============================================================================= 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 -30.298 -45.522 -39.006 -99.200 -91.000 PHE 7 1.000 -29.631 -46.020 -28.805 -99.200 -91.000 TYR 8 0.840 -24.882 -42.465 -32.631 -99.200 -91.000 PHE 16 1.000 -29.088 -31.937 -25.176 -99.200 -91.000 PHE 21 1.000 -34.878 -33.928 -11.622 -99.200 -91.000 PHE 23 1.000 -28.871 -24.302 -14.117 -99.200 -91.000 TYR 24 0.840 -35.164 -29.188 -8.693 -99.200 -91.000 PHE 36 1.000 -43.273 -26.409 -1.859 -99.200 -91.000 PHE 47 1.000 -36.132 -30.533 -15.232 -99.200 -91.000 PHE 62 1.000 -41.756 -42.367 -23.585 -99.200 -91.000 TRP 79 1.040 -53.262 -41.931 -34.352 -99.200 -91.000 TRP6 79 1.020 -55.296 -42.105 -33.155 -99.200 -91.000 TRP 86 1.040 -43.309 -42.980 -29.343 -99.200 -91.000 TRP6 86 1.020 -45.202 -42.664 -27.965 -99.200 -91.000 TYR 90 0.840 -39.004 -45.473 -21.339 -99.200 -91.000 PHE 91 1.000 -31.748 -49.820 -24.543 -99.200 -91.000 PHE 100 1.000 -24.945 -35.363 -17.081 -99.200 -91.000 TRP 105 1.040 -20.047 -42.865 -7.815 -99.200 -91.000 TRP6 105 1.020 -20.636 -42.100 -5.661 -99.200 -91.000 TYR 110 0.840 -20.630 -38.512 -2.548 -99.200 -91.000 TRP 117 1.040 -25.240 -30.617 -6.014 -99.200 -91.000 TRP6 117 1.020 -25.597 -32.578 -7.273 -99.200 -91.000 HIS 127 0.900 -42.167 -36.673 -2.917 -99.200 -91.000 HIS 130 0.900 -40.890 -42.820 0.485 -99.200 -91.000 HIS 131 0.900 -45.400 -39.673 -5.769 -99.200 -91.000 PHE 133 1.000 -49.641 -48.143 -11.598 -99.200 -91.000 TRP 152 1.040 -49.280 -26.354 -29.709 -99.200 -91.000 TRP6 152 1.020 -49.424 -27.368 -31.824 -99.200 -91.000 TYR 155 0.840 -42.676 -27.694 -33.745 -99.200 -91.000 PHE 165 1.000 -35.106 -16.109 -22.771 -99.200 -91.000 PHE 174 1.000 -42.095 -31.109 -15.791 -99.200 -91.000 PHE 179 1.000 -47.619 -31.045 -12.038 -99.200 -91.000 HIS 181 0.900 -40.416 -35.892 -18.865 -99.200 -91.000 PHE 187 1.000 -28.955 -37.249 -12.986 -99.200 -91.000 PHE 198 1.000 -20.888 -48.221 -5.461 -99.200 -91.000 PHE 203 1.000 -23.562 -37.867 1.350 -99.200 -91.000 TRP 204 1.040 -23.525 -42.758 4.009 -99.200 -91.000 TRP6 204 1.020 -25.673 -42.116 3.293 -99.200 -91.000 PHE 214 1.000 -31.727 -40.501 2.590 -99.200 -91.000 HIS 216 0.900 -40.124 -46.898 0.545 -99.200 -91.000 PHE 222 1.000 -36.066 -45.487 -11.638 -99.200 -91.000 TYR 246 0.840 -59.306 -37.019 -35.152 -99.200 -91.000 TRP 247 1.040 -62.828 -35.928 -31.078 -99.200 -91.000 TRP6 247 1.020 -63.997 -36.509 -33.053 -99.200 -91.000 TYR 250 0.840 -62.967 -34.831 -37.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kcvH1 LYS 29 HA 0.08 -0.00 0.11 -0.75 4.32 3.76 3kcvH1 HIS 30 H 0.16 0.22 0.08 -0.55 8.41 8.33 3kcvH1 HIS 30 HA 0.02 0.12 0.45 -0.75 4.63 4.46 3kcvH1 HIS 30 HB2 0.02 0.13 0.17 -0.04 3.26 3.54 3kcvH1 HIS 30 HB3 0.03 -0.09 0.20 -0.04 3.20 3.29 3kcvH1 HIS 30 HD2 0.01 0.10 0.03 -0.04 6.97 7.06 3kcvH1 HIS 30 HE1 -0.04 0.11 0.04 -0.04 7.75 7.81 3kcvH1 PRO 31 HA 0.13 0.09 0.46 -0.51 4.44 4.61 3kcvH1 PRO 31 HB2 0.17 -0.01 0.10 -0.04 2.28 2.50 3kcvH1 PRO 31 HB3 0.10 0.01 0.12 -0.04 2.02 2.20 3kcvH1 PRO 31 HG2 0.06 0.04 0.12 -0.04 2.03 2.21 3kcvH1 PRO 31 HG3 0.08 0.07 0.15 -0.04 2.03 2.29 3kcvH1 PRO 31 HD2 0.09 0.04 0.26 -0.04 3.68 4.03 3kcvH1 PRO 31 HD3 0.10 0.34 0.27 -0.04 3.65 4.31 3kcvH1 LEU 32 H -0.15 0.11 -0.26 -0.55 8.37 7.52 3kcvH1 LEU 32 HA -0.14 0.11 0.54 -0.75 4.35 4.11 3kcvH1 LEU 32 HB2 -0.18 0.02 0.05 -0.04 1.64 1.49 3kcvH1 LEU 32 HB3 -1.00 0.03 0.02 -0.04 1.64 0.65 3kcvH1 LEU 32 HG -0.37 -0.04 0.09 -0.04 1.64 1.28 3kcvH1 LEU 32 HD13 -0.16 0.02 -0.00 -0.04 0.93 0.74 3kcvH1 LEU 32 HD23 -0.65 0.01 -0.13 -0.04 0.89 0.08 3kcvH1 LYS 33 H -0.47 0.15 -0.09 -0.55 8.42 7.46 3kcvH1 LYS 33 HA -0.05 0.06 0.58 -0.75 4.32 4.15 3kcvH1 LYS 33 HB2 -0.02 -0.04 0.13 -0.04 1.87 1.91 3kcvH1 LYS 33 HB3 0.03 0.11 0.11 -0.04 1.79 1.99 3kcvH1 LYS 33 HG2 0.05 0.01 -0.14 -0.04 1.46 1.34 3kcvH1 LYS 33 HG3 0.06 -0.01 0.05 -0.04 1.46 1.52 3kcvH1 LYS 33 HD2 0.06 -0.03 0.02 -0.04 1.69 1.70 3kcvH1 LYS 33 HD3 0.06 0.06 -0.02 -0.04 1.68 1.74 3kcvH1 LYS 33 HE2 0.05 0.03 -0.01 -0.04 2.99 3.02 3kcvH1 LYS 33 HE3 0.05 0.05 -0.03 -0.04 2.99 3.02 3kcvH1 THR 34 H 0.02 0.59 -0.19 -0.55 8.28 8.16 3kcvH1 THR 34 HA 0.06 0.05 0.33 -0.75 4.39 4.07 3kcvH1 THR 34 HB 0.11 0.23 0.11 -0.04 4.32 4.72 3kcvH1 THR 34 HG23 0.13 -0.04 -0.15 -0.04 1.22 1.12 3kcvH1 PHE 35 H 0.11 0.23 -0.34 -0.55 8.34 7.80 3kcvH1 PHE 35 HA 0.03 0.02 0.43 -0.75 4.62 4.35 3kcvH1 PHE 35 HB2 -0.03 0.05 0.13 -0.04 3.15 3.26 3kcvH1 PHE 35 HB3 -0.19 0.10 0.18 -0.04 3.06 3.12 3kcvH1 PHE 35 HD2 0.02 0.07 -0.04 -0.04 7.28 7.29 3kcvH1 PHE 35 HE2 0.32 -0.01 -0.04 -0.04 7.38 7.61 3kcvH1 PHE 35 HZ 0.17 0.02 -0.04 -0.04 7.32 7.42 3kcvH1 TYR 36 H 0.01 0.58 0.05 -0.55 8.29 8.37 3kcvH1 TYR 36 HA -0.08 0.01 0.55 -0.75 4.56 4.29 3kcvH1 TYR 36 HB2 -0.01 0.11 0.21 -0.04 3.06 3.33 3kcvH1 TYR 36 HB3 -0.04 -0.00 -0.01 -0.04 2.98 2.89 3kcvH1 TYR 36 HD2 0.03 -0.01 0.05 -0.04 7.15 7.17 3kcvH1 TYR 36 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.85 3kcvH1 LEU 37 H 0.06 0.67 -0.12 -0.55 8.37 8.44 3kcvH1 LEU 37 HA -0.07 0.06 0.46 -0.75 4.35 4.05 3kcvH1 LEU 37 HB2 0.02 0.11 0.15 -0.04 1.64 1.87 3kcvH1 LEU 37 HB3 -0.01 -0.08 0.20 -0.04 1.64 1.72 3kcvH1 LEU 37 HG 0.05 0.22 0.05 -0.04 1.64 1.92 3kcvH1 LEU 37 HD13 0.04 0.03 -0.05 -0.04 0.93 0.92 3kcvH1 LEU 37 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 3kcvH1 ALA 38 H -0.09 0.40 -0.30 -0.55 8.40 7.86 3kcvH1 ALA 38 HA -0.09 0.15 0.61 -0.75 4.34 4.26 3kcvH1 ALA 38 HB3 -0.14 0.05 0.21 -0.04 1.41 1.48 3kcvH1 ILE 39 H -0.35 0.66 0.06 -0.55 8.25 8.07 3kcvH1 ILE 39 HA -0.27 0.23 0.51 -0.75 4.18 3.90 3kcvH1 ILE 39 HB -0.16 0.16 0.25 -0.04 1.89 2.09 3kcvH1 ILE 39 HG12 -0.38 0.03 0.15 -0.04 1.49 1.25 3kcvH1 ILE 39 HG13 -0.75 0.09 0.12 -0.04 1.21 0.63 3kcvH1 ILE 39 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 3kcvH1 ILE 39 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.87 3kcvH1 THR 40 H -0.22 0.50 -0.38 -0.55 8.28 7.64 3kcvH1 THR 40 HA -0.42 0.01 0.45 -0.75 4.39 3.68 3kcvH1 THR 40 HB -0.30 0.17 0.19 -0.04 4.32 4.34 3kcvH1 THR 40 HG23 -0.96 -0.01 -0.15 -0.04 1.22 0.06 3kcvH1 ALA 41 H -0.24 0.45 -0.10 -0.55 8.40 7.96 3kcvH1 ALA 41 HA -0.15 -0.00 0.34 -0.75 4.34 3.77 3kcvH1 ALA 41 HB3 -0.04 -0.02 -0.11 -0.04 1.41 1.20 3kcvH1 GLY 42 H -0.16 0.60 -0.17 -0.55 8.43 8.16 3kcvH1 GLY 42 HA2 -0.04 -0.06 0.45 -0.51 4.01 3.85 3kcvH1 GLY 42 HA3 -0.10 0.20 0.44 -0.51 4.01 4.03 3kcvH1 VAL 43 H -0.22 0.57 -0.09 -0.55 8.24 7.95 3kcvH1 VAL 43 HA -0.39 0.04 0.49 -0.75 4.13 3.52 3kcvH1 VAL 43 HB -0.32 0.13 0.18 -0.04 2.12 2.07 3kcvH1 VAL 43 HG13 -0.39 -0.02 -0.16 -0.04 0.97 0.37 3kcvH1 VAL 43 HG23 -0.22 -0.01 0.07 -0.04 0.95 0.75 3kcvH1 PHE 44 H -0.15 0.60 -0.21 -0.55 8.34 8.04 3kcvH1 PHE 44 HA -0.22 0.01 0.38 -0.75 4.62 4.03 3kcvH1 PHE 44 HB2 -0.11 0.05 0.20 -0.04 3.15 3.24 3kcvH1 PHE 44 HB3 -0.12 0.07 0.02 -0.04 3.06 2.99 3kcvH1 PHE 44 HD2 -0.13 -0.08 -0.21 -0.04 7.28 6.82 3kcvH1 PHE 44 HE2 -0.08 0.04 -0.22 -0.04 7.38 7.07 3kcvH1 PHE 44 HZ -0.07 0.03 -0.12 -0.04 7.32 7.12 3kcvH1 ILE 45 H 0.02 0.81 0.04 -0.55 8.25 8.57 3kcvH1 ILE 45 HA -0.15 -0.01 0.41 -0.75 4.18 3.68 3kcvH1 ILE 45 HB 0.03 0.15 0.06 -0.04 1.89 2.09 3kcvH1 ILE 45 HG12 0.01 -0.11 -0.08 -0.04 1.49 1.27 3kcvH1 ILE 45 HG13 0.01 -0.01 0.01 -0.04 1.21 1.18 3kcvH1 ILE 45 HG23 0.13 -0.03 -0.36 -0.04 0.93 0.63 3kcvH1 ILE 45 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.67 3kcvH1 SER 46 H -0.09 0.48 -0.38 -0.55 8.46 7.93 3kcvH1 SER 46 HA -0.11 -0.02 0.51 -0.75 4.49 4.11 3kcvH1 SER 46 HB2 -0.26 0.18 0.17 -0.04 3.95 4.00 3kcvH1 SER 46 HB3 -0.24 -0.07 -0.03 -0.04 3.93 3.55 3kcvH1 ILE 47 H -0.25 0.68 -0.04 -0.55 8.25 8.10 3kcvH1 ILE 47 HA 0.19 -0.02 0.50 -0.75 4.18 4.10 3kcvH1 ILE 47 HB -0.15 0.18 0.20 -0.04 1.89 2.07 3kcvH1 ILE 47 HG12 0.00 -0.07 0.04 -0.04 1.49 1.42 3kcvH1 ILE 47 HG13 -0.63 0.23 0.09 -0.04 1.21 0.86 3kcvH1 ILE 47 HG23 -0.10 -0.02 -0.17 -0.04 0.93 0.59 3kcvH1 ILE 47 HD13 -0.13 -0.02 -0.04 -0.04 0.88 0.64 3kcvH1 ALA 48 H -0.20 0.47 -0.24 -0.55 8.40 7.88 3kcvH1 ALA 48 HA -0.17 0.02 0.48 -0.75 4.34 3.92 3kcvH1 ALA 48 HB3 -1.06 0.06 0.24 -0.04 1.41 0.61 3kcvH1 PHE 49 H -0.00 0.39 -0.16 -0.55 8.34 8.01 3kcvH1 PHE 49 HA 0.37 0.03 0.40 -0.75 4.62 4.67 3kcvH1 PHE 49 HB2 0.22 0.09 0.20 -0.04 3.15 3.61 3kcvH1 PHE 49 HB3 0.42 0.00 -0.04 -0.04 3.06 3.40 3kcvH1 PHE 49 HD2 0.34 -0.01 0.09 -0.04 7.28 7.66 3kcvH1 PHE 49 HE2 -0.07 -0.04 -0.15 -0.04 7.38 7.07 3kcvH1 PHE 49 HZ -0.11 0.06 -0.06 -0.04 7.32 7.16 3kcvH1 VAL 50 H 0.23 0.68 -0.04 -0.55 8.24 8.56 3kcvH1 VAL 50 HA 0.47 -0.00 0.47 -0.75 4.13 4.32 3kcvH1 VAL 50 HB 0.27 0.10 0.15 -0.04 2.12 2.60 3kcvH1 VAL 50 HG13 0.42 -0.01 -0.16 -0.04 0.97 1.18 3kcvH1 VAL 50 HG23 0.18 0.02 -0.03 -0.04 0.95 1.08 3kcvH1 PHE 51 H 0.35 0.62 -0.18 -0.55 8.34 8.57 3kcvH1 PHE 51 HA 0.15 -0.03 0.36 -0.75 4.62 4.34 3kcvH1 PHE 51 HB2 0.05 0.09 0.12 -0.04 3.15 3.37 3kcvH1 PHE 51 HB3 0.05 0.18 0.03 -0.04 3.06 3.29 3kcvH1 PHE 51 HD2 0.03 0.09 0.09 -0.04 7.28 7.45 3kcvH1 PHE 51 HE2 0.00 -0.02 0.03 -0.04 7.38 7.35 3kcvH1 PHE 51 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 3kcvH1 TYR 52 H 0.40 0.40 -0.33 -0.55 8.29 8.20 3kcvH1 TYR 52 HA -0.06 0.03 0.45 -0.75 4.56 4.23 3kcvH1 TYR 52 HB2 0.19 0.02 0.03 -0.04 3.06 3.26 3kcvH1 TYR 52 HB3 0.37 0.15 0.17 -0.04 2.98 3.64 3kcvH1 TYR 52 HD2 0.16 -0.02 -0.25 -0.04 7.15 7.00 3kcvH1 TYR 52 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 3kcvH1 ILE 53 H 0.25 0.56 -0.07 -0.55 8.25 8.44 3kcvH1 ILE 53 HA -0.38 0.04 0.40 -0.75 4.18 3.49 3kcvH1 ILE 53 HB -0.41 0.09 0.12 -0.04 1.89 1.65 3kcvH1 ILE 53 HG12 0.05 0.13 -0.02 -0.04 1.49 1.61 3kcvH1 ILE 53 HG13 -0.48 -0.08 -0.09 -0.04 1.21 0.52 3kcvH1 ILE 53 HG23 -1.88 -0.02 -0.24 -0.04 0.93 -1.25 3kcvH1 ILE 53 HD13 -0.14 -0.02 -0.17 -0.04 0.88 0.51 3kcvH1 THR 54 H 0.19 0.68 -0.15 -0.55 8.28 8.45 3kcvH1 THR 54 HA 0.35 -0.05 0.35 -0.75 4.39 4.29 3kcvH1 THR 54 HB 0.42 0.12 0.14 -0.04 4.32 4.95 3kcvH1 THR 54 HG23 0.26 -0.02 -0.13 -0.04 1.22 1.29 3kcvH1 ALA 55 H -0.06 0.59 -0.15 -0.55 8.40 8.23 3kcvH1 ALA 55 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 3kcvH1 ALA 55 HB3 -0.24 -0.01 0.06 -0.04 1.41 1.19 3kcvH1 THR 56 H -0.27 0.42 -0.44 -0.55 8.28 7.44 3kcvH1 THR 56 HA -0.16 0.10 0.64 -0.75 4.39 4.21 3kcvH1 THR 56 HB -0.26 -0.12 0.15 -0.04 4.32 4.05 3kcvH1 THR 56 HG23 -0.41 0.00 -0.02 -0.04 1.22 0.74 3kcvH1 THR 57 H -0.08 0.40 -0.44 -0.55 8.28 7.61 3kcvH1 THR 57 HA -0.09 0.08 0.93 -0.75 4.39 4.56 3kcvH1 THR 57 HB 0.07 0.11 0.12 -0.04 4.32 4.58 3kcvH1 THR 57 HG23 0.10 -0.04 -0.28 -0.04 1.22 0.95 3kcvH1 GLY 58 H -0.03 0.17 0.08 -0.55 8.43 8.10 3kcvH1 GLY 58 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.83 3kcvH1 GLY 58 HA3 0.00 0.20 0.80 -0.51 4.01 4.50 3kcvH1 THR 59 H -0.04 0.22 -0.18 -0.55 8.28 7.74 3kcvH1 THR 59 HA -0.02 0.14 0.63 -0.75 4.39 4.39 3kcvH1 THR 59 HB -0.04 -0.04 0.10 -0.04 4.32 4.29 3kcvH1 THR 59 HG23 -0.08 0.00 -0.14 -0.04 1.22 0.96 3kcvH1 GLY 60 H -0.00 0.09 -0.68 -0.55 8.43 7.29 3kcvH1 GLY 60 HA2 0.01 0.10 0.33 -0.51 4.01 3.94 3kcvH1 GLY 60 HA3 0.01 0.01 0.25 -0.51 4.01 3.77 3kcvH1 THR 61 H 0.00 0.09 -0.06 -0.55 8.28 7.77 3kcvH1 THR 61 HA 0.01 0.07 0.40 -0.75 4.39 4.11 3kcvH1 THR 61 HB 0.00 0.02 -0.12 -0.04 4.32 4.17 3kcvH1 THR 61 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 3kcvH1 MET 62 H 0.00 0.00 -0.51 -0.55 8.47 7.42 3kcvH1 MET 62 HA -0.00 0.02 0.33 -0.75 4.52 4.12 3kcvH1 MET 62 HB2 -0.01 0.07 -0.01 -0.04 2.15 2.15 3kcvH1 MET 62 HB3 -0.02 0.00 -0.13 -0.04 2.03 1.84 3kcvH1 MET 62 HG2 -0.02 -0.02 -0.01 -0.04 2.63 2.55 3kcvH1 MET 62 HG3 -0.01 -0.03 -0.03 -0.04 2.56 2.45 3kcvH1 MET 62 HE3 -0.04 0.00 -0.21 -0.04 2.10 1.80 3kcvH1 PRO 63 HA 0.05 0.07 0.51 -0.51 4.44 4.57 3kcvH1 PRO 63 HB2 -0.00 -0.23 0.11 -0.04 2.28 2.12 3kcvH1 PRO 63 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 3kcvH1 PRO 63 HG2 0.00 0.01 0.10 -0.04 2.03 2.11 3kcvH1 PRO 63 HG3 0.01 0.10 0.11 -0.04 2.03 2.22 3kcvH1 PRO 63 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 3kcvH1 PRO 63 HD3 0.00 0.23 0.20 -0.04 3.65 4.05 3kcvH1 PHE 64 H 0.19 0.16 0.19 -0.55 8.34 8.32 3kcvH1 PHE 64 HA -0.02 0.16 0.36 -0.75 4.62 4.37 3kcvH1 PHE 64 HB2 -0.01 0.09 0.16 -0.04 3.15 3.35 3kcvH1 PHE 64 HB3 -0.01 -0.13 0.18 -0.04 3.06 3.05 3kcvH1 PHE 64 HD2 -0.01 -0.03 0.02 -0.04 7.28 7.22 3kcvH1 PHE 64 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 3kcvH1 PHE 64 HZ -0.00 0.09 -0.02 -0.04 7.32 7.34 3kcvH1 GLY 65 H 0.02 0.04 -0.16 -0.55 8.43 7.79 3kcvH1 GLY 65 HA2 -0.47 0.08 0.42 -0.51 4.01 3.53 3kcvH1 GLY 65 HA3 -0.14 0.01 0.30 -0.51 4.01 3.67 3kcvH1 MET 66 H -0.07 0.07 -0.08 -0.55 8.47 7.85 3kcvH1 MET 66 HA -0.08 -0.04 0.14 -0.75 4.52 3.79 3kcvH1 MET 66 HB2 -0.04 0.00 0.13 -0.04 2.15 2.21 3kcvH1 MET 66 HB3 -0.04 0.06 -0.04 -0.04 2.03 1.97 3kcvH1 MET 66 HG2 -0.03 0.03 0.03 -0.04 2.63 2.62 3kcvH1 MET 66 HG3 -0.04 0.01 0.04 -0.04 2.56 2.52 3kcvH1 MET 66 HE3 -0.02 -0.03 0.07 -0.04 2.10 2.07 3kcvH1 ALA 67 H -0.09 0.51 -0.40 -0.55 8.40 7.88 3kcvH1 ALA 67 HA -0.09 0.00 0.46 -0.75 4.34 3.97 3kcvH1 ALA 67 HB3 -0.06 0.01 -0.00 -0.04 1.41 1.32 3kcvH1 LYS 68 H -0.23 0.62 0.15 -0.55 8.42 8.40 3kcvH1 LYS 68 HA -0.05 0.02 0.63 -0.75 4.32 4.16 3kcvH1 LYS 68 HB2 -0.49 0.12 0.30 -0.04 1.87 1.75 3kcvH1 LYS 68 HB3 -0.25 -0.12 0.14 -0.04 1.79 1.52 3kcvH1 LYS 68 HG2 -0.26 0.07 0.09 -0.04 1.46 1.32 3kcvH1 LYS 68 HG3 -0.01 -0.03 0.13 -0.04 1.46 1.50 3kcvH1 LYS 68 HD2 -0.08 -0.12 -0.07 -0.04 1.69 1.39 3kcvH1 LYS 68 HD3 -0.18 0.13 0.10 -0.04 1.68 1.68 3kcvH1 LYS 68 HE2 0.23 -0.01 0.01 -0.04 2.99 3.18 3kcvH1 LYS 68 HE3 0.18 -0.01 0.01 -0.04 2.99 3.12 3kcvH1 LEU 69 H -0.19 0.46 0.01 -0.55 8.37 8.11 3kcvH1 LEU 69 HA -0.12 -0.03 0.35 -0.75 4.35 3.79 3kcvH1 LEU 69 HB2 -0.11 -0.05 -0.07 -0.04 1.64 1.36 3kcvH1 LEU 69 HB3 -0.09 0.16 0.02 -0.04 1.64 1.69 3kcvH1 LEU 69 HG -0.07 0.01 -0.20 -0.04 1.64 1.34 3kcvH1 LEU 69 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 3kcvH1 LEU 69 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.72 3kcvH1 VAL 70 H -0.09 0.60 -0.24 -0.55 8.24 7.95 3kcvH1 VAL 70 HA -0.09 -0.06 0.40 -0.75 4.13 3.63 3kcvH1 VAL 70 HB -0.10 0.16 0.10 -0.04 2.12 2.25 3kcvH1 VAL 70 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.73 3kcvH1 VAL 70 HG23 -0.07 0.02 0.05 -0.04 0.95 0.92 3kcvH1 GLY 71 H -0.08 0.58 -0.07 -0.55 8.43 8.31 3kcvH1 GLY 71 HA2 -0.09 -0.01 0.51 -0.51 4.01 3.91 3kcvH1 GLY 71 HA3 0.04 0.08 0.38 -0.51 4.01 4.01 3kcvH1 GLY 72 H -0.01 0.68 -0.01 -0.55 8.43 8.54 3kcvH1 GLY 72 HA2 -0.20 -0.04 0.36 -0.51 4.01 3.62 3kcvH1 GLY 72 HA3 -0.19 0.11 0.32 -0.51 4.01 3.74 3kcvH1 ILE 73 H -0.08 0.66 -0.15 -0.55 8.25 8.14 3kcvH1 ILE 73 HA -0.06 -0.04 0.50 -0.75 4.18 3.84 3kcvH1 ILE 73 HB -0.09 0.16 0.17 -0.04 1.89 2.09 3kcvH1 ILE 73 HG12 -0.07 -0.08 -0.01 -0.04 1.49 1.29 3kcvH1 ILE 73 HG13 -0.07 0.01 0.03 -0.04 1.21 1.14 3kcvH1 ILE 73 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.63 3kcvH1 ILE 73 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.60 3kcvH1 CYS 74 H -0.14 0.61 -0.10 -0.55 8.50 8.31 3kcvH1 CYS 74 HA -0.17 -0.03 0.45 -0.75 4.58 4.07 3kcvH1 CYS 74 HB2 -0.44 0.18 0.07 -0.04 2.97 2.75 3kcvH1 CYS 74 HB3 -1.94 -0.11 -0.03 -0.04 2.97 0.86 3kcvH1 PHE 75 H 0.09 0.45 -0.33 -0.55 8.34 7.99 3kcvH1 PHE 75 HA -0.01 0.09 0.40 -0.75 4.62 4.35 3kcvH1 PHE 75 HB2 -0.21 0.09 0.04 -0.04 3.15 3.02 3kcvH1 PHE 75 HB3 -0.23 0.17 0.09 -0.04 3.06 3.05 3kcvH1 PHE 75 HD2 -0.34 0.05 -0.29 -0.04 7.28 6.66 3kcvH1 PHE 75 HE2 -0.83 -0.04 -0.06 -0.04 7.38 6.40 3kcvH1 PHE 75 HZ -0.28 -0.10 -0.00 -0.04 7.32 6.90 3kcvH1 SER 76 H 0.08 0.49 -0.25 -0.55 8.46 8.23 3kcvH1 SER 76 HA 0.11 -0.07 0.30 -0.75 4.49 4.08 3kcvH1 SER 76 HB2 0.04 -0.05 0.01 -0.04 3.95 3.91 3kcvH1 SER 76 HB3 0.04 0.04 0.15 -0.04 3.93 4.12 3kcvH1 LEU 77 H 0.04 0.48 -0.52 -0.55 8.37 7.82 3kcvH1 LEU 77 HA -0.04 -0.01 0.38 -0.75 4.35 3.93 3kcvH1 LEU 77 HB2 0.19 0.16 0.15 -0.04 1.64 2.09 3kcvH1 LEU 77 HB3 0.03 -0.00 0.07 -0.04 1.64 1.69 3kcvH1 LEU 77 HG -0.06 0.00 0.00 -0.04 1.64 1.54 3kcvH1 LEU 77 HD13 -0.21 -0.00 -0.12 -0.04 0.93 0.55 3kcvH1 LEU 77 HD23 -0.15 -0.03 -0.10 -0.04 0.89 0.57 3kcvH1 GLY 78 H -0.21 0.47 -0.10 -0.55 8.43 8.04 3kcvH1 GLY 78 HA2 -0.23 0.04 0.30 -0.51 4.01 3.61 3kcvH1 GLY 78 HA3 -0.27 0.07 0.27 -0.51 4.01 3.58 3kcvH1 LEU 79 H -0.07 0.30 -0.18 -0.55 8.37 7.87 3kcvH1 LEU 79 HA 0.01 -0.00 0.56 -0.75 4.35 4.17 3kcvH1 LEU 79 HB2 0.07 -0.02 0.08 -0.04 1.64 1.73 3kcvH1 LEU 79 HB3 0.05 0.11 0.00 -0.04 1.64 1.76 3kcvH1 LEU 79 HG 0.06 -0.03 0.06 -0.04 1.64 1.68 3kcvH1 LEU 79 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 3kcvH1 LEU 79 HD23 0.08 0.03 0.01 -0.04 0.89 0.97 3kcvH1 ILE 80 H -0.04 0.63 -0.08 -0.55 8.25 8.20 3kcvH1 ILE 80 HA -0.00 0.04 0.47 -0.75 4.18 3.93 3kcvH1 ILE 80 HB -0.06 0.14 0.15 -0.04 1.89 2.09 3kcvH1 ILE 80 HG12 0.03 0.03 0.05 -0.04 1.49 1.56 3kcvH1 ILE 80 HG13 -0.00 0.11 -0.01 -0.04 1.21 1.26 3kcvH1 ILE 80 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3kcvH1 ILE 80 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.64 3kcvH1 LEU 81 H -0.20 0.57 -0.22 -0.55 8.37 7.97 3kcvH1 LEU 81 HA -0.31 0.05 0.41 -0.75 4.35 3.75 3kcvH1 LEU 81 HB2 -0.56 0.10 0.12 -0.04 1.64 1.26 3kcvH1 LEU 81 HB3 -1.85 -0.04 -0.09 -0.04 1.64 -0.38 3kcvH1 LEU 81 HG -1.47 -0.03 -0.07 -0.04 1.64 0.03 3kcvH1 LEU 81 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.49 3kcvH1 LEU 81 HD23 -0.45 0.00 -0.10 -0.04 0.89 0.30 3kcvH1 CYS 82 H 0.00 0.53 -0.05 -0.55 8.50 8.44 3kcvH1 CYS 82 HA 0.43 -0.07 0.30 -0.75 4.58 4.48 3kcvH1 CYS 82 HB2 0.09 0.08 0.16 -0.04 2.97 3.27 3kcvH1 CYS 82 HB3 0.12 0.00 -0.07 -0.04 2.97 2.98 3kcvH1 VAL 83 H 0.04 0.50 -0.40 -0.55 8.24 7.83 3kcvH1 VAL 83 HA 0.07 0.05 0.54 -0.75 4.13 4.03 3kcvH1 VAL 83 HB 0.03 0.11 0.16 -0.04 2.12 2.38 3kcvH1 VAL 83 HG13 0.02 0.02 -0.15 -0.04 0.97 0.81 3kcvH1 VAL 83 HG23 0.08 -0.02 0.00 -0.04 0.95 0.98 3kcvH1 VAL 84 H -0.00 0.59 0.07 -0.55 8.24 8.35 3kcvH1 VAL 84 HA -0.00 0.06 0.44 -0.75 4.13 3.87 3kcvH1 VAL 84 HB -0.03 0.18 0.14 -0.04 2.12 2.38 3kcvH1 VAL 84 HG13 -0.02 -0.03 0.12 -0.04 0.97 1.00 3kcvH1 VAL 84 HG23 -0.01 -0.02 0.00 -0.04 0.95 0.88 3kcvH1 CYS 85 H 0.07 -0.01 -1.13 -0.55 8.50 6.88 3kcvH1 CYS 85 HA 0.05 0.12 0.74 -0.75 4.58 4.74 3kcvH1 CYS 85 HB2 0.28 0.40 -0.08 -0.04 2.97 3.53 3kcvH1 CYS 85 HB3 0.25 -0.12 -0.03 -0.04 2.97 3.02 3kcvH1 GLY 86 H 0.08 0.26 0.05 -0.55 8.43 8.27 3kcvH1 GLY 86 HA2 0.06 0.04 0.40 -0.51 4.01 4.00 3kcvH1 GLY 86 HA3 0.05 -0.01 0.42 -0.51 4.01 3.96 3kcvH1 ALA 87 H 0.12 0.29 0.00 -0.55 8.40 8.26 3kcvH1 ALA 87 HA -0.03 0.08 0.74 -0.75 4.34 4.38 3kcvH1 ALA 87 HB3 -0.12 -0.01 -0.02 -0.04 1.41 1.23 3kcvH1 ASP 88 H -0.03 0.26 -0.15 -0.55 8.40 7.93 3kcvH1 ASP 88 HA 0.04 0.17 0.72 -0.75 4.63 4.81 3kcvH1 ASP 88 HB2 0.04 0.08 -0.04 -0.04 2.71 2.75 3kcvH1 ASP 88 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 3kcvH1 LEU 89 H 0.05 0.27 0.06 -0.55 8.37 8.20 3kcvH1 LEU 89 HA 0.07 0.17 0.98 -0.75 4.35 4.82 3kcvH1 LEU 89 HB2 0.07 0.06 -0.09 -0.04 1.64 1.64 3kcvH1 LEU 89 HB3 0.08 -0.01 0.07 -0.04 1.64 1.74 3kcvH1 LEU 89 HG 0.20 0.03 -0.29 -0.04 1.64 1.54 3kcvH1 LEU 89 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.94 3kcvH1 LEU 89 HD23 0.05 0.00 -0.07 -0.04 0.89 0.84 3kcvH1 PHE 90 H 0.18 0.20 0.05 -0.55 8.34 8.22 3kcvH1 PHE 90 HA -0.27 -0.02 0.29 -0.75 4.62 3.87 3kcvH1 PHE 90 HB2 0.03 0.05 0.11 -0.04 3.15 3.29 3kcvH1 PHE 90 HB3 -0.02 -0.04 0.12 -0.04 3.06 3.08 3kcvH1 PHE 90 HD2 -0.14 -0.02 -0.02 -0.04 7.28 7.05 3kcvH1 PHE 90 HE2 -0.27 0.02 -0.04 -0.04 7.38 7.04 3kcvH1 PHE 90 HZ -0.34 0.02 -0.04 -0.04 7.32 6.92 3kcvH1 THR 91 H -0.63 0.11 0.09 -0.55 8.28 7.30 3kcvH1 THR 91 HA -0.43 -0.00 0.35 -0.75 4.39 3.56 3kcvH1 THR 91 HB -0.33 0.16 -0.01 -0.04 4.32 4.09 3kcvH1 THR 91 HG23 -0.21 -0.01 0.09 -0.04 1.22 1.06 3kcvH1 SER 92 H -0.04 0.70 -0.38 -0.55 8.46 8.20 3kcvH1 SER 92 HA 0.03 0.02 0.15 -0.75 4.49 3.94 3kcvH1 SER 92 HB2 0.07 0.04 0.00 -0.04 3.95 4.03 3kcvH1 SER 92 HB3 0.08 -0.03 0.02 -0.04 3.93 3.97 3kcvH1 THR 93 H 0.01 -0.01 -0.67 -0.55 8.28 7.06 3kcvH1 THR 93 HA 0.07 0.23 0.57 -0.75 4.39 4.51 3kcvH1 THR 93 HB 0.08 -0.03 0.10 -0.04 4.32 4.43 3kcvH1 THR 93 HG23 0.12 0.03 -0.10 -0.04 1.22 1.22 3kcvH1 VAL 94 H 0.01 0.62 -0.09 -0.55 8.24 8.23 3kcvH1 VAL 94 HA 0.09 0.02 0.18 -0.75 4.13 3.67 3kcvH1 VAL 94 HB 0.01 0.14 0.18 -0.04 2.12 2.41 3kcvH1 VAL 94 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.88 3kcvH1 VAL 94 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.94 3kcvH1 LEU 95 H 0.01 0.18 -0.13 -0.55 8.37 7.88 3kcvH1 LEU 95 HA -0.06 0.07 0.46 -0.75 4.35 4.06 3kcvH1 LEU 95 HB2 0.10 0.05 0.03 -0.04 1.64 1.79 3kcvH1 LEU 95 HB3 -0.52 0.05 0.06 -0.04 1.64 1.19 3kcvH1 LEU 95 HG -0.07 -0.10 0.06 -0.04 1.64 1.49 3kcvH1 LEU 95 HD13 -0.27 0.04 -0.02 -0.04 0.93 0.64 3kcvH1 LEU 95 HD23 -0.23 -0.02 -0.19 -0.04 0.89 0.42 3kcvH1 ILE 96 H 0.07 0.21 -0.17 -0.55 8.25 7.81 3kcvH1 ILE 96 HA 0.04 0.06 0.51 -0.75 4.18 4.04 3kcvH1 ILE 96 HB -0.02 0.19 0.16 -0.04 1.89 2.18 3kcvH1 ILE 96 HG12 -1.01 0.07 0.02 -0.04 1.49 0.53 3kcvH1 ILE 96 HG13 -0.96 0.01 0.05 -0.04 1.21 0.26 3kcvH1 ILE 96 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 3kcvH1 ILE 96 HD13 0.06 -0.05 -0.04 -0.04 0.88 0.80 3kcvH1 VAL 97 H 0.06 0.36 -0.22 -0.55 8.24 7.88 3kcvH1 VAL 97 HA 0.08 0.02 0.53 -0.75 4.13 4.00 3kcvH1 VAL 97 HB 0.09 0.05 0.03 -0.04 2.12 2.24 3kcvH1 VAL 97 HG13 0.07 0.03 -0.02 -0.04 0.97 1.01 3kcvH1 VAL 97 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.95 3kcvH1 VAL 98 H 0.06 0.36 -0.18 -0.55 8.24 7.93 3kcvH1 VAL 98 HA 0.11 0.02 0.67 -0.75 4.13 4.18 3kcvH1 VAL 98 HB 0.05 0.19 0.22 -0.04 2.12 2.54 3kcvH1 VAL 98 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 3kcvH1 VAL 98 HG23 0.10 -0.00 0.06 -0.04 0.95 1.06 3kcvH1 ALA 99 H 0.11 0.48 -0.11 -0.55 8.40 8.32 3kcvH1 ALA 99 HA 0.12 0.02 0.23 -0.75 4.34 3.95 3kcvH1 ALA 99 HB3 0.16 0.03 0.16 -0.04 1.41 1.72 3kcvH1 LYS 100 H 0.09 0.64 0.16 -0.55 8.42 8.75 3kcvH1 LYS 100 HA 0.08 0.07 0.26 -0.75 4.32 3.98 3kcvH1 LYS 100 HB2 0.10 0.04 0.13 -0.04 1.87 2.10 3kcvH1 LYS 100 HB3 0.08 0.00 -0.06 -0.04 1.79 1.77 3kcvH1 LYS 100 HG2 0.12 0.00 0.03 -0.04 1.46 1.57 3kcvH1 LYS 100 HG3 0.16 0.01 0.04 -0.04 1.46 1.62 3kcvH1 LYS 100 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 3kcvH1 LYS 100 HD3 0.08 -0.00 -0.03 -0.04 1.68 1.69 3kcvH1 LYS 100 HE2 0.09 0.01 -0.00 -0.04 2.99 3.05 3kcvH1 LYS 100 HE3 0.09 0.01 -0.00 -0.04 2.99 3.05 3kcvH1 ALA 101 H 0.07 0.17 -0.09 -0.55 8.40 8.00 3kcvH1 ALA 101 HA 0.04 0.08 0.48 -0.75 4.34 4.19 3kcvH1 ALA 101 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 3kcvH1 SER 102 H 0.07 0.21 -0.78 -0.55 8.46 7.41 3kcvH1 SER 102 HA 0.07 0.25 0.31 -0.75 4.49 4.36 3kcvH1 SER 102 HB2 0.04 0.14 -0.13 -0.04 3.95 3.96 3kcvH1 SER 102 HB3 0.04 -0.08 0.20 -0.04 3.93 4.04 3kcvH1 GLY 103 H 0.06 0.36 -0.10 -0.55 8.43 8.20 3kcvH1 GLY 103 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 3kcvH1 GLY 103 HA3 0.02 0.11 0.55 -0.51 4.01 4.17 3kcvH1 ARG 104 H 0.02 0.35 -0.86 -0.55 8.46 7.42 3kcvH1 ARG 104 HA -0.02 0.02 0.46 -0.75 4.34 4.05 3kcvH1 ARG 104 HB2 0.02 0.17 0.18 -0.04 1.90 2.23 3kcvH1 ARG 104 HB3 0.01 -0.04 0.11 -0.04 1.80 1.85 3kcvH1 ARG 104 HG2 0.01 -0.04 0.08 -0.04 1.67 1.68 3kcvH1 ARG 104 HG3 -0.00 -0.09 0.13 -0.04 1.67 1.66 3kcvH1 ARG 104 HD2 0.00 -0.07 0.03 -0.04 3.22 3.14 3kcvH1 ARG 104 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 3kcvH1 ILE 105 H -0.01 0.04 -1.68 -0.55 8.25 6.04 3kcvH1 ILE 105 HA -0.00 0.12 0.67 -0.75 4.18 4.22 3kcvH1 ILE 105 HB 0.03 0.02 -0.25 -0.04 1.89 1.65 3kcvH1 ILE 105 HG12 0.03 -0.07 -0.51 -0.04 1.49 0.90 3kcvH1 ILE 105 HG13 0.02 0.01 -0.24 -0.04 1.21 0.95 3kcvH1 ILE 105 HG23 0.07 -0.00 -0.02 -0.04 0.93 0.94 3kcvH1 ILE 105 HD13 0.04 0.05 -0.07 -0.04 0.88 0.86 3kcvH1 THR 106 H -0.04 0.18 -0.05 -0.55 8.28 7.83 3kcvH1 THR 106 HA -0.15 0.11 0.36 -0.75 4.39 3.96 3kcvH1 THR 106 HB -0.07 0.13 0.10 -0.04 4.32 4.43 3kcvH1 THR 106 HG23 -0.03 -0.06 0.00 -0.04 1.22 1.09 3kcvH1 TRP 107 H -0.08 0.16 0.18 -0.55 7.97 7.69 3kcvH1 TRP 107 HA -0.15 0.18 0.21 -0.75 4.62 4.11 3kcvH1 TRP 107 HB2 -0.15 -0.03 0.17 -0.04 3.23 3.18 3kcvH1 TRP 107 HB3 -0.18 0.00 0.02 -0.04 3.23 3.03 3kcvH1 TRP 107 HD1 -0.15 0.09 0.02 -0.04 7.22 7.13 3kcvH1 TRP 107 HE1 -0.18 0.04 0.00 -0.04 10.20 10.01 3kcvH1 TRP 107 HE3 -0.17 -0.04 0.02 -0.04 7.59 7.36 3kcvH1 TRP 107 HZ2 -0.42 0.03 -0.03 -0.04 7.44 6.99 3kcvH1 TRP 107 HZ3 -0.20 -0.00 0.00 -0.04 7.13 6.89 3kcvH1 TRP 107 HH2 -0.38 0.02 -0.00 -0.04 7.19 6.78 3kcvH1 GLY 108 H 0.05 0.10 -0.18 -0.55 8.43 7.85 3kcvH1 GLY 108 HA2 -0.08 0.04 0.44 -0.51 4.01 3.90 3kcvH1 GLY 108 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 3kcvH1 GLN 109 H -0.01 0.24 -0.19 -0.55 8.47 7.96 3kcvH1 GLN 109 HA -0.03 0.03 0.55 -0.75 4.36 4.16 3kcvH1 GLN 109 HB2 -0.01 0.09 -0.00 -0.04 2.15 2.18 3kcvH1 GLN 109 HB3 -0.00 0.04 -0.02 -0.04 2.02 1.99 3kcvH1 GLN 109 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.37 3kcvH1 GLN 109 HG3 -0.02 -0.08 -0.00 -0.04 2.39 2.24 3kcvH1 GLN 109 HE21 -0.01 0.03 0.01 -0.04 6.97 6.97 3kcvH1 GLN 109 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 3kcvH1 LEU 110 H -0.01 0.28 -0.53 -0.55 8.37 7.57 3kcvH1 LEU 110 HA -0.01 0.08 0.50 -0.75 4.35 4.16 3kcvH1 LEU 110 HB2 0.11 0.17 -0.13 -0.04 1.64 1.74 3kcvH1 LEU 110 HB3 0.01 0.07 0.05 -0.04 1.64 1.72 3kcvH1 LEU 110 HG 0.03 0.02 -0.03 -0.04 1.64 1.62 3kcvH1 LEU 110 HD13 0.22 -0.02 -0.08 -0.04 0.93 1.01 3kcvH1 LEU 110 HD23 -0.16 -0.03 -0.12 -0.04 0.89 0.53 3kcvH1 ALA 111 H -0.19 0.19 -0.38 -0.55 8.40 7.47 3kcvH1 ALA 111 HA -0.90 0.13 0.82 -0.75 4.34 3.64 3kcvH1 ALA 111 HB3 -0.55 -0.02 0.11 -0.04 1.41 0.91 3kcvH1 LYS 112 H -0.17 0.31 0.18 -0.55 8.42 8.19 3kcvH1 LYS 112 HA -0.04 -0.00 0.43 -0.75 4.32 3.94 3kcvH1 LYS 112 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 3kcvH1 LYS 112 HB3 -0.02 0.04 0.12 -0.04 1.79 1.89 3kcvH1 LYS 112 HG2 -0.05 0.05 -0.49 -0.04 1.46 0.93 3kcvH1 LYS 112 HG3 0.01 -0.06 -0.13 -0.04 1.46 1.24 3kcvH1 LYS 112 HD2 0.01 0.13 0.00 -0.04 1.69 1.79 3kcvH1 LYS 112 HD3 0.01 -0.06 0.02 -0.04 1.68 1.62 3kcvH1 LYS 112 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 3kcvH1 LYS 112 HE3 -0.02 -0.01 0.11 -0.04 2.99 3.03 3kcvH1 ASN 113 H 0.08 0.32 0.24 -0.55 8.53 8.63 3kcvH1 ASN 113 HA 0.13 -0.02 0.18 -0.75 4.76 4.30 3kcvH1 ASN 113 HB2 0.16 0.15 0.11 -0.04 2.88 3.26 3kcvH1 ASN 113 HB3 0.17 -0.08 0.15 -0.04 2.79 3.00 3kcvH1 ASN 113 HD21 0.09 0.04 0.07 -0.04 7.03 7.18 3kcvH1 ASN 113 HD22 0.10 0.09 0.02 -0.04 7.74 7.92 3kcvH1 TRP 114 H 0.32 0.36 -1.03 -0.55 7.97 7.06 3kcvH1 TRP 114 HA 0.09 0.01 0.28 -0.75 4.62 4.25 3kcvH1 TRP 114 HB2 0.02 0.09 -0.01 -0.04 3.23 3.29 3kcvH1 TRP 114 HB3 0.09 -0.03 -0.06 -0.04 3.23 3.19 3kcvH1 TRP 114 HD1 -0.01 -0.01 -0.09 -0.04 7.22 7.07 3kcvH1 TRP 114 HE1 -0.10 0.06 0.01 -0.04 10.20 10.12 3kcvH1 TRP 114 HE3 -0.09 -0.01 -0.03 -0.04 7.59 7.41 3kcvH1 TRP 114 HZ2 -0.21 0.02 0.01 -0.04 7.44 7.21 3kcvH1 TRP 114 HZ3 -0.19 0.01 -0.01 -0.04 7.13 6.89 3kcvH1 TRP 114 HH2 -0.25 0.02 0.00 -0.04 7.19 6.92 3kcvH1 LEU 115 H 0.28 0.30 -0.12 -0.55 8.37 8.28 3kcvH1 LEU 115 HA 0.29 0.04 0.40 -0.75 4.35 4.32 3kcvH1 LEU 115 HB2 0.15 0.04 0.09 -0.04 1.64 1.88 3kcvH1 LEU 115 HB3 0.13 0.01 0.04 -0.04 1.64 1.78 3kcvH1 LEU 115 HG 0.09 0.00 -0.19 -0.04 1.64 1.50 3kcvH1 LEU 115 HD13 0.16 -0.01 0.03 -0.04 0.93 1.08 3kcvH1 LEU 115 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 3kcvH1 ASN 116 H 0.20 0.14 -0.20 -0.55 8.53 8.12 3kcvH1 ASN 116 HA 0.25 0.02 0.45 -0.75 4.76 4.73 3kcvH1 ASN 116 HB2 0.14 -0.06 0.12 -0.04 2.88 3.03 3kcvH1 ASN 116 HB3 0.20 0.15 0.14 -0.04 2.79 3.24 3kcvH1 ASN 116 HD21 -0.07 -0.01 -0.02 -0.04 7.03 6.89 3kcvH1 ASN 116 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 3kcvH1 VAL 117 H 0.26 0.58 -0.16 -0.55 8.24 8.38 3kcvH1 VAL 117 HA 0.15 0.06 0.40 -0.75 4.13 3.98 3kcvH1 VAL 117 HB 0.20 0.07 0.14 -0.04 2.12 2.49 3kcvH1 VAL 117 HG13 0.08 -0.03 -0.17 -0.04 0.97 0.81 3kcvH1 VAL 117 HG23 0.18 0.11 -0.10 -0.04 0.95 1.10 3kcvH1 TYR 118 H 0.40 0.76 0.10 -0.55 8.29 9.00 3kcvH1 TYR 118 HA -0.01 -0.05 0.42 -0.75 4.56 4.16 3kcvH1 TYR 118 HB2 0.15 0.06 0.13 -0.04 3.06 3.35 3kcvH1 TYR 118 HB3 0.11 0.07 0.13 -0.04 2.98 3.25 3kcvH1 TYR 118 HD2 -0.67 -0.02 -0.02 -0.04 7.15 6.40 3kcvH1 TYR 118 HE2 -0.43 -0.02 -0.04 -0.04 6.85 6.31 3kcvH1 PHE 119 H 0.41 0.57 -0.19 -0.55 8.34 8.58 3kcvH1 PHE 119 HA 0.01 -0.01 0.45 -0.75 4.62 4.31 3kcvH1 PHE 119 HB2 0.17 0.06 0.13 -0.04 3.15 3.48 3kcvH1 PHE 119 HB3 0.27 0.11 0.15 -0.04 3.06 3.55 3kcvH1 PHE 119 HD2 0.32 0.01 -0.04 -0.04 7.28 7.53 3kcvH1 PHE 119 HE2 0.10 0.00 -0.03 -0.04 7.38 7.41 3kcvH1 PHE 119 HZ 0.07 0.01 -0.02 -0.04 7.32 7.34 3kcvH1 GLY 120 H 0.26 0.59 -0.06 -0.55 8.43 8.68 3kcvH1 GLY 120 HA2 -0.64 -0.02 0.44 -0.51 4.01 3.28 3kcvH1 GLY 120 HA3 -0.51 0.08 0.34 -0.51 4.01 3.41 3kcvH1 ASN 121 H -0.08 0.74 -0.15 -0.55 8.53 8.49 3kcvH1 ASN 121 HA -0.13 0.08 0.50 -0.75 4.76 4.46 3kcvH1 ASN 121 HB2 -0.17 0.22 0.24 -0.04 2.88 3.13 3kcvH1 ASN 121 HB3 -0.08 -0.10 0.06 -0.04 2.79 2.62 3kcvH1 ASN 121 HD21 -0.01 0.30 0.25 -0.04 7.03 7.53 3kcvH1 ASN 121 HD22 -0.09 0.15 0.07 -0.04 7.74 7.83 3kcvH1 LEU 122 H -0.25 0.50 -0.05 -0.55 8.37 8.02 3kcvH1 LEU 122 HA -0.13 -0.01 0.37 -0.75 4.35 3.83 3kcvH1 LEU 122 HB2 -0.30 -0.02 0.14 -0.04 1.64 1.42 3kcvH1 LEU 122 HB3 -0.31 0.12 0.20 -0.04 1.64 1.61 3kcvH1 LEU 122 HG -0.15 0.00 -0.19 -0.04 1.64 1.26 3kcvH1 LEU 122 HD13 -0.02 -0.03 0.12 -0.04 0.93 0.96 3kcvH1 LEU 122 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 3kcvH1 VAL 123 H -0.31 0.62 -0.08 -0.55 8.24 7.92 3kcvH1 VAL 123 HA -0.16 -0.02 0.44 -0.75 4.13 3.64 3kcvH1 VAL 123 HB -0.22 0.12 0.16 -0.04 2.12 2.14 3kcvH1 VAL 123 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 3kcvH1 VAL 123 HG23 -0.38 0.07 0.04 -0.04 0.95 0.65 3kcvH1 GLY 124 H -0.17 0.57 -0.12 -0.55 8.43 8.16 3kcvH1 GLY 124 HA2 -0.09 -0.02 0.47 -0.51 4.01 3.87 3kcvH1 GLY 124 HA3 -0.13 0.11 0.46 -0.51 4.01 3.94 3kcvH1 ALA 125 H -0.04 0.60 -0.05 -0.55 8.40 8.36 3kcvH1 ALA 125 HA 0.14 0.02 0.32 -0.75 4.34 4.07 3kcvH1 ALA 125 HB3 0.10 0.04 -0.00 -0.04 1.41 1.50 3kcvH1 LEU 126 H 0.01 0.70 0.09 -0.55 8.37 8.63 3kcvH1 LEU 126 HA 0.05 -0.02 0.33 -0.75 4.35 3.96 3kcvH1 LEU 126 HB2 -0.02 0.06 0.13 -0.04 1.64 1.76 3kcvH1 LEU 126 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.56 3kcvH1 LEU 126 HG -0.02 0.16 0.14 -0.04 1.64 1.89 3kcvH1 LEU 126 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 3kcvH1 LEU 126 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 3kcvH1 LEU 127 H 0.03 0.66 -0.26 -0.55 8.37 8.25 3kcvH1 LEU 127 HA 0.04 -0.05 0.48 -0.75 4.35 4.07 3kcvH1 LEU 127 HB2 0.01 0.32 0.22 -0.04 1.64 2.15 3kcvH1 LEU 127 HB3 0.06 -0.04 0.03 -0.04 1.64 1.64 3kcvH1 LEU 127 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 3kcvH1 LEU 127 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 3kcvH1 LEU 127 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3kcvH1 PHE 128 H 0.22 0.64 -0.06 -0.55 8.34 8.58 3kcvH1 PHE 128 HA 0.02 -0.05 0.40 -0.75 4.62 4.24 3kcvH1 PHE 128 HB2 -0.03 0.14 0.18 -0.04 3.15 3.39 3kcvH1 PHE 128 HB3 0.02 0.04 0.09 -0.04 3.06 3.17 3kcvH1 PHE 128 HD2 -0.28 -0.02 -0.04 -0.04 7.28 6.90 3kcvH1 PHE 128 HE2 -0.11 -0.00 -0.16 -0.04 7.38 7.06 3kcvH1 PHE 128 HZ -0.05 -0.00 -0.03 -0.04 7.32 7.20 3kcvH1 VAL 129 H 0.30 0.66 -0.05 -0.55 8.24 8.60 3kcvH1 VAL 129 HA 0.25 -0.02 0.47 -0.75 4.13 4.07 3kcvH1 VAL 129 HB 0.04 0.21 0.17 -0.04 2.12 2.50 3kcvH1 VAL 129 HG13 -0.14 -0.03 -0.19 -0.04 0.97 0.57 3kcvH1 VAL 129 HG23 0.03 0.04 -0.03 -0.04 0.95 0.94 3kcvH1 LEU 130 H 0.05 0.59 -0.14 -0.55 8.37 8.33 3kcvH1 LEU 130 HA 0.04 -0.02 0.38 -0.75 4.35 3.99 3kcvH1 LEU 130 HB2 -0.01 -0.05 0.11 -0.04 1.64 1.66 3kcvH1 LEU 130 HB3 0.03 0.22 0.25 -0.04 1.64 2.10 3kcvH1 LEU 130 HG 0.02 0.02 -0.31 -0.04 1.64 1.33 3kcvH1 LEU 130 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 3kcvH1 LEU 130 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 3kcvH1 LEU 131 H 0.03 0.55 -0.02 -0.55 8.37 8.39 3kcvH1 LEU 131 HA -0.02 0.00 0.39 -0.75 4.35 3.97 3kcvH1 LEU 131 HB2 0.05 0.01 0.11 -0.04 1.64 1.76 3kcvH1 LEU 131 HB3 -0.02 0.12 0.17 -0.04 1.64 1.87 3kcvH1 LEU 131 HG -0.08 -0.01 -0.27 -0.04 1.64 1.23 3kcvH1 LEU 131 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3kcvH1 LEU 131 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.94 3kcvH1 MET 132 H -0.13 0.70 -0.15 -0.55 8.47 8.35 3kcvH1 MET 132 HA -0.18 -0.01 0.45 -0.75 4.52 4.02 3kcvH1 MET 132 HB2 0.02 0.17 0.16 -0.04 2.15 2.45 3kcvH1 MET 132 HB3 -0.01 -0.11 -0.01 -0.04 2.03 1.85 3kcvH1 MET 132 HG2 -0.80 0.24 0.04 -0.04 2.63 2.06 3kcvH1 MET 132 HG3 -0.21 -0.05 -0.05 -0.04 2.56 2.21 3kcvH1 MET 132 HE3 -0.10 -0.02 -0.04 -0.04 2.10 1.90 3kcvH1 TRP 133 H 0.12 0.65 -0.11 -0.55 7.97 8.09 3kcvH1 TRP 133 HA -0.23 -0.06 0.48 -0.75 4.62 4.06 3kcvH1 TRP 133 HB2 -0.22 -0.01 0.07 -0.04 3.23 3.03 3kcvH1 TRP 133 HB3 -0.19 0.13 0.16 -0.04 3.23 3.28 3kcvH1 TRP 133 HD1 -0.26 0.01 -0.09 -0.04 7.22 6.83 3kcvH1 TRP 133 HE1 -0.27 0.00 -0.06 -0.04 10.20 9.84 3kcvH1 TRP 133 HE3 -0.43 -0.03 -0.01 -0.04 7.59 7.08 3kcvH1 TRP 133 HZ2 -0.01 0.14 -0.10 -0.04 7.44 7.44 3kcvH1 TRP 133 HZ3 -1.44 -0.06 -0.04 -0.04 7.13 5.55 3kcvH1 TRP 133 HH2 -0.57 -0.03 -0.35 -0.04 7.19 6.20 3kcvH1 LEU 134 H -0.04 0.61 -0.12 -0.55 8.37 8.27 3kcvH1 LEU 134 HA -0.36 0.04 0.47 -0.75 4.35 3.74 3kcvH1 LEU 134 HB2 -0.07 0.11 0.16 -0.04 1.64 1.79 3kcvH1 LEU 134 HB3 -0.11 -0.05 0.02 -0.04 1.64 1.46 3kcvH1 LEU 134 HG 0.01 0.03 0.02 -0.04 1.64 1.66 3kcvH1 LEU 134 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 3kcvH1 LEU 134 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.77 3kcvH1 SER 135 H -0.17 0.39 -0.26 -0.55 8.46 7.88 3kcvH1 SER 135 HA -0.16 0.09 0.63 -0.75 4.49 4.30 3kcvH1 SER 135 HB2 -0.15 -0.04 0.12 -0.04 3.95 3.85 3kcvH1 SER 135 HB3 -0.15 0.15 0.15 -0.04 3.93 4.04 3kcvH1 GLY 136 H -0.37 0.38 -0.52 -0.55 8.43 7.38 3kcvH1 GLY 136 HA2 -0.46 0.07 0.34 -0.51 4.01 3.45 3kcvH1 GLY 136 HA3 -0.24 0.07 0.34 -0.51 4.01 3.67 3kcvH1 GLU 137 H -0.23 0.27 -0.34 -0.55 8.60 7.75 3kcvH1 GLU 137 HA -0.28 0.07 0.32 -0.75 4.29 3.64 3kcvH1 GLU 137 HB2 -0.39 0.07 0.03 -0.04 2.09 1.76 3kcvH1 GLU 137 HB3 -0.53 0.06 0.01 -0.04 1.99 1.49 3kcvH1 GLU 137 HG2 -1.59 0.03 -0.07 -0.04 2.34 0.67 3kcvH1 GLU 137 HG3 -1.33 -0.11 0.06 -0.04 2.34 0.92 3kcvH1 TYR 138 H 0.15 0.15 -0.59 -0.55 8.29 7.45 3kcvH1 TYR 138 HA 0.24 0.05 0.30 -0.75 4.56 4.40 3kcvH1 TYR 138 HB2 -0.02 -0.01 0.10 -0.04 3.06 3.09 3kcvH1 TYR 138 HB3 0.09 0.04 0.03 -0.04 2.98 3.10 3kcvH1 TYR 138 HD2 -0.52 0.03 -0.06 -0.04 7.15 6.56 3kcvH1 TYR 138 HE2 -0.44 0.01 0.07 -0.04 6.85 6.44 3kcvH1 MET 139 H -0.08 0.48 -0.35 -0.55 8.47 7.97 3kcvH1 MET 139 HA -0.15 0.09 0.70 -0.75 4.52 4.41 3kcvH1 MET 139 HB2 -0.15 0.18 0.07 -0.04 2.15 2.21 3kcvH1 MET 139 HB3 -0.13 -0.06 0.09 -0.04 2.03 1.89 3kcvH1 MET 139 HG2 -0.97 -0.01 -0.04 -0.04 2.63 1.57 3kcvH1 MET 139 HG3 -0.18 0.02 0.01 -0.04 2.56 2.37 3kcvH1 MET 139 HE3 -0.08 0.01 -0.09 -0.04 2.10 1.90 3kcvH1 THR 140 H -0.11 0.62 -0.28 -0.55 8.28 7.96 3kcvH1 THR 140 HA -0.07 0.01 0.41 -0.75 4.39 3.99 3kcvH1 THR 140 HB -0.44 0.37 0.20 -0.04 4.32 4.42 3kcvH1 THR 140 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.07 3kcvH1 ALA 141 H 0.01 0.16 0.21 -0.55 8.40 8.23 3kcvH1 ALA 141 HA 0.03 0.08 0.36 -0.75 4.34 4.06 3kcvH1 ALA 141 HB3 0.12 0.03 0.02 -0.04 1.41 1.54 3kcvH1 ASN 142 H -0.01 0.17 -0.01 -0.55 8.53 8.13 3kcvH1 ASN 142 HA -0.04 0.04 0.31 -0.75 4.76 4.32 3kcvH1 ASN 142 HB2 -0.01 -0.09 -0.35 -0.04 2.88 2.38 3kcvH1 ASN 142 HB3 -0.02 0.12 0.18 -0.04 2.79 3.04 3kcvH1 ASN 142 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 3kcvH1 ASN 142 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.63 3kcvH1 GLY 143 H 0.01 0.35 -0.40 -0.55 8.43 7.84 3kcvH1 GLY 143 HA2 0.14 0.08 0.37 -0.51 4.01 4.09 3kcvH1 GLY 143 HA3 -0.23 0.13 0.51 -0.51 4.01 3.91 3kcvH1 GLN 144 H 0.05 0.41 -0.73 -0.55 8.47 7.65 3kcvH1 GLN 144 HA 0.04 0.07 0.33 -0.75 4.36 4.05 3kcvH1 GLN 144 HB2 0.06 0.21 0.17 -0.04 2.15 2.55 3kcvH1 GLN 144 HB3 0.04 -0.14 -0.03 -0.04 2.02 1.84 3kcvH1 GLN 144 HG2 0.00 0.18 0.06 -0.04 2.40 2.60 3kcvH1 GLN 144 HG3 0.01 -0.10 0.04 -0.04 2.39 2.30 3kcvH1 GLN 144 HE21 -0.02 0.08 0.02 -0.04 6.97 7.01 3kcvH1 GLN 144 HE22 -0.04 0.16 -0.06 -0.04 7.69 7.71 3kcvH1 TRP 145 H 0.29 0.47 -0.11 -0.55 7.97 8.07 3kcvH1 TRP 145 HA 0.03 0.09 0.44 -0.75 4.62 4.41 3kcvH1 TRP 145 HB2 0.02 0.07 -0.06 -0.04 3.23 3.22 3kcvH1 TRP 145 HB3 0.04 -0.02 -0.00 -0.04 3.23 3.20 3kcvH1 TRP 145 HD1 0.03 0.03 -0.09 -0.04 7.22 7.14 3kcvH1 TRP 145 HE1 0.07 -0.00 -0.08 -0.04 10.20 10.14 3kcvH1 TRP 145 HE3 0.07 0.01 -0.52 -0.04 7.59 7.10 3kcvH1 TRP 145 HZ2 0.12 0.05 -0.03 -0.04 7.44 7.54 3kcvH1 TRP 145 HZ3 0.06 -0.02 -0.18 -0.04 7.13 6.95 3kcvH1 TRP 145 HH2 0.15 -0.01 -0.09 -0.04 7.19 7.20 3kcvH1 GLY 146 H 0.45 0.42 -0.11 -0.55 8.43 8.64 3kcvH1 GLY 146 HA2 0.39 -0.07 0.39 -0.51 4.01 4.21 3kcvH1 GLY 146 HA3 0.30 0.15 0.35 -0.51 4.01 4.30 3kcvH1 LEU 147 H 0.21 0.45 -0.48 -0.55 8.37 8.01 3kcvH1 LEU 147 HA 0.12 -0.01 0.48 -0.75 4.35 4.19 3kcvH1 LEU 147 HB2 0.08 0.14 0.06 -0.04 1.64 1.88 3kcvH1 LEU 147 HB3 0.07 0.08 0.09 -0.04 1.64 1.84 3kcvH1 LEU 147 HG 0.15 -0.09 -0.05 -0.04 1.64 1.60 3kcvH1 LEU 147 HD13 0.32 -0.02 -0.05 -0.04 0.93 1.14 3kcvH1 LEU 147 HD23 0.10 0.02 -0.03 -0.04 0.89 0.93 3kcvH1 ASN 148 H -0.02 0.62 -0.03 -0.55 8.53 8.55 3kcvH1 ASN 148 HA -0.06 -0.02 0.49 -0.75 4.76 4.42 3kcvH1 ASN 148 HB2 -0.16 0.07 0.23 -0.04 2.88 2.98 3kcvH1 ASN 148 HB3 -0.38 0.03 0.11 -0.04 2.79 2.51 3kcvH1 ASN 148 HD21 -0.29 -0.01 -0.00 -0.04 7.03 6.68 3kcvH1 ASN 148 HD22 -0.34 0.09 -0.18 -0.04 7.74 7.27 3kcvH1 VAL 149 H -0.20 0.49 -0.25 -0.55 8.24 7.74 3kcvH1 VAL 149 HA -0.22 0.01 0.39 -0.75 4.13 3.55 3kcvH1 VAL 149 HB -0.07 0.19 0.10 -0.04 2.12 2.30 3kcvH1 VAL 149 HG13 -0.19 -0.02 -0.26 -0.04 0.97 0.45 3kcvH1 VAL 149 HG23 -0.29 0.03 -0.07 -0.04 0.95 0.58 3kcvH1 LEU 150 H -0.12 0.56 -0.07 -0.55 8.37 8.19 3kcvH1 LEU 150 HA -0.27 -0.04 0.36 -0.75 4.35 3.64 3kcvH1 LEU 150 HB2 -0.29 0.11 0.21 -0.04 1.64 1.63 3kcvH1 LEU 150 HB3 -1.33 -0.05 -0.04 -0.04 1.64 0.19 3kcvH1 LEU 150 HG -0.17 0.09 0.04 -0.04 1.64 1.55 3kcvH1 LEU 150 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.65 3kcvH1 LEU 150 HD23 -0.24 -0.05 0.05 -0.04 0.89 0.60 3kcvH1 GLN 151 H -0.06 0.70 -0.14 -0.55 8.47 8.42 3kcvH1 GLN 151 HA 0.20 0.02 0.43 -0.75 4.36 4.26 3kcvH1 GLN 151 HB2 0.06 0.08 0.08 -0.04 2.15 2.33 3kcvH1 GLN 151 HB3 0.13 -0.05 0.03 -0.04 2.02 2.09 3kcvH1 GLN 151 HG2 0.40 -0.07 -0.01 -0.04 2.40 2.68 3kcvH1 GLN 151 HG3 0.11 0.38 0.08 -0.04 2.39 2.93 3kcvH1 GLN 151 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.97 3kcvH1 GLN 151 HE22 0.09 -0.01 -0.02 -0.04 7.69 7.71 3kcvH1 THR 152 H -0.03 0.57 -0.12 -0.55 8.28 8.16 3kcvH1 THR 152 HA 0.08 0.01 0.44 -0.75 4.39 4.17 3kcvH1 THR 152 HB -0.09 0.20 0.24 -0.04 4.32 4.63 3kcvH1 THR 152 HG23 -0.06 -0.04 -0.18 -0.04 1.22 0.90 3kcvH1 ALA 153 H -0.11 0.61 -0.26 -0.55 8.40 8.09 3kcvH1 ALA 153 HA -0.13 0.02 0.65 -0.75 4.34 4.13 3kcvH1 ALA 153 HB3 -0.19 0.03 0.02 -0.04 1.41 1.23 3kcvH1 ASP 154 H -0.00 0.54 -0.06 -0.55 8.40 8.34 3kcvH1 ASP 154 HA -0.05 -0.08 0.23 -0.75 4.63 3.98 3kcvH1 ASP 154 HB2 0.30 0.10 0.16 -0.04 2.71 3.22 3kcvH1 ASP 154 HB3 0.23 0.09 0.15 -0.04 2.70 3.12 3kcvH1 HIS 155 H 0.09 0.40 -0.44 -0.55 8.41 7.91 3kcvH1 HIS 155 HA -0.02 0.05 0.48 -0.75 4.63 4.39 3kcvH1 HIS 155 HB2 0.03 -0.01 0.07 -0.04 3.26 3.30 3kcvH1 HIS 155 HB3 0.01 0.09 0.10 -0.04 3.20 3.35 3kcvH1 HIS 155 HD2 0.06 0.02 -0.03 -0.04 6.97 6.97 3kcvH1 HIS 155 HE1 -0.08 -0.04 -0.00 -0.04 7.75 7.58 3kcvH1 LYS 156 H -0.13 0.29 -0.17 -0.55 8.42 7.84 3kcvH1 LYS 156 HA -0.32 0.04 0.31 -0.75 4.32 3.60 3kcvH1 LYS 156 HB2 -0.07 0.11 0.07 -0.04 1.87 1.95 3kcvH1 LYS 156 HB3 0.03 -0.12 -0.01 -0.04 1.79 1.64 3kcvH1 LYS 156 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.39 3kcvH1 LYS 156 HG3 -0.05 0.35 0.14 -0.04 1.46 1.87 3kcvH1 LYS 156 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 3kcvH1 LYS 156 HD3 0.10 -0.12 -0.04 -0.04 1.68 1.58 3kcvH1 LYS 156 HE2 0.11 0.10 -0.05 -0.04 2.99 3.11 3kcvH1 LYS 156 HE3 0.30 -0.14 -0.09 -0.04 2.99 3.02 3kcvH1 VAL 157 H -0.19 0.26 -0.73 -0.55 8.24 7.04 3kcvH1 VAL 157 HA 0.03 0.17 0.63 -0.75 4.13 4.20 3kcvH1 VAL 157 HB 0.05 -0.06 -0.08 -0.04 2.12 1.99 3kcvH1 VAL 157 HG13 0.10 -0.03 -0.26 -0.04 0.97 0.74 3kcvH1 VAL 157 HG23 -0.17 0.12 -0.17 -0.04 0.95 0.70 3kcvH1 HIS 158 H -0.25 0.49 -0.18 -0.55 8.41 7.93 3kcvH1 HIS 158 HA -0.04 0.04 0.86 -0.75 4.63 4.74 3kcvH1 HIS 158 HB2 -0.05 0.10 0.29 -0.04 3.26 3.56 3kcvH1 HIS 158 HB3 -0.08 -0.10 0.09 -0.04 3.20 3.06 3kcvH1 HIS 158 HD2 -0.87 0.00 -0.05 -0.04 6.97 6.01 3kcvH1 HIS 158 HE1 -0.07 -0.04 -0.02 -0.04 7.75 7.58 3kcvH1 HIS 159 H 0.16 0.27 -0.08 -0.55 8.41 8.22 3kcvH1 HIS 159 HA 0.08 0.00 0.73 -0.75 4.63 4.68 3kcvH1 HIS 159 HB2 0.01 0.18 -0.22 -0.04 3.26 3.19 3kcvH1 HIS 159 HB3 0.01 -0.03 -0.10 -0.04 3.20 3.04 3kcvH1 HIS 159 HD2 -0.07 0.14 0.00 -0.04 6.97 6.99 3kcvH1 HIS 159 HE1 0.14 -0.04 -0.00 -0.04 7.75 7.80 3kcvH1 THR 160 H 0.18 0.09 0.13 -0.55 8.28 8.13 3kcvH1 THR 160 HA 0.13 0.14 0.56 -0.75 4.39 4.47 3kcvH1 THR 160 HB 0.10 -0.22 0.06 -0.04 4.32 4.23 3kcvH1 THR 160 HG23 0.09 0.04 0.10 -0.04 1.22 1.41 3kcvH1 PHE 161 H 0.23 0.15 0.20 -0.55 8.34 8.36 3kcvH1 PHE 161 HA 0.02 0.20 0.45 -0.75 4.62 4.54 3kcvH1 PHE 161 HB2 0.02 0.06 0.19 -0.04 3.15 3.38 3kcvH1 PHE 161 HB3 0.01 -0.05 0.10 -0.04 3.06 3.08 3kcvH1 PHE 161 HD2 0.01 0.03 -0.07 -0.04 7.28 7.20 3kcvH1 PHE 161 HE2 -0.00 0.02 0.01 -0.04 7.38 7.36 3kcvH1 PHE 161 HZ -0.01 0.00 -0.09 -0.04 7.32 7.19 3kcvH1 ILE 162 H 0.17 0.07 -0.08 -0.55 8.25 7.86 3kcvH1 ILE 162 HA 0.12 0.10 0.52 -0.75 4.18 4.16 3kcvH1 ILE 162 HB 0.07 -0.07 0.15 -0.04 1.89 2.00 3kcvH1 ILE 162 HG12 0.07 0.03 0.05 -0.04 1.49 1.61 3kcvH1 ILE 162 HG13 0.09 -0.03 0.07 -0.04 1.21 1.30 3kcvH1 ILE 162 HG23 0.03 0.03 -0.10 -0.04 0.93 0.85 3kcvH1 ILE 162 HD13 0.04 0.02 0.03 -0.04 0.88 0.93 3kcvH1 GLU 163 H 0.04 0.05 -0.08 -0.55 8.60 8.06 3kcvH1 GLU 163 HA -0.03 0.02 0.26 -0.75 4.29 3.78 3kcvH1 GLU 163 HB2 0.03 -0.05 0.13 -0.04 2.09 2.16 3kcvH1 GLU 163 HB3 -0.08 0.13 0.02 -0.04 1.99 2.02 3kcvH1 GLU 163 HG2 0.05 0.05 0.07 -0.04 2.34 2.47 3kcvH1 GLU 163 HG3 0.06 -0.10 0.10 -0.04 2.34 2.36 3kcvH1 ALA 164 H -0.11 0.55 -0.49 -0.55 8.40 7.80 3kcvH1 ALA 164 HA -0.33 0.02 0.34 -0.75 4.34 3.62 3kcvH1 ALA 164 HB3 -0.19 0.03 -0.01 -0.04 1.41 1.20 3kcvH1 VAL 165 H -0.15 0.61 0.02 -0.55 8.24 8.17 3kcvH1 VAL 165 HA -0.12 0.24 0.64 -0.75 4.13 4.14 3kcvH1 VAL 165 HB 0.02 0.10 0.33 -0.04 2.12 2.52 3kcvH1 VAL 165 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.77 3kcvH1 VAL 165 HG23 -0.06 0.01 0.16 -0.04 0.95 1.02 3kcvH1 CYS 166 H -0.05 0.54 0.02 -0.55 8.50 8.47 3kcvH1 CYS 166 HA -0.07 0.00 0.47 -0.75 4.58 4.24 3kcvH1 CYS 166 HB2 -0.06 0.11 0.02 -0.04 2.97 3.00 3kcvH1 CYS 166 HB3 -0.07 -0.01 -0.00 -0.04 2.97 2.85 3kcvH1 LEU 167 H -0.12 0.59 -0.29 -0.55 8.37 8.01 3kcvH1 LEU 167 HA -0.19 0.03 0.52 -0.75 4.35 3.96 3kcvH1 LEU 167 HB2 -0.15 0.17 0.20 -0.04 1.64 1.82 3kcvH1 LEU 167 HB3 0.03 -0.30 0.18 -0.04 1.64 1.50 3kcvH1 LEU 167 HG -0.08 0.06 0.08 -0.04 1.64 1.66 3kcvH1 LEU 167 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.68 3kcvH1 LEU 167 HD23 0.15 -0.00 0.01 -0.04 0.89 1.00 3kcvH1 GLY 168 H -0.09 0.48 -0.07 -0.55 8.43 8.20 3kcvH1 GLY 168 HA2 -0.02 0.50 0.84 -0.51 4.01 4.82 3kcvH1 GLY 168 HA3 -0.06 0.11 0.52 -0.51 4.01 4.08 3kcvH1 ILE 169 H -0.09 0.62 -0.10 -0.55 8.25 8.13 3kcvH1 ILE 169 HA -0.07 0.19 0.38 -0.75 4.18 3.92 3kcvH1 ILE 169 HB -0.10 0.22 0.29 -0.04 1.89 2.27 3kcvH1 ILE 169 HG12 -0.05 -0.03 0.08 -0.04 1.49 1.45 3kcvH1 ILE 169 HG13 -0.05 0.01 0.16 -0.04 1.21 1.29 3kcvH1 ILE 169 HG23 -0.08 -0.03 -0.14 -0.04 0.93 0.65 3kcvH1 ILE 169 HD13 -0.03 -0.04 -0.04 -0.04 0.88 0.73 3kcvH1 LEU 170 H -0.21 0.56 -0.07 -0.55 8.37 8.10 3kcvH1 LEU 170 HA -0.22 0.01 0.33 -0.75 4.35 3.72 3kcvH1 LEU 170 HB2 -0.81 0.06 0.18 -0.04 1.64 1.02 3kcvH1 LEU 170 HB3 -1.52 -0.02 -0.00 -0.04 1.64 0.06 3kcvH1 LEU 170 HG -0.28 -0.03 0.08 -0.04 1.64 1.37 3kcvH1 LEU 170 HD13 -0.36 0.04 -0.13 -0.04 0.93 0.44 3kcvH1 LEU 170 HD23 -0.35 -0.01 -0.00 -0.04 0.89 0.48 3kcvH1 ALA 171 H -0.05 0.56 -0.20 -0.55 8.40 8.16 3kcvH1 ALA 171 HA 0.24 0.01 0.34 -0.75 4.34 4.17 3kcvH1 ALA 171 HB3 0.13 0.02 -0.25 -0.04 1.41 1.26 3kcvH1 ASN 172 H -0.10 0.60 -0.02 -0.55 8.53 8.46 3kcvH1 ASN 172 HA -0.08 -0.07 0.34 -0.75 4.76 4.19 3kcvH1 ASN 172 HB2 -0.15 -0.00 0.24 -0.04 2.88 2.93 3kcvH1 ASN 172 HB3 -0.09 0.17 0.09 -0.04 2.79 2.92 3kcvH1 ASN 172 HD21 -0.17 -0.09 -0.09 -0.04 7.03 6.63 3kcvH1 ASN 172 HD22 -0.11 0.43 -0.09 -0.04 7.74 7.93 3kcvH1 LEU 173 H -0.08 0.49 -0.42 -0.55 8.37 7.81 3kcvH1 LEU 173 HA -0.04 0.05 0.56 -0.75 4.35 4.16 3kcvH1 LEU 173 HB2 -0.06 0.07 0.14 -0.04 1.64 1.75 3kcvH1 LEU 173 HB3 -0.05 0.25 0.20 -0.04 1.64 2.00 3kcvH1 LEU 173 HG -0.03 -0.04 0.00 -0.04 1.64 1.53 3kcvH1 LEU 173 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.62 3kcvH1 LEU 173 HD23 -0.02 -0.02 0.12 -0.04 0.89 0.92 3kcvH1 MET 174 H -0.04 0.57 -0.08 -0.55 8.47 8.37 3kcvH1 MET 174 HA 0.06 -0.00 0.51 -0.75 4.52 4.33 3kcvH1 MET 174 HB2 0.01 0.11 0.21 -0.04 2.15 2.43 3kcvH1 MET 174 HB3 0.16 0.09 0.10 -0.04 2.03 2.34 3kcvH1 MET 174 HG2 0.19 0.25 0.13 -0.04 2.63 3.17 3kcvH1 MET 174 HG3 0.37 -0.07 0.05 -0.04 2.56 2.87 3kcvH1 MET 174 HE3 0.12 -0.01 0.08 -0.04 2.10 2.26 3kcvH1 VAL 175 H -0.17 0.41 -0.04 -0.55 8.24 7.90 3kcvH1 VAL 175 HA 0.00 0.03 0.47 -0.75 4.13 3.87 3kcvH1 VAL 175 HB -0.00 0.08 0.15 -0.04 2.12 2.30 3kcvH1 VAL 175 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.95 3kcvH1 VAL 175 HG23 -0.28 0.02 -0.02 -0.04 0.95 0.63 3kcvH1 CYS 176 H -0.01 0.56 -0.18 -0.55 8.50 8.33 3kcvH1 CYS 176 HA 0.06 0.32 0.54 -0.75 4.58 4.74 3kcvH1 CYS 176 HB2 -0.01 0.18 0.23 -0.04 2.97 3.33 3kcvH1 CYS 176 HB3 0.00 -0.16 0.06 -0.04 2.97 2.84 3kcvH1 LEU 177 H 0.05 0.59 -0.03 -0.55 8.37 8.43 3kcvH1 LEU 177 HA 0.17 -0.03 0.53 -0.75 4.35 4.28 3kcvH1 LEU 177 HB2 0.08 0.10 0.21 -0.04 1.64 1.99 3kcvH1 LEU 177 HB3 0.12 -0.03 -0.02 -0.04 1.64 1.67 3kcvH1 LEU 177 HG 0.03 0.11 0.09 -0.04 1.64 1.82 3kcvH1 LEU 177 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 3kcvH1 LEU 177 HD23 0.03 -0.03 0.04 -0.04 0.89 0.89 3kcvH1 ALA 178 H 0.10 0.63 -0.19 -0.55 8.40 8.39 3kcvH1 ALA 178 HA 0.11 0.01 0.43 -0.75 4.34 4.13 3kcvH1 ALA 178 HB3 0.10 0.03 0.14 -0.04 1.41 1.64 3kcvH1 VAL 179 H 0.12 0.60 -0.08 -0.55 8.24 8.34 3kcvH1 VAL 179 HA 0.14 0.02 0.32 -0.75 4.13 3.86 3kcvH1 VAL 179 HB 0.12 0.24 0.27 -0.04 2.12 2.71 3kcvH1 VAL 179 HG13 0.16 -0.06 -0.22 -0.04 0.97 0.81 3kcvH1 VAL 179 HG23 0.11 -0.05 -0.01 -0.04 0.95 0.96 3kcvH1 TRP 180 H 0.30 0.66 -0.10 -0.55 7.97 8.28 3kcvH1 TRP 180 HA -0.06 -0.04 0.47 -0.75 4.62 4.22 3kcvH1 TRP 180 HB2 -0.02 -0.05 0.15 -0.04 3.23 3.28 3kcvH1 TRP 180 HB3 0.02 0.08 0.29 -0.04 3.23 3.58 3kcvH1 TRP 180 HD1 0.03 0.02 -0.02 -0.04 7.22 7.21 3kcvH1 TRP 180 HE1 0.03 0.00 -0.05 -0.04 10.20 10.14 3kcvH1 TRP 180 HE3 -0.14 -0.08 -0.03 -0.04 7.59 7.30 3kcvH1 TRP 180 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 3kcvH1 TRP 180 HZ3 -0.10 0.00 -0.17 -0.04 7.13 6.82 3kcvH1 TRP 180 HH2 0.00 0.03 -0.04 -0.04 7.19 7.14 3kcvH1 MET 181 H 0.27 0.62 0.06 -0.55 8.47 8.88 3kcvH1 MET 181 HA -0.12 -0.06 0.38 -0.75 4.52 3.96 3kcvH1 MET 181 HB2 0.12 0.24 0.16 -0.04 2.15 2.63 3kcvH1 MET 181 HB3 0.06 -0.05 -0.06 -0.04 2.03 1.94 3kcvH1 MET 181 HG2 0.12 -0.07 0.07 -0.04 2.63 2.71 3kcvH1 MET 181 HG3 0.23 0.01 0.08 -0.04 2.56 2.85 3kcvH1 MET 181 HE3 0.11 0.04 -0.06 -0.04 2.10 2.14 3kcvH1 SER 182 H 0.08 0.34 -0.66 -0.55 8.46 7.68 3kcvH1 SER 182 HA 0.03 -0.03 0.25 -0.75 4.49 3.98 3kcvH1 SER 182 HB2 0.08 0.02 0.07 -0.04 3.95 4.08 3kcvH1 SER 182 HB3 0.14 0.19 0.14 -0.04 3.93 4.36 3kcvH1 TYR 183 H 0.05 0.67 -0.26 -0.55 8.29 8.20 3kcvH1 TYR 183 HA -0.11 0.04 0.54 -0.75 4.56 4.27 3kcvH1 TYR 183 HB2 -0.48 0.25 0.24 -0.04 3.06 3.03 3kcvH1 TYR 183 HB3 -0.31 -0.06 -0.01 -0.04 2.98 2.55 3kcvH1 TYR 183 HD2 -0.08 0.11 0.03 -0.04 7.15 7.17 3kcvH1 TYR 183 HE2 0.02 -0.03 0.00 -0.04 6.85 6.80 3kcvH1 SER 184 H -0.18 0.27 -0.07 -0.55 8.46 7.94 3kcvH1 SER 184 HA -0.09 0.01 0.26 -0.75 4.49 3.92 3kcvH1 SER 184 HB2 -0.07 0.02 0.02 -0.04 3.95 3.89 3kcvH1 SER 184 HB3 -0.07 -0.07 0.13 -0.04 3.93 3.88 3kcvH1 GLY 185 H -0.08 0.35 -1.26 -0.55 8.43 6.88 3kcvH1 GLY 185 HA2 -0.04 -0.15 0.10 -0.51 4.01 3.41 3kcvH1 GLY 185 HA3 -0.05 0.08 0.11 -0.51 4.01 3.64 3kcvH1 ARG 186 H -0.04 -0.04 0.15 -0.55 8.46 7.98 3kcvH1 ARG 186 HA -0.04 0.22 0.79 -0.75 4.34 4.56 3kcvH1 ARG 186 HB2 -0.03 -0.20 0.24 -0.04 1.90 1.87 3kcvH1 ARG 186 HB3 -0.03 -0.00 0.08 -0.04 1.80 1.80 3kcvH1 ARG 186 HG2 -0.03 0.09 0.07 -0.04 1.67 1.76 3kcvH1 ARG 186 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.62 3kcvH1 ARG 186 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.12 3kcvH1 ARG 186 HD3 -0.03 0.14 -0.14 -0.04 3.22 3.15 3kcvH1 SER 187 H -0.04 -0.01 0.15 -0.55 8.46 8.00 3kcvH1 SER 187 HA -0.04 0.27 0.69 -0.75 4.49 4.65 3kcvH1 SER 187 HB2 -0.06 -0.09 0.23 -0.04 3.95 4.00 3kcvH1 SER 187 HB3 -0.05 0.11 0.13 -0.04 3.93 4.08 3kcvH1 LEU 188 H -0.05 0.17 0.17 -0.55 8.37 8.11 3kcvH1 LEU 188 HA -0.04 0.21 0.61 -0.75 4.35 4.37 3kcvH1 LEU 188 HB2 -0.04 0.07 0.14 -0.04 1.64 1.78 3kcvH1 LEU 188 HB3 -0.05 -0.06 0.10 -0.04 1.64 1.59 3kcvH1 LEU 188 HG -0.01 -0.03 -0.11 -0.04 1.64 1.45 3kcvH1 LEU 188 HD13 -0.02 0.01 0.07 -0.04 0.93 0.95 3kcvH1 LEU 188 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 3kcvH1 MET 189 H -0.12 0.10 0.02 -0.55 8.47 7.93 3kcvH1 MET 189 HA -0.41 0.09 0.46 -0.75 4.52 3.90 3kcvH1 MET 189 HB2 -0.18 -0.02 0.14 -0.04 2.15 2.05 3kcvH1 MET 189 HB3 -0.18 0.01 -0.02 -0.04 2.03 1.81 3kcvH1 MET 189 HG2 -0.25 0.04 0.01 -0.04 2.63 2.39 3kcvH1 MET 189 HG3 -0.57 0.02 0.00 -0.04 2.56 1.97 3kcvH1 MET 189 HE3 -0.36 0.01 0.01 -0.04 2.10 1.72 3kcvH1 ASP 190 H -0.08 -0.01 -0.55 -0.55 8.40 7.22 3kcvH1 ASP 190 HA -0.02 0.03 0.25 -0.75 4.63 4.14 3kcvH1 ASP 190 HB2 -0.04 0.25 0.02 -0.04 2.71 2.90 3kcvH1 ASP 190 HB3 -0.02 0.09 -0.03 -0.04 2.70 2.71 3kcvH1 LYS 191 H -0.03 0.32 -0.14 -0.55 8.42 8.02 3kcvH1 LYS 191 HA -0.01 0.16 0.32 -0.75 4.32 4.04 3kcvH1 LYS 191 HB2 -0.02 -0.06 0.16 -0.04 1.87 1.90 3kcvH1 LYS 191 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.70 3kcvH1 LYS 191 HG2 -0.07 0.18 0.07 -0.04 1.46 1.60 3kcvH1 LYS 191 HG3 -0.06 0.06 -0.10 -0.04 1.46 1.32 3kcvH1 LYS 191 HD2 -0.07 -0.06 -0.04 -0.04 1.69 1.49 3kcvH1 LYS 191 HD3 -0.14 0.06 0.01 -0.04 1.68 1.57 3kcvH1 LYS 191 HE2 -0.08 0.06 -0.05 -0.04 2.99 2.89 3kcvH1 LYS 191 HE3 -0.05 -0.07 -0.09 -0.04 2.99 2.73 3kcvH1 ALA 192 H 0.06 0.45 -0.28 -0.55 8.40 8.09 3kcvH1 ALA 192 HA 0.08 0.13 0.66 -0.75 4.34 4.45 3kcvH1 ALA 192 HB3 0.18 -0.01 0.04 -0.04 1.41 1.58 3kcvH1 PHE 193 H 0.42 0.49 0.11 -0.55 8.34 8.82 3kcvH1 PHE 193 HA 0.01 0.01 0.29 -0.75 4.62 4.17 3kcvH1 PHE 193 HB2 0.00 0.16 0.15 -0.04 3.15 3.42 3kcvH1 PHE 193 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 3kcvH1 PHE 193 HD2 0.00 -0.06 0.03 -0.04 7.28 7.21 3kcvH1 PHE 193 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 3kcvH1 PHE 193 HZ 0.00 0.00 -0.01 -0.04 7.32 7.28 3kcvH1 ILE 194 H 0.13 0.41 -0.19 -0.55 8.25 8.06 3kcvH1 ILE 194 HA 0.09 -0.04 0.30 -0.75 4.18 3.78 3kcvH1 ILE 194 HB 0.06 -0.02 0.06 -0.04 1.89 1.94 3kcvH1 ILE 194 HG12 0.05 0.05 -0.20 -0.04 1.49 1.35 3kcvH1 ILE 194 HG13 0.07 -0.05 -0.03 -0.04 1.21 1.16 3kcvH1 ILE 194 HG23 0.05 0.07 -0.21 -0.04 0.93 0.80 3kcvH1 ILE 194 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 3kcvH1 MET 195 H 0.08 0.42 -0.48 -0.55 8.47 7.94 3kcvH1 MET 195 HA 0.08 0.05 0.41 -0.75 4.52 4.30 3kcvH1 MET 195 HB2 0.06 0.32 0.11 -0.04 2.15 2.60 3kcvH1 MET 195 HB3 0.06 -0.14 -0.03 -0.04 2.03 1.88 3kcvH1 MET 195 HG2 0.08 -0.04 -0.17 -0.04 2.63 2.46 3kcvH1 MET 195 HG3 0.07 0.14 -0.01 -0.04 2.56 2.72 3kcvH1 MET 195 HE3 0.04 0.03 -0.02 -0.04 2.10 2.11 3kcvH1 VAL 196 H 0.03 0.56 -0.26 -0.55 8.24 8.01 3kcvH1 VAL 196 HA -0.00 -0.03 0.32 -0.75 4.13 3.67 3kcvH1 VAL 196 HB -0.05 0.18 0.19 -0.04 2.12 2.39 3kcvH1 VAL 196 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 3kcvH1 VAL 196 HG23 -0.19 0.01 0.03 -0.04 0.95 0.75 3kcvH1 LEU 197 H 0.02 0.24 -0.06 -0.55 8.37 8.03 3kcvH1 LEU 197 HA -0.00 0.01 0.39 -0.75 4.35 4.00 3kcvH1 LEU 197 HB2 0.03 0.09 0.12 -0.04 1.64 1.84 3kcvH1 LEU 197 HB3 0.03 0.01 -0.06 -0.04 1.64 1.59 3kcvH1 LEU 197 HG 0.01 -0.02 0.00 -0.04 1.64 1.59 3kcvH1 LEU 197 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 3kcvH1 LEU 197 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 3kcvH1 PRO 198 HA 0.09 0.02 0.47 -0.51 4.44 4.51 3kcvH1 PRO 198 HB2 0.11 0.09 0.03 -0.04 2.28 2.46 3kcvH1 PRO 198 HB3 0.10 -0.02 0.09 -0.04 2.02 2.15 3kcvH1 PRO 198 HG2 0.09 0.10 0.07 -0.04 2.03 2.25 3kcvH1 PRO 198 HG3 0.08 -0.02 0.03 -0.04 2.03 2.08 3kcvH1 PRO 198 HD2 0.06 0.19 -0.41 -0.04 3.68 3.49 3kcvH1 PRO 198 HD3 0.06 0.06 0.09 -0.04 3.65 3.81 3kcvH1 VAL 199 H 0.09 0.59 -0.16 -0.55 8.24 8.21 3kcvH1 VAL 199 HA 0.35 0.01 0.43 -0.75 4.13 4.17 3kcvH1 VAL 199 HB 0.09 0.07 0.17 -0.04 2.12 2.41 3kcvH1 VAL 199 HG13 0.28 -0.03 -0.19 -0.04 0.97 0.99 3kcvH1 VAL 199 HG23 0.13 0.07 0.04 -0.04 0.95 1.16 3kcvH1 ALA 200 H 0.01 0.74 0.07 -0.55 8.40 8.67 3kcvH1 ALA 200 HA -0.15 0.01 0.17 -0.75 4.34 3.62 3kcvH1 ALA 200 HB3 -0.06 0.03 -0.10 -0.04 1.41 1.23 3kcvH1 MET 201 H -0.01 0.39 -0.60 -0.55 8.47 7.70 3kcvH1 MET 201 HA -0.12 -0.00 0.43 -0.75 4.52 4.07 3kcvH1 MET 201 HB2 0.00 0.14 0.11 -0.04 2.15 2.37 3kcvH1 MET 201 HB3 0.06 0.09 0.14 -0.04 2.03 2.28 3kcvH1 MET 201 HG2 -0.02 -0.06 0.02 -0.04 2.63 2.52 3kcvH1 MET 201 HG3 0.04 -0.02 -0.03 -0.04 2.56 2.51 3kcvH1 MET 201 HE3 0.15 -0.01 -0.05 -0.04 2.10 2.15 3kcvH1 PHE 202 H 0.15 0.50 -0.01 -0.55 8.34 8.43 3kcvH1 PHE 202 HA -0.62 0.06 0.58 -0.75 4.62 3.89 3kcvH1 PHE 202 HB2 0.44 -0.06 0.09 -0.04 3.15 3.58 3kcvH1 PHE 202 HB3 0.10 0.11 0.19 -0.04 3.06 3.41 3kcvH1 PHE 202 HD2 0.05 0.03 0.03 -0.04 7.28 7.35 3kcvH1 PHE 202 HE2 -0.03 -0.04 -0.09 -0.04 7.38 7.17 3kcvH1 PHE 202 HZ -0.25 -0.09 -0.07 -0.04 7.32 6.87 3kcvH1 VAL 203 H -0.68 0.39 -0.38 -0.55 8.24 7.01 3kcvH1 VAL 203 HA -1.22 0.11 0.68 -0.75 4.13 2.94 3kcvH1 VAL 203 HB -0.64 0.04 0.12 -0.04 2.12 1.59 3kcvH1 VAL 203 HG13 -0.88 0.00 -0.18 -0.04 0.97 -0.13 3kcvH1 VAL 203 HG23 -1.81 0.01 -0.06 -0.04 0.95 -0.95 3kcvH1 ALA 204 H -0.37 0.74 0.06 -0.55 8.40 8.28 3kcvH1 ALA 204 HA -0.21 0.07 0.57 -0.75 4.34 4.02 3kcvH1 ALA 204 HB3 -0.21 -0.00 -0.06 -0.04 1.41 1.09 3kcvH1 SER 205 H -0.42 0.38 -0.23 -0.55 8.46 7.64 3kcvH1 SER 205 HA -0.17 0.04 0.46 -0.75 4.49 4.07 3kcvH1 SER 205 HB2 -1.17 0.05 0.10 -0.04 3.95 2.89 3kcvH1 SER 205 HB3 -0.79 -0.06 -0.01 -0.04 3.93 3.03 3kcvH1 GLY 206 H -0.39 0.10 -0.76 -0.55 8.43 6.83 3kcvH1 GLY 206 HA2 -0.14 0.08 0.22 -0.51 4.01 3.67 3kcvH1 GLY 206 HA3 0.04 0.04 0.30 -0.51 4.01 3.88 3kcvH1 PHE 207 H -0.19 0.50 0.08 -0.55 8.34 8.18 3kcvH1 PHE 207 HA 0.08 0.08 0.64 -0.75 4.62 4.66 3kcvH1 PHE 207 HB2 0.49 -0.03 0.05 -0.04 3.15 3.61 3kcvH1 PHE 207 HB3 0.14 0.10 0.14 -0.04 3.06 3.40 3kcvH1 PHE 207 HD2 0.15 0.04 -0.22 -0.04 7.28 7.22 3kcvH1 PHE 207 HE2 0.08 0.02 -0.09 -0.04 7.38 7.35 3kcvH1 PHE 207 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.27 3kcvH1 GLU 208 H 0.17 0.15 -0.06 -0.55 8.60 8.32 3kcvH1 GLU 208 HA 0.20 0.11 0.51 -0.75 4.29 4.36 3kcvH1 GLU 208 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.03 3kcvH1 GLU 208 HB3 0.07 -0.07 -0.07 -0.04 1.99 1.88 3kcvH1 GLU 208 HG2 0.03 0.01 0.00 -0.04 2.34 2.34 3kcvH1 GLU 208 HG3 -0.06 0.03 0.02 -0.04 2.34 2.29 3kcvH1 HIS 209 H 0.34 0.29 0.15 -0.55 8.41 8.64 3kcvH1 HIS 209 HA 0.08 0.19 0.92 -0.75 4.63 5.06 3kcvH1 HIS 209 HB2 0.22 0.15 -0.02 -0.04 3.26 3.57 3kcvH1 HIS 209 HB3 0.27 -0.07 0.17 -0.04 3.20 3.52 3kcvH1 HIS 209 HD2 -0.29 0.06 -0.13 -0.04 6.97 6.56 3kcvH1 HIS 209 HE1 0.11 0.01 -0.04 -0.04 7.75 7.79 3kcvH1 SER 210 H -0.12 0.28 0.01 -0.55 8.46 8.09 3kcvH1 SER 210 HA 0.11 0.08 0.08 -0.75 4.49 4.00 3kcvH1 SER 210 HB2 0.03 0.04 0.03 -0.04 3.95 4.01 3kcvH1 SER 210 HB3 -0.02 0.05 -0.06 -0.04 3.93 3.86 3kcvH1 ILE 211 H 0.25 0.07 -0.30 -0.55 8.25 7.72 3kcvH1 ILE 211 HA 0.09 0.13 0.57 -0.75 4.18 4.21 3kcvH1 ILE 211 HB 0.40 0.01 0.01 -0.04 1.89 2.27 3kcvH1 ILE 211 HG12 0.15 -0.04 0.01 -0.04 1.49 1.57 3kcvH1 ILE 211 HG13 0.22 -0.02 0.01 -0.04 1.21 1.38 3kcvH1 ILE 211 HG23 0.10 0.02 -0.12 -0.04 0.93 0.88 3kcvH1 ILE 211 HD13 -0.13 0.01 -0.03 -0.04 0.88 0.68 3kcvH1 ALA 212 H 0.51 0.14 -0.08 -0.55 8.40 8.42 3kcvH1 ALA 212 HA 0.47 0.08 0.40 -0.75 4.34 4.54 3kcvH1 ALA 212 HB3 0.42 0.03 0.10 -0.04 1.41 1.92 3kcvH1 ASN 213 H 0.33 0.50 -0.20 -0.55 8.53 8.62 3kcvH1 ASN 213 HA 0.14 0.02 0.47 -0.75 4.76 4.64 3kcvH1 ASN 213 HB2 0.26 0.09 -0.06 -0.04 2.88 3.14 3kcvH1 ASN 213 HB3 0.28 -0.02 -0.06 -0.04 2.79 2.95 3kcvH1 ASN 213 HD21 0.15 0.02 -0.13 -0.04 7.03 7.03 3kcvH1 ASN 213 HD22 0.17 -0.01 -0.18 -0.04 7.74 7.68 3kcvH1 MET 214 H 0.22 0.33 -0.32 -0.55 8.47 8.16 3kcvH1 MET 214 HA 0.33 -0.01 0.37 -0.75 4.52 4.45 3kcvH1 MET 214 HB2 0.10 0.07 0.23 -0.04 2.15 2.51 3kcvH1 MET 214 HB3 0.08 -0.02 -0.02 -0.04 2.03 2.03 3kcvH1 MET 214 HG2 0.07 -0.03 0.10 -0.04 2.63 2.73 3kcvH1 MET 214 HG3 0.13 -0.01 0.06 -0.04 2.56 2.70 3kcvH1 MET 214 HE3 -0.35 0.04 -0.14 -0.04 2.10 1.60 3kcvH1 PHE 215 H 0.26 0.28 -0.60 -0.55 8.34 7.73 3kcvH1 PHE 215 HA -0.01 0.15 0.88 -0.75 4.62 4.88 3kcvH1 PHE 215 HB2 0.12 -0.02 0.05 -0.04 3.15 3.26 3kcvH1 PHE 215 HB3 0.16 0.10 0.13 -0.04 3.06 3.41 3kcvH1 PHE 215 HD2 0.09 0.03 -0.06 -0.04 7.28 7.30 3kcvH1 PHE 215 HE2 0.04 0.01 -0.19 -0.04 7.38 7.20 3kcvH1 PHE 215 HZ 0.12 -0.01 -0.11 -0.04 7.32 7.29 3kcvH1 MET 216 H 0.03 0.49 0.15 -0.55 8.47 8.58 3kcvH1 MET 216 HA -0.61 0.02 0.21 -0.75 4.52 3.38 3kcvH1 MET 216 HB2 -1.12 0.01 0.05 -0.04 2.15 1.05 3kcvH1 MET 216 HB3 -0.35 -0.03 0.12 -0.04 2.03 1.73 3kcvH1 MET 216 HG2 -0.51 0.06 -0.18 -0.04 2.63 1.96 3kcvH1 MET 216 HG3 -0.31 -0.01 -0.41 -0.04 2.56 1.78 3kcvH1 MET 216 HE3 -0.51 -0.01 -0.08 -0.04 2.10 1.46 3kcvH1 ILE 217 H -0.33 0.41 0.02 -0.55 8.25 7.81 3kcvH1 ILE 217 HA -0.31 0.04 0.43 -0.75 4.18 3.58 3kcvH1 ILE 217 HB -1.07 0.12 0.04 -0.04 1.89 0.94 3kcvH1 ILE 217 HG12 -0.16 0.06 0.01 -0.04 1.49 1.36 3kcvH1 ILE 217 HG13 -0.15 -0.03 0.07 -0.04 1.21 1.06 3kcvH1 ILE 217 HG23 -0.42 -0.02 -0.21 -0.04 0.93 0.23 3kcvH1 ILE 217 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.88 3kcvH1 PRO 218 HA -0.32 -0.03 0.37 -0.51 4.44 3.95 3kcvH1 PRO 218 HB2 -0.27 0.14 -0.05 -0.04 2.28 2.06 3kcvH1 PRO 218 HB3 -0.19 -0.03 0.02 -0.04 2.02 1.77 3kcvH1 PRO 218 HG2 -0.20 0.45 -0.04 -0.04 2.03 2.20 3kcvH1 PRO 218 HG3 -0.40 -0.08 0.00 -0.04 2.03 1.52 3kcvH1 PRO 218 HD2 -0.48 0.18 -0.40 -0.04 3.68 2.94 3kcvH1 PRO 218 HD3 -1.50 0.03 -0.02 -0.04 3.65 2.12 3kcvH1 MET 219 H -0.50 0.67 -0.34 -0.55 8.47 7.74 3kcvH1 MET 219 HA -0.34 -0.03 0.38 -0.75 4.52 3.77 3kcvH1 MET 219 HB2 -1.06 0.15 0.05 -0.04 2.15 1.26 3kcvH1 MET 219 HB3 -0.57 0.15 0.03 -0.04 2.03 1.59 3kcvH1 MET 219 HG2 -0.32 -0.01 -0.07 -0.04 2.63 2.19 3kcvH1 MET 219 HG3 -0.14 -0.03 -0.13 -0.04 2.56 2.22 3kcvH1 MET 219 HE3 0.17 -0.01 -0.13 -0.04 2.10 2.09 3kcvH1 GLY 220 H -0.33 0.51 -0.25 -0.55 8.43 7.81 3kcvH1 GLY 220 HA2 -0.20 -0.03 0.32 -0.51 4.01 3.58 3kcvH1 GLY 220 HA3 -0.21 0.08 0.26 -0.51 4.01 3.63 3kcvH1 ILE 221 H -0.22 0.51 -0.11 -0.55 8.25 7.89 3kcvH1 ILE 221 HA -0.07 0.11 0.46 -0.75 4.18 3.92 3kcvH1 ILE 221 HB -0.17 0.15 0.12 -0.04 1.89 1.94 3kcvH1 ILE 221 HG12 -0.06 0.08 -0.41 -0.04 1.49 1.06 3kcvH1 ILE 221 HG13 -0.18 0.26 -0.13 -0.04 1.21 1.11 3kcvH1 ILE 221 HG23 -0.05 -0.00 -0.08 -0.04 0.93 0.76 3kcvH1 ILE 221 HD13 -0.07 -0.07 -0.29 -0.04 0.88 0.41 3kcvH1 VAL 222 H -0.27 0.56 -0.19 -0.55 8.24 7.79 3kcvH1 VAL 222 HA -0.35 0.01 0.37 -0.75 4.13 3.39 3kcvH1 VAL 222 HB -0.44 0.12 0.15 -0.04 2.12 1.91 3kcvH1 VAL 222 HG13 -1.32 -0.01 -0.16 -0.04 0.97 -0.57 3kcvH1 VAL 222 HG23 -0.38 0.02 -0.02 -0.04 0.95 0.53 3kcvH1 ILE 223 H -0.33 0.57 -0.05 -0.55 8.25 7.89 3kcvH1 ILE 223 HA -0.51 -0.03 0.38 -0.75 4.18 3.27 3kcvH1 ILE 223 HB -0.19 0.13 0.13 -0.04 1.89 1.91 3kcvH1 ILE 223 HG12 0.05 -0.11 0.03 -0.04 1.49 1.42 3kcvH1 ILE 223 HG13 -0.16 0.13 0.10 -0.04 1.21 1.24 3kcvH1 ILE 223 HG23 -0.33 -0.02 -0.11 -0.04 0.93 0.43 3kcvH1 ILE 223 HD13 0.06 -0.02 -0.01 -0.04 0.88 0.88 3kcvH1 ARG 224 H -0.09 0.63 -0.18 -0.55 8.46 8.27 3kcvH1 ARG 224 HA 0.57 -0.05 0.38 -0.75 4.34 4.49 3kcvH1 ARG 224 HB2 0.13 -0.04 0.14 -0.04 1.90 2.09 3kcvH1 ARG 224 HB3 0.05 0.13 0.24 -0.04 1.80 2.19 3kcvH1 ARG 224 HG2 0.17 -0.01 -0.26 -0.04 1.67 1.53 3kcvH1 ARG 224 HG3 0.32 -0.13 0.08 -0.04 1.67 1.89 3kcvH1 ARG 224 HD2 0.16 -0.06 0.08 -0.04 3.22 3.36 3kcvH1 ARG 224 HD3 0.09 0.08 0.05 -0.04 3.22 3.40 3kcvH1 ASP 225 H 0.00 0.51 -0.22 -0.55 8.40 8.15 3kcvH1 ASP 225 HA 0.09 0.08 0.50 -0.75 4.63 4.54 3kcvH1 ASP 225 HB2 0.11 0.05 0.10 -0.04 2.71 2.92 3kcvH1 ASP 225 HB3 0.01 -0.09 0.12 -0.04 2.70 2.69 3kcvH1 PHE 226 H 0.02 0.24 -0.21 -0.55 8.34 7.84 3kcvH1 PHE 226 HA 0.04 0.16 0.95 -0.75 4.62 5.02 3kcvH1 PHE 226 HB2 -0.89 0.28 0.04 -0.04 3.15 2.54 3kcvH1 PHE 226 HB3 0.00 -0.10 -0.01 -0.04 3.06 2.91 3kcvH1 PHE 226 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.09 3kcvH1 PHE 226 HE2 -0.03 -0.04 -0.02 -0.04 7.38 7.24 3kcvH1 PHE 226 HZ -0.03 -0.05 -0.02 -0.04 7.32 7.19 3kcvH1 ALA 227 H 0.14 0.41 0.05 -0.55 8.40 8.45 3kcvH1 ALA 227 HA 0.38 -0.08 0.38 -0.75 4.34 4.26 3kcvH1 ALA 227 HB3 -0.41 -0.02 0.10 -0.04 1.41 1.04 3kcvH1 SER 228 H 0.39 0.02 0.21 -0.55 8.46 8.54 3kcvH1 SER 228 HA 0.23 0.25 0.55 -0.75 4.49 4.76 3kcvH1 SER 228 HB2 0.14 0.03 0.20 -0.04 3.95 4.29 3kcvH1 SER 228 HB3 0.19 0.13 0.20 -0.04 3.93 4.40 3kcvH1 PRO 229 HA 0.49 0.13 0.61 -0.51 4.44 5.16 3kcvH1 PRO 229 HB2 0.14 0.02 0.02 -0.04 2.28 2.42 3kcvH1 PRO 229 HB3 0.19 0.06 0.13 -0.04 2.02 2.36 3kcvH1 PRO 229 HG2 0.13 0.05 0.10 -0.04 2.03 2.26 3kcvH1 PRO 229 HG3 0.19 0.12 0.10 -0.04 2.03 2.40 3kcvH1 PRO 229 HD2 0.15 0.04 0.25 -0.04 3.68 4.08 3kcvH1 PRO 229 HD3 0.19 0.25 0.24 -0.04 3.65 4.29 3kcvH1 GLU 230 H 0.14 0.13 -0.17 -0.55 8.60 8.15 3kcvH1 GLU 230 HA 0.07 0.10 0.45 -0.75 4.29 4.16 3kcvH1 GLU 230 HB2 0.07 -0.06 0.09 -0.04 2.09 2.15 3kcvH1 GLU 230 HB3 0.03 0.06 -0.06 -0.04 1.99 1.98 3kcvH1 GLU 230 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 3kcvH1 GLU 230 HG3 0.04 0.04 0.05 -0.04 2.34 2.42 3kcvH1 PHE 231 H 0.15 0.07 -0.31 -0.55 8.34 7.70 3kcvH1 PHE 231 HA -0.19 0.06 0.38 -0.75 4.62 4.12 3kcvH1 PHE 231 HB2 -0.48 -0.07 0.05 -0.04 3.15 2.60 3kcvH1 PHE 231 HB3 -0.30 0.17 0.07 -0.04 3.06 2.96 3kcvH1 PHE 231 HD2 -1.08 -0.00 -0.19 -0.04 7.28 5.97 3kcvH1 PHE 231 HE2 -0.69 0.05 -0.08 -0.04 7.38 6.62 3kcvH1 PHE 231 HZ -0.17 0.01 -0.32 -0.04 7.32 6.80 3kcvH1 TRP 232 H 0.21 0.42 -0.15 -0.55 7.97 7.90 3kcvH1 TRP 232 HA 0.02 0.01 0.20 -0.75 4.62 4.09 3kcvH1 TRP 232 HB2 0.13 -0.02 0.17 -0.04 3.23 3.46 3kcvH1 TRP 232 HB3 0.10 0.14 0.04 -0.04 3.23 3.46 3kcvH1 TRP 232 HD1 0.19 -0.05 -0.22 -0.04 7.22 7.09 3kcvH1 TRP 232 HE1 0.17 0.16 -0.07 -0.04 10.20 10.42 3kcvH1 TRP 232 HE3 0.21 0.01 -0.40 -0.04 7.59 7.37 3kcvH1 TRP 232 HZ2 0.15 0.35 0.16 -0.04 7.44 8.06 3kcvH1 TRP 232 HZ3 0.57 0.00 -0.28 -0.04 7.13 7.38 3kcvH1 TRP 232 HH2 0.27 0.00 -0.13 -0.04 7.19 7.28 3kcvH1 THR 233 H 0.21 0.54 -0.16 -0.55 8.28 8.32 3kcvH1 THR 233 HA 0.09 0.01 0.48 -0.75 4.39 4.22 3kcvH1 THR 233 HB 0.06 0.06 0.18 -0.04 4.32 4.58 3kcvH1 THR 233 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.10 3kcvH1 ALA 234 H -0.04 0.55 -0.11 -0.55 8.40 8.26 3kcvH1 ALA 234 HA -0.05 -0.04 0.30 -0.75 4.34 3.79 3kcvH1 ALA 234 HB3 -0.13 -0.01 0.08 -0.04 1.41 1.31 3kcvH1 VAL 235 H -0.37 0.54 -0.12 -0.55 8.24 7.74 3kcvH1 VAL 235 HA -0.14 0.08 0.43 -0.75 4.13 3.74 3kcvH1 VAL 235 HB -0.18 -0.06 -0.01 -0.04 2.12 1.83 3kcvH1 VAL 235 HG13 -1.06 0.04 0.04 -0.04 0.97 -0.05 3kcvH1 VAL 235 HG23 -0.18 0.01 -0.34 -0.04 0.95 0.40 3kcvH1 GLY 236 H -0.03 0.25 -0.56 -0.55 8.43 7.54 3kcvH1 GLY 236 HA2 0.04 0.02 0.41 -0.51 4.01 3.96 3kcvH1 GLY 236 HA3 0.02 -0.03 0.45 -0.51 4.01 3.94 3kcvH1 SER 237 H 0.18 0.55 0.24 -0.55 8.46 8.88 3kcvH1 SER 237 HA 0.09 0.04 0.57 -0.75 4.49 4.44 3kcvH1 SER 237 HB2 0.24 0.15 -0.77 -0.04 3.95 3.54 3kcvH1 SER 237 HB3 0.66 -0.05 -0.21 -0.04 3.93 4.29 3kcvH1 ALA 238 H 0.02 0.26 0.17 -0.55 8.40 8.31 3kcvH1 ALA 238 HA -0.88 0.20 0.54 -0.75 4.34 3.45 3kcvH1 ALA 238 HB3 -0.25 0.03 -0.03 -0.04 1.41 1.12 3kcvH1 PRO 239 HA -0.07 0.12 0.36 -0.51 4.44 4.34 3kcvH1 PRO 239 HB2 -0.19 -0.03 0.01 -0.04 2.28 2.02 3kcvH1 PRO 239 HB3 -0.06 0.15 0.07 -0.04 2.02 2.13 3kcvH1 PRO 239 HG2 -0.37 0.04 0.09 -0.04 2.03 1.74 3kcvH1 PRO 239 HG3 -0.57 0.24 0.13 -0.04 2.03 1.79 3kcvH1 PRO 239 HD2 -0.66 0.07 0.20 -0.04 3.68 3.25 3kcvH1 PRO 239 HD3 -2.18 0.17 0.20 -0.04 3.65 1.80 3kcvH1 GLU 240 H -0.23 0.09 -0.45 -0.55 8.60 7.47 3kcvH1 GLU 240 HA -0.06 0.10 0.25 -0.75 4.29 3.84 3kcvH1 GLU 240 HB2 -0.11 0.03 -0.06 -0.04 2.09 1.90 3kcvH1 GLU 240 HB3 -0.07 0.02 0.07 -0.04 1.99 1.97 3kcvH1 GLU 240 HG2 -0.08 0.03 -0.01 -0.04 2.34 2.24 3kcvH1 GLU 240 HG3 -0.10 0.01 -0.04 -0.04 2.34 2.16 3kcvH1 ASN 241 H -0.25 0.58 -0.27 -0.55 8.53 8.04 3kcvH1 ASN 241 HA -0.26 0.09 0.65 -0.75 4.76 4.48 3kcvH1 ASN 241 HB2 -1.20 0.09 0.05 -0.04 2.88 1.78 3kcvH1 ASN 241 HB3 -0.66 0.01 0.13 -0.04 2.79 2.23 3kcvH1 ASN 241 HD21 -0.12 0.00 -0.04 -0.04 7.03 6.83 3kcvH1 ASN 241 HD22 -0.18 0.03 -0.08 -0.04 7.74 7.48 3kcvH1 PHE 242 H -0.05 0.45 -0.42 -0.55 8.34 7.78 3kcvH1 PHE 242 HA 0.11 0.12 0.73 -0.75 4.62 4.84 3kcvH1 PHE 242 HB2 0.13 0.14 0.14 -0.04 3.15 3.52 3kcvH1 PHE 242 HB3 0.11 -0.05 0.15 -0.04 3.06 3.22 3kcvH1 PHE 242 HD2 0.20 0.02 -0.10 -0.04 7.28 7.36 3kcvH1 PHE 242 HE2 0.32 -0.01 -0.15 -0.04 7.38 7.50 3kcvH1 PHE 242 HZ 0.18 0.04 -0.09 -0.04 7.32 7.42 3kcvH1 SER 243 H 0.09 0.29 -0.25 -0.55 8.46 8.04 3kcvH1 SER 243 HA 0.07 0.09 0.25 -0.75 4.49 4.16 3kcvH1 SER 243 HB2 0.04 -0.03 0.00 -0.04 3.95 3.92 3kcvH1 SER 243 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 3kcvH1 HIS 244 H 0.32 0.06 -0.55 -0.55 8.41 7.69 3kcvH1 HIS 244 HA 0.08 0.09 0.42 -0.75 4.63 4.46 3kcvH1 HIS 244 HB2 0.10 0.03 -0.00 -0.04 3.26 3.36 3kcvH1 HIS 244 HB3 -0.05 0.01 -0.09 -0.04 3.20 3.03 3kcvH1 HIS 244 HD2 0.20 -0.04 -0.10 -0.04 6.97 6.98 3kcvH1 HIS 244 HE1 0.17 -0.02 0.00 -0.04 7.75 7.86 3kcvH1 LEU 245 H 0.16 0.45 -0.24 -0.55 8.37 8.19 3kcvH1 LEU 245 HA 0.03 0.00 0.24 -0.75 4.35 3.87 3kcvH1 LEU 245 HB2 0.09 0.19 0.15 -0.04 1.64 2.03 3kcvH1 LEU 245 HB3 -0.01 -0.08 -0.03 -0.04 1.64 1.48 3kcvH1 LEU 245 HG 0.08 -0.04 -0.04 -0.04 1.64 1.60 3kcvH1 LEU 245 HD13 -0.08 0.03 -0.10 -0.04 0.93 0.73 3kcvH1 LEU 245 HD23 -0.08 -0.03 -0.29 -0.04 0.89 0.45 3kcvH1 THR 246 H 0.05 0.39 0.37 -0.55 8.28 8.54 3kcvH1 THR 246 HA 0.02 0.21 0.77 -0.75 4.39 4.64 3kcvH1 THR 246 HB 0.02 -0.09 0.07 -0.04 4.32 4.29 3kcvH1 THR 246 HG23 0.02 0.06 -0.32 -0.04 1.22 0.93 3kcvH1 VAL 247 H 0.04 0.25 0.13 -0.55 8.24 8.12 3kcvH1 VAL 247 HA 0.21 0.06 0.24 -0.75 4.13 3.89 3kcvH1 VAL 247 HB 0.06 0.03 -0.02 -0.04 2.12 2.15 3kcvH1 VAL 247 HG13 0.12 0.01 0.04 -0.04 0.97 1.10 3kcvH1 VAL 247 HG23 0.03 0.03 0.11 -0.04 0.95 1.08 3kcvH1 MET 248 H 0.05 0.11 -0.22 -0.55 8.47 7.87 3kcvH1 MET 248 HA 0.03 0.07 0.45 -0.75 4.52 4.32 3kcvH1 MET 248 HB2 0.03 0.00 0.10 -0.04 2.15 2.23 3kcvH1 MET 248 HB3 0.02 0.06 0.04 -0.04 2.03 2.10 3kcvH1 MET 248 HG2 0.02 0.04 0.01 -0.04 2.63 2.66 3kcvH1 MET 248 HG3 0.02 0.02 -0.03 -0.04 2.56 2.54 3kcvH1 MET 248 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 3kcvH1 ASN 249 H 0.06 0.17 -0.06 -0.55 8.53 8.15 3kcvH1 ASN 249 HA 0.06 0.02 0.51 -0.75 4.76 4.60 3kcvH1 ASN 249 HB2 0.08 0.07 0.27 -0.04 2.88 3.26 3kcvH1 ASN 249 HB3 0.11 0.06 0.04 -0.04 2.79 2.96 3kcvH1 ASN 249 HD21 -0.21 -0.04 0.05 -0.04 7.03 6.78 3kcvH1 ASN 249 HD22 0.11 0.06 0.08 -0.04 7.74 7.94 3kcvH1 PHE 250 H 0.21 0.52 -0.14 -0.55 8.34 8.37 3kcvH1 PHE 250 HA -0.00 0.08 0.33 -0.75 4.62 4.27 3kcvH1 PHE 250 HB2 -0.02 0.01 -0.09 -0.04 3.15 3.01 3kcvH1 PHE 250 HB3 -0.01 0.10 0.07 -0.04 3.06 3.18 3kcvH1 PHE 250 HD2 -0.02 0.00 -0.03 -0.04 7.28 7.19 3kcvH1 PHE 250 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.19 3kcvH1 PHE 250 HZ -0.02 -0.02 -0.14 -0.04 7.32 7.10 3kcvH1 ILE 251 H -0.05 0.59 -0.08 -0.55 8.25 8.16 3kcvH1 ILE 251 HA -0.45 -0.06 0.41 -0.75 4.18 3.32 3kcvH1 ILE 251 HB -0.05 0.12 0.20 -0.04 1.89 2.12 3kcvH1 ILE 251 HG12 -0.10 0.24 0.19 -0.04 1.49 1.78 3kcvH1 ILE 251 HG13 -0.03 -0.06 0.02 -0.04 1.21 1.10 3kcvH1 ILE 251 HG23 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3kcvH1 ILE 251 HD13 -0.19 -0.03 0.01 -0.04 0.88 0.64 3kcvH1 THR 252 H -0.00 0.59 -0.02 -0.55 8.28 8.29 3kcvH1 THR 252 HA 0.02 0.06 0.59 -0.75 4.39 4.31 3kcvH1 THR 252 HB 0.08 -0.03 0.06 -0.04 4.32 4.39 3kcvH1 THR 252 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 3kcvH1 ASP 253 H 0.05 0.67 0.10 -0.55 8.40 8.67 3kcvH1 ASP 253 HA 0.06 0.07 0.73 -0.75 4.63 4.74 3kcvH1 ASP 253 HB2 0.10 0.15 0.18 -0.04 2.71 3.11 3kcvH1 ASP 253 HB3 0.12 0.10 0.20 -0.04 2.70 3.08 3kcvH1 ASN 254 H -0.02 0.09 -0.37 -0.55 8.53 7.68 3kcvH1 ASN 254 HA 0.00 0.21 0.91 -0.75 4.76 5.13 3kcvH1 ASN 254 HB2 0.13 0.11 -0.16 -0.04 2.88 2.92 3kcvH1 ASN 254 HB3 0.16 0.15 0.21 -0.04 2.79 3.28 3kcvH1 ASN 254 HD21 0.13 -0.13 -0.07 -0.04 7.03 6.92 3kcvH1 ASN 254 HD22 0.13 0.58 -0.07 -0.04 7.74 8.34 3kcvH1 LEU 255 H -0.21 0.69 0.24 -0.55 8.37 8.54 3kcvH1 LEU 255 HA -0.08 -0.06 0.22 -0.75 4.35 3.67 3kcvH1 LEU 255 HB2 -0.76 0.07 0.06 -0.04 1.64 0.97 3kcvH1 LEU 255 HB3 -0.28 0.08 0.16 -0.04 1.64 1.55 3kcvH1 LEU 255 HG -0.06 -0.04 -0.03 -0.04 1.64 1.47 3kcvH1 LEU 255 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 3kcvH1 LEU 255 HD23 -0.48 0.00 -0.03 -0.04 0.89 0.34 3kcvH1 ILE 256 H -0.12 0.60 0.03 -0.55 8.25 8.22 3kcvH1 ILE 256 HA -0.05 -0.02 0.46 -0.75 4.18 3.82 3kcvH1 ILE 256 HB 0.00 0.17 0.19 -0.04 1.89 2.21 3kcvH1 ILE 256 HG12 0.01 -0.07 0.04 -0.04 1.49 1.43 3kcvH1 ILE 256 HG13 -0.05 -0.03 0.08 -0.04 1.21 1.17 3kcvH1 ILE 256 HG23 0.16 -0.03 -0.10 -0.04 0.93 0.92 3kcvH1 ILE 256 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.79 3kcvH1 PRO 257 HA -0.58 0.01 0.47 -0.51 4.44 3.82 3kcvH1 PRO 257 HB2 -0.46 0.07 -0.14 -0.04 2.28 1.70 3kcvH1 PRO 257 HB3 -1.34 0.06 0.14 -0.04 2.02 0.83 3kcvH1 PRO 257 HG2 -0.42 0.18 -0.18 -0.04 2.03 1.57 3kcvH1 PRO 257 HG3 -1.50 -0.02 0.05 -0.04 2.03 0.53 3kcvH1 PRO 257 HD2 -0.21 0.15 -0.55 -0.04 3.68 3.02 3kcvH1 PRO 257 HD3 -0.18 0.15 0.02 -0.04 3.65 3.60 3kcvH1 VAL 258 H -0.16 0.77 -0.18 -0.55 8.24 8.12 3kcvH1 VAL 258 HA -0.11 0.23 0.42 -0.75 4.13 3.92 3kcvH1 VAL 258 HB -0.03 0.08 -0.05 -0.04 2.12 2.08 3kcvH1 VAL 258 HG13 0.01 -0.03 -0.31 -0.04 0.97 0.60 3kcvH1 VAL 258 HG23 -0.04 0.05 0.01 -0.04 0.95 0.93 3kcvH1 THR 259 H -0.08 0.64 -0.09 -0.55 8.28 8.20 3kcvH1 THR 259 HA -0.05 -0.08 0.52 -0.75 4.39 4.03 3kcvH1 THR 259 HB -0.08 0.20 0.23 -0.04 4.32 4.63 3kcvH1 THR 259 HG23 -0.25 -0.04 -0.09 -0.04 1.22 0.81 3kcvH1 ILE 260 H -0.06 0.53 -0.19 -0.55 8.25 7.98 3kcvH1 ILE 260 HA 0.02 -0.02 0.40 -0.75 4.18 3.83 3kcvH1 ILE 260 HB 0.00 0.13 0.22 -0.04 1.89 2.21 3kcvH1 ILE 260 HG12 0.06 -0.06 0.05 -0.04 1.49 1.50 3kcvH1 ILE 260 HG13 0.03 -0.05 0.06 -0.04 1.21 1.21 3kcvH1 ILE 260 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 3kcvH1 ILE 260 HD13 0.16 0.03 -0.03 -0.04 0.88 0.99 3kcvH1 GLY 261 H -0.06 0.53 -0.16 -0.55 8.43 8.19 3kcvH1 GLY 261 HA2 -0.03 -0.03 0.44 -0.51 4.01 3.88 3kcvH1 GLY 261 HA3 -0.06 0.29 0.51 -0.51 4.01 4.23 3kcvH1 ASN 262 H -0.05 0.59 -0.21 -0.55 8.53 8.32 3kcvH1 ASN 262 HA -0.08 0.24 0.31 -0.75 4.76 4.48 3kcvH1 ASN 262 HB2 0.00 0.20 0.30 -0.04 2.88 3.34 3kcvH1 ASN 262 HB3 -0.03 -0.08 0.01 -0.04 2.79 2.64 3kcvH1 ASN 262 HD21 -0.11 0.18 0.41 -0.04 7.03 7.47 3kcvH1 ASN 262 HD22 -0.10 0.45 0.28 -0.04 7.74 8.32 3kcvH1 ILE 263 H 0.02 0.59 -0.14 -0.55 8.25 8.16 3kcvH1 ILE 263 HA -0.03 -0.03 0.46 -0.75 4.18 3.82 3kcvH1 ILE 263 HB 0.05 0.17 0.20 -0.04 1.89 2.27 3kcvH1 ILE 263 HG12 0.13 -0.07 0.02 -0.04 1.49 1.53 3kcvH1 ILE 263 HG13 0.15 0.01 0.04 -0.04 1.21 1.37 3kcvH1 ILE 263 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 3kcvH1 ILE 263 HD13 0.18 -0.01 -0.06 -0.04 0.88 0.96 3kcvH1 ILE 264 H -0.01 0.70 0.02 -0.55 8.25 8.42 3kcvH1 ILE 264 HA -0.03 -0.02 0.58 -0.75 4.18 3.95 3kcvH1 ILE 264 HB -0.02 0.16 0.18 -0.04 1.89 2.17 3kcvH1 ILE 264 HG12 -0.01 -0.06 0.06 -0.04 1.49 1.44 3kcvH1 ILE 264 HG13 0.00 0.12 0.12 -0.04 1.21 1.41 3kcvH1 ILE 264 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3kcvH1 ILE 264 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.80 3kcvH1 GLY 265 H -0.04 0.56 -0.33 -0.55 8.43 8.06 3kcvH1 GLY 265 HA2 -0.05 -0.03 0.37 -0.51 4.01 3.79 3kcvH1 GLY 265 HA3 -0.06 0.20 0.37 -0.51 4.01 4.01 3kcvH1 GLY 266 H -0.05 0.38 -0.12 -0.55 8.43 8.09 3kcvH1 GLY 266 HA2 -0.06 0.10 0.81 -0.51 4.01 4.35 3kcvH1 GLY 266 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 3kcvH1 GLY 267 H -0.05 0.70 0.03 -0.55 8.43 8.56 3kcvH1 GLY 267 HA2 -0.16 -0.03 0.39 -0.51 4.01 3.70 3kcvH1 GLY 267 HA3 -0.10 0.09 0.38 -0.51 4.01 3.87 3kcvH1 LEU 268 H -0.05 0.54 -0.26 -0.55 8.37 8.05 3kcvH1 LEU 268 HA -0.03 0.01 0.43 -0.75 4.35 4.01 3kcvH1 LEU 268 HB2 -0.04 0.09 0.04 -0.04 1.64 1.69 3kcvH1 LEU 268 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 3kcvH1 LEU 268 HG -0.04 0.76 0.17 -0.04 1.64 2.49 3kcvH1 LEU 268 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 3kcvH1 LEU 268 HD23 -0.02 -0.05 -0.05 -0.04 0.89 0.73 3kcvH1 LEU 269 H -0.06 0.29 -0.26 -0.55 8.37 7.79 3kcvH1 LEU 269 HA -0.08 0.05 0.54 -0.75 4.35 4.10 3kcvH1 LEU 269 HB2 -0.08 0.11 0.26 -0.04 1.64 1.89 3kcvH1 LEU 269 HB3 -0.13 -0.08 0.03 -0.04 1.64 1.42 3kcvH1 LEU 269 HG -0.06 0.09 0.13 -0.04 1.64 1.76 3kcvH1 LEU 269 HD13 -0.06 0.01 0.06 -0.04 0.93 0.90 3kcvH1 LEU 269 HD23 -0.12 -0.01 0.06 -0.04 0.89 0.78 3kcvH1 VAL 270 H -0.09 0.64 -0.16 -0.55 8.24 8.09 3kcvH1 VAL 270 HA -0.07 0.01 0.47 -0.75 4.13 3.78 3kcvH1 VAL 270 HB -0.18 0.13 0.13 -0.04 2.12 2.16 3kcvH1 VAL 270 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.71 3kcvH1 VAL 270 HG23 -0.09 0.04 -0.10 -0.04 0.95 0.75 3kcvH1 GLY 271 H -0.06 0.68 0.03 -0.55 8.43 8.53 3kcvH1 GLY 271 HA2 0.04 -0.02 0.43 -0.51 4.01 3.95 3kcvH1 GLY 271 HA3 0.04 0.05 0.34 -0.51 4.01 3.92 3kcvH1 LEU 272 H 0.02 0.54 -0.26 -0.55 8.37 8.13 3kcvH1 LEU 272 HA 0.15 0.00 0.54 -0.75 4.35 4.29 3kcvH1 LEU 272 HB2 0.03 0.00 0.11 -0.04 1.64 1.74 3kcvH1 LEU 272 HB3 -0.03 0.10 0.17 -0.04 1.64 1.84 3kcvH1 LEU 272 HG -0.00 -0.00 -0.21 -0.04 1.64 1.38 3kcvH1 LEU 272 HD13 0.07 -0.02 0.06 -0.04 0.93 0.99 3kcvH1 LEU 272 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3kcvH1 THR 273 H -0.05 0.72 0.02 -0.55 8.28 8.42 3kcvH1 THR 273 HA -0.09 -0.02 0.47 -0.75 4.39 3.99 3kcvH1 THR 273 HB -0.06 0.06 0.27 -0.04 4.32 4.55 3kcvH1 THR 273 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.01 3kcvH1 TYR 274 H 0.12 0.70 -0.09 -0.55 8.29 8.47 3kcvH1 TYR 274 HA -0.02 0.00 0.30 -0.75 4.56 4.09 3kcvH1 TYR 274 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 3kcvH1 TYR 274 HB3 -0.16 0.09 0.16 -0.04 2.98 3.03 3kcvH1 TYR 274 HD2 -0.64 0.02 -0.02 -0.04 7.15 6.47 3kcvH1 TYR 274 HE2 -1.15 -0.00 -0.03 -0.04 6.85 5.62 3kcvH1 TRP 275 H 0.13 0.51 -0.01 -0.55 7.97 8.06 3kcvH1 TRP 275 HA -0.23 0.02 0.45 -0.75 4.62 4.11 3kcvH1 TRP 275 HB2 0.04 0.09 0.20 -0.04 3.23 3.51 3kcvH1 TRP 275 HB3 0.02 -0.02 -0.01 -0.04 3.23 3.18 3kcvH1 TRP 275 HD1 0.08 0.02 0.01 -0.04 7.22 7.29 3kcvH1 TRP 275 HE1 0.09 -0.04 0.01 -0.04 10.20 10.21 3kcvH1 TRP 275 HE3 0.07 -0.00 0.07 -0.04 7.59 7.68 3kcvH1 TRP 275 HZ2 0.06 -0.03 -0.00 -0.04 7.44 7.43 3kcvH1 TRP 275 HZ3 0.15 0.03 -0.03 -0.04 7.13 7.24 3kcvH1 TRP 275 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 3kcvH1 VAL 276 H 0.18 0.56 -0.04 -0.55 8.24 8.38 3kcvH1 VAL 276 HA 0.10 -0.02 0.36 -0.75 4.13 3.82 3kcvH1 VAL 276 HB 0.05 0.26 0.19 -0.04 2.12 2.57 3kcvH1 VAL 276 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 3kcvH1 VAL 276 HG23 0.06 -0.04 0.04 -0.04 0.95 0.97 3kcvH1 ILE 277 H 0.04 0.67 -0.00 -0.55 8.25 8.41 3kcvH1 ILE 277 HA 0.04 0.04 0.55 -0.75 4.18 4.06 3kcvH1 ILE 277 HB 0.04 0.21 0.12 -0.04 1.89 2.22 3kcvH1 ILE 277 HG12 0.07 -0.02 0.04 -0.04 1.49 1.54 3kcvH1 ILE 277 HG13 0.05 -0.04 -0.01 -0.04 1.21 1.17 3kcvH1 ILE 277 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 3kcvH1 ILE 277 HD13 0.10 -0.01 -0.01 -0.04 0.88 0.92 3kcvH1 TYR 278 H 0.04 0.49 -0.16 -0.55 8.29 8.12 3kcvH1 TYR 278 HA -0.08 0.02 0.52 -0.75 4.56 4.27 3kcvH1 TYR 278 HB2 -0.45 -0.10 0.10 -0.04 3.06 2.57 3kcvH1 TYR 278 HB3 -0.56 0.35 0.25 -0.04 2.98 2.97 3kcvH1 TYR 278 HD2 0.10 0.02 -0.04 -0.04 7.15 7.19 3kcvH1 TYR 278 HE2 0.28 -0.04 -0.04 -0.04 6.85 7.01 3kcvH1 LEU 279 H 0.16 0.67 -0.01 -0.55 8.37 8.65 3kcvH1 LEU 279 HA -0.19 -0.02 0.37 -0.75 4.35 3.76 3kcvH1 LEU 279 HB2 0.06 0.08 0.08 -0.04 1.64 1.81 3kcvH1 LEU 279 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.57 3kcvH1 LEU 279 HG 0.49 0.13 0.16 -0.04 1.64 2.37 3kcvH1 LEU 279 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.76 3kcvH1 LEU 279 HD23 0.05 -0.03 0.03 -0.04 0.89 0.89 3kcvH1 ARG 280 H -0.04 0.17 -0.71 -0.55 8.46 7.33 3kcvH1 ARG 280 HA -0.04 0.01 0.21 -0.75 4.34 3.76