============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 11 1.000 6.211 -0.473 -7.077 -99.200 -91.000 HIS 19 0.900 3.411 -5.102 -23.452 -99.200 -91.000 HIS 27 0.900 8.878 1.770 -18.748 -99.200 -91.000 TYR 28 0.840 5.191 2.345 -15.904 -99.200 -91.000 TRP 34 1.040 0.573 10.504 -11.413 -99.200 -91.000 TRP6 34 1.020 -0.647 10.579 -9.383 -99.200 -91.000 PHE 35 1.000 4.173 2.280 -11.302 -99.200 -91.000 PHE 38 1.000 -4.291 -4.115 -13.588 -99.200 -91.000 HIS 40 0.900 -3.612 -11.453 -13.110 -99.200 -91.000 PHE 44 1.000 -5.392 -19.188 -20.402 -99.200 -91.000 PHE 51 1.000 -5.354 -8.694 -16.624 -99.200 -91.000 PHE 54 1.000 -7.630 -2.191 -14.167 -99.200 -91.000 TYR 58 0.840 -3.958 1.726 -22.358 -99.200 -91.000 PHE 61 1.000 -6.982 3.656 -15.488 -99.200 -91.000 PHE 77 1.000 7.319 -18.774 -22.551 -99.200 -91.000 HIS 79 0.900 1.473 -13.193 -17.314 -99.200 -91.000 TRP 82 1.040 -6.178 -14.746 -19.388 -99.200 -91.000 TRP6 82 1.020 -5.626 -13.326 -17.583 -99.200 -91.000 TRP 85 1.040 -9.880 -18.093 -24.439 -99.200 -91.000 TRP6 85 1.020 -11.501 -16.708 -23.404 -99.200 -91.000 HIS 89 0.900 -12.018 -17.957 -27.350 -99.200 -91.000 PHE 96 1.000 -3.729 -3.677 -19.059 -99.200 -91.000 HIS 114 0.900 -3.256 -9.729 2.053 -99.200 -91.000 HIS 120 0.900 -2.891 -19.870 -7.526 -99.200 -91.000 PHE 126 1.000 1.110 -2.426 -4.268 -99.200 -91.000 TYR 138 0.840 -3.274 -4.710 -0.163 -99.200 -91.000 TYR 139 0.840 -11.907 -3.916 -4.451 -99.200 -91.000 TRP 170 1.040 -14.540 16.600 -5.816 -99.200 -91.000 TRP6 170 1.020 -13.505 16.089 -7.883 -99.200 -91.000 TYR 199 0.840 -9.997 30.263 0.324 -99.200 -91.000 TRP 204 1.040 -10.159 27.047 14.090 -99.200 -91.000 TRP6 204 1.020 -8.601 25.261 14.063 -99.200 -91.000 TRP 205 1.040 -12.127 22.577 12.433 -99.200 -91.000 TRP6 205 1.020 -13.363 20.756 11.531 -99.200 -91.000 PHE 206 1.000 -15.538 21.112 6.160 -99.200 -91.000 TRP 208 1.040 -16.205 24.638 1.678 -99.200 -91.000 TRP6 208 1.020 -17.738 24.959 -0.064 -99.200 -91.000 TYR 223 0.840 -13.051 9.183 -14.614 -99.200 -91.000 TYR 236 0.840 -24.239 -14.450 -23.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cv4I1 PRO 2 HA -0.09 -0.05 0.16 -0.51 4.44 3.95 2cv4I1 PRO 2 HB2 -0.06 0.03 -0.06 -0.04 2.28 2.15 2cv4I1 PRO 2 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 2cv4I1 PRO 2 HG2 -0.03 -0.01 -0.02 -0.04 2.03 1.92 2cv4I1 PRO 2 HG3 -0.03 -0.01 0.02 -0.04 2.03 1.96 2cv4I1 PRO 2 HD2 -0.03 -0.02 0.03 -0.04 3.68 3.62 2cv4I1 PRO 2 HD3 -0.03 -0.02 0.03 -0.04 3.65 3.60 2cv4I1 GLY 3 H -0.13 0.19 0.11 -0.55 8.43 8.06 2cv4I1 GLY 3 HA2 -0.06 0.13 0.80 -0.51 4.01 4.37 2cv4I1 GLY 3 HA3 -0.11 0.09 0.24 -0.51 4.01 3.72 2cv4I1 SER 4 H -0.04 0.12 0.14 -0.55 8.46 8.13 2cv4I1 SER 4 HA -0.03 0.08 0.68 -0.75 4.49 4.46 2cv4I1 SER 4 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.92 2cv4I1 SER 4 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.00 2cv4I1 ILE 5 H 0.01 0.15 0.19 -0.55 8.25 8.05 2cv4I1 ILE 5 HA 0.08 0.22 0.71 -0.75 4.18 4.44 2cv4I1 ILE 5 HB 0.19 0.10 0.09 -0.04 1.89 2.24 2cv4I1 ILE 5 HG12 0.01 -0.15 0.07 -0.04 1.49 1.38 2cv4I1 ILE 5 HG13 0.08 0.25 -0.09 -0.04 1.21 1.40 2cv4I1 ILE 5 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 2cv4I1 ILE 5 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.74 2cv4I1 PRO 6 HA 0.04 0.05 0.56 -0.51 4.44 4.57 2cv4I1 PRO 6 HB2 0.21 -0.01 -0.05 -0.04 2.28 2.38 2cv4I1 PRO 6 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2cv4I1 PRO 6 HG2 -0.06 0.01 0.07 -0.04 2.03 2.00 2cv4I1 PRO 6 HG3 -0.04 0.09 0.05 -0.04 2.03 2.08 2cv4I1 PRO 6 HD2 0.32 0.18 0.11 -0.04 3.68 4.25 2cv4I1 PRO 6 HD3 0.11 0.14 -0.11 -0.04 3.65 3.75 2cv4I1 LEU 7 H 0.05 0.15 0.12 -0.55 8.37 8.15 2cv4I1 LEU 7 HA 0.08 0.24 1.00 -0.75 4.35 4.92 2cv4I1 LEU 7 HB2 0.03 -0.00 -0.04 -0.04 1.64 1.59 2cv4I1 LEU 7 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 2cv4I1 LEU 7 HG 0.03 0.00 -0.43 -0.04 1.64 1.20 2cv4I1 LEU 7 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2cv4I1 LEU 7 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 2cv4I1 ILE 8 H 0.05 0.13 0.08 -0.55 8.25 7.96 2cv4I1 ILE 8 HA 0.04 0.04 0.29 -0.75 4.18 3.80 2cv4I1 ILE 8 HB 0.03 -0.04 0.11 -0.04 1.89 1.95 2cv4I1 ILE 8 HG12 0.03 -0.02 -0.23 -0.04 1.49 1.23 2cv4I1 ILE 8 HG13 0.04 -0.02 0.01 -0.04 1.21 1.19 2cv4I1 ILE 8 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 2cv4I1 ILE 8 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2cv4I1 GLY 9 H 0.02 0.62 0.32 -0.55 8.43 8.84 2cv4I1 GLY 9 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.86 2cv4I1 GLY 9 HA3 0.01 0.11 0.67 -0.51 4.01 4.29 2cv4I1 GLU 10 H 0.03 0.57 -0.18 -0.55 8.60 8.47 2cv4I1 GLU 10 HA 0.01 0.08 0.70 -0.75 4.29 4.33 2cv4I1 GLU 10 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 2cv4I1 GLU 10 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 2cv4I1 GLU 10 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2cv4I1 GLU 10 HG3 0.02 0.16 -0.08 -0.04 2.34 2.40 2cv4I1 ARG 11 H 0.01 0.07 0.17 -0.55 8.46 8.15 2cv4I1 ARG 11 HA 0.03 0.16 0.61 -0.75 4.34 4.40 2cv4I1 ARG 11 HB2 0.02 -0.09 0.14 -0.04 1.90 1.93 2cv4I1 ARG 11 HB3 0.03 0.00 -0.05 -0.04 1.80 1.74 2cv4I1 ARG 11 HG2 0.04 0.26 0.05 -0.04 1.67 1.97 2cv4I1 ARG 11 HG3 0.02 -0.06 0.00 -0.04 1.67 1.58 2cv4I1 ARG 11 HD2 0.03 -0.10 -0.00 -0.04 3.22 3.11 2cv4I1 ARG 11 HD3 0.08 0.14 0.01 -0.04 3.22 3.40 2cv4I1 PHE 12 H 0.18 0.65 0.29 -0.55 8.34 8.92 2cv4I1 PHE 12 HA -0.01 0.05 0.45 -0.75 4.62 4.36 2cv4I1 PHE 12 HB2 -0.04 -0.05 -0.03 -0.04 3.15 2.99 2cv4I1 PHE 12 HB3 0.07 -0.06 0.08 -0.04 3.06 3.11 2cv4I1 PHE 12 HD2 -0.02 0.01 -0.25 -0.04 7.28 6.98 2cv4I1 PHE 12 HE2 -0.31 -0.02 -0.13 -0.04 7.38 6.88 2cv4I1 PHE 12 HZ -0.14 -0.05 -0.13 -0.04 7.32 6.96 2cv4I1 PRO 13 HA -0.08 -0.06 0.35 -0.51 4.44 4.14 2cv4I1 PRO 13 HB2 -0.28 -0.01 -0.05 -0.04 2.28 1.90 2cv4I1 PRO 13 HB3 -0.14 0.01 0.05 -0.04 2.02 1.91 2cv4I1 PRO 13 HG2 -0.34 0.10 0.03 -0.04 2.03 1.78 2cv4I1 PRO 13 HG3 -0.19 0.03 0.11 -0.04 2.03 1.94 2cv4I1 PRO 13 HD2 -1.39 0.04 0.10 -0.04 3.68 2.38 2cv4I1 PRO 13 HD3 -0.41 0.14 0.24 -0.04 3.65 3.58 2cv4I1 GLU 14 H -0.00 0.02 0.11 -0.55 8.60 8.19 2cv4I1 GLU 14 HA 0.10 0.41 0.57 -0.75 4.29 4.61 2cv4I1 GLU 14 HB2 0.04 -0.01 0.14 -0.04 2.09 2.21 2cv4I1 GLU 14 HB3 0.02 -0.05 0.13 -0.04 1.99 2.06 2cv4I1 GLU 14 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 2cv4I1 GLU 14 HG3 0.06 0.12 0.10 -0.04 2.34 2.58 2cv4I1 GLU 16 HA -0.00 -0.04 0.44 -0.75 4.29 3.93 2cv4I1 GLU 16 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 2cv4I1 GLU 16 HB3 -0.01 -0.02 -0.06 -0.04 1.99 1.86 2cv4I1 GLU 16 HG2 0.00 -0.06 0.02 -0.04 2.34 2.27 2cv4I1 GLU 16 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2cv4I1 VAL 17 H -0.02 0.69 0.40 -0.55 8.24 8.75 2cv4I1 VAL 17 HA -0.01 0.18 0.96 -0.75 4.13 4.51 2cv4I1 VAL 17 HB -0.01 -0.01 0.00 -0.04 2.12 2.06 2cv4I1 VAL 17 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 2cv4I1 VAL 17 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 2cv4I1 THR 18 H -0.01 0.22 0.22 -0.55 8.28 8.16 2cv4I1 THR 18 HA -0.03 0.11 0.81 -0.75 4.39 4.52 2cv4I1 THR 18 HB -0.03 0.08 0.25 -0.04 4.32 4.58 2cv4I1 THR 18 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.04 2cv4I1 THR 19 H -0.03 0.43 0.08 -0.55 8.28 8.21 2cv4I1 THR 19 HA 0.02 0.21 1.18 -0.75 4.39 5.04 2cv4I1 THR 19 HB -0.06 -0.08 -0.11 -0.04 4.32 4.02 2cv4I1 THR 19 HG23 -0.07 0.05 -0.30 -0.04 1.22 0.86 2cv4I1 ASP 20 H 0.04 0.58 0.30 -0.55 8.40 8.77 2cv4I1 ASP 20 HA 0.07 0.03 0.44 -0.75 4.63 4.41 2cv4I1 ASP 20 HB2 -0.11 -0.66 0.33 -0.04 2.71 2.22 2cv4I1 ASP 20 HB3 0.05 0.18 -0.12 -0.04 2.70 2.77 2cv4I1 HIS 21 H 0.05 0.02 -0.44 -0.55 8.41 7.49 2cv4I1 HIS 21 HA -0.03 0.24 0.90 -0.75 4.63 4.98 2cv4I1 HIS 21 HB2 -0.05 0.00 -0.05 -0.04 3.26 3.13 2cv4I1 HIS 21 HB3 -0.03 0.04 0.10 -0.04 3.20 3.27 2cv4I1 HIS 21 HD2 0.00 0.03 -0.02 -0.04 6.97 6.93 2cv4I1 HIS 21 HE1 -0.08 0.09 -0.32 -0.04 7.75 7.39 2cv4I1 GLY 22 H 0.03 0.40 -0.18 -0.55 8.43 8.14 2cv4I1 GLY 22 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2cv4I1 GLY 22 HA3 0.00 0.28 0.96 -0.51 4.01 4.74 2cv4I1 VAL 23 H -0.02 0.10 0.19 -0.55 8.24 7.96 2cv4I1 VAL 23 HA -0.04 0.21 0.77 -0.75 4.13 4.32 2cv4I1 VAL 23 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 2cv4I1 VAL 23 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.79 2cv4I1 VAL 23 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 2cv4I1 ILE 24 H -0.06 0.62 0.40 -0.55 8.25 8.66 2cv4I1 ILE 24 HA -0.12 0.13 0.73 -0.75 4.18 4.17 2cv4I1 ILE 24 HB -0.17 -0.03 -0.06 -0.04 1.89 1.59 2cv4I1 ILE 24 HG12 -0.39 0.08 -0.19 -0.04 1.49 0.94 2cv4I1 ILE 24 HG13 -0.16 0.06 -0.78 -0.04 1.21 0.29 2cv4I1 ILE 24 HG23 -0.48 0.00 -0.20 -0.04 0.93 0.21 2cv4I1 ILE 24 HD13 -0.29 -0.02 -0.17 -0.04 0.88 0.36 2cv4I1 LYS 25 H -0.02 0.19 0.14 -0.55 8.42 8.17 2cv4I1 LYS 25 HA -0.01 0.23 1.12 -0.75 4.32 4.92 2cv4I1 LYS 25 HB2 0.00 0.02 0.02 -0.04 1.87 1.87 2cv4I1 LYS 25 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 2cv4I1 LYS 25 HG2 0.03 0.08 -0.04 -0.04 1.46 1.49 2cv4I1 LYS 25 HG3 0.02 0.12 0.10 -0.04 1.46 1.65 2cv4I1 LYS 25 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2cv4I1 LYS 25 HD3 0.02 -0.09 -0.07 -0.04 1.68 1.50 2cv4I1 LYS 25 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 2cv4I1 LYS 25 HE3 0.02 0.05 -0.03 -0.04 2.99 2.98 2cv4I1 LEU 26 H 0.04 0.34 0.18 -0.55 8.37 8.38 2cv4I1 LEU 26 HA -0.02 0.02 0.86 -0.75 4.35 4.46 2cv4I1 LEU 26 HB2 0.20 0.10 0.02 -0.04 1.64 1.93 2cv4I1 LEU 26 HB3 0.01 0.08 -0.05 -0.04 1.64 1.65 2cv4I1 LEU 26 HG -0.05 -0.05 -0.28 -0.04 1.64 1.21 2cv4I1 LEU 26 HD13 -0.05 0.02 -0.15 -0.04 0.93 0.71 2cv4I1 LEU 26 HD23 -0.34 0.02 -0.20 -0.04 0.89 0.33 2cv4I1 PRO 27 HA 0.01 0.06 0.36 -0.51 4.44 4.36 2cv4I1 PRO 27 HB2 0.36 -0.01 0.07 -0.04 2.28 2.65 2cv4I1 PRO 27 HB3 0.32 0.08 0.04 -0.04 2.02 2.42 2cv4I1 PRO 27 HG2 0.14 -0.02 -0.08 -0.04 2.03 2.03 2cv4I1 PRO 27 HG3 0.21 0.16 0.11 -0.04 2.03 2.46 2cv4I1 PRO 27 HD2 0.15 0.03 0.36 -0.04 3.68 4.18 2cv4I1 PRO 27 HD3 0.37 0.42 -0.18 -0.04 3.65 4.22 2cv4I1 ASP 28 H 0.07 0.22 -0.27 -0.55 8.40 7.87 2cv4I1 ASP 28 HA 0.04 0.06 0.32 -0.75 4.63 4.29 2cv4I1 ASP 28 HB2 0.01 0.00 -0.07 -0.04 2.71 2.61 2cv4I1 ASP 28 HB3 0.00 0.02 -0.04 -0.04 2.70 2.64 2cv4I1 HIS 29 H 0.01 0.59 -0.10 -0.55 8.41 8.36 2cv4I1 HIS 29 HA -0.16 0.04 0.42 -0.75 4.63 4.17 2cv4I1 HIS 29 HB2 -0.22 -0.14 0.17 -0.04 3.26 3.04 2cv4I1 HIS 29 HB3 -0.48 0.02 -0.00 -0.04 3.20 2.69 2cv4I1 HIS 29 HD2 -0.15 -0.04 0.05 -0.04 6.97 6.78 2cv4I1 HIS 29 HE1 -0.28 0.02 -0.08 -0.04 7.75 7.37 2cv4I1 TYR 30 H 0.01 0.34 -0.26 -0.55 8.29 7.83 2cv4I1 TYR 30 HA -0.03 0.15 0.74 -0.75 4.56 4.66 2cv4I1 TYR 30 HB2 0.11 0.04 -0.01 -0.04 3.06 3.16 2cv4I1 TYR 30 HB3 0.17 0.15 -0.20 -0.04 2.98 3.06 2cv4I1 TYR 30 HD2 -0.39 0.02 -0.11 -0.04 7.15 6.63 2cv4I1 TYR 30 HE2 -0.29 -0.02 -0.15 -0.04 6.85 6.35 2cv4I1 VAL 31 H 0.13 0.42 0.07 -0.55 8.24 8.31 2cv4I1 VAL 31 HA 0.08 0.17 0.48 -0.75 4.13 4.11 2cv4I1 VAL 31 HB 0.04 -0.09 0.08 -0.04 2.12 2.11 2cv4I1 VAL 31 HG13 0.02 0.05 -0.12 -0.04 0.97 0.88 2cv4I1 VAL 31 HG23 0.09 0.03 -0.25 -0.04 0.95 0.78 2cv4I1 SER 32 H -0.03 0.69 -0.06 -0.55 8.46 8.52 2cv4I1 SER 32 HA -0.01 0.01 0.34 -0.75 4.49 4.07 2cv4I1 SER 32 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.89 2cv4I1 SER 32 HB3 -0.05 0.03 0.11 -0.04 3.93 3.97 2cv4I1 GLN 33 H -0.01 0.35 -0.87 -0.55 8.47 7.40 2cv4I1 GLN 33 HA -0.01 0.15 0.93 -0.75 4.36 4.67 2cv4I1 GLN 33 HB2 0.04 0.06 0.05 -0.04 2.15 2.26 2cv4I1 GLN 33 HB3 0.02 -0.05 0.13 -0.04 2.02 2.07 2cv4I1 GLN 33 HG2 -0.10 -0.05 -0.06 -0.04 2.40 2.15 2cv4I1 GLN 33 HG3 -0.21 0.08 -0.10 -0.04 2.39 2.12 2cv4I1 GLN 33 HE21 -0.26 -0.14 -0.03 -0.04 6.97 6.49 2cv4I1 GLN 33 HE22 -0.73 0.75 0.19 -0.04 7.69 7.86 2cv4I1 GLY 34 H 0.05 0.74 0.02 -0.55 8.43 8.70 2cv4I1 GLY 34 HA2 0.08 0.03 0.43 -0.51 4.01 4.05 2cv4I1 GLY 34 HA3 0.08 -0.02 0.51 -0.51 4.01 4.07 2cv4I1 LYS 35 H 0.15 0.50 0.00 -0.55 8.42 8.53 2cv4I1 LYS 35 HA 0.27 0.28 1.12 -0.75 4.32 5.24 2cv4I1 LYS 35 HB2 0.26 -0.07 0.05 -0.04 1.87 2.07 2cv4I1 LYS 35 HB3 0.27 0.09 0.01 -0.04 1.79 2.13 2cv4I1 LYS 35 HG2 0.15 0.08 -0.02 -0.04 1.46 1.63 2cv4I1 LYS 35 HG3 0.13 0.07 -0.19 -0.04 1.46 1.43 2cv4I1 LYS 35 HD2 0.20 -0.06 -0.05 -0.04 1.69 1.74 2cv4I1 LYS 35 HD3 0.18 -0.03 -0.16 -0.04 1.68 1.63 2cv4I1 LYS 35 HE2 0.09 0.01 -0.06 -0.04 2.99 2.99 2cv4I1 LYS 35 HE3 0.09 0.02 -0.03 -0.04 2.99 3.02 2cv4I1 TRP 36 H 0.52 0.48 0.32 -0.55 7.97 8.75 2cv4I1 TRP 36 HA 0.02 0.11 0.55 -0.75 4.62 4.55 2cv4I1 TRP 36 HB2 0.02 0.03 0.04 -0.04 3.23 3.28 2cv4I1 TRP 36 HB3 -0.05 0.02 0.05 -0.04 3.23 3.21 2cv4I1 TRP 36 HD1 0.03 0.11 0.02 -0.04 7.22 7.34 2cv4I1 TRP 36 HE1 0.01 0.05 0.05 -0.04 10.20 10.28 2cv4I1 TRP 36 HE3 -0.04 0.01 -0.21 -0.04 7.59 7.30 2cv4I1 TRP 36 HZ2 -0.00 0.04 -0.02 -0.04 7.44 7.41 2cv4I1 TRP 36 HZ3 -0.02 -0.02 -0.15 -0.04 7.13 6.90 2cv4I1 TRP 36 HH2 -0.02 0.04 -0.16 -0.04 7.19 7.02 2cv4I1 PHE 37 H -0.14 0.48 0.29 -0.55 8.34 8.42 2cv4I1 PHE 37 HA -0.16 0.22 0.71 -0.75 4.62 4.64 2cv4I1 PHE 37 HB2 -0.78 0.02 -0.16 -0.04 3.15 2.19 2cv4I1 PHE 37 HB3 -0.85 0.04 -0.32 -0.04 3.06 1.88 2cv4I1 PHE 37 HD2 -0.28 0.08 -0.36 -0.04 7.28 6.67 2cv4I1 PHE 37 HE2 -0.44 -0.01 -0.09 -0.04 7.38 6.80 2cv4I1 PHE 37 HZ -1.30 0.01 -0.09 -0.04 7.32 5.89 2cv4I1 VAL 38 H -0.05 0.72 0.25 -0.55 8.24 8.62 2cv4I1 VAL 38 HA -0.04 0.26 1.00 -0.75 4.13 4.60 2cv4I1 VAL 38 HB -0.21 -0.00 0.15 -0.04 2.12 2.01 2cv4I1 VAL 38 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.74 2cv4I1 VAL 38 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.86 2cv4I1 LEU 39 H 0.06 0.65 0.29 -0.55 8.37 8.82 2cv4I1 LEU 39 HA -0.16 0.38 0.99 -0.75 4.35 4.82 2cv4I1 LEU 39 HB2 0.16 -0.05 -0.09 -0.04 1.64 1.61 2cv4I1 LEU 39 HB3 0.13 -0.04 0.11 -0.04 1.64 1.80 2cv4I1 LEU 39 HG -0.09 0.06 -0.18 -0.04 1.64 1.39 2cv4I1 LEU 39 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.76 2cv4I1 LEU 39 HD23 0.06 0.00 -0.44 -0.04 0.89 0.48 2cv4I1 PHE 40 H -0.72 0.46 0.34 -0.55 8.34 7.87 2cv4I1 PHE 40 HA 0.05 0.34 1.08 -0.75 4.62 5.34 2cv4I1 PHE 40 HB2 -0.04 0.10 0.05 -0.04 3.15 3.23 2cv4I1 PHE 40 HB3 -0.09 -0.04 0.01 -0.04 3.06 2.90 2cv4I1 PHE 40 HD2 -0.39 0.04 -0.23 -0.04 7.28 6.66 2cv4I1 PHE 40 HE2 -1.39 -0.05 -0.11 -0.04 7.38 5.80 2cv4I1 PHE 40 HZ -1.67 -0.02 -0.15 -0.04 7.32 5.45 2cv4I1 SER 41 H 0.21 0.63 0.32 -0.55 8.46 9.08 2cv4I1 SER 41 HA 0.08 0.13 1.12 -0.75 4.49 5.07 2cv4I1 SER 41 HB2 0.08 -0.04 0.05 -0.04 3.95 4.00 2cv4I1 SER 41 HB3 0.14 -0.07 -0.07 -0.04 3.93 3.89 2cv4I1 HIS 42 H -0.14 0.66 0.41 -0.55 8.41 8.79 2cv4I1 HIS 42 HA 0.18 0.19 0.54 -0.75 4.63 4.79 2cv4I1 HIS 42 HB2 0.27 -0.02 0.02 -0.04 3.26 3.49 2cv4I1 HIS 42 HB3 0.40 0.08 -0.19 -0.04 3.20 3.45 2cv4I1 HIS 42 HD2 0.03 -0.04 -0.36 -0.04 6.97 6.56 2cv4I1 HIS 42 HE1 0.21 -0.05 -0.24 -0.04 7.75 7.63 2cv4I1 PRO 43 HA 0.07 -0.13 0.56 -0.51 4.44 4.43 2cv4I1 PRO 43 HB2 -0.04 -0.03 -0.03 -0.04 2.28 2.14 2cv4I1 PRO 43 HB3 0.07 0.25 -0.04 -0.04 2.02 2.26 2cv4I1 PRO 43 HG2 0.05 -0.06 0.05 -0.04 2.03 2.03 2cv4I1 PRO 43 HG3 0.06 0.07 -0.01 -0.04 2.03 2.12 2cv4I1 PRO 43 HD2 0.24 0.03 0.15 -0.04 3.68 4.06 2cv4I1 PRO 43 HD3 0.15 0.24 0.04 -0.04 3.65 4.04 2cv4I1 ALA 44 H 0.12 0.21 -0.13 -0.55 8.40 8.05 2cv4I1 ALA 44 HA -0.01 -0.10 0.57 -0.75 4.34 4.05 2cv4I1 ALA 44 HB3 -0.10 0.06 -0.14 -0.04 1.41 1.19 2cv4I1 ASP 45 H -0.14 0.00 0.09 -0.55 8.40 7.80 2cv4I1 ASP 45 HA -1.98 0.07 0.41 -0.75 4.63 2.37 2cv4I1 ASP 45 HB2 -0.14 -0.05 0.05 -0.04 2.71 2.53 2cv4I1 ASP 45 HB3 -0.70 0.06 -0.02 -0.04 2.70 2.00 2cv4I1 PHE 46 H -3.47 0.11 0.16 -0.55 8.34 4.58 2cv4I1 PHE 46 HA -0.74 0.03 0.34 -0.75 4.62 3.49 2cv4I1 PHE 46 HB2 -0.43 0.23 -0.43 -0.04 3.15 2.48 2cv4I1 PHE 46 HB3 -0.37 0.01 0.19 -0.04 3.06 2.84 2cv4I1 PHE 46 HD2 -0.39 0.01 -0.09 -0.04 7.28 6.76 2cv4I1 PHE 46 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.23 2cv4I1 PHE 46 HZ 0.13 0.00 -0.33 -0.04 7.32 7.09 2cv4I1 THR 47 H -0.50 0.17 -0.02 -0.55 8.28 7.37 2cv4I1 THR 47 HA -0.11 0.18 0.75 -0.75 4.39 4.45 2cv4I1 THR 47 HB -0.06 -0.08 0.02 -0.04 4.32 4.16 2cv4I1 THR 47 HG23 -0.16 0.03 -0.24 -0.04 1.22 0.81 2cv4I1 PRO 48 HA 0.06 0.07 0.39 -0.51 4.44 4.45 2cv4I1 PRO 48 HB2 0.04 0.04 -0.01 -0.04 2.28 2.31 2cv4I1 PRO 48 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 2cv4I1 PRO 48 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 2cv4I1 PRO 48 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2cv4I1 PRO 48 HD2 -0.02 0.11 0.11 -0.04 3.68 3.84 2cv4I1 PRO 48 HD3 -0.05 0.22 0.23 -0.04 3.65 4.01 2cv4I1 VAL 49 H 0.05 0.14 -0.06 -0.55 8.24 7.82 2cv4I1 VAL 49 HA 0.08 0.07 0.29 -0.75 4.13 3.82 2cv4I1 VAL 49 HB 0.08 0.05 0.02 -0.04 2.12 2.23 2cv4I1 VAL 49 HG13 0.09 0.01 -0.06 -0.04 0.97 0.97 2cv4I1 VAL 49 HG23 0.05 0.02 -0.02 -0.04 0.95 0.95 2cv4I1 THR 51 HA 0.21 -0.14 0.35 -0.75 4.39 4.05 2cv4I1 THR 51 HB 0.19 0.14 0.07 -0.04 4.32 4.68 2cv4I1 THR 51 HG23 0.20 -0.01 -0.14 -0.04 1.22 1.23 2cv4I1 THR 52 H 0.15 0.66 -0.47 -0.55 8.28 8.08 2cv4I1 THR 52 HA 0.12 -0.01 0.44 -0.75 4.39 4.18 2cv4I1 THR 52 HB 0.06 -0.07 0.08 -0.04 4.32 4.36 2cv4I1 THR 52 HG23 0.09 0.04 0.03 -0.04 1.22 1.34 2cv4I1 GLU 53 H 0.18 0.56 0.15 -0.55 8.60 8.94 2cv4I1 GLU 53 HA 0.01 0.05 0.48 -0.75 4.29 4.08 2cv4I1 GLU 53 HB2 0.27 0.02 -0.03 -0.04 2.09 2.31 2cv4I1 GLU 53 HB3 0.11 -0.03 -0.05 -0.04 1.99 1.98 2cv4I1 GLU 53 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 2cv4I1 GLU 53 HG3 0.10 0.25 0.11 -0.04 2.34 2.76 2cv4I1 PHE 54 H 0.49 0.20 -0.15 -0.55 8.34 8.33 2cv4I1 PHE 54 HA 0.31 0.02 0.35 -0.75 4.62 4.54 2cv4I1 PHE 54 HB2 -0.21 0.11 0.13 -0.04 3.15 3.14 2cv4I1 PHE 54 HB3 -0.19 0.01 -0.04 -0.04 3.06 2.79 2cv4I1 PHE 54 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.09 2cv4I1 PHE 54 HE2 -0.12 0.02 -0.12 -0.04 7.38 7.12 2cv4I1 PHE 54 HZ 0.09 -0.05 -0.11 -0.04 7.32 7.21 2cv4I1 VAL 55 H 0.17 0.55 -0.23 -0.55 8.24 8.18 2cv4I1 VAL 55 HA 0.09 0.03 0.31 -0.75 4.13 3.80 2cv4I1 VAL 55 HB 0.09 0.15 0.13 -0.04 2.12 2.45 2cv4I1 VAL 55 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 2cv4I1 VAL 55 HG23 0.08 0.02 -0.01 -0.04 0.95 1.00 2cv4I1 SER 56 H 0.07 0.47 -0.22 -0.55 8.46 8.23 2cv4I1 SER 56 HA 0.00 0.02 0.42 -0.75 4.49 4.18 2cv4I1 SER 56 HB2 -0.04 0.09 0.16 -0.04 3.95 4.12 2cv4I1 SER 56 HB3 -0.15 0.10 0.20 -0.04 3.93 4.04 2cv4I1 PHE 57 H 0.14 0.60 -0.16 -0.55 8.34 8.37 2cv4I1 PHE 57 HA -0.02 -0.00 0.38 -0.75 4.62 4.22 2cv4I1 PHE 57 HB2 -0.14 0.11 0.13 -0.04 3.15 3.21 2cv4I1 PHE 57 HB3 -0.27 -0.03 -0.09 -0.04 3.06 2.62 2cv4I1 PHE 57 HD2 -0.60 0.05 -0.15 -0.04 7.28 6.54 2cv4I1 PHE 57 HE2 -0.75 0.00 -0.11 -0.04 7.38 6.49 2cv4I1 PHE 57 HZ -0.67 0.02 -0.11 -0.04 7.32 6.52 2cv4I1 ALA 58 H 0.30 0.70 -0.07 -0.55 8.40 8.79 2cv4I1 ALA 58 HA 0.34 -0.03 0.45 -0.75 4.34 4.35 2cv4I1 ALA 58 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 2cv4I1 ARG 59 H 0.12 0.70 -0.15 -0.55 8.46 8.57 2cv4I1 ARG 59 HA 0.09 0.02 0.45 -0.75 4.34 4.14 2cv4I1 ARG 59 HB2 0.04 0.10 0.13 -0.04 1.90 2.13 2cv4I1 ARG 59 HB3 0.04 -0.08 0.04 -0.04 1.80 1.76 2cv4I1 ARG 59 HG2 0.06 0.33 0.06 -0.04 1.67 2.08 2cv4I1 ARG 59 HG3 0.04 -0.09 -0.02 -0.04 1.67 1.56 2cv4I1 ARG 59 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 2cv4I1 ARG 59 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 2cv4I1 ARG 60 H 0.14 0.44 -0.35 -0.55 8.46 8.14 2cv4I1 ARG 60 HA 0.05 0.06 0.70 -0.75 4.34 4.40 2cv4I1 ARG 60 HB2 0.12 0.12 0.10 -0.04 1.90 2.19 2cv4I1 ARG 60 HB3 -0.08 -0.11 0.11 -0.04 1.80 1.68 2cv4I1 ARG 60 HG2 -0.09 -0.05 -0.02 -0.04 1.67 1.47 2cv4I1 ARG 60 HG3 -0.02 0.02 -0.10 -0.04 1.67 1.52 2cv4I1 ARG 60 HD2 -0.15 0.12 -0.12 -0.04 3.22 3.03 2cv4I1 ARG 60 HD3 -0.19 -0.07 -0.19 -0.04 3.22 2.73 2cv4I1 TYR 61 H 0.33 0.48 -0.48 -0.55 8.29 8.08 2cv4I1 TYR 61 HA 0.32 0.02 0.32 -0.75 4.56 4.46 2cv4I1 TYR 61 HB2 0.24 0.09 0.21 -0.04 3.06 3.55 2cv4I1 TYR 61 HB3 0.15 0.05 0.13 -0.04 2.98 3.27 2cv4I1 TYR 61 HD2 0.16 0.01 -0.08 -0.04 7.15 7.20 2cv4I1 TYR 61 HE2 0.15 -0.03 -0.03 -0.04 6.85 6.90 2cv4I1 GLU 62 H 0.17 0.24 -0.17 -0.55 8.60 8.30 2cv4I1 GLU 62 HA 0.03 0.07 0.45 -0.75 4.29 4.09 2cv4I1 GLU 62 HB2 0.06 0.02 0.07 -0.04 2.09 2.20 2cv4I1 GLU 62 HB3 0.04 0.00 -0.02 -0.04 1.99 1.98 2cv4I1 GLU 62 HG2 0.14 0.05 0.05 -0.04 2.34 2.54 2cv4I1 GLU 62 HG3 0.07 0.01 0.03 -0.04 2.34 2.41 2cv4I1 ASP 63 H 0.01 0.16 -0.25 -0.55 8.40 7.77 2cv4I1 ASP 63 HA -0.05 0.01 0.40 -0.75 4.63 4.24 2cv4I1 ASP 63 HB2 -0.18 0.24 0.16 -0.04 2.71 2.88 2cv4I1 ASP 63 HB3 -0.34 -0.02 -0.01 -0.04 2.70 2.29 2cv4I1 PHE 64 H 0.00 0.35 -0.26 -0.55 8.34 7.88 2cv4I1 PHE 64 HA -0.13 0.02 0.48 -0.75 4.62 4.24 2cv4I1 PHE 64 HB2 -0.21 0.06 0.12 -0.04 3.15 3.08 2cv4I1 PHE 64 HB3 -0.15 0.29 -0.03 -0.04 3.06 3.13 2cv4I1 PHE 64 HD2 -0.04 0.06 -0.17 -0.04 7.28 7.09 2cv4I1 PHE 64 HE2 -0.06 -0.02 -0.15 -0.04 7.38 7.10 2cv4I1 PHE 64 HZ -0.10 -0.05 -0.16 -0.04 7.32 6.98 2cv4I1 GLN 65 H -0.14 0.49 -0.02 -0.55 8.47 8.26 2cv4I1 GLN 65 HA -0.06 0.04 0.42 -0.75 4.36 4.01 2cv4I1 GLN 65 HB2 -0.07 0.06 0.15 -0.04 2.15 2.24 2cv4I1 GLN 65 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 2cv4I1 GLN 65 HG2 -0.71 0.30 0.14 -0.04 2.40 2.09 2cv4I1 GLN 65 HG3 -0.19 -0.08 -0.00 -0.04 2.39 2.07 2cv4I1 GLN 65 HE21 0.11 -0.02 -0.04 -0.04 6.97 6.99 2cv4I1 GLN 65 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.67 2cv4I1 ARG 66 H -0.05 0.63 -0.15 -0.55 8.46 8.35 2cv4I1 ARG 66 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 2cv4I1 ARG 66 HB2 -0.03 0.15 0.10 -0.04 1.90 2.09 2cv4I1 ARG 66 HB3 -0.01 -0.06 -0.02 -0.04 1.80 1.66 2cv4I1 ARG 66 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.61 2cv4I1 ARG 66 HG3 -0.01 0.16 -0.03 -0.04 1.67 1.75 2cv4I1 ARG 66 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2cv4I1 ARG 66 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2cv4I1 LEU 67 H -0.06 0.27 -0.55 -0.55 8.37 7.47 2cv4I1 LEU 67 HA -0.08 0.07 0.59 -0.75 4.35 4.18 2cv4I1 LEU 67 HB2 -0.11 0.10 0.02 -0.04 1.64 1.61 2cv4I1 LEU 67 HB3 -0.19 -0.05 0.07 -0.04 1.64 1.43 2cv4I1 LEU 67 HG -0.09 0.21 0.06 -0.04 1.64 1.78 2cv4I1 LEU 67 HD13 -0.18 -0.04 -0.04 -0.04 0.93 0.63 2cv4I1 LEU 67 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 2cv4I1 GLY 68 H -0.02 0.57 -0.28 -0.55 8.43 8.15 2cv4I1 GLY 68 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 2cv4I1 GLY 68 HA3 0.02 0.06 0.59 -0.51 4.01 4.16 2cv4I1 VAL 69 H 0.03 0.59 0.01 -0.55 8.24 8.31 2cv4I1 VAL 69 HA 0.16 0.29 1.12 -0.75 4.13 4.94 2cv4I1 VAL 69 HB 0.20 -0.00 0.02 -0.04 2.12 2.29 2cv4I1 VAL 69 HG13 0.17 -0.03 -0.34 -0.04 0.97 0.73 2cv4I1 VAL 69 HG23 -0.11 -0.00 -0.31 -0.04 0.95 0.49 2cv4I1 ASP 70 H 0.10 0.68 0.27 -0.55 8.40 8.90 2cv4I1 ASP 70 HA 0.03 0.13 0.73 -0.75 4.63 4.78 2cv4I1 ASP 70 HB2 0.07 0.10 0.07 -0.04 2.71 2.91 2cv4I1 ASP 70 HB3 0.01 0.01 -0.08 -0.04 2.70 2.60 2cv4I1 LEU 71 H 0.05 0.19 0.18 -0.55 8.37 8.25 2cv4I1 LEU 71 HA -0.29 0.28 0.97 -0.75 4.35 4.55 2cv4I1 LEU 71 HB2 -0.35 -0.05 0.05 -0.04 1.64 1.24 2cv4I1 LEU 71 HB3 -0.88 -0.00 -0.01 -0.04 1.64 0.70 2cv4I1 LEU 71 HG -0.40 0.03 -0.25 -0.04 1.64 0.97 2cv4I1 LEU 71 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.55 2cv4I1 LEU 71 HD23 -1.23 0.02 -0.10 -0.04 0.89 -0.46 2cv4I1 ILE 72 H -0.40 0.61 0.29 -0.55 8.25 8.21 2cv4I1 ILE 72 HA -0.15 0.19 0.54 -0.75 4.18 4.01 2cv4I1 ILE 72 HB -0.11 0.07 -0.12 -0.04 1.89 1.69 2cv4I1 ILE 72 HG12 -0.17 0.08 -0.20 -0.04 1.49 1.17 2cv4I1 ILE 72 HG13 -0.13 -0.02 -0.10 -0.04 1.21 0.92 2cv4I1 ILE 72 HG23 -0.26 -0.02 -0.20 -0.04 0.93 0.41 2cv4I1 ILE 72 HD13 -0.10 -0.03 -0.17 -0.04 0.88 0.54 2cv4I1 GLY 73 H -0.20 0.55 0.28 -0.55 8.43 8.52 2cv4I1 GLY 73 HA2 -1.12 0.34 1.03 -0.51 4.01 3.75 2cv4I1 GLY 73 HA3 -0.37 -0.04 0.40 -0.51 4.01 3.49 2cv4I1 LEU 74 H 0.02 0.32 0.30 -0.55 8.37 8.46 2cv4I1 LEU 74 HA 0.01 0.10 0.77 -0.75 4.35 4.48 2cv4I1 LEU 74 HB2 -0.03 0.08 -0.35 -0.04 1.64 1.30 2cv4I1 LEU 74 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2cv4I1 LEU 74 HG 0.02 -0.02 -0.06 -0.04 1.64 1.54 2cv4I1 LEU 74 HD13 0.05 -0.00 -0.22 -0.04 0.93 0.71 2cv4I1 LEU 74 HD23 0.02 0.00 -0.40 -0.04 0.89 0.47 2cv4I1 SER 75 H 0.07 0.56 0.26 -0.55 8.46 8.80 2cv4I1 SER 75 HA -0.28 0.38 0.85 -0.75 4.49 4.68 2cv4I1 SER 75 HB2 -0.74 0.07 -0.18 -0.04 3.95 3.05 2cv4I1 SER 75 HB3 0.26 0.04 -0.04 -0.04 3.93 4.14 2cv4I1 VAL 76 H -0.01 0.28 0.19 -0.55 8.24 8.15 2cv4I1 VAL 76 HA 0.01 0.30 0.46 -0.75 4.13 4.15 2cv4I1 VAL 76 HB 0.04 0.04 0.15 -0.04 2.12 2.31 2cv4I1 VAL 76 HG13 -0.04 -0.01 0.05 -0.04 0.97 0.93 2cv4I1 VAL 76 HG23 0.02 -0.00 0.17 -0.04 0.95 1.09 2cv4I1 ASP 77 H 0.08 -0.03 -0.12 -0.55 8.40 7.79 2cv4I1 ASP 77 HA 0.01 0.12 0.45 -0.75 4.63 4.46 2cv4I1 ASP 77 HB2 0.17 -0.02 0.04 -0.04 2.71 2.86 2cv4I1 ASP 77 HB3 0.04 -0.05 0.07 -0.04 2.70 2.72 2cv4I1 SER 78 H -0.04 0.06 0.15 -0.55 8.46 8.09 2cv4I1 SER 78 HA -0.17 0.22 0.49 -0.75 4.49 4.28 2cv4I1 SER 78 HB2 0.00 0.01 0.20 -0.04 3.95 4.12 2cv4I1 SER 78 HB3 0.04 0.15 0.17 -0.04 3.93 4.25 2cv4I1 VAL 79 H -0.37 0.23 0.16 -0.55 8.24 7.71 2cv4I1 VAL 79 HA -0.37 0.16 0.44 -0.75 4.13 3.61 2cv4I1 VAL 79 HB -0.24 0.07 0.02 -0.04 2.12 1.93 2cv4I1 VAL 79 HG13 -0.16 0.03 -0.10 -0.04 0.97 0.69 2cv4I1 VAL 79 HG23 -0.87 0.01 -0.04 -0.04 0.95 0.01 2cv4I1 PHE 80 H -0.45 0.05 -0.18 -0.55 8.34 7.21 2cv4I1 PHE 80 HA 0.05 0.16 0.41 -0.75 4.62 4.49 2cv4I1 PHE 80 HB2 0.02 -0.04 0.06 -0.04 3.15 3.14 2cv4I1 PHE 80 HB3 0.04 0.09 0.01 -0.04 3.06 3.16 2cv4I1 PHE 80 HD2 0.01 0.01 0.03 -0.04 7.28 7.29 2cv4I1 PHE 80 HE2 0.00 0.05 0.01 -0.04 7.38 7.40 2cv4I1 PHE 80 HZ 0.00 0.05 0.01 -0.04 7.32 7.34 2cv4I1 SER 81 H 0.10 0.04 -0.21 -0.55 8.46 7.85 2cv4I1 SER 81 HA 0.29 0.11 0.43 -0.75 4.49 4.57 2cv4I1 SER 81 HB2 0.08 0.06 0.05 -0.04 3.95 4.09 2cv4I1 SER 81 HB3 0.20 0.04 -0.01 -0.04 3.93 4.12 2cv4I1 HIS 82 H 0.02 0.35 -0.37 -0.55 8.41 7.87 2cv4I1 HIS 82 HA 0.19 0.01 0.33 -0.75 4.63 4.41 2cv4I1 HIS 82 HB2 0.01 0.11 0.18 -0.04 3.26 3.52 2cv4I1 HIS 82 HB3 0.04 0.00 -0.03 -0.04 3.20 3.17 2cv4I1 HIS 82 HD2 0.02 0.05 -0.26 -0.04 6.97 6.73 2cv4I1 HIS 82 HE1 0.08 -0.19 -0.17 -0.04 7.75 7.43 2cv4I1 ILE 83 H 0.14 0.54 -0.12 -0.55 8.25 8.26 2cv4I1 ILE 83 HA 0.08 0.07 0.48 -0.75 4.18 4.06 2cv4I1 ILE 83 HB 0.12 0.04 0.12 -0.04 1.89 2.13 2cv4I1 ILE 83 HG12 0.06 0.02 0.07 -0.04 1.49 1.60 2cv4I1 ILE 83 HG13 0.06 0.14 0.18 -0.04 1.21 1.55 2cv4I1 ILE 83 HG23 0.08 -0.00 -0.00 -0.04 0.93 0.96 2cv4I1 ILE 83 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 2cv4I1 LYS 84 H 0.22 0.44 -0.20 -0.55 8.42 8.33 2cv4I1 LYS 84 HA 0.23 0.05 0.40 -0.75 4.32 4.25 2cv4I1 LYS 84 HB2 0.41 -0.00 0.17 -0.04 1.87 2.40 2cv4I1 LYS 84 HB3 0.46 -0.02 0.01 -0.04 1.79 2.20 2cv4I1 LYS 84 HG2 0.23 0.17 0.05 -0.04 1.46 1.87 2cv4I1 LYS 84 HG3 0.20 -0.05 -0.02 -0.04 1.46 1.56 2cv4I1 LYS 84 HD2 0.18 -0.00 -0.01 -0.04 1.69 1.81 2cv4I1 LYS 84 HD3 0.14 -0.02 -0.01 -0.04 1.68 1.76 2cv4I1 LYS 84 HE2 0.15 -0.01 -0.00 -0.04 2.99 3.09 2cv4I1 LYS 84 HE3 0.25 -0.01 0.04 -0.04 2.99 3.23 2cv4I1 TRP 85 H 0.21 0.66 -0.14 -0.55 7.97 8.15 2cv4I1 TRP 85 HA -0.79 0.01 0.45 -0.75 4.62 3.54 2cv4I1 TRP 85 HB2 -1.04 -0.01 0.14 -0.04 3.23 2.28 2cv4I1 TRP 85 HB3 -0.39 0.14 0.21 -0.04 3.23 3.14 2cv4I1 TRP 85 HD1 -0.88 0.03 0.11 -0.04 7.22 6.44 2cv4I1 TRP 85 HE1 -0.40 0.12 0.06 -0.04 10.20 9.94 2cv4I1 TRP 85 HE3 -0.42 0.03 -0.01 -0.04 7.59 7.15 2cv4I1 TRP 85 HZ2 -0.33 0.29 0.12 -0.04 7.44 7.48 2cv4I1 TRP 85 HZ3 -1.06 0.01 -0.11 -0.04 7.13 5.94 2cv4I1 TRP 85 HH2 -1.05 0.05 -0.07 -0.04 7.19 6.07 2cv4I1 LYS 86 H 0.01 0.74 -0.03 -0.55 8.42 8.59 2cv4I1 LYS 86 HA -0.36 -0.01 0.41 -0.75 4.32 3.60 2cv4I1 LYS 86 HB2 -0.03 0.06 0.21 -0.04 1.87 2.08 2cv4I1 LYS 86 HB3 -0.10 -0.03 0.01 -0.04 1.79 1.63 2cv4I1 LYS 86 HG2 -0.33 -0.06 0.06 -0.04 1.46 1.09 2cv4I1 LYS 86 HG3 -0.21 0.07 0.06 -0.04 1.46 1.35 2cv4I1 LYS 86 HD2 -0.03 -0.07 -0.07 -0.04 1.69 1.48 2cv4I1 LYS 86 HD3 -0.10 0.06 -0.00 -0.04 1.68 1.60 2cv4I1 LYS 86 HE2 -0.30 -0.01 -0.05 -0.04 2.99 2.59 2cv4I1 LYS 86 HE3 -0.16 -0.13 -0.07 -0.04 2.99 2.59 2cv4I1 GLU 87 H 0.10 0.58 -0.31 -0.55 8.60 8.42 2cv4I1 GLU 87 HA 0.05 -0.01 0.41 -0.75 4.29 4.00 2cv4I1 GLU 87 HB2 0.10 0.00 0.12 -0.04 2.09 2.27 2cv4I1 GLU 87 HB3 0.19 0.09 0.23 -0.04 1.99 2.46 2cv4I1 GLU 87 HG2 0.15 -0.00 -0.21 -0.04 2.34 2.24 2cv4I1 GLU 87 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 2cv4I1 TRP 88 H 0.40 0.61 -0.08 -0.55 7.97 8.35 2cv4I1 TRP 88 HA 0.23 -0.01 0.40 -0.75 4.62 4.48 2cv4I1 TRP 88 HB2 0.32 0.02 0.15 -0.04 3.23 3.68 2cv4I1 TRP 88 HB3 0.21 0.09 0.20 -0.04 3.23 3.69 2cv4I1 TRP 88 HD1 0.05 -0.01 0.01 -0.04 7.22 7.23 2cv4I1 TRP 88 HE1 -0.47 -0.00 -0.02 -0.04 10.20 9.67 2cv4I1 TRP 88 HE3 0.04 0.10 -0.46 -0.04 7.59 7.22 2cv4I1 TRP 88 HZ2 -0.15 0.01 -0.04 -0.04 7.44 7.22 2cv4I1 TRP 88 HZ3 0.07 0.02 -0.09 -0.04 7.13 7.08 2cv4I1 TRP 88 HH2 0.06 0.02 -0.08 -0.04 7.19 7.16 2cv4I1 ILE 89 H 0.27 0.56 -0.10 -0.55 8.25 8.43 2cv4I1 ILE 89 HA 0.32 -0.02 0.44 -0.75 4.18 4.16 2cv4I1 ILE 89 HB -0.13 0.10 0.17 -0.04 1.89 2.00 2cv4I1 ILE 89 HG12 0.20 -0.03 0.02 -0.04 1.49 1.64 2cv4I1 ILE 89 HG13 0.07 0.05 0.08 -0.04 1.21 1.37 2cv4I1 ILE 89 HG23 -0.01 0.04 -0.07 -0.04 0.93 0.85 2cv4I1 ILE 89 HD13 -1.00 -0.03 -0.03 -0.04 0.88 -0.22 2cv4I1 GLU 90 H 0.00 0.51 -0.12 -0.55 8.60 8.45 2cv4I1 GLU 90 HA -0.05 0.00 0.18 -0.75 4.29 3.67 2cv4I1 GLU 90 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.07 2cv4I1 GLU 90 HB3 -0.02 0.11 0.12 -0.04 1.99 2.16 2cv4I1 GLU 90 HG2 -0.04 0.01 -0.21 -0.04 2.34 2.06 2cv4I1 GLU 90 HG3 -0.04 -0.06 -0.19 -0.04 2.34 2.01 2cv4I1 ARG 91 H -0.04 0.52 -0.14 -0.55 8.46 8.24 2cv4I1 ARG 91 HA -0.13 0.07 0.53 -0.75 4.34 4.05 2cv4I1 ARG 91 HB2 -0.06 -0.03 0.07 -0.04 1.90 1.84 2cv4I1 ARG 91 HB3 -0.08 0.05 0.14 -0.04 1.80 1.87 2cv4I1 ARG 91 HG2 -0.55 0.01 -0.17 -0.04 1.67 0.92 2cv4I1 ARG 91 HG3 -0.21 -0.02 0.04 -0.04 1.67 1.45 2cv4I1 ARG 91 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2cv4I1 ARG 91 HD3 -0.12 -0.04 -0.02 -0.04 3.22 3.00 2cv4I1 HIS 92 H -0.34 0.65 0.07 -0.55 8.41 8.24 2cv4I1 HIS 92 HA -0.36 0.19 0.84 -0.75 4.63 4.55 2cv4I1 HIS 92 HB2 -1.96 0.05 0.07 -0.04 3.26 1.38 2cv4I1 HIS 92 HB3 -0.74 -0.04 0.04 -0.04 3.20 2.41 2cv4I1 HIS 92 HD2 -0.19 -0.02 0.01 -0.04 6.97 6.72 2cv4I1 HIS 92 HE1 -0.21 -0.04 -0.01 -0.04 7.75 7.44 2cv4I1 ILE 93 H -0.15 0.43 0.03 -0.55 8.25 8.01 2cv4I1 ILE 93 HA -0.03 0.22 0.91 -0.75 4.18 4.53 2cv4I1 ILE 93 HB 0.03 0.13 0.14 -0.04 1.89 2.15 2cv4I1 ILE 93 HG12 0.11 0.06 -0.11 -0.04 1.49 1.51 2cv4I1 ILE 93 HG13 0.02 -0.08 -0.18 -0.04 1.21 0.92 2cv4I1 ILE 93 HG23 0.06 -0.02 0.01 -0.04 0.93 0.95 2cv4I1 ILE 93 HD13 0.30 -0.02 -0.05 -0.04 0.88 1.06 2cv4I1 GLY 94 H -0.09 0.19 -0.14 -0.55 8.43 7.85 2cv4I1 GLY 94 HA2 -0.06 0.13 0.32 -0.51 4.01 3.89 2cv4I1 GLY 94 HA3 -0.04 0.08 0.53 -0.51 4.01 4.07 2cv4I1 VAL 95 H -0.03 0.19 -0.21 -0.55 8.24 7.64 2cv4I1 VAL 95 HA -0.02 0.16 1.00 -0.75 4.13 4.52 2cv4I1 VAL 95 HB 0.01 0.06 -0.13 -0.04 2.12 2.02 2cv4I1 VAL 95 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 2cv4I1 VAL 95 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.64 2cv4I1 ARG 96 H -0.04 0.17 0.08 -0.55 8.46 8.13 2cv4I1 ARG 96 HA -0.08 0.08 0.63 -0.75 4.34 4.21 2cv4I1 ARG 96 HB2 -0.05 0.01 0.01 -0.04 1.90 1.83 2cv4I1 ARG 96 HB3 -0.05 0.00 0.08 -0.04 1.80 1.79 2cv4I1 ARG 96 HG2 -0.10 -0.01 -0.46 -0.04 1.67 1.06 2cv4I1 ARG 96 HG3 -0.09 0.02 -0.12 -0.04 1.67 1.44 2cv4I1 ARG 96 HD2 -0.05 -0.02 -0.06 -0.04 3.22 3.06 2cv4I1 ARG 96 HD3 -0.06 0.02 -0.10 -0.04 3.22 3.04 2cv4I1 ILE 97 H -0.17 0.13 0.10 -0.55 8.25 7.77 2cv4I1 ILE 97 HA -0.27 0.13 0.57 -0.75 4.18 3.85 2cv4I1 ILE 97 HB -0.32 -0.03 0.16 -0.04 1.89 1.65 2cv4I1 ILE 97 HG12 -0.36 -0.04 -0.01 -0.04 1.49 1.05 2cv4I1 ILE 97 HG13 -0.08 -0.03 -0.07 -0.04 1.21 0.99 2cv4I1 ILE 97 HG23 -0.95 0.01 -0.11 -0.04 0.93 -0.16 2cv4I1 ILE 97 HD13 -0.11 0.03 -0.27 -0.04 0.88 0.48 2cv4I1 PRO 98 HA -0.18 0.20 0.69 -0.51 4.44 4.65 2cv4I1 PRO 98 HB2 -0.41 0.01 0.06 -0.04 2.28 1.89 2cv4I1 PRO 98 HB3 -0.23 0.01 -0.01 -0.04 2.02 1.75 2cv4I1 PRO 98 HG2 -1.11 0.01 0.01 -0.04 2.03 0.89 2cv4I1 PRO 98 HG3 -0.48 0.06 0.07 -0.04 2.03 1.63 2cv4I1 PRO 98 HD2 -0.22 0.00 0.21 -0.04 3.68 3.63 2cv4I1 PRO 98 HD3 -0.17 0.38 0.28 -0.04 3.65 4.10 2cv4I1 PHE 99 H -1.09 0.04 -0.21 -0.55 8.34 6.53 2cv4I1 PHE 99 HA 0.00 0.28 1.03 -0.75 4.62 5.18 2cv4I1 PHE 99 HB2 -0.06 0.28 -0.01 -0.04 3.15 3.32 2cv4I1 PHE 99 HB3 0.08 -0.04 -0.02 -0.04 3.06 3.05 2cv4I1 PHE 99 HD2 -0.14 0.12 -0.21 -0.04 7.28 7.02 2cv4I1 PHE 99 HE2 -0.12 -0.02 -0.16 -0.04 7.38 7.04 2cv4I1 PHE 99 HZ -0.19 -0.01 -0.03 -0.04 7.32 7.05 2cv4I1 PRO 100 HA -0.72 0.05 0.44 -0.51 4.44 3.71 2cv4I1 PRO 100 HB2 -0.24 -0.04 -0.10 -0.04 2.28 1.86 2cv4I1 PRO 100 HB3 -0.73 -0.01 0.04 -0.04 2.02 1.29 2cv4I1 PRO 100 HG2 -0.07 0.04 0.11 -0.04 2.03 2.07 2cv4I1 PRO 100 HG3 -0.08 0.06 0.03 -0.04 2.03 2.00 2cv4I1 PRO 100 HD2 0.13 0.23 0.29 -0.04 3.68 4.28 2cv4I1 PRO 100 HD3 -0.09 0.17 0.16 -0.04 3.65 3.85 2cv4I1 ILE 101 H -0.13 0.01 0.20 -0.55 8.25 7.78 2cv4I1 ILE 101 HA -0.05 0.15 0.93 -0.75 4.18 4.46 2cv4I1 ILE 101 HB -0.18 -0.10 0.01 -0.04 1.89 1.58 2cv4I1 ILE 101 HG12 0.21 0.08 -0.20 -0.04 1.49 1.54 2cv4I1 ILE 101 HG13 -0.08 0.03 -0.37 -0.04 1.21 0.75 2cv4I1 ILE 101 HG23 -0.14 0.04 -0.24 -0.04 0.93 0.54 2cv4I1 ILE 101 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.59 2cv4I1 ILE 102 H -0.03 0.91 0.12 -0.55 8.25 8.70 2cv4I1 ILE 102 HA 0.02 0.07 0.62 -0.75 4.18 4.14 2cv4I1 ILE 102 HB 0.01 -0.04 0.27 -0.04 1.89 2.09 2cv4I1 ILE 102 HG12 -0.03 -0.05 -0.12 -0.04 1.49 1.25 2cv4I1 ILE 102 HG13 -0.06 0.05 -0.00 -0.04 1.21 1.15 2cv4I1 ILE 102 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 2cv4I1 ILE 102 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.69 2cv4I1 ALA 103 H 0.05 0.64 0.38 -0.55 8.40 8.92 2cv4I1 ALA 103 HA 0.16 0.23 0.78 -0.75 4.34 4.75 2cv4I1 ALA 103 HB3 -0.18 -0.05 -0.00 -0.04 1.41 1.14 2cv4I1 ASP 104 H 0.05 0.60 0.07 -0.55 8.40 8.57 2cv4I1 ASP 104 HA 0.00 0.10 0.90 -0.75 4.63 4.88 2cv4I1 ASP 104 HB2 0.03 -0.00 -0.17 -0.04 2.71 2.53 2cv4I1 ASP 104 HB3 0.02 0.07 0.05 -0.04 2.70 2.80 2cv4I1 PRO 105 HA -0.01 0.32 0.47 -0.51 4.44 4.70 2cv4I1 PRO 105 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 2cv4I1 PRO 105 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 2cv4I1 PRO 105 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.97 2cv4I1 PRO 105 HG3 -0.05 -0.04 -0.13 -0.04 2.03 1.77 2cv4I1 PRO 105 HD2 -0.02 0.08 0.13 -0.04 3.68 3.83 2cv4I1 PRO 105 HD3 -0.03 0.17 -0.92 -0.04 3.65 2.83 2cv4I1 GLN 106 H -0.01 0.16 -0.13 -0.55 8.47 7.94 2cv4I1 GLN 106 HA -0.01 0.19 0.87 -0.75 4.36 4.65 2cv4I1 GLN 106 HB2 -0.00 -0.04 0.14 -0.04 2.15 2.21 2cv4I1 GLN 106 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 2cv4I1 GLN 106 HG2 -0.01 0.06 0.04 -0.04 2.40 2.44 2cv4I1 GLN 106 HG3 -0.01 -0.03 -0.19 -0.04 2.39 2.12 2cv4I1 GLN 106 HE21 -0.00 0.02 0.01 -0.04 6.97 6.95 2cv4I1 GLN 106 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 2cv4I1 GLY 107 H -0.01 0.19 0.08 -0.55 8.43 8.14 2cv4I1 GLY 107 HA2 0.01 0.12 0.23 -0.51 4.01 3.86 2cv4I1 GLY 107 HA3 0.00 0.05 0.35 -0.51 4.01 3.91 2cv4I1 THR 108 H -0.00 0.31 -0.90 -0.55 8.28 7.14 2cv4I1 THR 108 HA -0.00 0.04 0.29 -0.75 4.39 3.96 2cv4I1 THR 108 HB -0.00 -0.06 0.18 -0.04 4.32 4.41 2cv4I1 THR 108 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 2cv4I1 VAL 109 H 0.01 0.16 -0.03 -0.55 8.24 7.82 2cv4I1 VAL 109 HA -0.00 0.13 0.34 -0.75 4.13 3.84 2cv4I1 VAL 109 HB 0.02 -0.04 -0.01 -0.04 2.12 2.04 2cv4I1 VAL 109 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 2cv4I1 VAL 109 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 2cv4I1 ALA 110 H 0.02 -0.01 -0.39 -0.55 8.40 7.48 2cv4I1 ALA 110 HA 0.07 0.06 0.22 -0.75 4.34 3.94 2cv4I1 ALA 110 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 2cv4I1 ARG 111 H 0.02 1.32 0.05 -0.55 8.46 9.30 2cv4I1 ARG 111 HA 0.03 -0.04 0.45 -0.75 4.34 4.02 2cv4I1 ARG 111 HB2 0.01 0.06 0.03 -0.04 1.90 1.95 2cv4I1 ARG 111 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.75 2cv4I1 ARG 111 HG2 0.01 0.00 0.00 -0.04 1.67 1.65 2cv4I1 ARG 111 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 2cv4I1 ARG 111 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 2cv4I1 ARG 111 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.08 2cv4I1 ARG 112 H -0.00 0.74 -0.03 -0.55 8.46 8.61 2cv4I1 ARG 112 HA -0.02 -0.03 0.38 -0.75 4.34 3.92 2cv4I1 ARG 112 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 2cv4I1 ARG 112 HB3 -0.04 0.08 0.10 -0.04 1.80 1.90 2cv4I1 ARG 112 HG2 -0.06 0.00 -0.06 -0.04 1.67 1.52 2cv4I1 ARG 112 HG3 -0.11 0.02 -0.14 -0.04 1.67 1.41 2cv4I1 ARG 112 HD2 -0.04 -0.00 0.10 -0.04 3.22 3.24 2cv4I1 ARG 112 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12 2cv4I1 LEU 113 H 0.01 0.41 -0.44 -0.55 8.37 7.80 2cv4I1 LEU 113 HA -0.04 0.14 0.76 -0.75 4.35 4.45 2cv4I1 LEU 113 HB2 0.06 -0.01 0.02 -0.04 1.64 1.68 2cv4I1 LEU 113 HB3 0.04 -0.03 0.11 -0.04 1.64 1.72 2cv4I1 LEU 113 HG -0.14 0.03 -0.11 -0.04 1.64 1.38 2cv4I1 LEU 113 HD13 -0.11 -0.03 -0.14 -0.04 0.93 0.61 2cv4I1 LEU 113 HD23 -0.72 0.01 -0.07 -0.04 0.89 0.07 2cv4I1 GLY 114 H 0.05 0.60 -0.30 -0.55 8.43 8.24 2cv4I1 GLY 114 HA2 0.06 -0.04 0.39 -0.51 4.01 3.91 2cv4I1 GLY 114 HA3 0.09 0.23 0.45 -0.51 4.01 4.26 2cv4I1 LEU 115 H 0.16 0.54 -0.33 -0.55 8.37 8.19 2cv4I1 LEU 115 HA 0.33 0.15 0.49 -0.75 4.35 4.56 2cv4I1 LEU 115 HB2 0.16 -0.02 0.01 -0.04 1.64 1.75 2cv4I1 LEU 115 HB3 0.20 -0.13 0.06 -0.04 1.64 1.73 2cv4I1 LEU 115 HG 0.45 0.26 -0.15 -0.04 1.64 2.16 2cv4I1 LEU 115 HD13 0.23 -0.01 -0.13 -0.04 0.93 0.98 2cv4I1 LEU 115 HD23 0.42 -0.00 -0.06 -0.04 0.89 1.20 2cv4I1 LEU 116 H 0.11 0.17 -0.58 -0.55 8.37 7.52 2cv4I1 LEU 116 HA 0.10 0.08 0.64 -0.75 4.35 4.42 2cv4I1 LEU 116 HB2 0.05 -0.05 -0.07 -0.04 1.64 1.54 2cv4I1 LEU 116 HB3 0.04 0.04 0.08 -0.04 1.64 1.76 2cv4I1 LEU 116 HG 0.04 0.14 -0.08 -0.04 1.64 1.70 2cv4I1 LEU 116 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.70 2cv4I1 LEU 116 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 2cv4I1 HIS 117 H 0.21 0.17 0.01 -0.55 8.41 8.25 2cv4I1 HIS 117 HA -0.01 0.16 0.44 -0.75 4.63 4.46 2cv4I1 HIS 117 HB2 0.04 0.04 0.04 -0.04 3.26 3.34 2cv4I1 HIS 117 HB3 0.01 -0.09 -0.01 -0.04 3.20 3.07 2cv4I1 HIS 117 HD2 -0.06 0.18 -0.13 -0.04 6.97 6.92 2cv4I1 HIS 117 HE1 -0.21 -0.00 -0.03 -0.04 7.75 7.46 2cv4I1 ALA 118 H 0.10 0.16 0.03 -0.55 8.40 8.14 2cv4I1 ALA 118 HA 0.05 0.24 0.81 -0.75 4.34 4.68 2cv4I1 ALA 118 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2cv4I1 GLU 119 H 0.09 0.20 -0.27 -0.55 8.60 8.06 2cv4I1 GLU 119 HA 0.04 0.12 0.63 -0.75 4.29 4.32 2cv4I1 GLU 119 HB2 0.06 -0.08 -0.01 -0.04 2.09 2.02 2cv4I1 GLU 119 HB3 0.06 0.11 -0.13 -0.04 1.99 1.98 2cv4I1 GLU 119 HG2 0.04 0.02 0.08 -0.04 2.34 2.43 2cv4I1 GLU 119 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 2cv4I1 SER 120 H 0.07 0.05 -0.15 -0.55 8.46 7.88 2cv4I1 SER 120 HA 0.05 -0.07 0.38 -0.75 4.49 4.10 2cv4I1 SER 120 HB2 0.09 -0.05 -0.08 -0.04 3.95 3.88 2cv4I1 SER 120 HB3 0.13 0.20 0.06 -0.04 3.93 4.27 2cv4I1 ALA 121 H 0.03 0.01 0.09 -0.55 8.40 7.99 2cv4I1 ALA 121 HA 0.02 0.02 0.42 -0.75 4.34 4.05 2cv4I1 ALA 121 HB3 0.01 -0.02 0.08 -0.04 1.41 1.43 2cv4I1 THR 122 H -0.01 -0.03 0.11 -0.55 8.28 7.80 2cv4I1 THR 122 HA -0.08 -0.12 0.36 -0.75 4.39 3.79 2cv4I1 THR 122 HB -0.27 -0.09 0.10 -0.04 4.32 4.02 2cv4I1 THR 122 HG23 -0.07 -0.03 -0.35 -0.04 1.22 0.73 2cv4I1 HIS 123 H -0.17 -0.04 0.09 -0.55 8.41 7.74 2cv4I1 HIS 123 HA 0.00 -0.04 0.51 -0.75 4.63 4.36 2cv4I1 HIS 123 HB2 0.02 0.34 0.19 -0.04 3.26 3.77 2cv4I1 HIS 123 HB3 0.02 -0.05 0.06 -0.04 3.20 3.18 2cv4I1 HIS 123 HD2 0.00 0.10 -0.13 -0.04 6.97 6.90 2cv4I1 HIS 123 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 2cv4I1 THR 124 H 0.08 0.00 0.13 -0.55 8.28 7.95 2cv4I1 THR 124 HA 0.09 0.10 0.49 -0.75 4.39 4.32 2cv4I1 THR 124 HB 0.04 -0.06 0.01 -0.04 4.32 4.28 2cv4I1 THR 124 HG23 0.11 0.08 -0.23 -0.04 1.22 1.13 2cv4I1 VAL 125 H 0.11 0.42 0.27 -0.55 8.24 8.49 2cv4I1 VAL 125 HA 0.06 0.06 0.41 -0.75 4.13 3.90 2cv4I1 VAL 125 HB 0.07 -0.00 -0.03 -0.04 2.12 2.12 2cv4I1 VAL 125 HG13 -0.25 -0.00 0.01 -0.04 0.97 0.68 2cv4I1 VAL 125 HG23 0.02 0.16 0.14 -0.04 0.95 1.23 2cv4I1 ARG 126 H 0.08 0.22 0.12 -0.55 8.46 8.34 2cv4I1 ARG 126 HA 0.16 0.24 0.68 -0.75 4.34 4.66 2cv4I1 ARG 126 HB2 0.15 0.35 0.22 -0.04 1.90 2.58 2cv4I1 ARG 126 HB3 0.15 -0.12 0.23 -0.04 1.80 2.02 2cv4I1 ARG 126 HG2 0.17 -0.01 0.05 -0.04 1.67 1.83 2cv4I1 ARG 126 HG3 0.13 -0.04 -0.02 -0.04 1.67 1.70 2cv4I1 ARG 126 HD2 0.15 0.50 0.06 -0.04 3.22 3.89 2cv4I1 ARG 126 HD3 0.11 -0.14 0.07 -0.04 3.22 3.21 2cv4I1 GLY 127 H 0.15 0.30 -0.17 -0.55 8.43 8.17 2cv4I1 GLY 127 HA2 -0.19 0.33 0.93 -0.51 4.01 4.57 2cv4I1 GLY 127 HA3 -0.00 -0.03 0.28 -0.51 4.01 3.75 2cv4I1 VAL 128 H -0.42 0.78 0.43 -0.55 8.24 8.48 2cv4I1 VAL 128 HA 0.11 0.17 1.04 -0.75 4.13 4.70 2cv4I1 VAL 128 HB -0.07 0.05 0.14 -0.04 2.12 2.19 2cv4I1 VAL 128 HG13 0.04 -0.04 -0.30 -0.04 0.97 0.64 2cv4I1 VAL 128 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.77 2cv4I1 PHE 129 H 0.30 0.70 0.33 -0.55 8.34 9.12 2cv4I1 PHE 129 HA -0.02 0.37 1.12 -0.75 4.62 5.33 2cv4I1 PHE 129 HB2 0.05 -0.08 0.15 -0.04 3.15 3.23 2cv4I1 PHE 129 HB3 0.05 -0.04 -0.05 -0.04 3.06 2.98 2cv4I1 PHE 129 HD2 0.10 0.01 -0.13 -0.04 7.28 7.21 2cv4I1 PHE 129 HE2 0.10 -0.03 -0.12 -0.04 7.38 7.29 2cv4I1 PHE 129 HZ 0.16 0.23 -0.03 -0.04 7.32 7.65 2cv4I1 ILE 130 H 0.05 0.56 0.24 -0.55 8.25 8.55 2cv4I1 ILE 130 HA -0.01 0.17 0.87 -0.75 4.18 4.45 2cv4I1 ILE 130 HB 0.08 -0.11 0.11 -0.04 1.89 1.93 2cv4I1 ILE 130 HG12 0.08 0.04 -0.16 -0.04 1.49 1.41 2cv4I1 ILE 130 HG13 0.04 0.05 -0.24 -0.04 1.21 1.02 2cv4I1 ILE 130 HG23 0.26 0.00 -0.16 -0.04 0.93 0.99 2cv4I1 ILE 130 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.83 2cv4I1 VAL 131 H -0.32 0.65 0.29 -0.55 8.24 8.31 2cv4I1 VAL 131 HA -0.31 0.27 1.04 -0.75 4.13 4.38 2cv4I1 VAL 131 HB -1.61 -0.03 0.12 -0.04 2.12 0.56 2cv4I1 VAL 131 HG13 -0.33 0.01 -0.31 -0.04 0.97 0.31 2cv4I1 VAL 131 HG23 -0.68 0.01 -0.31 -0.04 0.95 -0.06 2cv4I1 ASP 132 H -0.56 0.52 0.27 -0.55 8.40 8.09 2cv4I1 ASP 132 HA -2.34 0.21 0.58 -0.75 4.63 2.33 2cv4I1 ASP 132 HB2 -1.52 -0.02 0.16 -0.04 2.71 1.29 2cv4I1 ASP 132 HB3 -1.88 0.09 0.06 -0.04 2.70 0.93 2cv4I1 ALA 133 H -1.10 0.21 0.07 -0.55 8.40 7.03 2cv4I1 ALA 133 HA -0.09 0.32 0.17 -0.75 4.34 3.98 2cv4I1 ALA 133 HB3 0.08 0.03 -0.07 -0.04 1.41 1.40 2cv4I1 ARG 134 H -0.29 -0.05 -0.75 -0.55 8.46 6.80 2cv4I1 ARG 134 HA -0.04 0.26 0.89 -0.75 4.34 4.69 2cv4I1 ARG 134 HB2 -0.10 -0.04 -0.08 -0.04 1.90 1.63 2cv4I1 ARG 134 HB3 -0.05 0.03 0.09 -0.04 1.80 1.83 2cv4I1 ARG 134 HG2 -0.05 0.07 -0.11 -0.04 1.67 1.54 2cv4I1 ARG 134 HG3 -0.14 -0.11 -0.13 -0.04 1.67 1.26 2cv4I1 ARG 134 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.13 2cv4I1 ARG 134 HD3 -0.05 0.03 -0.04 -0.04 3.22 3.12 2cv4I1 GLY 135 H -0.15 0.79 -0.06 -0.55 8.43 8.46 2cv4I1 GLY 135 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 2cv4I1 GLY 135 HA3 0.05 0.06 0.40 -0.51 4.01 4.01 2cv4I1 VAL 136 H -0.20 -0.02 -0.14 -0.55 8.24 7.33 2cv4I1 VAL 136 HA -0.02 0.27 0.85 -0.75 4.13 4.48 2cv4I1 VAL 136 HB -0.15 -0.13 -0.04 -0.04 2.12 1.76 2cv4I1 VAL 136 HG13 -0.04 0.07 -0.25 -0.04 0.97 0.71 2cv4I1 VAL 136 HG23 -0.05 0.02 -0.25 -0.04 0.95 0.63 2cv4I1 ILE 137 H 0.02 0.67 0.19 -0.55 8.25 8.58 2cv4I1 ILE 137 HA 0.00 0.14 0.63 -0.75 4.18 4.19 2cv4I1 ILE 137 HB 0.08 0.02 0.09 -0.04 1.89 2.04 2cv4I1 ILE 137 HG12 0.29 -0.01 -0.10 -0.04 1.49 1.62 2cv4I1 ILE 137 HG13 0.15 0.03 -0.11 -0.04 1.21 1.24 2cv4I1 ILE 137 HG23 0.17 -0.01 -0.17 -0.04 0.93 0.88 2cv4I1 ILE 137 HD13 0.17 0.01 -0.16 -0.04 0.88 0.86 2cv4I1 ARG 138 H -0.02 0.66 0.46 -0.55 8.46 9.01 2cv4I1 ARG 138 HA 0.00 0.14 0.94 -0.75 4.34 4.67 2cv4I1 ARG 138 HB2 0.07 0.03 -0.01 -0.04 1.90 1.95 2cv4I1 ARG 138 HB3 0.07 -0.01 0.04 -0.04 1.80 1.87 2cv4I1 ARG 138 HG2 -0.23 0.12 -0.12 -0.04 1.67 1.41 2cv4I1 ARG 138 HG3 -0.27 -0.04 -0.07 -0.04 1.67 1.25 2cv4I1 ARG 138 HD2 -0.06 0.09 -0.22 -0.04 3.22 2.99 2cv4I1 ARG 138 HD3 -0.17 -0.07 -0.12 -0.04 3.22 2.82 2cv4I1 THR 139 H 0.03 0.24 0.21 -0.55 8.28 8.21 2cv4I1 THR 139 HA 0.01 0.18 0.46 -0.75 4.39 4.29 2cv4I1 THR 139 HB 0.04 -0.07 -0.01 -0.04 4.32 4.24 2cv4I1 THR 139 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2cv4I1 LEU 141 HA -0.03 -0.10 0.29 -0.75 4.35 3.76 2cv4I1 LEU 141 HB2 -0.01 -0.03 0.07 -0.04 1.64 1.63 2cv4I1 LEU 141 HB3 0.23 -0.02 -0.02 -0.04 1.64 1.78 2cv4I1 LEU 141 HG -0.02 0.00 -0.15 -0.04 1.64 1.43 2cv4I1 LEU 141 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 2cv4I1 LEU 141 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 2cv4I1 TYR 142 H 0.11 0.11 0.04 -0.55 8.29 8.01 2cv4I1 TYR 142 HA 0.04 0.32 0.91 -0.75 4.56 5.07 2cv4I1 TYR 142 HB2 -0.01 -0.06 0.16 -0.04 3.06 3.10 2cv4I1 TYR 142 HB3 -0.11 -0.02 0.00 -0.04 2.98 2.81 2cv4I1 TYR 142 HD2 -0.06 -0.06 -0.09 -0.04 7.15 6.91 2cv4I1 TYR 142 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 2cv4I1 TYR 143 H 0.31 0.52 0.16 -0.55 8.29 8.74 2cv4I1 TYR 143 HA 0.03 0.07 0.64 -0.75 4.56 4.54 2cv4I1 TYR 143 HB2 0.04 0.04 0.14 -0.04 3.06 3.23 2cv4I1 TYR 143 HB3 0.03 0.25 0.05 -0.04 2.98 3.27 2cv4I1 TYR 143 HD2 0.00 0.06 -0.24 -0.04 7.15 6.93 2cv4I1 TYR 143 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 2cv4I1 PRO 144 HA 0.05 0.13 0.53 -0.51 4.44 4.64 2cv4I1 PRO 144 HB2 0.04 0.08 0.08 -0.04 2.28 2.44 2cv4I1 PRO 144 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 2cv4I1 PRO 144 HG2 0.06 0.00 -0.08 -0.04 2.03 1.98 2cv4I1 PRO 144 HG3 0.01 0.02 0.01 -0.04 2.03 2.03 2cv4I1 PRO 144 HD2 0.05 0.10 0.17 -0.04 3.68 3.96 2cv4I1 PRO 144 HD3 -0.07 0.14 0.15 -0.04 3.65 3.83 2cv4I1 GLU 146 HA 0.04 -0.08 0.30 -0.75 4.29 3.80 2cv4I1 GLU 146 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 2cv4I1 GLU 146 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 2cv4I1 GLU 146 HG2 0.04 0.06 -0.46 -0.04 2.34 1.94 2cv4I1 GLU 146 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.25 2cv4I1 LEU 147 H 0.09 0.61 -0.74 -0.55 8.37 7.79 2cv4I1 LEU 147 HA 0.08 0.08 0.93 -0.75 4.35 4.68 2cv4I1 LEU 147 HB2 0.07 -0.04 -0.21 -0.04 1.64 1.42 2cv4I1 LEU 147 HB3 0.13 0.01 0.04 -0.04 1.64 1.78 2cv4I1 LEU 147 HG 0.06 -0.06 -0.03 -0.04 1.64 1.57 2cv4I1 LEU 147 HD13 0.32 0.04 -0.25 -0.04 0.93 0.99 2cv4I1 LEU 147 HD23 0.07 -0.02 0.05 -0.04 0.89 0.95 2cv4I1 GLY 148 H 0.07 0.11 0.12 -0.55 8.43 8.18 2cv4I1 GLY 148 HA2 0.04 0.06 0.65 -0.51 4.01 4.25 2cv4I1 GLY 148 HA3 0.03 0.01 0.35 -0.51 4.01 3.89 2cv4I1 ARG 149 H -0.14 0.07 0.14 -0.55 8.46 7.98 2cv4I1 ARG 149 HA -0.69 0.12 0.40 -0.75 4.34 3.43 2cv4I1 ARG 149 HB2 -0.31 -0.04 0.02 -0.04 1.90 1.53 2cv4I1 ARG 149 HB3 -0.49 -0.05 -0.03 -0.04 1.80 1.18 2cv4I1 ARG 149 HG2 -1.24 0.02 -0.03 -0.04 1.67 0.39 2cv4I1 ARG 149 HG3 -0.37 0.03 0.05 -0.04 1.67 1.34 2cv4I1 ARG 149 HD2 -0.15 -0.05 -0.08 -0.04 3.22 2.90 2cv4I1 ARG 149 HD3 -0.14 0.12 -0.12 -0.04 3.22 3.05 2cv4I1 LEU 150 H -0.26 0.20 0.04 -0.55 8.37 7.80 2cv4I1 LEU 150 HA -0.11 0.22 0.78 -0.75 4.35 4.47 2cv4I1 LEU 150 HB2 0.01 0.08 0.10 -0.04 1.64 1.80 2cv4I1 LEU 150 HB3 -0.04 -0.14 0.26 -0.04 1.64 1.68 2cv4I1 LEU 150 HG -0.00 0.11 0.03 -0.04 1.64 1.74 2cv4I1 LEU 150 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2cv4I1 LEU 150 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.82 2cv4I1 VAL 151 H -0.28 0.32 -0.11 -0.55 8.24 7.62 2cv4I1 VAL 151 HA -0.39 0.05 0.32 -0.75 4.13 3.35 2cv4I1 VAL 151 HB -0.35 0.05 -0.02 -0.04 2.12 1.76 2cv4I1 VAL 151 HG13 -0.53 0.02 -0.16 -0.04 0.97 0.26 2cv4I1 VAL 151 HG23 -0.90 0.03 -0.09 -0.04 0.95 -0.05 2cv4I1 ASP 152 H -0.15 0.15 -0.25 -0.55 8.40 7.60 2cv4I1 ASP 152 HA -0.26 0.09 0.45 -0.75 4.63 4.16 2cv4I1 ASP 152 HB2 -0.06 -0.01 0.02 -0.04 2.71 2.61 2cv4I1 ASP 152 HB3 -0.02 0.05 -0.09 -0.04 2.70 2.60 2cv4I1 GLU 153 H -0.09 0.37 -0.30 -0.55 8.60 8.04 2cv4I1 GLU 153 HA 0.00 0.09 0.48 -0.75 4.29 4.10 2cv4I1 GLU 153 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 2cv4I1 GLU 153 HB3 -0.02 0.15 0.14 -0.04 1.99 2.22 2cv4I1 GLU 153 HG2 0.05 0.01 -0.02 -0.04 2.34 2.35 2cv4I1 GLU 153 HG3 0.03 0.00 -0.24 -0.04 2.34 2.09 2cv4I1 ILE 154 H -0.09 0.27 -0.17 -0.55 8.25 7.70 2cv4I1 ILE 154 HA 0.01 0.05 0.40 -0.75 4.18 3.89 2cv4I1 ILE 154 HB 0.03 0.16 0.07 -0.04 1.89 2.11 2cv4I1 ILE 154 HG12 -0.02 0.02 -0.06 -0.04 1.49 1.38 2cv4I1 ILE 154 HG13 -0.12 0.03 -0.01 -0.04 1.21 1.07 2cv4I1 ILE 154 HG23 0.17 -0.00 -0.11 -0.04 0.93 0.94 2cv4I1 ILE 154 HD13 -0.09 -0.00 -0.10 -0.04 0.88 0.65 2cv4I1 LEU 155 H -0.23 0.34 -0.34 -0.55 8.37 7.59 2cv4I1 LEU 155 HA -0.43 0.06 0.43 -0.75 4.35 3.65 2cv4I1 LEU 155 HB2 -0.73 0.10 0.16 -0.04 1.64 1.12 2cv4I1 LEU 155 HB3 -1.65 -0.01 -0.07 -0.04 1.64 -0.12 2cv4I1 LEU 155 HG -1.02 0.01 -0.07 -0.04 1.64 0.52 2cv4I1 LEU 155 HD13 -0.75 -0.01 -0.04 -0.04 0.93 0.09 2cv4I1 LEU 155 HD23 -1.32 0.00 -0.16 -0.04 0.89 -0.63 2cv4I1 ARG 156 H -0.08 0.43 -0.16 -0.55 8.46 8.10 2cv4I1 ARG 156 HA 0.29 0.01 0.43 -0.75 4.34 4.31 2cv4I1 ARG 156 HB2 0.14 0.06 0.17 -0.04 1.90 2.23 2cv4I1 ARG 156 HB3 0.09 0.07 0.13 -0.04 1.80 2.04 2cv4I1 ARG 156 HG2 0.24 -0.07 -0.02 -0.04 1.67 1.78 2cv4I1 ARG 156 HG3 0.19 0.01 0.09 -0.04 1.67 1.92 2cv4I1 ARG 156 HD2 0.14 0.47 0.03 -0.04 3.22 3.82 2cv4I1 ARG 156 HD3 0.08 -0.07 -0.02 -0.04 3.22 3.17 2cv4I1 ILE 157 H 0.02 0.55 -0.21 -0.55 8.25 8.06 2cv4I1 ILE 157 HA 0.05 0.01 0.33 -0.75 4.18 3.82 2cv4I1 ILE 157 HB 0.04 0.10 0.11 -0.04 1.89 2.09 2cv4I1 ILE 157 HG12 0.05 -0.04 0.00 -0.04 1.49 1.46 2cv4I1 ILE 157 HG13 0.04 0.17 0.07 -0.04 1.21 1.45 2cv4I1 ILE 157 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.78 2cv4I1 ILE 157 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.77 2cv4I1 VAL 158 H -0.01 0.48 -0.20 -0.55 8.24 7.96 2cv4I1 VAL 158 HA -0.09 -0.01 0.32 -0.75 4.13 3.60 2cv4I1 VAL 158 HB -0.11 0.08 0.06 -0.04 2.12 2.10 2cv4I1 VAL 158 HG13 -0.40 -0.01 -0.11 -0.04 0.97 0.41 2cv4I1 VAL 158 HG23 0.12 0.06 -0.01 -0.04 0.95 1.09 2cv4I1 LYS 159 H -0.03 0.74 -0.12 -0.55 8.42 8.46 2cv4I1 LYS 159 HA -0.09 0.03 0.43 -0.75 4.32 3.94 2cv4I1 LYS 159 HB2 0.22 0.01 0.08 -0.04 1.87 2.14 2cv4I1 LYS 159 HB3 0.23 0.06 0.20 -0.04 1.79 2.23 2cv4I1 LYS 159 HG2 0.18 -0.02 -0.03 -0.04 1.46 1.54 2cv4I1 LYS 159 HG3 0.17 -0.02 -0.36 -0.04 1.46 1.21 2cv4I1 LYS 159 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2cv4I1 LYS 159 HD3 0.07 0.02 -0.01 -0.04 1.68 1.71 2cv4I1 LYS 159 HE2 0.01 0.02 0.05 -0.04 2.99 3.04 2cv4I1 LYS 159 HE3 0.13 -0.02 -0.02 -0.04 2.99 3.04 2cv4I1 ALA 160 H 0.06 0.76 -0.00 -0.55 8.40 8.68 2cv4I1 ALA 160 HA -0.27 -0.03 0.38 -0.75 4.34 3.66 2cv4I1 ALA 160 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 2cv4I1 LEU 161 H -0.06 0.68 -0.19 -0.55 8.37 8.26 2cv4I1 LEU 161 HA -0.00 0.01 0.52 -0.75 4.35 4.13 2cv4I1 LEU 161 HB2 0.04 0.37 0.16 -0.04 1.64 2.18 2cv4I1 LEU 161 HB3 0.17 -0.02 -0.05 -0.04 1.64 1.70 2cv4I1 LEU 161 HG 0.21 -0.05 0.03 -0.04 1.64 1.79 2cv4I1 LEU 161 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 2cv4I1 LEU 161 HD23 0.26 -0.00 -0.11 -0.04 0.89 1.00 2cv4I1 LYS 162 H -0.25 0.62 -0.12 -0.55 8.42 8.12 2cv4I1 LYS 162 HA -0.03 -0.01 0.50 -0.75 4.32 4.03 2cv4I1 LYS 162 HB2 -0.31 0.16 0.22 -0.04 1.87 1.90 2cv4I1 LYS 162 HB3 -0.20 -0.06 0.07 -0.04 1.79 1.56 2cv4I1 LYS 162 HG2 -0.70 -0.09 0.07 -0.04 1.46 0.70 2cv4I1 LYS 162 HG3 -1.52 -0.02 0.05 -0.04 1.46 -0.07 2cv4I1 LYS 162 HD2 -1.42 -0.06 0.01 -0.04 1.69 0.18 2cv4I1 LYS 162 HD3 -0.61 0.00 0.01 -0.04 1.68 1.04 2cv4I1 LYS 162 HE2 -0.28 0.26 0.14 -0.04 2.99 3.08 2cv4I1 LYS 162 HE3 -0.24 -0.11 0.06 -0.04 2.99 2.65 2cv4I1 LEU 163 H -0.13 0.49 -0.20 -0.55 8.37 7.98 2cv4I1 LEU 163 HA -0.07 -0.02 0.39 -0.75 4.35 3.90 2cv4I1 LEU 163 HB2 -0.20 0.13 0.18 -0.04 1.64 1.71 2cv4I1 LEU 163 HB3 -0.28 0.02 -0.08 -0.04 1.64 1.26 2cv4I1 LEU 163 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 2cv4I1 LEU 163 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 2cv4I1 LEU 163 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.81 2cv4I1 GLY 164 H -0.14 0.69 -0.07 -0.55 8.43 8.37 2cv4I1 GLY 164 HA2 -0.11 -0.04 0.31 -0.51 4.01 3.67 2cv4I1 GLY 164 HA3 -0.08 0.10 0.33 -0.51 4.01 3.84 2cv4I1 ASP 165 H 0.03 0.53 -0.15 -0.55 8.40 8.26 2cv4I1 ASP 165 HA 0.05 -0.01 0.39 -0.75 4.63 4.31 2cv4I1 ASP 165 HB2 0.14 0.12 0.21 -0.04 2.71 3.14 2cv4I1 ASP 165 HB3 0.13 -0.06 0.01 -0.04 2.70 2.74 2cv4I1 SER 166 H 0.02 0.59 -0.09 -0.55 8.46 8.44 2cv4I1 SER 166 HA 0.04 0.03 0.45 -0.75 4.49 4.25 2cv4I1 SER 166 HB2 0.02 -0.08 0.06 -0.04 3.95 3.91 2cv4I1 SER 166 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 2cv4I1 LEU 167 H -0.01 0.55 -0.13 -0.55 8.37 8.24 2cv4I1 LEU 167 HA 0.01 0.08 0.70 -0.75 4.35 4.40 2cv4I1 LEU 167 HB2 -0.03 0.09 -0.03 -0.04 1.64 1.63 2cv4I1 LEU 167 HB3 0.00 -0.08 0.05 -0.04 1.64 1.57 2cv4I1 LEU 167 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 2cv4I1 LEU 167 HD13 -0.01 -0.05 -0.17 -0.04 0.93 0.66 2cv4I1 LEU 167 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2cv4I1 LYS 168 H 0.01 0.27 -0.41 -0.55 8.42 7.74 2cv4I1 LYS 168 HA 0.02 0.01 0.34 -0.75 4.32 3.93 2cv4I1 LYS 168 HB2 0.03 0.08 -0.18 -0.04 1.87 1.76 2cv4I1 LYS 168 HB3 0.03 -0.09 0.18 -0.04 1.79 1.87 2cv4I1 LYS 168 HG2 0.03 0.05 0.05 -0.04 1.46 1.55 2cv4I1 LYS 168 HG3 0.03 0.08 -0.17 -0.04 1.46 1.35 2cv4I1 LYS 168 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.62 2cv4I1 LYS 168 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 2cv4I1 LYS 168 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 2cv4I1 LYS 168 HE3 0.02 -0.09 0.00 -0.04 2.99 2.89 2cv4I1 ARG 169 H -0.02 0.41 0.07 -0.55 8.46 8.37 2cv4I1 ARG 169 HA 0.01 0.23 0.96 -0.75 4.34 4.79 2cv4I1 ARG 169 HB2 -0.07 -0.12 -0.14 -0.04 1.90 1.53 2cv4I1 ARG 169 HB3 -0.04 0.04 -0.04 -0.04 1.80 1.73 2cv4I1 ARG 169 HG2 0.01 0.32 -0.63 -0.04 1.67 1.34 2cv4I1 ARG 169 HG3 -0.00 -0.16 -0.19 -0.04 1.67 1.27 2cv4I1 ARG 169 HD2 0.04 -0.05 -0.53 -0.04 3.22 2.64 2cv4I1 ARG 169 HD3 0.06 0.13 -0.06 -0.04 3.22 3.31 2cv4I1 ALA 170 H -0.02 0.80 0.28 -0.55 8.40 8.91 2cv4I1 ALA 170 HA -0.06 0.13 0.84 -0.75 4.34 4.49 2cv4I1 ALA 170 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.31 2cv4I1 VAL 171 H -0.11 0.17 0.11 -0.55 8.24 7.86 2cv4I1 VAL 171 HA -0.31 0.20 0.87 -0.75 4.13 4.13 2cv4I1 VAL 171 HB -0.15 -0.05 0.07 -0.04 2.12 1.95 2cv4I1 VAL 171 HG13 -0.52 0.03 -0.09 -0.04 0.97 0.36 2cv4I1 VAL 171 HG23 -0.35 0.00 -0.14 -0.04 0.95 0.43 2cv4I1 PRO 172 HA -0.02 0.07 0.45 -0.51 4.44 4.42 2cv4I1 PRO 172 HB2 0.02 -0.04 0.01 -0.04 2.28 2.23 2cv4I1 PRO 172 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 2cv4I1 PRO 172 HG2 0.26 -0.02 -0.08 -0.04 2.03 2.14 2cv4I1 PRO 172 HG3 0.11 0.15 -0.07 -0.04 2.03 2.18 2cv4I1 PRO 172 HD2 -0.18 0.08 0.19 -0.04 3.68 3.73 2cv4I1 PRO 172 HD3 -0.06 0.14 0.24 -0.04 3.65 3.93 2cv4I1 ALA 173 H 0.02 0.07 0.13 -0.55 8.40 8.07 2cv4I1 ALA 173 HA 0.05 0.06 0.41 -0.75 4.34 4.10 2cv4I1 ALA 173 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 2cv4I1 ASP 174 H 0.06 0.13 0.16 -0.55 8.40 8.21 2cv4I1 ASP 174 HA 0.06 0.05 0.29 -0.75 4.63 4.28 2cv4I1 ASP 174 HB2 0.01 0.10 -0.20 -0.04 2.71 2.58 2cv4I1 ASP 174 HB3 0.00 0.03 0.06 -0.04 2.70 2.74 2cv4I1 TRP 175 H 0.25 0.34 -0.36 -0.55 7.97 7.66 2cv4I1 TRP 175 HA -0.04 -0.04 0.39 -0.75 4.62 4.17 2cv4I1 TRP 175 HB2 -0.03 0.16 -0.02 -0.04 3.23 3.29 2cv4I1 TRP 175 HB3 -0.02 -0.05 -0.05 -0.04 3.23 3.06 2cv4I1 TRP 175 HD1 -0.04 0.12 -0.07 -0.04 7.22 7.19 2cv4I1 TRP 175 HE1 -0.01 0.53 -0.06 -0.04 10.20 10.63 2cv4I1 TRP 175 HE3 -0.02 -0.03 -0.34 -0.04 7.59 7.17 2cv4I1 TRP 175 HZ2 -0.02 -0.03 -0.05 -0.04 7.44 7.30 2cv4I1 TRP 175 HZ3 -0.04 -0.04 -0.08 -0.04 7.13 6.93 2cv4I1 TRP 175 HH2 -0.05 -0.05 -0.20 -0.04 7.19 6.85 2cv4I1 PRO 176 HA -1.61 0.12 0.33 -0.51 4.44 2.77 2cv4I1 PRO 176 HB2 -1.07 -0.03 0.17 -0.04 2.28 1.30 2cv4I1 PRO 176 HB3 -3.00 0.03 0.09 -0.04 2.02 -0.90 2cv4I1 PRO 176 HG2 -0.52 0.01 -0.17 -0.04 2.03 1.31 2cv4I1 PRO 176 HG3 -0.70 0.10 0.04 -0.04 2.03 1.43 2cv4I1 PRO 176 HD2 -0.30 0.07 -0.15 -0.04 3.68 3.26 2cv4I1 PRO 176 HD3 -0.45 0.09 0.32 -0.04 3.65 3.57 2cv4I1 ASN 177 H -0.18 0.60 0.22 -0.55 8.53 8.62 2cv4I1 ASN 177 HA -0.17 0.16 0.85 -0.75 4.76 4.84 2cv4I1 ASN 177 HB2 -0.09 0.08 0.11 -0.04 2.88 2.93 2cv4I1 ASN 177 HB3 -0.09 -0.05 0.13 -0.04 2.79 2.73 2cv4I1 ASN 177 HD21 -0.13 -0.03 -0.07 -0.04 7.03 6.76 2cv4I1 ASN 177 HD22 -0.10 0.02 -0.06 -0.04 7.74 7.57 2cv4I1 ASN 178 H -0.06 0.43 -0.25 -0.55 8.53 8.10 2cv4I1 ASN 178 HA -0.01 0.10 0.33 -0.75 4.76 4.43 2cv4I1 ASN 178 HB2 0.06 0.23 -0.08 -0.04 2.88 3.05 2cv4I1 ASN 178 HB3 -0.03 -0.00 -0.03 -0.04 2.79 2.69 2cv4I1 ASN 178 HD21 0.01 -0.08 0.02 -0.04 7.03 6.94 2cv4I1 ASN 178 HD22 0.02 0.50 0.03 -0.04 7.74 8.25 2cv4I1 GLU 179 H -0.03 0.14 0.15 -0.55 8.60 8.32 2cv4I1 GLU 179 HA -0.05 0.15 0.36 -0.75 4.29 3.99 2cv4I1 GLU 179 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.07 2cv4I1 GLU 179 HB3 -0.03 0.02 -0.01 -0.04 1.99 1.92 2cv4I1 GLU 179 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 2cv4I1 GLU 179 HG3 -0.03 0.09 0.05 -0.04 2.34 2.41 2cv4I1 ILE 180 H -0.07 -0.02 -0.27 -0.55 8.25 7.34 2cv4I1 ILE 180 HA -0.11 0.20 0.71 -0.75 4.18 4.24 2cv4I1 ILE 180 HB -0.09 -0.08 0.06 -0.04 1.89 1.73 2cv4I1 ILE 180 HG12 -0.06 0.06 -0.06 -0.04 1.49 1.39 2cv4I1 ILE 180 HG13 -0.03 -0.11 -0.06 -0.04 1.21 0.97 2cv4I1 ILE 180 HG23 -0.27 0.02 -0.19 -0.04 0.93 0.45 2cv4I1 ILE 180 HD13 0.05 0.01 -0.03 -0.04 0.88 0.87 2cv4I1 ILE 181 H -0.24 0.03 -0.10 -0.55 8.25 7.40 2cv4I1 ILE 181 HA -0.60 0.28 0.86 -0.75 4.18 3.97 2cv4I1 ILE 181 HB -1.81 0.00 0.05 -0.04 1.89 0.09 2cv4I1 ILE 181 HG12 -0.26 -0.13 -0.09 -0.04 1.49 0.97 2cv4I1 ILE 181 HG13 -0.22 0.11 -0.36 -0.04 1.21 0.70 2cv4I1 ILE 181 HG23 -1.17 -0.00 -0.23 -0.04 0.93 -0.51 2cv4I1 ILE 181 HD13 -0.18 -0.00 -0.27 -0.04 0.88 0.38 2cv4I1 GLY 182 H -0.14 0.36 -0.30 -0.55 8.43 7.80 2cv4I1 GLY 182 HA2 -0.09 0.18 0.20 -0.51 4.01 3.79 2cv4I1 GLY 182 HA3 -0.07 -0.04 0.30 -0.51 4.01 3.69 2cv4I1 GLU 183 H -0.02 0.09 0.22 -0.55 8.60 8.35 2cv4I1 GLU 183 HA -0.20 0.11 0.83 -0.75 4.29 4.28 2cv4I1 GLU 183 HB2 0.07 -0.06 0.13 -0.04 2.09 2.19 2cv4I1 GLU 183 HB3 -0.24 0.06 0.13 -0.04 1.99 1.91 2cv4I1 GLU 183 HG2 -0.02 -0.05 0.13 -0.04 2.34 2.36 2cv4I1 GLU 183 HG3 0.08 0.03 -0.04 -0.04 2.34 2.37 2cv4I1 GLY 184 H 0.09 0.50 -0.06 -0.55 8.43 8.41 2cv4I1 GLY 184 HA2 0.32 0.02 0.62 -0.51 4.01 4.46 2cv4I1 GLY 184 HA3 0.36 0.01 0.31 -0.51 4.01 4.18 2cv4I1 LEU 185 H 0.21 0.42 0.37 -0.55 8.37 8.83 2cv4I1 LEU 185 HA -0.05 0.16 0.98 -0.75 4.35 4.69 2cv4I1 LEU 185 HB2 0.03 -0.10 0.09 -0.04 1.64 1.62 2cv4I1 LEU 185 HB3 -0.07 0.10 -0.01 -0.04 1.64 1.62 2cv4I1 LEU 185 HG 0.05 0.01 -0.10 -0.04 1.64 1.57 2cv4I1 LEU 185 HD13 -0.17 -0.02 -0.14 -0.04 0.93 0.55 2cv4I1 LEU 185 HD23 -0.78 0.05 -0.06 -0.04 0.89 0.06 2cv4I1 ILE 186 H -0.03 0.55 0.25 -0.55 8.25 8.47 2cv4I1 ILE 186 HA 0.20 0.12 0.72 -0.75 4.18 4.46 2cv4I1 ILE 186 HB -0.05 -0.09 -0.04 -0.04 1.89 1.67 2cv4I1 ILE 186 HG12 -0.14 0.03 -0.10 -0.04 1.49 1.24 2cv4I1 ILE 186 HG13 -0.01 -0.03 -0.18 -0.04 1.21 0.95 2cv4I1 ILE 186 HG23 -0.04 0.02 -0.22 -0.04 0.93 0.64 2cv4I1 ILE 186 HD13 -0.17 -0.03 -0.18 -0.04 0.88 0.45 2cv4I1 VAL 187 H 0.17 0.59 0.30 -0.55 8.24 8.75 2cv4I1 VAL 187 HA 0.10 0.20 0.67 -0.75 4.13 4.35 2cv4I1 VAL 187 HB 0.21 -0.06 0.01 -0.04 2.12 2.24 2cv4I1 VAL 187 HG13 0.16 0.05 -0.05 -0.04 0.97 1.09 2cv4I1 VAL 187 HG23 0.37 -0.02 -0.11 -0.04 0.95 1.15 2cv4I1 PRO 188 HA 0.05 0.03 0.43 -0.51 4.44 4.44 2cv4I1 PRO 188 HB2 0.06 -0.03 0.02 -0.04 2.28 2.29 2cv4I1 PRO 188 HB3 0.05 -0.01 0.03 -0.04 2.02 2.04 2cv4I1 PRO 188 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 2cv4I1 PRO 188 HG3 0.03 -0.02 -0.09 -0.04 2.03 1.92 2cv4I1 PRO 188 HD2 0.07 0.05 0.22 -0.04 3.68 3.98 2cv4I1 PRO 188 HD3 0.05 0.27 0.37 -0.04 3.65 4.31 2cv4I1 PRO 189 HA 0.20 0.12 0.43 -0.51 4.44 4.68 2cv4I1 PRO 189 HB2 0.22 0.03 -0.02 -0.04 2.28 2.46 2cv4I1 PRO 189 HB3 0.24 0.10 0.22 -0.04 2.02 2.53 2cv4I1 PRO 189 HG2 0.09 -0.04 0.07 -0.04 2.03 2.11 2cv4I1 PRO 189 HG3 0.10 0.06 0.15 -0.04 2.03 2.29 2cv4I1 PRO 189 HD2 0.08 0.05 0.08 -0.04 3.68 3.84 2cv4I1 PRO 189 HD3 0.05 0.07 0.23 -0.04 3.65 3.97 2cv4I1 PRO 190 HA 0.12 0.03 0.38 -0.51 4.44 4.46 2cv4I1 PRO 190 HB2 0.20 -0.05 -0.05 -0.04 2.28 2.34 2cv4I1 PRO 190 HB3 0.11 -0.12 -0.13 -0.04 2.02 1.84 2cv4I1 PRO 190 HG2 0.44 0.06 0.03 -0.04 2.03 2.52 2cv4I1 PRO 190 HG3 0.21 0.10 0.03 -0.04 2.03 2.33 2cv4I1 PRO 190 HD2 0.62 -0.03 0.13 -0.04 3.68 4.36 2cv4I1 PRO 190 HD3 0.32 0.22 0.30 -0.04 3.65 4.44 2cv4I1 THR 191 H 0.07 0.07 0.16 -0.55 8.28 8.03 2cv4I1 THR 191 HA 0.11 0.30 1.00 -0.75 4.39 5.05 2cv4I1 THR 191 HB 0.04 -0.03 0.17 -0.04 4.32 4.46 2cv4I1 THR 191 HG23 0.07 0.06 -0.11 -0.04 1.22 1.19 2cv4I1 THR 192 H 0.01 0.14 0.03 -0.55 8.28 7.92 2cv4I1 THR 192 HA -0.03 0.25 0.81 -0.75 4.39 4.67 2cv4I1 THR 192 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 2cv4I1 THR 192 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.07 2cv4I1 GLU 193 H -0.08 0.22 0.13 -0.55 8.60 8.32 2cv4I1 GLU 193 HA -0.26 0.13 0.40 -0.75 4.29 3.80 2cv4I1 GLU 193 HB2 -0.09 -0.01 0.18 -0.04 2.09 2.13 2cv4I1 GLU 193 HB3 -0.10 0.05 -0.03 -0.04 1.99 1.86 2cv4I1 GLU 193 HG2 -0.17 0.03 0.04 -0.04 2.34 2.20 2cv4I1 GLU 193 HG3 -0.14 0.02 0.05 -0.04 2.34 2.23 2cv4I1 ASP 194 H -0.07 0.08 -0.13 -0.55 8.40 7.74 2cv4I1 ASP 194 HA -0.07 0.12 0.40 -0.75 4.63 4.33 2cv4I1 ASP 194 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.66 2cv4I1 ASP 194 HB3 -0.03 0.08 -0.04 -0.04 2.70 2.67 2cv4I1 GLN 195 H -0.04 0.04 -0.21 -0.55 8.47 7.72 2cv4I1 GLN 195 HA -0.01 0.10 0.39 -0.75 4.36 4.08 2cv4I1 GLN 195 HB2 0.02 -0.08 0.13 -0.04 2.15 2.17 2cv4I1 GLN 195 HB3 0.04 0.13 0.00 -0.04 2.02 2.14 2cv4I1 GLN 195 HG2 0.01 0.09 0.03 -0.04 2.40 2.49 2cv4I1 GLN 195 HG3 -0.00 -0.10 0.04 -0.04 2.39 2.29 2cv4I1 GLN 195 HE21 0.02 0.06 0.01 -0.04 6.97 7.02 2cv4I1 GLN 195 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 2cv4I1 ALA 196 H -0.09 0.35 -0.23 -0.55 8.40 7.89 2cv4I1 ALA 196 HA 0.11 0.11 0.42 -0.75 4.34 4.23 2cv4I1 ALA 196 HB3 -0.54 0.01 0.08 -0.04 1.41 0.92 2cv4I1 ARG 197 H -0.13 0.47 -0.07 -0.55 8.46 8.18 2cv4I1 ARG 197 HA -0.06 0.02 0.31 -0.75 4.34 3.86 2cv4I1 ARG 197 HB2 -0.07 0.01 0.13 -0.04 1.90 1.93 2cv4I1 ARG 197 HB3 -0.04 -0.01 -0.09 -0.04 1.80 1.62 2cv4I1 ARG 197 HG2 -0.07 0.01 0.04 -0.04 1.67 1.60 2cv4I1 ARG 197 HG3 -0.12 0.00 0.03 -0.04 1.67 1.54 2cv4I1 ARG 197 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 2cv4I1 ARG 197 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.13 2cv4I1 ALA 198 H -0.03 0.37 -0.25 -0.55 8.40 7.95 2cv4I1 ALA 198 HA -0.02 0.00 0.51 -0.75 4.34 4.08 2cv4I1 ALA 198 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 2cv4I1 ARG 199 H 0.03 0.38 -0.40 -0.55 8.46 7.91 2cv4I1 ARG 199 HA -0.02 0.05 0.41 -0.75 4.34 4.02 2cv4I1 ARG 199 HB2 0.08 -0.00 0.12 -0.04 1.90 2.06 2cv4I1 ARG 199 HB3 0.16 0.12 0.22 -0.04 1.80 2.27 2cv4I1 ARG 199 HG2 0.13 -0.04 0.02 -0.04 1.67 1.74 2cv4I1 ARG 199 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2cv4I1 ARG 199 HD2 0.19 0.17 0.09 -0.04 3.22 3.63 2cv4I1 ARG 199 HD3 0.13 -0.07 -0.02 -0.04 3.22 3.21 2cv4I1 GLU 201 HA 0.04 0.09 0.30 -0.75 4.29 3.97 2cv4I1 GLU 201 HB2 -0.02 -0.08 0.05 -0.04 2.09 1.99 2cv4I1 GLU 201 HB3 -0.01 -0.06 0.17 -0.04 1.99 2.05 2cv4I1 GLU 201 HG2 -0.04 -0.10 0.08 -0.04 2.34 2.24 2cv4I1 GLU 201 HG3 -0.07 0.19 -0.04 -0.04 2.34 2.38 2cv4I1 SER 202 H 0.03 0.13 0.16 -0.55 8.46 8.23 2cv4I1 SER 202 HA -0.01 0.21 0.95 -0.75 4.49 4.89 2cv4I1 SER 202 HB2 -0.01 0.08 -0.01 -0.04 3.95 3.97 2cv4I1 SER 202 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.96 2cv4I1 GLY 203 H -0.02 0.22 -0.01 -0.55 8.43 8.08 2cv4I1 GLY 203 HA2 -0.03 0.03 0.36 -0.51 4.01 3.86 2cv4I1 GLY 203 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 2cv4I1 GLN 204 H 0.06 0.51 0.42 -0.55 8.47 8.91 2cv4I1 GLN 204 HA -0.12 0.11 0.72 -0.75 4.36 4.32 2cv4I1 GLN 204 HB2 0.33 -0.00 0.08 -0.04 2.15 2.51 2cv4I1 GLN 204 HB3 -0.19 -0.03 -0.05 -0.04 2.02 1.72 2cv4I1 GLN 204 HG2 0.03 -0.06 0.02 -0.04 2.40 2.34 2cv4I1 GLN 204 HG3 0.16 0.05 0.10 -0.04 2.39 2.66 2cv4I1 GLN 204 HE21 0.06 0.00 0.00 -0.04 6.97 6.99 2cv4I1 GLN 204 HE22 0.11 0.01 0.02 -0.04 7.69 7.78 2cv4I1 TYR 205 H 0.19 0.11 -0.02 -0.55 8.29 8.02 2cv4I1 TYR 205 HA -0.27 0.33 0.95 -0.75 4.56 4.81 2cv4I1 TYR 205 HB2 -0.09 -0.14 0.21 -0.04 3.06 3.01 2cv4I1 TYR 205 HB3 -0.10 0.09 -0.00 -0.04 2.98 2.92 2cv4I1 TYR 205 HD2 -0.05 -0.04 0.01 -0.04 7.15 7.03 2cv4I1 TYR 205 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 2cv4I1 ARG 206 H -0.78 0.54 0.29 -0.55 8.46 7.95 2cv4I1 ARG 206 HA -0.30 0.04 0.52 -0.75 4.34 3.85 2cv4I1 ARG 206 HB2 -2.42 0.05 0.13 -0.04 1.90 -0.37 2cv4I1 ARG 206 HB3 -0.56 -0.02 0.00 -0.04 1.80 1.19 2cv4I1 ARG 206 HG2 -0.66 0.08 -0.13 -0.04 1.67 0.93 2cv4I1 ARG 206 HG3 -0.93 -0.02 -0.03 -0.04 1.67 0.65 2cv4I1 ARG 206 HD2 -0.15 -0.02 -0.03 -0.04 3.22 2.98 2cv4I1 ARG 206 HD3 -0.23 0.02 -0.10 -0.04 3.22 2.87 2cv4I1 CYS 207 H -0.10 0.24 0.16 -0.55 8.50 8.26 2cv4I1 CYS 207 HA 0.04 0.31 1.01 -0.75 4.58 5.20 2cv4I1 CYS 207 HB2 -0.02 0.01 -0.03 -0.04 2.97 2.89 2cv4I1 CYS 207 HB3 -0.02 0.02 -0.19 -0.04 2.97 2.74 2cv4I1 LEU 208 H -0.16 0.63 0.33 -0.55 8.37 8.62 2cv4I1 LEU 208 HA -0.17 0.14 0.78 -0.75 4.35 4.35 2cv4I1 LEU 208 HB2 -0.81 0.02 0.11 -0.04 1.64 0.92 2cv4I1 LEU 208 HB3 -0.43 -0.04 0.05 -0.04 1.64 1.18 2cv4I1 LEU 208 HG -0.27 0.01 -0.15 -0.04 1.64 1.18 2cv4I1 LEU 208 HD13 -1.04 -0.01 -0.06 -0.04 0.93 -0.22 2cv4I1 LEU 208 HD23 -0.17 0.01 0.01 -0.04 0.89 0.69 2cv4I1 ASP 209 H -0.30 0.34 0.16 -0.55 8.40 8.06 2cv4I1 ASP 209 HA -0.18 0.17 0.38 -0.75 4.63 4.24 2cv4I1 ASP 209 HB2 -0.65 0.11 -0.26 -0.04 2.71 1.87 2cv4I1 ASP 209 HB3 -1.69 -0.17 -0.07 -0.04 2.70 0.73 2cv4I1 TRP 210 H -0.19 0.17 0.10 -0.55 7.97 7.50 2cv4I1 TRP 210 HA 0.02 0.20 0.37 -0.75 4.62 4.46 2cv4I1 TRP 210 HB2 0.09 0.08 0.12 -0.04 3.23 3.48 2cv4I1 TRP 210 HB3 0.06 0.12 0.09 -0.04 3.23 3.46 2cv4I1 TRP 210 HD1 0.12 0.04 0.04 -0.04 7.22 7.37 2cv4I1 TRP 210 HE1 0.19 -0.00 -0.00 -0.04 10.20 10.34 2cv4I1 TRP 210 HE3 0.20 0.06 -0.35 -0.04 7.59 7.46 2cv4I1 TRP 210 HZ2 0.10 -0.02 -0.04 -0.04 7.44 7.45 2cv4I1 TRP 210 HZ3 0.16 0.15 -0.09 -0.04 7.13 7.32 2cv4I1 TRP 210 HH2 0.03 0.01 -0.06 -0.04 7.19 7.12 2cv4I1 TRP 211 H -1.10 -0.03 -0.34 -0.55 7.97 5.96 2cv4I1 TRP 211 HA 0.02 0.26 0.83 -0.75 4.62 4.98 2cv4I1 TRP 211 HB2 -0.28 0.05 0.13 -0.04 3.23 3.09 2cv4I1 TRP 211 HB3 -1.14 0.01 0.01 -0.04 3.23 2.07 2cv4I1 TRP 211 HD1 -2.26 -0.04 -0.01 -0.04 7.22 4.86 2cv4I1 TRP 211 HE1 -0.37 0.01 -0.03 -0.04 10.20 9.77 2cv4I1 TRP 211 HE3 -0.16 0.05 -0.12 -0.04 7.59 7.32 2cv4I1 TRP 211 HZ2 -0.05 0.00 -0.06 -0.04 7.44 7.29 2cv4I1 TRP 211 HZ3 -0.04 -0.00 -0.06 -0.04 7.13 6.99 2cv4I1 TRP 211 HH2 0.08 -0.01 -0.06 -0.04 7.19 7.17 2cv4I1 PHE 212 H -0.41 0.38 -0.45 -0.55 8.34 7.30 2cv4I1 PHE 212 HA -0.13 0.28 0.91 -0.75 4.62 4.93 2cv4I1 PHE 212 HB2 -1.64 -0.01 -0.19 -0.04 3.15 1.27 2cv4I1 PHE 212 HB3 -0.71 -0.24 0.19 -0.04 3.06 2.26 2cv4I1 PHE 212 HD2 -0.23 0.05 -0.33 -0.04 7.28 6.73 2cv4I1 PHE 212 HE2 -0.18 -0.00 -0.13 -0.04 7.38 7.02 2cv4I1 PHE 212 HZ -0.19 -0.07 -0.09 -0.04 7.32 6.93 2cv4I1 CYS 213 H 0.19 0.31 0.03 -0.55 8.50 8.49 2cv4I1 CYS 213 HA 0.24 0.31 1.22 -0.75 4.58 5.60 2cv4I1 CYS 213 HB2 0.22 -0.00 0.02 -0.04 2.97 3.17 2cv4I1 CYS 213 HB3 0.28 0.01 0.04 -0.04 2.97 3.26 2cv4I1 TRP 214 H -0.24 0.68 0.37 -0.55 7.97 8.24 2cv4I1 TRP 214 HA -0.01 0.07 0.69 -0.75 4.62 4.62 2cv4I1 TRP 214 HB2 0.03 0.12 -0.03 -0.04 3.23 3.31 2cv4I1 TRP 214 HB3 0.10 -0.02 -0.21 -0.04 3.23 3.07 2cv4I1 TRP 214 HD1 0.21 -0.03 -0.45 -0.04 7.22 6.92 2cv4I1 TRP 214 HE1 -0.14 -0.04 -0.26 -0.04 10.20 9.72 2cv4I1 TRP 214 HE3 0.01 0.16 -0.14 -0.04 7.59 7.58 2cv4I1 TRP 214 HZ2 -0.06 -0.01 -0.09 -0.04 7.44 7.24 2cv4I1 TRP 214 HZ3 -0.00 -0.02 -0.07 -0.04 7.13 7.00 2cv4I1 TRP 214 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.07 2cv4I1 ASP 215 H 0.09 0.47 0.31 -0.55 8.40 8.72 2cv4I1 ASP 215 HA -0.37 0.26 0.70 -0.75 4.63 4.46 2cv4I1 ASP 215 HB2 -0.24 -0.14 0.17 -0.04 2.71 2.46 2cv4I1 ASP 215 HB3 -0.71 0.07 -0.02 -0.04 2.70 1.99 2cv4I1 THR 216 H -0.04 0.19 0.05 -0.55 8.28 7.92 2cv4I1 THR 216 HA 0.17 0.16 0.93 -0.75 4.39 4.89 2cv4I1 THR 216 HB 0.11 0.01 0.13 -0.04 4.32 4.53 2cv4I1 THR 216 HG23 0.25 -0.00 -0.17 -0.04 1.22 1.26 2cv4I1 PRO 217 HA 0.02 0.10 0.55 -0.51 4.44 4.61 2cv4I1 PRO 217 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 2cv4I1 PRO 217 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 2cv4I1 PRO 217 HG2 0.03 0.05 -0.11 -0.04 2.03 1.95 2cv4I1 PRO 217 HG3 0.02 0.13 -0.05 -0.04 2.03 2.08 2cv4I1 PRO 217 HD2 0.10 0.13 0.07 -0.04 3.68 3.95 2cv4I1 PRO 217 HD3 0.04 -0.01 -0.46 -0.04 3.65 3.17 2cv4I1 ALA 218 H 0.11 0.10 -0.19 -0.55 8.40 7.87 2cv4I1 ALA 218 HA 0.07 0.08 0.59 -0.75 4.34 4.33 2cv4I1 ALA 218 HB3 0.24 0.01 0.02 -0.04 1.41 1.63 2cv4I1 SER 219 H 0.06 0.09 0.18 -0.55 8.46 8.24 2cv4I1 SER 219 HA 0.03 0.19 0.55 -0.75 4.49 4.50 2cv4I1 SER 219 HB2 0.01 -0.00 0.16 -0.04 3.95 4.08 2cv4I1 SER 219 HB3 0.02 0.16 0.16 -0.04 3.93 4.24 2cv4I1 ARG 220 H 0.01 0.20 0.17 -0.55 8.46 8.29 2cv4I1 ARG 220 HA -0.01 0.13 0.37 -0.75 4.34 4.07 2cv4I1 ARG 220 HB2 -0.01 0.08 0.13 -0.04 1.90 2.07 2cv4I1 ARG 220 HB3 -0.01 -0.03 0.14 -0.04 1.80 1.85 2cv4I1 ARG 220 HG2 -0.03 -0.01 -0.22 -0.04 1.67 1.37 2cv4I1 ARG 220 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.63 2cv4I1 ARG 220 HD2 -0.02 0.00 0.01 -0.04 3.22 3.18 2cv4I1 ARG 220 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 2cv4I1 ASP 221 H -0.01 0.06 -0.23 -0.55 8.40 7.67 2cv4I1 ASP 221 HA -0.04 0.08 0.43 -0.75 4.63 4.35 2cv4I1 ASP 221 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 2cv4I1 ASP 221 HB3 -0.02 0.07 -0.02 -0.04 2.70 2.70 2cv4I1 ASP 222 H 0.02 0.02 -0.16 -0.55 8.40 7.73 2cv4I1 ASP 222 HA 0.02 0.05 0.34 -0.75 4.63 4.28 2cv4I1 ASP 222 HB2 0.11 0.08 0.13 -0.04 2.71 2.99 2cv4I1 ASP 222 HB3 0.19 0.06 -0.04 -0.04 2.70 2.87 2cv4I1 VAL 223 H 0.02 0.51 -0.24 -0.55 8.24 7.99 2cv4I1 VAL 223 HA -0.27 0.05 0.39 -0.75 4.13 3.55 2cv4I1 VAL 223 HB -0.08 0.02 0.10 -0.04 2.12 2.12 2cv4I1 VAL 223 HG13 -0.30 -0.01 -0.09 -0.04 0.97 0.53 2cv4I1 VAL 223 HG23 0.09 0.05 -0.08 -0.04 0.95 0.97 2cv4I1 GLU 224 H -0.10 0.63 -0.02 -0.55 8.60 8.56 2cv4I1 GLU 224 HA -0.18 0.00 0.46 -0.75 4.29 3.82 2cv4I1 GLU 224 HB2 -0.09 0.12 0.19 -0.04 2.09 2.27 2cv4I1 GLU 224 HB3 -0.10 -0.05 0.02 -0.04 1.99 1.81 2cv4I1 GLU 224 HG2 -0.10 -0.03 0.03 -0.04 2.34 2.20 2cv4I1 GLU 224 HG3 -0.09 0.04 0.07 -0.04 2.34 2.32 2cv4I1 GLU 225 H -0.15 0.74 -0.04 -0.55 8.60 8.61 2cv4I1 GLU 225 HA -0.26 -0.01 0.45 -0.75 4.29 3.72 2cv4I1 GLU 225 HB2 -0.16 0.12 0.12 -0.04 2.09 2.13 2cv4I1 GLU 225 HB3 -0.32 -0.01 -0.05 -0.04 1.99 1.57 2cv4I1 GLU 225 HG2 -0.09 0.01 0.01 -0.04 2.34 2.23 2cv4I1 GLU 225 HG3 -0.07 0.01 -0.03 -0.04 2.34 2.21 2cv4I1 ALA 226 H -0.28 0.54 -0.19 -0.55 8.40 7.92 2cv4I1 ALA 226 HA -0.61 -0.02 0.42 -0.75 4.34 3.37 2cv4I1 ALA 226 HB3 -0.15 0.06 0.12 -0.04 1.41 1.40 2cv4I1 ARG 227 H -0.31 0.52 -0.07 -0.55 8.46 8.05 2cv4I1 ARG 227 HA -0.21 0.03 0.48 -0.75 4.34 3.89 2cv4I1 ARG 227 HB2 -0.26 0.09 0.09 -0.04 1.90 1.77 2cv4I1 ARG 227 HB3 -0.19 0.05 0.12 -0.04 1.80 1.74 2cv4I1 ARG 227 HG2 -0.13 -0.05 -0.07 -0.04 1.67 1.38 2cv4I1 ARG 227 HG3 -0.16 -0.01 0.03 -0.04 1.67 1.48 2cv4I1 ARG 227 HD2 -0.14 -0.02 -0.04 -0.04 3.22 2.98 2cv4I1 ARG 227 HD3 -0.12 -0.03 -0.04 -0.04 3.22 2.99 2cv4I1 ARG 228 H -0.28 0.65 -0.25 -0.55 8.46 8.03 2cv4I1 ARG 228 HA -0.10 -0.05 0.33 -0.75 4.34 3.77 2cv4I1 ARG 228 HB2 -0.15 0.05 0.13 -0.04 1.90 1.89 2cv4I1 ARG 228 HB3 -0.24 0.20 0.19 -0.04 1.80 1.91 2cv4I1 ARG 228 HG2 -0.02 -0.05 -0.10 -0.04 1.67 1.45 2cv4I1 ARG 228 HG3 -0.05 -0.04 0.03 -0.04 1.67 1.57 2cv4I1 ARG 228 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.10 2cv4I1 ARG 228 HD3 -0.07 0.02 0.00 -0.04 3.22 3.12 2cv4I1 TYR 229 H -0.37 0.47 -0.21 -0.55 8.29 7.63 2cv4I1 TYR 229 HA -0.08 -0.01 0.36 -0.75 4.56 4.07 2cv4I1 TYR 229 HB2 -0.07 0.14 0.09 -0.04 3.06 3.17 2cv4I1 TYR 229 HB3 -0.09 -0.08 0.07 -0.04 2.98 2.83 2cv4I1 TYR 229 HD2 -0.08 -0.04 -0.03 -0.04 7.15 6.96 2cv4I1 TYR 229 HE2 -0.10 -0.01 -0.11 -0.04 6.85 6.59 2cv4I1 LEU 230 H 0.00 0.41 -0.24 -0.55 8.37 8.00 2cv4I1 LEU 230 HA 0.01 -0.01 0.45 -0.75 4.35 4.05 2cv4I1 LEU 230 HB2 -0.05 0.18 0.16 -0.04 1.64 1.89 2cv4I1 LEU 230 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 2cv4I1 LEU 230 HG -0.01 -0.05 -0.02 -0.04 1.64 1.51 2cv4I1 LEU 230 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2cv4I1 LEU 230 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.74 2cv4I1 ARG 231 H -0.04 0.58 -0.09 -0.55 8.46 8.36 2cv4I1 ARG 231 HA -0.03 -0.00 0.40 -0.75 4.34 3.95 2cv4I1 ARG 231 HB2 -0.06 0.15 0.12 -0.04 1.90 2.07 2cv4I1 ARG 231 HB3 -0.04 0.03 0.06 -0.04 1.80 1.81 2cv4I1 ARG 231 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 2cv4I1 ARG 231 HG3 -0.05 -0.02 0.01 -0.04 1.67 1.58 2cv4I1 ARG 231 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2cv4I1 ARG 231 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.07 2cv4I1 ARG 232 H -0.00 0.63 -0.10 -0.55 8.46 8.44 2cv4I1 ARG 232 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 2cv4I1 ARG 232 HB2 0.01 -0.01 0.10 -0.04 1.90 1.95 2cv4I1 ARG 232 HB3 0.01 0.11 0.13 -0.04 1.80 2.01 2cv4I1 ARG 232 HG2 -0.02 -0.00 -0.25 -0.04 1.67 1.36 2cv4I1 ARG 232 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 2cv4I1 ARG 232 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2cv4I1 ARG 232 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2cv4I1 ALA 233 H -0.00 0.40 -0.24 -0.55 8.40 8.02 2cv4I1 ALA 233 HA -0.02 -0.01 0.48 -0.75 4.34 4.04 2cv4I1 ALA 233 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.45 2cv4I1 ALA 234 H -0.01 0.39 -0.34 -0.55 8.40 7.89 2cv4I1 ALA 234 HA -0.01 0.05 0.65 -0.75 4.34 4.28 2cv4I1 ALA 234 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.40 2cv4I1 GLU 235 H -0.01 0.38 -0.11 -0.55 8.60 8.31 2cv4I1 GLU 235 HA -0.01 -0.04 0.54 -0.75 4.29 4.03 2cv4I1 GLU 235 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 2cv4I1 GLU 235 HB3 -0.01 0.02 -0.09 -0.04 1.99 1.87 2cv4I1 GLU 235 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 2cv4I1 GLU 235 HG3 -0.01 0.26 -0.00 -0.04 2.34 2.54 2cv4I1 LYS 236 H -0.00 0.06 0.19 -0.55 8.42 8.11 2cv4I1 LYS 236 HA 0.00 0.08 0.46 -0.75 4.32 4.11 2cv4I1 LYS 236 HB2 0.00 -0.00 0.15 -0.04 1.87 1.98 2cv4I1 LYS 236 HB3 0.00 -0.07 0.14 -0.04 1.79 1.82 2cv4I1 LYS 236 HG2 0.01 0.20 -0.21 -0.04 1.46 1.41 2cv4I1 LYS 236 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 2cv4I1 LYS 236 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2cv4I1 LYS 236 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2cv4I1 LYS 236 HE2 0.01 0.07 -0.02 -0.04 2.99 3.01 2cv4I1 LYS 236 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2cv4I1 PRO 237 HA 0.01 0.07 0.46 -0.51 4.44 4.46 2cv4I1 PRO 237 HB2 0.02 -0.26 0.09 -0.04 2.28 2.09 2cv4I1 PRO 237 HB3 0.01 0.11 0.15 -0.04 2.02 2.25 2cv4I1 PRO 237 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 2cv4I1 PRO 237 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 2cv4I1 PRO 237 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 2cv4I1 PRO 237 HD3 0.01 0.26 0.26 -0.04 3.65 4.14 2cv4I1 ALA 238 H 0.01 0.13 0.13 -0.55 8.40 8.12 2cv4I1 ALA 238 HA 0.01 0.24 0.80 -0.75 4.34 4.64 2cv4I1 ALA 238 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 2cv4I1 LYS 239 H 0.02 -0.06 -0.39 -0.55 8.42 7.44 2cv4I1 LYS 239 HA 0.02 0.19 0.69 -0.75 4.32 4.47 2cv4I1 LYS 239 HB2 0.01 0.06 -0.24 -0.04 1.87 1.65 2cv4I1 LYS 239 HB3 0.02 -0.12 -0.06 -0.04 1.79 1.59 2cv4I1 LYS 239 HG2 0.02 0.16 -0.39 -0.04 1.46 1.20 2cv4I1 LYS 239 HG3 0.01 0.01 -0.01 -0.04 1.46 1.42 2cv4I1 LYS 239 HD2 0.00 0.02 -0.09 -0.04 1.69 1.59 2cv4I1 LYS 239 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.54 2cv4I1 LYS 239 HE2 0.02 0.05 -0.22 -0.04 2.99 2.80 2cv4I1 LYS 239 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2cv4I1 LEU 240 H 0.04 -0.04 0.03 -0.55 8.37 7.85 2cv4I1 LEU 240 HA 0.06 -0.06 0.42 -0.75 4.35 4.02 2cv4I1 LEU 240 HB2 0.11 0.28 0.04 -0.04 1.64 2.03 2cv4I1 LEU 240 HB3 0.17 -0.11 0.03 -0.04 1.64 1.70 2cv4I1 LEU 240 HG 0.06 0.03 -0.13 -0.04 1.64 1.55 2cv4I1 LEU 240 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.94 2cv4I1 LEU 240 HD23 0.05 -0.01 0.06 -0.04 0.89 0.95 2cv4I1 LEU 241 H 0.07 0.06 0.09 -0.55 8.37 8.05 2cv4I1 LEU 241 HA 0.03 0.20 0.43 -0.75 4.35 4.25 2cv4I1 LEU 241 HB2 0.07 -0.07 0.09 -0.04 1.64 1.68 2cv4I1 LEU 241 HB3 0.04 0.12 0.16 -0.04 1.64 1.93 2cv4I1 LEU 241 HG 0.03 -0.05 -0.06 -0.04 1.64 1.52 2cv4I1 LEU 241 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 2cv4I1 LEU 241 HD23 0.02 0.03 0.03 -0.04 0.89 0.92 2cv4I1 TYR 242 H 0.23 -0.06 -0.46 -0.55 8.29 7.45 2cv4I1 TYR 242 HA 0.04 0.17 0.42 -0.75 4.56 4.44 2cv4I1 TYR 242 HB2 0.06 0.01 0.02 -0.04 3.06 3.11 2cv4I1 TYR 242 HB3 0.04 -0.06 0.02 -0.04 2.98 2.95 2cv4I1 TYR 242 HD2 0.04 0.01 0.00 -0.04 7.15 7.17 2cv4I1 TYR 242 HE2 0.03 -0.01 0.00 -0.04 6.85 6.83