============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 2 0.900 -64.237 13.801 -33.219 -99.200 -91.000 PHE 7 1.000 -62.161 14.876 -21.235 -99.200 -91.000 TYR 8 0.840 -63.121 6.745 -23.724 -99.200 -91.000 PHE 16 1.000 -54.227 2.540 -20.705 -99.200 -91.000 PHE 21 1.000 -48.075 6.326 -7.594 -99.200 -91.000 PHE 23 1.000 -47.990 -5.027 -10.982 -99.200 -91.000 TYR 24 0.840 -44.337 2.313 -5.652 -99.200 -91.000 PHE 36 1.000 -35.740 4.217 -0.077 -99.200 -91.000 PHE 47 1.000 -45.943 4.361 -11.652 -99.200 -91.000 PHE 62 1.000 -49.522 18.344 -18.501 -99.200 -91.000 TRP 76 1.040 -46.868 29.988 -29.696 -99.200 -91.000 TRP6 76 1.020 -45.215 28.690 -28.626 -99.200 -91.000 TRP 83 1.040 -48.889 19.783 -23.749 -99.200 -91.000 TRP6 83 1.020 -47.008 20.826 -22.792 -99.200 -91.000 TYR 87 0.840 -52.904 18.886 -15.337 -99.200 -91.000 PHE 88 1.000 -61.755 18.370 -16.995 -99.200 -91.000 PHE 97 1.000 -57.818 1.760 -11.651 -99.200 -91.000 TRP 102 1.040 -64.020 3.742 -0.877 -99.200 -91.000 TRP6 102 1.020 -62.694 3.585 1.067 -99.200 -91.000 TYR 107 0.840 -60.499 0.456 3.541 -99.200 -91.000 TRP 114 1.040 -52.931 -2.586 -1.563 -99.200 -91.000 TRP6 114 1.020 -54.284 -0.774 -2.235 -99.200 -91.000 HIS 124 0.900 -41.841 11.134 0.690 -99.200 -91.000 HIS 127 0.900 -45.892 15.870 5.558 -99.200 -91.000 HIS 128 0.900 -41.709 16.139 -1.896 -99.200 -91.000 PHE 130 1.000 -44.451 26.327 -6.262 -99.200 -91.000 TRP 149 1.040 -35.648 10.705 -27.964 -99.200 -91.000 TRP6 149 1.020 -36.771 11.859 -29.665 -99.200 -91.000 TYR 152 0.840 -41.973 8.549 -30.140 -99.200 -91.000 PHE 162 1.000 -38.864 -6.813 -20.861 -99.200 -91.000 PHE 171 1.000 -41.696 8.490 -12.584 -99.200 -91.000 PHE 176 1.000 -36.085 11.383 -9.890 -99.200 -91.000 HIS 178 0.900 -46.556 11.817 -14.613 -99.200 -91.000 PHE 184 1.000 -55.141 5.333 -7.869 -99.200 -91.000 PHE 195 1.000 -65.228 9.371 2.606 -99.200 -91.000 PHE 200 1.000 -57.012 1.560 7.093 -99.200 -91.000 TRP 201 1.040 -58.946 4.909 10.573 -99.200 -91.000 TRP6 201 1.020 -57.032 5.827 9.550 -99.200 -91.000 PHE 211 1.000 -51.850 7.912 7.982 -99.200 -91.000 HIS 213 0.900 -49.268 18.338 7.292 -99.200 -91.000 PHE 219 1.000 -54.055 16.289 -5.457 -99.200 -91.000 TYR 243 0.840 -34.536 24.659 -31.956 -99.200 -91.000 TRP 244 1.040 -30.844 25.720 -30.364 -99.200 -91.000 TRP6 244 1.020 -29.402 26.713 -31.962 -99.200 -91.000 TYR 247 0.840 -30.859 25.460 -35.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kcvJ1 LYS 29 HA 0.06 -0.05 0.12 -0.75 4.32 3.70 3kcvJ1 HIS 30 H 0.13 0.20 0.09 -0.55 8.41 8.28 3kcvJ1 HIS 30 HA 0.04 0.19 0.75 -0.75 4.63 4.85 3kcvJ1 HIS 30 HB2 0.02 0.17 -0.21 -0.04 3.26 3.21 3kcvJ1 HIS 30 HB3 0.03 -0.05 0.05 -0.04 3.20 3.18 3kcvJ1 HIS 30 HD2 0.04 -0.15 -0.06 -0.04 6.97 6.75 3kcvJ1 HIS 30 HE1 0.02 0.04 0.03 -0.04 7.75 7.79 3kcvJ1 PRO 31 HA -0.02 0.08 0.29 -0.51 4.44 4.29 3kcvJ1 PRO 31 HB2 -0.20 -0.02 0.12 -0.04 2.28 2.14 3kcvJ1 PRO 31 HB3 -0.07 0.07 0.08 -0.04 2.02 2.06 3kcvJ1 PRO 31 HG2 -0.17 0.08 0.10 -0.04 2.03 2.01 3kcvJ1 PRO 31 HG3 -0.08 0.08 0.09 -0.04 2.03 2.08 3kcvJ1 PRO 31 HD2 -1.01 0.12 0.20 -0.04 3.68 2.95 3kcvJ1 PRO 31 HD3 -0.12 0.26 0.24 -0.04 3.65 3.98 3kcvJ1 LEU 32 H -0.32 0.18 0.01 -0.55 8.37 7.70 3kcvJ1 LEU 32 HA 0.15 0.07 0.59 -0.75 4.35 4.41 3kcvJ1 LEU 32 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 3kcvJ1 LEU 32 HB3 0.15 0.04 0.01 -0.04 1.64 1.80 3kcvJ1 LEU 32 HG 0.19 -0.03 0.09 -0.04 1.64 1.85 3kcvJ1 LEU 32 HD13 0.09 0.02 0.00 -0.04 0.93 1.00 3kcvJ1 LEU 32 HD23 0.16 0.00 -0.09 -0.04 0.89 0.92 3kcvJ1 LYS 33 H 0.20 0.08 -0.26 -0.55 8.42 7.90 3kcvJ1 LYS 33 HA 0.14 0.06 0.48 -0.75 4.32 4.24 3kcvJ1 LYS 33 HB2 0.27 -0.09 0.12 -0.04 1.87 2.13 3kcvJ1 LYS 33 HB3 0.15 0.15 0.18 -0.04 1.79 2.22 3kcvJ1 LYS 33 HG2 0.09 0.01 0.00 -0.04 1.46 1.52 3kcvJ1 LYS 33 HG3 0.07 -0.02 0.04 -0.04 1.46 1.52 3kcvJ1 LYS 33 HD2 0.09 -0.03 0.00 -0.04 1.69 1.71 3kcvJ1 LYS 33 HD3 0.09 0.05 0.02 -0.04 1.68 1.80 3kcvJ1 LYS 33 HE2 0.05 0.02 -0.00 -0.04 2.99 3.01 3kcvJ1 LYS 33 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 3kcvJ1 THR 34 H 0.11 0.44 -0.13 -0.55 8.28 8.15 3kcvJ1 THR 34 HA 0.11 0.05 0.32 -0.75 4.39 4.11 3kcvJ1 THR 34 HB 0.11 0.13 0.14 -0.04 4.32 4.66 3kcvJ1 THR 34 HG23 0.15 -0.02 -0.20 -0.04 1.22 1.11 3kcvJ1 PHE 35 H 0.27 0.51 0.05 -0.55 8.34 8.61 3kcvJ1 PHE 35 HA 0.07 0.03 0.42 -0.75 4.62 4.39 3kcvJ1 PHE 35 HB2 0.08 0.04 0.16 -0.04 3.15 3.40 3kcvJ1 PHE 35 HB3 0.09 0.04 0.16 -0.04 3.06 3.31 3kcvJ1 PHE 35 HD2 0.10 0.07 0.03 -0.04 7.28 7.44 3kcvJ1 PHE 35 HE2 0.09 -0.02 -0.04 -0.04 7.38 7.37 3kcvJ1 PHE 35 HZ -0.43 0.03 -0.07 -0.04 7.32 6.81 3kcvJ1 TYR 36 H 0.28 0.58 -0.21 -0.55 8.29 8.38 3kcvJ1 TYR 36 HA -0.13 -0.00 0.51 -0.75 4.56 4.19 3kcvJ1 TYR 36 HB2 0.07 0.06 0.15 -0.04 3.06 3.30 3kcvJ1 TYR 36 HB3 0.02 0.15 0.15 -0.04 2.98 3.25 3kcvJ1 TYR 36 HD2 -0.00 0.02 -0.11 -0.04 7.15 7.02 3kcvJ1 TYR 36 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 3kcvJ1 LEU 37 H 0.11 0.60 0.02 -0.55 8.37 8.55 3kcvJ1 LEU 37 HA -0.05 0.06 0.60 -0.75 4.35 4.21 3kcvJ1 LEU 37 HB2 0.04 0.09 0.21 -0.04 1.64 1.94 3kcvJ1 LEU 37 HB3 0.01 -0.17 0.19 -0.04 1.64 1.63 3kcvJ1 LEU 37 HG 0.11 0.20 0.08 -0.04 1.64 1.98 3kcvJ1 LEU 37 HD13 0.07 0.02 -0.02 -0.04 0.93 0.96 3kcvJ1 LEU 37 HD23 0.06 0.02 -0.03 -0.04 0.89 0.89 3kcvJ1 ALA 38 H -0.08 0.62 -0.19 -0.55 8.40 8.20 3kcvJ1 ALA 38 HA -0.10 0.22 0.61 -0.75 4.34 4.32 3kcvJ1 ALA 38 HB3 -0.12 0.06 0.21 -0.04 1.41 1.52 3kcvJ1 ILE 39 H -0.46 0.56 -0.03 -0.55 8.25 7.78 3kcvJ1 ILE 39 HA -0.38 0.18 0.44 -0.75 4.18 3.67 3kcvJ1 ILE 39 HB -0.67 0.16 0.19 -0.04 1.89 1.54 3kcvJ1 ILE 39 HG12 -0.63 0.02 0.16 -0.04 1.49 1.00 3kcvJ1 ILE 39 HG13 -0.91 0.29 0.17 -0.04 1.21 0.72 3kcvJ1 ILE 39 HG23 -0.35 -0.03 -0.07 -0.04 0.93 0.43 3kcvJ1 ILE 39 HD13 -0.29 -0.02 -0.00 -0.04 0.88 0.52 3kcvJ1 THR 40 H -0.42 0.49 -0.27 -0.55 8.28 7.53 3kcvJ1 THR 40 HA -0.51 0.01 0.41 -0.75 4.39 3.55 3kcvJ1 THR 40 HB -0.40 0.11 0.21 -0.04 4.32 4.19 3kcvJ1 THR 40 HG23 -1.14 -0.01 -0.13 -0.04 1.22 -0.09 3kcvJ1 ALA 41 H -0.33 0.54 -0.15 -0.55 8.40 7.91 3kcvJ1 ALA 41 HA -0.19 0.01 0.50 -0.75 4.34 3.91 3kcvJ1 ALA 41 HB3 -0.07 -0.00 -0.03 -0.04 1.41 1.28 3kcvJ1 GLY 42 H -0.21 0.55 -0.12 -0.55 8.43 8.11 3kcvJ1 GLY 42 HA2 -0.06 -0.04 0.49 -0.51 4.01 3.89 3kcvJ1 GLY 42 HA3 -0.12 0.20 0.43 -0.51 4.01 4.00 3kcvJ1 VAL 43 H -0.23 0.53 -0.21 -0.55 8.24 7.78 3kcvJ1 VAL 43 HA -0.24 0.06 0.50 -0.75 4.13 3.70 3kcvJ1 VAL 43 HB -0.27 0.14 0.16 -0.04 2.12 2.11 3kcvJ1 VAL 43 HG13 -0.27 -0.02 -0.10 -0.04 0.97 0.53 3kcvJ1 VAL 43 HG23 -0.10 0.03 0.07 -0.04 0.95 0.92 3kcvJ1 PHE 44 H -0.13 0.55 -0.15 -0.55 8.34 8.06 3kcvJ1 PHE 44 HA -0.26 0.01 0.43 -0.75 4.62 4.04 3kcvJ1 PHE 44 HB2 -0.15 0.01 0.30 -0.04 3.15 3.28 3kcvJ1 PHE 44 HB3 -0.16 0.09 0.04 -0.04 3.06 2.98 3kcvJ1 PHE 44 HD2 -0.14 -0.09 -0.10 -0.04 7.28 6.91 3kcvJ1 PHE 44 HE2 -0.07 0.01 -0.18 -0.04 7.38 7.10 3kcvJ1 PHE 44 HZ -0.04 0.02 -0.11 -0.04 7.32 7.15 3kcvJ1 ILE 45 H -0.03 0.78 -0.10 -0.55 8.25 8.35 3kcvJ1 ILE 45 HA -0.22 -0.01 0.44 -0.75 4.18 3.65 3kcvJ1 ILE 45 HB -0.02 0.17 0.06 -0.04 1.89 2.05 3kcvJ1 ILE 45 HG12 -0.00 -0.11 -0.10 -0.04 1.49 1.24 3kcvJ1 ILE 45 HG13 0.02 -0.05 0.00 -0.04 1.21 1.15 3kcvJ1 ILE 45 HG23 0.08 0.04 -0.24 -0.04 0.93 0.77 3kcvJ1 ILE 45 HD13 -0.25 0.01 -0.07 -0.04 0.88 0.52 3kcvJ1 SER 46 H -0.18 0.42 -0.35 -0.55 8.46 7.81 3kcvJ1 SER 46 HA -0.37 -0.02 0.55 -0.75 4.49 3.90 3kcvJ1 SER 46 HB2 -0.66 0.13 0.21 -0.04 3.95 3.59 3kcvJ1 SER 46 HB3 -0.52 -0.07 0.04 -0.04 3.93 3.34 3kcvJ1 ILE 47 H -0.59 0.73 -0.02 -0.55 8.25 7.82 3kcvJ1 ILE 47 HA -0.08 -0.03 0.36 -0.75 4.18 3.68 3kcvJ1 ILE 47 HB -0.26 0.24 0.14 -0.04 1.89 1.97 3kcvJ1 ILE 47 HG12 -0.96 -0.10 0.06 -0.04 1.49 0.46 3kcvJ1 ILE 47 HG13 -0.60 0.47 0.10 -0.04 1.21 1.13 3kcvJ1 ILE 47 HG23 -0.15 -0.02 -0.08 -0.04 0.93 0.64 3kcvJ1 ILE 47 HD13 -0.17 -0.02 -0.03 -0.04 0.88 0.61 3kcvJ1 ALA 48 H -0.22 0.28 -0.56 -0.55 8.40 7.36 3kcvJ1 ALA 48 HA -0.11 0.02 0.45 -0.75 4.34 3.95 3kcvJ1 ALA 48 HB3 -0.95 0.06 0.21 -0.04 1.41 0.69 3kcvJ1 PHE 49 H 0.24 0.47 0.07 -0.55 8.34 8.58 3kcvJ1 PHE 49 HA 0.46 0.01 0.49 -0.75 4.62 4.83 3kcvJ1 PHE 49 HB2 0.24 0.09 0.22 -0.04 3.15 3.66 3kcvJ1 PHE 49 HB3 0.37 -0.02 -0.08 -0.04 3.06 3.30 3kcvJ1 PHE 49 HD2 0.22 -0.00 0.06 -0.04 7.28 7.51 3kcvJ1 PHE 49 HE2 -0.21 -0.03 -0.13 -0.04 7.38 6.97 3kcvJ1 PHE 49 HZ -0.19 0.06 -0.05 -0.04 7.32 7.10 3kcvJ1 VAL 50 H 0.21 0.69 -0.17 -0.55 8.24 8.42 3kcvJ1 VAL 50 HA 0.51 -0.02 0.48 -0.75 4.13 4.35 3kcvJ1 VAL 50 HB 0.31 0.13 0.10 -0.04 2.12 2.61 3kcvJ1 VAL 50 HG13 0.44 -0.02 -0.14 -0.04 0.97 1.21 3kcvJ1 VAL 50 HG23 0.36 0.02 -0.08 -0.04 0.95 1.21 3kcvJ1 PHE 51 H 0.37 0.64 -0.08 -0.55 8.34 8.71 3kcvJ1 PHE 51 HA 0.17 -0.03 0.40 -0.75 4.62 4.41 3kcvJ1 PHE 51 HB2 0.07 0.09 0.15 -0.04 3.15 3.42 3kcvJ1 PHE 51 HB3 0.13 0.12 -0.01 -0.04 3.06 3.25 3kcvJ1 PHE 51 HD2 0.05 0.12 0.07 -0.04 7.28 7.48 3kcvJ1 PHE 51 HE2 0.01 -0.02 0.01 -0.04 7.38 7.35 3kcvJ1 PHE 51 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 3kcvJ1 TYR 52 H 0.49 0.37 -0.33 -0.55 8.29 8.27 3kcvJ1 TYR 52 HA -0.02 0.02 0.25 -0.75 4.56 4.06 3kcvJ1 TYR 52 HB2 0.13 0.02 0.08 -0.04 3.06 3.25 3kcvJ1 TYR 52 HB3 0.32 0.08 0.18 -0.04 2.98 3.52 3kcvJ1 TYR 52 HD2 0.03 0.10 -0.18 -0.04 7.15 7.07 3kcvJ1 TYR 52 HE2 -0.08 0.02 -0.11 -0.04 6.85 6.64 3kcvJ1 ILE 53 H 0.31 0.60 -0.04 -0.55 8.25 8.56 3kcvJ1 ILE 53 HA -0.24 0.02 0.40 -0.75 4.18 3.60 3kcvJ1 ILE 53 HB -0.03 0.10 0.14 -0.04 1.89 2.06 3kcvJ1 ILE 53 HG12 0.16 0.13 0.01 -0.04 1.49 1.74 3kcvJ1 ILE 53 HG13 -0.26 -0.08 -0.10 -0.04 1.21 0.73 3kcvJ1 ILE 53 HG23 -1.51 -0.02 -0.27 -0.04 0.93 -0.91 3kcvJ1 ILE 53 HD13 -0.16 -0.02 -0.20 -0.04 0.88 0.46 3kcvJ1 THR 54 H 0.33 0.67 -0.09 -0.55 8.28 8.65 3kcvJ1 THR 54 HA 0.62 -0.07 0.36 -0.75 4.39 4.54 3kcvJ1 THR 54 HB 0.41 0.16 0.16 -0.04 4.32 5.00 3kcvJ1 THR 54 HG23 0.27 -0.03 -0.16 -0.04 1.22 1.26 3kcvJ1 ALA 55 H -0.02 0.61 -0.26 -0.55 8.40 8.19 3kcvJ1 ALA 55 HA -0.03 0.04 0.45 -0.75 4.34 4.04 3kcvJ1 ALA 55 HB3 -0.25 -0.02 0.00 -0.04 1.41 1.11 3kcvJ1 THR 56 H -0.25 0.45 -0.17 -0.55 8.28 7.77 3kcvJ1 THR 56 HA -0.19 0.09 0.50 -0.75 4.39 4.04 3kcvJ1 THR 56 HB -0.29 -0.12 0.10 -0.04 4.32 3.97 3kcvJ1 THR 56 HG23 -0.61 0.03 -0.01 -0.04 1.22 0.59 3kcvJ1 THR 57 H -0.07 0.30 -0.57 -0.55 8.28 7.39 3kcvJ1 THR 57 HA -0.07 -0.05 0.63 -0.75 4.39 4.15 3kcvJ1 THR 57 HB 0.10 0.19 0.09 -0.04 4.32 4.66 3kcvJ1 THR 57 HG23 0.13 -0.05 -0.31 -0.04 1.22 0.96 3kcvJ1 GLY 58 H -0.02 0.10 0.17 -0.55 8.43 8.13 3kcvJ1 GLY 58 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 3kcvJ1 GLY 58 HA3 0.01 0.14 0.61 -0.51 4.01 4.25 3kcvJ1 THR 59 H -0.02 0.13 0.03 -0.55 8.28 7.87 3kcvJ1 THR 59 HA -0.02 0.18 0.87 -0.75 4.39 4.67 3kcvJ1 THR 59 HB -0.05 -0.07 0.06 -0.04 4.32 4.22 3kcvJ1 THR 59 HG23 -0.05 0.04 -0.53 -0.04 1.22 0.64 3kcvJ1 GLY 60 H -0.00 0.11 0.00 -0.55 8.43 8.00 3kcvJ1 GLY 60 HA2 0.01 0.18 0.65 -0.51 4.01 4.34 3kcvJ1 GLY 60 HA3 0.01 0.04 0.33 -0.51 4.01 3.87 3kcvJ1 THR 61 H 0.00 0.07 -0.16 -0.55 8.28 7.64 3kcvJ1 THR 61 HA 0.00 0.07 0.33 -0.75 4.39 4.04 3kcvJ1 THR 61 HB 0.00 -0.00 0.11 -0.04 4.32 4.39 3kcvJ1 THR 61 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 3kcvJ1 MET 62 H 0.00 0.30 -1.15 -0.55 8.47 7.08 3kcvJ1 MET 62 HA -0.00 0.14 0.70 -0.75 4.52 4.59 3kcvJ1 MET 62 HB2 -0.01 -0.01 -0.23 -0.04 2.15 1.85 3kcvJ1 MET 62 HB3 -0.02 0.07 -0.08 -0.04 2.03 1.96 3kcvJ1 MET 62 HG2 -0.04 0.03 -0.31 -0.04 2.63 2.28 3kcvJ1 MET 62 HG3 -0.02 -0.04 -0.05 -0.04 2.56 2.41 3kcvJ1 MET 62 HE3 -0.06 -0.03 -0.22 -0.04 2.10 1.75 3kcvJ1 PRO 63 HA 0.05 0.03 0.33 -0.51 4.44 4.34 3kcvJ1 PRO 63 HB2 0.00 -0.14 0.10 -0.04 2.28 2.20 3kcvJ1 PRO 63 HB3 0.03 0.03 0.08 -0.04 2.02 2.13 3kcvJ1 PRO 63 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 3kcvJ1 PRO 63 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 3kcvJ1 PRO 63 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 3kcvJ1 PRO 63 HD3 0.00 0.24 0.26 -0.04 3.65 4.11 3kcvJ1 PHE 64 H 0.18 0.15 0.19 -0.55 8.34 8.30 3kcvJ1 PHE 64 HA -0.02 0.18 0.39 -0.75 4.62 4.40 3kcvJ1 PHE 64 HB2 -0.02 0.07 0.19 -0.04 3.15 3.35 3kcvJ1 PHE 64 HB3 -0.01 -0.13 0.22 -0.04 3.06 3.09 3kcvJ1 PHE 64 HD2 -0.02 -0.06 0.03 -0.04 7.28 7.19 3kcvJ1 PHE 64 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.33 3kcvJ1 PHE 64 HZ -0.01 0.13 -0.02 -0.04 7.32 7.37 3kcvJ1 GLY 65 H 0.15 0.08 -0.02 -0.55 8.43 8.10 3kcvJ1 GLY 65 HA2 -0.55 0.14 0.35 -0.51 4.01 3.44 3kcvJ1 GLY 65 HA3 -0.06 0.05 0.29 -0.51 4.01 3.79 3kcvJ1 MET 66 H -0.07 0.18 -0.27 -0.55 8.47 7.77 3kcvJ1 MET 66 HA -0.08 0.05 0.52 -0.75 4.52 4.26 3kcvJ1 MET 66 HB2 -0.03 -0.04 0.10 -0.04 2.15 2.13 3kcvJ1 MET 66 HB3 -0.05 0.08 -0.03 -0.04 2.03 1.99 3kcvJ1 MET 66 HG2 -0.03 0.03 0.01 -0.04 2.63 2.60 3kcvJ1 MET 66 HG3 -0.04 -0.01 0.05 -0.04 2.56 2.52 3kcvJ1 MET 66 HE3 -0.03 -0.02 -0.11 -0.04 2.10 1.90 3kcvJ1 ALA 67 H -0.13 0.57 -0.10 -0.55 8.40 8.19 3kcvJ1 ALA 67 HA -0.12 0.03 0.44 -0.75 4.34 3.94 3kcvJ1 ALA 67 HB3 -0.12 0.05 0.04 -0.04 1.41 1.33 3kcvJ1 LYS 68 H -0.32 0.50 -0.03 -0.55 8.42 8.01 3kcvJ1 LYS 68 HA -0.11 0.08 0.56 -0.75 4.32 4.08 3kcvJ1 LYS 68 HB2 -0.63 0.03 0.14 -0.04 1.87 1.38 3kcvJ1 LYS 68 HB3 -0.26 -0.01 0.13 -0.04 1.79 1.61 3kcvJ1 LYS 68 HG2 -0.35 0.05 0.02 -0.04 1.46 1.14 3kcvJ1 LYS 68 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 3kcvJ1 LYS 68 HD2 -0.27 -0.15 -0.07 -0.04 1.69 1.15 3kcvJ1 LYS 68 HD3 -0.42 -0.01 0.02 -0.04 1.68 1.23 3kcvJ1 LYS 68 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.95 3kcvJ1 LYS 68 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 3kcvJ1 LEU 69 H -0.17 0.47 -0.25 -0.55 8.37 7.87 3kcvJ1 LEU 69 HA -0.10 0.02 0.55 -0.75 4.35 4.06 3kcvJ1 LEU 69 HB2 -0.09 0.04 0.13 -0.04 1.64 1.67 3kcvJ1 LEU 69 HB3 -0.09 0.10 0.22 -0.04 1.64 1.83 3kcvJ1 LEU 69 HG -0.06 -0.01 -0.26 -0.04 1.64 1.27 3kcvJ1 LEU 69 HD13 -0.05 -0.03 0.00 -0.04 0.93 0.81 3kcvJ1 LEU 69 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.78 3kcvJ1 VAL 70 H -0.11 0.57 -0.10 -0.55 8.24 8.05 3kcvJ1 VAL 70 HA -0.09 -0.00 0.50 -0.75 4.13 3.78 3kcvJ1 VAL 70 HB -0.11 0.13 0.12 -0.04 2.12 2.22 3kcvJ1 VAL 70 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.64 3kcvJ1 VAL 70 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 3kcvJ1 GLY 71 H -0.13 0.59 -0.20 -0.55 8.43 8.14 3kcvJ1 GLY 71 HA2 -0.15 0.03 0.41 -0.51 4.01 3.79 3kcvJ1 GLY 71 HA3 -0.18 0.12 0.28 -0.51 4.01 3.71 3kcvJ1 GLY 72 H -0.02 0.44 -0.46 -0.55 8.43 7.85 3kcvJ1 GLY 72 HA2 -0.13 -0.02 0.45 -0.51 4.01 3.80 3kcvJ1 GLY 72 HA3 -0.10 0.10 0.44 -0.51 4.01 3.94 3kcvJ1 ILE 73 H -0.06 0.69 0.07 -0.55 8.25 8.40 3kcvJ1 ILE 73 HA -0.06 -0.03 0.41 -0.75 4.18 3.74 3kcvJ1 ILE 73 HB -0.08 0.14 0.08 -0.04 1.89 1.98 3kcvJ1 ILE 73 HG12 -0.06 -0.08 0.00 -0.04 1.49 1.31 3kcvJ1 ILE 73 HG13 -0.06 0.19 0.12 -0.04 1.21 1.41 3kcvJ1 ILE 73 HG23 -0.09 -0.03 0.01 -0.04 0.93 0.78 3kcvJ1 ILE 73 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 3kcvJ1 CYS 74 H -0.06 0.32 -0.76 -0.55 8.50 7.44 3kcvJ1 CYS 74 HA -0.12 0.06 0.70 -0.75 4.58 4.47 3kcvJ1 CYS 74 HB2 -0.25 0.17 0.07 -0.04 2.97 2.92 3kcvJ1 CYS 74 HB3 -0.72 -0.07 -0.19 -0.04 2.97 1.95 3kcvJ1 PHE 75 H 0.13 0.49 -0.03 -0.55 8.34 8.39 3kcvJ1 PHE 75 HA 0.00 0.11 0.40 -0.75 4.62 4.38 3kcvJ1 PHE 75 HB2 -0.18 0.17 0.19 -0.04 3.15 3.29 3kcvJ1 PHE 75 HB3 -0.19 0.06 0.07 -0.04 3.06 2.96 3kcvJ1 PHE 75 HD2 -0.22 0.13 -0.21 -0.04 7.28 6.94 3kcvJ1 PHE 75 HE2 -0.37 -0.04 -0.11 -0.04 7.38 6.83 3kcvJ1 PHE 75 HZ -0.49 -0.08 0.01 -0.04 7.32 6.72 3kcvJ1 SER 76 H 0.02 0.29 -0.58 -0.55 8.46 7.64 3kcvJ1 SER 76 HA -0.13 -0.04 0.07 -0.75 4.49 3.64 3kcvJ1 SER 76 HB2 -0.07 -0.06 -0.05 -0.04 3.95 3.73 3kcvJ1 SER 76 HB3 -0.02 0.06 0.03 -0.04 3.93 3.95 3kcvJ1 LEU 77 H 0.00 0.43 -0.37 -0.55 8.37 7.88 3kcvJ1 LEU 77 HA -0.10 -0.01 0.41 -0.75 4.35 3.90 3kcvJ1 LEU 77 HB2 0.07 0.07 0.10 -0.04 1.64 1.83 3kcvJ1 LEU 77 HB3 -0.01 0.11 0.03 -0.04 1.64 1.73 3kcvJ1 LEU 77 HG -0.18 0.02 -0.01 -0.04 1.64 1.43 3kcvJ1 LEU 77 HD13 -0.22 0.00 -0.22 -0.04 0.93 0.45 3kcvJ1 LEU 77 HD23 -0.14 -0.03 0.02 -0.04 0.89 0.70 3kcvJ1 GLY 78 H -0.28 0.58 -0.19 -0.55 8.43 8.00 3kcvJ1 GLY 78 HA2 -0.30 0.10 0.24 -0.51 4.01 3.55 3kcvJ1 GLY 78 HA3 -0.38 0.05 0.27 -0.51 4.01 3.45 3kcvJ1 LEU 79 H -0.24 0.22 -0.14 -0.55 8.37 7.66 3kcvJ1 LEU 79 HA -0.10 0.04 0.58 -0.75 4.35 4.11 3kcvJ1 LEU 79 HB2 -0.14 -0.04 0.03 -0.04 1.64 1.45 3kcvJ1 LEU 79 HB3 -0.09 0.09 -0.00 -0.04 1.64 1.59 3kcvJ1 LEU 79 HG -0.05 0.01 -0.03 -0.04 1.64 1.53 3kcvJ1 LEU 79 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.78 3kcvJ1 LEU 79 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.81 3kcvJ1 ILE 80 H -0.13 0.64 -0.03 -0.55 8.25 8.18 3kcvJ1 ILE 80 HA -0.07 0.06 0.51 -0.75 4.18 3.93 3kcvJ1 ILE 80 HB -0.12 0.08 0.10 -0.04 1.89 1.91 3kcvJ1 ILE 80 HG12 -0.05 0.01 0.01 -0.04 1.49 1.42 3kcvJ1 ILE 80 HG13 -0.08 0.03 -0.03 -0.04 1.21 1.08 3kcvJ1 ILE 80 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.60 3kcvJ1 ILE 80 HD13 -0.08 -0.03 -0.18 -0.04 0.88 0.54 3kcvJ1 LEU 81 H -0.25 0.75 -0.15 -0.55 8.37 8.17 3kcvJ1 LEU 81 HA -0.34 0.01 0.33 -0.75 4.35 3.59 3kcvJ1 LEU 81 HB2 -0.50 0.32 0.18 -0.04 1.64 1.60 3kcvJ1 LEU 81 HB3 -1.14 0.01 0.04 -0.04 1.64 0.51 3kcvJ1 LEU 81 HG -1.41 -0.04 -0.06 -0.04 1.64 0.10 3kcvJ1 LEU 81 HD13 -0.33 -0.01 -0.03 -0.04 0.93 0.53 3kcvJ1 LEU 81 HD23 -0.71 -0.02 -0.03 -0.04 0.89 0.09 3kcvJ1 CYS 82 H -0.14 0.51 -0.13 -0.55 8.50 8.18 3kcvJ1 CYS 82 HA 0.47 -0.08 0.27 -0.75 4.58 4.49 3kcvJ1 CYS 82 HB2 0.00 0.05 0.20 -0.04 2.97 3.19 3kcvJ1 CYS 82 HB3 0.06 0.02 -0.12 -0.04 2.97 2.89 3kcvJ1 VAL 83 H -0.02 0.52 -0.31 -0.55 8.24 7.89 3kcvJ1 VAL 83 HA 0.05 0.05 0.49 -0.75 4.13 3.97 3kcvJ1 VAL 83 HB -0.03 0.15 0.18 -0.04 2.12 2.39 3kcvJ1 VAL 83 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 3kcvJ1 VAL 83 HG23 -0.02 -0.03 0.00 -0.04 0.95 0.87 3kcvJ1 VAL 84 H -0.02 0.63 0.07 -0.55 8.24 8.37 3kcvJ1 VAL 84 HA 0.02 0.07 0.56 -0.75 4.13 4.03 3kcvJ1 VAL 84 HB -0.04 0.13 0.06 -0.04 2.12 2.23 3kcvJ1 VAL 84 HG13 -0.00 -0.03 0.09 -0.04 0.97 0.99 3kcvJ1 VAL 84 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 3kcvJ1 CYS 85 H 0.06 -0.02 -0.82 -0.55 8.50 7.17 3kcvJ1 CYS 85 HA 0.07 0.14 0.72 -0.75 4.58 4.75 3kcvJ1 CYS 85 HB2 0.23 0.34 -0.03 -0.04 2.97 3.47 3kcvJ1 CYS 85 HB3 0.25 -0.12 -0.06 -0.04 2.97 3.00 3kcvJ1 GLY 86 H 0.09 0.15 -0.02 -0.55 8.43 8.10 3kcvJ1 GLY 86 HA2 0.08 0.04 0.36 -0.51 4.01 3.98 3kcvJ1 GLY 86 HA3 0.07 0.05 0.55 -0.51 4.01 4.17 3kcvJ1 ALA 87 H 0.14 0.30 0.05 -0.55 8.40 8.34 3kcvJ1 ALA 87 HA 0.00 0.05 0.69 -0.75 4.34 4.32 3kcvJ1 ALA 87 HB3 -0.10 0.02 0.02 -0.04 1.41 1.32 3kcvJ1 ASP 88 H -0.02 0.14 -0.13 -0.55 8.40 7.84 3kcvJ1 ASP 88 HA 0.06 0.11 0.52 -0.75 4.63 4.57 3kcvJ1 ASP 88 HB2 0.05 0.06 -0.01 -0.04 2.71 2.78 3kcvJ1 ASP 88 HB3 0.04 -0.05 -0.04 -0.04 2.70 2.62 3kcvJ1 LEU 89 H 0.05 0.20 0.03 -0.55 8.37 8.10 3kcvJ1 LEU 89 HA 0.05 0.16 0.84 -0.75 4.35 4.65 3kcvJ1 LEU 89 HB2 0.03 0.10 -0.23 -0.04 1.64 1.50 3kcvJ1 LEU 89 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 3kcvJ1 LEU 89 HG 0.15 -0.01 -0.18 -0.04 1.64 1.56 3kcvJ1 LEU 89 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 3kcvJ1 LEU 89 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 3kcvJ1 PHE 90 H 0.17 0.21 -0.02 -0.55 8.34 8.15 3kcvJ1 PHE 90 HA -0.16 -0.03 0.26 -0.75 4.62 3.94 3kcvJ1 PHE 90 HB2 -0.00 0.05 0.05 -0.04 3.15 3.21 3kcvJ1 PHE 90 HB3 -0.06 -0.04 0.10 -0.04 3.06 3.02 3kcvJ1 PHE 90 HD2 -0.06 -0.01 -0.01 -0.04 7.28 7.16 3kcvJ1 PHE 90 HE2 -0.11 0.01 -0.07 -0.04 7.38 7.17 3kcvJ1 PHE 90 HZ -0.22 0.04 -0.03 -0.04 7.32 7.07 3kcvJ1 THR 91 H -0.85 0.08 0.06 -0.55 8.28 7.03 3kcvJ1 THR 91 HA -0.67 0.01 0.29 -0.75 4.39 3.27 3kcvJ1 THR 91 HB -0.41 0.05 0.02 -0.04 4.32 3.94 3kcvJ1 THR 91 HG23 -2.01 -0.02 -0.10 -0.04 1.22 -0.95 3kcvJ1 SER 92 H -0.08 0.57 -0.42 -0.55 8.46 7.99 3kcvJ1 SER 92 HA -0.00 0.07 0.27 -0.75 4.49 4.07 3kcvJ1 SER 92 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 3kcvJ1 SER 92 HB3 0.01 -0.01 0.02 -0.04 3.93 3.92 3kcvJ1 THR 93 H 0.03 0.06 -0.55 -0.55 8.28 7.26 3kcvJ1 THR 93 HA 0.16 0.15 0.56 -0.75 4.39 4.51 3kcvJ1 THR 93 HB 0.17 -0.10 0.17 -0.04 4.32 4.51 3kcvJ1 THR 93 HG23 0.11 0.03 -0.03 -0.04 1.22 1.29 3kcvJ1 VAL 94 H 0.12 0.48 -0.79 -0.55 8.24 7.50 3kcvJ1 VAL 94 HA 0.12 0.06 0.48 -0.75 4.13 4.03 3kcvJ1 VAL 94 HB 0.36 -0.02 0.01 -0.04 2.12 2.43 3kcvJ1 VAL 94 HG13 0.06 0.00 -0.14 -0.04 0.97 0.85 3kcvJ1 VAL 94 HG23 0.09 0.09 0.14 -0.04 0.95 1.23 3kcvJ1 LEU 95 H 0.26 0.06 -0.44 -0.55 8.37 7.69 3kcvJ1 LEU 95 HA 0.15 0.16 0.45 -0.75 4.35 4.35 3kcvJ1 LEU 95 HB2 0.20 0.01 0.06 -0.04 1.64 1.87 3kcvJ1 LEU 95 HB3 0.08 -0.02 -0.04 -0.04 1.64 1.62 3kcvJ1 LEU 95 HG -0.17 0.05 -0.00 -0.04 1.64 1.47 3kcvJ1 LEU 95 HD13 -0.21 0.01 -0.02 -0.04 0.93 0.68 3kcvJ1 LEU 95 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 3kcvJ1 ILE 96 H 0.13 0.12 0.01 -0.55 8.25 7.96 3kcvJ1 ILE 96 HA 0.03 0.06 0.55 -0.75 4.18 4.07 3kcvJ1 ILE 96 HB 0.20 0.11 0.11 -0.04 1.89 2.28 3kcvJ1 ILE 96 HG12 0.08 0.04 0.04 -0.04 1.49 1.61 3kcvJ1 ILE 96 HG13 0.13 -0.03 0.09 -0.04 1.21 1.36 3kcvJ1 ILE 96 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.78 3kcvJ1 ILE 96 HD13 0.14 -0.01 -0.02 -0.04 0.88 0.95 3kcvJ1 VAL 97 H 0.14 0.40 -0.28 -0.55 8.24 7.95 3kcvJ1 VAL 97 HA -0.06 -0.02 0.24 -0.75 4.13 3.53 3kcvJ1 VAL 97 HB 0.12 0.14 -0.01 -0.04 2.12 2.33 3kcvJ1 VAL 97 HG13 0.08 -0.02 -0.06 -0.04 0.97 0.93 3kcvJ1 VAL 97 HG23 0.44 0.05 -0.07 -0.04 0.95 1.33 3kcvJ1 VAL 98 H 0.05 0.20 -0.37 -0.55 8.24 7.57 3kcvJ1 VAL 98 HA -0.02 0.17 0.80 -0.75 4.13 4.33 3kcvJ1 VAL 98 HB 0.04 0.01 0.03 -0.04 2.12 2.16 3kcvJ1 VAL 98 HG13 0.06 0.07 0.03 -0.04 0.97 1.10 3kcvJ1 VAL 98 HG23 0.05 0.06 -0.06 -0.04 0.95 0.95 3kcvJ1 ALA 99 H -0.01 0.37 -0.11 -0.55 8.40 8.11 3kcvJ1 ALA 99 HA -0.05 -0.01 0.34 -0.75 4.34 3.87 3kcvJ1 ALA 99 HB3 -0.04 -0.01 0.15 -0.04 1.41 1.47 3kcvJ1 LYS 100 H -0.14 0.39 -0.33 -0.55 8.42 7.78 3kcvJ1 LYS 100 HA -0.31 0.17 0.34 -0.75 4.32 3.77 3kcvJ1 LYS 100 HB2 -0.32 -0.13 -0.05 -0.04 1.87 1.32 3kcvJ1 LYS 100 HB3 -0.28 0.05 -0.02 -0.04 1.79 1.51 3kcvJ1 LYS 100 HG2 -0.53 -0.16 -0.04 -0.04 1.46 0.68 3kcvJ1 LYS 100 HG3 -0.62 0.04 -0.01 -0.04 1.46 0.82 3kcvJ1 LYS 100 HD2 -0.64 0.39 0.04 -0.04 1.69 1.43 3kcvJ1 LYS 100 HD3 -1.00 -0.24 -0.33 -0.04 1.68 0.07 3kcvJ1 LYS 100 HE2 -3.96 -0.19 -0.02 -0.04 2.99 -1.23 3kcvJ1 LYS 100 HE3 -1.27 0.04 -0.03 -0.04 2.99 1.69 3kcvJ1 ARG 104 HA -0.08 -0.12 0.21 -0.75 4.34 3.60 3kcvJ1 ARG 104 HB2 -0.09 0.37 0.07 -0.04 1.90 2.20 3kcvJ1 ARG 104 HB3 -0.09 -0.60 0.25 -0.04 1.80 1.31 3kcvJ1 ARG 104 HG2 -0.05 -0.08 0.07 -0.04 1.67 1.57 3kcvJ1 ARG 104 HG3 -0.05 0.01 0.08 -0.04 1.67 1.67 3kcvJ1 ARG 104 HD2 -0.05 0.11 0.05 -0.04 3.22 3.29 3kcvJ1 ARG 104 HD3 -0.04 -0.09 0.04 -0.04 3.22 3.09 3kcvJ1 ILE 105 H -0.11 0.08 0.07 -0.55 8.25 7.74 3kcvJ1 ILE 105 HA -0.12 -0.02 0.20 -0.75 4.18 3.49 3kcvJ1 ILE 105 HB -0.09 -0.14 0.10 -0.04 1.89 1.72 3kcvJ1 ILE 105 HG12 -0.21 0.08 -0.45 -0.04 1.49 0.86 3kcvJ1 ILE 105 HG13 -0.12 -0.10 -0.15 -0.04 1.21 0.81 3kcvJ1 ILE 105 HG23 -0.07 0.02 0.04 -0.04 0.93 0.88 3kcvJ1 ILE 105 HD13 -0.12 0.08 -0.33 -0.04 0.88 0.47 3kcvJ1 THR 106 H -0.13 -0.01 0.15 -0.55 8.28 7.75 3kcvJ1 THR 106 HA -0.38 0.34 0.46 -0.75 4.39 4.05 3kcvJ1 THR 106 HB -0.05 -0.10 0.18 -0.04 4.32 4.31 3kcvJ1 THR 106 HG23 -0.07 0.05 0.04 -0.04 1.22 1.20 3kcvJ1 TRP 107 H -0.21 0.21 0.18 -0.55 7.97 7.60 3kcvJ1 TRP 107 HA -0.13 0.16 0.49 -0.75 4.62 4.39 3kcvJ1 TRP 107 HB2 -0.06 -0.11 0.22 -0.04 3.23 3.24 3kcvJ1 TRP 107 HB3 -0.08 0.04 0.04 -0.04 3.23 3.19 3kcvJ1 TRP 107 HD1 -0.05 -0.02 0.10 -0.04 7.22 7.20 3kcvJ1 TRP 107 HE1 -0.06 0.05 0.03 -0.04 10.20 10.18 3kcvJ1 TRP 107 HE3 -0.16 -0.09 0.03 -0.04 7.59 7.33 3kcvJ1 TRP 107 HZ2 -0.08 0.04 0.00 -0.04 7.44 7.36 3kcvJ1 TRP 107 HZ3 -0.16 0.01 -0.01 -0.04 7.13 6.93 3kcvJ1 TRP 107 HH2 -0.11 0.07 -0.00 -0.04 7.19 7.10 3kcvJ1 GLY 108 H 0.19 0.17 0.06 -0.55 8.43 8.30 3kcvJ1 GLY 108 HA2 0.07 0.07 0.35 -0.51 4.01 3.99 3kcvJ1 GLY 108 HA3 0.06 0.09 0.29 -0.51 4.01 3.94 3kcvJ1 GLN 109 H -0.00 -0.01 -0.65 -0.55 8.47 7.27 3kcvJ1 GLN 109 HA -0.00 0.04 0.38 -0.75 4.36 4.03 3kcvJ1 GLN 109 HB2 -0.08 0.14 0.06 -0.04 2.15 2.23 3kcvJ1 GLN 109 HB3 -0.05 0.05 -0.04 -0.04 2.02 1.94 3kcvJ1 GLN 109 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.38 3kcvJ1 GLN 109 HG3 -0.02 -0.07 -0.01 -0.04 2.39 2.24 3kcvJ1 GLN 109 HE21 -0.03 0.07 0.01 -0.04 6.97 6.98 3kcvJ1 GLN 109 HE22 -0.02 0.00 0.00 -0.04 7.69 7.64 3kcvJ1 LEU 110 H -0.10 0.61 0.06 -0.55 8.37 8.40 3kcvJ1 LEU 110 HA -0.15 -0.00 0.40 -0.75 4.35 3.84 3kcvJ1 LEU 110 HB2 -0.28 0.08 0.05 -0.04 1.64 1.45 3kcvJ1 LEU 110 HB3 -0.18 0.06 0.17 -0.04 1.64 1.65 3kcvJ1 LEU 110 HG -0.78 -0.14 -0.02 -0.04 1.64 0.65 3kcvJ1 LEU 110 HD13 -0.57 0.03 -0.08 -0.04 0.93 0.27 3kcvJ1 LEU 110 HD23 -0.76 -0.00 -0.33 -0.04 0.89 -0.24 3kcvJ1 ALA 111 H -0.01 0.68 -0.18 -0.55 8.40 8.35 3kcvJ1 ALA 111 HA 0.04 -0.01 0.44 -0.75 4.34 4.05 3kcvJ1 ALA 111 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 3kcvJ1 LYS 112 H 0.05 0.56 -0.12 -0.55 8.42 8.35 3kcvJ1 LYS 112 HA 0.10 -0.01 0.47 -0.75 4.32 4.13 3kcvJ1 LYS 112 HB2 0.04 0.14 0.13 -0.04 1.87 2.14 3kcvJ1 LYS 112 HB3 0.06 -0.06 0.06 -0.04 1.79 1.81 3kcvJ1 LYS 112 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 3kcvJ1 LYS 112 HG3 0.04 0.01 0.06 -0.04 1.46 1.54 3kcvJ1 LYS 112 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 3kcvJ1 LYS 112 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3kcvJ1 LYS 112 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3kcvJ1 LYS 112 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 3kcvJ1 ASN 113 H 0.09 0.39 -0.35 -0.55 8.53 8.11 3kcvJ1 ASN 113 HA 0.17 0.06 0.64 -0.75 4.76 4.89 3kcvJ1 ASN 113 HB2 0.10 0.04 0.07 -0.04 2.88 3.04 3kcvJ1 ASN 113 HB3 0.12 0.16 0.17 -0.04 2.79 3.20 3kcvJ1 ASN 113 HD21 0.15 -0.02 -0.05 -0.04 7.03 7.07 3kcvJ1 ASN 113 HD22 0.12 0.03 -0.02 -0.04 7.74 7.83 3kcvJ1 TRP 114 H 0.36 0.61 0.07 -0.55 7.97 8.47 3kcvJ1 TRP 114 HA 0.20 -0.08 0.38 -0.75 4.62 4.36 3kcvJ1 TRP 114 HB2 0.11 0.12 0.22 -0.04 3.23 3.64 3kcvJ1 TRP 114 HB3 0.25 -0.01 0.01 -0.04 3.23 3.44 3kcvJ1 TRP 114 HD1 0.02 -0.07 -0.07 -0.04 7.22 7.05 3kcvJ1 TRP 114 HE1 -0.07 0.02 -0.06 -0.04 10.20 10.05 3kcvJ1 TRP 114 HE3 0.05 0.00 -0.01 -0.04 7.59 7.59 3kcvJ1 TRP 114 HZ2 -0.10 0.07 -0.03 -0.04 7.44 7.34 3kcvJ1 TRP 114 HZ3 -0.01 0.02 0.03 -0.04 7.13 7.12 3kcvJ1 TRP 114 HH2 -0.06 0.02 0.03 -0.04 7.19 7.14 3kcvJ1 LEU 115 H 0.35 0.81 0.05 -0.55 8.37 9.03 3kcvJ1 LEU 115 HA 0.24 -0.01 0.43 -0.75 4.35 4.25 3kcvJ1 LEU 115 HB2 0.16 0.09 0.12 -0.04 1.64 1.97 3kcvJ1 LEU 115 HB3 0.16 -0.03 0.13 -0.04 1.64 1.87 3kcvJ1 LEU 115 HG 0.10 -0.02 -0.23 -0.04 1.64 1.45 3kcvJ1 LEU 115 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 3kcvJ1 LEU 115 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 3kcvJ1 ASN 116 H 0.24 0.41 -0.30 -0.55 8.53 8.33 3kcvJ1 ASN 116 HA 0.33 -0.01 0.42 -0.75 4.76 4.74 3kcvJ1 ASN 116 HB2 0.18 0.26 0.24 -0.04 2.88 3.51 3kcvJ1 ASN 116 HB3 0.24 0.06 0.14 -0.04 2.79 3.18 3kcvJ1 ASN 116 HD21 0.04 -0.04 0.04 -0.04 7.03 7.02 3kcvJ1 ASN 116 HD22 0.10 0.01 0.06 -0.04 7.74 7.87 3kcvJ1 VAL 117 H 0.32 0.66 -0.20 -0.55 8.24 8.47 3kcvJ1 VAL 117 HA 0.16 0.02 0.47 -0.75 4.13 4.03 3kcvJ1 VAL 117 HB 0.30 0.09 0.11 -0.04 2.12 2.58 3kcvJ1 VAL 117 HG13 0.14 -0.03 -0.28 -0.04 0.97 0.76 3kcvJ1 VAL 117 HG23 0.19 0.04 -0.04 -0.04 0.95 1.09 3kcvJ1 TYR 118 H 0.44 0.81 0.06 -0.55 8.29 9.04 3kcvJ1 TYR 118 HA -0.04 -0.07 0.47 -0.75 4.56 4.16 3kcvJ1 TYR 118 HB2 -0.04 0.06 0.14 -0.04 3.06 3.18 3kcvJ1 TYR 118 HB3 0.06 0.14 0.17 -0.04 2.98 3.30 3kcvJ1 TYR 118 HD2 -1.33 -0.01 -0.08 -0.04 7.15 5.70 3kcvJ1 TYR 118 HE2 -0.41 -0.02 -0.04 -0.04 6.85 6.35 3kcvJ1 PHE 119 H 0.46 0.56 -0.17 -0.55 8.34 8.64 3kcvJ1 PHE 119 HA 0.13 0.00 0.40 -0.75 4.62 4.40 3kcvJ1 PHE 119 HB2 0.21 0.04 0.11 -0.04 3.15 3.47 3kcvJ1 PHE 119 HB3 0.34 0.10 0.15 -0.04 3.06 3.62 3kcvJ1 PHE 119 HD2 0.18 0.00 0.01 -0.04 7.28 7.44 3kcvJ1 PHE 119 HE2 0.05 0.00 -0.01 -0.04 7.38 7.38 3kcvJ1 PHE 119 HZ 0.09 0.01 -0.01 -0.04 7.32 7.37 3kcvJ1 GLY 120 H 0.24 0.60 0.01 -0.55 8.43 8.74 3kcvJ1 GLY 120 HA2 -1.04 -0.01 0.53 -0.51 4.01 2.98 3kcvJ1 GLY 120 HA3 -0.71 0.11 0.36 -0.51 4.01 3.26 3kcvJ1 ASN 121 H -0.11 0.81 -0.10 -0.55 8.53 8.58 3kcvJ1 ASN 121 HA -0.17 0.12 0.49 -0.75 4.76 4.44 3kcvJ1 ASN 121 HB2 -0.17 0.20 0.23 -0.04 2.88 3.09 3kcvJ1 ASN 121 HB3 -0.11 -0.10 0.04 -0.04 2.79 2.58 3kcvJ1 ASN 121 HD21 -0.04 0.31 0.28 -0.04 7.03 7.55 3kcvJ1 ASN 121 HD22 -0.12 0.38 0.25 -0.04 7.74 8.21 3kcvJ1 LEU 122 H -0.18 0.49 -0.21 -0.55 8.37 7.92 3kcvJ1 LEU 122 HA -0.09 -0.00 0.41 -0.75 4.35 3.91 3kcvJ1 LEU 122 HB2 -0.11 -0.00 0.14 -0.04 1.64 1.62 3kcvJ1 LEU 122 HB3 -0.11 0.23 0.26 -0.04 1.64 1.98 3kcvJ1 LEU 122 HG -0.01 -0.01 -0.18 -0.04 1.64 1.39 3kcvJ1 LEU 122 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 3kcvJ1 LEU 122 HD23 0.21 -0.01 0.01 -0.04 0.89 1.05 3kcvJ1 VAL 123 H -0.33 0.60 0.02 -0.55 8.24 7.99 3kcvJ1 VAL 123 HA -0.13 -0.02 0.38 -0.75 4.13 3.60 3kcvJ1 VAL 123 HB -0.38 0.11 0.23 -0.04 2.12 2.03 3kcvJ1 VAL 123 HG13 -0.10 -0.02 -0.10 -0.04 0.97 0.71 3kcvJ1 VAL 123 HG23 -0.41 0.02 0.07 -0.04 0.95 0.59 3kcvJ1 GLY 124 H -0.23 0.59 -0.13 -0.55 8.43 8.12 3kcvJ1 GLY 124 HA2 -0.12 -0.02 0.39 -0.51 4.01 3.74 3kcvJ1 GLY 124 HA3 -0.19 0.21 0.44 -0.51 4.01 3.96 3kcvJ1 ALA 125 H -0.06 0.62 -0.11 -0.55 8.40 8.31 3kcvJ1 ALA 125 HA 0.14 0.08 0.37 -0.75 4.34 4.17 3kcvJ1 ALA 125 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 3kcvJ1 LEU 126 H 0.02 0.74 0.04 -0.55 8.37 8.62 3kcvJ1 LEU 126 HA 0.02 0.00 0.40 -0.75 4.35 4.02 3kcvJ1 LEU 126 HB2 -0.02 0.11 0.17 -0.04 1.64 1.86 3kcvJ1 LEU 126 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 3kcvJ1 LEU 126 HG 0.00 0.12 0.11 -0.04 1.64 1.83 3kcvJ1 LEU 126 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 3kcvJ1 LEU 126 HD23 -0.06 -0.02 0.06 -0.04 0.89 0.84 3kcvJ1 LEU 127 H 0.02 0.69 -0.10 -0.55 8.37 8.43 3kcvJ1 LEU 127 HA 0.03 -0.04 0.54 -0.75 4.35 4.13 3kcvJ1 LEU 127 HB2 0.02 0.16 0.17 -0.04 1.64 1.96 3kcvJ1 LEU 127 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 3kcvJ1 LEU 127 HG -0.01 0.14 0.11 -0.04 1.64 1.83 3kcvJ1 LEU 127 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 3kcvJ1 LEU 127 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 3kcvJ1 PHE 128 H 0.26 0.57 -0.19 -0.55 8.34 8.42 3kcvJ1 PHE 128 HA 0.08 -0.04 0.48 -0.75 4.62 4.39 3kcvJ1 PHE 128 HB2 0.03 0.11 0.22 -0.04 3.15 3.48 3kcvJ1 PHE 128 HB3 0.18 0.05 0.13 -0.04 3.06 3.38 3kcvJ1 PHE 128 HD2 -0.21 -0.00 -0.06 -0.04 7.28 6.96 3kcvJ1 PHE 128 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.21 3kcvJ1 PHE 128 HZ -0.01 0.01 -0.03 -0.04 7.32 7.26 3kcvJ1 VAL 129 H 0.32 0.60 -0.05 -0.55 8.24 8.56 3kcvJ1 VAL 129 HA 0.06 -0.03 0.47 -0.75 4.13 3.87 3kcvJ1 VAL 129 HB -0.04 0.23 0.18 -0.04 2.12 2.44 3kcvJ1 VAL 129 HG13 -0.24 -0.04 -0.13 -0.04 0.97 0.52 3kcvJ1 VAL 129 HG23 -0.16 0.07 0.04 -0.04 0.95 0.87 3kcvJ1 LEU 130 H 0.02 0.53 -0.14 -0.55 8.37 8.24 3kcvJ1 LEU 130 HA 0.02 -0.02 0.44 -0.75 4.35 4.03 3kcvJ1 LEU 130 HB2 -0.02 0.02 0.14 -0.04 1.64 1.73 3kcvJ1 LEU 130 HB3 0.01 0.19 0.22 -0.04 1.64 2.02 3kcvJ1 LEU 130 HG 0.01 -0.00 -0.12 -0.04 1.64 1.48 3kcvJ1 LEU 130 HD13 0.02 -0.03 0.06 -0.04 0.93 0.93 3kcvJ1 LEU 130 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 3kcvJ1 LEU 131 H -0.02 0.55 0.02 -0.55 8.37 8.37 3kcvJ1 LEU 131 HA -0.05 -0.00 0.40 -0.75 4.35 3.95 3kcvJ1 LEU 131 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 3kcvJ1 LEU 131 HB3 -0.21 0.08 0.18 -0.04 1.64 1.64 3kcvJ1 LEU 131 HG -0.21 0.02 -0.24 -0.04 1.64 1.17 3kcvJ1 LEU 131 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 3kcvJ1 LEU 131 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.86 3kcvJ1 MET 132 H -0.21 0.70 -0.13 -0.55 8.47 8.28 3kcvJ1 MET 132 HA -0.18 0.00 0.40 -0.75 4.52 3.99 3kcvJ1 MET 132 HB2 0.08 0.19 0.16 -0.04 2.15 2.54 3kcvJ1 MET 132 HB3 0.15 -0.10 -0.05 -0.04 2.03 1.98 3kcvJ1 MET 132 HG2 -0.89 0.09 0.02 -0.04 2.63 1.80 3kcvJ1 MET 132 HG3 0.24 -0.05 -0.06 -0.04 2.56 2.65 3kcvJ1 MET 132 HE3 -0.05 -0.02 -0.02 -0.04 2.10 1.97 3kcvJ1 TRP 133 H 0.13 0.68 -0.09 -0.55 7.97 8.14 3kcvJ1 TRP 133 HA -0.13 -0.10 0.50 -0.75 4.62 4.15 3kcvJ1 TRP 133 HB2 -0.19 -0.01 0.10 -0.04 3.23 3.09 3kcvJ1 TRP 133 HB3 -0.17 0.11 0.19 -0.04 3.23 3.32 3kcvJ1 TRP 133 HD1 -0.19 0.03 -0.13 -0.04 7.22 6.89 3kcvJ1 TRP 133 HE1 -0.18 0.01 -0.08 -0.04 10.20 9.91 3kcvJ1 TRP 133 HE3 -0.33 0.01 0.00 -0.04 7.59 7.23 3kcvJ1 TRP 133 HZ2 -0.14 0.07 -0.14 -0.04 7.44 7.18 3kcvJ1 TRP 133 HZ3 -1.12 -0.05 0.01 -0.04 7.13 5.93 3kcvJ1 TRP 133 HH2 -0.76 -0.05 -0.19 -0.04 7.19 6.14 3kcvJ1 LEU 134 H 0.05 0.75 0.05 -0.55 8.37 8.67 3kcvJ1 LEU 134 HA -0.23 -0.01 0.46 -0.75 4.35 3.81 3kcvJ1 LEU 134 HB2 -0.05 0.13 0.15 -0.04 1.64 1.83 3kcvJ1 LEU 134 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.50 3kcvJ1 LEU 134 HG 0.11 0.03 0.10 -0.04 1.64 1.84 3kcvJ1 LEU 134 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 3kcvJ1 LEU 134 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 3kcvJ1 SER 135 H -0.16 0.45 -0.46 -0.55 8.46 7.75 3kcvJ1 SER 135 HA -0.15 0.01 0.37 -0.75 4.49 3.97 3kcvJ1 SER 135 HB2 -0.16 -0.08 0.10 -0.04 3.95 3.76 3kcvJ1 SER 135 HB3 -0.15 0.12 0.11 -0.04 3.93 3.97 3kcvJ1 GLY 136 H -0.41 0.55 -0.69 -0.55 8.43 7.34 3kcvJ1 GLY 136 HA2 -0.40 -0.02 0.34 -0.51 4.01 3.43 3kcvJ1 GLY 136 HA3 -0.25 0.04 0.40 -0.51 4.01 3.69 3kcvJ1 GLU 137 H -0.25 0.27 0.00 -0.55 8.60 8.08 3kcvJ1 GLU 137 HA -0.38 0.19 0.45 -0.75 4.29 3.81 3kcvJ1 GLU 137 HB2 -0.39 0.10 -0.05 -0.04 2.09 1.71 3kcvJ1 GLU 137 HB3 -0.50 0.03 -0.00 -0.04 1.99 1.48 3kcvJ1 GLU 137 HG2 -1.33 0.01 -0.07 -0.04 2.34 0.91 3kcvJ1 GLU 137 HG3 -1.67 -0.09 -0.02 -0.04 2.34 0.51 3kcvJ1 TYR 138 H 0.17 0.14 -0.01 -0.55 8.29 8.04 3kcvJ1 TYR 138 HA 0.48 0.07 0.34 -0.75 4.56 4.70 3kcvJ1 TYR 138 HB2 -0.09 0.00 0.12 -0.04 3.06 3.05 3kcvJ1 TYR 138 HB3 0.10 0.05 0.12 -0.04 2.98 3.20 3kcvJ1 TYR 138 HD2 -0.91 -0.04 -0.05 -0.04 7.15 6.11 3kcvJ1 TYR 138 HE2 -0.53 0.03 0.03 -0.04 6.85 6.33 3kcvJ1 MET 139 H -0.45 0.19 -0.53 -0.55 8.47 7.13 3kcvJ1 MET 139 HA -0.24 0.05 0.47 -0.75 4.52 4.04 3kcvJ1 MET 139 HB2 -0.36 0.18 -0.00 -0.04 2.15 1.93 3kcvJ1 MET 139 HB3 -0.23 -0.02 0.05 -0.04 2.03 1.79 3kcvJ1 MET 139 HG2 -1.31 -0.04 -0.04 -0.04 2.63 1.21 3kcvJ1 MET 139 HG3 -0.34 0.04 -0.00 -0.04 2.56 2.22 3kcvJ1 MET 139 HE3 -0.08 0.00 -0.02 -0.04 2.10 1.96 3kcvJ1 THR 140 H -0.20 0.49 -0.41 -0.55 8.28 7.62 3kcvJ1 THR 140 HA -0.11 -0.01 0.46 -0.75 4.39 3.97 3kcvJ1 THR 140 HB -0.50 0.43 0.19 -0.04 4.32 4.40 3kcvJ1 THR 140 HG23 -0.13 -0.04 -0.14 -0.04 1.22 0.88 3kcvJ1 ALA 141 H -0.01 0.14 0.18 -0.55 8.40 8.16 3kcvJ1 ALA 141 HA 0.03 0.06 0.35 -0.75 4.34 4.02 3kcvJ1 ALA 141 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 3kcvJ1 ASN 142 H -0.01 0.14 0.00 -0.55 8.53 8.11 3kcvJ1 ASN 142 HA -0.02 0.04 0.34 -0.75 4.76 4.36 3kcvJ1 ASN 142 HB2 -0.01 -0.05 0.00 -0.04 2.88 2.78 3kcvJ1 ASN 142 HB3 0.00 0.13 0.01 -0.04 2.79 2.90 3kcvJ1 ASN 142 HD21 -0.02 0.03 0.12 -0.04 7.03 7.12 3kcvJ1 ASN 142 HD22 -0.01 0.00 0.10 -0.04 7.74 7.79 3kcvJ1 GLY 143 H 0.01 0.41 -0.28 -0.55 8.43 8.03 3kcvJ1 GLY 143 HA2 0.23 0.06 0.36 -0.51 4.01 4.14 3kcvJ1 GLY 143 HA3 -0.01 0.09 0.39 -0.51 4.01 3.97 3kcvJ1 GLN 144 H 0.07 0.50 -0.98 -0.55 8.47 7.51 3kcvJ1 GLN 144 HA 0.07 -0.01 0.20 -0.75 4.36 3.87 3kcvJ1 GLN 144 HB2 0.08 0.34 0.18 -0.04 2.15 2.71 3kcvJ1 GLN 144 HB3 0.06 -0.15 -0.04 -0.04 2.02 1.84 3kcvJ1 GLN 144 HG2 0.03 0.19 0.11 -0.04 2.40 2.69 3kcvJ1 GLN 144 HG3 0.03 -0.09 0.06 -0.04 2.39 2.35 3kcvJ1 GLN 144 HE21 0.02 0.02 0.05 -0.04 6.97 7.03 3kcvJ1 GLN 144 HE22 0.00 0.19 0.06 -0.04 7.69 7.90 3kcvJ1 TRP 145 H 0.29 0.46 -0.31 -0.55 7.97 7.87 3kcvJ1 TRP 145 HA 0.03 0.04 0.37 -0.75 4.62 4.31 3kcvJ1 TRP 145 HB2 0.02 0.01 -0.16 -0.04 3.23 3.05 3kcvJ1 TRP 145 HB3 0.02 0.02 0.02 -0.04 3.23 3.25 3kcvJ1 TRP 145 HD1 0.03 0.07 -0.08 -0.04 7.22 7.20 3kcvJ1 TRP 145 HE1 0.09 -0.00 -0.07 -0.04 10.20 10.18 3kcvJ1 TRP 145 HE3 0.07 -0.02 -0.30 -0.04 7.59 7.29 3kcvJ1 TRP 145 HZ2 0.16 0.03 -0.05 -0.04 7.44 7.54 3kcvJ1 TRP 145 HZ3 0.08 -0.05 -0.18 -0.04 7.13 6.94 3kcvJ1 TRP 145 HH2 0.17 -0.01 -0.12 -0.04 7.19 7.19 3kcvJ1 GLY 146 H 0.53 0.55 0.05 -0.55 8.43 9.01 3kcvJ1 GLY 146 HA2 0.34 -0.07 0.35 -0.51 4.01 4.12 3kcvJ1 GLY 146 HA3 0.32 0.03 0.38 -0.51 4.01 4.23 3kcvJ1 LEU 147 H 0.24 0.64 -0.44 -0.55 8.37 8.26 3kcvJ1 LEU 147 HA 0.11 -0.05 0.42 -0.75 4.35 4.08 3kcvJ1 LEU 147 HB2 0.11 -0.00 -0.07 -0.04 1.64 1.64 3kcvJ1 LEU 147 HB3 0.09 0.19 0.05 -0.04 1.64 1.92 3kcvJ1 LEU 147 HG 0.10 -0.03 -0.24 -0.04 1.64 1.43 3kcvJ1 LEU 147 HD13 0.29 -0.04 -0.03 -0.04 0.93 1.11 3kcvJ1 LEU 147 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 3kcvJ1 ASN 148 H -0.04 0.72 0.04 -0.55 8.53 8.71 3kcvJ1 ASN 148 HA -0.08 -0.05 0.50 -0.75 4.76 4.39 3kcvJ1 ASN 148 HB2 -0.17 0.08 0.23 -0.04 2.88 2.98 3kcvJ1 ASN 148 HB3 -0.44 0.05 0.09 -0.04 2.79 2.45 3kcvJ1 ASN 148 HD21 -0.13 0.03 -0.04 -0.04 7.03 6.85 3kcvJ1 ASN 148 HD22 -0.11 -0.10 0.13 -0.04 7.74 7.62 3kcvJ1 VAL 149 H -0.28 0.38 -0.35 -0.55 8.24 7.44 3kcvJ1 VAL 149 HA -0.24 0.02 0.38 -0.75 4.13 3.54 3kcvJ1 VAL 149 HB -0.15 0.20 0.11 -0.04 2.12 2.24 3kcvJ1 VAL 149 HG13 -0.18 -0.03 -0.22 -0.04 0.97 0.49 3kcvJ1 VAL 149 HG23 -0.54 0.01 -0.09 -0.04 0.95 0.28 3kcvJ1 LEU 150 H -0.16 0.50 -0.01 -0.55 8.37 8.16 3kcvJ1 LEU 150 HA -0.26 -0.02 0.41 -0.75 4.35 3.72 3kcvJ1 LEU 150 HB2 -0.40 0.11 0.23 -0.04 1.64 1.53 3kcvJ1 LEU 150 HB3 -1.54 -0.05 -0.03 -0.04 1.64 -0.02 3kcvJ1 LEU 150 HG -0.19 0.08 0.06 -0.04 1.64 1.54 3kcvJ1 LEU 150 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 3kcvJ1 LEU 150 HD23 -0.23 -0.01 0.03 -0.04 0.89 0.64 3kcvJ1 GLN 151 H -0.08 0.68 0.03 -0.55 8.47 8.54 3kcvJ1 GLN 151 HA 0.18 -0.02 0.48 -0.75 4.36 4.26 3kcvJ1 GLN 151 HB2 0.03 0.10 0.10 -0.04 2.15 2.33 3kcvJ1 GLN 151 HB3 0.09 -0.04 -0.03 -0.04 2.02 2.01 3kcvJ1 GLN 151 HG2 0.25 -0.05 0.01 -0.04 2.40 2.57 3kcvJ1 GLN 151 HG3 0.20 0.01 0.06 -0.04 2.39 2.62 3kcvJ1 GLN 151 HE21 0.07 -0.03 -0.03 -0.04 6.97 6.95 3kcvJ1 GLN 151 HE22 0.12 -0.02 -0.02 -0.04 7.69 7.72 3kcvJ1 THR 152 H -0.04 0.56 -0.25 -0.55 8.28 8.01 3kcvJ1 THR 152 HA 0.07 -0.00 0.34 -0.75 4.39 4.04 3kcvJ1 THR 152 HB -0.11 0.10 0.17 -0.04 4.32 4.44 3kcvJ1 THR 152 HG23 -0.07 -0.04 -0.16 -0.04 1.22 0.91 3kcvJ1 ALA 153 H -0.08 0.65 -0.19 -0.55 8.40 8.23 3kcvJ1 ALA 153 HA -0.06 -0.02 0.46 -0.75 4.34 3.96 3kcvJ1 ALA 153 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 3kcvJ1 ASP 154 H 0.04 0.69 0.00 -0.55 8.40 8.59 3kcvJ1 ASP 154 HA 0.03 -0.07 0.30 -0.75 4.63 4.14 3kcvJ1 ASP 154 HB2 0.27 0.07 0.12 -0.04 2.71 3.14 3kcvJ1 ASP 154 HB3 0.25 0.10 0.11 -0.04 2.70 3.12 3kcvJ1 HIS 155 H 0.16 0.57 -0.34 -0.55 8.41 8.25 3kcvJ1 HIS 155 HA 0.06 -0.03 0.31 -0.75 4.63 4.22 3kcvJ1 HIS 155 HB2 0.05 -0.01 0.07 -0.04 3.26 3.33 3kcvJ1 HIS 155 HB3 0.02 0.21 0.06 -0.04 3.20 3.45 3kcvJ1 HIS 155 HD2 0.07 0.03 -0.05 -0.04 6.97 6.98 3kcvJ1 HIS 155 HE1 0.06 -0.04 0.00 -0.04 7.75 7.72 3kcvJ1 LYS 156 H -0.05 0.54 -0.51 -0.55 8.42 7.84 3kcvJ1 LYS 156 HA -0.37 0.08 0.33 -0.75 4.32 3.62 3kcvJ1 LYS 156 HB2 -0.01 0.09 0.08 -0.04 1.87 1.99 3kcvJ1 LYS 156 HB3 0.03 -0.12 0.03 -0.04 1.79 1.69 3kcvJ1 LYS 156 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 3kcvJ1 LYS 156 HG3 -0.01 0.26 0.11 -0.04 1.46 1.77 3kcvJ1 LYS 156 HD2 0.04 -0.10 -0.03 -0.04 1.69 1.56 3kcvJ1 LYS 156 HD3 0.11 -0.08 -0.04 -0.04 1.68 1.63 3kcvJ1 LYS 156 HE2 -0.02 0.04 -0.09 -0.04 2.99 2.87 3kcvJ1 LYS 156 HE3 0.21 -0.12 -0.06 -0.04 2.99 2.98 3kcvJ1 VAL 157 H -0.18 0.36 -0.14 -0.55 8.24 7.73 3kcvJ1 VAL 157 HA -0.07 0.21 0.69 -0.75 4.13 4.21 3kcvJ1 VAL 157 HB -0.10 -0.04 0.03 -0.04 2.12 1.98 3kcvJ1 VAL 157 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 3kcvJ1 VAL 157 HG23 -0.28 0.04 -0.08 -0.04 0.95 0.59 3kcvJ1 HIS 158 H -0.27 0.31 -0.29 -0.55 8.41 7.62 3kcvJ1 HIS 158 HA -0.12 0.12 0.76 -0.75 4.63 4.64 3kcvJ1 HIS 158 HB2 -0.07 0.10 0.09 -0.04 3.26 3.35 3kcvJ1 HIS 158 HB3 -0.06 -0.07 0.18 -0.04 3.20 3.21 3kcvJ1 HIS 158 HD2 -0.46 0.01 -0.04 -0.04 6.97 6.44 3kcvJ1 HIS 158 HE1 0.11 -0.05 -0.03 -0.04 7.75 7.74 3kcvJ1 HIS 159 H -0.02 0.22 -0.80 -0.55 8.41 7.26 3kcvJ1 HIS 159 HA 0.02 0.06 0.80 -0.75 4.63 4.76 3kcvJ1 HIS 159 HB2 -0.03 0.24 0.08 -0.04 3.26 3.51 3kcvJ1 HIS 159 HB3 -0.02 -0.08 0.02 -0.04 3.20 3.08 3kcvJ1 HIS 159 HD2 -0.06 0.02 0.06 -0.04 6.97 6.94 3kcvJ1 HIS 159 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.64 3kcvJ1 THR 160 H 0.13 0.04 0.16 -0.55 8.28 8.06 3kcvJ1 THR 160 HA 0.11 0.29 0.87 -0.75 4.39 4.90 3kcvJ1 THR 160 HB 0.09 -0.18 0.14 -0.04 4.32 4.34 3kcvJ1 THR 160 HG23 0.07 0.05 0.05 -0.04 1.22 1.35 3kcvJ1 PHE 161 H 0.21 0.19 0.18 -0.55 8.34 8.36 3kcvJ1 PHE 161 HA 0.00 0.18 0.32 -0.75 4.62 4.37 3kcvJ1 PHE 161 HB2 0.00 0.06 0.18 -0.04 3.15 3.35 3kcvJ1 PHE 161 HB3 -0.00 -0.03 0.10 -0.04 3.06 3.09 3kcvJ1 PHE 161 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.25 3kcvJ1 PHE 161 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.35 3kcvJ1 PHE 161 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 3kcvJ1 ILE 162 H 0.12 0.08 -0.09 -0.55 8.25 7.81 3kcvJ1 ILE 162 HA 0.01 0.12 0.52 -0.75 4.18 4.08 3kcvJ1 ILE 162 HB 0.05 -0.03 0.11 -0.04 1.89 1.98 3kcvJ1 ILE 162 HG12 0.07 0.02 0.04 -0.04 1.49 1.58 3kcvJ1 ILE 162 HG13 0.11 -0.02 0.03 -0.04 1.21 1.28 3kcvJ1 ILE 162 HG23 0.01 0.02 -0.20 -0.04 0.93 0.72 3kcvJ1 ILE 162 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 3kcvJ1 GLU 163 H 0.00 0.05 -0.12 -0.55 8.60 7.98 3kcvJ1 GLU 163 HA -0.06 0.08 0.48 -0.75 4.29 4.04 3kcvJ1 GLU 163 HB2 -0.03 -0.03 0.19 -0.04 2.09 2.18 3kcvJ1 GLU 163 HB3 -0.16 0.12 0.07 -0.04 1.99 1.99 3kcvJ1 GLU 163 HG2 0.01 0.04 0.08 -0.04 2.34 2.42 3kcvJ1 GLU 163 HG3 0.03 -0.10 0.10 -0.04 2.34 2.33 3kcvJ1 ALA 164 H -0.12 0.53 -0.32 -0.55 8.40 7.94 3kcvJ1 ALA 164 HA -0.24 0.06 0.34 -0.75 4.34 3.75 3kcvJ1 ALA 164 HB3 -0.15 0.04 0.02 -0.04 1.41 1.28 3kcvJ1 VAL 165 H -0.20 0.39 -0.13 -0.55 8.24 7.75 3kcvJ1 VAL 165 HA -0.16 0.11 0.57 -0.75 4.13 3.89 3kcvJ1 VAL 165 HB -0.10 0.03 0.26 -0.04 2.12 2.27 3kcvJ1 VAL 165 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.78 3kcvJ1 VAL 165 HG23 -0.31 0.07 0.13 -0.04 0.95 0.80 3kcvJ1 CYS 166 H -0.09 0.67 -0.01 -0.55 8.50 8.53 3kcvJ1 CYS 166 HA -0.08 0.01 0.46 -0.75 4.58 4.22 3kcvJ1 CYS 166 HB2 -0.06 0.11 0.17 -0.04 2.97 3.15 3kcvJ1 CYS 166 HB3 -0.06 -0.01 0.07 -0.04 2.97 2.93 3kcvJ1 LEU 167 H -0.10 0.62 -0.11 -0.55 8.37 8.23 3kcvJ1 LEU 167 HA -0.04 0.09 0.69 -0.75 4.35 4.33 3kcvJ1 LEU 167 HB2 -0.12 0.11 0.19 -0.04 1.64 1.78 3kcvJ1 LEU 167 HB3 0.08 -0.21 0.20 -0.04 1.64 1.67 3kcvJ1 LEU 167 HG -0.09 0.09 0.10 -0.04 1.64 1.69 3kcvJ1 LEU 167 HD13 -0.15 0.06 0.04 -0.04 0.93 0.84 3kcvJ1 LEU 167 HD23 0.27 -0.01 0.01 -0.04 0.89 1.11 3kcvJ1 GLY 168 H -0.08 0.40 -0.29 -0.55 8.43 7.91 3kcvJ1 GLY 168 HA2 -0.01 0.43 0.74 -0.51 4.01 4.67 3kcvJ1 GLY 168 HA3 -0.06 0.07 0.49 -0.51 4.01 4.00 3kcvJ1 ILE 169 H -0.08 0.69 0.12 -0.55 8.25 8.43 3kcvJ1 ILE 169 HA -0.07 0.20 0.49 -0.75 4.18 4.04 3kcvJ1 ILE 169 HB -0.10 0.10 0.23 -0.04 1.89 2.08 3kcvJ1 ILE 169 HG12 -0.04 0.01 0.09 -0.04 1.49 1.51 3kcvJ1 ILE 169 HG13 -0.06 -0.00 0.23 -0.04 1.21 1.34 3kcvJ1 ILE 169 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.66 3kcvJ1 ILE 169 HD13 -0.04 -0.04 -0.05 -0.04 0.88 0.71 3kcvJ1 LEU 170 H -0.19 0.40 -0.34 -0.55 8.37 7.69 3kcvJ1 LEU 170 HA -0.33 0.02 0.29 -0.75 4.35 3.58 3kcvJ1 LEU 170 HB2 -0.57 0.04 0.23 -0.04 1.64 1.30 3kcvJ1 LEU 170 HB3 -2.16 -0.03 0.01 -0.04 1.64 -0.58 3kcvJ1 LEU 170 HG -0.31 0.02 0.08 -0.04 1.64 1.38 3kcvJ1 LEU 170 HD13 -0.29 -0.00 -0.06 -0.04 0.93 0.54 3kcvJ1 LEU 170 HD23 -0.47 -0.02 0.01 -0.04 0.89 0.37 3kcvJ1 ALA 171 H -0.05 0.42 -0.24 -0.55 8.40 7.99 3kcvJ1 ALA 171 HA 0.00 0.05 0.43 -0.75 4.34 4.07 3kcvJ1 ALA 171 HB3 -0.07 -0.00 -0.19 -0.04 1.41 1.11 3kcvJ1 ASN 172 H -0.09 0.57 -0.06 -0.55 8.53 8.41 3kcvJ1 ASN 172 HA -0.07 -0.07 0.25 -0.75 4.76 4.11 3kcvJ1 ASN 172 HB2 -0.07 0.16 0.22 -0.04 2.88 3.15 3kcvJ1 ASN 172 HB3 -0.07 0.05 0.03 -0.04 2.79 2.75 3kcvJ1 ASN 172 HD21 -0.21 -0.12 -0.07 -0.04 7.03 6.59 3kcvJ1 ASN 172 HD22 -0.12 0.59 0.13 -0.04 7.74 8.30 3kcvJ1 LEU 173 H -0.09 0.55 -0.28 -0.55 8.37 8.00 3kcvJ1 LEU 173 HA -0.05 0.04 0.59 -0.75 4.35 4.18 3kcvJ1 LEU 173 HB2 -0.11 0.16 0.13 -0.04 1.64 1.79 3kcvJ1 LEU 173 HB3 -0.05 -0.02 -0.07 -0.04 1.64 1.46 3kcvJ1 LEU 173 HG -0.09 0.02 -0.05 -0.04 1.64 1.48 3kcvJ1 LEU 173 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 3kcvJ1 LEU 173 HD23 -0.05 -0.02 0.09 -0.04 0.89 0.87 3kcvJ1 MET 174 H -0.04 0.51 -0.10 -0.55 8.47 8.29 3kcvJ1 MET 174 HA 0.05 0.01 0.42 -0.75 4.52 4.24 3kcvJ1 MET 174 HB2 0.13 0.05 0.20 -0.04 2.15 2.49 3kcvJ1 MET 174 HB3 0.16 0.16 0.11 -0.04 2.03 2.41 3kcvJ1 MET 174 HG2 0.11 0.19 0.15 -0.04 2.63 3.03 3kcvJ1 MET 174 HG3 0.36 -0.03 0.06 -0.04 2.56 2.90 3kcvJ1 MET 174 HE3 0.11 0.03 0.11 -0.04 2.10 2.31 3kcvJ1 VAL 175 H -0.14 0.51 -0.05 -0.55 8.24 8.01 3kcvJ1 VAL 175 HA -0.03 0.03 0.45 -0.75 4.13 3.84 3kcvJ1 VAL 175 HB -0.08 0.06 0.05 -0.04 2.12 2.11 3kcvJ1 VAL 175 HG13 -0.07 -0.02 -0.04 -0.04 0.97 0.80 3kcvJ1 VAL 175 HG23 -0.37 0.07 -0.04 -0.04 0.95 0.56 3kcvJ1 CYS 176 H -0.03 0.56 -0.23 -0.55 8.50 8.25 3kcvJ1 CYS 176 HA 0.03 -0.00 0.56 -0.75 4.58 4.41 3kcvJ1 CYS 176 HB2 -0.03 0.16 0.23 -0.04 2.97 3.28 3kcvJ1 CYS 176 HB3 -0.03 -0.08 0.08 -0.04 2.97 2.90 3kcvJ1 LEU 177 H 0.02 0.59 -0.01 -0.55 8.37 8.43 3kcvJ1 LEU 177 HA 0.16 0.01 0.61 -0.75 4.35 4.37 3kcvJ1 LEU 177 HB2 0.06 0.08 0.15 -0.04 1.64 1.89 3kcvJ1 LEU 177 HB3 0.10 -0.05 0.05 -0.04 1.64 1.71 3kcvJ1 LEU 177 HG 0.01 0.41 0.17 -0.04 1.64 2.20 3kcvJ1 LEU 177 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 3kcvJ1 LEU 177 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 3kcvJ1 ALA 178 H 0.05 0.58 -0.19 -0.55 8.40 8.30 3kcvJ1 ALA 178 HA 0.04 0.05 0.42 -0.75 4.34 4.10 3kcvJ1 ALA 178 HB3 0.02 0.00 0.13 -0.04 1.41 1.53 3kcvJ1 VAL 179 H 0.01 0.59 -0.03 -0.55 8.24 8.25 3kcvJ1 VAL 179 HA -0.14 0.03 0.40 -0.75 4.13 3.67 3kcvJ1 VAL 179 HB 0.00 0.10 0.26 -0.04 2.12 2.44 3kcvJ1 VAL 179 HG13 -0.14 0.04 -0.09 -0.04 0.97 0.74 3kcvJ1 VAL 179 HG23 -0.04 -0.02 0.06 -0.04 0.95 0.91 3kcvJ1 TRP 180 H 0.21 0.72 -0.02 -0.55 7.97 8.33 3kcvJ1 TRP 180 HA -0.02 -0.04 0.48 -0.75 4.62 4.29 3kcvJ1 TRP 180 HB2 0.02 0.18 0.22 -0.04 3.23 3.61 3kcvJ1 TRP 180 HB3 0.00 0.05 0.25 -0.04 3.23 3.49 3kcvJ1 TRP 180 HD1 0.04 -0.00 -0.00 -0.04 7.22 7.21 3kcvJ1 TRP 180 HE1 0.06 -0.02 -0.03 -0.04 10.20 10.17 3kcvJ1 TRP 180 HE3 0.28 -0.03 0.01 -0.04 7.59 7.81 3kcvJ1 TRP 180 HZ2 0.07 0.00 -0.02 -0.04 7.44 7.45 3kcvJ1 TRP 180 HZ3 0.14 -0.03 -0.06 -0.04 7.13 7.14 3kcvJ1 TRP 180 HH2 0.07 0.03 -0.03 -0.04 7.19 7.21 3kcvJ1 MET 181 H 0.17 0.67 -0.05 -0.55 8.47 8.71 3kcvJ1 MET 181 HA -0.15 -0.06 0.27 -0.75 4.52 3.83 3kcvJ1 MET 181 HB2 0.04 0.20 0.10 -0.04 2.15 2.45 3kcvJ1 MET 181 HB3 0.00 -0.08 0.01 -0.04 2.03 1.92 3kcvJ1 MET 181 HG2 0.05 -0.08 0.04 -0.04 2.63 2.61 3kcvJ1 MET 181 HG3 0.17 0.03 0.09 -0.04 2.56 2.81 3kcvJ1 MET 181 HE3 0.07 0.10 -0.09 -0.04 2.10 2.14 3kcvJ1 SER 182 H -0.14 0.30 -0.74 -0.55 8.46 7.33 3kcvJ1 SER 182 HA -0.07 -0.01 0.49 -0.75 4.49 4.15 3kcvJ1 SER 182 HB2 -0.09 0.02 0.14 -0.04 3.95 3.98 3kcvJ1 SER 182 HB3 -0.26 0.22 0.27 -0.04 3.93 4.12 3kcvJ1 TYR 183 H -0.34 0.67 0.05 -0.55 8.29 8.11 3kcvJ1 TYR 183 HA -0.07 0.01 0.43 -0.75 4.56 4.18 3kcvJ1 TYR 183 HB2 -0.37 0.10 0.11 -0.04 3.06 2.86 3kcvJ1 TYR 183 HB3 -0.18 -0.08 0.08 -0.04 2.98 2.76 3kcvJ1 TYR 183 HD2 -0.11 0.01 0.05 -0.04 7.15 7.06 3kcvJ1 TYR 183 HE2 0.20 -0.06 -0.04 -0.04 6.85 6.91 3kcvJ1 SER 184 H -0.11 0.32 -0.53 -0.55 8.46 7.59 3kcvJ1 SER 184 HA -0.08 0.06 0.42 -0.75 4.49 4.14 3kcvJ1 SER 184 HB2 -0.09 0.12 0.02 -0.04 3.95 3.97 3kcvJ1 SER 184 HB3 -0.08 -0.09 0.11 -0.04 3.93 3.83 3kcvJ1 GLY 185 H -0.02 0.42 -0.60 -0.55 8.43 7.69 3kcvJ1 GLY 185 HA2 -0.01 -0.07 0.32 -0.51 4.01 3.73 3kcvJ1 GLY 185 HA3 -0.01 0.03 0.10 -0.51 4.01 3.63 3kcvJ1 ARG 186 H -0.01 0.04 0.16 -0.55 8.46 8.09 3kcvJ1 ARG 186 HA -0.01 0.16 0.56 -0.75 4.34 4.30 3kcvJ1 ARG 186 HB2 -0.01 -0.41 0.29 -0.04 1.90 1.73 3kcvJ1 ARG 186 HB3 -0.01 0.03 0.11 -0.04 1.80 1.89 3kcvJ1 ARG 186 HG2 -0.01 0.07 0.18 -0.04 1.67 1.87 3kcvJ1 ARG 186 HG3 -0.01 -0.04 0.11 -0.04 1.67 1.69 3kcvJ1 ARG 186 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 3kcvJ1 ARG 186 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 3kcvJ1 SER 187 H -0.01 0.02 0.13 -0.55 8.46 8.05 3kcvJ1 SER 187 HA -0.01 0.16 0.40 -0.75 4.49 4.29 3kcvJ1 SER 187 HB2 -0.02 -0.15 0.16 -0.04 3.95 3.90 3kcvJ1 SER 187 HB3 -0.02 0.12 0.15 -0.04 3.93 4.14 3kcvJ1 LEU 188 H -0.00 0.16 0.18 -0.55 8.37 8.16 3kcvJ1 LEU 188 HA 0.01 0.21 0.58 -0.75 4.35 4.40 3kcvJ1 LEU 188 HB2 0.00 0.09 0.14 -0.04 1.64 1.83 3kcvJ1 LEU 188 HB3 -0.00 -0.08 0.14 -0.04 1.64 1.66 3kcvJ1 LEU 188 HG 0.02 -0.04 -0.22 -0.04 1.64 1.36 3kcvJ1 LEU 188 HD13 0.01 0.02 0.05 -0.04 0.93 0.96 3kcvJ1 LEU 188 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 3kcvJ1 MET 189 H -0.01 0.08 -0.02 -0.55 8.47 7.97 3kcvJ1 MET 189 HA 0.01 0.08 0.47 -0.75 4.52 4.33 3kcvJ1 MET 189 HB2 -0.06 -0.01 0.12 -0.04 2.15 2.17 3kcvJ1 MET 189 HB3 -0.05 -0.01 -0.02 -0.04 2.03 1.91 3kcvJ1 MET 189 HG2 -0.17 0.03 -0.01 -0.04 2.63 2.44 3kcvJ1 MET 189 HG3 -0.23 0.01 -0.02 -0.04 2.56 2.28 3kcvJ1 MET 189 HE3 -0.60 0.01 0.01 -0.04 2.10 1.48 3kcvJ1 ASP 190 H -0.00 -0.01 -0.56 -0.55 8.40 7.29 3kcvJ1 ASP 190 HA 0.03 0.05 0.28 -0.75 4.63 4.23 3kcvJ1 ASP 190 HB2 0.00 0.26 -0.06 -0.04 2.71 2.87 3kcvJ1 ASP 190 HB3 0.00 0.09 -0.07 -0.04 2.70 2.68 3kcvJ1 LYS 191 H 0.01 0.42 -0.10 -0.55 8.42 8.20 3kcvJ1 LYS 191 HA -0.01 0.14 0.37 -0.75 4.32 4.07 3kcvJ1 LYS 191 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 3kcvJ1 LYS 191 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 3kcvJ1 LYS 191 HG2 0.01 0.16 0.04 -0.04 1.46 1.63 3kcvJ1 LYS 191 HG3 0.01 0.16 -0.02 -0.04 1.46 1.57 3kcvJ1 LYS 191 HD2 0.02 -0.11 -0.00 -0.04 1.69 1.56 3kcvJ1 LYS 191 HD3 0.03 0.00 -0.01 -0.04 1.68 1.65 3kcvJ1 LYS 191 HE2 0.02 0.08 -0.01 -0.04 2.99 3.03 3kcvJ1 LYS 191 HE3 0.01 0.11 -0.26 -0.04 2.99 2.81 3kcvJ1 ALA 192 H 0.05 0.32 -0.60 -0.55 8.40 7.63 3kcvJ1 ALA 192 HA 0.01 0.13 0.70 -0.75 4.34 4.43 3kcvJ1 ALA 192 HB3 0.07 -0.02 0.05 -0.04 1.41 1.46 3kcvJ1 PHE 193 H 0.28 0.44 0.17 -0.55 8.34 8.67 3kcvJ1 PHE 193 HA -0.01 -0.02 0.40 -0.75 4.62 4.23 3kcvJ1 PHE 193 HB2 -0.01 0.24 0.20 -0.04 3.15 3.54 3kcvJ1 PHE 193 HB3 -0.00 -0.01 -0.01 -0.04 3.06 3.00 3kcvJ1 PHE 193 HD2 -0.00 -0.00 0.05 -0.04 7.28 7.28 3kcvJ1 PHE 193 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 3kcvJ1 PHE 193 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 3kcvJ1 ILE 194 H 0.08 0.33 -0.73 -0.55 8.25 7.38 3kcvJ1 ILE 194 HA 0.07 0.05 0.52 -0.75 4.18 4.07 3kcvJ1 ILE 194 HB 0.04 0.05 0.01 -0.04 1.89 1.94 3kcvJ1 ILE 194 HG12 0.01 0.07 -0.08 -0.04 1.49 1.45 3kcvJ1 ILE 194 HG13 0.03 -0.04 0.05 -0.04 1.21 1.21 3kcvJ1 ILE 194 HG23 0.00 0.05 -0.32 -0.04 0.93 0.62 3kcvJ1 ILE 194 HD13 0.04 -0.03 0.01 -0.04 0.88 0.87 3kcvJ1 MET 195 H -0.00 0.50 -0.13 -0.55 8.47 8.29 3kcvJ1 MET 195 HA 0.01 0.14 0.68 -0.75 4.52 4.59 3kcvJ1 MET 195 HB2 -0.03 0.16 0.08 -0.04 2.15 2.32 3kcvJ1 MET 195 HB3 -0.02 -0.13 -0.01 -0.04 2.03 1.83 3kcvJ1 MET 195 HG2 -0.02 -0.12 -0.27 -0.04 2.63 2.18 3kcvJ1 MET 195 HG3 -0.02 0.12 -0.10 -0.04 2.56 2.51 3kcvJ1 MET 195 HE3 -0.04 0.01 0.07 -0.04 2.10 2.10 3kcvJ1 VAL 196 H -0.07 0.22 -0.26 -0.55 8.24 7.58 3kcvJ1 VAL 196 HA -0.07 -0.00 0.32 -0.75 4.13 3.62 3kcvJ1 VAL 196 HB -0.19 0.10 0.11 -0.04 2.12 2.10 3kcvJ1 VAL 196 HG13 -0.16 0.00 -0.07 -0.04 0.97 0.71 3kcvJ1 VAL 196 HG23 -0.32 0.01 0.01 -0.04 0.95 0.60 3kcvJ1 LEU 197 H -0.02 0.22 -0.13 -0.55 8.37 7.89 3kcvJ1 LEU 197 HA -0.01 0.01 0.41 -0.75 4.35 4.01 3kcvJ1 LEU 197 HB2 0.02 0.09 0.08 -0.04 1.64 1.78 3kcvJ1 LEU 197 HB3 0.03 0.03 -0.09 -0.04 1.64 1.57 3kcvJ1 LEU 197 HG 0.01 -0.02 0.00 -0.04 1.64 1.59 3kcvJ1 LEU 197 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 3kcvJ1 LEU 197 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 3kcvJ1 PRO 198 HA 0.08 0.02 0.36 -0.51 4.44 4.40 3kcvJ1 PRO 198 HB2 0.07 0.08 -0.01 -0.04 2.28 2.38 3kcvJ1 PRO 198 HB3 0.08 0.00 0.08 -0.04 2.02 2.13 3kcvJ1 PRO 198 HG2 0.04 0.13 0.12 -0.04 2.03 2.28 3kcvJ1 PRO 198 HG3 0.06 0.01 0.04 -0.04 2.03 2.09 3kcvJ1 PRO 198 HD2 0.02 0.01 -0.67 -0.04 3.68 3.01 3kcvJ1 PRO 198 HD3 0.03 0.07 0.01 -0.04 3.65 3.72 3kcvJ1 VAL 199 H 0.06 0.49 -0.42 -0.55 8.24 7.82 3kcvJ1 VAL 199 HA 0.35 0.03 0.46 -0.75 4.13 4.22 3kcvJ1 VAL 199 HB 0.06 0.13 0.13 -0.04 2.12 2.39 3kcvJ1 VAL 199 HG13 0.21 -0.03 -0.25 -0.04 0.97 0.86 3kcvJ1 VAL 199 HG23 0.09 0.01 -0.04 -0.04 0.95 0.97 3kcvJ1 ALA 200 H 0.01 0.78 0.10 -0.55 8.40 8.74 3kcvJ1 ALA 200 HA -0.11 -0.04 0.37 -0.75 4.34 3.81 3kcvJ1 ALA 200 HB3 -0.05 0.03 -0.05 -0.04 1.41 1.31 3kcvJ1 MET 201 H 0.02 0.61 -0.35 -0.55 8.47 8.19 3kcvJ1 MET 201 HA -0.05 -0.00 0.50 -0.75 4.52 4.22 3kcvJ1 MET 201 HB2 0.04 0.01 0.07 -0.04 2.15 2.23 3kcvJ1 MET 201 HB3 0.11 0.17 0.07 -0.04 2.03 2.33 3kcvJ1 MET 201 HG2 0.05 -0.06 0.03 -0.04 2.63 2.61 3kcvJ1 MET 201 HG3 0.10 -0.02 -0.02 -0.04 2.56 2.57 3kcvJ1 MET 201 HE3 0.30 -0.01 -0.05 -0.04 2.10 2.30 3kcvJ1 PHE 202 H 0.19 0.42 -0.14 -0.55 8.34 8.25 3kcvJ1 PHE 202 HA -0.19 0.05 0.47 -0.75 4.62 4.20 3kcvJ1 PHE 202 HB2 0.46 -0.01 0.13 -0.04 3.15 3.69 3kcvJ1 PHE 202 HB3 0.14 0.12 0.22 -0.04 3.06 3.50 3kcvJ1 PHE 202 HD2 0.11 -0.03 0.02 -0.04 7.28 7.35 3kcvJ1 PHE 202 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.30 3kcvJ1 PHE 202 HZ 0.04 -0.09 -0.06 -0.04 7.32 7.16 3kcvJ1 VAL 203 H -0.47 0.36 -0.26 -0.55 8.24 7.31 3kcvJ1 VAL 203 HA -0.90 0.17 0.96 -0.75 4.13 3.61 3kcvJ1 VAL 203 HB -0.60 0.03 0.13 -0.04 2.12 1.64 3kcvJ1 VAL 203 HG13 -0.73 0.03 -0.23 -0.04 0.97 -0.00 3kcvJ1 VAL 203 HG23 -1.81 -0.02 -0.05 -0.04 0.95 -0.97 3kcvJ1 ALA 204 H -0.27 0.75 0.18 -0.55 8.40 8.51 3kcvJ1 ALA 204 HA -0.18 0.06 0.49 -0.75 4.34 3.96 3kcvJ1 ALA 204 HB3 -0.16 0.01 -0.11 -0.04 1.41 1.10 3kcvJ1 SER 205 H -0.34 0.31 -0.32 -0.55 8.46 7.57 3kcvJ1 SER 205 HA -0.16 0.04 0.53 -0.75 4.49 4.14 3kcvJ1 SER 205 HB2 -1.01 0.13 0.12 -0.04 3.95 3.14 3kcvJ1 SER 205 HB3 -1.16 -0.08 -0.05 -0.04 3.93 2.59 3kcvJ1 GLY 206 H -0.38 0.03 -0.66 -0.55 8.43 6.87 3kcvJ1 GLY 206 HA2 -0.15 0.07 0.32 -0.51 4.01 3.74 3kcvJ1 GLY 206 HA3 0.01 0.02 0.28 -0.51 4.01 3.80 3kcvJ1 PHE 207 H -0.23 0.36 0.05 -0.55 8.34 7.97 3kcvJ1 PHE 207 HA 0.09 0.04 0.70 -0.75 4.62 4.70 3kcvJ1 PHE 207 HB2 0.46 -0.03 0.01 -0.04 3.15 3.55 3kcvJ1 PHE 207 HB3 0.12 0.10 0.11 -0.04 3.06 3.36 3kcvJ1 PHE 207 HD2 0.16 0.02 -0.09 -0.04 7.28 7.33 3kcvJ1 PHE 207 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.32 3kcvJ1 PHE 207 HZ 0.06 -0.03 -0.05 -0.04 7.32 7.26 3kcvJ1 GLU 208 H 0.21 0.27 -0.05 -0.55 8.60 8.48 3kcvJ1 GLU 208 HA 0.24 0.16 0.59 -0.75 4.29 4.53 3kcvJ1 GLU 208 HB2 0.04 -0.05 -0.04 -0.04 2.09 2.00 3kcvJ1 GLU 208 HB3 0.09 -0.07 -0.10 -0.04 1.99 1.87 3kcvJ1 GLU 208 HG2 0.08 0.07 -0.09 -0.04 2.34 2.36 3kcvJ1 GLU 208 HG3 0.04 0.00 -0.01 -0.04 2.34 2.32 3kcvJ1 HIS 209 H 0.37 0.26 0.13 -0.55 8.41 8.63 3kcvJ1 HIS 209 HA 0.06 0.22 1.06 -0.75 4.63 5.22 3kcvJ1 HIS 209 HB2 -0.02 0.12 -0.06 -0.04 3.26 3.26 3kcvJ1 HIS 209 HB3 0.28 -0.02 0.12 -0.04 3.20 3.54 3kcvJ1 HIS 209 HD2 -0.17 0.07 -0.09 -0.04 6.97 6.74 3kcvJ1 HIS 209 HE1 0.06 0.02 -0.04 -0.04 7.75 7.74 3kcvJ1 SER 210 H -0.29 0.26 0.05 -0.55 8.46 7.93 3kcvJ1 SER 210 HA 0.03 0.08 0.09 -0.75 4.49 3.93 3kcvJ1 SER 210 HB2 -0.04 0.05 -0.02 -0.04 3.95 3.89 3kcvJ1 SER 210 HB3 -0.05 0.05 -0.09 -0.04 3.93 3.80 3kcvJ1 ILE 211 H -0.22 0.10 -0.14 -0.55 8.25 7.43 3kcvJ1 ILE 211 HA -0.02 0.14 0.50 -0.75 4.18 4.05 3kcvJ1 ILE 211 HB 0.40 0.01 0.02 -0.04 1.89 2.28 3kcvJ1 ILE 211 HG12 -0.07 -0.06 0.02 -0.04 1.49 1.33 3kcvJ1 ILE 211 HG13 0.09 -0.04 0.02 -0.04 1.21 1.24 3kcvJ1 ILE 211 HG23 0.03 0.02 -0.09 -0.04 0.93 0.86 3kcvJ1 ILE 211 HD13 -0.42 0.01 -0.02 -0.04 0.88 0.41 3kcvJ1 ALA 212 H 0.65 0.11 -0.15 -0.55 8.40 8.47 3kcvJ1 ALA 212 HA 0.39 0.10 0.44 -0.75 4.34 4.52 3kcvJ1 ALA 212 HB3 0.43 0.04 0.09 -0.04 1.41 1.93 3kcvJ1 ASN 213 H 0.34 0.56 -0.14 -0.55 8.53 8.75 3kcvJ1 ASN 213 HA 0.23 -0.01 0.36 -0.75 4.76 4.58 3kcvJ1 ASN 213 HB2 0.21 0.09 -0.04 -0.04 2.88 3.10 3kcvJ1 ASN 213 HB3 0.28 -0.03 -0.03 -0.04 2.79 2.97 3kcvJ1 ASN 213 HD21 0.30 0.04 -0.02 -0.04 7.03 7.31 3kcvJ1 ASN 213 HD22 0.42 -0.13 -0.11 -0.04 7.74 7.88 3kcvJ1 MET 214 H 0.21 0.26 -0.59 -0.55 8.47 7.80 3kcvJ1 MET 214 HA 0.24 -0.00 0.40 -0.75 4.52 4.40 3kcvJ1 MET 214 HB2 0.09 0.32 0.15 -0.04 2.15 2.68 3kcvJ1 MET 214 HB3 0.07 -0.06 0.06 -0.04 2.03 2.06 3kcvJ1 MET 214 HG2 0.16 -0.06 0.03 -0.04 2.63 2.72 3kcvJ1 MET 214 HG3 0.01 0.27 0.08 -0.04 2.56 2.87 3kcvJ1 MET 214 HE3 -0.81 -0.01 -0.06 -0.04 2.10 1.18 3kcvJ1 PHE 215 H 0.32 0.46 -0.29 -0.55 8.34 8.28 3kcvJ1 PHE 215 HA 0.02 0.13 0.83 -0.75 4.62 4.85 3kcvJ1 PHE 215 HB2 0.14 -0.00 0.08 -0.04 3.15 3.33 3kcvJ1 PHE 215 HB3 0.22 0.11 0.18 -0.04 3.06 3.52 3kcvJ1 PHE 215 HD2 0.18 0.06 -0.09 -0.04 7.28 7.39 3kcvJ1 PHE 215 HE2 0.17 0.04 -0.32 -0.04 7.38 7.22 3kcvJ1 PHE 215 HZ 0.27 -0.01 -0.12 -0.04 7.32 7.42 3kcvJ1 MET 216 H 0.24 0.47 0.11 -0.55 8.47 8.74 3kcvJ1 MET 216 HA -0.25 0.02 0.23 -0.75 4.52 3.77 3kcvJ1 MET 216 HB2 -0.89 0.01 0.04 -0.04 2.15 1.27 3kcvJ1 MET 216 HB3 -0.21 -0.04 0.08 -0.04 2.03 1.82 3kcvJ1 MET 216 HG2 -0.84 0.04 -0.13 -0.04 2.63 1.66 3kcvJ1 MET 216 HG3 -0.29 0.01 -0.30 -0.04 2.56 1.94 3kcvJ1 MET 216 HE3 -0.32 -0.01 -0.08 -0.04 2.10 1.66 3kcvJ1 ILE 217 H -0.12 0.47 0.01 -0.55 8.25 8.06 3kcvJ1 ILE 217 HA -0.17 0.04 0.41 -0.75 4.18 3.70 3kcvJ1 ILE 217 HB -0.33 0.14 0.07 -0.04 1.89 1.72 3kcvJ1 ILE 217 HG12 0.01 0.06 0.02 -0.04 1.49 1.54 3kcvJ1 ILE 217 HG13 0.02 -0.05 0.06 -0.04 1.21 1.19 3kcvJ1 ILE 217 HG23 -0.06 -0.03 -0.18 -0.04 0.93 0.62 3kcvJ1 ILE 217 HD13 0.32 -0.00 -0.05 -0.04 0.88 1.10 3kcvJ1 PRO 218 HA -0.36 -0.02 0.44 -0.51 4.44 3.99 3kcvJ1 PRO 218 HB2 -0.30 0.14 -0.01 -0.04 2.28 2.07 3kcvJ1 PRO 218 HB3 -0.28 -0.04 0.05 -0.04 2.02 1.71 3kcvJ1 PRO 218 HG2 -0.32 0.43 0.06 -0.04 2.03 2.15 3kcvJ1 PRO 218 HG3 -0.84 -0.09 0.02 -0.04 2.03 1.08 3kcvJ1 PRO 218 HD2 -0.34 0.10 -0.47 -0.04 3.68 2.94 3kcvJ1 PRO 218 HD3 -1.11 0.05 0.02 -0.04 3.65 2.57 3kcvJ1 MET 219 H -0.44 0.67 -0.30 -0.55 8.47 7.85 3kcvJ1 MET 219 HA -0.31 -0.03 0.49 -0.75 4.52 3.91 3kcvJ1 MET 219 HB2 -0.91 0.13 0.07 -0.04 2.15 1.40 3kcvJ1 MET 219 HB3 -0.43 0.15 0.05 -0.04 2.03 1.75 3kcvJ1 MET 219 HG2 -0.14 -0.00 -0.08 -0.04 2.63 2.37 3kcvJ1 MET 219 HG3 -0.08 -0.07 -0.10 -0.04 2.56 2.26 3kcvJ1 MET 219 HE3 0.28 -0.03 -0.16 -0.04 2.10 2.15 3kcvJ1 GLY 220 H -0.25 0.52 -0.13 -0.55 8.43 8.02 3kcvJ1 GLY 220 HA2 -0.16 -0.04 0.35 -0.51 4.01 3.64 3kcvJ1 GLY 220 HA3 -0.16 0.08 0.29 -0.51 4.01 3.71 3kcvJ1 ILE 221 H -0.18 0.54 -0.15 -0.55 8.25 7.91 3kcvJ1 ILE 221 HA -0.04 0.10 0.44 -0.75 4.18 3.92 3kcvJ1 ILE 221 HB -0.18 0.21 0.17 -0.04 1.89 2.05 3kcvJ1 ILE 221 HG12 -0.04 0.26 -0.25 -0.04 1.49 1.42 3kcvJ1 ILE 221 HG13 -0.13 0.09 -0.15 -0.04 1.21 0.99 3kcvJ1 ILE 221 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.60 3kcvJ1 ILE 221 HD13 -0.09 -0.06 -0.25 -0.04 0.88 0.44 3kcvJ1 VAL 222 H -0.23 0.52 -0.13 -0.55 8.24 7.85 3kcvJ1 VAL 222 HA -0.22 0.01 0.34 -0.75 4.13 3.51 3kcvJ1 VAL 222 HB -0.38 0.10 0.19 -0.04 2.12 1.99 3kcvJ1 VAL 222 HG13 -1.31 -0.02 -0.16 -0.04 0.97 -0.57 3kcvJ1 VAL 222 HG23 -0.41 0.03 -0.01 -0.04 0.95 0.52 3kcvJ1 ILE 223 H -0.24 0.59 -0.06 -0.55 8.25 7.99 3kcvJ1 ILE 223 HA -0.31 -0.07 0.47 -0.75 4.18 3.52 3kcvJ1 ILE 223 HB -0.14 0.17 0.18 -0.04 1.89 2.07 3kcvJ1 ILE 223 HG12 0.05 -0.13 0.07 -0.04 1.49 1.44 3kcvJ1 ILE 223 HG13 0.04 0.07 0.09 -0.04 1.21 1.37 3kcvJ1 ILE 223 HG23 -0.37 0.00 -0.20 -0.04 0.93 0.31 3kcvJ1 ILE 223 HD13 0.11 -0.02 0.05 -0.04 0.88 0.98 3kcvJ1 ARG 224 H -0.04 0.69 -0.08 -0.55 8.46 8.47 3kcvJ1 ARG 224 HA 0.55 -0.07 0.31 -0.75 4.34 4.38 3kcvJ1 ARG 224 HB2 0.09 0.06 0.18 -0.04 1.90 2.19 3kcvJ1 ARG 224 HB3 0.08 0.11 0.17 -0.04 1.80 2.12 3kcvJ1 ARG 224 HG2 0.46 -0.13 0.14 -0.04 1.67 2.10 3kcvJ1 ARG 224 HG3 0.26 0.04 0.09 -0.04 1.67 2.02 3kcvJ1 ARG 224 HD2 0.09 0.07 -0.06 -0.04 3.22 3.28 3kcvJ1 ARG 224 HD3 0.13 0.00 -0.35 -0.04 3.22 2.96 3kcvJ1 ASP 225 H 0.03 0.33 -0.63 -0.55 8.40 7.58 3kcvJ1 ASP 225 HA -0.06 0.10 0.70 -0.75 4.63 4.61 3kcvJ1 ASP 225 HB2 0.13 0.11 0.10 -0.04 2.71 3.01 3kcvJ1 ASP 225 HB3 -0.56 -0.11 0.08 -0.04 2.70 2.07 3kcvJ1 PHE 226 H 0.04 0.27 0.01 -0.55 8.34 8.11 3kcvJ1 PHE 226 HA 0.01 0.16 0.97 -0.75 4.62 5.01 3kcvJ1 PHE 226 HB2 -0.93 0.08 0.01 -0.04 3.15 2.27 3kcvJ1 PHE 226 HB3 -0.10 -0.11 0.00 -0.04 3.06 2.81 3kcvJ1 PHE 226 HD2 -0.24 0.14 -0.00 -0.04 7.28 7.13 3kcvJ1 PHE 226 HE2 -0.14 -0.05 -0.03 -0.04 7.38 7.12 3kcvJ1 PHE 226 HZ -0.12 -0.06 -0.02 -0.04 7.32 7.08 3kcvJ1 ALA 227 H 0.03 0.49 0.27 -0.55 8.40 8.64 3kcvJ1 ALA 227 HA 0.15 -0.13 0.42 -0.75 4.34 4.04 3kcvJ1 ALA 227 HB3 -0.44 -0.02 0.05 -0.04 1.41 0.96 3kcvJ1 SER 228 H 0.37 0.01 0.25 -0.55 8.46 8.54 3kcvJ1 SER 228 HA 0.26 0.21 0.56 -0.75 4.49 4.76 3kcvJ1 SER 228 HB2 0.18 -0.06 0.14 -0.04 3.95 4.16 3kcvJ1 SER 228 HB3 0.20 0.12 0.20 -0.04 3.93 4.40 3kcvJ1 PRO 229 HA 0.75 0.12 0.41 -0.51 4.44 5.22 3kcvJ1 PRO 229 HB2 0.18 0.00 0.03 -0.04 2.28 2.45 3kcvJ1 PRO 229 HB3 0.21 0.06 0.11 -0.04 2.02 2.37 3kcvJ1 PRO 229 HG2 0.15 0.04 0.10 -0.04 2.03 2.29 3kcvJ1 PRO 229 HG3 0.23 0.12 0.11 -0.04 2.03 2.44 3kcvJ1 PRO 229 HD2 0.19 0.06 0.25 -0.04 3.68 4.13 3kcvJ1 PRO 229 HD3 0.25 0.28 0.27 -0.04 3.65 4.40 3kcvJ1 GLU 230 H 0.18 0.12 -0.27 -0.55 8.60 8.08 3kcvJ1 GLU 230 HA 0.10 0.13 0.54 -0.75 4.29 4.31 3kcvJ1 GLU 230 HB2 0.05 0.04 -0.06 -0.04 2.09 2.08 3kcvJ1 GLU 230 HB3 0.07 0.06 0.07 -0.04 1.99 2.14 3kcvJ1 GLU 230 HG2 0.13 -0.12 -0.04 -0.04 2.34 2.27 3kcvJ1 GLU 230 HG3 0.07 0.07 -0.01 -0.04 2.34 2.42 3kcvJ1 PHE 231 H 0.21 0.29 -0.27 -0.55 8.34 8.02 3kcvJ1 PHE 231 HA -0.13 0.04 0.48 -0.75 4.62 4.26 3kcvJ1 PHE 231 HB2 -0.20 -0.09 0.04 -0.04 3.15 2.86 3kcvJ1 PHE 231 HB3 -0.14 0.42 0.04 -0.04 3.06 3.34 3kcvJ1 PHE 231 HD2 -1.01 0.01 -0.17 -0.04 7.28 6.07 3kcvJ1 PHE 231 HE2 -0.93 0.13 -0.13 -0.04 7.38 6.40 3kcvJ1 PHE 231 HZ -0.20 0.01 -0.30 -0.04 7.32 6.78 3kcvJ1 TRP 232 H 0.15 0.27 -0.25 -0.55 7.97 7.60 3kcvJ1 TRP 232 HA -0.23 -0.01 0.22 -0.75 4.62 3.84 3kcvJ1 TRP 232 HB2 0.10 0.16 0.15 -0.04 3.23 3.59 3kcvJ1 TRP 232 HB3 0.06 0.21 0.08 -0.04 3.23 3.54 3kcvJ1 TRP 232 HD1 0.21 -0.12 -0.17 -0.04 7.22 7.10 3kcvJ1 TRP 232 HE1 0.21 0.20 -0.11 -0.04 10.20 10.45 3kcvJ1 TRP 232 HE3 0.13 -0.03 -0.46 -0.04 7.59 7.19 3kcvJ1 TRP 232 HZ2 0.21 0.26 0.02 -0.04 7.44 7.88 3kcvJ1 TRP 232 HZ3 0.84 -0.00 -0.28 -0.04 7.13 7.65 3kcvJ1 TRP 232 HH2 0.44 0.02 -0.12 -0.04 7.19 7.49 3kcvJ1 THR 233 H 0.12 0.14 -0.58 -0.55 8.28 7.42 3kcvJ1 THR 233 HA 0.07 0.07 0.61 -0.75 4.39 4.38 3kcvJ1 THR 233 HB 0.06 0.06 0.25 -0.04 4.32 4.65 3kcvJ1 THR 233 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 3kcvJ1 ALA 234 H -0.05 0.57 0.08 -0.55 8.40 8.45 3kcvJ1 ALA 234 HA -0.04 -0.03 0.27 -0.75 4.34 3.80 3kcvJ1 ALA 234 HB3 -0.08 -0.01 0.04 -0.04 1.41 1.32 3kcvJ1 VAL 235 H -0.31 0.41 -0.41 -0.55 8.24 7.39 3kcvJ1 VAL 235 HA -0.09 0.14 0.60 -0.75 4.13 4.03 3kcvJ1 VAL 235 HB -0.09 -0.06 -0.06 -0.04 2.12 1.87 3kcvJ1 VAL 235 HG13 -0.58 0.01 -0.16 -0.04 0.97 0.20 3kcvJ1 VAL 235 HG23 -0.29 -0.00 -0.29 -0.04 0.95 0.33 3kcvJ1 GLY 236 H -0.02 0.29 -0.32 -0.55 8.43 7.84 3kcvJ1 GLY 236 HA2 0.04 0.01 0.42 -0.51 4.01 3.97 3kcvJ1 GLY 236 HA3 0.02 -0.01 0.50 -0.51 4.01 4.01 3kcvJ1 SER 237 H 0.20 0.62 0.24 -0.55 8.46 8.97 3kcvJ1 SER 237 HA 0.05 0.10 0.59 -0.75 4.49 4.48 3kcvJ1 SER 237 HB2 0.23 0.16 -0.46 -0.04 3.95 3.85 3kcvJ1 SER 237 HB3 0.65 -0.04 -0.17 -0.04 3.93 4.32 3kcvJ1 ALA 238 H -0.10 0.28 0.17 -0.55 8.40 8.20 3kcvJ1 ALA 238 HA -0.82 0.23 0.78 -0.75 4.34 3.78 3kcvJ1 ALA 238 HB3 -0.27 0.01 -0.07 -0.04 1.41 1.05 3kcvJ1 PRO 239 HA -0.22 0.12 0.45 -0.51 4.44 4.28 3kcvJ1 PRO 239 HB2 -0.27 -0.06 0.05 -0.04 2.28 1.96 3kcvJ1 PRO 239 HB3 -0.11 0.23 0.11 -0.04 2.02 2.20 3kcvJ1 PRO 239 HG2 -0.43 0.03 0.09 -0.04 2.03 1.67 3kcvJ1 PRO 239 HG3 -0.52 0.20 0.09 -0.04 2.03 1.77 3kcvJ1 PRO 239 HD2 -0.89 0.08 0.24 -0.04 3.68 3.08 3kcvJ1 PRO 239 HD3 -3.21 0.16 0.14 -0.04 3.65 0.71 3kcvJ1 GLU 240 H -0.31 0.10 -0.26 -0.55 8.60 7.59 3kcvJ1 GLU 240 HA -0.11 0.09 0.20 -0.75 4.29 3.72 3kcvJ1 GLU 240 HB2 -0.16 -0.02 -0.02 -0.04 2.09 1.84 3kcvJ1 GLU 240 HB3 -0.11 0.03 0.01 -0.04 1.99 1.87 3kcvJ1 GLU 240 HG2 -0.11 0.02 -0.00 -0.04 2.34 2.21 3kcvJ1 GLU 240 HG3 -0.12 0.04 -0.01 -0.04 2.34 2.21 3kcvJ1 ASN 241 H -0.29 0.25 -0.42 -0.55 8.53 7.53 3kcvJ1 ASN 241 HA -0.21 0.03 0.50 -0.75 4.76 4.33 3kcvJ1 ASN 241 HB2 -0.67 0.19 0.17 -0.04 2.88 2.53 3kcvJ1 ASN 241 HB3 -0.67 0.00 0.01 -0.04 2.79 2.09 3kcvJ1 ASN 241 HD21 -0.12 0.01 0.02 -0.04 7.03 6.90 3kcvJ1 ASN 241 HD22 -0.19 0.02 0.05 -0.04 7.74 7.58 3kcvJ1 PHE 242 H -0.12 0.41 -0.19 -0.55 8.34 7.88 3kcvJ1 PHE 242 HA 0.13 0.09 0.66 -0.75 4.62 4.74 3kcvJ1 PHE 242 HB2 0.16 0.09 0.19 -0.04 3.15 3.55 3kcvJ1 PHE 242 HB3 0.13 -0.05 0.13 -0.04 3.06 3.24 3kcvJ1 PHE 242 HD2 0.29 0.04 -0.07 -0.04 7.28 7.50 3kcvJ1 PHE 242 HE2 0.54 -0.01 -0.14 -0.04 7.38 7.73 3kcvJ1 PHE 242 HZ 0.24 0.04 -0.08 -0.04 7.32 7.47 3kcvJ1 SER 243 H 0.05 0.44 -0.50 -0.55 8.46 7.90 3kcvJ1 SER 243 HA -0.01 0.06 0.16 -0.75 4.49 3.94 3kcvJ1 SER 243 HB2 -0.17 -0.07 -0.01 -0.04 3.95 3.66 3kcvJ1 SER 243 HB3 -0.07 0.22 0.11 -0.04 3.93 4.15 3kcvJ1 HIS 244 H 0.23 0.10 -0.32 -0.55 8.41 7.87 3kcvJ1 HIS 244 HA 0.05 0.09 0.31 -0.75 4.63 4.32 3kcvJ1 HIS 244 HB2 -0.02 0.04 0.01 -0.04 3.26 3.25 3kcvJ1 HIS 244 HB3 -0.08 -0.02 0.07 -0.04 3.20 3.12 3kcvJ1 HIS 244 HD2 0.05 -0.04 0.01 -0.04 6.97 6.95 3kcvJ1 HIS 244 HE1 0.12 0.00 -0.02 -0.04 7.75 7.81 3kcvJ1 LEU 245 H 0.13 0.53 -0.48 -0.55 8.37 8.00 3kcvJ1 LEU 245 HA 0.06 0.03 0.32 -0.75 4.35 4.01 3kcvJ1 LEU 245 HB2 0.11 0.19 0.14 -0.04 1.64 2.04 3kcvJ1 LEU 245 HB3 0.03 -0.08 0.02 -0.04 1.64 1.58 3kcvJ1 LEU 245 HG 0.20 0.01 -0.01 -0.04 1.64 1.80 3kcvJ1 LEU 245 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.79 3kcvJ1 LEU 245 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.60 3kcvJ1 THR 246 H 0.07 0.50 0.24 -0.55 8.28 8.54 3kcvJ1 THR 246 HA 0.03 0.27 0.95 -0.75 4.39 4.88 3kcvJ1 THR 246 HB 0.04 -0.16 0.02 -0.04 4.32 4.18 3kcvJ1 THR 246 HG23 0.01 0.06 -0.16 -0.04 1.22 1.09 3kcvJ1 VAL 247 H 0.05 0.25 0.14 -0.55 8.24 8.13 3kcvJ1 VAL 247 HA 0.16 0.09 0.28 -0.75 4.13 3.90 3kcvJ1 VAL 247 HB 0.06 0.02 0.16 -0.04 2.12 2.32 3kcvJ1 VAL 247 HG13 0.10 -0.00 -0.17 -0.04 0.97 0.86 3kcvJ1 VAL 247 HG23 0.06 0.03 0.04 -0.04 0.95 1.04 3kcvJ1 MET 248 H 0.07 0.13 -0.16 -0.55 8.47 7.96 3kcvJ1 MET 248 HA 0.06 0.06 0.33 -0.75 4.52 4.21 3kcvJ1 MET 248 HB2 0.04 -0.00 0.10 -0.04 2.15 2.25 3kcvJ1 MET 248 HB3 0.04 0.07 -0.01 -0.04 2.03 2.09 3kcvJ1 MET 248 HG2 0.03 0.04 0.02 -0.04 2.63 2.68 3kcvJ1 MET 248 HG3 0.03 0.01 0.03 -0.04 2.56 2.59 3kcvJ1 MET 248 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.08 3kcvJ1 ASN 249 H 0.08 0.10 -0.27 -0.55 8.53 7.90 3kcvJ1 ASN 249 HA 0.07 0.03 0.51 -0.75 4.76 4.61 3kcvJ1 ASN 249 HB2 0.09 0.01 0.26 -0.04 2.88 3.21 3kcvJ1 ASN 249 HB3 0.09 0.08 0.05 -0.04 2.79 2.96 3kcvJ1 ASN 249 HD21 0.11 0.03 0.01 -0.04 7.03 7.13 3kcvJ1 ASN 249 HD22 0.07 -0.16 -0.06 -0.04 7.74 7.56 3kcvJ1 PHE 250 H 0.22 0.53 -0.05 -0.55 8.34 8.49 3kcvJ1 PHE 250 HA -0.00 0.07 0.36 -0.75 4.62 4.29 3kcvJ1 PHE 250 HB2 -0.01 0.01 -0.04 -0.04 3.15 3.07 3kcvJ1 PHE 250 HB3 0.00 0.09 0.10 -0.04 3.06 3.21 3kcvJ1 PHE 250 HD2 0.00 0.02 -0.02 -0.04 7.28 7.24 3kcvJ1 PHE 250 HE2 0.01 0.00 -0.16 -0.04 7.38 7.20 3kcvJ1 PHE 250 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.21 3kcvJ1 ILE 251 H -0.01 0.58 -0.09 -0.55 8.25 8.19 3kcvJ1 ILE 251 HA -0.59 -0.03 0.40 -0.75 4.18 3.21 3kcvJ1 ILE 251 HB -0.02 0.09 0.15 -0.04 1.89 2.06 3kcvJ1 ILE 251 HG12 -0.26 -0.04 0.01 -0.04 1.49 1.15 3kcvJ1 ILE 251 HG13 0.09 0.08 0.04 -0.04 1.21 1.38 3kcvJ1 ILE 251 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.67 3kcvJ1 ILE 251 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 3kcvJ1 THR 252 H -0.02 0.62 -0.00 -0.55 8.28 8.33 3kcvJ1 THR 252 HA 0.02 0.03 0.52 -0.75 4.39 4.21 3kcvJ1 THR 252 HB 0.04 -0.05 0.08 -0.04 4.32 4.36 3kcvJ1 THR 252 HG23 0.02 0.05 0.09 -0.04 1.22 1.33 3kcvJ1 ASP 253 H 0.01 0.61 0.01 -0.55 8.40 8.48 3kcvJ1 ASP 253 HA 0.08 0.03 0.45 -0.75 4.63 4.44 3kcvJ1 ASP 253 HB2 0.02 0.13 0.13 -0.04 2.71 2.96 3kcvJ1 ASP 253 HB3 0.03 0.16 0.24 -0.04 2.70 3.08 3kcvJ1 ASN 254 H -0.07 0.08 -0.41 -0.55 8.53 7.58 3kcvJ1 ASN 254 HA -0.01 0.16 0.85 -0.75 4.76 5.00 3kcvJ1 ASN 254 HB2 0.04 0.16 -0.16 -0.04 2.88 2.88 3kcvJ1 ASN 254 HB3 -0.03 0.22 0.18 -0.04 2.79 3.12 3kcvJ1 ASN 254 HD21 0.12 -0.10 -0.08 -0.04 7.03 6.93 3kcvJ1 ASN 254 HD22 0.10 0.24 -0.03 -0.04 7.74 8.01 3kcvJ1 LEU 255 H -0.31 0.63 0.25 -0.55 8.37 8.40 3kcvJ1 LEU 255 HA -0.12 -0.04 0.17 -0.75 4.35 3.61 3kcvJ1 LEU 255 HB2 -0.75 0.05 0.05 -0.04 1.64 0.94 3kcvJ1 LEU 255 HB3 -0.32 0.07 0.15 -0.04 1.64 1.49 3kcvJ1 LEU 255 HG -0.00 -0.05 -0.05 -0.04 1.64 1.49 3kcvJ1 LEU 255 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 3kcvJ1 LEU 255 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 3kcvJ1 ILE 256 H -0.09 0.57 0.02 -0.55 8.25 8.20 3kcvJ1 ILE 256 HA -0.04 -0.01 0.46 -0.75 4.18 3.84 3kcvJ1 ILE 256 HB 0.12 0.18 0.16 -0.04 1.89 2.31 3kcvJ1 ILE 256 HG12 -0.01 -0.09 0.03 -0.04 1.49 1.39 3kcvJ1 ILE 256 HG13 -0.01 0.22 0.07 -0.04 1.21 1.46 3kcvJ1 ILE 256 HG23 0.19 -0.03 -0.14 -0.04 0.93 0.91 3kcvJ1 ILE 256 HD13 0.04 -0.02 0.01 -0.04 0.88 0.88 3kcvJ1 PRO 257 HA -0.75 0.00 0.43 -0.51 4.44 3.61 3kcvJ1 PRO 257 HB2 -0.29 0.09 -0.06 -0.04 2.28 1.98 3kcvJ1 PRO 257 HB3 -0.80 0.09 0.08 -0.04 2.02 1.35 3kcvJ1 PRO 257 HG2 -0.13 0.17 -0.27 -0.04 2.03 1.76 3kcvJ1 PRO 257 HG3 -0.62 -0.04 0.03 -0.04 2.03 1.36 3kcvJ1 PRO 257 HD2 -0.10 0.02 -0.63 -0.04 3.68 2.92 3kcvJ1 PRO 257 HD3 0.06 0.18 0.05 -0.04 3.65 3.89 3kcvJ1 VAL 258 H -0.14 0.83 -0.10 -0.55 8.24 8.28 3kcvJ1 VAL 258 HA -0.10 0.15 0.46 -0.75 4.13 3.88 3kcvJ1 VAL 258 HB -0.04 0.03 -0.03 -0.04 2.12 2.04 3kcvJ1 VAL 258 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.64 3kcvJ1 VAL 258 HG23 -0.02 0.06 0.00 -0.04 0.95 0.95 3kcvJ1 THR 259 H -0.07 0.68 -0.15 -0.55 8.28 8.19 3kcvJ1 THR 259 HA 0.01 -0.08 0.48 -0.75 4.39 4.04 3kcvJ1 THR 259 HB -0.07 0.14 0.15 -0.04 4.32 4.49 3kcvJ1 THR 259 HG23 -0.25 -0.04 0.00 -0.04 1.22 0.89 3kcvJ1 ILE 260 H -0.07 0.53 -0.22 -0.55 8.25 7.94 3kcvJ1 ILE 260 HA 0.02 -0.01 0.58 -0.75 4.18 4.02 3kcvJ1 ILE 260 HB -0.09 0.18 0.23 -0.04 1.89 2.16 3kcvJ1 ILE 260 HG12 0.05 -0.05 0.03 -0.04 1.49 1.48 3kcvJ1 ILE 260 HG13 0.02 -0.05 0.02 -0.04 1.21 1.16 3kcvJ1 ILE 260 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 3kcvJ1 ILE 260 HD13 0.13 0.04 -0.05 -0.04 0.88 0.96 3kcvJ1 GLY 261 H -0.09 0.62 0.09 -0.55 8.43 8.50 3kcvJ1 GLY 261 HA2 -0.05 -0.00 0.49 -0.51 4.01 3.94 3kcvJ1 GLY 261 HA3 -0.07 0.13 0.51 -0.51 4.01 4.06 3kcvJ1 ASN 262 H -0.03 0.58 -0.34 -0.55 8.53 8.20 3kcvJ1 ASN 262 HA -0.05 0.13 0.32 -0.75 4.76 4.40 3kcvJ1 ASN 262 HB2 0.05 0.14 0.26 -0.04 2.88 3.29 3kcvJ1 ASN 262 HB3 0.03 -0.08 -0.00 -0.04 2.79 2.70 3kcvJ1 ASN 262 HD21 -0.08 0.07 0.30 -0.04 7.03 7.28 3kcvJ1 ASN 262 HD22 -0.06 0.25 0.09 -0.04 7.74 7.97 3kcvJ1 ILE 263 H 0.04 0.63 0.01 -0.55 8.25 8.38 3kcvJ1 ILE 263 HA -0.11 -0.04 0.47 -0.75 4.18 3.74 3kcvJ1 ILE 263 HB 0.10 0.12 0.17 -0.04 1.89 2.24 3kcvJ1 ILE 263 HG12 0.18 -0.10 0.05 -0.04 1.49 1.57 3kcvJ1 ILE 263 HG13 0.20 0.15 0.15 -0.04 1.21 1.67 3kcvJ1 ILE 263 HG23 0.35 -0.02 -0.05 -0.04 0.93 1.17 3kcvJ1 ILE 263 HD13 0.16 -0.02 -0.05 -0.04 0.88 0.93 3kcvJ1 ILE 264 H 0.02 0.65 -0.21 -0.55 8.25 8.16 3kcvJ1 ILE 264 HA 0.05 -0.04 0.61 -0.75 4.18 4.05 3kcvJ1 ILE 264 HB -0.01 0.22 0.19 -0.04 1.89 2.25 3kcvJ1 ILE 264 HG12 0.03 -0.07 0.04 -0.04 1.49 1.45 3kcvJ1 ILE 264 HG13 0.03 0.09 0.09 -0.04 1.21 1.38 3kcvJ1 ILE 264 HG23 -0.00 -0.03 0.02 -0.04 0.93 0.88 3kcvJ1 ILE 264 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 3kcvJ1 GLY 265 H -0.02 0.28 -0.44 -0.55 8.43 7.71 3kcvJ1 GLY 265 HA2 -0.04 -0.01 0.43 -0.51 4.01 3.88 3kcvJ1 GLY 265 HA3 -0.05 0.02 0.32 -0.51 4.01 3.79 3kcvJ1 GLY 266 H -0.01 0.25 -0.09 -0.55 8.43 8.03 3kcvJ1 GLY 266 HA2 0.04 0.10 0.71 -0.51 4.01 4.35 3kcvJ1 GLY 266 HA3 0.13 -0.03 0.31 -0.51 4.01 3.91 3kcvJ1 GLY 267 H 0.19 0.64 0.13 -0.55 8.43 8.84 3kcvJ1 GLY 267 HA2 0.11 0.03 0.40 -0.51 4.01 4.04 3kcvJ1 GLY 267 HA3 0.11 0.03 0.34 -0.51 4.01 3.97 3kcvJ1 LEU 268 H 0.04 0.52 -0.07 -0.55 8.37 8.31 3kcvJ1 LEU 268 HA 0.02 -0.03 0.46 -0.75 4.35 4.05 3kcvJ1 LEU 268 HB2 -0.00 0.18 0.17 -0.04 1.64 1.94 3kcvJ1 LEU 268 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.62 3kcvJ1 LEU 268 HG 0.00 -0.01 0.10 -0.04 1.64 1.70 3kcvJ1 LEU 268 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 3kcvJ1 LEU 268 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 3kcvJ1 LEU 269 H -0.02 0.31 -0.08 -0.55 8.37 8.03 3kcvJ1 LEU 269 HA -0.05 -0.08 0.21 -0.75 4.35 3.67 3kcvJ1 LEU 269 HB2 -0.08 0.17 0.17 -0.04 1.64 1.87 3kcvJ1 LEU 269 HB3 -0.19 0.00 -0.00 -0.04 1.64 1.41 3kcvJ1 LEU 269 HG -0.07 0.05 0.10 -0.04 1.64 1.68 3kcvJ1 LEU 269 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.67 3kcvJ1 LEU 269 HD23 -0.08 -0.03 0.02 -0.04 0.89 0.77 3kcvJ1 VAL 270 H 0.00 0.62 -0.29 -0.55 8.24 8.02 3kcvJ1 VAL 270 HA -0.04 -0.01 0.52 -0.75 4.13 3.85 3kcvJ1 VAL 270 HB 0.00 0.12 -0.07 -0.04 2.12 2.13 3kcvJ1 VAL 270 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 3kcvJ1 VAL 270 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 3kcvJ1 GLY 271 H 0.05 0.70 0.12 -0.55 8.43 8.75 3kcvJ1 GLY 271 HA2 0.11 -0.03 0.47 -0.51 4.01 4.05 3kcvJ1 GLY 271 HA3 0.11 -0.00 0.40 -0.51 4.01 4.01 3kcvJ1 LEU 272 H 0.07 0.50 -0.15 -0.55 8.37 8.24 3kcvJ1 LEU 272 HA 0.16 -0.04 0.35 -0.75 4.35 4.07 3kcvJ1 LEU 272 HB2 0.04 -0.03 0.02 -0.04 1.64 1.63 3kcvJ1 LEU 272 HB3 0.00 0.03 0.08 -0.04 1.64 1.71 3kcvJ1 LEU 272 HG 0.02 0.02 -0.24 -0.04 1.64 1.40 3kcvJ1 LEU 272 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 3kcvJ1 LEU 272 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3kcvJ1 THR 273 H -0.04 0.61 0.13 -0.55 8.28 8.43 3kcvJ1 THR 273 HA -0.00 -0.11 0.34 -0.75 4.39 3.87 3kcvJ1 THR 273 HB -0.27 0.20 0.15 -0.04 4.32 4.36 3kcvJ1 THR 273 HG23 -0.11 0.00 -0.11 -0.04 1.22 0.96 3kcvJ1 TYR 274 H 0.15 0.61 -0.50 -0.55 8.29 8.00 3kcvJ1 TYR 274 HA -0.03 -0.00 0.41 -0.75 4.56 4.19 3kcvJ1 TYR 274 HB2 -0.04 -0.01 0.11 -0.04 3.06 3.07 3kcvJ1 TYR 274 HB3 0.03 0.66 0.35 -0.04 2.98 3.98 3kcvJ1 TYR 274 HD2 0.02 0.06 0.05 -0.04 7.15 7.24 3kcvJ1 TYR 274 HE2 -0.48 -0.05 -0.02 -0.04 6.85 6.25 3kcvJ1 TRP 275 H 0.23 0.45 0.13 -0.55 7.97 8.23 3kcvJ1 TRP 275 HA -0.58 0.01 0.37 -0.75 4.62 3.67 3kcvJ1 TRP 275 HB2 -0.05 0.07 0.17 -0.04 3.23 3.38 3kcvJ1 TRP 275 HB3 -0.08 -0.07 -0.01 -0.04 3.23 3.03 3kcvJ1 TRP 275 HD1 0.29 0.10 0.03 -0.04 7.22 7.60 3kcvJ1 TRP 275 HE1 0.21 -0.03 -0.01 -0.04 10.20 10.33 3kcvJ1 TRP 275 HE3 0.03 -0.04 0.02 -0.04 7.59 7.56 3kcvJ1 TRP 275 HZ2 -0.08 -0.02 -0.01 -0.04 7.44 7.29 3kcvJ1 TRP 275 HZ3 0.21 -0.00 -0.02 -0.04 7.13 7.28 3kcvJ1 TRP 275 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 3kcvJ1 VAL 276 H 0.13 0.55 -0.13 -0.55 8.24 8.23 3kcvJ1 VAL 276 HA 0.12 -0.02 0.48 -0.75 4.13 3.95 3kcvJ1 VAL 276 HB 0.07 0.09 0.06 -0.04 2.12 2.30 3kcvJ1 VAL 276 HG13 0.09 0.00 -0.18 -0.04 0.97 0.84 3kcvJ1 VAL 276 HG23 0.08 -0.02 -0.01 -0.04 0.95 0.95 3kcvJ1 ILE 277 H 0.05 0.74 -0.06 -0.55 8.25 8.42 3kcvJ1 ILE 277 HA 0.03 -0.01 0.79 -0.75 4.18 4.24 3kcvJ1 ILE 277 HB 0.09 0.19 0.18 -0.04 1.89 2.31 3kcvJ1 ILE 277 HG12 0.08 -0.01 0.03 -0.04 1.49 1.54 3kcvJ1 ILE 277 HG13 0.13 -0.05 -0.05 -0.04 1.21 1.19 3kcvJ1 ILE 277 HG23 0.06 -0.02 0.14 -0.04 0.93 1.06 3kcvJ1 ILE 277 HD13 0.17 -0.01 0.01 -0.04 0.88 1.00 3kcvJ1 TYR 278 H 0.01 0.10 -0.60 -0.55 8.29 7.24 3kcvJ1 TYR 278 HA -0.21 0.07 0.25 -0.75 4.56 3.92 3kcvJ1 TYR 278 HB2 -0.63 0.07 0.15 -0.04 3.06 2.61 3kcvJ1 TYR 278 HB3 -0.95 0.03 0.06 -0.04 2.98 2.08 3kcvJ1 TYR 278 HD2 -0.42 0.05 -0.14 -0.04 7.15 6.60 3kcvJ1 TYR 278 HE2 -0.17 -0.04 -0.03 -0.04 6.85 6.57 3kcvJ1 LEU 279 H 0.12 0.53 0.22 -0.55 8.37 8.69 3kcvJ1 LEU 279 HA -0.07 0.15 0.91 -0.75 4.35 4.59 3kcvJ1 LEU 279 HB2 0.20 0.08 0.14 -0.04 1.64 2.02 3kcvJ1 LEU 279 HB3 0.15 -0.06 0.15 -0.04 1.64 1.83 3kcvJ1 LEU 279 HG 0.83 0.04 0.01 -0.04 1.64 2.47 3kcvJ1 LEU 279 HD13 0.34 -0.02 -0.01 -0.04 0.93 1.20 3kcvJ1 LEU 279 HD23 0.51 -0.01 0.03 -0.04 0.89 1.39 3kcvJ1 ARG 280 H -0.00 0.15 -0.08 -0.55 8.46 7.97 3kcvJ1 ARG 280 HA 0.02 0.04 0.14 -0.75 4.34 3.79