============================================================================= 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 -0.852 -15.358 -40.520 -99.200 -91.000 PHE 7 1.000 0.123 -16.279 -28.215 -99.200 -91.000 TYR 8 0.840 -2.035 -9.408 -30.794 -99.200 -91.000 PHE 16 1.000 -13.684 -10.598 -24.757 -99.200 -91.000 PHE 21 1.000 -13.675 -18.341 -12.283 -99.200 -91.000 PHE 23 1.000 -21.131 -9.141 -13.541 -99.200 -91.000 TYR 24 0.840 -18.242 -17.559 -8.991 -99.200 -91.000 PHE 36 1.000 -22.843 -24.557 -2.596 -99.200 -91.000 PHE 47 1.000 -17.374 -17.905 -15.821 -99.200 -91.000 PHE 62 1.000 -7.725 -26.610 -25.040 -99.200 -91.000 TRP 79 1.040 -10.945 -36.055 -33.403 -99.200 -91.000 TRP6 79 1.020 -12.661 -37.643 -33.760 -99.200 -91.000 TRP 86 1.040 -7.452 -27.744 -29.990 -99.200 -91.000 TRP6 86 1.020 -8.179 -29.902 -29.371 -99.200 -91.000 TYR 90 0.840 -3.978 -25.063 -22.386 -99.200 -91.000 PHE 91 1.000 2.533 -19.846 -24.304 -99.200 -91.000 PHE 100 1.000 -9.037 -8.775 -16.680 -99.200 -91.000 TRP 105 1.040 -0.975 -7.596 -6.916 -99.200 -91.000 TRP6 105 1.020 -1.873 -8.206 -4.825 -99.200 -91.000 TYR 110 0.840 -5.067 -7.035 -2.013 -99.200 -91.000 TRP 117 1.040 -13.887 -8.801 -5.280 -99.200 -91.000 TRP6 117 1.020 -11.916 -9.340 -6.460 -99.200 -91.000 HIS 127 0.900 -13.748 -26.387 -4.225 -99.200 -91.000 HIS 130 0.900 -7.389 -28.454 -1.106 -99.200 -91.000 HIS 131 0.900 -11.923 -30.524 -7.577 -99.200 -91.000 PHE 133 1.000 -5.108 -36.910 -13.737 -99.200 -91.000 TRP 152 1.040 -24.430 -26.844 -32.103 -99.200 -91.000 TRP6 152 1.020 -22.948 -27.084 -33.930 -99.200 -91.000 TYR 155 0.840 -21.211 -19.881 -33.717 -99.200 -91.000 PHE 165 1.000 -30.188 -11.397 -22.465 -99.200 -91.000 PHE 174 1.000 -18.534 -23.485 -16.992 -99.200 -91.000 PHE 179 1.000 -20.555 -29.151 -14.056 -99.200 -91.000 HIS 181 0.900 -13.123 -23.373 -20.070 -99.200 -91.000 PHE 187 1.000 -8.677 -13.583 -12.982 -99.200 -91.000 PHE 198 1.000 3.995 -10.936 -5.023 -99.200 -91.000 PHE 203 1.000 -6.835 -10.264 1.638 -99.200 -91.000 TRP 204 1.040 -2.261 -11.937 4.652 -99.200 -91.000 TRP6 204 1.020 -3.424 -13.714 3.621 -99.200 -91.000 PHE 214 1.000 -6.802 -19.085 2.329 -99.200 -91.000 HIS 216 0.900 -2.964 -28.448 -0.716 -99.200 -91.000 PHE 222 1.000 -2.893 -22.964 -12.703 -99.200 -91.000 TYR 246 0.840 -15.001 -37.123 -38.660 -99.200 -91.000 TRP 247 1.040 -17.927 -41.873 -35.421 -99.200 -91.000 TRP6 247 1.020 -17.655 -43.641 -36.971 -99.200 -91.000 TYR 250 0.840 -17.328 -42.172 -41.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kcvG1 LYS 29 HA 0.08 -0.07 0.19 -0.75 4.32 3.75 3kcvG1 HIS 30 H 0.17 0.11 0.05 -0.55 8.41 8.20 3kcvG1 HIS 30 HA 0.04 0.30 0.90 -0.75 4.63 5.12 3kcvG1 HIS 30 HB2 0.04 0.09 0.13 -0.04 3.26 3.48 3kcvG1 HIS 30 HB3 0.06 -0.23 0.21 -0.04 3.20 3.20 3kcvG1 HIS 30 HD2 0.03 0.06 -0.01 -0.04 6.97 7.00 3kcvG1 HIS 30 HE1 0.03 0.02 0.02 -0.04 7.75 7.77 3kcvG1 PRO 31 HA 0.10 0.05 0.25 -0.51 4.44 4.33 3kcvG1 PRO 31 HB2 -0.02 0.01 0.05 -0.04 2.28 2.29 3kcvG1 PRO 31 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 3kcvG1 PRO 31 HG2 -0.08 0.05 0.11 -0.04 2.03 2.07 3kcvG1 PRO 31 HG3 -0.03 0.11 0.11 -0.04 2.03 2.18 3kcvG1 PRO 31 HD2 -0.31 0.04 0.26 -0.04 3.68 3.63 3kcvG1 PRO 31 HD3 -0.12 0.71 0.44 -0.04 3.65 4.64 3kcvG1 LEU 32 H 0.19 0.11 -0.33 -0.55 8.37 7.80 3kcvG1 LEU 32 HA 0.15 0.11 0.50 -0.75 4.35 4.35 3kcvG1 LEU 32 HB2 0.27 -0.00 0.09 -0.04 1.64 1.96 3kcvG1 LEU 32 HB3 0.20 0.05 -0.02 -0.04 1.64 1.83 3kcvG1 LEU 32 HG 0.05 0.03 0.02 -0.04 1.64 1.69 3kcvG1 LEU 32 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 3kcvG1 LEU 32 HD23 0.08 0.02 0.00 -0.04 0.89 0.96 3kcvG1 LYS 33 H 0.25 0.15 -0.01 -0.55 8.42 8.25 3kcvG1 LYS 33 HA 0.20 0.08 0.50 -0.75 4.32 4.35 3kcvG1 LYS 33 HB2 0.05 -0.01 0.13 -0.04 1.87 2.00 3kcvG1 LYS 33 HB3 0.12 0.03 0.13 -0.04 1.79 2.03 3kcvG1 LYS 33 HG2 0.07 0.01 -0.08 -0.04 1.46 1.42 3kcvG1 LYS 33 HG3 0.04 -0.00 0.07 -0.04 1.46 1.53 3kcvG1 LYS 33 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 3kcvG1 LYS 33 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 3kcvG1 LYS 33 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 3kcvG1 LYS 33 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3kcvG1 THR 34 H 0.18 0.55 -0.11 -0.55 8.28 8.35 3kcvG1 THR 34 HA 0.13 0.06 0.40 -0.75 4.39 4.23 3kcvG1 THR 34 HB 0.17 0.06 -0.05 -0.04 4.32 4.46 3kcvG1 THR 34 HG23 0.18 -0.00 -0.26 -0.04 1.22 1.10 3kcvG1 PHE 35 H 0.30 0.55 -0.13 -0.55 8.34 8.51 3kcvG1 PHE 35 HA 0.10 0.02 0.45 -0.75 4.62 4.44 3kcvG1 PHE 35 HB2 0.06 0.14 0.20 -0.04 3.15 3.51 3kcvG1 PHE 35 HB3 0.02 0.07 0.19 -0.04 3.06 3.30 3kcvG1 PHE 35 HD2 -0.01 0.09 0.03 -0.04 7.28 7.36 3kcvG1 PHE 35 HE2 0.28 -0.04 -0.10 -0.04 7.38 7.48 3kcvG1 PHE 35 HZ 0.40 0.02 -0.08 -0.04 7.32 7.62 3kcvG1 TYR 36 H 0.32 0.57 -0.11 -0.55 8.29 8.52 3kcvG1 TYR 36 HA 0.01 0.00 0.49 -0.75 4.56 4.31 3kcvG1 TYR 36 HB2 0.09 0.14 0.25 -0.04 3.06 3.50 3kcvG1 TYR 36 HB3 0.03 0.03 0.03 -0.04 2.98 3.02 3kcvG1 TYR 36 HD2 0.05 -0.01 0.03 -0.04 7.15 7.17 3kcvG1 TYR 36 HE2 0.05 -0.01 0.00 -0.04 6.85 6.85 3kcvG1 LEU 37 H 0.14 0.68 0.02 -0.55 8.37 8.66 3kcvG1 LEU 37 HA -0.02 0.03 0.50 -0.75 4.35 4.10 3kcvG1 LEU 37 HB2 0.05 0.05 0.11 -0.04 1.64 1.82 3kcvG1 LEU 37 HB3 0.00 -0.03 0.13 -0.04 1.64 1.70 3kcvG1 LEU 37 HG 0.07 0.29 0.12 -0.04 1.64 2.09 3kcvG1 LEU 37 HD13 0.03 0.04 0.01 -0.04 0.93 0.98 3kcvG1 LEU 37 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.81 3kcvG1 ALA 38 H 0.01 0.57 -0.33 -0.55 8.40 8.10 3kcvG1 ALA 38 HA -0.03 0.21 0.64 -0.75 4.34 4.41 3kcvG1 ALA 38 HB3 -0.05 0.03 0.19 -0.04 1.41 1.54 3kcvG1 ILE 39 H -0.20 0.56 0.00 -0.55 8.25 8.06 3kcvG1 ILE 39 HA -0.19 0.17 0.58 -0.75 4.18 3.99 3kcvG1 ILE 39 HB -0.07 0.22 0.31 -0.04 1.89 2.31 3kcvG1 ILE 39 HG12 -0.18 -0.08 0.10 -0.04 1.49 1.29 3kcvG1 ILE 39 HG13 -0.52 0.02 0.15 -0.04 1.21 0.82 3kcvG1 ILE 39 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.67 3kcvG1 ILE 39 HD13 -0.11 -0.02 0.01 -0.04 0.88 0.72 3kcvG1 THR 40 H -0.10 0.54 -0.13 -0.55 8.28 8.04 3kcvG1 THR 40 HA -0.24 0.01 0.42 -0.75 4.39 3.83 3kcvG1 THR 40 HB -0.29 0.15 0.20 -0.04 4.32 4.34 3kcvG1 THR 40 HG23 -0.75 -0.01 -0.07 -0.04 1.22 0.35 3kcvG1 ALA 41 H -0.20 0.52 -0.09 -0.55 8.40 8.07 3kcvG1 ALA 41 HA -0.24 0.02 0.42 -0.75 4.34 3.79 3kcvG1 ALA 41 HB3 -0.05 0.03 -0.10 -0.04 1.41 1.25 3kcvG1 GLY 42 H -0.11 0.63 -0.13 -0.55 8.43 8.27 3kcvG1 GLY 42 HA2 -0.03 -0.08 0.45 -0.51 4.01 3.84 3kcvG1 GLY 42 HA3 -0.06 0.24 0.41 -0.51 4.01 4.09 3kcvG1 VAL 43 H -0.14 0.55 -0.20 -0.55 8.24 7.90 3kcvG1 VAL 43 HA -0.33 0.05 0.49 -0.75 4.13 3.58 3kcvG1 VAL 43 HB -0.17 0.17 0.19 -0.04 2.12 2.27 3kcvG1 VAL 43 HG13 -0.39 -0.03 -0.13 -0.04 0.97 0.39 3kcvG1 VAL 43 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 3kcvG1 PHE 44 H -0.06 0.67 -0.01 -0.55 8.34 8.38 3kcvG1 PHE 44 HA -0.24 0.01 0.41 -0.75 4.62 4.05 3kcvG1 PHE 44 HB2 -0.12 0.02 0.20 -0.04 3.15 3.21 3kcvG1 PHE 44 HB3 -0.14 0.06 -0.03 -0.04 3.06 2.91 3kcvG1 PHE 44 HD2 -0.12 -0.09 -0.18 -0.04 7.28 6.86 3kcvG1 PHE 44 HE2 -0.05 0.11 -0.22 -0.04 7.38 7.18 3kcvG1 PHE 44 HZ -0.04 0.02 -0.08 -0.04 7.32 7.18 3kcvG1 ILE 45 H -0.03 0.74 -0.18 -0.55 8.25 8.22 3kcvG1 ILE 45 HA -0.22 -0.01 0.42 -0.75 4.18 3.62 3kcvG1 ILE 45 HB -0.04 0.15 0.03 -0.04 1.89 1.99 3kcvG1 ILE 45 HG12 -0.09 -0.11 -0.08 -0.04 1.49 1.17 3kcvG1 ILE 45 HG13 -0.10 -0.03 0.04 -0.04 1.21 1.08 3kcvG1 ILE 45 HG23 0.06 0.01 -0.30 -0.04 0.93 0.66 3kcvG1 ILE 45 HD13 -0.19 0.00 -0.11 -0.04 0.88 0.54 3kcvG1 SER 46 H -0.17 0.51 -0.21 -0.55 8.46 8.05 3kcvG1 SER 46 HA -0.28 -0.02 0.55 -0.75 4.49 3.98 3kcvG1 SER 46 HB2 -0.66 0.12 0.17 -0.04 3.95 3.54 3kcvG1 SER 46 HB3 -0.78 -0.08 0.05 -0.04 3.93 3.09 3kcvG1 ILE 47 H -0.45 0.70 -0.12 -0.55 8.25 7.83 3kcvG1 ILE 47 HA 0.05 -0.03 0.39 -0.75 4.18 3.84 3kcvG1 ILE 47 HB -0.25 0.21 0.21 -0.04 1.89 2.02 3kcvG1 ILE 47 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 3kcvG1 ILE 47 HG13 -0.82 0.01 0.04 -0.04 1.21 0.40 3kcvG1 ILE 47 HG23 -0.13 -0.02 -0.19 -0.04 0.93 0.55 3kcvG1 ILE 47 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.60 3kcvG1 ALA 48 H -0.21 0.40 -0.23 -0.55 8.40 7.82 3kcvG1 ALA 48 HA -0.08 0.04 0.53 -0.75 4.34 4.07 3kcvG1 ALA 48 HB3 -0.98 0.03 0.24 -0.04 1.41 0.66 3kcvG1 PHE 49 H 0.17 0.47 -0.11 -0.55 8.34 8.31 3kcvG1 PHE 49 HA 0.45 0.02 0.47 -0.75 4.62 4.80 3kcvG1 PHE 49 HB2 0.26 0.11 0.22 -0.04 3.15 3.70 3kcvG1 PHE 49 HB3 0.40 -0.01 -0.05 -0.04 3.06 3.36 3kcvG1 PHE 49 HD2 0.21 0.02 0.05 -0.04 7.28 7.51 3kcvG1 PHE 49 HE2 -0.40 -0.03 -0.15 -0.04 7.38 6.76 3kcvG1 PHE 49 HZ -0.22 0.06 -0.06 -0.04 7.32 7.06 3kcvG1 VAL 50 H 0.23 0.66 -0.07 -0.55 8.24 8.52 3kcvG1 VAL 50 HA 0.42 -0.01 0.50 -0.75 4.13 4.28 3kcvG1 VAL 50 HB 0.26 0.13 0.11 -0.04 2.12 2.58 3kcvG1 VAL 50 HG13 0.40 -0.02 -0.12 -0.04 0.97 1.19 3kcvG1 VAL 50 HG23 0.32 0.02 -0.04 -0.04 0.95 1.21 3kcvG1 PHE 51 H 0.35 0.55 -0.21 -0.55 8.34 8.49 3kcvG1 PHE 51 HA 0.15 -0.02 0.40 -0.75 4.62 4.41 3kcvG1 PHE 51 HB2 0.06 0.07 0.14 -0.04 3.15 3.38 3kcvG1 PHE 51 HB3 0.11 0.15 -0.04 -0.04 3.06 3.23 3kcvG1 PHE 51 HD2 0.04 0.00 0.13 -0.04 7.28 7.40 3kcvG1 PHE 51 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 3kcvG1 PHE 51 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27 3kcvG1 TYR 52 H 0.50 0.44 -0.27 -0.55 8.29 8.42 3kcvG1 TYR 52 HA 0.04 0.03 0.40 -0.75 4.56 4.28 3kcvG1 TYR 52 HB2 0.22 0.03 0.01 -0.04 3.06 3.28 3kcvG1 TYR 52 HB3 0.43 0.11 0.16 -0.04 2.98 3.64 3kcvG1 TYR 52 HD2 -0.01 -0.02 -0.26 -0.04 7.15 6.82 3kcvG1 TYR 52 HE2 -0.14 0.02 -0.08 -0.04 6.85 6.61 3kcvG1 ILE 53 H 0.26 0.51 -0.18 -0.55 8.25 8.29 3kcvG1 ILE 53 HA -0.32 0.02 0.51 -0.75 4.18 3.63 3kcvG1 ILE 53 HB -0.17 0.09 0.13 -0.04 1.89 1.90 3kcvG1 ILE 53 HG12 0.03 0.23 -0.01 -0.04 1.49 1.69 3kcvG1 ILE 53 HG13 -0.43 -0.07 -0.07 -0.04 1.21 0.60 3kcvG1 ILE 53 HG23 -1.66 -0.03 -0.14 -0.04 0.93 -0.94 3kcvG1 ILE 53 HD13 -0.17 -0.03 -0.16 -0.04 0.88 0.48 3kcvG1 THR 54 H 0.31 0.67 -0.06 -0.55 8.28 8.66 3kcvG1 THR 54 HA 0.47 -0.04 0.36 -0.75 4.39 4.43 3kcvG1 THR 54 HB 0.40 0.10 0.14 -0.04 4.32 4.92 3kcvG1 THR 54 HG23 0.21 -0.02 -0.08 -0.04 1.22 1.28 3kcvG1 ALA 55 H 0.09 0.47 -0.30 -0.55 8.40 8.11 3kcvG1 ALA 55 HA 0.04 0.07 0.48 -0.75 4.34 4.18 3kcvG1 ALA 55 HB3 -0.09 -0.03 0.00 -0.04 1.41 1.25 3kcvG1 THR 56 H -0.24 0.43 -0.10 -0.55 8.28 7.82 3kcvG1 THR 56 HA -0.16 0.12 0.55 -0.75 4.39 4.15 3kcvG1 THR 56 HB -0.27 -0.11 0.03 -0.04 4.32 3.93 3kcvG1 THR 56 HG23 -0.47 0.02 -0.01 -0.04 1.22 0.71 3kcvG1 THR 57 H -0.10 0.46 -0.26 -0.55 8.28 7.83 3kcvG1 THR 57 HA -0.07 -0.09 0.46 -0.75 4.39 3.93 3kcvG1 THR 57 HB 0.10 0.12 0.05 -0.04 4.32 4.55 3kcvG1 THR 57 HG23 0.12 -0.03 -0.28 -0.04 1.22 0.98 3kcvG1 GLY 58 H -0.01 0.07 0.24 -0.55 8.43 8.17 3kcvG1 GLY 58 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 3kcvG1 GLY 58 HA3 0.01 0.16 0.62 -0.51 4.01 4.30 3kcvG1 THR 59 H -0.03 0.38 0.08 -0.55 8.28 8.16 3kcvG1 THR 59 HA -0.01 0.09 0.90 -0.75 4.39 4.61 3kcvG1 THR 59 HB -0.04 -0.11 0.17 -0.04 4.32 4.29 3kcvG1 THR 59 HG23 -0.06 0.06 -0.20 -0.04 1.22 0.98 3kcvG1 GLY 60 H 0.01 0.10 -0.31 -0.55 8.43 7.67 3kcvG1 GLY 60 HA2 0.04 0.13 0.56 -0.51 4.01 4.23 3kcvG1 GLY 60 HA3 0.02 0.02 0.27 -0.51 4.01 3.82 3kcvG1 THR 61 H 0.01 0.03 -0.28 -0.55 8.28 7.49 3kcvG1 THR 61 HA 0.02 0.20 0.81 -0.75 4.39 4.66 3kcvG1 THR 61 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 3kcvG1 THR 61 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 3kcvG1 MET 62 H 0.01 -0.06 -0.16 -0.55 8.47 7.70 3kcvG1 MET 62 HA 0.01 0.07 0.52 -0.75 4.52 4.36 3kcvG1 MET 62 HB2 -0.02 0.09 0.10 -0.04 2.15 2.28 3kcvG1 MET 62 HB3 -0.02 -0.02 -0.03 -0.04 2.03 1.91 3kcvG1 MET 62 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 3kcvG1 MET 62 HG3 -0.02 0.02 0.07 -0.04 2.56 2.59 3kcvG1 MET 62 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.02 3kcvG1 PRO 63 HA 0.06 0.07 0.46 -0.51 4.44 4.52 3kcvG1 PRO 63 HB2 0.02 -0.20 0.09 -0.04 2.28 2.15 3kcvG1 PRO 63 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 3kcvG1 PRO 63 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 3kcvG1 PRO 63 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 3kcvG1 PRO 63 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 3kcvG1 PRO 63 HD3 0.01 0.25 0.23 -0.04 3.65 4.11 3kcvG1 PHE 64 H 0.20 0.15 0.16 -0.55 8.34 8.29 3kcvG1 PHE 64 HA -0.01 0.17 0.28 -0.75 4.62 4.30 3kcvG1 PHE 64 HB2 -0.00 0.06 0.16 -0.04 3.15 3.33 3kcvG1 PHE 64 HB3 -0.00 -0.14 0.15 -0.04 3.06 3.02 3kcvG1 PHE 64 HD2 -0.00 -0.02 -0.02 -0.04 7.28 7.20 3kcvG1 PHE 64 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 3kcvG1 PHE 64 HZ 0.02 0.04 -0.05 -0.04 7.32 7.28 3kcvG1 GLY 65 H 0.16 0.05 -0.13 -0.55 8.43 7.96 3kcvG1 GLY 65 HA2 -0.13 0.12 0.43 -0.51 4.01 3.92 3kcvG1 GLY 65 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 3kcvG1 MET 66 H -0.02 0.07 -0.09 -0.55 8.47 7.89 3kcvG1 MET 66 HA -0.05 -0.03 0.20 -0.75 4.52 3.90 3kcvG1 MET 66 HB2 -0.01 0.02 0.14 -0.04 2.15 2.25 3kcvG1 MET 66 HB3 -0.03 0.05 -0.01 -0.04 2.03 2.00 3kcvG1 MET 66 HG2 -0.01 0.02 0.04 -0.04 2.63 2.65 3kcvG1 MET 66 HG3 -0.02 0.01 0.04 -0.04 2.56 2.54 3kcvG1 MET 66 HE3 0.01 -0.02 0.05 -0.04 2.10 2.10 3kcvG1 ALA 67 H -0.08 0.50 -0.32 -0.55 8.40 7.95 3kcvG1 ALA 67 HA -0.09 -0.02 0.46 -0.75 4.34 3.94 3kcvG1 ALA 67 HB3 -0.11 0.02 0.01 -0.04 1.41 1.29 3kcvG1 LYS 68 H -0.26 0.65 0.14 -0.55 8.42 8.39 3kcvG1 LYS 68 HA -0.12 0.00 0.51 -0.75 4.32 3.95 3kcvG1 LYS 68 HB2 -0.44 0.10 0.23 -0.04 1.87 1.72 3kcvG1 LYS 68 HB3 -0.23 -0.04 0.14 -0.04 1.79 1.62 3kcvG1 LYS 68 HG2 -0.51 0.01 0.01 -0.04 1.46 0.93 3kcvG1 LYS 68 HG3 -0.14 -0.06 0.02 -0.04 1.46 1.24 3kcvG1 LYS 68 HD2 -0.36 -0.13 0.03 -0.04 1.69 1.19 3kcvG1 LYS 68 HD3 -1.17 0.03 0.05 -0.04 1.68 0.56 3kcvG1 LYS 68 HE2 -0.13 -0.03 -0.03 -0.04 2.99 2.76 3kcvG1 LYS 68 HE3 -0.15 -0.04 -0.06 -0.04 2.99 2.70 3kcvG1 LEU 69 H -0.13 0.67 -0.12 -0.55 8.37 8.25 3kcvG1 LEU 69 HA -0.09 0.03 0.51 -0.75 4.35 4.05 3kcvG1 LEU 69 HB2 -0.07 -0.03 -0.02 -0.04 1.64 1.48 3kcvG1 LEU 69 HB3 -0.07 0.14 0.05 -0.04 1.64 1.72 3kcvG1 LEU 69 HG -0.06 -0.01 -0.33 -0.04 1.64 1.20 3kcvG1 LEU 69 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 3kcvG1 LEU 69 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 3kcvG1 VAL 70 H -0.08 0.64 -0.00 -0.55 8.24 8.25 3kcvG1 VAL 70 HA -0.08 -0.04 0.44 -0.75 4.13 3.69 3kcvG1 VAL 70 HB -0.09 0.14 0.10 -0.04 2.12 2.23 3kcvG1 VAL 70 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.73 3kcvG1 VAL 70 HG23 -0.06 0.04 0.05 -0.04 0.95 0.95 3kcvG1 GLY 71 H -0.10 0.63 -0.18 -0.55 8.43 8.23 3kcvG1 GLY 71 HA2 -0.10 0.01 0.51 -0.51 4.01 3.92 3kcvG1 GLY 71 HA3 -0.05 0.11 0.32 -0.51 4.01 3.88 3kcvG1 GLY 72 H -0.01 0.70 -0.12 -0.55 8.43 8.46 3kcvG1 GLY 72 HA2 -0.09 -0.05 0.33 -0.51 4.01 3.69 3kcvG1 GLY 72 HA3 -0.11 0.14 0.40 -0.51 4.01 3.93 3kcvG1 ILE 73 H -0.07 0.58 -0.16 -0.55 8.25 8.04 3kcvG1 ILE 73 HA -0.08 0.02 0.65 -0.75 4.18 4.02 3kcvG1 ILE 73 HB -0.11 0.16 0.13 -0.04 1.89 2.02 3kcvG1 ILE 73 HG12 -0.08 -0.07 -0.02 -0.04 1.49 1.27 3kcvG1 ILE 73 HG13 -0.07 0.09 -0.02 -0.04 1.21 1.17 3kcvG1 ILE 73 HG23 -0.14 -0.02 -0.23 -0.04 0.93 0.50 3kcvG1 ILE 73 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 3kcvG1 CYS 74 H -0.19 0.61 -0.11 -0.55 8.50 8.27 3kcvG1 CYS 74 HA -0.58 -0.00 0.59 -0.75 4.58 3.83 3kcvG1 CYS 74 HB2 -0.36 0.20 0.07 -0.04 2.97 2.84 3kcvG1 CYS 74 HB3 -1.61 -0.12 -0.06 -0.04 2.97 1.14 3kcvG1 PHE 75 H 0.07 0.31 -0.45 -0.55 8.34 7.71 3kcvG1 PHE 75 HA -0.01 0.15 0.36 -0.75 4.62 4.36 3kcvG1 PHE 75 HB2 -0.12 0.06 0.03 -0.04 3.15 3.08 3kcvG1 PHE 75 HB3 -0.20 0.22 0.05 -0.04 3.06 3.10 3kcvG1 PHE 75 HD2 -0.18 0.12 -0.25 -0.04 7.28 6.93 3kcvG1 PHE 75 HE2 -0.46 -0.03 -0.08 -0.04 7.38 6.77 3kcvG1 PHE 75 HZ -0.45 -0.08 -0.01 -0.04 7.32 6.74 3kcvG1 SER 76 H -0.03 0.35 -0.45 -0.55 8.46 7.79 3kcvG1 SER 76 HA -0.08 -0.05 0.21 -0.75 4.49 3.81 3kcvG1 SER 76 HB2 -0.04 -0.04 0.02 -0.04 3.95 3.85 3kcvG1 SER 76 HB3 -0.04 0.14 0.17 -0.04 3.93 4.16 3kcvG1 LEU 77 H -0.06 0.39 -0.40 -0.55 8.37 7.76 3kcvG1 LEU 77 HA -0.06 -0.03 0.37 -0.75 4.35 3.88 3kcvG1 LEU 77 HB2 0.15 0.04 0.10 -0.04 1.64 1.88 3kcvG1 LEU 77 HB3 0.10 0.12 0.06 -0.04 1.64 1.87 3kcvG1 LEU 77 HG 0.06 0.01 -0.01 -0.04 1.64 1.66 3kcvG1 LEU 77 HD13 -0.10 0.01 -0.21 -0.04 0.93 0.58 3kcvG1 LEU 77 HD23 -0.08 -0.03 0.00 -0.04 0.89 0.74 3kcvG1 GLY 78 H -0.27 0.47 -0.21 -0.55 8.43 7.88 3kcvG1 GLY 78 HA2 -0.27 0.08 0.31 -0.51 4.01 3.62 3kcvG1 GLY 78 HA3 -0.39 0.04 0.30 -0.51 4.01 3.46 3kcvG1 LEU 79 H -0.22 0.22 -0.09 -0.55 8.37 7.74 3kcvG1 LEU 79 HA -0.03 -0.01 0.48 -0.75 4.35 4.03 3kcvG1 LEU 79 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.63 3kcvG1 LEU 79 HB3 -0.02 0.09 0.05 -0.04 1.64 1.72 3kcvG1 LEU 79 HG 0.03 0.01 -0.07 -0.04 1.64 1.57 3kcvG1 LEU 79 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 3kcvG1 LEU 79 HD23 0.07 0.02 0.02 -0.04 0.89 0.96 3kcvG1 ILE 80 H -0.07 0.67 -0.04 -0.55 8.25 8.25 3kcvG1 ILE 80 HA 0.00 0.02 0.49 -0.75 4.18 3.93 3kcvG1 ILE 80 HB -0.07 0.11 0.09 -0.04 1.89 1.98 3kcvG1 ILE 80 HG12 0.02 -0.06 0.06 -0.04 1.49 1.47 3kcvG1 ILE 80 HG13 -0.03 0.02 -0.00 -0.04 1.21 1.16 3kcvG1 ILE 80 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 3kcvG1 ILE 80 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 3kcvG1 LEU 81 H -0.19 0.75 -0.18 -0.55 8.37 8.20 3kcvG1 LEU 81 HA -0.23 -0.01 0.41 -0.75 4.35 3.76 3kcvG1 LEU 81 HB2 -0.53 0.25 0.20 -0.04 1.64 1.52 3kcvG1 LEU 81 HB3 -1.72 -0.05 -0.06 -0.04 1.64 -0.24 3kcvG1 LEU 81 HG -1.05 -0.04 -0.02 -0.04 1.64 0.49 3kcvG1 LEU 81 HD13 -0.25 -0.00 -0.03 -0.04 0.93 0.61 3kcvG1 LEU 81 HD23 -0.57 -0.01 -0.07 -0.04 0.89 0.20 3kcvG1 CYS 82 H 0.03 0.41 -0.21 -0.55 8.50 8.18 3kcvG1 CYS 82 HA 0.49 -0.05 0.25 -0.75 4.58 4.51 3kcvG1 CYS 82 HB2 0.09 0.12 0.18 -0.04 2.97 3.33 3kcvG1 CYS 82 HB3 0.11 -0.03 -0.12 -0.04 2.97 2.90 3kcvG1 VAL 83 H 0.07 0.48 -0.17 -0.55 8.24 8.07 3kcvG1 VAL 83 HA 0.11 0.08 0.61 -0.75 4.13 4.18 3kcvG1 VAL 83 HB 0.07 0.07 0.18 -0.04 2.12 2.39 3kcvG1 VAL 83 HG13 0.05 0.02 -0.12 -0.04 0.97 0.87 3kcvG1 VAL 83 HG23 0.17 -0.01 -0.01 -0.04 0.95 1.06 3kcvG1 VAL 84 H 0.03 0.54 0.11 -0.55 8.24 8.36 3kcvG1 VAL 84 HA -0.00 0.04 0.32 -0.75 4.13 3.73 3kcvG1 VAL 84 HB -0.00 0.14 0.10 -0.04 2.12 2.31 3kcvG1 VAL 84 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.89 3kcvG1 VAL 84 HG23 0.01 -0.02 0.05 -0.04 0.95 0.94 3kcvG1 CYS 85 H 0.10 0.30 -0.60 -0.55 8.50 7.76 3kcvG1 CYS 85 HA 0.06 0.18 0.97 -0.75 4.58 5.03 3kcvG1 CYS 85 HB2 0.38 0.21 0.04 -0.04 2.97 3.57 3kcvG1 CYS 85 HB3 0.18 -0.09 0.08 -0.04 2.97 3.10 3kcvG1 GLY 86 H 0.08 0.37 -0.23 -0.55 8.43 8.10 3kcvG1 GLY 86 HA2 0.06 0.05 0.42 -0.51 4.01 4.03 3kcvG1 GLY 86 HA3 0.04 -0.05 0.40 -0.51 4.01 3.89 3kcvG1 ALA 87 H 0.07 0.26 0.02 -0.55 8.40 8.21 3kcvG1 ALA 87 HA -0.04 0.12 0.70 -0.75 4.34 4.37 3kcvG1 ALA 87 HB3 -0.22 -0.00 0.06 -0.04 1.41 1.21 3kcvG1 ASP 88 H -0.03 0.34 -0.06 -0.55 8.40 8.10 3kcvG1 ASP 88 HA 0.06 0.17 0.83 -0.75 4.63 4.94 3kcvG1 ASP 88 HB2 0.07 0.11 -0.22 -0.04 2.71 2.63 3kcvG1 ASP 88 HB3 0.06 -0.01 -0.09 -0.04 2.70 2.62 3kcvG1 LEU 89 H 0.07 0.24 0.01 -0.55 8.37 8.14 3kcvG1 LEU 89 HA 0.09 0.17 0.91 -0.75 4.35 4.77 3kcvG1 LEU 89 HB2 0.04 0.04 -0.13 -0.04 1.64 1.55 3kcvG1 LEU 89 HB3 0.06 0.00 0.03 -0.04 1.64 1.69 3kcvG1 LEU 89 HG 0.20 0.01 -0.18 -0.04 1.64 1.62 3kcvG1 LEU 89 HD13 0.06 -0.00 -0.11 -0.04 0.93 0.84 3kcvG1 LEU 89 HD23 -0.09 0.01 -0.09 -0.04 0.89 0.68 3kcvG1 PHE 90 H 0.25 0.18 0.05 -0.55 8.34 8.26 3kcvG1 PHE 90 HA -0.03 -0.05 0.23 -0.75 4.62 4.01 3kcvG1 PHE 90 HB2 0.15 0.01 0.12 -0.04 3.15 3.39 3kcvG1 PHE 90 HB3 0.08 -0.02 0.14 -0.04 3.06 3.21 3kcvG1 PHE 90 HD2 -0.13 -0.06 0.03 -0.04 7.28 7.09 3kcvG1 PHE 90 HE2 -0.44 0.02 0.01 -0.04 7.38 6.93 3kcvG1 PHE 90 HZ -0.50 0.03 -0.02 -0.04 7.32 6.79 3kcvG1 THR 91 H -0.46 0.10 0.08 -0.55 8.28 7.45 3kcvG1 THR 91 HA -0.50 -0.00 0.36 -0.75 4.39 3.49 3kcvG1 THR 91 HB -0.61 0.00 0.12 -0.04 4.32 3.79 3kcvG1 THR 91 HG23 -2.67 -0.03 -0.15 -0.04 1.22 -1.67 3kcvG1 SER 92 H -0.08 0.65 -0.45 -0.55 8.46 8.03 3kcvG1 SER 92 HA -0.04 0.04 0.10 -0.75 4.49 3.83 3kcvG1 SER 92 HB2 0.03 0.00 0.01 -0.04 3.95 3.95 3kcvG1 SER 92 HB3 0.04 0.06 0.02 -0.04 3.93 4.00 3kcvG1 THR 93 H 0.02 0.03 -0.34 -0.55 8.28 7.44 3kcvG1 THR 93 HA 0.01 0.27 0.95 -0.75 4.39 4.87 3kcvG1 THR 93 HB 0.04 -0.05 0.15 -0.04 4.32 4.42 3kcvG1 THR 93 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 3kcvG1 VAL 94 H 0.02 0.64 -0.04 -0.55 8.24 8.31 3kcvG1 VAL 94 HA 0.11 0.03 0.26 -0.75 4.13 3.78 3kcvG1 VAL 94 HB 0.14 0.04 0.17 -0.04 2.12 2.42 3kcvG1 VAL 94 HG13 0.01 0.02 -0.02 -0.04 0.97 0.95 3kcvG1 VAL 94 HG23 0.20 -0.00 0.00 -0.04 0.95 1.11 3kcvG1 LEU 95 H 0.02 0.14 -0.38 -0.55 8.37 7.60 3kcvG1 LEU 95 HA -0.11 0.09 0.41 -0.75 4.35 3.98 3kcvG1 LEU 95 HB2 -0.05 0.04 0.02 -0.04 1.64 1.61 3kcvG1 LEU 95 HB3 -0.86 0.07 -0.07 -0.04 1.64 0.74 3kcvG1 LEU 95 HG -0.18 -0.02 -0.04 -0.04 1.64 1.36 3kcvG1 LEU 95 HD13 -0.62 0.02 -0.07 -0.04 0.93 0.23 3kcvG1 LEU 95 HD23 -0.21 -0.05 -0.32 -0.04 0.89 0.27 3kcvG1 ILE 96 H 0.22 0.18 -0.09 -0.55 8.25 8.01 3kcvG1 ILE 96 HA 0.37 0.11 0.53 -0.75 4.18 4.43 3kcvG1 ILE 96 HB 0.04 0.06 0.11 -0.04 1.89 2.06 3kcvG1 ILE 96 HG12 -0.40 0.06 0.02 -0.04 1.49 1.12 3kcvG1 ILE 96 HG13 -0.19 0.03 0.02 -0.04 1.21 1.04 3kcvG1 ILE 96 HG23 0.10 0.01 -0.21 -0.04 0.93 0.79 3kcvG1 ILE 96 HD13 -0.21 -0.02 -0.00 -0.04 0.88 0.60 3kcvG1 VAL 97 H 0.08 0.42 -0.21 -0.55 8.24 7.98 3kcvG1 VAL 97 HA 0.05 0.03 0.35 -0.75 4.13 3.80 3kcvG1 VAL 97 HB 0.05 0.10 0.03 -0.04 2.12 2.25 3kcvG1 VAL 97 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.91 3kcvG1 VAL 97 HG23 0.08 0.04 -0.08 -0.04 0.95 0.96 3kcvG1 VAL 98 H -0.00 0.28 -0.42 -0.55 8.24 7.54 3kcvG1 VAL 98 HA -0.10 0.08 0.73 -0.75 4.13 4.08 3kcvG1 VAL 98 HB -0.10 0.08 0.14 -0.04 2.12 2.20 3kcvG1 VAL 98 HG13 -0.21 -0.01 -0.27 -0.04 0.97 0.44 3kcvG1 VAL 98 HG23 -0.19 0.03 0.01 -0.04 0.95 0.76 3kcvG1 ALA 99 H 0.09 0.60 0.01 -0.55 8.40 8.55 3kcvG1 ALA 99 HA 0.02 0.05 0.24 -0.75 4.34 3.90 3kcvG1 ALA 99 HB3 0.27 0.00 0.10 -0.04 1.41 1.75 3kcvG1 LYS 100 H 0.03 0.25 -0.69 -0.55 8.42 7.46 3kcvG1 LYS 100 HA 0.02 0.16 0.79 -0.75 4.32 4.54 3kcvG1 LYS 100 HB2 0.03 0.08 0.07 -0.04 1.87 2.01 3kcvG1 LYS 100 HB3 0.01 -0.04 -0.07 -0.04 1.79 1.65 3kcvG1 LYS 100 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 3kcvG1 LYS 100 HG3 0.06 0.07 -0.08 -0.04 1.46 1.47 3kcvG1 LYS 100 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.59 3kcvG1 LYS 100 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.60 3kcvG1 LYS 100 HE2 0.04 0.00 -0.04 -0.04 2.99 2.96 3kcvG1 LYS 100 HE3 0.08 0.00 -0.08 -0.04 2.99 2.95 3kcvG1 ALA 101 H -0.02 0.28 -0.01 -0.55 8.40 8.10 3kcvG1 ALA 101 HA -0.03 0.16 0.61 -0.75 4.34 4.32 3kcvG1 ALA 101 HB3 -0.05 0.00 0.14 -0.04 1.41 1.47 3kcvG1 SER 102 H -0.03 0.07 -1.29 -0.55 8.46 6.67 3kcvG1 SER 102 HA -0.03 0.10 0.18 -0.75 4.49 3.98 3kcvG1 SER 102 HB2 -0.06 0.09 -0.15 -0.04 3.95 3.79 3kcvG1 SER 102 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.87 3kcvG1 GLY 103 H -0.14 -0.08 -1.38 -0.55 8.43 6.29 3kcvG1 GLY 103 HA2 -0.41 -0.00 0.18 -0.51 4.01 3.27 3kcvG1 GLY 103 HA3 -0.41 0.16 0.63 -0.51 4.01 3.88 3kcvG1 ARG 104 H -0.14 0.63 0.13 -0.55 8.46 8.53 3kcvG1 ARG 104 HA -0.09 0.05 0.26 -0.75 4.34 3.81 3kcvG1 ARG 104 HB2 -0.03 -0.06 0.12 -0.04 1.90 1.89 3kcvG1 ARG 104 HB3 -0.06 0.02 0.12 -0.04 1.80 1.85 3kcvG1 ARG 104 HG2 -0.07 0.63 0.34 -0.04 1.67 2.53 3kcvG1 ARG 104 HG3 -0.04 -0.09 0.01 -0.04 1.67 1.50 3kcvG1 ARG 104 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.12 3kcvG1 ARG 104 HD3 -0.04 0.00 0.05 -0.04 3.22 3.20 3kcvG1 ILE 105 H -0.11 -0.02 -0.56 -0.55 8.25 7.00 3kcvG1 ILE 105 HA -0.03 -0.02 0.52 -0.75 4.18 3.89 3kcvG1 ILE 105 HB -0.06 -0.09 0.13 -0.04 1.89 1.83 3kcvG1 ILE 105 HG12 -0.05 0.01 -0.12 -0.04 1.49 1.29 3kcvG1 ILE 105 HG13 -0.03 -0.05 0.00 -0.04 1.21 1.09 3kcvG1 ILE 105 HG23 -0.10 0.07 0.00 -0.04 0.93 0.86 3kcvG1 ILE 105 HD13 -0.02 0.03 0.02 -0.04 0.88 0.87 3kcvG1 THR 106 H 0.02 0.12 0.27 -0.55 8.28 8.14 3kcvG1 THR 106 HA 0.12 0.18 0.40 -0.75 4.39 4.33 3kcvG1 THR 106 HB 0.07 0.18 0.15 -0.04 4.32 4.67 3kcvG1 THR 106 HG23 0.02 -0.07 0.03 -0.04 1.22 1.16 3kcvG1 TRP 107 H 0.16 0.16 0.16 -0.55 7.97 7.91 3kcvG1 TRP 107 HA -0.09 0.16 0.36 -0.75 4.62 4.30 3kcvG1 TRP 107 HB2 -0.15 0.02 0.19 -0.04 3.23 3.25 3kcvG1 TRP 107 HB3 -0.12 -0.00 0.03 -0.04 3.23 3.10 3kcvG1 TRP 107 HD1 -0.10 -0.05 -0.03 -0.04 7.22 7.00 3kcvG1 TRP 107 HE1 0.04 -0.02 -0.04 -0.04 10.20 10.14 3kcvG1 TRP 107 HE3 -0.40 -0.03 0.04 -0.04 7.59 7.16 3kcvG1 TRP 107 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 3kcvG1 TRP 107 HZ3 -0.40 0.05 -0.01 -0.04 7.13 6.72 3kcvG1 TRP 107 HH2 0.06 0.03 -0.02 -0.04 7.19 7.22 3kcvG1 GLY 108 H 0.10 0.15 0.04 -0.55 8.43 8.17 3kcvG1 GLY 108 HA2 -0.03 0.05 0.37 -0.51 4.01 3.89 3kcvG1 GLY 108 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 3kcvG1 GLN 109 H -0.00 0.04 -0.31 -0.55 8.47 7.66 3kcvG1 GLN 109 HA -0.04 0.07 0.47 -0.75 4.36 4.10 3kcvG1 GLN 109 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 3kcvG1 GLN 109 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.99 3kcvG1 GLN 109 HG2 -0.03 0.07 -0.26 -0.04 2.40 2.14 3kcvG1 GLN 109 HG3 -0.02 0.00 0.02 -0.04 2.39 2.35 3kcvG1 GLN 109 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 3kcvG1 GLN 109 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.62 3kcvG1 LEU 110 H -0.07 0.36 -0.31 -0.55 8.37 7.80 3kcvG1 LEU 110 HA -0.11 0.04 0.47 -0.75 4.35 4.00 3kcvG1 LEU 110 HB2 -0.14 0.18 0.23 -0.04 1.64 1.86 3kcvG1 LEU 110 HB3 -0.19 -0.14 -0.07 -0.04 1.64 1.20 3kcvG1 LEU 110 HG -0.11 0.09 -0.18 -0.04 1.64 1.39 3kcvG1 LEU 110 HD13 -0.36 -0.05 -0.18 -0.04 0.93 0.30 3kcvG1 LEU 110 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.64 3kcvG1 ALA 111 H -0.24 0.36 -0.14 -0.55 8.40 7.84 3kcvG1 ALA 111 HA -1.26 -0.00 0.31 -0.75 4.34 2.63 3kcvG1 ALA 111 HB3 -0.39 -0.01 0.07 -0.04 1.41 1.03 3kcvG1 LYS 112 H -0.15 0.48 -0.13 -0.55 8.42 8.06 3kcvG1 LYS 112 HA -0.06 -0.08 0.30 -0.75 4.32 3.73 3kcvG1 LYS 112 HB2 -0.03 -0.04 0.15 -0.04 1.87 1.91 3kcvG1 LYS 112 HB3 -0.05 -0.00 0.12 -0.04 1.79 1.82 3kcvG1 LYS 112 HG2 -0.07 0.17 0.11 -0.04 1.46 1.63 3kcvG1 LYS 112 HG3 -0.04 0.02 0.12 -0.04 1.46 1.52 3kcvG1 LYS 112 HD2 -0.02 0.03 0.06 -0.04 1.69 1.72 3kcvG1 LYS 112 HD3 -0.02 -0.05 0.06 -0.04 1.68 1.62 3kcvG1 LYS 112 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 3kcvG1 LYS 112 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 3kcvG1 ASN 113 H 0.02 0.20 0.57 -0.55 8.53 8.77 3kcvG1 ASN 113 HA 0.10 0.02 0.58 -0.75 4.76 4.71 3kcvG1 ASN 113 HB2 0.02 0.28 -0.74 -0.04 2.88 2.41 3kcvG1 ASN 113 HB3 0.11 0.03 -0.26 -0.04 2.79 2.63 3kcvG1 ASN 113 HD21 0.14 -0.05 -0.11 -0.04 7.03 6.97 3kcvG1 ASN 113 HD22 0.16 0.04 -0.15 -0.04 7.74 7.75 3kcvG1 TRP 114 H 0.19 0.57 0.33 -0.55 7.97 8.51 3kcvG1 TRP 114 HA 0.29 0.00 0.45 -0.75 4.62 4.61 3kcvG1 TRP 114 HB2 0.17 0.07 0.23 -0.04 3.23 3.66 3kcvG1 TRP 114 HB3 0.41 -0.01 0.04 -0.04 3.23 3.64 3kcvG1 TRP 114 HD1 0.17 -0.06 -0.03 -0.04 7.22 7.26 3kcvG1 TRP 114 HE1 0.01 0.02 -0.02 -0.04 10.20 10.17 3kcvG1 TRP 114 HE3 0.19 -0.01 0.03 -0.04 7.59 7.75 3kcvG1 TRP 114 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.39 3kcvG1 TRP 114 HZ3 0.08 0.01 -0.01 -0.04 7.13 7.17 3kcvG1 TRP 114 HH2 0.08 0.03 -0.03 -0.04 7.19 7.22 3kcvG1 LEU 115 H 0.27 0.11 -0.15 -0.55 8.37 8.06 3kcvG1 LEU 115 HA 0.18 0.07 0.35 -0.75 4.35 4.20 3kcvG1 LEU 115 HB2 0.11 0.04 0.07 -0.04 1.64 1.82 3kcvG1 LEU 115 HB3 0.12 -0.04 0.04 -0.04 1.64 1.71 3kcvG1 LEU 115 HG 0.11 0.02 -0.46 -0.04 1.64 1.27 3kcvG1 LEU 115 HD13 0.11 0.01 -0.00 -0.04 0.93 1.00 3kcvG1 LEU 115 HD23 0.00 0.02 -0.06 -0.04 0.89 0.80 3kcvG1 ASN 116 H 0.20 0.10 -0.25 -0.55 8.53 8.03 3kcvG1 ASN 116 HA 0.26 0.05 0.41 -0.75 4.76 4.72 3kcvG1 ASN 116 HB2 0.11 -0.02 0.10 -0.04 2.88 3.03 3kcvG1 ASN 116 HB3 0.20 0.15 0.15 -0.04 2.79 3.24 3kcvG1 ASN 116 HD21 0.05 0.08 0.02 -0.04 7.03 7.15 3kcvG1 ASN 116 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.70 3kcvG1 VAL 117 H 0.32 0.59 -0.07 -0.55 8.24 8.53 3kcvG1 VAL 117 HA 0.21 0.08 0.39 -0.75 4.13 4.06 3kcvG1 VAL 117 HB 0.42 -0.04 0.19 -0.04 2.12 2.65 3kcvG1 VAL 117 HG13 0.23 -0.02 -0.26 -0.04 0.97 0.89 3kcvG1 VAL 117 HG23 0.30 0.07 -0.11 -0.04 0.95 1.17 3kcvG1 TYR 118 H 0.37 0.56 0.12 -0.55 8.29 8.78 3kcvG1 TYR 118 HA -0.04 -0.09 0.48 -0.75 4.56 4.16 3kcvG1 TYR 118 HB2 -0.30 0.05 0.16 -0.04 3.06 2.92 3kcvG1 TYR 118 HB3 -0.01 0.13 0.11 -0.04 2.98 3.18 3kcvG1 TYR 118 HD2 -0.65 -0.01 -0.03 -0.04 7.15 6.41 3kcvG1 TYR 118 HE2 -0.24 -0.02 -0.03 -0.04 6.85 6.52 3kcvG1 PHE 119 H 0.42 0.50 -0.33 -0.55 8.34 8.37 3kcvG1 PHE 119 HA 0.04 -0.00 0.51 -0.75 4.62 4.42 3kcvG1 PHE 119 HB2 0.21 0.10 0.13 -0.04 3.15 3.55 3kcvG1 PHE 119 HB3 0.39 0.08 0.12 -0.04 3.06 3.61 3kcvG1 PHE 119 HD2 0.44 0.01 -0.14 -0.04 7.28 7.56 3kcvG1 PHE 119 HE2 0.14 0.00 -0.02 -0.04 7.38 7.46 3kcvG1 PHE 119 HZ 0.07 0.01 -0.01 -0.04 7.32 7.35 3kcvG1 GLY 120 H 0.22 0.59 0.04 -0.55 8.43 8.72 3kcvG1 GLY 120 HA2 -1.27 -0.02 0.56 -0.51 4.01 2.77 3kcvG1 GLY 120 HA3 -0.72 0.13 0.41 -0.51 4.01 3.31 3kcvG1 ASN 121 H -0.07 0.66 -0.14 -0.55 8.53 8.42 3kcvG1 ASN 121 HA -0.10 0.20 0.45 -0.75 4.76 4.56 3kcvG1 ASN 121 HB2 -0.14 0.22 0.26 -0.04 2.88 3.19 3kcvG1 ASN 121 HB3 -0.06 -0.08 0.05 -0.04 2.79 2.67 3kcvG1 ASN 121 HD21 0.03 0.42 0.33 -0.04 7.03 7.77 3kcvG1 ASN 121 HD22 -0.05 0.36 0.21 -0.04 7.74 8.21 3kcvG1 LEU 122 H -0.24 0.56 0.02 -0.55 8.37 8.16 3kcvG1 LEU 122 HA -0.11 -0.01 0.42 -0.75 4.35 3.89 3kcvG1 LEU 122 HB2 -0.29 -0.03 0.15 -0.04 1.64 1.43 3kcvG1 LEU 122 HB3 -0.39 0.11 0.24 -0.04 1.64 1.56 3kcvG1 LEU 122 HG -0.22 0.02 -0.45 -0.04 1.64 0.95 3kcvG1 LEU 122 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 3kcvG1 LEU 122 HD23 -0.43 -0.00 0.00 -0.04 0.89 0.42 3kcvG1 VAL 123 H -0.25 0.63 -0.14 -0.55 8.24 7.92 3kcvG1 VAL 123 HA -0.09 -0.03 0.45 -0.75 4.13 3.70 3kcvG1 VAL 123 HB -0.20 0.17 0.22 -0.04 2.12 2.27 3kcvG1 VAL 123 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 3kcvG1 VAL 123 HG23 0.10 0.10 0.09 -0.04 0.95 1.19 3kcvG1 GLY 124 H -0.13 0.62 -0.03 -0.55 8.43 8.35 3kcvG1 GLY 124 HA2 -0.01 -0.04 0.44 -0.51 4.01 3.90 3kcvG1 GLY 124 HA3 -0.07 0.18 0.47 -0.51 4.01 4.09 3kcvG1 ALA 125 H -0.01 0.55 -0.10 -0.55 8.40 8.30 3kcvG1 ALA 125 HA 0.17 0.05 0.40 -0.75 4.34 4.21 3kcvG1 ALA 125 HB3 0.12 0.02 -0.09 -0.04 1.41 1.42 3kcvG1 LEU 126 H 0.03 0.75 0.07 -0.55 8.37 8.67 3kcvG1 LEU 126 HA 0.05 0.01 0.42 -0.75 4.35 4.08 3kcvG1 LEU 126 HB2 -0.00 0.08 0.14 -0.04 1.64 1.81 3kcvG1 LEU 126 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 3kcvG1 LEU 126 HG -0.02 0.19 0.14 -0.04 1.64 1.91 3kcvG1 LEU 126 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.83 3kcvG1 LEU 126 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.85 3kcvG1 LEU 127 H 0.07 0.65 -0.18 -0.55 8.37 8.37 3kcvG1 LEU 127 HA 0.07 -0.03 0.48 -0.75 4.35 4.12 3kcvG1 LEU 127 HB2 0.10 0.23 0.21 -0.04 1.64 2.14 3kcvG1 LEU 127 HB3 0.13 -0.08 -0.02 -0.04 1.64 1.64 3kcvG1 LEU 127 HG 0.04 0.15 0.03 -0.04 1.64 1.82 3kcvG1 LEU 127 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 3kcvG1 LEU 127 HD23 0.06 -0.03 0.04 -0.04 0.89 0.92 3kcvG1 PHE 128 H 0.30 0.50 -0.27 -0.55 8.34 8.31 3kcvG1 PHE 128 HA 0.09 -0.04 0.43 -0.75 4.62 4.35 3kcvG1 PHE 128 HB2 0.05 0.18 0.20 -0.04 3.15 3.53 3kcvG1 PHE 128 HB3 0.11 0.03 0.11 -0.04 3.06 3.27 3kcvG1 PHE 128 HD2 -0.23 -0.01 -0.06 -0.04 7.28 6.94 3kcvG1 PHE 128 HE2 -0.05 -0.00 -0.10 -0.04 7.38 7.18 3kcvG1 PHE 128 HZ -0.02 0.01 -0.03 -0.04 7.32 7.23 3kcvG1 VAL 129 H 0.35 0.66 0.05 -0.55 8.24 8.76 3kcvG1 VAL 129 HA 0.25 -0.02 0.49 -0.75 4.13 4.09 3kcvG1 VAL 129 HB 0.00 0.11 0.12 -0.04 2.12 2.31 3kcvG1 VAL 129 HG13 -0.20 -0.04 -0.18 -0.04 0.97 0.52 3kcvG1 VAL 129 HG23 -0.04 0.12 0.05 -0.04 0.95 1.04 3kcvG1 LEU 130 H 0.08 0.56 -0.29 -0.55 8.37 8.17 3kcvG1 LEU 130 HA 0.06 0.00 0.38 -0.75 4.35 4.04 3kcvG1 LEU 130 HB2 0.02 0.05 0.15 -0.04 1.64 1.81 3kcvG1 LEU 130 HB3 0.05 0.21 0.26 -0.04 1.64 2.12 3kcvG1 LEU 130 HG 0.05 -0.05 -0.20 -0.04 1.64 1.40 3kcvG1 LEU 130 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 3kcvG1 LEU 130 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 3kcvG1 LEU 131 H 0.01 0.57 0.11 -0.55 8.37 8.52 3kcvG1 LEU 131 HA -0.04 0.01 0.45 -0.75 4.35 4.01 3kcvG1 LEU 131 HB2 -0.02 0.04 0.13 -0.04 1.64 1.74 3kcvG1 LEU 131 HB3 -0.31 0.06 0.16 -0.04 1.64 1.52 3kcvG1 LEU 131 HG -0.22 -0.01 -0.21 -0.04 1.64 1.16 3kcvG1 LEU 131 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 3kcvG1 LEU 131 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 3kcvG1 MET 132 H -0.13 0.70 -0.24 -0.55 8.47 8.25 3kcvG1 MET 132 HA -0.14 -0.03 0.39 -0.75 4.52 3.99 3kcvG1 MET 132 HB2 0.16 0.19 0.17 -0.04 2.15 2.63 3kcvG1 MET 132 HB3 0.20 -0.10 -0.04 -0.04 2.03 2.05 3kcvG1 MET 132 HG2 -0.72 0.08 0.03 -0.04 2.63 1.98 3kcvG1 MET 132 HG3 0.15 -0.04 -0.06 -0.04 2.56 2.57 3kcvG1 MET 132 HE3 0.22 -0.02 -0.05 -0.04 2.10 2.21 3kcvG1 TRP 133 H 0.19 0.75 -0.01 -0.55 7.97 8.36 3kcvG1 TRP 133 HA -0.09 -0.09 0.50 -0.75 4.62 4.19 3kcvG1 TRP 133 HB2 -0.16 -0.01 0.12 -0.04 3.23 3.14 3kcvG1 TRP 133 HB3 -0.13 0.14 0.17 -0.04 3.23 3.36 3kcvG1 TRP 133 HD1 -0.16 0.02 -0.13 -0.04 7.22 6.91 3kcvG1 TRP 133 HE1 -0.07 0.00 -0.05 -0.04 10.20 10.03 3kcvG1 TRP 133 HE3 -0.32 -0.02 -0.01 -0.04 7.59 7.20 3kcvG1 TRP 133 HZ2 -0.05 0.15 -0.11 -0.04 7.44 7.38 3kcvG1 TRP 133 HZ3 -1.41 -0.06 -0.02 -0.04 7.13 5.61 3kcvG1 TRP 133 HH2 -0.78 -0.05 -0.25 -0.04 7.19 6.06 3kcvG1 LEU 134 H -0.01 0.47 -0.45 -0.55 8.37 7.83 3kcvG1 LEU 134 HA -0.27 0.02 0.36 -0.75 4.35 3.71 3kcvG1 LEU 134 HB2 -0.05 0.16 0.22 -0.04 1.64 1.93 3kcvG1 LEU 134 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.44 3kcvG1 LEU 134 HG 0.06 -0.03 -0.03 -0.04 1.64 1.61 3kcvG1 LEU 134 HD13 0.03 0.01 -0.21 -0.04 0.93 0.72 3kcvG1 LEU 134 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 3kcvG1 SER 135 H -0.15 0.42 -0.06 -0.55 8.46 8.12 3kcvG1 SER 135 HA -0.15 0.05 0.41 -0.75 4.49 4.05 3kcvG1 SER 135 HB2 -0.17 -0.05 0.08 -0.04 3.95 3.77 3kcvG1 SER 135 HB3 -0.15 0.03 0.11 -0.04 3.93 3.88 3kcvG1 GLY 136 H -0.32 0.34 -0.62 -0.55 8.43 7.28 3kcvG1 GLY 136 HA2 -0.29 0.05 0.28 -0.51 4.01 3.54 3kcvG1 GLY 136 HA3 -0.25 0.11 0.53 -0.51 4.01 3.89 3kcvG1 GLU 137 H -0.24 0.30 -0.06 -0.55 8.60 8.06 3kcvG1 GLU 137 HA -0.42 0.12 0.33 -0.75 4.29 3.57 3kcvG1 GLU 137 HB2 -0.40 0.06 -0.02 -0.04 2.09 1.69 3kcvG1 GLU 137 HB3 -0.41 0.11 0.06 -0.04 1.99 1.71 3kcvG1 GLU 137 HG2 -1.13 0.03 -0.08 -0.04 2.34 1.12 3kcvG1 GLU 137 HG3 -1.93 -0.08 -0.10 -0.04 2.34 0.19 3kcvG1 TYR 138 H 0.08 0.17 -0.21 -0.55 8.29 7.78 3kcvG1 TYR 138 HA 0.42 0.07 0.26 -0.75 4.56 4.56 3kcvG1 TYR 138 HB2 -0.05 -0.01 0.11 -0.04 3.06 3.08 3kcvG1 TYR 138 HB3 0.12 0.06 0.06 -0.04 2.98 3.17 3kcvG1 TYR 138 HD2 -0.95 -0.04 -0.08 -0.04 7.15 6.04 3kcvG1 TYR 138 HE2 -0.63 0.01 0.01 -0.04 6.85 6.20 3kcvG1 MET 139 H -0.50 0.29 -0.67 -0.55 8.47 7.04 3kcvG1 MET 139 HA -0.15 0.09 0.66 -0.75 4.52 4.37 3kcvG1 MET 139 HB2 -0.38 0.23 0.03 -0.04 2.15 1.98 3kcvG1 MET 139 HB3 -0.22 -0.05 0.06 -0.04 2.03 1.78 3kcvG1 MET 139 HG2 -1.46 -0.04 -0.12 -0.04 2.63 0.97 3kcvG1 MET 139 HG3 -0.44 0.04 -0.01 -0.04 2.56 2.10 3kcvG1 MET 139 HE3 -0.05 0.00 -0.10 -0.04 2.10 1.91 3kcvG1 THR 140 H -0.23 0.64 -0.23 -0.55 8.28 7.91 3kcvG1 THR 140 HA -0.13 0.02 0.33 -0.75 4.39 3.84 3kcvG1 THR 140 HB -0.59 0.07 0.10 -0.04 4.32 3.86 3kcvG1 THR 140 HG23 -0.11 -0.00 -0.04 -0.04 1.22 1.03 3kcvG1 ALA 141 H -0.01 0.16 0.19 -0.55 8.40 8.19 3kcvG1 ALA 141 HA 0.03 0.08 0.34 -0.75 4.34 4.05 3kcvG1 ALA 141 HB3 0.14 0.04 -0.02 -0.04 1.41 1.53 3kcvG1 ASN 142 H -0.00 0.13 -0.03 -0.55 8.53 8.08 3kcvG1 ASN 142 HA -0.01 0.04 0.33 -0.75 4.76 4.36 3kcvG1 ASN 142 HB2 0.01 0.12 -0.17 -0.04 2.88 2.80 3kcvG1 ASN 142 HB3 0.00 0.07 0.24 -0.04 2.79 3.06 3kcvG1 ASN 142 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.97 3kcvG1 ASN 142 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 3kcvG1 GLY 143 H 0.05 0.44 -0.31 -0.55 8.43 8.06 3kcvG1 GLY 143 HA2 0.29 -0.00 0.34 -0.51 4.01 4.13 3kcvG1 GLY 143 HA3 -0.04 0.18 0.52 -0.51 4.01 4.17 3kcvG1 GLN 144 H 0.10 0.48 -0.62 -0.55 8.47 7.88 3kcvG1 GLN 144 HA 0.07 0.06 0.15 -0.75 4.36 3.87 3kcvG1 GLN 144 HB2 0.08 0.13 0.10 -0.04 2.15 2.42 3kcvG1 GLN 144 HB3 0.05 -0.13 0.07 -0.04 2.02 1.97 3kcvG1 GLN 144 HG2 0.03 0.21 0.01 -0.04 2.40 2.61 3kcvG1 GLN 144 HG3 0.03 -0.05 0.05 -0.04 2.39 2.38 3kcvG1 GLN 144 HE21 -0.00 0.09 0.08 -0.04 6.97 7.10 3kcvG1 GLN 144 HE22 -0.01 0.19 0.03 -0.04 7.69 7.86 3kcvG1 TRP 145 H 0.32 0.46 -0.28 -0.55 7.97 7.93 3kcvG1 TRP 145 HA 0.04 0.07 0.45 -0.75 4.62 4.43 3kcvG1 TRP 145 HB2 0.02 0.02 -0.17 -0.04 3.23 3.06 3kcvG1 TRP 145 HB3 0.04 -0.00 -0.06 -0.04 3.23 3.17 3kcvG1 TRP 145 HD1 0.03 0.06 -0.12 -0.04 7.22 7.15 3kcvG1 TRP 145 HE1 0.07 0.02 -0.14 -0.04 10.20 10.10 3kcvG1 TRP 145 HE3 0.08 0.02 -0.50 -0.04 7.59 7.14 3kcvG1 TRP 145 HZ2 0.12 0.02 -0.05 -0.04 7.44 7.50 3kcvG1 TRP 145 HZ3 0.10 -0.02 -0.20 -0.04 7.13 6.96 3kcvG1 TRP 145 HH2 0.16 -0.00 -0.12 -0.04 7.19 7.19 3kcvG1 GLY 146 H 0.54 0.42 -0.10 -0.55 8.43 8.75 3kcvG1 GLY 146 HA2 0.38 -0.05 0.47 -0.51 4.01 4.31 3kcvG1 GLY 146 HA3 0.37 0.15 0.37 -0.51 4.01 4.39 3kcvG1 LEU 147 H 0.33 0.52 -0.31 -0.55 8.37 8.37 3kcvG1 LEU 147 HA 0.18 0.00 0.41 -0.75 4.35 4.19 3kcvG1 LEU 147 HB2 0.03 0.15 0.00 -0.04 1.64 1.78 3kcvG1 LEU 147 HB3 0.07 0.15 0.10 -0.04 1.64 1.92 3kcvG1 LEU 147 HG 0.09 -0.04 -0.14 -0.04 1.64 1.50 3kcvG1 LEU 147 HD13 0.21 -0.03 -0.05 -0.04 0.93 1.02 3kcvG1 LEU 147 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3kcvG1 ASN 148 H -0.01 0.60 -0.14 -0.55 8.53 8.44 3kcvG1 ASN 148 HA -0.07 -0.02 0.44 -0.75 4.76 4.36 3kcvG1 ASN 148 HB2 -0.15 0.11 0.20 -0.04 2.88 3.00 3kcvG1 ASN 148 HB3 -0.41 0.11 0.14 -0.04 2.79 2.60 3kcvG1 ASN 148 HD21 -0.29 -0.01 -0.13 -0.04 7.03 6.55 3kcvG1 ASN 148 HD22 -0.27 0.08 -0.02 -0.04 7.74 7.49 3kcvG1 VAL 149 H -0.28 0.49 -0.16 -0.55 8.24 7.75 3kcvG1 VAL 149 HA -0.26 -0.01 0.41 -0.75 4.13 3.51 3kcvG1 VAL 149 HB -0.10 0.14 0.13 -0.04 2.12 2.24 3kcvG1 VAL 149 HG13 -0.16 0.00 -0.31 -0.04 0.97 0.47 3kcvG1 VAL 149 HG23 -0.42 0.01 -0.03 -0.04 0.95 0.46 3kcvG1 LEU 150 H -0.10 0.58 -0.20 -0.55 8.37 8.11 3kcvG1 LEU 150 HA -0.24 -0.04 0.40 -0.75 4.35 3.71 3kcvG1 LEU 150 HB2 -0.26 0.18 0.19 -0.04 1.64 1.71 3kcvG1 LEU 150 HB3 -1.12 -0.06 -0.03 -0.04 1.64 0.39 3kcvG1 LEU 150 HG -0.06 0.05 0.05 -0.04 1.64 1.64 3kcvG1 LEU 150 HD13 0.25 -0.02 -0.16 -0.04 0.93 0.96 3kcvG1 LEU 150 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.75 3kcvG1 GLN 151 H -0.11 0.62 -0.13 -0.55 8.47 8.30 3kcvG1 GLN 151 HA 0.10 0.01 0.30 -0.75 4.36 4.01 3kcvG1 GLN 151 HB2 0.02 0.07 0.13 -0.04 2.15 2.32 3kcvG1 GLN 151 HB3 0.11 -0.05 0.01 -0.04 2.02 2.05 3kcvG1 GLN 151 HG2 0.31 -0.04 -0.01 -0.04 2.40 2.61 3kcvG1 GLN 151 HG3 0.09 0.20 0.02 -0.04 2.39 2.67 3kcvG1 GLN 151 HE21 0.08 -0.02 -0.03 -0.04 6.97 6.95 3kcvG1 GLN 151 HE22 0.10 -0.01 -0.03 -0.04 7.69 7.71 3kcvG1 THR 152 H -0.07 0.62 -0.11 -0.55 8.28 8.17 3kcvG1 THR 152 HA 0.02 0.04 0.44 -0.75 4.39 4.14 3kcvG1 THR 152 HB -0.17 0.01 0.02 -0.04 4.32 4.14 3kcvG1 THR 152 HG23 -0.08 -0.02 -0.05 -0.04 1.22 1.03 3kcvG1 ALA 153 H -0.12 0.71 -0.03 -0.55 8.40 8.41 3kcvG1 ALA 153 HA -0.10 -0.08 0.31 -0.75 4.34 3.72 3kcvG1 ALA 153 HB3 -0.14 0.04 0.18 -0.04 1.41 1.45 3kcvG1 ASP 154 H 0.00 0.57 -0.31 -0.55 8.40 8.11 3kcvG1 ASP 154 HA 0.09 -0.01 0.25 -0.75 4.63 4.21 3kcvG1 ASP 154 HB2 0.20 -0.06 0.04 -0.04 2.71 2.85 3kcvG1 ASP 154 HB3 0.19 0.17 0.11 -0.04 2.70 3.14 3kcvG1 HIS 155 H 0.19 0.47 -0.15 -0.55 8.41 8.37 3kcvG1 HIS 155 HA 0.12 0.01 0.45 -0.75 4.63 4.45 3kcvG1 HIS 155 HB2 0.06 0.06 0.14 -0.04 3.26 3.48 3kcvG1 HIS 155 HB3 0.04 0.09 0.16 -0.04 3.20 3.45 3kcvG1 HIS 155 HD2 0.07 -0.01 -0.01 -0.04 6.97 6.97 3kcvG1 HIS 155 HE1 0.17 -0.02 -0.09 -0.04 7.75 7.77 3kcvG1 LYS 156 H 0.13 0.48 -0.34 -0.55 8.42 8.14 3kcvG1 LYS 156 HA 0.21 0.02 0.24 -0.75 4.32 4.04 3kcvG1 LYS 156 HB2 0.09 0.18 0.05 -0.04 1.87 2.15 3kcvG1 LYS 156 HB3 0.17 -0.14 0.03 -0.04 1.79 1.82 3kcvG1 LYS 156 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.45 3kcvG1 LYS 156 HG3 0.01 0.34 0.01 -0.04 1.46 1.78 3kcvG1 LYS 156 HD2 0.09 -0.08 -0.07 -0.04 1.69 1.59 3kcvG1 LYS 156 HD3 0.18 -0.10 -0.04 -0.04 1.68 1.68 3kcvG1 LYS 156 HE2 0.02 0.02 -0.09 -0.04 2.99 2.91 3kcvG1 LYS 156 HE3 0.34 -0.13 -0.07 -0.04 2.99 3.09 3kcvG1 VAL 157 H 0.03 0.39 -0.71 -0.55 8.24 7.40 3kcvG1 VAL 157 HA 0.05 0.18 0.74 -0.75 4.13 4.35 3kcvG1 VAL 157 HB 0.01 -0.07 0.05 -0.04 2.12 2.07 3kcvG1 VAL 157 HG13 0.13 -0.01 -0.19 -0.04 0.97 0.86 3kcvG1 VAL 157 HG23 -0.11 0.07 -0.09 -0.04 0.95 0.77 3kcvG1 HIS 158 H -0.16 0.51 -0.27 -0.55 8.41 7.95 3kcvG1 HIS 158 HA -0.11 0.16 0.90 -0.75 4.63 4.83 3kcvG1 HIS 158 HB2 -0.29 0.16 0.17 -0.04 3.26 3.26 3kcvG1 HIS 158 HB3 -0.20 -0.08 0.23 -0.04 3.20 3.10 3kcvG1 HIS 158 HD2 -0.31 -0.04 0.01 -0.04 6.97 6.58 3kcvG1 HIS 158 HE1 -0.13 -0.07 -0.08 -0.04 7.75 7.43 3kcvG1 HIS 159 H 0.07 0.30 -0.30 -0.55 8.41 7.94 3kcvG1 HIS 159 HA 0.07 0.12 0.80 -0.75 4.63 4.87 3kcvG1 HIS 159 HB2 0.07 0.16 0.06 -0.04 3.26 3.51 3kcvG1 HIS 159 HB3 0.06 -0.13 -0.09 -0.04 3.20 2.99 3kcvG1 HIS 159 HD2 0.12 0.14 0.04 -0.04 6.97 7.23 3kcvG1 HIS 159 HE1 0.27 0.02 -0.07 -0.04 7.75 7.92 3kcvG1 THR 160 H 0.16 0.13 0.18 -0.55 8.28 8.21 3kcvG1 THR 160 HA 0.13 0.16 0.57 -0.75 4.39 4.50 3kcvG1 THR 160 HB 0.10 0.05 0.15 -0.04 4.32 4.57 3kcvG1 THR 160 HG23 0.08 0.05 0.11 -0.04 1.22 1.43 3kcvG1 PHE 161 H 0.24 0.20 0.21 -0.55 8.34 8.43 3kcvG1 PHE 161 HA 0.04 0.15 0.29 -0.75 4.62 4.35 3kcvG1 PHE 161 HB2 0.03 0.08 0.19 -0.04 3.15 3.41 3kcvG1 PHE 161 HB3 0.02 -0.06 0.13 -0.04 3.06 3.11 3kcvG1 PHE 161 HD2 0.01 0.05 -0.03 -0.04 7.28 7.27 3kcvG1 PHE 161 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 3kcvG1 PHE 161 HZ -0.00 -0.00 -0.05 -0.04 7.32 7.22 3kcvG1 ILE 162 H 0.16 0.06 -0.27 -0.55 8.25 7.66 3kcvG1 ILE 162 HA 0.01 0.07 0.36 -0.75 4.18 3.87 3kcvG1 ILE 162 HB 0.07 -0.05 0.08 -0.04 1.89 1.95 3kcvG1 ILE 162 HG12 0.07 0.03 0.04 -0.04 1.49 1.58 3kcvG1 ILE 162 HG13 0.14 -0.03 0.03 -0.04 1.21 1.31 3kcvG1 ILE 162 HG23 0.02 0.02 -0.19 -0.04 0.93 0.73 3kcvG1 ILE 162 HD13 0.05 0.02 0.01 -0.04 0.88 0.92 3kcvG1 GLU 163 H 0.03 0.08 -0.10 -0.55 8.60 8.06 3kcvG1 GLU 163 HA -0.03 0.04 0.41 -0.75 4.29 3.96 3kcvG1 GLU 163 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 3kcvG1 GLU 163 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 3kcvG1 GLU 163 HG2 0.04 0.04 0.08 -0.04 2.34 2.45 3kcvG1 GLU 163 HG3 0.06 -0.11 0.14 -0.04 2.34 2.39 3kcvG1 ALA 164 H -0.06 0.61 -0.22 -0.55 8.40 8.19 3kcvG1 ALA 164 HA -0.22 0.03 0.29 -0.75 4.34 3.68 3kcvG1 ALA 164 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 3kcvG1 VAL 165 H -0.21 0.45 -0.38 -0.55 8.24 7.55 3kcvG1 VAL 165 HA -0.19 0.15 0.60 -0.75 4.13 3.93 3kcvG1 VAL 165 HB -0.18 0.13 0.23 -0.04 2.12 2.27 3kcvG1 VAL 165 HG13 -0.10 -0.03 -0.09 -0.04 0.97 0.71 3kcvG1 VAL 165 HG23 -0.54 0.06 0.08 -0.04 0.95 0.51 3kcvG1 CYS 166 H -0.10 0.66 0.11 -0.55 8.50 8.63 3kcvG1 CYS 166 HA -0.09 -0.01 0.55 -0.75 4.58 4.27 3kcvG1 CYS 166 HB2 -0.05 0.14 0.20 -0.04 2.97 3.22 3kcvG1 CYS 166 HB3 -0.06 -0.04 0.11 -0.04 2.97 2.94 3kcvG1 LEU 167 H -0.10 0.45 -0.33 -0.55 8.37 7.84 3kcvG1 LEU 167 HA -0.05 0.07 0.70 -0.75 4.35 4.31 3kcvG1 LEU 167 HB2 -0.08 0.12 0.10 -0.04 1.64 1.74 3kcvG1 LEU 167 HB3 0.08 -0.11 0.14 -0.04 1.64 1.71 3kcvG1 LEU 167 HG -0.10 0.23 -0.03 -0.04 1.64 1.70 3kcvG1 LEU 167 HD13 -0.40 0.01 -0.10 -0.04 0.93 0.39 3kcvG1 LEU 167 HD23 0.16 0.02 -0.07 -0.04 0.89 0.96 3kcvG1 GLY 168 H -0.10 0.46 -0.04 -0.55 8.43 8.20 3kcvG1 GLY 168 HA2 -0.08 0.25 0.74 -0.51 4.01 4.41 3kcvG1 GLY 168 HA3 -0.10 0.04 0.50 -0.51 4.01 3.95 3kcvG1 ILE 169 H -0.13 0.56 -0.14 -0.55 8.25 8.00 3kcvG1 ILE 169 HA -0.13 0.16 0.38 -0.75 4.18 3.83 3kcvG1 ILE 169 HB -0.12 0.06 0.22 -0.04 1.89 2.01 3kcvG1 ILE 169 HG12 -0.08 -0.04 -0.06 -0.04 1.49 1.27 3kcvG1 ILE 169 HG13 -0.09 -0.01 0.11 -0.04 1.21 1.18 3kcvG1 ILE 169 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.60 3kcvG1 ILE 169 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.71 3kcvG1 LEU 170 H -0.27 0.54 -0.05 -0.55 8.37 8.04 3kcvG1 LEU 170 HA -0.37 0.02 0.39 -0.75 4.35 3.63 3kcvG1 LEU 170 HB2 -0.95 0.01 0.21 -0.04 1.64 0.87 3kcvG1 LEU 170 HB3 -2.02 -0.01 0.00 -0.04 1.64 -0.43 3kcvG1 LEU 170 HG -0.30 -0.03 0.09 -0.04 1.64 1.36 3kcvG1 LEU 170 HD13 -0.14 0.04 -0.02 -0.04 0.93 0.77 3kcvG1 LEU 170 HD23 -0.25 -0.01 0.01 -0.04 0.89 0.60 3kcvG1 ALA 171 H -0.25 0.54 -0.13 -0.55 8.40 8.01 3kcvG1 ALA 171 HA -0.15 -0.01 0.34 -0.75 4.34 3.78 3kcvG1 ALA 171 HB3 -0.10 -0.03 -0.08 -0.04 1.41 1.16 3kcvG1 ASN 172 H -0.21 0.59 -0.15 -0.55 8.53 8.21 3kcvG1 ASN 172 HA -0.17 -0.08 0.27 -0.75 4.76 4.02 3kcvG1 ASN 172 HB2 -0.22 0.14 0.25 -0.04 2.88 3.02 3kcvG1 ASN 172 HB3 -0.17 0.05 0.08 -0.04 2.79 2.71 3kcvG1 ASN 172 HD21 -0.37 -0.13 -0.06 -0.04 7.03 6.42 3kcvG1 ASN 172 HD22 -0.25 0.71 0.11 -0.04 7.74 8.27 3kcvG1 LEU 173 H -0.17 0.62 -0.08 -0.55 8.37 8.20 3kcvG1 LEU 173 HA -0.09 0.05 0.56 -0.75 4.35 4.10 3kcvG1 LEU 173 HB2 -0.13 0.13 0.17 -0.04 1.64 1.77 3kcvG1 LEU 173 HB3 -0.08 -0.07 0.01 -0.04 1.64 1.46 3kcvG1 LEU 173 HG -0.13 0.30 0.12 -0.04 1.64 1.89 3kcvG1 LEU 173 HD13 -0.10 -0.03 -0.02 -0.04 0.93 0.74 3kcvG1 LEU 173 HD23 -0.07 0.00 0.11 -0.04 0.89 0.89 3kcvG1 MET 174 H -0.12 0.56 -0.17 -0.55 8.47 8.20 3kcvG1 MET 174 HA 0.03 -0.01 0.36 -0.75 4.52 4.15 3kcvG1 MET 174 HB2 0.01 0.19 0.22 -0.04 2.15 2.53 3kcvG1 MET 174 HB3 0.18 0.03 0.02 -0.04 2.03 2.22 3kcvG1 MET 174 HG2 0.00 0.19 0.11 -0.04 2.63 2.88 3kcvG1 MET 174 HG3 0.31 -0.05 0.01 -0.04 2.56 2.79 3kcvG1 MET 174 HE3 0.13 0.02 0.08 -0.04 2.10 2.28 3kcvG1 VAL 175 H -0.17 0.49 -0.02 -0.55 8.24 8.00 3kcvG1 VAL 175 HA 0.02 0.00 0.41 -0.75 4.13 3.82 3kcvG1 VAL 175 HB -0.04 0.09 0.05 -0.04 2.12 2.17 3kcvG1 VAL 175 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.89 3kcvG1 VAL 175 HG23 -0.27 0.08 -0.05 -0.04 0.95 0.67 3kcvG1 CYS 176 H -0.05 0.55 -0.26 -0.55 8.50 8.19 3kcvG1 CYS 176 HA 0.01 0.14 0.45 -0.75 4.58 4.42 3kcvG1 CYS 176 HB2 -0.06 0.20 0.23 -0.04 2.97 3.30 3kcvG1 CYS 176 HB3 -0.05 -0.12 0.03 -0.04 2.97 2.79 3kcvG1 LEU 177 H 0.01 0.61 0.01 -0.55 8.37 8.45 3kcvG1 LEU 177 HA 0.13 -0.01 0.52 -0.75 4.35 4.24 3kcvG1 LEU 177 HB2 0.06 0.06 0.06 -0.04 1.64 1.78 3kcvG1 LEU 177 HB3 0.08 -0.04 0.07 -0.04 1.64 1.71 3kcvG1 LEU 177 HG -0.01 0.35 0.09 -0.04 1.64 2.03 3kcvG1 LEU 177 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3kcvG1 LEU 177 HD23 -0.06 -0.06 -0.02 -0.04 0.89 0.71 3kcvG1 ALA 178 H 0.07 0.58 -0.27 -0.55 8.40 8.23 3kcvG1 ALA 178 HA 0.09 0.01 0.43 -0.75 4.34 4.11 3kcvG1 ALA 178 HB3 0.08 0.04 0.17 -0.04 1.41 1.66 3kcvG1 VAL 179 H 0.07 0.62 0.05 -0.55 8.24 8.43 3kcvG1 VAL 179 HA 0.10 -0.01 0.27 -0.75 4.13 3.73 3kcvG1 VAL 179 HB 0.04 0.19 0.19 -0.04 2.12 2.49 3kcvG1 VAL 179 HG13 -0.13 -0.03 -0.19 -0.04 0.97 0.58 3kcvG1 VAL 179 HG23 0.08 -0.04 -0.00 -0.04 0.95 0.94 3kcvG1 TRP 180 H 0.21 0.56 -0.34 -0.55 7.97 7.85 3kcvG1 TRP 180 HA -0.21 -0.04 0.42 -0.75 4.62 4.03 3kcvG1 TRP 180 HB2 -0.08 0.02 0.11 -0.04 3.23 3.24 3kcvG1 TRP 180 HB3 -0.03 0.02 0.23 -0.04 3.23 3.41 3kcvG1 TRP 180 HD1 -0.00 0.00 -0.10 -0.04 7.22 7.08 3kcvG1 TRP 180 HE1 0.00 0.00 -0.07 -0.04 10.20 10.09 3kcvG1 TRP 180 HE3 -0.15 -0.08 -0.06 -0.04 7.59 7.25 3kcvG1 TRP 180 HZ2 -0.01 0.03 -0.05 -0.04 7.44 7.37 3kcvG1 TRP 180 HZ3 -0.08 -0.10 -0.72 -0.04 7.13 6.19 3kcvG1 TRP 180 HH2 -0.03 0.03 -0.07 -0.04 7.19 7.07 3kcvG1 MET 181 H 0.24 0.61 0.08 -0.55 8.47 8.85 3kcvG1 MET 181 HA -0.01 -0.02 0.29 -0.75 4.52 4.03 3kcvG1 MET 181 HB2 0.10 0.18 0.09 -0.04 2.15 2.49 3kcvG1 MET 181 HB3 0.07 -0.08 -0.03 -0.04 2.03 1.94 3kcvG1 MET 181 HG2 0.15 -0.06 0.03 -0.04 2.63 2.71 3kcvG1 MET 181 HG3 0.21 0.05 0.10 -0.04 2.56 2.88 3kcvG1 MET 181 HE3 0.09 0.07 -0.07 -0.04 2.10 2.15 3kcvG1 SER 182 H 0.09 0.37 -0.68 -0.55 8.46 7.69 3kcvG1 SER 182 HA 0.08 0.01 0.25 -0.75 4.49 4.08 3kcvG1 SER 182 HB2 0.12 -0.04 0.04 -0.04 3.95 4.03 3kcvG1 SER 182 HB3 0.28 0.30 0.14 -0.04 3.93 4.61 3kcvG1 TYR 183 H 0.11 0.68 -0.48 -0.55 8.29 8.05 3kcvG1 TYR 183 HA -0.12 -0.00 0.62 -0.75 4.56 4.30 3kcvG1 TYR 183 HB2 -0.48 0.18 0.23 -0.04 3.06 2.95 3kcvG1 TYR 183 HB3 -0.28 -0.09 0.20 -0.04 2.98 2.77 3kcvG1 TYR 183 HD2 -0.12 -0.07 -0.09 -0.04 7.15 6.83 3kcvG1 TYR 183 HE2 -0.01 -0.06 -0.01 -0.04 6.85 6.72 3kcvG1 SER 184 H -0.03 0.36 -0.33 -0.55 8.46 7.92 3kcvG1 SER 184 HA -0.06 0.09 0.40 -0.75 4.49 4.16 3kcvG1 SER 184 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.90 3kcvG1 SER 184 HB3 -0.03 -0.11 0.17 -0.04 3.93 3.91 3kcvG1 GLY 185 H -0.06 0.24 0.10 -0.55 8.43 8.16 3kcvG1 GLY 185 HA2 -0.02 -0.05 0.28 -0.51 4.01 3.70 3kcvG1 GLY 185 HA3 -0.03 0.06 0.28 -0.51 4.01 3.80 3kcvG1 ARG 186 H -0.03 0.24 0.23 -0.55 8.46 8.35 3kcvG1 ARG 186 HA -0.03 0.10 0.62 -0.75 4.34 4.27 3kcvG1 ARG 186 HB2 -0.02 0.01 0.25 -0.04 1.90 2.09 3kcvG1 ARG 186 HB3 -0.03 -0.07 0.15 -0.04 1.80 1.81 3kcvG1 ARG 186 HG2 -0.02 0.06 0.10 -0.04 1.67 1.76 3kcvG1 ARG 186 HG3 -0.02 0.00 0.08 -0.04 1.67 1.69 3kcvG1 ARG 186 HD2 -0.03 -0.00 -0.00 -0.04 3.22 3.15 3kcvG1 ARG 186 HD3 -0.02 0.03 0.03 -0.04 3.22 3.21 3kcvG1 SER 187 H -0.03 0.02 0.06 -0.55 8.46 7.97 3kcvG1 SER 187 HA -0.04 0.17 0.16 -0.75 4.49 4.03 3kcvG1 SER 187 HB2 -0.04 -0.29 0.10 -0.04 3.95 3.68 3kcvG1 SER 187 HB3 -0.05 -0.08 0.20 -0.04 3.93 3.95 3kcvG1 LEU 188 H -0.04 0.18 0.18 -0.55 8.37 8.14 3kcvG1 LEU 188 HA -0.02 0.20 0.68 -0.75 4.35 4.46 3kcvG1 LEU 188 HB2 -0.03 0.05 0.18 -0.04 1.64 1.80 3kcvG1 LEU 188 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 3kcvG1 LEU 188 HG 0.00 -0.01 -0.02 -0.04 1.64 1.57 3kcvG1 LEU 188 HD13 -0.00 0.01 0.13 -0.04 0.93 1.02 3kcvG1 LEU 188 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 3kcvG1 MET 189 H -0.07 0.08 0.01 -0.55 8.47 7.95 3kcvG1 MET 189 HA -0.20 0.09 0.43 -0.75 4.52 4.08 3kcvG1 MET 189 HB2 -0.10 -0.06 0.14 -0.04 2.15 2.09 3kcvG1 MET 189 HB3 -0.08 0.05 -0.03 -0.04 2.03 1.93 3kcvG1 MET 189 HG2 -0.15 0.03 0.03 -0.04 2.63 2.50 3kcvG1 MET 189 HG3 -0.24 0.05 -0.00 -0.04 2.56 2.33 3kcvG1 MET 189 HE3 -1.15 0.01 0.03 -0.04 2.10 0.95 3kcvG1 ASP 190 H -0.02 -0.03 -0.35 -0.55 8.40 7.45 3kcvG1 ASP 190 HA 0.04 0.09 0.24 -0.75 4.63 4.23 3kcvG1 ASP 190 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 3kcvG1 ASP 190 HB3 0.01 0.14 -0.09 -0.04 2.70 2.71 3kcvG1 LYS 191 H 0.00 0.41 -0.16 -0.55 8.42 8.11 3kcvG1 LYS 191 HA 0.01 0.20 0.41 -0.75 4.32 4.20 3kcvG1 LYS 191 HB2 -0.01 0.00 0.25 -0.04 1.87 2.07 3kcvG1 LYS 191 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 3kcvG1 LYS 191 HG2 -0.09 0.11 0.15 -0.04 1.46 1.59 3kcvG1 LYS 191 HG3 -0.06 -0.10 0.20 -0.04 1.46 1.45 3kcvG1 LYS 191 HD2 -0.07 0.12 0.05 -0.04 1.69 1.74 3kcvG1 LYS 191 HD3 -0.06 -0.07 0.05 -0.04 1.68 1.56 3kcvG1 LYS 191 HE2 -0.23 0.00 0.00 -0.04 2.99 2.72 3kcvG1 LYS 191 HE3 -0.17 0.00 0.03 -0.04 2.99 2.81 3kcvG1 ALA 192 H 0.09 0.47 -0.34 -0.55 8.40 8.07 3kcvG1 ALA 192 HA 0.07 0.13 0.62 -0.75 4.34 4.41 3kcvG1 ALA 192 HB3 0.14 -0.00 0.03 -0.04 1.41 1.53 3kcvG1 PHE 193 H 0.36 0.48 0.11 -0.55 8.34 8.73 3kcvG1 PHE 193 HA 0.01 -0.01 0.40 -0.75 4.62 4.27 3kcvG1 PHE 193 HB2 0.00 0.30 0.20 -0.04 3.15 3.61 3kcvG1 PHE 193 HB3 0.01 -0.03 0.15 -0.04 3.06 3.15 3kcvG1 PHE 193 HD2 0.00 -0.03 0.02 -0.04 7.28 7.23 3kcvG1 PHE 193 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 3kcvG1 PHE 193 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 3kcvG1 ILE 194 H 0.11 0.26 -0.84 -0.55 8.25 7.22 3kcvG1 ILE 194 HA 0.07 0.11 0.78 -0.75 4.18 4.39 3kcvG1 ILE 194 HB 0.07 0.02 -0.05 -0.04 1.89 1.89 3kcvG1 ILE 194 HG12 0.06 0.05 -0.11 -0.04 1.49 1.45 3kcvG1 ILE 194 HG13 0.06 -0.04 0.01 -0.04 1.21 1.20 3kcvG1 ILE 194 HG23 0.07 0.05 -0.26 -0.04 0.93 0.75 3kcvG1 ILE 194 HD13 0.06 -0.02 0.01 -0.04 0.88 0.88 3kcvG1 MET 195 H 0.05 0.42 0.02 -0.55 8.47 8.41 3kcvG1 MET 195 HA 0.06 0.12 0.55 -0.75 4.52 4.50 3kcvG1 MET 195 HB2 0.03 0.20 0.16 -0.04 2.15 2.49 3kcvG1 MET 195 HB3 0.04 -0.12 0.02 -0.04 2.03 1.93 3kcvG1 MET 195 HG2 0.08 -0.00 -0.16 -0.04 2.63 2.50 3kcvG1 MET 195 HG3 0.07 0.19 0.02 -0.04 2.56 2.80 3kcvG1 MET 195 HE3 0.04 0.01 -0.06 -0.04 2.10 2.04 3kcvG1 VAL 196 H -0.03 0.15 -0.33 -0.55 8.24 7.47 3kcvG1 VAL 196 HA -0.07 0.02 0.35 -0.75 4.13 3.68 3kcvG1 VAL 196 HB -0.10 0.08 0.02 -0.04 2.12 2.08 3kcvG1 VAL 196 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.68 3kcvG1 VAL 196 HG23 -0.37 0.02 0.01 -0.04 0.95 0.56 3kcvG1 LEU 197 H -0.01 0.19 -0.16 -0.55 8.37 7.85 3kcvG1 LEU 197 HA -0.00 0.01 0.34 -0.75 4.35 3.94 3kcvG1 LEU 197 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 3kcvG1 LEU 197 HB3 0.03 0.04 -0.09 -0.04 1.64 1.58 3kcvG1 LEU 197 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 3kcvG1 LEU 197 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3kcvG1 LEU 197 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 3kcvG1 PRO 198 HA 0.10 0.02 0.40 -0.51 4.44 4.45 3kcvG1 PRO 198 HB2 0.10 0.04 0.06 -0.04 2.28 2.45 3kcvG1 PRO 198 HB3 0.09 0.03 0.06 -0.04 2.02 2.16 3kcvG1 PRO 198 HG2 0.07 0.10 0.11 -0.04 2.03 2.27 3kcvG1 PRO 198 HG3 0.07 0.00 0.03 -0.04 2.03 2.10 3kcvG1 PRO 198 HD2 0.04 -0.01 -0.67 -0.04 3.68 3.00 3kcvG1 PRO 198 HD3 0.05 0.08 0.02 -0.04 3.65 3.75 3kcvG1 VAL 199 H 0.09 0.65 -0.12 -0.55 8.24 8.31 3kcvG1 VAL 199 HA 0.42 -0.00 0.43 -0.75 4.13 4.23 3kcvG1 VAL 199 HB 0.13 0.11 0.12 -0.04 2.12 2.44 3kcvG1 VAL 199 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 3kcvG1 VAL 199 HG23 0.37 -0.04 -0.02 -0.04 0.95 1.22 3kcvG1 ALA 200 H 0.02 0.70 -0.05 -0.55 8.40 8.51 3kcvG1 ALA 200 HA -0.09 0.03 0.17 -0.75 4.34 3.68 3kcvG1 ALA 200 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27 3kcvG1 MET 201 H 0.03 0.57 -0.31 -0.55 8.47 8.21 3kcvG1 MET 201 HA -0.04 0.00 0.32 -0.75 4.52 4.05 3kcvG1 MET 201 HB2 0.04 0.00 0.05 -0.04 2.15 2.20 3kcvG1 MET 201 HB3 0.11 0.13 0.10 -0.04 2.03 2.33 3kcvG1 MET 201 HG2 0.04 -0.04 -0.02 -0.04 2.63 2.56 3kcvG1 MET 201 HG3 0.08 -0.03 -0.05 -0.04 2.56 2.53 3kcvG1 MET 201 HE3 0.22 -0.01 -0.07 -0.04 2.10 2.21 3kcvG1 PHE 202 H 0.21 0.43 -0.13 -0.55 8.34 8.30 3kcvG1 PHE 202 HA 0.23 0.03 0.39 -0.75 4.62 4.51 3kcvG1 PHE 202 HB2 0.45 -0.02 0.07 -0.04 3.15 3.62 3kcvG1 PHE 202 HB3 0.16 0.14 0.16 -0.04 3.06 3.48 3kcvG1 PHE 202 HD2 0.16 -0.05 -0.09 -0.04 7.28 7.26 3kcvG1 PHE 202 HE2 0.07 -0.01 -0.17 -0.04 7.38 7.23 3kcvG1 PHE 202 HZ -0.06 -0.09 -0.09 -0.04 7.32 7.05 3kcvG1 VAL 203 H -0.68 0.60 -0.09 -0.55 8.24 7.52 3kcvG1 VAL 203 HA -0.85 0.06 0.56 -0.75 4.13 3.15 3kcvG1 VAL 203 HB -0.55 0.10 0.17 -0.04 2.12 1.80 3kcvG1 VAL 203 HG13 -0.63 0.01 -0.20 -0.04 0.97 0.11 3kcvG1 VAL 203 HG23 -1.79 -0.01 -0.01 -0.04 0.95 -0.90 3kcvG1 ALA 204 H -0.28 0.76 0.02 -0.55 8.40 8.36 3kcvG1 ALA 204 HA -0.19 0.05 0.40 -0.75 4.34 3.85 3kcvG1 ALA 204 HB3 -0.14 -0.00 -0.07 -0.04 1.41 1.15 3kcvG1 SER 205 H -0.41 0.23 -0.69 -0.55 8.46 7.04 3kcvG1 SER 205 HA -0.21 0.13 0.85 -0.75 4.49 4.50 3kcvG1 SER 205 HB2 -1.40 0.05 0.04 -0.04 3.95 2.59 3kcvG1 SER 205 HB3 -0.70 -0.09 0.09 -0.04 3.93 3.19 3kcvG1 GLY 206 H -0.32 0.46 -0.31 -0.55 8.43 7.72 3kcvG1 GLY 206 HA2 -0.16 0.07 0.33 -0.51 4.01 3.74 3kcvG1 GLY 206 HA3 -0.08 -0.00 0.40 -0.51 4.01 3.82 3kcvG1 PHE 207 H -0.21 0.49 0.02 -0.55 8.34 8.09 3kcvG1 PHE 207 HA 0.07 0.03 0.48 -0.75 4.62 4.45 3kcvG1 PHE 207 HB2 0.59 0.02 0.01 -0.04 3.15 3.73 3kcvG1 PHE 207 HB3 0.13 -0.09 0.11 -0.04 3.06 3.17 3kcvG1 PHE 207 HD2 0.17 -0.04 -0.04 -0.04 7.28 7.32 3kcvG1 PHE 207 HE2 0.06 -0.01 -0.09 -0.04 7.38 7.30 3kcvG1 PHE 207 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 3kcvG1 GLU 208 H 0.19 0.38 0.11 -0.55 8.60 8.73 3kcvG1 GLU 208 HA 0.22 0.18 0.76 -0.75 4.29 4.70 3kcvG1 GLU 208 HB2 0.05 -0.07 -0.16 -0.04 2.09 1.87 3kcvG1 GLU 208 HB3 0.11 -0.08 -0.12 -0.04 1.99 1.85 3kcvG1 GLU 208 HG2 0.10 0.07 -0.11 -0.04 2.34 2.35 3kcvG1 GLU 208 HG3 0.08 0.01 -0.02 -0.04 2.34 2.36 3kcvG1 HIS 209 H 0.28 0.24 0.09 -0.55 8.41 8.47 3kcvG1 HIS 209 HA 0.04 0.27 1.09 -0.75 4.63 5.28 3kcvG1 HIS 209 HB2 0.10 0.15 -0.09 -0.04 3.26 3.38 3kcvG1 HIS 209 HB3 0.16 -0.14 0.17 -0.04 3.20 3.34 3kcvG1 HIS 209 HD2 -0.32 0.08 -0.14 -0.04 6.97 6.54 3kcvG1 HIS 209 HE1 0.08 0.00 -0.05 -0.04 7.75 7.73 3kcvG1 SER 210 H -0.08 0.32 -0.02 -0.55 8.46 8.13 3kcvG1 SER 210 HA 0.14 0.08 0.18 -0.75 4.49 4.13 3kcvG1 SER 210 HB2 0.17 0.05 0.04 -0.04 3.95 4.17 3kcvG1 SER 210 HB3 0.08 0.06 -0.03 -0.04 3.93 4.00 3kcvG1 ILE 211 H 0.31 0.06 -0.34 -0.55 8.25 7.73 3kcvG1 ILE 211 HA 0.09 0.11 0.44 -0.75 4.18 4.07 3kcvG1 ILE 211 HB 0.30 0.03 -0.01 -0.04 1.89 2.17 3kcvG1 ILE 211 HG12 0.33 0.01 0.03 -0.04 1.49 1.81 3kcvG1 ILE 211 HG13 0.28 -0.08 0.03 -0.04 1.21 1.40 3kcvG1 ILE 211 HG23 0.05 0.02 -0.04 -0.04 0.93 0.92 3kcvG1 ILE 211 HD13 -0.00 -0.00 -0.07 -0.04 0.88 0.77 3kcvG1 ALA 212 H 0.41 0.10 -0.06 -0.55 8.40 8.31 3kcvG1 ALA 212 HA 0.22 0.08 0.43 -0.75 4.34 4.32 3kcvG1 ALA 212 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 3kcvG1 ASN 213 H 0.31 0.51 -0.16 -0.55 8.53 8.64 3kcvG1 ASN 213 HA 0.27 -0.03 0.38 -0.75 4.76 4.62 3kcvG1 ASN 213 HB2 0.33 0.13 -0.09 -0.04 2.88 3.21 3kcvG1 ASN 213 HB3 0.28 -0.02 -0.03 -0.04 2.79 2.98 3kcvG1 ASN 213 HD21 0.28 -0.03 -0.04 -0.04 7.03 7.20 3kcvG1 ASN 213 HD22 0.40 -0.15 -0.08 -0.04 7.74 7.86 3kcvG1 MET 214 H 0.21 0.35 -0.34 -0.55 8.47 8.15 3kcvG1 MET 214 HA 0.13 -0.01 0.46 -0.75 4.52 4.35 3kcvG1 MET 214 HB2 0.09 0.23 0.14 -0.04 2.15 2.57 3kcvG1 MET 214 HB3 0.05 -0.06 0.10 -0.04 2.03 2.07 3kcvG1 MET 214 HG2 0.14 -0.05 0.07 -0.04 2.63 2.75 3kcvG1 MET 214 HG3 0.11 0.25 0.11 -0.04 2.56 2.99 3kcvG1 MET 214 HE3 -0.84 -0.01 -0.08 -0.04 2.10 1.13 3kcvG1 PHE 215 H 0.31 0.48 -0.40 -0.55 8.34 8.17 3kcvG1 PHE 215 HA 0.04 0.16 0.99 -0.75 4.62 5.06 3kcvG1 PHE 215 HB2 0.16 -0.02 0.13 -0.04 3.15 3.38 3kcvG1 PHE 215 HB3 0.26 0.14 0.23 -0.04 3.06 3.65 3kcvG1 PHE 215 HD2 0.25 0.04 -0.01 -0.04 7.28 7.52 3kcvG1 PHE 215 HE2 0.17 0.02 -0.27 -0.04 7.38 7.26 3kcvG1 PHE 215 HZ 0.24 -0.01 -0.11 -0.04 7.32 7.40 3kcvG1 MET 216 H 0.32 0.42 0.16 -0.55 8.47 8.81 3kcvG1 MET 216 HA -0.44 0.02 0.18 -0.75 4.52 3.53 3kcvG1 MET 216 HB2 -0.56 0.01 0.04 -0.04 2.15 1.60 3kcvG1 MET 216 HB3 -0.05 -0.03 0.03 -0.04 2.03 1.95 3kcvG1 MET 216 HG2 -0.48 0.04 -0.17 -0.04 2.63 1.98 3kcvG1 MET 216 HG3 -0.25 -0.01 -0.33 -0.04 2.56 1.93 3kcvG1 MET 216 HE3 -0.91 0.01 -0.08 -0.04 2.10 1.08 3kcvG1 ILE 217 H -0.25 0.54 -0.07 -0.55 8.25 7.92 3kcvG1 ILE 217 HA -0.21 0.08 0.58 -0.75 4.18 3.88 3kcvG1 ILE 217 HB -0.82 0.07 0.04 -0.04 1.89 1.13 3kcvG1 ILE 217 HG12 -0.04 0.06 -0.01 -0.04 1.49 1.46 3kcvG1 ILE 217 HG13 -0.02 -0.05 0.05 -0.04 1.21 1.15 3kcvG1 ILE 217 HG23 -0.07 -0.00 -0.12 -0.04 0.93 0.70 3kcvG1 ILE 217 HD13 0.27 -0.00 -0.08 -0.04 0.88 1.02 3kcvG1 PRO 218 HA -0.29 -0.01 0.50 -0.51 4.44 4.14 3kcvG1 PRO 218 HB2 -0.26 0.14 0.01 -0.04 2.28 2.13 3kcvG1 PRO 218 HB3 -0.21 -0.05 0.09 -0.04 2.02 1.81 3kcvG1 PRO 218 HG2 -0.30 0.39 0.12 -0.04 2.03 2.21 3kcvG1 PRO 218 HG3 -0.60 -0.09 0.05 -0.04 2.03 1.35 3kcvG1 PRO 218 HD2 -0.44 0.18 -0.33 -0.04 3.68 3.05 3kcvG1 PRO 218 HD3 -1.31 0.03 0.04 -0.04 3.65 2.37 3kcvG1 MET 219 H -0.45 0.51 -0.47 -0.55 8.47 7.52 3kcvG1 MET 219 HA -0.30 0.01 0.44 -0.75 4.52 3.91 3kcvG1 MET 219 HB2 -1.08 0.13 0.02 -0.04 2.15 1.17 3kcvG1 MET 219 HB3 -0.56 0.12 0.05 -0.04 2.03 1.60 3kcvG1 MET 219 HG2 -0.32 -0.02 -0.08 -0.04 2.63 2.16 3kcvG1 MET 219 HG3 -0.15 -0.02 -0.18 -0.04 2.56 2.17 3kcvG1 MET 219 HE3 0.36 -0.02 -0.13 -0.04 2.10 2.27 3kcvG1 GLY 220 H -0.26 0.51 -0.07 -0.55 8.43 8.05 3kcvG1 GLY 220 HA2 -0.16 -0.02 0.33 -0.51 4.01 3.65 3kcvG1 GLY 220 HA3 -0.16 0.10 0.28 -0.51 4.01 3.72 3kcvG1 ILE 221 H -0.18 0.55 -0.25 -0.55 8.25 7.81 3kcvG1 ILE 221 HA -0.05 0.12 0.44 -0.75 4.18 3.94 3kcvG1 ILE 221 HB -0.16 0.10 0.14 -0.04 1.89 1.92 3kcvG1 ILE 221 HG12 -0.02 0.29 -0.31 -0.04 1.49 1.40 3kcvG1 ILE 221 HG13 -0.11 0.23 -0.08 -0.04 1.21 1.20 3kcvG1 ILE 221 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.69 3kcvG1 ILE 221 HD13 -0.03 -0.05 -0.39 -0.04 0.88 0.36 3kcvG1 VAL 222 H -0.25 0.56 -0.17 -0.55 8.24 7.83 3kcvG1 VAL 222 HA -0.41 -0.01 0.38 -0.75 4.13 3.35 3kcvG1 VAL 222 HB -0.37 0.13 0.19 -0.04 2.12 2.03 3kcvG1 VAL 222 HG13 -1.22 -0.01 -0.19 -0.04 0.97 -0.49 3kcvG1 VAL 222 HG23 -0.38 0.03 0.02 -0.04 0.95 0.58 3kcvG1 ILE 223 H -0.29 0.52 -0.17 -0.55 8.25 7.76 3kcvG1 ILE 223 HA -0.59 -0.02 0.39 -0.75 4.18 3.21 3kcvG1 ILE 223 HB -0.14 0.13 0.12 -0.04 1.89 1.96 3kcvG1 ILE 223 HG12 0.06 -0.10 0.03 -0.04 1.49 1.44 3kcvG1 ILE 223 HG13 -0.10 0.49 0.12 -0.04 1.21 1.68 3kcvG1 ILE 223 HG23 -0.36 -0.02 -0.10 -0.04 0.93 0.42 3kcvG1 ILE 223 HD13 0.11 -0.03 0.02 -0.04 0.88 0.94 3kcvG1 ARG 224 H -0.04 0.68 -0.04 -0.55 8.46 8.51 3kcvG1 ARG 224 HA 0.56 -0.03 0.44 -0.75 4.34 4.56 3kcvG1 ARG 224 HB2 0.24 -0.04 0.13 -0.04 1.90 2.18 3kcvG1 ARG 224 HB3 0.10 0.11 0.21 -0.04 1.80 2.17 3kcvG1 ARG 224 HG2 0.17 0.01 -0.39 -0.04 1.67 1.42 3kcvG1 ARG 224 HG3 0.32 -0.14 0.02 -0.04 1.67 1.83 3kcvG1 ARG 224 HD2 0.27 0.02 0.06 -0.04 3.22 3.52 3kcvG1 ARG 224 HD3 0.12 0.07 0.04 -0.04 3.22 3.41 3kcvG1 ASP 225 H 0.03 0.66 -0.15 -0.55 8.40 8.39 3kcvG1 ASP 225 HA 0.05 0.00 0.43 -0.75 4.63 4.36 3kcvG1 ASP 225 HB2 0.23 0.11 0.15 -0.04 2.71 3.16 3kcvG1 ASP 225 HB3 0.05 -0.09 0.04 -0.04 2.70 2.66 3kcvG1 PHE 226 H -0.05 0.29 -0.27 -0.55 8.34 7.76 3kcvG1 PHE 226 HA -0.04 0.17 0.79 -0.75 4.62 4.79 3kcvG1 PHE 226 HB2 -1.13 0.30 0.10 -0.04 3.15 2.39 3kcvG1 PHE 226 HB3 -0.27 -0.10 0.05 -0.04 3.06 2.69 3kcvG1 PHE 226 HD2 -0.16 -0.01 -0.05 -0.04 7.28 7.03 3kcvG1 PHE 226 HE2 -0.08 -0.05 -0.03 -0.04 7.38 7.18 3kcvG1 PHE 226 HZ -0.07 -0.05 -0.02 -0.04 7.32 7.13 3kcvG1 ALA 227 H 0.05 0.46 0.01 -0.55 8.40 8.37 3kcvG1 ALA 227 HA 0.22 -0.08 0.41 -0.75 4.34 4.14 3kcvG1 ALA 227 HB3 -0.33 -0.02 0.10 -0.04 1.41 1.12 3kcvG1 SER 228 H 0.29 -0.00 0.17 -0.55 8.46 8.38 3kcvG1 SER 228 HA 0.22 0.23 0.50 -0.75 4.49 4.70 3kcvG1 SER 228 HB2 0.15 0.03 0.17 -0.04 3.95 4.26 3kcvG1 SER 228 HB3 0.19 0.09 0.15 -0.04 3.93 4.32 3kcvG1 PRO 229 HA 0.34 0.11 0.52 -0.51 4.44 4.91 3kcvG1 PRO 229 HB2 0.13 -0.12 0.19 -0.04 2.28 2.43 3kcvG1 PRO 229 HB3 0.14 0.07 0.10 -0.04 2.02 2.29 3kcvG1 PRO 229 HG2 0.11 0.05 0.13 -0.04 2.03 2.28 3kcvG1 PRO 229 HG3 0.14 0.09 0.12 -0.04 2.03 2.35 3kcvG1 PRO 229 HD2 0.15 0.09 0.26 -0.04 3.68 4.14 3kcvG1 PRO 229 HD3 0.19 0.25 0.17 -0.04 3.65 4.23 3kcvG1 GLU 230 H 0.12 0.16 -0.04 -0.55 8.60 8.30 3kcvG1 GLU 230 HA 0.08 0.06 0.25 -0.75 4.29 3.93 3kcvG1 GLU 230 HB2 0.06 0.01 -0.05 -0.04 2.09 2.07 3kcvG1 GLU 230 HB3 0.04 0.06 0.04 -0.04 1.99 2.08 3kcvG1 GLU 230 HG2 0.05 0.04 0.07 -0.04 2.34 2.46 3kcvG1 GLU 230 HG3 0.08 -0.09 0.10 -0.04 2.34 2.40 3kcvG1 PHE 231 H 0.20 0.11 -0.61 -0.55 8.34 7.50 3kcvG1 PHE 231 HA -0.08 0.03 0.39 -0.75 4.62 4.21 3kcvG1 PHE 231 HB2 -0.01 -0.10 0.03 -0.04 3.15 3.02 3kcvG1 PHE 231 HB3 -0.33 0.21 0.07 -0.04 3.06 2.98 3kcvG1 PHE 231 HD2 -0.92 -0.01 -0.08 -0.04 7.28 6.24 3kcvG1 PHE 231 HE2 -0.36 0.08 -0.04 -0.04 7.38 7.02 3kcvG1 PHE 231 HZ -0.04 -0.03 -0.62 -0.04 7.32 6.59 3kcvG1 TRP 232 H 0.10 0.39 0.08 -0.55 7.97 7.99 3kcvG1 TRP 232 HA -0.07 -0.01 0.26 -0.75 4.62 4.05 3kcvG1 TRP 232 HB2 0.11 0.02 0.20 -0.04 3.23 3.52 3kcvG1 TRP 232 HB3 0.07 0.21 0.22 -0.04 3.23 3.69 3kcvG1 TRP 232 HD1 0.17 -0.03 -0.12 -0.04 7.22 7.20 3kcvG1 TRP 232 HE1 0.17 0.20 -0.05 -0.04 10.20 10.48 3kcvG1 TRP 232 HE3 0.11 0.03 -0.48 -0.04 7.59 7.21 3kcvG1 TRP 232 HZ2 0.19 0.29 0.12 -0.04 7.44 7.99 3kcvG1 TRP 232 HZ3 0.49 0.01 -0.29 -0.04 7.13 7.30 3kcvG1 TRP 232 HH2 0.33 0.00 -0.13 -0.04 7.19 7.35 3kcvG1 THR 233 H 0.21 0.48 -0.38 -0.55 8.28 8.04 3kcvG1 THR 233 HA 0.10 0.02 0.49 -0.75 4.39 4.25 3kcvG1 THR 233 HB 0.10 0.05 -0.06 -0.04 4.32 4.37 3kcvG1 THR 233 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.03 3kcvG1 ALA 234 H -0.00 0.53 0.02 -0.55 8.40 8.41 3kcvG1 ALA 234 HA -0.00 -0.00 0.38 -0.75 4.34 3.96 3kcvG1 ALA 234 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 3kcvG1 VAL 235 H -0.12 0.32 -0.30 -0.55 8.24 7.59 3kcvG1 VAL 235 HA -0.06 0.15 0.69 -0.75 4.13 4.16 3kcvG1 VAL 235 HB -0.13 -0.06 -0.05 -0.04 2.12 1.84 3kcvG1 VAL 235 HG13 -0.54 0.05 -0.11 -0.04 0.97 0.33 3kcvG1 VAL 235 HG23 -0.27 0.02 -0.24 -0.04 0.95 0.42 3kcvG1 GLY 236 H 0.03 0.22 -0.23 -0.55 8.43 7.91 3kcvG1 GLY 236 HA2 0.05 0.01 0.38 -0.51 4.01 3.94 3kcvG1 GLY 236 HA3 0.03 0.02 0.50 -0.51 4.01 4.06 3kcvG1 SER 237 H 0.17 0.67 0.29 -0.55 8.46 9.05 3kcvG1 SER 237 HA 0.05 0.04 0.47 -0.75 4.49 4.29 3kcvG1 SER 237 HB2 0.18 0.24 -0.48 -0.04 3.95 3.85 3kcvG1 SER 237 HB3 0.49 -0.05 -0.24 -0.04 3.93 4.08 3kcvG1 ALA 238 H -0.10 0.26 0.18 -0.55 8.40 8.19 3kcvG1 ALA 238 HA -1.12 0.21 0.72 -0.75 4.34 3.40 3kcvG1 ALA 238 HB3 -0.30 0.02 -0.05 -0.04 1.41 1.03 3kcvG1 PRO 239 HA -0.20 0.11 0.34 -0.51 4.44 4.18 3kcvG1 PRO 239 HB2 -0.21 -0.04 0.02 -0.04 2.28 2.00 3kcvG1 PRO 239 HB3 -0.04 0.16 0.05 -0.04 2.02 2.16 3kcvG1 PRO 239 HG2 -0.32 0.06 0.09 -0.04 2.03 1.82 3kcvG1 PRO 239 HG3 -0.34 0.22 0.12 -0.04 2.03 1.99 3kcvG1 PRO 239 HD2 -0.79 0.07 0.20 -0.04 3.68 3.12 3kcvG1 PRO 239 HD3 -2.83 0.17 0.22 -0.04 3.65 1.17 3kcvG1 GLU 240 H -0.26 0.13 -0.22 -0.55 8.60 7.70 3kcvG1 GLU 240 HA -0.07 0.08 0.34 -0.75 4.29 3.89 3kcvG1 GLU 240 HB2 -0.14 0.00 -0.02 -0.04 2.09 1.89 3kcvG1 GLU 240 HB3 -0.09 0.02 0.03 -0.04 1.99 1.92 3kcvG1 GLU 240 HG2 -0.09 0.02 0.00 -0.04 2.34 2.24 3kcvG1 GLU 240 HG3 -0.08 0.03 0.01 -0.04 2.34 2.26 3kcvG1 ASN 241 H -0.24 0.40 -0.45 -0.55 8.53 7.69 3kcvG1 ASN 241 HA -0.23 0.04 0.44 -0.75 4.76 4.26 3kcvG1 ASN 241 HB2 -0.47 0.25 0.15 -0.04 2.88 2.77 3kcvG1 ASN 241 HB3 -0.66 0.01 0.11 -0.04 2.79 2.20 3kcvG1 ASN 241 HD21 -0.11 0.01 0.03 -0.04 7.03 6.92 3kcvG1 ASN 241 HD22 -0.20 0.05 0.07 -0.04 7.74 7.61 3kcvG1 PHE 242 H 0.02 0.55 -0.52 -0.55 8.34 7.84 3kcvG1 PHE 242 HA 0.11 0.16 0.82 -0.75 4.62 4.95 3kcvG1 PHE 242 HB2 0.15 0.07 0.11 -0.04 3.15 3.44 3kcvG1 PHE 242 HB3 0.13 -0.06 0.15 -0.04 3.06 3.24 3kcvG1 PHE 242 HD2 0.22 -0.00 -0.09 -0.04 7.28 7.36 3kcvG1 PHE 242 HE2 0.29 -0.01 -0.13 -0.04 7.38 7.48 3kcvG1 PHE 242 HZ 0.15 0.02 -0.10 -0.04 7.32 7.36 3kcvG1 SER 243 H 0.09 0.32 -0.12 -0.55 8.46 8.20 3kcvG1 SER 243 HA 0.06 0.12 0.31 -0.75 4.49 4.23 3kcvG1 SER 243 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.94 3kcvG1 SER 243 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 3kcvG1 HIS 244 H 0.27 0.07 -0.66 -0.55 8.41 7.55 3kcvG1 HIS 244 HA 0.03 0.11 0.67 -0.75 4.63 4.69 3kcvG1 HIS 244 HB2 0.13 0.00 -0.02 -0.04 3.26 3.33 3kcvG1 HIS 244 HB3 -0.09 0.06 -0.03 -0.04 3.20 3.09 3kcvG1 HIS 244 HD2 0.14 -0.02 -0.09 -0.04 6.97 6.96 3kcvG1 HIS 244 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 3kcvG1 LEU 245 H 0.16 0.50 -0.25 -0.55 8.37 8.23 3kcvG1 LEU 245 HA 0.07 0.13 0.52 -0.75 4.35 4.32 3kcvG1 LEU 245 HB2 0.13 0.23 0.16 -0.04 1.64 2.12 3kcvG1 LEU 245 HB3 0.03 -0.07 0.09 -0.04 1.64 1.65 3kcvG1 LEU 245 HG 0.11 -0.02 -0.07 -0.04 1.64 1.62 3kcvG1 LEU 245 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.65 3kcvG1 LEU 245 HD23 0.02 -0.01 -0.40 -0.04 0.89 0.46 3kcvG1 THR 246 H 0.05 0.40 -0.24 -0.55 8.28 7.95 3kcvG1 THR 246 HA 0.03 0.30 0.96 -0.75 4.39 4.93 3kcvG1 THR 246 HB 0.03 -0.21 0.06 -0.04 4.32 4.15 3kcvG1 THR 246 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 3kcvG1 VAL 247 H 0.04 0.23 0.13 -0.55 8.24 8.10 3kcvG1 VAL 247 HA 0.17 0.11 0.33 -0.75 4.13 3.99 3kcvG1 VAL 247 HB 0.05 -0.01 0.15 -0.04 2.12 2.27 3kcvG1 VAL 247 HG13 0.11 0.01 -0.13 -0.04 0.97 0.92 3kcvG1 VAL 247 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 3kcvG1 MET 248 H 0.05 0.12 -0.10 -0.55 8.47 7.99 3kcvG1 MET 248 HA 0.03 0.08 0.43 -0.75 4.52 4.30 3kcvG1 MET 248 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 3kcvG1 MET 248 HB3 0.02 0.04 0.02 -0.04 2.03 2.07 3kcvG1 MET 248 HG2 0.01 0.04 0.01 -0.04 2.63 2.65 3kcvG1 MET 248 HG3 0.01 0.03 -0.04 -0.04 2.56 2.52 3kcvG1 MET 248 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 3kcvG1 ASN 249 H 0.05 0.08 -0.25 -0.55 8.53 7.86 3kcvG1 ASN 249 HA 0.04 0.04 0.53 -0.75 4.76 4.62 3kcvG1 ASN 249 HB2 0.05 -0.08 0.17 -0.04 2.88 2.98 3kcvG1 ASN 249 HB3 0.09 0.15 0.01 -0.04 2.79 2.99 3kcvG1 ASN 249 HD21 -0.22 -0.02 0.07 -0.04 7.03 6.82 3kcvG1 ASN 249 HD22 -0.05 0.06 0.11 -0.04 7.74 7.82 3kcvG1 PHE 250 H 0.21 0.54 -0.11 -0.55 8.34 8.42 3kcvG1 PHE 250 HA 0.03 0.07 0.40 -0.75 4.62 4.37 3kcvG1 PHE 250 HB2 0.01 0.04 -0.01 -0.04 3.15 3.14 3kcvG1 PHE 250 HB3 0.01 0.11 0.16 -0.04 3.06 3.29 3kcvG1 PHE 250 HD2 0.02 0.02 -0.01 -0.04 7.28 7.26 3kcvG1 PHE 250 HE2 0.01 -0.03 -0.12 -0.04 7.38 7.21 3kcvG1 PHE 250 HZ -0.00 -0.02 -0.09 -0.04 7.32 7.17 3kcvG1 ILE 251 H -0.09 0.59 -0.06 -0.55 8.25 8.15 3kcvG1 ILE 251 HA -0.64 -0.04 0.34 -0.75 4.18 3.09 3kcvG1 ILE 251 HB -0.07 0.09 0.21 -0.04 1.89 2.08 3kcvG1 ILE 251 HG12 -0.21 -0.05 0.04 -0.04 1.49 1.23 3kcvG1 ILE 251 HG13 -0.10 0.09 0.08 -0.04 1.21 1.24 3kcvG1 ILE 251 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.65 3kcvG1 ILE 251 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.81 3kcvG1 THR 252 H -0.03 0.60 -0.08 -0.55 8.28 8.22 3kcvG1 THR 252 HA 0.01 0.02 0.34 -0.75 4.39 4.01 3kcvG1 THR 252 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 3kcvG1 THR 252 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 3kcvG1 ASP 253 H 0.03 0.65 -0.01 -0.55 8.40 8.53 3kcvG1 ASP 253 HA 0.12 0.11 0.80 -0.75 4.63 4.90 3kcvG1 ASP 253 HB2 0.07 0.19 0.21 -0.04 2.71 3.14 3kcvG1 ASP 253 HB3 0.08 0.08 0.16 -0.04 2.70 2.98 3kcvG1 ASN 254 H 0.02 0.17 -0.20 -0.55 8.53 7.97 3kcvG1 ASN 254 HA 0.10 0.18 0.89 -0.75 4.76 5.18 3kcvG1 ASN 254 HB2 0.17 0.18 -0.09 -0.04 2.88 3.11 3kcvG1 ASN 254 HB3 0.18 0.11 0.17 -0.04 2.79 3.21 3kcvG1 ASN 254 HD21 0.19 -0.14 -0.14 -0.04 7.03 6.89 3kcvG1 ASN 254 HD22 0.18 0.09 0.04 -0.04 7.74 8.01 3kcvG1 LEU 255 H -0.17 0.72 0.24 -0.55 8.37 8.62 3kcvG1 LEU 255 HA 0.01 -0.05 0.24 -0.75 4.35 3.79 3kcvG1 LEU 255 HB2 -0.87 0.05 0.03 -0.04 1.64 0.81 3kcvG1 LEU 255 HB3 -0.33 0.12 0.21 -0.04 1.64 1.61 3kcvG1 LEU 255 HG -0.00 -0.04 -0.08 -0.04 1.64 1.47 3kcvG1 LEU 255 HD13 0.11 -0.03 0.02 -0.04 0.93 0.99 3kcvG1 LEU 255 HD23 -0.33 -0.00 -0.03 -0.04 0.89 0.50 3kcvG1 ILE 256 H -0.05 0.59 0.03 -0.55 8.25 8.27 3kcvG1 ILE 256 HA 0.01 -0.02 0.47 -0.75 4.18 3.88 3kcvG1 ILE 256 HB 0.07 0.19 0.18 -0.04 1.89 2.29 3kcvG1 ILE 256 HG12 0.04 -0.07 0.04 -0.04 1.49 1.46 3kcvG1 ILE 256 HG13 -0.00 -0.04 0.04 -0.04 1.21 1.17 3kcvG1 ILE 256 HG23 0.24 -0.01 -0.12 -0.04 0.93 1.00 3kcvG1 ILE 256 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.85 3kcvG1 PRO 257 HA -0.35 0.00 0.38 -0.51 4.44 3.96 3kcvG1 PRO 257 HB2 -0.33 0.03 -0.22 -0.04 2.28 1.71 3kcvG1 PRO 257 HB3 -1.33 0.02 0.06 -0.04 2.02 0.73 3kcvG1 PRO 257 HG2 -0.03 0.18 -0.17 -0.04 2.03 1.97 3kcvG1 PRO 257 HG3 0.05 0.01 0.01 -0.04 2.03 2.06 3kcvG1 PRO 257 HD2 -0.00 0.27 -0.55 -0.04 3.68 3.36 3kcvG1 PRO 257 HD3 0.10 0.16 -0.10 -0.04 3.65 3.77 3kcvG1 VAL 258 H -0.05 0.79 -0.18 -0.55 8.24 8.26 3kcvG1 VAL 258 HA -0.08 0.15 0.57 -0.75 4.13 4.02 3kcvG1 VAL 258 HB 0.04 0.06 -0.02 -0.04 2.12 2.16 3kcvG1 VAL 258 HG13 0.03 -0.07 -0.26 -0.04 0.97 0.62 3kcvG1 VAL 258 HG23 0.03 0.07 0.02 -0.04 0.95 1.03 3kcvG1 THR 259 H -0.00 0.69 -0.08 -0.55 8.28 8.33 3kcvG1 THR 259 HA 0.06 -0.09 0.56 -0.75 4.39 4.17 3kcvG1 THR 259 HB -0.01 0.32 0.28 -0.04 4.32 4.87 3kcvG1 THR 259 HG23 -0.21 -0.03 -0.15 -0.04 1.22 0.79 3kcvG1 ILE 260 H -0.04 0.59 -0.08 -0.55 8.25 8.17 3kcvG1 ILE 260 HA 0.00 -0.02 0.49 -0.75 4.18 3.90 3kcvG1 ILE 260 HB -0.08 0.15 0.22 -0.04 1.89 2.13 3kcvG1 ILE 260 HG12 0.03 -0.07 0.05 -0.04 1.49 1.46 3kcvG1 ILE 260 HG13 0.02 0.14 0.09 -0.04 1.21 1.41 3kcvG1 ILE 260 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 3kcvG1 ILE 260 HD13 0.14 -0.01 -0.03 -0.04 0.88 0.93 3kcvG1 GLY 261 H -0.10 0.65 -0.01 -0.55 8.43 8.42 3kcvG1 GLY 261 HA2 -0.08 -0.03 0.43 -0.51 4.01 3.82 3kcvG1 GLY 261 HA3 -0.11 0.25 0.49 -0.51 4.01 4.13 3kcvG1 ASN 262 H -0.08 0.53 -0.30 -0.55 8.53 8.14 3kcvG1 ASN 262 HA -0.17 0.19 0.42 -0.75 4.76 4.44 3kcvG1 ASN 262 HB2 -0.00 0.24 0.31 -0.04 2.88 3.39 3kcvG1 ASN 262 HB3 -0.19 -0.09 0.04 -0.04 2.79 2.52 3kcvG1 ASN 262 HD21 -0.17 0.26 0.38 -0.04 7.03 7.46 3kcvG1 ASN 262 HD22 -0.17 0.27 0.24 -0.04 7.74 8.04 3kcvG1 ILE 263 H -0.06 0.55 -0.09 -0.55 8.25 8.10 3kcvG1 ILE 263 HA -0.31 -0.03 0.44 -0.75 4.18 3.53 3kcvG1 ILE 263 HB 0.02 0.18 0.27 -0.04 1.89 2.32 3kcvG1 ILE 263 HG12 -0.43 -0.08 0.05 -0.04 1.49 0.98 3kcvG1 ILE 263 HG13 0.11 0.13 0.08 -0.04 1.21 1.49 3kcvG1 ILE 263 HG23 0.19 -0.02 -0.10 -0.04 0.93 0.95 3kcvG1 ILE 263 HD13 0.27 -0.02 -0.01 -0.04 0.88 1.08 3kcvG1 ILE 264 H -0.03 0.68 0.03 -0.55 8.25 8.38 3kcvG1 ILE 264 HA 0.01 -0.06 0.45 -0.75 4.18 3.83 3kcvG1 ILE 264 HB -0.05 0.13 0.12 -0.04 1.89 2.05 3kcvG1 ILE 264 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.43 3kcvG1 ILE 264 HG13 -0.01 0.00 0.09 -0.04 1.21 1.26 3kcvG1 ILE 264 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 3kcvG1 ILE 264 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 3kcvG1 GLY 265 H -0.09 0.52 -0.46 -0.55 8.43 7.86 3kcvG1 GLY 265 HA2 -0.07 0.00 0.58 -0.51 4.01 4.01 3kcvG1 GLY 265 HA3 -0.11 0.11 0.35 -0.51 4.01 3.84 3kcvG1 GLY 266 H -0.09 0.52 -0.07 -0.55 8.43 8.24 3kcvG1 GLY 266 HA2 -0.04 0.06 0.73 -0.51 4.01 4.25 3kcvG1 GLY 266 HA3 -0.04 0.02 0.38 -0.51 4.01 3.85 3kcvG1 GLY 267 H 0.08 0.49 0.04 -0.55 8.43 8.49 3kcvG1 GLY 267 HA2 0.40 -0.01 0.44 -0.51 4.01 4.33 3kcvG1 GLY 267 HA3 0.15 0.05 0.31 -0.51 4.01 4.01 3kcvG1 LEU 268 H 0.04 0.52 -0.19 -0.55 8.37 8.19 3kcvG1 LEU 268 HA 0.06 0.04 0.46 -0.75 4.35 4.15 3kcvG1 LEU 268 HB2 -0.02 0.12 0.17 -0.04 1.64 1.86 3kcvG1 LEU 268 HB3 -0.01 -0.00 -0.04 -0.04 1.64 1.54 3kcvG1 LEU 268 HG -0.01 0.03 0.05 -0.04 1.64 1.67 3kcvG1 LEU 268 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.84 3kcvG1 LEU 268 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 3kcvG1 LEU 269 H 0.01 0.27 -0.30 -0.55 8.37 7.80 3kcvG1 LEU 269 HA -0.05 0.09 0.50 -0.75 4.35 4.13 3kcvG1 LEU 269 HB2 -0.07 0.03 0.13 -0.04 1.64 1.69 3kcvG1 LEU 269 HB3 -0.18 -0.03 0.00 -0.04 1.64 1.40 3kcvG1 LEU 269 HG -0.07 0.24 0.14 -0.04 1.64 1.91 3kcvG1 LEU 269 HD13 -0.12 0.00 0.04 -0.04 0.93 0.81 3kcvG1 LEU 269 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 3kcvG1 VAL 270 H 0.06 0.68 -0.00 -0.55 8.24 8.43 3kcvG1 VAL 270 HA -0.10 0.01 0.44 -0.75 4.13 3.73 3kcvG1 VAL 270 HB 0.30 0.00 0.11 -0.04 2.12 2.49 3kcvG1 VAL 270 HG13 -0.87 -0.01 -0.11 -0.04 0.97 -0.06 3kcvG1 VAL 270 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 3kcvG1 GLY 271 H 0.38 0.58 -0.22 -0.55 8.43 8.63 3kcvG1 GLY 271 HA2 0.83 -0.04 0.37 -0.51 4.01 4.65 3kcvG1 GLY 271 HA3 0.41 0.10 0.32 -0.51 4.01 4.34 3kcvG1 LEU 272 H 0.14 0.54 -0.21 -0.55 8.37 8.29 3kcvG1 LEU 272 HA 0.18 0.00 0.32 -0.75 4.35 4.10 3kcvG1 LEU 272 HB2 0.05 0.06 0.15 -0.04 1.64 1.85 3kcvG1 LEU 272 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 3kcvG1 LEU 272 HG 0.06 -0.04 0.10 -0.04 1.64 1.73 3kcvG1 LEU 272 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 3kcvG1 LEU 272 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 3kcvG1 THR 273 H 0.01 0.65 -0.14 -0.55 8.28 8.25 3kcvG1 THR 273 HA -0.03 0.06 0.57 -0.75 4.39 4.23 3kcvG1 THR 273 HB -0.13 0.02 0.16 -0.04 4.32 4.33 3kcvG1 THR 273 HG23 -0.14 0.00 -0.23 -0.04 1.22 0.81 3kcvG1 TYR 274 H 0.01 0.64 0.12 -0.55 8.29 8.51 3kcvG1 TYR 274 HA -0.23 0.01 0.44 -0.75 4.56 4.02 3kcvG1 TYR 274 HB2 -0.48 0.13 0.14 -0.04 3.06 2.81 3kcvG1 TYR 274 HB3 -0.38 0.04 0.04 -0.04 2.98 2.63 3kcvG1 TYR 274 HD2 -0.80 -0.02 -0.02 -0.04 7.15 6.26 3kcvG1 TYR 274 HE2 -0.37 0.09 -0.04 -0.04 6.85 6.48 3kcvG1 TRP 275 H 0.31 0.38 -0.55 -0.55 7.97 7.57 3kcvG1 TRP 275 HA 0.19 0.08 0.75 -0.75 4.62 4.88 3kcvG1 TRP 275 HB2 0.08 0.10 0.05 -0.04 3.23 3.42 3kcvG1 TRP 275 HB3 0.09 -0.03 0.00 -0.04 3.23 3.25 3kcvG1 TRP 275 HD1 0.14 0.37 0.07 -0.04 7.22 7.76 3kcvG1 TRP 275 HE1 0.06 -0.07 -0.02 -0.04 10.20 10.12 3kcvG1 TRP 275 HE3 0.21 0.03 -0.05 -0.04 7.59 7.74 3kcvG1 TRP 275 HZ2 -0.12 -0.05 -0.02 -0.04 7.44 7.21 3kcvG1 TRP 275 HZ3 0.29 0.02 -0.01 -0.04 7.13 7.38 3kcvG1 TRP 275 HH2 -0.00 -0.03 -0.01 -0.04 7.19 7.11 3kcvG1 VAL 276 H 0.16 0.46 0.02 -0.55 8.24 8.32 3kcvG1 VAL 276 HA 0.13 0.13 0.52 -0.75 4.13 4.16 3kcvG1 VAL 276 HB 0.04 0.02 0.13 -0.04 2.12 2.27 3kcvG1 VAL 276 HG13 0.04 -0.02 0.09 -0.04 0.97 1.05 3kcvG1 VAL 276 HG23 0.08 0.04 0.06 -0.04 0.95 1.09 3kcvG1 ILE 277 H 0.04 0.30 -0.48 -0.55 8.25 7.55 3kcvG1 ILE 277 HA 0.00 0.13 0.76 -0.75 4.18 4.32 3kcvG1 ILE 277 HB -0.12 0.04 0.11 -0.04 1.89 1.88 3kcvG1 ILE 277 HG12 -0.02 -0.04 0.05 -0.04 1.49 1.44 3kcvG1 ILE 277 HG13 -0.02 -0.02 -0.23 -0.04 1.21 0.90 3kcvG1 ILE 277 HG23 -0.09 0.10 -0.05 -0.04 0.93 0.84 3kcvG1 ILE 277 HD13 -0.07 0.07 -0.11 -0.04 0.88 0.73 3kcvG1 TYR 278 H 0.02 0.57 0.12 -0.55 8.29 8.45 3kcvG1 TYR 278 HA -0.11 -0.01 0.47 -0.75 4.56 4.15 3kcvG1 TYR 278 HB2 -0.30 0.13 0.26 -0.04 3.06 3.11 3kcvG1 TYR 278 HB3 -0.30 -0.00 0.17 -0.04 2.98 2.81 3kcvG1 TYR 278 HD2 -0.14 0.03 0.01 -0.04 7.15 7.00 3kcvG1 TYR 278 HE2 0.03 -0.03 0.02 -0.04 6.85 6.82 3kcvG1 LEU 279 H 0.12 -0.05 -1.21 -0.55 8.37 6.68 3kcvG1 LEU 279 HA 0.12 0.05 0.61 -0.75 4.35 4.37 3kcvG1 LEU 279 HB2 0.29 0.49 0.14 -0.04 1.64 2.52 3kcvG1 LEU 279 HB3 0.20 -0.12 0.18 -0.04 1.64 1.87 3kcvG1 LEU 279 HG 0.80 -0.05 -0.37 -0.04 1.64 1.98 3kcvG1 LEU 279 HD13 0.43 -0.04 -0.03 -0.04 0.93 1.25 3kcvG1 LEU 279 HD23 0.38 0.00 0.07 -0.04 0.89 1.30 3kcvG1 ARG 280 H 0.03 0.31 -0.17 -0.55 8.46 8.08 3kcvG1 ARG 280 HA 0.04 0.06 0.23 -0.75 4.34 3.91