.42 -0.01 -0.55 8.37 8.17 2c1dA1 LEU 150 HA 0.02 0.13 0.85 -0.75 4.35 4.60 2c1dA1 LEU 150 HB2 -0.09 -0.00 -0.09 -0.04 1.64 1.42 2c1dA1 LEU 150 HB3 0.07 0.01 0.01 -0.04 1.64 1.70 2c1dA1 LEU 150 HG 0.00 0.08 -0.21 -0.04 1.64 1.46 2c1dA1 LEU 150 HD13 0.11 0.01 -0.12 -0.04 0.93 0.89 2c1dA1 LEU 150 HD23 0.07 0.05 -0.01 -0.04 0.89 0.96 2c1dA1 GLU 151 H 0.05 0.12 0.12 -0.55 8.60 8.34 2c1dA1 GLU 151 HA 0.02 0.02 0.54 -0.75 4.29 4.12 2c1dA1 GLU 151 HB2 0.05 0.03 0.12 -0.04 2.09 2.24 2c1dA1 GLU 151 HB3 0.09 -0.02 0.11 -0.04 1.99 2.13 2c1dA1 GLU 151 HG2 0.10 0.11 -0.18 -0.04 2.34 2.34 2c1dA1 GLU 151 HG3 0.06 -0.07 0.03 -0.04 2.34 2.32 2c1dA1 LYS 152 H 0.03 0.07 0.10 -0.55 8.42 8.06 2c1dA1 LYS 152 HA -0.06 0.03 0.29 -0.75 4.32 3.82 2c1dA1 LYS 152 HB2 0.01 -0.00 0.06 -0.04 1.87 1.90 2c1dA1 LYS 152 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 2c1dA1 LYS 152 HG2 0.05 -0.02 -0.01 -0.04 1.46 1.44 2c1dA1 LYS 152 HG3 0.08 -0.02 -0.37 -0.04 1.46 1.12 2c1dA1 LYS 152 HD2 0.03 0.02 -0.03 -0.04 1.69 1.66 2c1dA1 LYS 152 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.63 2c1dA1 LYS 152 HE2 0.06 -0.07 -0.09 -0.04 2.99 2.85 2c1dA1 LYS 152 HE3 0.08 0.20 -0.12 -0.04 2.99 3.11 2c1dA1 TRP 153 H 0.03 0.08 0.09 -0.55 7.97 7.62 2c1dA1 TRP 153 HA 0.02 0.11 0.68 -0.75 4.62 4.67 2c1dA1 TRP 153 HB2 0.03 -0.03 0.01 -0.04 3.23 3.21 2c1dA1 TRP 153 HB3 0.03 -0.07 -0.02 -0.04 3.23 3.13 2c1dA1 TRP 153 HD1 0.02 0.13 -0.15 -0.04 7.22 7.18 2c1dA1 TRP 153 HE1 0.02 0.09 -0.05 -0.04 10.20 10.22 2c1dA1 TRP 153 HE3 0.05 -0.07 -0.23 -0.04 7.59 7.30 2c1dA1 TRP 153 HZ2 0.03 0.09 -0.04 -0.04 7.44 7.47 2c1dA1 TRP 153 HZ3 0.08 0.03 -0.12 -0.04 7.13 7.08 2c1dA1 TRP 153 HH2 0.06 0.07 -0.06 -0.04 7.19 7.22 2c1dA1 GLY 154 H 0.16 0.13 0.14 -0.55 8.43 8.32 2c1dA1 GLY 154 HA2 0.10 0.12 0.47 -0.51 4.01 4.20 2c1dA1 GLY 154 HA3 0.08 0.02 0.32 -0.51 4.01 3.92 2c1dA1 VAL 155 H 0.09 0.20 0.14 -0.55 8.24 8.12 2c1dA1 VAL 155 HA 0.12 0.15 0.30 -0.75 4.13 3.94 2c1dA1 VAL 155 HB 0.08 -0.09 0.02 -0.04 2.12 2.09 2c1dA1 VAL 155 HG13 0.08 0.03 -0.01 -0.04 0.97 1.04 2c1dA1 VAL 155 HG23 0.09 0.02 -0.19 -0.04 0.95 0.82 2c1dA1 THR 156 H 0.06 0.06 -0.31 -0.55 8.28 7.53 2c1dA1 THR 156 HA 0.01 0.19 0.79 -0.75 4.39 4.63 2c1dA1 THR 156 HB -0.09 0.07 0.16 -0.04 4.32 4.42 2c1dA1 THR 156 HG23 0.12 -0.02 -0.13 -0.04 1.22 1.15 2c1dA1 SER 157 H 0.03 0.30 -0.33 -0.55 8.46 7.92 2c1dA1 SER 157 HA -0.05 0.16 0.58 -0.75 4.49 4.42 2c1dA1 SER 157 HB2 -0.12 -0.00 0.14 -0.04 3.95 3.93 2c1dA1 SER 157 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 2c1dA1 ASP 158 H -0.10 0.21 0.17 -0.55 8.40 8.13 2c1dA1 ASP 158 HA -0.10 0.10 0.46 -0.75 4.63 4.34 2c1dA1 ASP 158 HB2 -0.10 -0.00 0.16 -0.04 2.71 2.72 2c1dA1 ASP 158 HB3 -0.07 0.07 0.00 -0.04 2.70 2.66 2c1dA1 ASN 159 H -0.32 0.09 -0.13 -0.55 8.53 7.63 2c1dA1 ASN 159 HA -0.40 0.13 0.36 -0.75 4.76 4.10 2c1dA1 ASN 159 HB2 -1.21 -0.09 0.05 -0.04 2.88 1.58 2c1dA1 ASN 159 HB3 -2.71 0.08 -0.05 -0.04 2.79 0.07 2c1dA1 ASN 159 HD21 -0.42 0.08 0.00 -0.04 7.03 6.65 2c1dA1 ASN 159 HD22 -1.40 -0.00 0.00 -0.04 7.74 6.30 2c1dA1 MET 160 H -0.11 0.04 -0.41 -0.55 8.47 7.45 2c1dA1 MET 160 HA 0.33 0.06 0.43 -0.75 4.52 4.59 2c1dA1 MET 160 HB2 0.25 0.03 -0.03 -0.04 2.15 2.37 2c1dA1 MET 160 HB3 0.09 0.09 -0.08 -0.04 2.03 2.08 2c1dA1 MET 160 HG2 0.15 0.01 -0.01 -0.04 2.63 2.74 2c1dA1 MET 160 HG3 0.13 -0.04 -0.16 -0.04 2.56 2.45 2c1dA1 MET 160 HE3 0.21 0.00 -0.07 -0.04 2.10 2.21 2c1dA1 LYS 161 H -0.01 0.67 -0.11 -0.55 8.42 8.41 2c1dA1 LYS 161 HA 0.04 -0.02 0.30 -0.75 4.32 3.88 2c1dA1 LYS 161 HB2 -0.07 0.06 0.02 -0.04 1.87 1.84 2c1dA1 LYS 161 HB3 -0.05 -0.06 -0.10 -0.04 1.79 1.54 2c1dA1 LYS 161 HG2 -0.01 -0.13 -0.10 -0.04 1.46 1.18 2c1dA1 LYS 161 HG3 -0.04 0.23 -0.23 -0.04 1.46 1.38 2c1dA1 LYS 161 HD2 -0.10 -0.06 -0.32 -0.04 1.69 1.17 2c1dA1 LYS 161 HD3 -0.11 -0.04 -0.04 -0.04 1.68 1.45 2c1dA1 LYS 161 HE2 -0.12 -0.02 -0.24 -0.04 2.99 2.56 2c1dA1 LYS 161 HE3 -0.18 -0.10 -0.07 -0.04 2.99 2.60 2c1dA1 ASP 162 H 0.00 0.63 -0.15 -0.55 8.40 8.33 2c1dA1 ASP 162 HA 0.10 0.03 0.36 -0.75 4.63 4.37 2c1dA1 ASP 162 HB2 0.03 0.07 0.04 -0.04 2.71 2.81 2c1dA1 ASP 162 HB3 0.09 -0.01 0.01 -0.04 2.70 2.75 2c1dA1 MET 163 H 0.12 0.43 -0.24 -0.55 8.47 8.22 2c1dA1 MET 163 HA 0.19 0.06 0.50 -0.75 4.52 4.52 2c1dA1 MET 163 HB2 0.39 0.17 0.16 -0.04 2.15 2.82 2c1dA1 MET 163 HB3 0.32 -0.02 0.11 -0.04 2.03 2.41 2c1dA1 MET 163 HG2 0.41 -0.02 -0.01 -0.04 2.63 2.96 2c1dA1 MET 163 HG3 0.29 -0.05 -0.07 -0.04 2.56 2.69 2c1dA1 MET 163 HE3 0.46 0.00 -0.11 -0.04 2.10 2.41 2c1dA1 LEU 164 H 0.13 0.66 -0.06 -0.55 8.37 8.55 2c1dA1 LEU 164 HA 0.10 -0.01 0.40 -0.75 4.35 4.08 2c1dA1 LEU 164 HB2 0.08 0.10 0.08 -0.04 1.64 1.86 2c1dA1 LEU 164 HB3 0.08 -0.02 0.02 -0.04 1.64 1.67 2c1dA1 LEU 164 HG 0.10 0.22 -0.03 -0.04 1.64 1.89 2c1dA1 LEU 164 HD13 0.07 -0.05 0.00 -0.04 0.93 0.91 2c1dA1 LEU 164 HD23 0.13 -0.04 -0.10 -0.04 0.89 0.84 2c1dA1 SER 165 H 0.07 0.44 -0.36 -0.55 8.46 8.06 2c1dA1 SER 165 HA 0.05 0.09 0.44 -0.75 4.49 4.32 2c1dA1 SER 165 HB2 0.08 0.19 0.09 -0.04 3.95 4.27 2c1dA1 SER 165 HB3 0.07 -0.07 -0.10 -0.04 3.93 3.79 2c1dA1 LEU 166 H 0.05 0.56 -0.05 -0.55 8.37 8.38 2c1dA1 LEU 166 HA -0.04 -0.00 0.39 -0.75 4.35 3.94 2c1dA1 LEU 166 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 2c1dA1 LEU 166 HB3 0.02 0.11 0.17 -0.04 1.64 1.89 2c1dA1 LEU 166 HG -0.29 -0.00 -0.24 -0.04 1.64 1.06 2c1dA1 LEU 166 HD13 -0.16 -0.00 -0.01 -0.04 0.93 0.72 2c1dA1 LEU 166 HD23 -0.20 -0.01 -0.20 -0.04 0.89 0.44 2c1dA1 ILE 167 H 0.02 0.56 -0.14 -0.55 8.25 8.14 2c1dA1 ILE 167 HA -0.10 0.06 0.34 -0.75 4.18 3.72 2c1dA1 ILE 167 HB 0.05 0.01 0.12 -0.04 1.89 2.03 2c1dA1 ILE 167 HG12 -0.01 0.01 0.01 -0.04 1.49 1.46 2c1dA1 ILE 167 HG13 0.03 0.05 0.03 -0.04 1.21 1.28 2c1dA1 ILE 167 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2c1dA1 ILE 167 HD13 0.16 -0.03 -0.09 -0.04 0.88 0.88 2c1dA1 SER 168 H 0.02 0.61 -0.18 -0.55 8.46 8.37 2c1dA1 SER 168 HA 0.01 -0.10 0.34 -0.75 4.49 3.99 2c1dA1 SER 168 HB2 0.04 -0.08 0.23 -0.04 3.95 4.10 2c1dA1 SER 168 HB3 0.02 0.12 0.22 -0.04 3.93 4.25 2c1dA1 LEU 169 H -0.02 0.49 -0.30 -0.55 8.37 7.99 2c1dA1 LEU 169 HA -0.03 -0.03 0.35 -0.75 4.35 3.89 2c1dA1 LEU 169 HB2 -0.03 0.05 0.07 -0.04 1.64 1.69 2c1dA1 LEU 169 HB3 -0.06 0.16 0.03 -0.04 1.64 1.72 2c1dA1 LEU 169 HG -0.05 0.00 -0.05 -0.04 1.64 1.50 2c1dA1 LEU 169 HD13 -0.03 -0.02 0.06 -0.04 0.93 0.90 2c1dA1 LEU 169 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 2c1dA1 GLN 170 H -0.06 0.48 -0.47 -0.55 8.47 7.87 2c1dA1 GLN 170 HA -0.07 0.05 0.46 -0.75 4.36 4.05 2c1dA1 GLN 170 HB2 -0.08 0.13 -0.10 -0.04 2.15 2.06 2c1dA1 GLN 170 HB3 -0.09 -0.10 -0.02 -0.04 2.02 1.77 2c1dA1 GLN 170 HG2 -0.15 0.21 0.07 -0.04 2.40 2.49 2c1dA1 GLN 170 HG3 -0.21 0.15 -0.14 -0.04 2.39 2.15 2c1dA1 GLN 170 HE21 -0.15 -0.09 -0.12 -0.04 6.97 6.57 2c1dA1 GLN 170 HE22 -0.16 0.40 -0.02 -0.04 7.69 7.86 2c1dA1 SER 171 H -0.03 0.50 -0.38 -0.55 8.46 8.01 2c1dA1 SER 171 HA -0.02 0.14 0.89 -0.75 4.49 4.74 2c1dA1 SER 171 HB2 -0.00 0.15 0.03 -0.04 3.95 4.08 2c1dA1 SER 171 HB3 -0.01 0.02 0.12 -0.04 3.93 4.03 2c1dA1 ARG 172 H -0.03 0.34 -0.16 -0.55 8.46 8.06 2c1dA1 ARG 172 HA -0.03 0.11 0.25 -0.75 4.34 3.91 2c1dA1 ARG 172 HB2 -0.03 -0.10 0.03 -0.04 1.90 1.76 2c1dA1 ARG 172 HB3 -0.04 0.03 0.12 -0.04 1.80 1.87 2c1dA1 ARG 172 HG2 -0.05 -0.03 -0.24 -0.04 1.67 1.31 2c1dA1 ARG 172 HG3 -0.05 0.08 -0.18 -0.04 1.67 1.49 2c1dA1 ARG 172 HD2 -0.05 0.02 0.00 -0.04 3.22 3.15 2c1dA1 ARG 172 HD3 -0.04 -0.05 0.08 -0.04 3.22 3.17 2c1dA1 GLY 173 H -0.04 0.60 0.25 -0.55 8.43 8.70 2c1dA1 GLY 173 HA2 -0.04 0.02 0.43 -0.51 4.01 3.90 2c1dA1 GLY 173 HA3 -0.04 0.09 0.63 -0.51 4.01 4.18 2c1dA1 MET 174 H -0.02 0.54 -0.33 -0.55 8.47 8.11 2c1dA1 MET 174 HA -0.01 0.05 0.69 -0.75 4.52 4.49 2c1dA1 MET 174 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 2c1dA1 MET 174 HB3 -0.01 0.02 0.06 -0.04 2.03 2.06 2c1dA1 MET 174 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.56 2c1dA1 MET 174 HG3 -0.02 0.11 -0.12 -0.04 2.56 2.49 2c1dA1 MET 174 HE3 -0.02 0.01 0.04 -0.04 2.10 2.09 2c1dA1 ALA 175 H -0.01 0.09 0.15 -0.55 8.40 8.08 2c1dA1 ALA 175 HA -0.01 0.14 0.43 -0.75 4.34 4.15 2c1dA1 ALA 175 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 2c1dA1 VAL 176 H 0.01 0.65 0.33 -0.55 8.24 8.68 2c1dA1 VAL 176 HA 0.02 0.17 0.67 -0.75 4.13 4.25 2c1dA1 VAL 176 HB 0.03 0.05 0.16 -0.04 2.12 2.32 2c1dA1 VAL 176 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.77 2c1dA1 VAL 176 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.86 2c1dA1 ASN 177 H 0.03 0.69 0.14 -0.55 8.53 8.84 2c1dA1 ASN 177 HA 0.02 0.04 0.66 -0.75 4.76 4.74 2c1dA1 ASN 177 HB2 0.01 0.08 -0.29 -0.04 2.88 2.64 2c1dA1 ASN 177 HB3 0.01 0.01 0.07 -0.04 2.79 2.83 2c1dA1 ASN 177 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 2c1dA1 ASN 177 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2c1dA1 VAL 178 H 0.05 0.14 -0.00 -0.55 8.24 7.87 2c1dA1 VAL 178 HA 0.03 0.20 0.95 -0.75 4.13 4.56 2c1dA1 VAL 178 HB 0.06 0.20 -0.14 -0.04 2.12 2.20 2c1dA1 VAL 178 HG13 0.07 0.01 -0.22 -0.04 0.97 0.79 2c1dA1 VAL 178 HG23 0.11 0.02 -0.20 -0.04 0.95 0.84 2c1dA1 LYS 179 H 0.01 0.22 0.20 -0.55 8.42 8.29 2c1dA1 LYS 179 HA -0.04 0.01 0.57 -0.75 4.32 4.10 2c1dA1 LYS 179 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 2c1dA1 LYS 179 HB3 -0.01 0.02 0.20 -0.04 1.79 1.95 2c1dA1 LYS 179 HG2 -0.04 0.00 -0.13 -0.04 1.46 1.25 2c1dA1 LYS 179 HG3 -0.04 -0.07 0.05 -0.04 1.46 1.36 2c1dA1 LYS 179 HD2 -0.01 0.05 0.03 -0.04 1.69 1.71 2c1dA1 LYS 179 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2c1dA1 LYS 179 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2c1dA1 LYS 179 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2c1dA1 ILE 180 H -0.17 0.06 0.19 -0.55 8.25 7.79 2c1dA1 ILE 180 HA -0.22 0.25 0.89 -0.75 4.18 4.34 2c1dA1 ILE 180 HB -1.88 -0.03 0.07 -0.04 1.89 0.02 2c1dA1 ILE 180 HG12 -0.32 -0.01 0.05 -0.04 1.49 1.16 2c1dA1 ILE 180 HG13 -0.63 -0.03 -0.27 -0.04 1.21 0.24 2c1dA1 ILE 180 HG23 -0.18 0.07 -0.21 -0.04 0.93 0.58 2c1dA1 ILE 180 HD13 -0.75 0.01 -0.03 -0.04 0.88 0.06 2c1dA1 ASP 181 H -0.15 0.01 0.05 -0.55 8.40 7.77 2c1dA1 ASP 181 HA -0.16 0.24 0.81 -0.75 4.63 4.76 2c1dA1 ASP 181 HB2 -0.09 -0.05 0.18 -0.04 2.71 2.71 2c1dA1 ASP 181 HB3 -0.16 0.04 0.03 -0.04 2.70 2.57 2c1dA1 GLY 182 H -0.04 0.14 0.15 -0.55 8.43 8.12 2c1dA1 GLY 182 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 2c1dA1 GLY 182 HA3 -0.01 0.12 0.46 -0.51 4.01 4.08 2c1dA1 PRO 183 HA 0.07 0.08 0.42 -0.51 4.44 4.50 2c1dA1 PRO 183 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 2c1dA1 PRO 183 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 2c1dA1 PRO 183 HG2 0.03 0.09 0.07 -0.04 2.03 2.17 2c1dA1 PRO 183 HG3 0.03 0.04 0.08 -0.04 2.03 2.15 2c1dA1 PRO 183 HD2 0.01 0.16 0.23 -0.04 3.68 4.04 2c1dA1 PRO 183 HD3 0.01 0.08 0.24 -0.04 3.65 3.94 2c1dA1 ALA 184 H 0.05 0.34 -0.34 -0.55 8.40 7.91 2c1dA1 ALA 184 HA 0.22 -0.01 0.44 -0.75 4.34 4.24 2c1dA1 ALA 184 HB3 0.04 0.02 -0.13 -0.04 1.41 1.29 2c1dA1 ALA 185 H 0.06 0.43 -0.62 -0.55 8.40 7.73 2c1dA1 ALA 185 HA 0.08 0.21 0.22 -0.75 4.34 4.10 2c1dA1 ALA 185 HB3 0.00 -0.03 0.06 -0.04 1.41 1.41 2c1dA1 PRO 186 HA 0.05 0.08 0.48 -0.51 4.44 4.54 2c1dA1 PRO 186 HB2 -0.28 0.02 -0.03 -0.04 2.28 1.95 2c1dA1 PRO 186 HB3 -0.09 0.03 0.05 -0.04 2.02 1.97 2c1dA1 PRO 186 HG2 -0.06 0.08 0.04 -0.04 2.03 2.04 2c1dA1 PRO 186 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 2c1dA1 PRO 186 HD2 0.11 0.36 -0.24 -0.04 3.68 3.87 2c1dA1 PRO 186 HD3 0.05 0.15 -0.01 -0.04 3.65 3.81 2c1dA1 TYR 187 H 0.12 0.28 -0.17 -0.55 8.29 7.97 2c1dA1 TYR 187 HA 0.08 -0.00 0.51 -0.75 4.56 4.39 2c1dA1 TYR 187 HB2 0.12 0.24 0.13 -0.04 3.06 3.51 2c1dA1 TYR 187 HB3 0.10 -0.07 0.01 -0.04 2.98 2.98 2c1dA1 TYR 187 HD2 0.04 0.08 0.07 -0.04 7.15 7.29 2c1dA1 TYR 187 HE2 0.01 0.04 0.03 -0.04 6.85 6.89 2c1dA1 TRP 188 H 0.43 0.59 -0.14 -0.55 7.97 8.30 2c1dA1 TRP 188 HA 0.14 0.00 0.30 -0.75 4.62 4.31 2c1dA1 TRP 188 HB2 0.07 0.07 0.03 -0.04 3.23 3.36 2c1dA1 TRP 188 HB3 0.04 0.12 0.13 -0.04 3.23 3.48 2c1dA1 TRP 188 HD1 0.02 0.06 -0.17 -0.04 7.22 7.10 2c1dA1 TRP 188 HE1 -0.36 0.05 -0.04 -0.04 10.20 9.81 2c1dA1 TRP 188 HE3 -0.03 0.06 -0.13 -0.04 7.59 7.44 2c1dA1 TRP 188 HZ2 -2.41 0.01 -0.07 -0.04 7.44 4.93 2c1dA1 TRP 188 HZ3 -0.08 -0.01 -0.04 -0.04 7.13 6.96 2c1dA1 TRP 188 HH2 -0.30 0.01 -0.04 -0.04 7.19 6.82 2c1dA1 GLU 189 H 0.35 0.65 -0.07 -0.55 8.60 8.98 2c1dA1 GLU 189 HA -0.10 0.02 0.49 -0.75 4.29 3.94 2c1dA1 GLU 189 HB2 0.12 0.11 0.18 -0.04 2.09 2.46 2c1dA1 GLU 189 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.94 2c1dA1 GLU 189 HG2 0.35 0.15 0.09 -0.04 2.34 2.89 2c1dA1 GLU 189 HG3 0.13 -0.05 -0.00 -0.04 2.34 2.38 2c1dA1 HIS 190 H 0.14 0.46 -0.30 -0.55 8.41 8.17 2c1dA1 HIS 190 HA -0.05 0.01 0.45 -0.75 4.63 4.29 2c1dA1 HIS 190 HB2 -0.02 0.17 0.18 -0.04 3.26 3.55 2c1dA1 HIS 190 HB3 0.02 0.04 0.12 -0.04 3.20 3.33 2c1dA1 HIS 190 HD2 0.01 -0.06 -0.05 -0.04 6.97 6.82 2c1dA1 HIS 190 HE1 0.00 0.01 -0.00 -0.04 7.75 7.71 2c1dA1 GLY 191 H -0.01 0.51 -0.17 -0.55 8.43 8.22 2c1dA1 GLY 191 HA2 -0.11 -0.05 0.31 -0.51 4.01 3.66 2c1dA1 GLY 191 HA3 -0.08 0.17 0.08 -0.51 4.01 3.66 2c1dA1 LYS 192 H -0.67 0.61 -0.09 -0.55 8.42 7.72 2c1dA1 LYS 192 HA -1.78 0.00 0.38 -0.75 4.32 2.16 2c1dA1 LYS 192 HB2 -1.49 0.04 0.10 -0.04 1.87 0.48 2c1dA1 LYS 192 HB3 -0.56 0.10 0.16 -0.04 1.79 1.45 2c1dA1 LYS 192 HG2 -0.26 -0.02 -0.20 -0.04 1.46 0.93 2c1dA1 LYS 192 HG3 -0.49 -0.01 0.00 -0.04 1.46 0.92 2c1dA1 LYS 192 HD2 -0.32 -0.00 -0.03 -0.04 1.69 1.30 2c1dA1 LYS 192 HD3 -0.23 -0.00 -0.02 -0.04 1.68 1.39 2c1dA1 LYS 192 HE2 -0.22 -0.01 -0.06 -0.04 2.99 2.66 2c1dA1 LYS 192 HE3 -0.20 0.01 -0.04 -0.04 2.99 2.72 2c1dA1 GLU 193 H -0.27 0.51 -0.22 -0.55 8.60 8.07 2c1dA1 GLU 193 HA -0.10 0.02 0.34 -0.75 4.29 3.80 2c1dA1 GLU 193 HB2 -0.15 0.08 0.12 -0.04 2.09 2.11 2c1dA1 GLU 193 HB3 -0.22 0.07 0.09 -0.04 1.99 1.90 2c1dA1 GLU 193 HG2 -0.09 -0.02 -0.06 -0.04 2.34 2.12 2c1dA1 GLU 193 HG3 -0.08 -0.01 0.01 -0.04 2.34 2.21 2c1dA1 ILE 194 H -0.18 0.36 -0.21 -0.55 8.25 7.67 2c1dA1 ILE 194 HA 0.05 -0.00 0.44 -0.75 4.18 3.91 2c1dA1 ILE 194 HB -0.11 0.14 0.19 -0.04 1.89 2.07 2c1dA1 ILE 194 HG12 -0.05 -0.06 0.03 -0.04 1.49 1.38 2c1dA1 ILE 194 HG13 -0.21 0.19 0.12 -0.04 1.21 1.27 2c1dA1 ILE 194 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.78 2c1dA1 ILE 194 HD13 -0.20 -0.06 -0.01 -0.04 0.88 0.57 2c1dA1 TYR 195 H -0.09 0.55 -0.15 -0.55 8.29 8.06 2c1dA1 TYR 195 HA -0.16 -0.07 0.31 -0.75 4.56 3.88 2c1dA1 TYR 195 HB2 -0.23 0.06 0.12 -0.04 3.06 2.97 2c1dA1 TYR 195 HB3 -0.37 0.13 0.10 -0.04 2.98 2.80 2c1dA1 TYR 195 HD2 -0.59 0.01 -0.08 -0.04 7.15 6.45 2c1dA1 TYR 195 HE2 -0.09 0.02 -0.08 -0.04 6.85 6.67 2c1dA1 TYR 196 H 0.06 0.42 -0.32 -0.55 8.29 7.90 2c1dA1 TYR 196 HA -0.06 -0.03 0.72 -0.75 4.56 4.43 2c1dA1 TYR 196 HB2 -0.08 0.10 0.05 -0.04 3.06 3.09 2c1dA1 TYR 196 HB3 -0.05 -0.04 0.11 -0.04 2.98 2.95 2c1dA1 TYR 196 HD2 -0.04 0.16 0.01 -0.04 7.15 7.24 2c1dA1 TYR 196 HE2 0.07 0.00 -0.04 -0.04 6.85 6.84 2c1dA1 THR 197 H -0.14 0.42 -0.18 -0.55 8.28 7.83 2c1dA1 THR 197 HA -0.21 0.03 0.62 -0.75 4.39 4.08 2c1dA1 THR 197 HB -0.62 0.07 0.18 -0.04 4.32 3.90 2c1dA1 THR 197 HG23 -0.61 -0.03 -0.19 -0.04 1.22 0.35 2c1dA1 ARG 198 H -0.23 0.16 0.04 -0.55 8.46 7.88 2c1dA1 ARG 198 HA -0.14 0.06 -0.03 -0.75 4.34 3.47 2c1dA1 ARG 198 HB2 -0.09 -0.03 0.09 -0.04 1.90 1.83 2c1dA1 ARG 198 HB3 -0.06 0.10 -0.45 -0.04 1.80 1.34 2c1dA1 ARG 198 HG2 -0.07 -0.14 -0.16 -0.04 1.67 1.26 2c1dA1 ARG 198 HG3 -0.07 0.08 -0.08 -0.04 1.67 1.55 2c1dA1 ARG 198 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 2c1dA1 ARG 198 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 2c1dA1 TYR 199 H -0.02 0.51 0.10 -0.55 8.29 8.33 2c1dA1 TYR 199 HA -0.01 0.06 0.57 -0.75 4.56 4.43 2c1dA1 TYR 199 HB2 0.01 0.10 0.11 -0.04 3.06 3.24 2c1dA1 TYR 199 HB3 0.01 -0.06 0.02 -0.04 2.98 2.90 2c1dA1 TYR 199 HD2 0.01 0.01 0.05 -0.04 7.15 7.18 2c1dA1 TYR 199 HE2 0.06 0.01 0.02 -0.04 6.85 6.90 2c1dA1 GLY 200 H 0.14 0.04 0.12 -0.55 8.43 8.19 2c1dA1 GLY 200 HA2 0.04 0.02 0.24 -0.51 4.01 3.80 2c1dA1 GLY 200 HA3 0.05 0.19 -0.22 -0.51 4.01 3.53 2c1dA1 GLN 201 H 0.01 0.53 0.33 -0.55 8.47 8.79 2c1dA1 GLN 201 HA 0.00 0.04 0.53 -0.75 4.36 4.18 2c1dA1 GLN 201 HB2 0.00 -0.02 0.21 -0.04 2.15 2.31 2c1dA1 GLN 201 HB3 0.00 0.00 0.20 -0.04 2.02 2.18 2c1dA1 GLN 201 HG2 -0.00 0.03 -0.04 -0.04 2.40 2.35 2c1dA1 GLN 201 HG3 -0.00 -0.01 0.13 -0.04 2.39 2.46 2c1dA1 GLN 201 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.91 2c1dA1 GLN 201 HE22 -0.00 0.01 0.03 -0.04 7.69 7.68 2c1dA1 LEU 202 H 0.01 0.51 -0.01 -0.55 8.37 8.33 2c1dA1 LEU 202 HA -0.00 0.06 0.49 -0.75 4.35 4.14 2c1dA1 LEU 202 HB2 0.01 0.08 0.05 -0.04 1.64 1.73 2c1dA1 LEU 202 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 2c1dA1 LEU 202 HG 0.00 -0.04 -0.16 -0.04 1.64 1.40 2c1dA1 LEU 202 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 2c1dA1 LEU 202 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 2c1dA1 GLU 203 H 0.01 0.30 -0.51 -0.55 8.60 7.86 2c1dA1 GLU 203 HA -0.01 0.10 -0.06 -0.75 4.29 3.57 2c1dA1 GLU 203 HB2 -0.01 0.07 -0.17 -0.04 2.09 1.94 2c1dA1 GLU 203 HB3 -0.02 -0.10 0.08 -0.04 1.99 1.90 2c1dA1 GLU 203 HG2 -0.01 0.07 -0.06 -0.04 2.34 2.29 2c1dA1 GLU 203 HG3 -0.00 0.15 -0.24 -0.04 2.34 2.20 2c1dA1 MET 204 H 0.01 0.52 0.00 -0.55 8.47 8.45 2c1dA1 MET 204 HA -0.04 0.12 0.91 -0.75 4.52 4.76 2c1dA1 MET 204 HB2 -0.01 -0.04 -0.07 -0.04 2.15 1.99 2c1dA1 MET 204 HB3 -0.04 -0.01 -0.11 -0.04 2.03 1.83 2c1dA1 MET 204 HG2 -0.03 -0.00 -0.11 -0.04 2.63 2.45 2c1dA1 MET 204 HG3 -0.02 0.30 -0.63 -0.04 2.56 2.18 2c1dA1 MET 204 HE3 -0.02 0.03 -0.03 -0.04 2.10 2.04 2c1dA1 SER 205 H -0.08 0.11 0.16 -0.55 8.46 8.11 2c1dA1 SER 205 HA -0.09 0.36 0.91 -0.75 4.49 4.92 2c1dA1 SER 205 HB2 -0.21 0.20 -0.04 -0.04 3.95 3.87 2c1dA1 SER 205 HB3 -0.12 0.05 -0.54 -0.04 3.93 3.27 2c1dA1 CYS 206 H -0.29 0.33 0.21 -0.55 8.50 8.20 2c1dA1 CYS 206 HA -0.23 0.03 0.44 -0.75 4.58 4.07 2c1dA1 CYS 206 HB2 -1.98 0.12 0.21 -0.04 2.97 1.28 2c1dA1 CYS 206 HB3 -0.89 -0.02 0.06 -0.04 2.97 2.09 2c1dA1 ALA 207 H -0.56 0.43 -0.09 -0.55 8.40 7.63 2c1dA1 ALA 207 HA 0.01 0.03 0.33 -0.75 4.34 3.96 2c1dA1 ALA 207 HB3 -0.18 0.03 0.02 -0.04 1.41 1.24 2c1dA1 ASN 208 H -0.11 0.15 -0.24 -0.55 8.53 7.79 2c1dA1 ASN 208 HA -0.01 0.05 0.39 -0.75 4.76 4.43 2c1dA1 ASN 208 HB2 -0.08 0.11 0.15 -0.04 2.88 3.02 2c1dA1 ASN 208 HB3 -0.05 0.06 -0.03 -0.04 2.79 2.73 2c1dA1 ASN 208 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 2c1dA1 ASN 208 HD22 -0.00 0.01 0.06 -0.04 7.74 7.77 2c1dA1 CYS 209 H -0.16 0.30 -0.25 -0.55 8.50 7.84 2c1dA1 CYS 209 HA -0.12 0.16 0.71 -0.75 4.58 4.58 2c1dA1 CYS 209 HB2 -0.46 0.04 0.09 -0.04 2.97 2.60 2c1dA1 CYS 209 HB3 -0.41 -0.02 -0.07 -0.04 2.97 2.42 2c1dA1 HIS 210 H -0.15 0.65 0.12 -0.55 8.41 8.48 2c1dA1 HIS 210 HA -0.01 0.26 0.34 -0.75 4.63 4.47 2c1dA1 HIS 210 HB2 0.08 0.05 -0.08 -0.04 3.26 3.27 2c1dA1 HIS 210 HB3 0.11 0.04 -0.32 -0.04 3.20 2.99 2c1dA1 HIS 210 HD2 -0.06 -0.01 -0.01 -0.04 6.97 6.85 2c1dA1 HIS 210 HE1 -0.04 -0.07 -0.08 -0.04 7.75 7.52 2c1dA1 GLU 211 H 0.12 0.30 -0.08 -0.55 8.60 8.40 2c1dA1 GLU 211 HA 0.48 0.18 0.88 -0.75 4.29 5.07 2c1dA1 GLU 211 HB2 0.27 -0.08 0.01 -0.04 2.09 2.25 2c1dA1 GLU 211 HB3 0.14 0.06 0.20 -0.04 1.99 2.35 2c1dA1 GLU 211 HG2 0.03 0.05 -0.13 -0.04 2.34 2.25 2c1dA1 GLU 211 HG3 -0.25 0.03 0.02 -0.04 2.34 2.10 2c1dA1 ASP 212 H 0.07 0.55 0.10 -0.55 8.40 8.58 2c1dA1 ASP 212 HA 0.08 0.05 0.29 -0.75 4.63 4.30 2c1dA1 ASP 212 HB2 0.02 0.30 0.18 -0.04 2.71 3.17 2c1dA1 ASP 212 HB3 0.04 -0.05 0.07 -0.04 2.70 2.72 2c1dA1 ASN 213 H 0.05 0.10 -0.52 -0.55 8.53 7.62 2c1dA1 ASN 213 HA 0.05 0.22 0.93 -0.75 4.76 5.21 2c1dA1 ASN 213 HB2 -0.02 0.11 0.15 -0.04 2.88 3.08 2c1dA1 ASN 213 HB3 0.01 -0.13 0.13 -0.04 2.79 2.76 2c1dA1 ASN 213 HD21 0.00 -0.10 -0.05 -0.04 7.03 6.84 2c1dA1 ASN 213 HD22 -0.01 0.49 0.09 -0.04 7.74 8.27 2c1dA1 ALA 214 H 0.10 0.14 -0.37 -0.55 8.40 7.73 2c1dA1 ALA 214 HA -0.06 0.06 0.28 -0.75 4.34 3.86 2c1dA1 ALA 214 HB3 0.04 0.05 -0.06 -0.04 1.41 1.39 2c1dA1 GLY 215 H -0.01 0.63 0.28 -0.55 8.43 8.79 2c1dA1 GLY 215 HA2 0.35 -0.02 0.34 -0.51 4.01 4.18 2c1dA1 GLY 215 HA3 0.19 0.07 0.65 -0.51 4.01 4.40 2c1dA1 ASN 216 H 0.10 0.50 -0.23 -0.55 8.53 8.36 2c1dA1 ASN 216 HA 0.08 0.11 0.73 -0.75 4.76 4.93 2c1dA1 ASN 216 HB2 0.04 0.19 0.08 -0.04 2.88 3.15 2c1dA1 ASN 216 HB3 0.04 -0.06 0.09 -0.04 2.79 2.81 2c1dA1 ASN 216 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 2c1dA1 ASN 216 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 2c1dA1 MET 217 H 0.03 0.12 0.17 -0.55 8.47 8.25 2c1dA1 MET 217 HA 0.05 0.26 0.84 -0.75 4.52 4.92 2c1dA1 MET 217 HB2 -0.01 -0.10 0.15 -0.04 2.15 2.16 2c1dA1 MET 217 HB3 -0.01 0.22 -0.06 -0.04 2.03 2.14 2c1dA1 MET 217 HG2 -0.06 0.02 -0.04 -0.04 2.63 2.52 2c1dA1 MET 217 HG3 -0.06 -0.06 -0.03 -0.04 2.56 2.37 2c1dA1 MET 217 HE3 -0.02 0.01 -0.32 -0.04 2.10 1.73 2c1dA1 ILE 218 H 0.02 0.63 0.17 -0.55 8.25 8.51 2c1dA1 ILE 218 HA -0.01 0.08 0.76 -0.75 4.18 4.26 2c1dA1 ILE 218 HB -0.02 0.07 -0.00 -0.04 1.89 1.90 2c1dA1 ILE 218 HG12 -0.02 -0.07 -0.09 -0.04 1.49 1.28 2c1dA1 ILE 218 HG13 -0.01 -0.02 0.05 -0.04 1.21 1.18 2c1dA1 ILE 218 HG23 -0.02 -0.00 0.03 -0.04 0.93 0.89 2c1dA1 ILE 218 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.78 2c1dA1 ARG 219 H -0.01 0.16 0.00 -0.55 8.46 8.06 2c1dA1 ARG 219 HA -0.00 0.06 0.25 -0.75 4.34 3.89 2c1dA1 ARG 219 HB2 -0.01 0.03 0.05 -0.04 1.90 1.94 2c1dA1 ARG 219 HB3 -0.01 -0.04 0.28 -0.04 1.80 1.99 2c1dA1 ARG 219 HG2 -0.00 0.00 0.07 -0.04 1.67 1.70 2c1dA1 ARG 219 HG3 -0.00 0.01 0.07 -0.04 1.67 1.71 2c1dA1 ARG 219 HD2 -0.00 0.02 0.05 -0.04 3.22 3.25 2c1dA1 ARG 219 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 2c1dA1 ALA 220 H -0.01 0.08 0.18 -0.55 8.40 8.12 2c1dA1 ALA 220 HA -0.00 0.15 0.40 -0.75 4.34 4.13 2c1dA1 ALA 220 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 2c1dA1 ASP 221 H -0.02 0.48 -0.22 -0.55 8.40 8.10 2c1dA1 ASP 221 HA -0.02 0.08 0.86 -0.75 4.63 4.80 2c1dA1 ASP 221 HB2 -0.03 0.11 0.10 -0.04 2.71 2.85 2c1dA1 ASP 221 HB3 -0.03 0.02 -0.11 -0.04 2.70 2.54 2c1dA1 HIS 222 H 0.13 0.11 0.15 -0.55 8.41 8.26 2c1dA1 HIS 222 HA 0.02 0.23 0.60 -0.75 4.63 4.73 2c1dA1 HIS 222 HB2 0.04 -0.08 0.10 -0.04 3.26 3.28 2c1dA1 HIS 222 HB3 0.08 0.01 0.21 -0.04 3.20 3.46 2c1dA1 HIS 222 HD2 0.10 0.09 -0.28 -0.04 6.97 6.84 2c1dA1 HIS 222 HE1 -0.03 0.26 -0.04 -0.04 7.75 7.90 2c1dA1 LEU 223 H 0.12 0.79 0.27 -0.55 8.37 9.01 2c1dA1 LEU 223 HA -0.05 -0.11 0.35 -0.75 4.35 3.80 2c1dA1 LEU 223 HB2 0.00 0.20 0.17 -0.04 1.64 1.98 2c1dA1 LEU 223 HB3 -0.06 0.11 -0.16 -0.04 1.64 1.49 2c1dA1 LEU 223 HG -0.02 -0.06 -0.08 -0.04 1.64 1.44 2c1dA1 LEU 223 HD13 -0.05 0.05 -0.10 -0.04 0.93 0.79 2c1dA1 LEU 223 HD23 -0.14 -0.04 -0.15 -0.04 0.89 0.53 2c1dA1 SER 224 H -0.18 0.01 0.19 -0.55 8.46 7.94 2c1dA1 SER 224 HA -2.17 0.24 0.74 -0.75 4.49 2.55 2c1dA1 SER 224 HB2 -0.46 -0.06 0.19 -0.04 3.95 3.58 2c1dA1 SER 224 HB3 -0.39 0.14 0.13 -0.04 3.93 3.77 2c1dA1 GLN 225 H -0.31 0.13 0.11 -0.55 8.47 7.86 2c1dA1 GLN 225 HA 0.01 0.55 0.88 -0.75 4.36 5.04 2c1dA1 GLN 225 HB2 -0.07 -0.06 0.12 -0.04 2.15 2.10 2c1dA1 GLN 225 HB3 -0.09 0.03 0.17 -0.04 2.02 2.08 2c1dA1 GLN 225 HG2 -0.40 0.20 0.12 -0.04 2.40 2.28 2c1dA1 GLN 225 HG3 -0.12 -0.08 0.02 -0.04 2.39 2.18 2c1dA1 GLN 225 HE21 -0.45 0.45 0.33 -0.04 6.97 7.25 2c1dA1 GLN 225 HE22 -0.48 0.03 0.09 -0.04 7.69 7.29 2c1dA1 GLY 226 H -0.26 -0.06 -0.39 -0.55 8.43 7.17 2c1dA1 GLY 226 HA2 -0.39 -0.03 0.23 -0.51 4.01 3.31 2c1dA1 GLY 226 HA3 -0.82 0.08 0.25 -0.51 4.01 3.01 2c1dA1 GLN 227 H -0.01 -0.06 -0.10 -0.55 8.47 7.74 2c1dA1 GLN 227 HA 0.05 0.26 0.58 -0.75 4.36 4.49 2c1dA1 GLN 227 HB2 0.09 -0.19 0.06 -0.04 2.15 2.07 2c1dA1 GLN 227 HB3 0.07 -0.05 0.06 -0.04 2.02 2.05 2c1dA1 GLN 227 HG2 0.01 -0.11 -0.19 -0.04 2.40 2.06 2c1dA1 GLN 227 HG3 0.06 0.30 0.02 -0.04 2.39 2.73 2c1dA1 GLN 227 HE21 -0.00 0.29 -0.08 -0.04 6.97 7.13 2c1dA1 GLN 227 HE22 -0.06 -0.13 0.02 -0.04 7.69 7.48 2c1dA1 ILE 228 H 0.08 0.29 0.09 -0.55 8.25 8.16 2c1dA1 ILE 228 HA 0.37 0.14 0.84 -0.75 4.18 4.77 2c1dA1 ILE 228 HB -0.13 -0.10 0.17 -0.04 1.89 1.79 2c1dA1 ILE 228 HG12 0.06 0.08 -0.19 -0.04 1.49 1.40 2c1dA1 ILE 228 HG13 0.05 0.10 -0.13 -0.04 1.21 1.19 2c1dA1 ILE 228 HG23 -0.17 0.03 -0.17 -0.04 0.93 0.58 2c1dA1 ILE 228 HD13 0.04 0.01 0.04 -0.04 0.88 0.93 2c1dA1 ASN 229 H 0.11 0.10 -0.04 -0.55 8.53 8.16 2c1dA1 ASN 229 HA 0.08 0.18 0.42 -0.75 4.76 4.69 2c1dA1 ASN 229 HB2 0.05 0.20 -0.05 -0.04 2.88 3.04 2c1dA1 ASN 229 HB3 0.06 0.04 0.06 -0.04 2.79 2.91 2c1dA1 ASN 229 HD21 0.06 -0.17 -0.05 -0.04 7.03 6.82 2c1dA1 ASN 229 HD22 0.03 0.67 -0.03 -0.04 7.74 8.36 2c1dA1 GLY 230 H 0.17 -0.02 -0.55 -0.55 8.43 7.48 2c1dA1 GLY 230 HA2 0.03 0.09 0.56 -0.51 4.01 4.17 2c1dA1 GLY 230 HA3 0.02 -0.07 0.14 -0.51 4.01 3.60 2c1dA1 PHE 231 H 0.33 0.34 -0.26 -0.55 8.34 8.19 2c1dA1 PHE 231 HA 0.01 -0.03 0.23 -0.75 4.62 4.08 2c1dA1 PHE 231 HB2 -0.02 0.19 0.13 -0.04 3.15 3.40 2c1dA1 PHE 231 HB3 -0.03 -0.14 0.09 -0.04 3.06 2.94 2c1dA1 PHE 231 HD2 -0.03 -0.06 -0.05 -0.04 7.28 7.10 2c1dA1 PHE 231 HE2 -0.03 0.08 -0.21 -0.04 7.38 7.18 2c1dA1 PHE 231 HZ -0.02 0.04 -0.13 -0.04 7.32 7.16 2c1dA1 PRO 232 HA 0.20 0.01 0.50 -0.51 4.44 4.64 2c1dA1 PRO 232 HB2 0.04 0.03 -0.08 -0.04 2.28 2.24 2c1dA1 PRO 232 HB3 0.07 -0.07 0.01 -0.04 2.02 2.00 2c1dA1 PRO 232 HG2 0.06 0.03 -0.29 -0.04 2.03 1.79 2c1dA1 PRO 232 HG3 0.08 -0.12 -0.05 -0.04 2.03 1.90 2c1dA1 PRO 232 HD2 0.05 0.29 0.31 -0.04 3.68 4.29 2c1dA1 PRO 232 HD3 0.08 0.09 0.25 -0.04 3.65 4.04 2c1dA1 THR 233 H -0.10 0.46 0.31 -0.55 8.28 8.40 2c1dA1 THR 233 HA -0.14 0.27 0.76 -0.75 4.39 4.52 2c1dA1 THR 233 HB -0.66 -0.04 -0.01 -0.04 4.32 3.57 2c1dA1 THR 233 HG23 -0.24 -0.00 -0.47 -0.04 1.22 0.47 2c1dA1 TYR 234 H 0.09 0.76 0.25 -0.55 8.29 8.84 2c1dA1 TYR 234 HA -0.07 0.19 0.65 -0.75 4.56 4.57 2c1dA1 TYR 234 HB2 0.03 -0.05 -0.03 -0.04 3.06 2.97 2c1dA1 TYR 234 HB3 0.00 0.03 0.19 -0.04 2.98 3.16 2c1dA1 TYR 234 HD2 0.04 -0.05 -0.29 -0.04 7.15 6.81 2c1dA1 TYR 234 HE2 0.14 0.06 -0.24 -0.04 6.85 6.76 2c1dA1 ARG 235 H -0.33 0.53 0.18 -0.55 8.46 8.29 2c1dA1 ARG 235 HA -0.05 0.24 0.79 -0.75 4.34 4.56 2c1dA1 ARG 235 HB2 -0.15 0.02 0.11 -0.04 1.90 1.84 2c1dA1 ARG 235 HB3 -0.05 -0.11 -0.03 -0.04 1.80 1.58 2c1dA1 ARG 235 HG2 -0.02 0.06 -0.19 -0.04 1.67 1.48 2c1dA1 ARG 235 HG3 -0.06 0.02 -0.16 -0.04 1.67 1.43 2c1dA1 ARG 235 HD2 0.08 -0.02 -0.11 -0.04 3.22 3.13 2c1dA1 ARG 235 HD3 0.04 -0.03 -0.08 -0.04 3.22 3.11 2c1dA1 LEU 236 H -0.01 0.63 0.34 -0.55 8.37 8.78 2c1dA1 LEU 236 HA 0.01 0.09 0.35 -0.75 4.35 4.04 2c1dA1 LEU 236 HB2 -0.08 -0.13 0.18 -0.04 1.64 1.57 2c1dA1 LEU 236 HB3 -0.03 0.05 0.04 -0.04 1.64 1.65 2c1dA1 LEU 236 HG 0.14 0.11 0.06 -0.04 1.64 1.92 2c1dA1 LEU 236 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2c1dA1 LEU 236 HD23 0.18 0.01 0.01 -0.04 0.89 1.05 2c1dA1 LYS 237 H -0.15 -0.09 -0.17 -0.55 8.42 7.46 2c1dA1 LYS 237 HA -0.14 0.11 0.43 -0.75 4.32 3.96 2c1dA1 LYS 237 HB2 -0.09 -0.01 0.06 -0.04 1.87 1.80 2c1dA1 LYS 237 HB3 0.00 -0.07 0.01 -0.04 1.79 1.69 2c1dA1 LYS 237 HG2 -0.01 0.06 -0.48 -0.04 1.46 0.99 2c1dA1 LYS 237 HG3 0.02 0.03 -0.05 -0.04 1.46 1.41 2c1dA1 LYS 237 HD2 0.13 0.01 -0.04 -0.04 1.69 1.75 2c1dA1 LYS 237 HD3 0.09 -0.02 -0.07 -0.04 1.68 1.64 2c1dA1 LYS 237 HE2 0.03 0.02 -0.09 -0.04 2.99 2.90 2c1dA1 LYS 237 HE3 0.05 0.02 -0.05 -0.04 2.99 2.98 2c1dA1 ASP 238 H -0.15 0.16 -0.28 -0.55 8.40 7.58 2c1dA1 ASP 238 HA -0.08 0.17 0.55 -0.75 4.63 4.51 2c1dA1 ASP 238 HB2 -0.19 0.01 -0.00 -0.04 2.71 2.49 2c1dA1 ASP 238 HB3 -0.13 0.01 -0.01 -0.04 2.70 2.52 2c1dA1 SER 239 H -0.23 0.23 -0.25 -0.55 8.46 7.67 2c1dA1 SER 239 HA -0.20 -0.01 0.26 -0.75 4.49 3.79 2c1dA1 SER 239 HB2 -0.03 0.17 0.02 -0.04 3.95 4.06 2c1dA1 SER 239 HB3 0.08 -0.06 0.20 -0.04 3.93 4.10 2c1dA1 GLY 240 H -0.67 0.22 -0.09 -0.55 8.43 7.34 2c1dA1 GLY 240 HA2 -0.40 0.08 0.50 -0.51 4.01 3.68 2c1dA1 GLY 240 HA3 -0.33 0.10 0.20 -0.51 4.01 3.47 2c1dA1 MET 241 H -0.48 0.11 0.11 -0.55 8.47 7.65 2c1dA1 MET 241 HA -0.12 0.27 0.53 -0.75 4.52 4.44 2c1dA1 MET 241 HB2 -0.19 -0.06 -0.03 -0.04 2.15 1.83 2c1dA1 MET 241 HB3 -0.06 -0.01 -0.08 -0.04 2.03 1.85 2c1dA1 MET 241 HG2 -0.55 -0.03 -0.02 -0.04 2.63 2.00 2c1dA1 MET 241 HG3 -0.01 0.03 -0.13 -0.04 2.56 2.41 2c1dA1 MET 241 HE3 0.04 0.02 -0.36 -0.04 2.10 1.76 2c1dA1 VAL 242 H -0.05 0.45 0.34 -0.55 8.24 8.43 2c1dA1 VAL 242 HA -0.06 0.11 0.81 -0.75 4.13 4.23 2c1dA1 VAL 242 HB 0.05 0.02 0.05 -0.04 2.12 2.20 2c1dA1 VAL 242 HG13 0.23 0.02 -0.11 -0.04 0.97 1.07 2c1dA1 VAL 242 HG23 -0.06 0.03 -0.21 -0.04 0.95 0.66 2c1dA1 THR 243 H 0.05 0.13 0.16 -0.55 8.28 8.08 2c1dA1 THR 243 HA 0.18 0.22 0.86 -0.75 4.39 4.90 2c1dA1 THR 243 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 2c1dA1 THR 243 HG23 0.04 0.08 -0.01 -0.04 1.22 1.29 2c1dA1 ALA 244 H -0.20 0.24 0.17 -0.55 8.40 8.05 2c1dA1 ALA 244 HA -1.25 0.16 0.44 -0.75 4.34 2.93 2c1dA1 ALA 244 HB3 -0.79 0.05 0.10 -0.04 1.41 0.73 2c1dA1 GLN 245 H -0.25 0.05 -0.17 -0.55 8.47 7.55 2c1dA1 GLN 245 HA -0.31 0.14 0.34 -0.75 4.36 3.78 2c1dA1 GLN 245 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 2c1dA1 GLN 245 HB3 0.07 -0.08 0.02 -0.04 2.02 1.99 2c1dA1 GLN 245 HG2 -0.05 0.00 0.04 -0.04 2.40 2.35 2c1dA1 GLN 245 HG3 0.05 0.01 0.01 -0.04 2.39 2.41 2c1dA1 GLN 245 HE21 0.18 0.40 -0.27 -0.04 6.97 7.24 2c1dA1 GLN 245 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2c1dA1 HIS 246 H -0.00 0.04 -0.29 -0.55 8.41 7.60 2c1dA1 HIS 246 HA 0.02 0.06 0.38 -0.75 4.63 4.33 2c1dA1 HIS 246 HB2 -0.00 -0.07 0.08 -0.04 3.26 3.23 2c1dA1 HIS 246 HB3 -0.02 0.02 0.13 -0.04 3.20 3.28 2c1dA1 HIS 246 HD2 0.01 0.03 -0.19 -0.04 6.97 6.79 2c1dA1 HIS 246 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 2c1dA1 ARG 247 H -0.14 0.39 -0.19 -0.55 8.46 7.97 2c1dA1 ARG 247 HA 0.01 0.04 0.42 -0.75 4.34 4.05 2c1dA1 ARG 247 HB2 -0.08 -0.00 0.05 -0.04 1.90 1.82 2c1dA1 ARG 247 HB3 -0.36 0.06 0.06 -0.04 1.80 1.53 2c1dA1 ARG 247 HG2 0.17 0.01 -0.09 -0.04 1.67 1.72 2c1dA1 ARG 247 HG3 0.09 0.04 -0.10 -0.04 1.67 1.66 2c1dA1 ARG 247 HD2 0.12 -0.01 -0.01 -0.04 3.22 3.28 2c1dA1 ARG 247 HD3 0.25 -0.05 -0.08 -0.04 3.22 3.31 2c1dA1 PHE 248 H -0.48 0.47 -0.11 -0.55 8.34 7.66 2c1dA1 PHE 248 HA -0.26 0.08 0.33 -0.75 4.62 4.02 2c1dA1 PHE 248 HB2 -0.94 0.03 0.10 -0.04 3.15 2.30 2c1dA1 PHE 248 HB3 -1.54 -0.03 -0.03 -0.04 3.06 1.43 2c1dA1 PHE 248 HD2 -0.45 -0.06 -0.05 -0.04 7.28 6.68 2c1dA1 PHE 248 HE2 -0.18 -0.00 -0.10 -0.04 7.38 7.05 2c1dA1 PHE 248 HZ -0.16 0.01 -0.07 -0.04 7.32 7.06 2c1dA1 VAL 249 H -0.01 0.28 -0.27 -0.55 8.24 7.70 2c1dA1 VAL 249 HA 0.48 -0.04 0.41 -0.75 4.13 4.23 2c1dA1 VAL 249 HB -0.14 0.14 0.16 -0.04 2.12 2.24 2c1dA1 VAL 249 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 2c1dA1 VAL 249 HG23 0.25 0.08 0.05 -0.04 0.95 1.29 2c1dA1 GLY 250 H -0.10 0.36 -0.20 -0.55 8.43 7.94 2c1dA1 GLY 250 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 2c1dA1 GLY 250 HA3 -0.04 0.04 0.23 -0.51 4.01 3.74 2c1dA1 VAL 252 HA 0.06 -0.04 0.29 -0.75 4.13 3.68 2c1dA1 VAL 252 HB -0.02 0.00 0.08 -0.04 2.12 2.14 2c1dA1 VAL 252 HG13 0.27 0.03 0.07 -0.04 0.97 1.30 2c1dA1 VAL 252 HG23 -0.07 -0.04 -0.18 -0.04 0.95 0.61 2c1dA1 ARG 253 H 0.05 0.58 -0.60 -0.55 8.46 7.94 2c1dA1 ARG 253 HA -0.01 0.10 0.39 -0.75 4.34 4.06 2c1dA1 ARG 253 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 2c1dA1 ARG 253 HB3 0.01 0.12 0.17 -0.04 1.80 2.06 2c1dA1 ARG 253 HG2 0.00 -0.03 -0.18 -0.04 1.67 1.43 2c1dA1 ARG 253 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 2c1dA1 ARG 253 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 2c1dA1 ARG 253 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.11 2c1dA1 ASP 254 H 0.02 0.57 0.11 -0.55 8.40 8.55 2c1dA1 ASP 254 HA 0.01 0.03 0.42 -0.75 4.63 4.33 2c1dA1 ASP 254 HB2 0.01 0.11 0.02 -0.04 2.71 2.82 2c1dA1 ASP 254 HB3 0.01 -0.04 0.09 -0.04 2.70 2.72 2c1dA1 THR 255 H 0.02 0.40 -0.47 -0.55 8.28 7.68 2c1dA1 THR 255 HA 0.01 0.15 0.72 -0.75 4.39 4.52 2c1dA1 THR 255 HB 0.05 0.03 0.05 -0.04 4.32 4.41 2c1dA1 THR 255 HG23 0.05 0.03 -0.07 -0.04 1.22 1.18 2c1dA1 ARG 256 H 0.01 0.29 -0.31 -0.55 8.46 7.90 2c1dA1 ARG 256 HA -0.00 0.12 0.37 -0.75 4.34 4.07 2c1dA1 ARG 256 HB2 0.01 -0.06 0.44 -0.04 1.90 2.25 2c1dA1 ARG 256 HB3 -0.00 -0.03 0.27 -0.04 1.80 2.00 2c1dA1 ARG 256 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 2c1dA1 ARG 256 HG3 0.00 0.06 -0.24 -0.04 1.67 1.45 2c1dA1 ARG 256 HD2 -0.00 0.04 -0.05 -0.04 3.22 3.16 2c1dA1 ARG 256 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 2c1dA1 ALA 257 H -0.01 0.43 0.09 -0.55 8.40 8.37 2c1dA1 ALA 257 HA -0.01 0.09 0.90 -0.75 4.34 4.56 2c1dA1 ALA 257 HB3 -0.02 0.07 -0.18 -0.04 1.41 1.24 2c1dA1 GLU 258 H -0.08 0.12 0.12 -0.55 8.60 8.21 2c1dA1 GLU 258 HA -0.10 0.04 0.66 -0.75 4.29 4.14 2c1dA1 GLU 258 HB2 -0.10 -0.01 0.13 -0.04 2.09 2.07 2c1dA1 GLU 258 HB3 -0.18 -0.02 0.15 -0.04 1.99 1.90 2c1dA1 GLU 258 HG2 -0.22 0.21 -0.12 -0.04 2.34 2.17 2c1dA1 GLU 258 HG3 -0.11 -0.03 0.05 -0.04 2.34 2.21 2c1dA1 THR 259 H -0.12 0.09 0.12 -0.55 8.28 7.81 2c1dA1 THR 259 HA -0.20 0.16 0.48 -0.75 4.39 4.08 2c1dA1 THR 259 HB -0.02 0.03 -0.02 -0.04 4.32 4.27 2c1dA1 THR 259 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 2c1dA1 PHE 260 H 0.06 0.20 0.12 -0.55 8.34 8.17 2c1dA1 PHE 260 HA -0.29 0.18 0.83 -0.75 4.62 4.58 2c1dA1 PHE 260 HB2 -2.31 0.02 -0.06 -0.04 3.15 0.75 2c1dA1 PHE 260 HB3 -0.79 -0.12 0.05 -0.04 3.06 2.16 2c1dA1 PHE 260 HD2 -0.34 -0.04 -0.01 -0.04 7.28 6.85 2c1dA1 PHE 260 HE2 -0.39 0.04 -0.03 -0.04 7.38 6.95 2c1dA1 PHE 260 HZ -0.13 0.05 -0.04 -0.04 7.32 7.16 2c1dA1 LYS 261 H -0.05 0.10 0.11 -0.55 8.42 8.03 2c1dA1 LYS 261 HA 0.05 0.11 0.58 -0.75 4.32 4.31 2c1dA1 LYS 261 HB2 0.00 0.07 0.08 -0.04 1.87 1.99 2c1dA1 LYS 261 HB3 0.02 -0.11 0.10 -0.04 1.79 1.75 2c1dA1 LYS 261 HG2 0.03 0.02 -0.01 -0.04 1.46 1.46 2c1dA1 LYS 261 HG3 0.05 0.01 -0.16 -0.04 1.46 1.32 2c1dA1 LYS 261 HD2 0.09 -0.06 0.11 -0.04 1.69 1.78 2c1dA1 LYS 261 HD3 0.05 0.00 0.05 -0.04 1.68 1.74 2c1dA1 LYS 261 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 2c1dA1 LYS 261 HE3 0.06 0.06 -0.00 -0.04 2.99 3.06 2c1dA1 ALA 262 H 0.15 0.18 0.13 -0.55 8.40 8.31 2c1dA1 ALA 262 HA 0.32 0.06 0.52 -0.75 4.34 4.48 2c1dA1 ALA 262 HB3 0.14 0.01 -0.02 -0.04 1.41 1.50 2c1dA1 GLY 263 H 0.20 0.13 0.12 -0.55 8.43 8.33 2c1dA1 GLY 263 HA2 0.10 -0.03 0.26 -0.51 4.01 3.83 2c1dA1 GLY 263 HA3 0.09 0.11 0.49 -0.51 4.01 4.19 2c1dA1 SER 264 H 0.12 0.48 -0.37 -0.55 8.46 8.15 2c1dA1 SER 264 HA 0.06 0.14 0.49 -0.75 4.49 4.42 2c1dA1 SER 264 HB2 0.04 -0.03 0.13 -0.04 3.95 4.05 2c1dA1 SER 264 HB3 0.02 0.05 0.11 -0.04 3.93 4.08 2c1dA1 ASP 265 H 0.06 0.22 0.17 -0.55 8.40 8.30 2c1dA1 ASP 265 HA 0.08 0.10 0.39 -0.75 4.63 4.45 2c1dA1 ASP 265 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 2c1dA1 ASP 265 HB3 0.07 0.07 0.04 -0.04 2.70 2.83 2c1dA1 ASP 266 H 0.05 0.09 -0.18 -0.55 8.40 7.81 2c1dA1 ASP 266 HA 0.14 0.14 0.38 -0.75 4.63 4.53 2c1dA1 ASP 266 HB2 -0.06 -0.06 0.07 -0.04 2.71 2.61 2c1dA1 ASP 266 HB3 -0.46 0.09 -0.05 -0.04 2.70 2.23 2c1dA1 PHE 267 H 0.06 0.11 -0.29 -0.55 8.34 7.67 2c1dA1 PHE 267 HA -0.10 0.14 0.56 -0.75 4.62 4.46 2c1dA1 PHE 267 HB2 0.04 0.03 0.08 -0.04 3.15 3.26 2c1dA1 PHE 267 HB3 0.13 -0.10 0.00 -0.04 3.06 3.05 2c1dA1 PHE 267 HD2 -0.14 -0.04 -0.20 -0.04 7.28 6.85 2c1dA1 PHE 267 HE2 -0.14 0.08 -0.15 -0.04 7.38 7.13 2c1dA1 PHE 267 HZ 0.14 0.23 -0.17 -0.04 7.32 7.48 2c1dA1 LYS 268 H 0.15 0.57 -0.23 -0.55 8.42 8.36 2c1dA1 LYS 268 HA 0.11 -0.03 0.53 -0.75 4.32 4.17 2c1dA1 LYS 268 HB2 0.09 0.17 0.10 -0.04 1.87 2.18 2c1dA1 LYS 268 HB3 0.04 -0.02 -0.13 -0.04 1.79 1.63 2c1dA1 LYS 268 HG2 0.06 -0.17 -0.06 -0.04 1.46 1.24 2c1dA1 LYS 268 HG3 0.08 0.20 -0.31 -0.04 1.46 1.39 2c1dA1 LYS 268 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 2c1dA1 LYS 268 HD3 -0.02 -0.11 -0.10 -0.04 1.68 1.41 2c1dA1 LYS 268 HE2 0.02 -0.12 -0.00 -0.04 2.99 2.85 2c1dA1 LYS 268 HE3 0.04 0.13 -0.08 -0.04 2.99 3.04 2c1dA1 ALA 269 H 0.14 0.56 -0.10 -0.55 8.40 8.46 2c1dA1 ALA 269 HA 0.16 0.03 0.43 -0.75 4.34 4.21 2c1dA1 ALA 269 HB3 0.20 0.07 0.10 -0.04 1.41 1.74 2c1dA1 LEU 270 H 0.08 0.45 -0.16 -0.55 8.37 8.20 2c1dA1 LEU 270 HA -0.02 0.05 0.49 -0.75 4.35 4.12 2c1dA1 LEU 270 HB2 -0.09 0.09 0.15 -0.04 1.64 1.75 2c1dA1 LEU 270 HB3 -0.13 -0.00 0.14 -0.04 1.64 1.61 2c1dA1 LEU 270 HG -0.95 -0.03 -0.15 -0.04 1.64 0.46 2c1dA1 LEU 270 HD13 -0.10 -0.00 0.04 -0.04 0.93 0.83 2c1dA1 LEU 270 HD23 -0.78 -0.00 -0.03 -0.04 0.89 0.04 2c1dA1 GLU 271 H 0.17 0.48 -0.29 -0.55 8.60 8.41 2c1dA1 GLU 271 HA 0.34 0.00 0.43 -0.75 4.29 4.30 2c1dA1 GLU 271 HB2 0.22 -0.01 0.12 -0.04 2.09 2.37 2c1dA1 GLU 271 HB3 0.11 0.08 0.14 -0.04 1.99 2.28 2c1dA1 GLU 271 HG2 0.06 0.13 -0.08 -0.04 2.34 2.41 2c1dA1 GLU 271 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 2c1dA1 LEU 272 H 0.12 0.43 -0.28 -0.55 8.37 8.08 2c1dA1 LEU 272 HA 0.12 0.10 0.47 -0.75 4.35 4.28 2c1dA1 LEU 272 HB2 0.10 -0.07 0.00 -0.04 1.64 1.63 2c1dA1 LEU 272 HB3 0.17 0.13 0.10 -0.04 1.64 2.00 2c1dA1 LEU 272 HG 0.39 0.01 -0.31 -0.04 1.64 1.69 2c1dA1 LEU 272 HD13 0.12 0.02 -0.06 -0.04 0.93 0.98 2c1dA1 LEU 272 HD23 0.23 -0.02 -0.14 -0.04 0.89 0.92 2c1dA1 TYR 273 H 0.15 0.47 -0.11 -0.55 8.29 8.25 2c1dA1 TYR 273 HA -0.18 0.04 0.35 -0.75 4.56 4.02 2c1dA1 TYR 273 HB2 -0.41 0.03 0.13 -0.04 3.06 2.77 2c1dA1 TYR 273 HB3 -0.21 0.04 0.10 -0.04 2.98 2.86 2c1dA1 TYR 273 HD2 -1.37 0.01 -0.10 -0.04 7.15 5.64 2c1dA1 TYR 273 HE2 -1.14 -0.00 -0.07 -0.04 6.85 5.61 2c1dA1 VAL 274 H 0.04 0.66 -0.05 -0.55 8.24 8.35 2c1dA1 VAL 274 HA -0.24 0.07 0.34 -0.75 4.13 3.54 2c1dA1 VAL 274 HB 0.15 -0.03 0.11 -0.04 2.12 2.31 2c1dA1 VAL 274 HG13 0.11 -0.03 -0.03 -0.04 0.97 0.98 2c1dA1 VAL 274 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 2c1dA1 ALA 275 H 0.07 0.58 -0.13 -0.55 8.40 8.37 2c1dA1 ALA 275 HA 0.06 -0.14 0.41 -0.75 4.34 3.92 2c1dA1 ALA 275 HB3 0.07 0.04 0.13 -0.04 1.41 1.62 2c1dA1 SER 276 H 0.09 0.44 -0.37 -0.55 8.46 8.06 2c1dA1 SER 276 HA 0.15 -0.02 0.39 -0.75 4.49 4.25 2c1dA1 SER 276 HB2 0.32 -0.07 0.05 -0.04 3.95 4.21 2c1dA1 SER 276 HB3 0.27 0.10 0.04 -0.04 3.93 4.30 2c1dA1 ARG 277 H -0.02 0.37 -0.26 -0.55 8.46 8.00 2c1dA1 ARG 277 HA 0.02 0.01 0.50 -0.75 4.34 4.11 2c1dA1 ARG 277 HB2 -0.08 0.14 0.11 -0.04 1.90 2.03 2c1dA1 ARG 277 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.81 2c1dA1 ARG 277 HG2 -0.08 -0.05 0.00 -0.04 1.67 1.50 2c1dA1 ARG 277 HG3 -0.48 0.15 0.03 -0.04 1.67 1.34 2c1dA1 ARG 277 HD2 -0.88 -0.07 -0.08 -0.04 3.22 2.15 2c1dA1 ARG 277 HD3 -0.46 -0.01 0.00 -0.04 3.22 2.71 2c1dA1 GLY 278 H 0.04 0.40 -0.46 -0.55 8.43 7.87 2c1dA1 GLY 278 HA2 0.01 0.17 0.76 -0.51 4.01 4.44 2c1dA1 GLY 278 HA3 0.03 -0.17 0.28 -0.51 4.01 3.65 2c1dA1 ASN 279 H 0.06 0.41 -0.27 -0.55 8.53 8.19 2c1dA1 ASN 279 HA 0.04 0.03 0.36 -0.75 4.76 4.44 2c1dA1 ASN 279 HB2 0.07 0.08 0.19 -0.04 2.88 3.18 2c1dA1 ASN 279 HB3 0.04 -0.03 0.00 -0.04 2.79 2.77 2c1dA1 ASN 279 HD21 0.09 0.37 0.14 -0.04 7.03 7.59 2c1dA1 ASN 279 HD22 0.13 -0.11 0.09 -0.04 7.74 7.81 2c1dA1 GLY 280 H 0.01 0.53 0.27 -0.55 8.43 8.70 2c1dA1 GLY 280 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 2c1dA1 GLY 280 HA3 -0.01 0.18 0.72 -0.51 4.01 4.38 2c1dA1 LEU 281 H -0.00 0.44 -0.32 -0.55 8.37 7.95 2c1dA1 LEU 281 HA -0.01 0.03 0.52 -0.75 4.35 4.14 2c1dA1 LEU 281 HB2 0.02 0.09 0.05 -0.04 1.64 1.76 2c1dA1 LEU 281 HB3 0.02 0.01 0.03 -0.04 1.64 1.67 2c1dA1 LEU 281 HG -0.01 0.08 -0.24 -0.04 1.64 1.43 2c1dA1 LEU 281 HD13 0.04 -0.05 -0.22 -0.04 0.93 0.65 2c1dA1 LEU 281 HD23 0.01 -0.00 -0.42 -0.04 0.89 0.43 2c1dA1 SER 282 H -0.02 0.42 0.24 -0.55 8.46 8.56 2c1dA1 SER 282 HA -0.01 0.20 0.61 -0.75 4.49 4.54 2c1dA1 SER 282 HB2 -0.05 -0.08 -0.01 -0.04 3.95 3.77 2c1dA1 SER 282 HB3 -0.04 0.07 -0.05 -0.04 3.93 3.87 2c1dA1 VAL 283 H -0.00 0.77 0.25 -0.55 8.24 8.70 2c1dA1 VAL 283 HA 0.02 0.21 0.72 -0.75 4.13 4.31 2c1dA1 VAL 283 HB -0.01 0.15 0.10 -0.04 2.12 2.32 2c1dA1 VAL 283 HG13 0.01 -0.04 -0.20 -0.04 0.97 0.69 2c1dA1 VAL 283 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 2c1dA1 GLU 284 H 0.00 0.51 0.19 -0.55 8.60 8.75 2c1dA1 GLU 284 HA -0.06 0.08 0.41 -0.75 4.29 3.96 2c1dA1 GLU 284 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 2c1dA1 GLU 284 HB3 -0.06 -0.02 -0.06 -0.04 1.99 1.81 2c1dA1 GLU 284 HG2 -0.10 0.01 -0.12 -0.04 2.34 2.09 2c1dA1 GLU 284 HG3 -0.02 0.22 -0.14 -0.04 2.34 2.36 2c1dA1 GLY 285 H -0.00 0.14 -0.37 -0.55 8.43 7.66 2c1dA1 GLY 285 HA2 -0.01 0.06 -0.02 -0.51 4.01 3.53 2c1dA1 GLY 285 HA3 -0.02 0.10 0.65 -0.51 4.01 4.22 2c1dA1 VAL 286 H -0.01 0.29 -0.09 -0.55 8.24 7.88 2c1dA1 VAL 286 HA 0.00 0.46 0.70 -0.75 4.13 4.53 2c1dA1 VAL 286 HB 0.04 -0.06 -0.04 -0.04 2.12 2.02 2c1dA1 VAL 286 HG13 0.04 0.01 -0.11 -0.04 0.97 0.86 2c1dA1 VAL 286 HG23 0.01 -0.03 -0.08 -0.04 0.95 0.80 2c1dA1 SER 287 H -0.05 0.50 0.17 -0.55 8.46 8.54 2c1dA1 SER 287 HA 0.01 0.17 0.55 -0.75 4.49 4.47 2c1dA1 SER 287 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 2c1dA1 SER 287 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 2c1dA1 VAL 288 H 0.10 0.22 0.14 -0.55 8.24 8.16 2c1dA1 VAL 288 HA 0.11 0.21 0.93 -0.75 4.13 4.63 2c1dA1 VAL 288 HB 0.12 0.04 0.04 -0.04 2.12 2.28 2c1dA1 VAL 288 HG13 0.14 -0.00 -0.04 -0.04 0.97 1.02 2c1dA1 VAL 288 HG23 0.04 0.02 -0.16 -0.04 0.95 0.80 2c1dA1 ARG 289 H 0.07 0.64 0.28 -0.55 8.46 8.90 2c1dA1 ARG 289 HA 0.08 0.16 0.65 -0.75 4.34 4.47 2c1dA1 ARG 289 HB2 -0.01 0.01 -0.13 -0.04 1.90 1.74 2c1dA1 ARG 289 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 2c1dA1 ARG 289 HG2 -0.01 -0.10 -0.75 -0.04 1.67 0.78 2c1dA1 ARG 289 HG3 -0.07 -0.02 -0.24 -0.04 1.67 1.30 2c1dA1 ARG 289 HD2 0.07 0.03 -0.12 -0.04 3.22 3.16 2c1dA1 ARG 289 HD3 0.10 0.17 -0.09 -0.04 3.22 3.36 2c1dA1 HIS 290 H 0.15 0.21 0.05 -0.55 8.41 8.27 2c1dA1 HIS 290 HA 0.02 0.10 0.48 -0.75 4.63 4.48 2c1dA1 HIS 290 HB2 0.02 0.05 0.09 -0.04 3.26 3.39 2c1dA1 HIS 290 HB3 0.03 0.07 0.11 -0.04 3.20 3.36 2c1dA1 HIS 290 HD2 0.02 0.04 0.03 -0.04 6.97 7.01 2c1dA1 HIS 290 HE1 0.01 0.03 -0.00 -0.04 7.75 7.75