============================================================================= 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 1 0.900 -33.363 -1.540 11.143 -99.200 -91.000 PHE 6 1.000 -31.077 -0.570 24.785 -99.200 -91.000 TYR 7 0.840 -34.340 -5.060 20.816 -99.200 -91.000 PHE 15 1.000 -25.178 -14.082 25.727 -99.200 -91.000 PHE 20 1.000 -17.814 -10.316 38.131 -99.200 -91.000 PHE 22 1.000 -19.092 -21.712 35.505 -99.200 -91.000 TYR 23 0.840 -14.724 -14.722 40.344 -99.200 -91.000 PHE 35 1.000 -5.862 -13.880 45.703 -99.200 -91.000 PHE 46 1.000 -16.136 -12.841 34.133 -99.200 -91.000 PHE 61 1.000 -18.102 1.033 26.753 -99.200 -91.000 TRP 78 1.040 -10.214 7.512 18.399 -99.200 -91.000 TRP6 78 1.020 -8.250 8.817 18.348 -99.200 -91.000 TRP 85 1.040 -17.518 2.646 21.816 -99.200 -91.000 TRP6 85 1.020 -15.480 3.671 22.383 -99.200 -91.000 TYR 89 0.840 -21.080 2.259 29.980 -99.200 -91.000 PHE 90 1.000 -29.893 2.919 29.240 -99.200 -91.000 PHE 99 1.000 -28.050 -13.432 34.768 -99.200 -91.000 TRP 104 1.040 -33.828 -10.374 45.416 -99.200 -91.000 TRP6 104 1.020 -32.507 -10.214 47.359 -99.200 -91.000 TYR 109 0.840 -30.443 -13.672 50.160 -99.200 -91.000 TRP 116 1.040 -23.634 -17.857 44.822 -99.200 -91.000 TRP6 116 1.020 -24.588 -15.832 44.061 -99.200 -91.000 HIS 126 0.900 -10.652 -5.858 46.288 -99.200 -91.000 HIS 129 0.900 -14.039 -0.442 50.797 -99.200 -91.000 HIS 130 0.900 -9.841 -1.450 43.420 -99.200 -91.000 PHE 132 1.000 -10.838 8.892 39.034 -99.200 -91.000 TRP 151 1.040 -6.479 -9.105 16.723 -99.200 -91.000 TRP6 151 1.020 -7.707 -8.576 14.781 -99.200 -91.000 TYR 154 0.840 -11.806 -10.616 12.452 -99.200 -91.000 PHE 164 1.000 -13.026 -24.789 24.157 -99.200 -91.000 PHE 173 1.000 -11.199 -9.566 32.870 -99.200 -91.000 PHE 178 1.000 -5.329 -7.373 35.542 -99.200 -91.000 HIS 180 0.900 -15.741 -5.599 30.779 -99.200 -91.000 PHE 186 1.000 -24.557 -10.366 38.440 -99.200 -91.000 PHE 197 1.000 -33.984 -3.760 48.437 -99.200 -91.000 PHE 202 1.000 -26.838 -12.948 53.522 -99.200 -91.000 TRP 203 1.040 -28.366 -9.433 56.967 -99.200 -91.000 TRP6 203 1.020 -26.546 -8.365 55.938 -99.200 -91.000 PHE 213 1.000 -20.560 -6.661 53.696 -99.200 -91.000 HIS 215 0.900 -16.837 3.306 52.216 -99.200 -91.000 PHE 221 1.000 -21.715 0.348 40.067 -99.200 -91.000 TYR 245 0.840 -5.407 4.894 13.184 -99.200 -91.000 TRP 246 1.040 2.152 4.095 16.495 -99.200 -91.000 TRP6 246 1.020 3.475 5.804 15.543 -99.200 -91.000 TYR 249 0.840 1.818 6.300 9.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kcvA1 HIS 30 HA 0.00 0.05 0.24 -0.75 4.63 4.17 3kcvA1 HIS 30 HB2 0.01 0.01 0.08 -0.04 3.26 3.32 3kcvA1 HIS 30 HB3 -0.00 -0.16 -0.04 -0.04 3.20 2.96 3kcvA1 HIS 30 HD2 0.02 0.03 0.04 -0.04 6.97 7.00 3kcvA1 HIS 30 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 3kcvA1 PRO 31 HA 0.03 0.07 0.35 -0.51 4.44 4.38 3kcvA1 PRO 31 HB2 -0.02 -0.00 0.10 -0.04 2.28 2.31 3kcvA1 PRO 31 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3kcvA1 PRO 31 HG2 -0.03 0.07 0.10 -0.04 2.03 2.12 3kcvA1 PRO 31 HG3 -0.03 0.08 0.10 -0.04 2.03 2.14 3kcvA1 PRO 31 HD2 -0.03 0.09 0.17 -0.04 3.68 3.87 3kcvA1 PRO 31 HD3 -0.12 0.22 0.20 -0.04 3.65 3.90 3kcvA1 LEU 32 H -0.01 0.17 -0.08 -0.55 8.37 7.90 3kcvA1 LEU 32 HA -0.21 0.07 0.45 -0.75 4.35 3.91 3kcvA1 LEU 32 HB2 -0.09 0.04 0.02 -0.04 1.64 1.57 3kcvA1 LEU 32 HB3 -0.31 0.05 0.05 -0.04 1.64 1.38 3kcvA1 LEU 32 HG -0.12 0.01 0.02 -0.04 1.64 1.51 3kcvA1 LEU 32 HD13 0.00 -0.03 0.06 -0.04 0.93 0.93 3kcvA1 LEU 32 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 3kcvA1 LYS 33 H -0.02 0.18 -0.32 -0.55 8.42 7.71 3kcvA1 LYS 33 HA 0.01 0.04 0.52 -0.75 4.32 4.13 3kcvA1 LYS 33 HB2 0.06 -0.06 0.09 -0.04 1.87 1.93 3kcvA1 LYS 33 HB3 0.07 0.20 0.09 -0.04 1.79 2.11 3kcvA1 LYS 33 HG2 0.12 -0.05 0.05 -0.04 1.46 1.53 3kcvA1 LYS 33 HG3 0.08 -0.01 0.03 -0.04 1.46 1.52 3kcvA1 LYS 33 HD2 0.07 0.08 -0.02 -0.04 1.69 1.78 3kcvA1 LYS 33 HD3 0.07 -0.00 -0.07 -0.04 1.68 1.63 3kcvA1 LYS 33 HE2 0.05 0.03 -0.01 -0.04 2.99 3.01 3kcvA1 LYS 33 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 3kcvA1 THR 34 H 0.02 0.57 -0.05 -0.55 8.28 8.27 3kcvA1 THR 34 HA 0.04 0.06 0.46 -0.75 4.39 4.19 3kcvA1 THR 34 HB 0.06 0.15 0.17 -0.04 4.32 4.65 3kcvA1 THR 34 HG23 0.09 -0.03 -0.17 -0.04 1.22 1.06 3kcvA1 PHE 35 H 0.06 0.50 -0.14 -0.55 8.34 8.20 3kcvA1 PHE 35 HA -0.05 0.00 0.47 -0.75 4.62 4.29 3kcvA1 PHE 35 HB2 -0.13 0.03 0.13 -0.04 3.15 3.14 3kcvA1 PHE 35 HB3 -0.33 0.15 0.16 -0.04 3.06 3.00 3kcvA1 PHE 35 HD2 -0.06 0.04 -0.06 -0.04 7.28 7.16 3kcvA1 PHE 35 HE2 -0.29 -0.00 -0.04 -0.04 7.38 7.00 3kcvA1 PHE 35 HZ -0.70 0.02 -0.05 -0.04 7.32 6.55 3kcvA1 TYR 36 H -0.22 0.53 -0.09 -0.55 8.29 7.95 3kcvA1 TYR 36 HA -0.01 0.01 0.54 -0.75 4.56 4.35 3kcvA1 TYR 36 HB2 0.02 0.13 0.13 -0.04 3.06 3.30 3kcvA1 TYR 36 HB3 -0.00 -0.03 0.05 -0.04 2.98 2.96 3kcvA1 TYR 36 HD2 0.10 -0.03 0.01 -0.04 7.15 7.19 3kcvA1 TYR 36 HE2 0.06 -0.04 -0.05 -0.04 6.85 6.78 3kcvA1 LEU 37 H 0.06 0.59 -0.12 -0.55 8.37 8.35 3kcvA1 LEU 37 HA -0.03 0.07 0.57 -0.75 4.35 4.21 3kcvA1 LEU 37 HB2 0.02 0.06 0.20 -0.04 1.64 1.88 3kcvA1 LEU 37 HB3 0.01 -0.00 0.18 -0.04 1.64 1.80 3kcvA1 LEU 37 HG 0.07 0.21 0.08 -0.04 1.64 1.97 3kcvA1 LEU 37 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 3kcvA1 LEU 37 HD23 0.04 0.01 -0.04 -0.04 0.89 0.87 3kcvA1 ALA 38 H -0.08 0.60 -0.08 -0.55 8.40 8.30 3kcvA1 ALA 38 HA -0.06 0.36 0.73 -0.75 4.34 4.60 3kcvA1 ALA 38 HB3 -0.19 0.07 0.24 -0.04 1.41 1.49 3kcvA1 ILE 39 H -0.28 0.62 -0.08 -0.55 8.25 7.97 3kcvA1 ILE 39 HA -0.23 0.29 0.42 -0.75 4.18 3.91 3kcvA1 ILE 39 HB -0.09 0.14 0.24 -0.04 1.89 2.14 3kcvA1 ILE 39 HG12 -0.35 0.14 0.22 -0.04 1.49 1.46 3kcvA1 ILE 39 HG13 -0.68 0.14 0.17 -0.04 1.21 0.80 3kcvA1 ILE 39 HG23 -0.07 -0.03 -0.11 -0.04 0.93 0.67 3kcvA1 ILE 39 HD13 0.14 -0.03 0.00 -0.04 0.88 0.96 3kcvA1 THR 40 H -0.17 0.49 -0.29 -0.55 8.28 7.76 3kcvA1 THR 40 HA -0.41 0.01 0.42 -0.75 4.39 3.65 3kcvA1 THR 40 HB -0.28 0.09 0.16 -0.04 4.32 4.25 3kcvA1 THR 40 HG23 -0.80 -0.01 -0.06 -0.04 1.22 0.30 3kcvA1 ALA 41 H -0.21 0.52 -0.19 -0.55 8.40 7.97 3kcvA1 ALA 41 HA -0.14 0.01 0.37 -0.75 4.34 3.83 3kcvA1 ALA 41 HB3 -0.03 0.01 -0.21 -0.04 1.41 1.15 3kcvA1 GLY 42 H -0.14 0.59 -0.13 -0.55 8.43 8.21 3kcvA1 GLY 42 HA2 -0.02 -0.06 0.37 -0.51 4.01 3.78 3kcvA1 GLY 42 HA3 -0.07 0.26 0.46 -0.51 4.01 4.15 3kcvA1 VAL 43 H -0.22 0.47 -0.33 -0.55 8.24 7.62 3kcvA1 VAL 43 HA -0.33 0.03 0.36 -0.75 4.13 3.43 3kcvA1 VAL 43 HB -0.33 0.15 0.21 -0.04 2.12 2.11 3kcvA1 VAL 43 HG13 -0.20 -0.02 -0.15 -0.04 0.97 0.56 3kcvA1 VAL 43 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.89 3kcvA1 PHE 44 H -0.28 0.74 0.02 -0.55 8.34 8.27 3kcvA1 PHE 44 HA -0.24 -0.00 0.43 -0.75 4.62 4.05 3kcvA1 PHE 44 HB2 -0.12 0.04 0.13 -0.04 3.15 3.16 3kcvA1 PHE 44 HB3 -0.14 0.05 0.06 -0.04 3.06 2.98 3kcvA1 PHE 44 HD2 -0.12 -0.08 -0.18 -0.04 7.28 6.86 3kcvA1 PHE 44 HE2 -0.06 0.01 -0.14 -0.04 7.38 7.15 3kcvA1 PHE 44 HZ -0.05 0.02 -0.08 -0.04 7.32 7.17 3kcvA1 ILE 45 H -0.04 0.72 -0.28 -0.55 8.25 8.09 3kcvA1 ILE 45 HA -0.17 -0.01 0.42 -0.75 4.18 3.68 3kcvA1 ILE 45 HB 0.02 0.16 0.00 -0.04 1.89 2.03 3kcvA1 ILE 45 HG12 0.13 -0.12 -0.12 -0.04 1.49 1.34 3kcvA1 ILE 45 HG13 0.08 -0.03 0.02 -0.04 1.21 1.24 3kcvA1 ILE 45 HG23 0.12 0.07 -0.24 -0.04 0.93 0.83 3kcvA1 ILE 45 HD13 -0.08 -0.00 -0.13 -0.04 0.88 0.63 3kcvA1 SER 46 H -0.23 0.47 -0.19 -0.55 8.46 7.96 3kcvA1 SER 46 HA -0.31 -0.01 0.58 -0.75 4.49 4.00 3kcvA1 SER 46 HB2 -0.81 0.14 0.17 -0.04 3.95 3.41 3kcvA1 SER 46 HB3 -0.67 -0.06 0.01 -0.04 3.93 3.16 3kcvA1 ILE 47 H -0.58 0.70 -0.04 -0.55 8.25 7.78 3kcvA1 ILE 47 HA 0.01 -0.01 0.46 -0.75 4.18 3.89 3kcvA1 ILE 47 HB -0.19 0.24 0.17 -0.04 1.89 2.08 3kcvA1 ILE 47 HG12 -0.14 -0.06 0.03 -0.04 1.49 1.27 3kcvA1 ILE 47 HG13 -0.74 0.26 0.07 -0.04 1.21 0.76 3kcvA1 ILE 47 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 3kcvA1 ILE 47 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.73 3kcvA1 ALA 48 H -0.22 0.42 -0.31 -0.55 8.40 7.74 3kcvA1 ALA 48 HA -0.14 0.03 0.43 -0.75 4.34 3.91 3kcvA1 ALA 48 HB3 -1.06 0.07 0.23 -0.04 1.41 0.61 3kcvA1 PHE 49 H 0.12 0.37 -0.18 -0.55 8.34 8.09 3kcvA1 PHE 49 HA 0.58 0.03 0.42 -0.75 4.62 4.91 3kcvA1 PHE 49 HB2 0.30 0.12 0.22 -0.04 3.15 3.75 3kcvA1 PHE 49 HB3 0.52 -0.00 -0.03 -0.04 3.06 3.52 3kcvA1 PHE 49 HD2 0.35 0.02 0.11 -0.04 7.28 7.71 3kcvA1 PHE 49 HE2 -0.12 -0.05 -0.23 -0.04 7.38 6.94 3kcvA1 PHE 49 HZ -0.12 0.05 -0.08 -0.04 7.32 7.13 3kcvA1 VAL 50 H 0.27 0.70 -0.05 -0.55 8.24 8.62 3kcvA1 VAL 50 HA 0.56 0.01 0.56 -0.75 4.13 4.51 3kcvA1 VAL 50 HB 0.34 0.12 0.15 -0.04 2.12 2.70 3kcvA1 VAL 50 HG13 0.46 -0.01 -0.19 -0.04 0.97 1.18 3kcvA1 VAL 50 HG23 0.52 -0.00 -0.03 -0.04 0.95 1.40 3kcvA1 PHE 51 H 0.38 0.62 -0.12 -0.55 8.34 8.67 3kcvA1 PHE 51 HA 0.17 -0.02 0.37 -0.75 4.62 4.39 3kcvA1 PHE 51 HB2 0.08 0.07 0.11 -0.04 3.15 3.36 3kcvA1 PHE 51 HB3 0.10 0.16 -0.00 -0.04 3.06 3.28 3kcvA1 PHE 51 HD2 0.06 0.09 0.09 -0.04 7.28 7.47 3kcvA1 PHE 51 HE2 0.04 -0.02 0.02 -0.04 7.38 7.38 3kcvA1 PHE 51 HZ 0.03 -0.03 0.00 -0.04 7.32 7.29 3kcvA1 TYR 52 H 0.48 0.40 -0.34 -0.55 8.29 8.27 3kcvA1 TYR 52 HA -0.03 0.06 0.41 -0.75 4.56 4.24 3kcvA1 TYR 52 HB2 0.24 0.02 0.02 -0.04 3.06 3.31 3kcvA1 TYR 52 HB3 0.42 0.09 0.15 -0.04 2.98 3.60 3kcvA1 TYR 52 HD2 0.11 -0.04 -0.21 -0.04 7.15 6.96 3kcvA1 TYR 52 HE2 -0.07 0.01 -0.05 -0.04 6.85 6.70 3kcvA1 ILE 53 H 0.35 0.61 -0.04 -0.55 8.25 8.61 3kcvA1 ILE 53 HA -0.31 0.00 0.44 -0.75 4.18 3.56 3kcvA1 ILE 53 HB -0.10 0.12 0.16 -0.04 1.89 2.03 3kcvA1 ILE 53 HG12 0.18 0.25 0.08 -0.04 1.49 1.97 3kcvA1 ILE 53 HG13 -0.34 -0.08 -0.05 -0.04 1.21 0.69 3kcvA1 ILE 53 HG23 -1.36 -0.03 -0.24 -0.04 0.93 -0.74 3kcvA1 ILE 53 HD13 -0.17 -0.03 -0.13 -0.04 0.88 0.51 3kcvA1 THR 54 H 0.24 0.68 -0.20 -0.55 8.28 8.45 3kcvA1 THR 54 HA 0.26 -0.04 0.37 -0.75 4.39 4.22 3kcvA1 THR 54 HB 0.41 0.12 0.11 -0.04 4.32 4.92 3kcvA1 THR 54 HG23 0.25 -0.02 -0.15 -0.04 1.22 1.25 3kcvA1 ALA 55 H -0.02 0.52 -0.16 -0.55 8.40 8.19 3kcvA1 ALA 55 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 3kcvA1 ALA 55 HB3 -0.22 -0.01 0.05 -0.04 1.41 1.19 3kcvA1 THR 56 H -0.30 0.49 -0.16 -0.55 8.28 7.76 3kcvA1 THR 56 HA -0.17 0.08 0.33 -0.75 4.39 3.87 3kcvA1 THR 56 HB -0.26 -0.12 0.05 -0.04 4.32 3.95 3kcvA1 THR 56 HG23 -0.43 0.02 -0.04 -0.04 1.22 0.73 3kcvA1 THR 57 H -0.10 0.34 -0.35 -0.55 8.28 7.62 3kcvA1 THR 57 HA -0.08 -0.08 0.47 -0.75 4.39 3.94 3kcvA1 THR 57 HB 0.05 0.15 0.08 -0.04 4.32 4.55 3kcvA1 THR 57 HG23 0.07 -0.04 -0.29 -0.04 1.22 0.91 3kcvA1 GLY 58 H -0.03 0.09 0.23 -0.55 8.43 8.18 3kcvA1 GLY 58 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.84 3kcvA1 GLY 58 HA3 0.00 0.18 0.74 -0.51 4.01 4.42 3kcvA1 THR 59 H -0.04 0.40 0.06 -0.55 8.28 8.15 3kcvA1 THR 59 HA -0.02 0.11 0.82 -0.75 4.39 4.54 3kcvA1 THR 59 HB -0.06 -0.09 0.13 -0.04 4.32 4.27 3kcvA1 THR 59 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.98 3kcvA1 GLY 60 H -0.00 0.07 -0.37 -0.55 8.43 7.58 3kcvA1 GLY 60 HA2 0.02 0.14 0.62 -0.51 4.01 4.29 3kcvA1 GLY 60 HA3 0.01 0.00 0.26 -0.51 4.01 3.78 3kcvA1 THR 61 H 0.00 0.11 -0.11 -0.55 8.28 7.73 3kcvA1 THR 61 HA 0.01 0.09 0.51 -0.75 4.39 4.25 3kcvA1 THR 61 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 3kcvA1 THR 61 HG23 0.00 0.04 0.10 -0.04 1.22 1.33 3kcvA1 MET 62 H -0.00 -0.03 -0.20 -0.55 8.47 7.68 3kcvA1 MET 62 HA 0.00 0.05 0.40 -0.75 4.52 4.22 3kcvA1 MET 62 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.12 3kcvA1 MET 62 HB3 -0.02 0.03 -0.16 -0.04 2.03 1.84 3kcvA1 MET 62 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.58 3kcvA1 MET 62 HG3 -0.01 -0.01 -0.00 -0.04 2.56 2.50 3kcvA1 MET 62 HE3 -0.04 0.01 -0.20 -0.04 2.10 1.83 3kcvA1 PRO 63 HA 0.06 0.08 0.51 -0.51 4.44 4.57 3kcvA1 PRO 63 HB2 0.02 -0.17 0.10 -0.04 2.28 2.19 3kcvA1 PRO 63 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 3kcvA1 PRO 63 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 3kcvA1 PRO 63 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 3kcvA1 PRO 63 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 3kcvA1 PRO 63 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 3kcvA1 PHE 64 H 0.19 0.17 0.17 -0.55 8.34 8.32 3kcvA1 PHE 64 HA -0.03 0.16 0.27 -0.75 4.62 4.27 3kcvA1 PHE 64 HB2 -0.02 0.07 0.17 -0.04 3.15 3.33 3kcvA1 PHE 64 HB3 -0.02 -0.12 0.14 -0.04 3.06 3.02 3kcvA1 PHE 64 HD2 -0.03 -0.02 -0.04 -0.04 7.28 7.15 3kcvA1 PHE 64 HE2 -0.05 0.03 -0.02 -0.04 7.38 7.30 3kcvA1 PHE 64 HZ -0.06 0.06 -0.03 -0.04 7.32 7.24 3kcvA1 GLY 65 H 0.16 0.05 -0.15 -0.55 8.43 7.94 3kcvA1 GLY 65 HA2 -0.05 0.11 0.41 -0.51 4.01 3.97 3kcvA1 GLY 65 HA3 0.02 0.01 0.32 -0.51 4.01 3.85 3kcvA1 MET 66 H -0.01 0.09 -0.07 -0.55 8.47 7.93 3kcvA1 MET 66 HA -0.04 -0.04 0.13 -0.75 4.52 3.81 3kcvA1 MET 66 HB2 -0.03 0.11 0.07 -0.04 2.15 2.27 3kcvA1 MET 66 HB3 -0.03 0.00 0.04 -0.04 2.03 2.00 3kcvA1 MET 66 HG2 -0.00 0.01 0.08 -0.04 2.63 2.67 3kcvA1 MET 66 HG3 -0.01 0.02 0.04 -0.04 2.56 2.57 3kcvA1 MET 66 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 3kcvA1 ALA 67 H -0.10 0.48 -0.43 -0.55 8.40 7.80 3kcvA1 ALA 67 HA -0.10 0.00 0.31 -0.75 4.34 3.80 3kcvA1 ALA 67 HB3 -0.14 0.03 0.01 -0.04 1.41 1.27 3kcvA1 LYS 68 H -0.28 0.66 0.12 -0.55 8.42 8.36 3kcvA1 LYS 68 HA -0.13 0.00 0.47 -0.75 4.32 3.91 3kcvA1 LYS 68 HB2 -0.48 0.17 0.27 -0.04 1.87 1.79 3kcvA1 LYS 68 HB3 -0.27 -0.06 0.15 -0.04 1.79 1.57 3kcvA1 LYS 68 HG2 -1.00 -0.01 0.06 -0.04 1.46 0.47 3kcvA1 LYS 68 HG3 -0.26 0.03 0.09 -0.04 1.46 1.27 3kcvA1 LYS 68 HD2 -0.20 -0.05 -0.08 -0.04 1.69 1.33 3kcvA1 LYS 68 HD3 -0.44 0.02 0.01 -0.04 1.68 1.23 3kcvA1 LYS 68 HE2 -0.49 -0.01 0.00 -0.04 2.99 2.44 3kcvA1 LYS 68 HE3 -0.12 -0.00 -0.02 -0.04 2.99 2.80 3kcvA1 LEU 69 H -0.12 0.64 -0.10 -0.55 8.37 8.24 3kcvA1 LEU 69 HA -0.07 0.01 0.45 -0.75 4.35 3.98 3kcvA1 LEU 69 HB2 -0.06 -0.01 -0.06 -0.04 1.64 1.47 3kcvA1 LEU 69 HB3 -0.05 0.07 0.05 -0.04 1.64 1.67 3kcvA1 LEU 69 HG -0.03 -0.01 -0.15 -0.04 1.64 1.41 3kcvA1 LEU 69 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 3kcvA1 LEU 69 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 3kcvA1 VAL 70 H -0.07 0.64 -0.07 -0.55 8.24 8.19 3kcvA1 VAL 70 HA -0.06 -0.06 0.38 -0.75 4.13 3.64 3kcvA1 VAL 70 HB -0.09 0.20 0.08 -0.04 2.12 2.27 3kcvA1 VAL 70 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.75 3kcvA1 VAL 70 HG23 -0.05 0.03 0.06 -0.04 0.95 0.95 3kcvA1 GLY 71 H -0.09 0.49 -0.27 -0.55 8.43 8.01 3kcvA1 GLY 71 HA2 -0.10 0.01 0.45 -0.51 4.01 3.85 3kcvA1 GLY 71 HA3 0.04 0.09 0.33 -0.51 4.01 3.97 3kcvA1 GLY 72 H -0.00 0.78 -0.01 -0.55 8.43 8.64 3kcvA1 GLY 72 HA2 -0.15 -0.05 0.28 -0.51 4.01 3.58 3kcvA1 GLY 72 HA3 -0.12 0.13 0.35 -0.51 4.01 3.86 3kcvA1 ILE 73 H -0.02 0.70 -0.08 -0.55 8.25 8.30 3kcvA1 ILE 73 HA 0.03 -0.03 0.51 -0.75 4.18 3.94 3kcvA1 ILE 73 HB -0.04 0.16 0.15 -0.04 1.89 2.12 3kcvA1 ILE 73 HG12 0.02 -0.09 -0.00 -0.04 1.49 1.38 3kcvA1 ILE 73 HG13 -0.01 0.25 0.03 -0.04 1.21 1.43 3kcvA1 ILE 73 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 3kcvA1 ILE 73 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 3kcvA1 CYS 74 H -0.13 0.68 -0.06 -0.55 8.50 8.45 3kcvA1 CYS 74 HA -0.20 -0.06 0.44 -0.75 4.58 4.01 3kcvA1 CYS 74 HB2 -0.44 0.25 0.12 -0.04 2.97 2.87 3kcvA1 CYS 74 HB3 -2.06 -0.12 -0.06 -0.04 2.97 0.69 3kcvA1 PHE 75 H 0.11 0.45 -0.36 -0.55 8.34 7.99 3kcvA1 PHE 75 HA 0.03 0.13 0.43 -0.75 4.62 4.45 3kcvA1 PHE 75 HB2 -0.12 0.04 -0.01 -0.04 3.15 3.03 3kcvA1 PHE 75 HB3 -0.16 0.20 0.09 -0.04 3.06 3.14 3kcvA1 PHE 75 HD2 -0.15 0.08 -0.27 -0.04 7.28 6.90 3kcvA1 PHE 75 HE2 -0.54 -0.04 -0.08 -0.04 7.38 6.67 3kcvA1 PHE 75 HZ -0.31 -0.09 -0.01 -0.04 7.32 6.87 3kcvA1 SER 76 H 0.10 0.53 -0.30 -0.55 8.46 8.24 3kcvA1 SER 76 HA 0.07 -0.06 0.35 -0.75 4.49 4.09 3kcvA1 SER 76 HB2 0.06 -0.09 0.03 -0.04 3.95 3.91 3kcvA1 SER 76 HB3 0.10 0.07 0.20 -0.04 3.93 4.26 3kcvA1 LEU 77 H 0.05 0.45 -0.32 -0.55 8.37 8.01 3kcvA1 LEU 77 HA -0.05 -0.03 0.42 -0.75 4.35 3.93 3kcvA1 LEU 77 HB2 0.15 0.04 0.13 -0.04 1.64 1.91 3kcvA1 LEU 77 HB3 0.11 0.15 0.07 -0.04 1.64 1.93 3kcvA1 LEU 77 HG -0.04 0.02 0.00 -0.04 1.64 1.58 3kcvA1 LEU 77 HD13 -0.12 0.01 -0.19 -0.04 0.93 0.59 3kcvA1 LEU 77 HD23 -0.12 -0.04 0.03 -0.04 0.89 0.72 3kcvA1 GLY 78 H -0.23 0.52 -0.32 -0.55 8.43 7.85 3kcvA1 GLY 78 HA2 -0.20 0.09 0.38 -0.51 4.01 3.77 3kcvA1 GLY 78 HA3 -0.34 0.07 0.29 -0.51 4.01 3.52 3kcvA1 LEU 79 H -0.13 0.25 -0.03 -0.55 8.37 7.91 3kcvA1 LEU 79 HA -0.03 -0.00 0.52 -0.75 4.35 4.08 3kcvA1 LEU 79 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 3kcvA1 LEU 79 HB3 0.01 0.11 0.05 -0.04 1.64 1.76 3kcvA1 LEU 79 HG 0.00 0.02 -0.03 -0.04 1.64 1.59 3kcvA1 LEU 79 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 3kcvA1 LEU 79 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 3kcvA1 ILE 80 H -0.09 0.60 -0.20 -0.55 8.25 8.02 3kcvA1 ILE 80 HA -0.09 0.04 0.55 -0.75 4.18 3.92 3kcvA1 ILE 80 HB -0.12 0.08 0.13 -0.04 1.89 1.93 3kcvA1 ILE 80 HG12 -0.16 -0.06 -0.01 -0.04 1.49 1.22 3kcvA1 ILE 80 HG13 -0.07 0.02 -0.07 -0.04 1.21 1.04 3kcvA1 ILE 80 HG23 -0.18 -0.01 -0.18 -0.04 0.93 0.51 3kcvA1 ILE 80 HD13 -0.14 -0.02 -0.22 -0.04 0.88 0.46 3kcvA1 LEU 81 H -0.22 0.79 0.02 -0.55 8.37 8.42 3kcvA1 LEU 81 HA -0.36 -0.00 0.31 -0.75 4.35 3.54 3kcvA1 LEU 81 HB2 -0.43 0.18 0.22 -0.04 1.64 1.57 3kcvA1 LEU 81 HB3 -1.37 -0.05 -0.07 -0.04 1.64 0.11 3kcvA1 LEU 81 HG -1.30 -0.04 -0.02 -0.04 1.64 0.24 3kcvA1 LEU 81 HD13 -0.33 -0.00 -0.01 -0.04 0.93 0.55 3kcvA1 LEU 81 HD23 -0.37 -0.00 -0.03 -0.04 0.89 0.44 3kcvA1 CYS 82 H -0.06 0.48 -0.38 -0.55 8.50 7.99 3kcvA1 CYS 82 HA 0.37 -0.08 0.21 -0.75 4.58 4.32 3kcvA1 CYS 82 HB2 0.04 0.10 0.15 -0.04 2.97 3.21 3kcvA1 CYS 82 HB3 0.07 -0.00 -0.10 -0.04 2.97 2.89 3kcvA1 VAL 83 H -0.00 0.57 -0.09 -0.55 8.24 8.17 3kcvA1 VAL 83 HA 0.05 0.03 0.54 -0.75 4.13 4.00 3kcvA1 VAL 83 HB -0.01 0.13 0.24 -0.04 2.12 2.44 3kcvA1 VAL 83 HG13 0.01 0.01 -0.17 -0.04 0.97 0.79 3kcvA1 VAL 83 HG23 0.04 -0.02 0.05 -0.04 0.95 0.99 3kcvA1 VAL 84 H -0.05 0.39 0.06 -0.55 8.24 8.09 3kcvA1 VAL 84 HA -0.02 0.02 0.35 -0.75 4.13 3.73 3kcvA1 VAL 84 HB -0.10 0.13 -0.02 -0.04 2.12 2.09 3kcvA1 VAL 84 HG13 -0.07 -0.03 0.08 -0.04 0.97 0.91 3kcvA1 VAL 84 HG23 -0.09 -0.02 0.00 -0.04 0.95 0.81 3kcvA1 CYS 85 H 0.03 0.08 -1.09 -0.55 8.50 6.98 3kcvA1 CYS 85 HA 0.03 0.12 0.87 -0.75 4.58 4.84 3kcvA1 CYS 85 HB2 0.14 0.39 0.00 -0.04 2.97 3.46 3kcvA1 CYS 85 HB3 0.22 -0.14 0.03 -0.04 2.97 3.04 3kcvA1 GLY 86 H 0.07 0.40 0.17 -0.55 8.43 8.52 3kcvA1 GLY 86 HA2 0.06 0.02 0.39 -0.51 4.01 3.97 3kcvA1 GLY 86 HA3 0.06 0.01 0.46 -0.51 4.01 4.03 3kcvA1 ALA 87 H 0.15 0.33 0.02 -0.55 8.40 8.35 3kcvA1 ALA 87 HA 0.00 0.06 0.61 -0.75 4.34 4.26 3kcvA1 ALA 87 HB3 -0.02 -0.02 -0.05 -0.04 1.41 1.28 3kcvA1 ASP 88 H -0.02 0.46 -0.10 -0.55 8.40 8.19 3kcvA1 ASP 88 HA 0.05 0.14 0.73 -0.75 4.63 4.80 3kcvA1 ASP 88 HB2 0.04 0.10 -0.07 -0.04 2.71 2.75 3kcvA1 ASP 88 HB3 0.02 -0.04 -0.06 -0.04 2.70 2.58 3kcvA1 LEU 89 H 0.06 0.27 0.00 -0.55 8.37 8.16 3kcvA1 LEU 89 HA 0.08 0.16 0.85 -0.75 4.35 4.68 3kcvA1 LEU 89 HB2 0.06 0.06 -0.09 -0.04 1.64 1.63 3kcvA1 LEU 89 HB3 0.06 -0.01 0.07 -0.04 1.64 1.73 3kcvA1 LEU 89 HG 0.19 0.04 -0.30 -0.04 1.64 1.53 3kcvA1 LEU 89 HD13 0.16 -0.00 -0.12 -0.04 0.93 0.93 3kcvA1 LEU 89 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 3kcvA1 PHE 90 H 0.21 0.23 0.02 -0.55 8.34 8.24 3kcvA1 PHE 90 HA -0.02 -0.05 0.25 -0.75 4.62 4.05 3kcvA1 PHE 90 HB2 0.07 0.05 0.03 -0.04 3.15 3.26 3kcvA1 PHE 90 HB3 0.01 -0.03 0.10 -0.04 3.06 3.10 3kcvA1 PHE 90 HD2 -0.05 0.00 0.01 -0.04 7.28 7.20 3kcvA1 PHE 90 HE2 -0.29 -0.01 -0.05 -0.04 7.38 6.98 3kcvA1 PHE 90 HZ -0.55 0.03 -0.04 -0.04 7.32 6.72 3kcvA1 THR 91 H -0.40 0.09 0.08 -0.55 8.28 7.51 3kcvA1 THR 91 HA -0.28 -0.01 0.34 -0.75 4.39 3.69 3kcvA1 THR 91 HB -0.45 -0.01 0.13 -0.04 4.32 3.96 3kcvA1 THR 91 HG23 -2.18 -0.01 -0.04 -0.04 1.22 -1.05 3kcvA1 SER 92 H -0.03 0.76 -0.27 -0.55 8.46 8.38 3kcvA1 SER 92 HA -0.00 0.03 0.16 -0.75 4.49 3.92 3kcvA1 SER 92 HB2 0.03 0.03 0.00 -0.04 3.95 3.97 3kcvA1 SER 92 HB3 0.04 -0.00 0.03 -0.04 3.93 3.95 3kcvA1 THR 93 H 0.04 0.04 -0.42 -0.55 8.28 7.38 3kcvA1 THR 93 HA 0.06 0.21 0.51 -0.75 4.39 4.42 3kcvA1 THR 93 HB 0.05 -0.04 0.09 -0.04 4.32 4.37 3kcvA1 THR 93 HG23 0.07 0.04 -0.05 -0.04 1.22 1.24 3kcvA1 VAL 94 H 0.04 0.59 -0.26 -0.55 8.24 8.06 3kcvA1 VAL 94 HA 0.10 -0.00 0.24 -0.75 4.13 3.71 3kcvA1 VAL 94 HB 0.11 0.16 0.18 -0.04 2.12 2.53 3kcvA1 VAL 94 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 3kcvA1 VAL 94 HG23 0.23 -0.01 -0.03 -0.04 0.95 1.10 3kcvA1 LEU 95 H -0.05 0.17 -0.21 -0.55 8.37 7.74 3kcvA1 LEU 95 HA -0.23 0.08 0.40 -0.75 4.35 3.84 3kcvA1 LEU 95 HB2 -0.18 0.04 0.05 -0.04 1.64 1.51 3kcvA1 LEU 95 HB3 -0.90 0.06 -0.07 -0.04 1.64 0.69 3kcvA1 LEU 95 HG -0.14 -0.04 -0.02 -0.04 1.64 1.40 3kcvA1 LEU 95 HD13 -0.42 0.03 -0.09 -0.04 0.93 0.42 3kcvA1 LEU 95 HD23 -0.24 -0.02 -0.20 -0.04 0.89 0.39 3kcvA1 ILE 96 H -0.03 0.22 -0.13 -0.55 8.25 7.76 3kcvA1 ILE 96 HA -0.09 0.09 0.44 -0.75 4.18 3.88 3kcvA1 ILE 96 HB -0.02 0.06 0.17 -0.04 1.89 2.06 3kcvA1 ILE 96 HG12 -0.18 0.06 0.02 -0.04 1.49 1.35 3kcvA1 ILE 96 HG13 -0.25 0.03 0.03 -0.04 1.21 0.98 3kcvA1 ILE 96 HG23 -0.19 0.01 -0.19 -0.04 0.93 0.52 3kcvA1 ILE 96 HD13 0.22 -0.02 -0.08 -0.04 0.88 0.97 3kcvA1 VAL 97 H -0.03 0.44 -0.08 -0.55 8.24 8.03 3kcvA1 VAL 97 HA -0.02 0.03 0.37 -0.75 4.13 3.75 3kcvA1 VAL 97 HB 0.00 0.08 0.01 -0.04 2.12 2.18 3kcvA1 VAL 97 HG13 -0.02 0.00 -0.21 -0.04 0.97 0.70 3kcvA1 VAL 97 HG23 0.03 0.00 -0.04 -0.04 0.95 0.90 3kcvA1 VAL 98 H -0.08 0.44 -0.30 -0.55 8.24 7.75 3kcvA1 VAL 98 HA -0.07 0.02 0.45 -0.75 4.13 3.78 3kcvA1 VAL 98 HB -0.11 0.10 0.13 -0.04 2.12 2.20 3kcvA1 VAL 98 HG13 -0.11 0.00 -0.21 -0.04 0.97 0.61 3kcvA1 VAL 98 HG23 -0.03 -0.02 -0.04 -0.04 0.95 0.81 3kcvA1 ALA 99 H -0.16 0.53 -0.11 -0.55 8.40 8.12 3kcvA1 ALA 99 HA -0.05 0.03 0.28 -0.75 4.34 3.84 3kcvA1 ALA 99 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3kcvA1 LYS 100 H -0.01 0.68 -0.03 -0.55 8.42 8.50 3kcvA1 LYS 100 HA 0.07 0.05 0.45 -0.75 4.32 4.14 3kcvA1 LYS 100 HB2 0.01 0.04 0.14 -0.04 1.87 2.01 3kcvA1 LYS 100 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.73 3kcvA1 LYS 100 HG2 0.13 -0.01 0.04 -0.04 1.46 1.57 3kcvA1 LYS 100 HG3 0.06 0.04 0.03 -0.04 1.46 1.55 3kcvA1 LYS 100 HD2 0.04 -0.04 -0.07 -0.04 1.69 1.58 3kcvA1 LYS 100 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 3kcvA1 LYS 100 HE2 0.16 0.00 -0.03 -0.04 2.99 3.08 3kcvA1 LYS 100 HE3 0.11 -0.03 -0.03 -0.04 2.99 3.00 3kcvA1 ALA 101 H -0.02 0.49 -0.13 -0.55 8.40 8.19 3kcvA1 ALA 101 HA -0.02 0.01 0.41 -0.75 4.34 3.98 3kcvA1 ALA 101 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 3kcvA1 SER 102 H -0.02 0.26 -1.54 -0.55 8.46 6.62 3kcvA1 SER 102 HA -0.03 0.17 0.32 -0.75 4.49 4.19 3kcvA1 SER 102 HB2 -0.04 0.01 -0.11 -0.04 3.95 3.77 3kcvA1 SER 102 HB3 -0.04 -0.06 0.19 -0.04 3.93 3.98 3kcvA1 GLY 103 H -0.10 0.26 -0.84 -0.55 8.43 7.20 3kcvA1 GLY 103 HA2 -0.26 -0.08 0.20 -0.51 4.01 3.36 3kcvA1 GLY 103 HA3 -0.27 0.20 0.77 -0.51 4.01 4.20 3kcvA1 ARG 104 H -0.12 0.48 -0.17 -0.55 8.46 8.10 3kcvA1 ARG 104 HA -0.13 0.07 0.77 -0.75 4.34 4.29 3kcvA1 ARG 104 HB2 -0.09 0.02 0.03 -0.04 1.90 1.82 3kcvA1 ARG 104 HB3 -0.07 0.09 0.20 -0.04 1.80 1.98 3kcvA1 ARG 104 HG2 -0.06 -0.07 -0.15 -0.04 1.67 1.35 3kcvA1 ARG 104 HG3 -0.08 -0.04 -0.05 -0.04 1.67 1.46 3kcvA1 ARG 104 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.05 3kcvA1 ARG 104 HD3 -0.06 0.04 0.00 -0.04 3.22 3.17 3kcvA1 ILE 105 H -0.09 0.39 0.10 -0.55 8.25 8.10 3kcvA1 ILE 105 HA -0.08 0.04 0.63 -0.75 4.18 4.00 3kcvA1 ILE 105 HB -0.08 0.17 -0.33 -0.04 1.89 1.60 3kcvA1 ILE 105 HG12 -0.11 -0.06 -0.23 -0.04 1.49 1.05 3kcvA1 ILE 105 HG13 -0.08 -0.07 0.04 -0.04 1.21 1.06 3kcvA1 ILE 105 HG23 -0.10 0.00 -0.20 -0.04 0.93 0.58 3kcvA1 ILE 105 HD13 -0.07 0.02 -0.16 -0.04 0.88 0.63 3kcvA1 THR 106 H -0.10 0.13 0.13 -0.55 8.28 7.90 3kcvA1 THR 106 HA -0.23 0.26 0.83 -0.75 4.39 4.50 3kcvA1 THR 106 HB -0.08 0.13 0.09 -0.04 4.32 4.41 3kcvA1 THR 106 HG23 -0.06 -0.05 0.06 -0.04 1.22 1.13 3kcvA1 TRP 107 H -0.02 0.23 0.18 -0.55 7.97 7.80 3kcvA1 TRP 107 HA -0.20 0.11 0.22 -0.75 4.62 4.00 3kcvA1 TRP 107 HB2 -0.13 0.00 0.16 -0.04 3.23 3.23 3kcvA1 TRP 107 HB3 -0.16 0.03 -0.03 -0.04 3.23 3.03 3kcvA1 TRP 107 HD1 -0.19 -0.05 -0.01 -0.04 7.22 6.93 3kcvA1 TRP 107 HE1 -0.10 0.02 -0.02 -0.04 10.20 10.06 3kcvA1 TRP 107 HE3 -0.12 -0.05 0.05 -0.04 7.59 7.44 3kcvA1 TRP 107 HZ2 -0.19 0.04 -0.00 -0.04 7.44 7.25 3kcvA1 TRP 107 HZ3 -0.14 0.01 0.02 -0.04 7.13 6.98 3kcvA1 TRP 107 HH2 -0.19 0.03 0.00 -0.04 7.19 6.99 3kcvA1 GLY 108 H 0.06 0.12 -0.09 -0.55 8.43 7.97 3kcvA1 GLY 108 HA2 -0.06 0.09 0.45 -0.51 4.01 3.98 3kcvA1 GLY 108 HA3 -0.02 0.08 0.26 -0.51 4.01 3.82 3kcvA1 GLN 109 H -0.06 0.17 -0.40 -0.55 8.47 7.63 3kcvA1 GLN 109 HA -0.08 0.06 0.52 -0.75 4.36 4.11 3kcvA1 GLN 109 HB2 -0.08 0.09 0.19 -0.04 2.15 2.31 3kcvA1 GLN 109 HB3 -0.07 0.06 -0.01 -0.04 2.02 1.95 3kcvA1 GLN 109 HG2 -0.05 0.02 0.04 -0.04 2.40 2.37 3kcvA1 GLN 109 HG3 -0.05 -0.08 0.01 -0.04 2.39 2.24 3kcvA1 GLN 109 HE21 -0.04 0.06 0.02 -0.04 6.97 6.98 3kcvA1 GLN 109 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.61 3kcvA1 LEU 110 H -0.14 0.42 -0.06 -0.55 8.37 8.04 3kcvA1 LEU 110 HA -0.19 0.08 0.53 -0.75 4.35 4.02 3kcvA1 LEU 110 HB2 -0.14 0.01 0.05 -0.04 1.64 1.52 3kcvA1 LEU 110 HB3 -0.33 -0.05 -0.06 -0.04 1.64 1.16 3kcvA1 LEU 110 HG -0.11 0.02 -0.14 -0.04 1.64 1.37 3kcvA1 LEU 110 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.71 3kcvA1 LEU 110 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3kcvA1 ALA 111 H -0.36 0.32 -0.46 -0.55 8.40 7.35 3kcvA1 ALA 111 HA -1.62 0.06 0.60 -0.75 4.34 2.62 3kcvA1 ALA 111 HB3 -0.47 -0.01 0.05 -0.04 1.41 0.94 3kcvA1 LYS 112 H -0.18 0.34 -0.14 -0.55 8.42 7.89 3kcvA1 LYS 112 HA -0.02 0.04 0.34 -0.75 4.32 3.93 3kcvA1 LYS 112 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.82 3kcvA1 LYS 112 HB3 -0.04 0.07 0.14 -0.04 1.79 1.92 3kcvA1 LYS 112 HG2 -0.09 0.27 0.12 -0.04 1.46 1.72 3kcvA1 LYS 112 HG3 -0.03 -0.21 0.08 -0.04 1.46 1.27 3kcvA1 LYS 112 HD2 -0.03 0.02 0.05 -0.04 1.69 1.69 3kcvA1 LYS 112 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 3kcvA1 LYS 112 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 3kcvA1 LYS 112 HE3 -0.05 0.04 0.15 -0.04 2.99 3.08 3kcvA1 ASN 113 H 0.00 0.21 -0.12 -0.55 8.53 8.08 3kcvA1 ASN 113 HA 0.13 0.07 0.44 -0.75 4.76 4.66 3kcvA1 ASN 113 HB2 0.10 0.09 0.04 -0.04 2.88 3.07 3kcvA1 ASN 113 HB3 0.18 -0.05 -0.07 -0.04 2.79 2.82 3kcvA1 ASN 113 HD21 0.07 0.05 -0.02 -0.04 7.03 7.08 3kcvA1 ASN 113 HD22 0.10 0.00 -0.03 -0.04 7.74 7.77 3kcvA1 TRP 114 H 0.25 0.26 -0.48 -0.55 7.97 7.46 3kcvA1 TRP 114 HA 0.21 -0.08 0.30 -0.75 4.62 4.31 3kcvA1 TRP 114 HB2 0.10 0.40 0.18 -0.04 3.23 3.87 3kcvA1 TRP 114 HB3 0.29 -0.02 -0.00 -0.04 3.23 3.45 3kcvA1 TRP 114 HD1 0.01 -0.12 -0.02 -0.04 7.22 7.05 3kcvA1 TRP 114 HE1 -0.11 -0.04 0.03 -0.04 10.20 10.03 3kcvA1 TRP 114 HE3 0.04 0.02 0.00 -0.04 7.59 7.60 3kcvA1 TRP 114 HZ2 -0.09 -0.00 -0.01 -0.04 7.44 7.30 3kcvA1 TRP 114 HZ3 -0.07 0.01 -0.02 -0.04 7.13 7.01 3kcvA1 TRP 114 HH2 -0.06 0.02 -0.02 -0.04 7.19 7.10 3kcvA1 LEU 115 H 0.32 0.33 -0.12 -0.55 8.37 8.35 3kcvA1 LEU 115 HA 0.20 0.03 0.43 -0.75 4.35 4.25 3kcvA1 LEU 115 HB2 0.15 0.04 0.12 -0.04 1.64 1.91 3kcvA1 LEU 115 HB3 0.16 0.05 0.06 -0.04 1.64 1.88 3kcvA1 LEU 115 HG 0.07 -0.04 0.08 -0.04 1.64 1.72 3kcvA1 LEU 115 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 3kcvA1 LEU 115 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.90 3kcvA1 ASN 116 H 0.24 0.23 -0.15 -0.55 8.53 8.30 3kcvA1 ASN 116 HA 0.33 0.04 0.53 -0.75 4.76 4.91 3kcvA1 ASN 116 HB2 0.18 0.00 0.12 -0.04 2.88 3.14 3kcvA1 ASN 116 HB3 0.19 0.09 0.18 -0.04 2.79 3.21 3kcvA1 ASN 116 HD21 0.16 0.09 -0.01 -0.04 7.03 7.23 3kcvA1 ASN 116 HD22 0.14 -0.01 -0.03 -0.04 7.74 7.79 3kcvA1 VAL 117 H 0.27 0.68 -0.04 -0.55 8.24 8.59 3kcvA1 VAL 117 HA 0.07 0.06 0.41 -0.75 4.13 3.91 3kcvA1 VAL 117 HB 0.37 0.05 0.06 -0.04 2.12 2.56 3kcvA1 VAL 117 HG13 0.14 -0.04 -0.20 -0.04 0.97 0.83 3kcvA1 VAL 117 HG23 0.23 0.09 -0.15 -0.04 0.95 1.08 3kcvA1 TYR 118 H 0.39 0.74 -0.04 -0.55 8.29 8.82 3kcvA1 TYR 118 HA -0.08 -0.06 0.40 -0.75 4.56 4.07 3kcvA1 TYR 118 HB2 -0.12 0.17 0.17 -0.04 3.06 3.23 3kcvA1 TYR 118 HB3 -0.00 0.12 0.20 -0.04 2.98 3.25 3kcvA1 TYR 118 HD2 -1.24 -0.01 -0.03 -0.04 7.15 5.83 3kcvA1 TYR 118 HE2 -0.49 -0.01 -0.03 -0.04 6.85 6.28 3kcvA1 PHE 119 H 0.37 0.57 -0.12 -0.55 8.34 8.60 3kcvA1 PHE 119 HA 0.00 0.01 0.46 -0.75 4.62 4.33 3kcvA1 PHE 119 HB2 0.17 -0.00 0.12 -0.04 3.15 3.40 3kcvA1 PHE 119 HB3 0.23 0.12 0.18 -0.04 3.06 3.56 3kcvA1 PHE 119 HD2 0.14 -0.03 0.09 -0.04 7.28 7.44 3kcvA1 PHE 119 HE2 0.09 -0.00 0.00 -0.04 7.38 7.43 3kcvA1 PHE 119 HZ 0.10 0.01 -0.00 -0.04 7.32 7.39 3kcvA1 GLY 120 H -0.14 0.54 -0.12 -0.55 8.43 8.17 3kcvA1 GLY 120 HA2 -1.32 0.01 0.54 -0.51 4.01 2.73 3kcvA1 GLY 120 HA3 -0.99 0.10 0.38 -0.51 4.01 3.00 3kcvA1 ASN 121 H -0.15 0.78 -0.10 -0.55 8.53 8.51 3kcvA1 ASN 121 HA -0.12 0.12 0.49 -0.75 4.76 4.50 3kcvA1 ASN 121 HB2 -0.14 0.31 0.28 -0.04 2.88 3.28 3kcvA1 ASN 121 HB3 -0.07 -0.09 0.03 -0.04 2.79 2.62 3kcvA1 ASN 121 HD21 -0.01 0.29 0.36 -0.04 7.03 7.64 3kcvA1 ASN 121 HD22 -0.08 0.14 0.26 -0.04 7.74 8.03 3kcvA1 LEU 122 H -0.08 0.42 -0.17 -0.55 8.37 7.99 3kcvA1 LEU 122 HA -0.00 0.01 0.38 -0.75 4.35 3.99 3kcvA1 LEU 122 HB2 -0.03 0.03 0.16 -0.04 1.64 1.76 3kcvA1 LEU 122 HB3 0.27 0.19 0.24 -0.04 1.64 2.30 3kcvA1 LEU 122 HG 0.18 -0.01 -0.15 -0.04 1.64 1.62 3kcvA1 LEU 122 HD13 0.08 -0.02 0.08 -0.04 0.93 1.02 3kcvA1 LEU 122 HD23 0.10 -0.01 0.01 -0.04 0.89 0.95 3kcvA1 VAL 123 H -0.05 0.63 0.00 -0.55 8.24 8.27 3kcvA1 VAL 123 HA 0.07 -0.02 0.48 -0.75 4.13 3.91 3kcvA1 VAL 123 HB -0.18 0.12 0.21 -0.04 2.12 2.22 3kcvA1 VAL 123 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.84 3kcvA1 VAL 123 HG23 -0.03 0.01 0.08 -0.04 0.95 0.97 3kcvA1 GLY 124 H -0.11 0.54 -0.20 -0.55 8.43 8.11 3kcvA1 GLY 124 HA2 -0.03 -0.03 0.44 -0.51 4.01 3.88 3kcvA1 GLY 124 HA3 -0.08 0.20 0.45 -0.51 4.01 4.07 3kcvA1 ALA 125 H 0.03 0.55 -0.08 -0.55 8.40 8.35 3kcvA1 ALA 125 HA 0.15 0.03 0.32 -0.75 4.34 4.09 3kcvA1 ALA 125 HB3 0.16 0.01 -0.04 -0.04 1.41 1.50 3kcvA1 LEU 126 H 0.10 0.73 0.03 -0.55 8.37 8.68 3kcvA1 LEU 126 HA 0.09 0.04 0.55 -0.75 4.35 4.27 3kcvA1 LEU 126 HB2 0.08 0.07 0.17 -0.04 1.64 1.92 3kcvA1 LEU 126 HB3 0.05 -0.06 0.01 -0.04 1.64 1.60 3kcvA1 LEU 126 HG 0.09 0.11 0.05 -0.04 1.64 1.85 3kcvA1 LEU 126 HD13 0.07 -0.03 -0.00 -0.04 0.93 0.93 3kcvA1 LEU 126 HD23 0.04 -0.01 0.03 -0.04 0.89 0.90 3kcvA1 LEU 127 H 0.09 0.68 -0.06 -0.55 8.37 8.53 3kcvA1 LEU 127 HA 0.07 -0.02 0.53 -0.75 4.35 4.16 3kcvA1 LEU 127 HB2 0.09 0.22 0.17 -0.04 1.64 2.08 3kcvA1 LEU 127 HB3 0.08 -0.09 0.01 -0.04 1.64 1.61 3kcvA1 LEU 127 HG 0.05 0.21 0.14 -0.04 1.64 2.00 3kcvA1 LEU 127 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 3kcvA1 LEU 127 HD23 0.04 -0.03 0.03 -0.04 0.89 0.89 3kcvA1 PHE 128 H 0.27 0.43 -0.32 -0.55 8.34 8.18 3kcvA1 PHE 128 HA 0.06 -0.01 0.46 -0.75 4.62 4.38 3kcvA1 PHE 128 HB2 0.02 0.16 0.15 -0.04 3.15 3.44 3kcvA1 PHE 128 HB3 0.08 0.07 0.07 -0.04 3.06 3.24 3kcvA1 PHE 128 HD2 -0.26 0.01 -0.09 -0.04 7.28 6.90 3kcvA1 PHE 128 HE2 -0.06 0.02 -0.15 -0.04 7.38 7.14 3kcvA1 PHE 128 HZ -0.02 0.01 -0.04 -0.04 7.32 7.22 3kcvA1 VAL 129 H 0.37 0.67 -0.01 -0.55 8.24 8.71 3kcvA1 VAL 129 HA 0.33 -0.02 0.45 -0.75 4.13 4.13 3kcvA1 VAL 129 HB 0.07 0.19 0.25 -0.04 2.12 2.58 3kcvA1 VAL 129 HG13 -0.11 -0.02 -0.22 -0.04 0.97 0.58 3kcvA1 VAL 129 HG23 -0.05 0.02 0.05 -0.04 0.95 0.93 3kcvA1 LEU 130 H 0.05 0.56 -0.21 -0.55 8.37 8.22 3kcvA1 LEU 130 HA 0.01 -0.02 0.37 -0.75 4.35 3.96 3kcvA1 LEU 130 HB2 -0.01 0.05 0.14 -0.04 1.64 1.78 3kcvA1 LEU 130 HB3 0.03 0.21 0.22 -0.04 1.64 2.06 3kcvA1 LEU 130 HG 0.02 -0.01 -0.09 -0.04 1.64 1.52 3kcvA1 LEU 130 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 3kcvA1 LEU 130 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.83 3kcvA1 LEU 131 H -0.01 0.58 0.05 -0.55 8.37 8.45 3kcvA1 LEU 131 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 3kcvA1 LEU 131 HB2 -0.03 0.01 0.12 -0.04 1.64 1.70 3kcvA1 LEU 131 HB3 -0.21 0.07 0.12 -0.04 1.64 1.58 3kcvA1 LEU 131 HG -0.14 -0.01 -0.22 -0.04 1.64 1.23 3kcvA1 LEU 131 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3kcvA1 LEU 131 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 3kcvA1 MET 132 H -0.16 0.68 -0.26 -0.55 8.47 8.18 3kcvA1 MET 132 HA -0.21 -0.03 0.34 -0.75 4.52 3.86 3kcvA1 MET 132 HB2 -0.13 0.44 0.17 -0.04 2.15 2.58 3kcvA1 MET 132 HB3 0.14 0.02 0.07 -0.04 2.03 2.21 3kcvA1 MET 132 HG2 0.13 -0.01 -0.05 -0.04 2.63 2.66 3kcvA1 MET 132 HG3 0.19 -0.07 -0.03 -0.04 2.56 2.61 3kcvA1 MET 132 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.02 3kcvA1 TRP 133 H 0.15 0.60 -0.15 -0.55 7.97 8.03 3kcvA1 TRP 133 HA -0.17 -0.11 0.48 -0.75 4.62 4.06 3kcvA1 TRP 133 HB2 -0.17 -0.02 0.07 -0.04 3.23 3.07 3kcvA1 TRP 133 HB3 -0.15 0.18 0.20 -0.04 3.23 3.42 3kcvA1 TRP 133 HD1 -0.14 0.02 -0.20 -0.04 7.22 6.87 3kcvA1 TRP 133 HE1 -0.11 -0.00 -0.06 -0.04 10.20 9.99 3kcvA1 TRP 133 HE3 -0.31 -0.01 -0.04 -0.04 7.59 7.18 3kcvA1 TRP 133 HZ2 -0.09 0.08 -0.02 -0.04 7.44 7.37 3kcvA1 TRP 133 HZ3 -0.63 -0.05 -0.09 -0.04 7.13 6.32 3kcvA1 TRP 133 HH2 -0.34 0.04 -0.37 -0.04 7.19 6.48 3kcvA1 LEU 134 H 0.09 0.64 0.06 -0.55 8.37 8.61 3kcvA1 LEU 134 HA -0.12 0.02 0.46 -0.75 4.35 3.95 3kcvA1 LEU 134 HB2 -0.03 0.07 0.10 -0.04 1.64 1.74 3kcvA1 LEU 134 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 3kcvA1 LEU 134 HG 0.15 0.25 0.07 -0.04 1.64 2.07 3kcvA1 LEU 134 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.83 3kcvA1 LEU 134 HD23 0.16 -0.02 0.01 -0.04 0.89 1.00 3kcvA1 SER 135 H -0.15 0.57 -0.31 -0.55 8.46 8.03 3kcvA1 SER 135 HA -0.14 0.03 0.46 -0.75 4.49 4.08 3kcvA1 SER 135 HB2 -0.15 -0.08 0.09 -0.04 3.95 3.77 3kcvA1 SER 135 HB3 -0.15 0.11 0.10 -0.04 3.93 3.95 3kcvA1 GLY 136 H -0.39 0.43 -0.67 -0.55 8.43 7.25 3kcvA1 GLY 136 HA2 -0.58 0.06 0.35 -0.51 4.01 3.33 3kcvA1 GLY 136 HA3 -0.28 0.04 0.34 -0.51 4.01 3.60 3kcvA1 GLU 137 H -0.33 0.38 0.01 -0.55 8.60 8.11 3kcvA1 GLU 137 HA -0.42 0.12 0.31 -0.75 4.29 3.54 3kcvA1 GLU 137 HB2 -0.48 0.09 0.02 -0.04 2.09 1.68 3kcvA1 GLU 137 HB3 -0.68 0.04 0.02 -0.04 1.99 1.33 3kcvA1 GLU 137 HG2 -1.77 0.02 -0.07 -0.04 2.34 0.49 3kcvA1 GLU 137 HG3 -2.08 -0.10 -0.04 -0.04 2.34 0.08 3kcvA1 TYR 138 H -0.03 0.15 -0.23 -0.55 8.29 7.63 3kcvA1 TYR 138 HA 0.25 0.04 0.25 -0.75 4.56 4.34 3kcvA1 TYR 138 HB2 -0.22 -0.02 0.11 -0.04 3.06 2.90 3kcvA1 TYR 138 HB3 -0.07 0.06 0.08 -0.04 2.98 3.01 3kcvA1 TYR 138 HD2 -0.73 -0.03 -0.08 -0.04 7.15 6.27 3kcvA1 TYR 138 HE2 -0.44 0.01 0.06 -0.04 6.85 6.44 3kcvA1 MET 139 H -0.23 0.30 -0.38 -0.55 8.47 7.61 3kcvA1 MET 139 HA -0.35 0.03 0.48 -0.75 4.52 3.93 3kcvA1 MET 139 HB2 -0.23 0.20 0.05 -0.04 2.15 2.13 3kcvA1 MET 139 HB3 -0.19 -0.05 0.09 -0.04 2.03 1.84 3kcvA1 MET 139 HG2 -0.85 -0.00 0.00 -0.04 2.63 1.74 3kcvA1 MET 139 HG3 -0.26 0.03 0.01 -0.04 2.56 2.30 3kcvA1 MET 139 HE3 -0.07 0.00 -0.08 -0.04 2.10 1.91 3kcvA1 THR 140 H -0.18 0.62 -0.36 -0.55 8.28 7.82 3kcvA1 THR 140 HA -0.09 0.01 0.44 -0.75 4.39 3.99 3kcvA1 THR 140 HB -0.34 0.21 0.15 -0.04 4.32 4.30 3kcvA1 THR 140 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.07 3kcvA1 ALA 141 H 0.00 0.16 0.20 -0.55 8.40 8.22 3kcvA1 ALA 141 HA 0.03 0.07 0.34 -0.75 4.34 4.03 3kcvA1 ALA 141 HB3 0.10 0.03 0.00 -0.04 1.41 1.50 3kcvA1 ASN 142 H -0.01 0.24 -0.05 -0.55 8.53 8.17 3kcvA1 ASN 142 HA -0.01 0.04 0.33 -0.75 4.76 4.36 3kcvA1 ASN 142 HB2 0.00 -0.07 -0.14 -0.04 2.88 2.63 3kcvA1 ASN 142 HB3 0.01 0.18 0.28 -0.04 2.79 3.23 3kcvA1 ASN 142 HD21 -0.00 0.00 0.06 -0.04 7.03 7.05 3kcvA1 ASN 142 HD22 0.00 0.00 0.05 -0.04 7.74 7.76 3kcvA1 GLY 143 H 0.02 0.33 -0.32 -0.55 8.43 7.92 3kcvA1 GLY 143 HA2 0.18 0.03 0.32 -0.51 4.01 4.03 3kcvA1 GLY 143 HA3 0.14 0.14 0.47 -0.51 4.01 4.25 3kcvA1 GLN 144 H 0.08 0.32 -0.77 -0.55 8.47 7.55 3kcvA1 GLN 144 HA 0.08 0.04 0.20 -0.75 4.36 3.92 3kcvA1 GLN 144 HB2 0.07 0.14 0.09 -0.04 2.15 2.41 3kcvA1 GLN 144 HB3 0.05 -0.10 -0.03 -0.04 2.02 1.90 3kcvA1 GLN 144 HG2 0.03 0.17 -0.01 -0.04 2.40 2.55 3kcvA1 GLN 144 HG3 0.03 -0.03 0.04 -0.04 2.39 2.38 3kcvA1 GLN 144 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 3kcvA1 GLN 144 HE22 0.02 -0.09 0.04 -0.04 7.69 7.62 3kcvA1 TRP 145 H 0.27 0.50 -0.27 -0.55 7.97 7.92 3kcvA1 TRP 145 HA 0.02 0.07 0.40 -0.75 4.62 4.36 3kcvA1 TRP 145 HB2 -0.00 -0.01 -0.08 -0.04 3.23 3.10 3kcvA1 TRP 145 HB3 -0.01 0.03 0.06 -0.04 3.23 3.27 3kcvA1 TRP 145 HD1 0.03 0.03 -0.09 -0.04 7.22 7.14 3kcvA1 TRP 145 HE1 0.09 0.03 -0.09 -0.04 10.20 10.19 3kcvA1 TRP 145 HE3 0.02 -0.01 -0.41 -0.04 7.59 7.15 3kcvA1 TRP 145 HZ2 0.17 0.01 -0.04 -0.04 7.44 7.54 3kcvA1 TRP 145 HZ3 0.05 -0.02 -0.17 -0.04 7.13 6.95 3kcvA1 TRP 145 HH2 0.19 0.00 -0.10 -0.04 7.19 7.24 3kcvA1 GLY 146 H 0.41 0.57 0.07 -0.55 8.43 8.93 3kcvA1 GLY 146 HA2 0.38 -0.03 0.35 -0.51 4.01 4.19 3kcvA1 GLY 146 HA3 0.15 0.05 0.35 -0.51 4.01 4.05 3kcvA1 LEU 147 H 0.21 0.60 -0.44 -0.55 8.37 8.19 3kcvA1 LEU 147 HA 0.14 -0.04 0.37 -0.75 4.35 4.06 3kcvA1 LEU 147 HB2 0.13 0.04 -0.02 -0.04 1.64 1.75 3kcvA1 LEU 147 HB3 0.08 0.10 0.04 -0.04 1.64 1.82 3kcvA1 LEU 147 HG 0.08 -0.04 -0.19 -0.04 1.64 1.45 3kcvA1 LEU 147 HD13 0.20 -0.02 -0.05 -0.04 0.93 1.02 3kcvA1 LEU 147 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 3kcvA1 ASN 148 H -0.05 0.65 -0.05 -0.55 8.53 8.54 3kcvA1 ASN 148 HA -0.10 -0.04 0.47 -0.75 4.76 4.34 3kcvA1 ASN 148 HB2 -0.20 0.13 0.26 -0.04 2.88 3.04 3kcvA1 ASN 148 HB3 -0.47 0.03 0.10 -0.04 2.79 2.42 3kcvA1 ASN 148 HD21 -0.24 -0.06 -0.24 -0.04 7.03 6.45 3kcvA1 ASN 148 HD22 -0.23 0.00 -0.00 -0.04 7.74 7.47 3kcvA1 VAL 149 H -0.26 0.43 -0.41 -0.55 8.24 7.46 3kcvA1 VAL 149 HA -0.27 0.00 0.31 -0.75 4.13 3.41 3kcvA1 VAL 149 HB -0.13 0.25 0.16 -0.04 2.12 2.37 3kcvA1 VAL 149 HG13 -0.18 -0.02 -0.24 -0.04 0.97 0.49 3kcvA1 VAL 149 HG23 -0.61 0.01 -0.08 -0.04 0.95 0.23 3kcvA1 LEU 150 H -0.12 0.55 0.04 -0.55 8.37 8.29 3kcvA1 LEU 150 HA -0.31 -0.06 0.38 -0.75 4.35 3.61 3kcvA1 LEU 150 HB2 -0.18 0.11 0.16 -0.04 1.64 1.70 3kcvA1 LEU 150 HB3 -1.20 -0.03 -0.06 -0.04 1.64 0.30 3kcvA1 LEU 150 HG -0.04 0.08 0.02 -0.04 1.64 1.65 3kcvA1 LEU 150 HD13 0.28 -0.01 -0.16 -0.04 0.93 1.00 3kcvA1 LEU 150 HD23 -0.23 -0.04 -0.04 -0.04 0.89 0.55 3kcvA1 GLN 151 H -0.10 0.71 -0.12 -0.55 8.47 8.42 3kcvA1 GLN 151 HA 0.04 0.00 0.45 -0.75 4.36 4.10 3kcvA1 GLN 151 HB2 -0.01 0.11 0.10 -0.04 2.15 2.31 3kcvA1 GLN 151 HB3 0.06 -0.04 -0.00 -0.04 2.02 1.99 3kcvA1 GLN 151 HG2 0.18 -0.04 0.00 -0.04 2.40 2.49 3kcvA1 GLN 151 HG3 0.10 0.06 0.02 -0.04 2.39 2.53 3kcvA1 GLN 151 HE21 0.01 -0.06 -0.11 -0.04 6.97 6.77 3kcvA1 GLN 151 HE22 -0.00 0.15 -0.26 -0.04 7.69 7.54 3kcvA1 THR 152 H -0.08 0.60 -0.13 -0.55 8.28 8.12 3kcvA1 THR 152 HA 0.01 0.02 0.37 -0.75 4.39 4.03 3kcvA1 THR 152 HB -0.12 0.12 0.19 -0.04 4.32 4.47 3kcvA1 THR 152 HG23 -0.04 -0.03 -0.20 -0.04 1.22 0.91 3kcvA1 ALA 153 H -0.13 0.68 -0.11 -0.55 8.40 8.30 3kcvA1 ALA 153 HA -0.07 0.01 0.40 -0.75 4.34 3.93 3kcvA1 ALA 153 HB3 -0.17 0.01 0.03 -0.04 1.41 1.24 3kcvA1 ASP 154 H -0.08 0.64 -0.11 -0.55 8.40 8.30 3kcvA1 ASP 154 HA -0.06 -0.05 0.34 -0.75 4.63 4.11 3kcvA1 ASP 154 HB2 0.00 0.10 0.15 -0.04 2.71 2.92 3kcvA1 ASP 154 HB3 0.14 0.09 0.18 -0.04 2.70 3.07 3kcvA1 HIS 155 H 0.15 0.61 -0.19 -0.55 8.41 8.44 3kcvA1 HIS 155 HA 0.12 -0.04 0.20 -0.75 4.63 4.15 3kcvA1 HIS 155 HB2 0.05 -0.03 0.10 -0.04 3.26 3.34 3kcvA1 HIS 155 HB3 0.02 0.20 0.10 -0.04 3.20 3.47 3kcvA1 HIS 155 HD2 0.06 0.04 -0.24 -0.04 6.97 6.78 3kcvA1 HIS 155 HE1 0.06 -0.05 -0.02 -0.04 7.75 7.70 3kcvA1 LYS 156 H 0.03 0.29 -0.70 -0.55 8.42 7.48 3kcvA1 LYS 156 HA -0.13 0.06 0.41 -0.75 4.32 3.90 3kcvA1 LYS 156 HB2 0.06 0.13 0.08 -0.04 1.87 2.09 3kcvA1 LYS 156 HB3 0.15 -0.12 -0.01 -0.04 1.79 1.77 3kcvA1 LYS 156 HG2 0.26 -0.00 -0.05 -0.04 1.46 1.62 3kcvA1 LYS 156 HG3 0.13 0.40 0.07 -0.04 1.46 2.02 3kcvA1 LYS 156 HD2 0.08 -0.09 -0.06 -0.04 1.69 1.58 3kcvA1 LYS 156 HD3 0.19 -0.10 -0.07 -0.04 1.68 1.66 3kcvA1 LYS 156 HE2 0.06 0.06 -0.13 -0.04 2.99 2.94 3kcvA1 LYS 156 HE3 0.24 -0.13 -0.09 -0.04 2.99 2.97 3kcvA1 VAL 157 H -0.13 0.52 -0.02 -0.55 8.24 8.06 3kcvA1 VAL 157 HA 0.01 0.12 0.48 -0.75 4.13 3.99 3kcvA1 VAL 157 HB -0.04 -0.06 0.05 -0.04 2.12 2.03 3kcvA1 VAL 157 HG13 0.10 -0.00 -0.18 -0.04 0.97 0.84 3kcvA1 VAL 157 HG23 -0.23 0.07 0.00 -0.04 0.95 0.75 3kcvA1 HIS 158 H -0.25 0.32 -0.53 -0.55 8.41 7.40 3kcvA1 HIS 158 HA -0.11 0.08 0.67 -0.75 4.63 4.52 3kcvA1 HIS 158 HB2 -0.26 0.18 0.04 -0.04 3.26 3.18 3kcvA1 HIS 158 HB3 -0.16 -0.09 0.17 -0.04 3.20 3.08 3kcvA1 HIS 158 HD2 -0.04 0.00 -0.30 -0.04 6.97 6.58 3kcvA1 HIS 158 HE1 -0.35 -0.10 -0.05 -0.04 7.75 7.21 3kcvA1 HIS 159 H 0.02 0.31 -0.63 -0.55 8.41 7.57 3kcvA1 HIS 159 HA -0.01 0.07 0.82 -0.75 4.63 4.75 3kcvA1 HIS 159 HB2 -0.02 0.30 0.14 -0.04 3.26 3.65 3kcvA1 HIS 159 HB3 -0.01 -0.13 -0.10 -0.04 3.20 2.92 3kcvA1 HIS 159 HD2 0.01 0.04 0.09 -0.04 6.97 7.06 3kcvA1 HIS 159 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 3kcvA1 THR 160 H 0.15 0.13 0.17 -0.55 8.28 8.18 3kcvA1 THR 160 HA 0.11 0.14 0.64 -0.75 4.39 4.54 3kcvA1 THR 160 HB 0.08 0.05 0.14 -0.04 4.32 4.55 3kcvA1 THR 160 HG23 0.08 0.05 0.12 -0.04 1.22 1.43 3kcvA1 PHE 161 H 0.23 0.19 0.19 -0.55 8.34 8.40 3kcvA1 PHE 161 HA 0.02 0.16 0.32 -0.75 4.62 4.36 3kcvA1 PHE 161 HB2 0.01 0.08 0.20 -0.04 3.15 3.40 3kcvA1 PHE 161 HB3 0.01 -0.07 0.12 -0.04 3.06 3.07 3kcvA1 PHE 161 HD2 -0.00 0.05 -0.07 -0.04 7.28 7.22 3kcvA1 PHE 161 HE2 -0.02 0.02 0.00 -0.04 7.38 7.34 3kcvA1 PHE 161 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.22 3kcvA1 ILE 162 H 0.18 0.09 -0.15 -0.55 8.25 7.82 3kcvA1 ILE 162 HA 0.09 0.09 0.53 -0.75 4.18 4.12 3kcvA1 ILE 162 HB 0.07 -0.01 0.08 -0.04 1.89 1.99 3kcvA1 ILE 162 HG12 0.12 0.04 0.03 -0.04 1.49 1.63 3kcvA1 ILE 162 HG13 0.17 -0.08 0.04 -0.04 1.21 1.31 3kcvA1 ILE 162 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 3kcvA1 ILE 162 HD13 0.05 0.02 0.02 -0.04 0.88 0.93 3kcvA1 GLU 163 H 0.04 0.07 -0.08 -0.55 8.60 8.09 3kcvA1 GLU 163 HA -0.02 0.03 0.48 -0.75 4.29 4.03 3kcvA1 GLU 163 HB2 0.02 0.17 0.15 -0.04 2.09 2.39 3kcvA1 GLU 163 HB3 -0.03 0.06 0.06 -0.04 1.99 2.04 3kcvA1 GLU 163 HG2 0.04 -0.01 0.08 -0.04 2.34 2.41 3kcvA1 GLU 163 HG3 0.06 -0.10 0.12 -0.04 2.34 2.38 3kcvA1 ALA 164 H -0.08 0.52 -0.36 -0.55 8.40 7.94 3kcvA1 ALA 164 HA -0.23 0.05 0.34 -0.75 4.34 3.76 3kcvA1 ALA 164 HB3 -0.14 0.04 -0.05 -0.04 1.41 1.22 3kcvA1 VAL 165 H -0.17 0.46 -0.05 -0.55 8.24 7.93 3kcvA1 VAL 165 HA -0.15 0.21 0.60 -0.75 4.13 4.03 3kcvA1 VAL 165 HB -0.06 0.07 0.25 -0.04 2.12 2.33 3kcvA1 VAL 165 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 3kcvA1 VAL 165 HG23 -0.27 0.08 0.14 -0.04 0.95 0.86 3kcvA1 CYS 166 H -0.06 0.68 -0.01 -0.55 8.50 8.55 3kcvA1 CYS 166 HA -0.06 -0.02 0.38 -0.75 4.58 4.13 3kcvA1 CYS 166 HB2 -0.03 0.12 0.14 -0.04 2.97 3.16 3kcvA1 CYS 166 HB3 -0.04 -0.03 0.07 -0.04 2.97 2.92 3kcvA1 LEU 167 H -0.07 0.59 -0.16 -0.55 8.37 8.18 3kcvA1 LEU 167 HA 0.02 0.05 0.58 -0.75 4.35 4.24 3kcvA1 LEU 167 HB2 -0.06 0.10 0.14 -0.04 1.64 1.78 3kcvA1 LEU 167 HB3 0.11 -0.16 0.16 -0.04 1.64 1.71 3kcvA1 LEU 167 HG -0.14 0.54 0.10 -0.04 1.64 2.10 3kcvA1 LEU 167 HD13 -0.38 0.02 -0.04 -0.04 0.93 0.49 3kcvA1 LEU 167 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.96 3kcvA1 GLY 168 H -0.06 0.47 -0.27 -0.55 8.43 8.02 3kcvA1 GLY 168 HA2 0.01 0.26 0.66 -0.51 4.01 4.44 3kcvA1 GLY 168 HA3 -0.04 0.08 0.47 -0.51 4.01 4.00 3kcvA1 ILE 169 H -0.07 0.63 0.01 -0.55 8.25 8.28 3kcvA1 ILE 169 HA -0.06 0.15 0.47 -0.75 4.18 3.99 3kcvA1 ILE 169 HB -0.08 0.10 0.21 -0.04 1.89 2.07 3kcvA1 ILE 169 HG12 -0.05 0.04 0.12 -0.04 1.49 1.56 3kcvA1 ILE 169 HG13 -0.06 0.12 0.11 -0.04 1.21 1.34 3kcvA1 ILE 169 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 3kcvA1 ILE 169 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.74 3kcvA1 LEU 170 H -0.17 0.63 -0.06 -0.55 8.37 8.24 3kcvA1 LEU 170 HA -0.24 -0.01 0.37 -0.75 4.35 3.73 3kcvA1 LEU 170 HB2 -0.59 0.11 0.16 -0.04 1.64 1.28 3kcvA1 LEU 170 HB3 -1.43 -0.02 0.03 -0.04 1.64 0.18 3kcvA1 LEU 170 HG -0.25 -0.03 0.07 -0.04 1.64 1.38 3kcvA1 LEU 170 HD13 -0.28 0.01 -0.02 -0.04 0.93 0.61 3kcvA1 LEU 170 HD23 -0.31 -0.01 0.02 -0.04 0.89 0.55 3kcvA1 ALA 171 H -0.04 0.38 -0.51 -0.55 8.40 7.68 3kcvA1 ALA 171 HA 0.09 0.05 0.45 -0.75 4.34 4.17 3kcvA1 ALA 171 HB3 0.10 0.00 -0.15 -0.04 1.41 1.32 3kcvA1 ASN 172 H -0.05 0.60 0.01 -0.55 8.53 8.55 3kcvA1 ASN 172 HA -0.05 -0.06 0.30 -0.75 4.76 4.18 3kcvA1 ASN 172 HB2 -0.05 0.16 0.29 -0.04 2.88 3.24 3kcvA1 ASN 172 HB3 -0.06 0.01 0.04 -0.04 2.79 2.74 3kcvA1 ASN 172 HD21 -0.21 -0.07 -0.07 -0.04 7.03 6.64 3kcvA1 ASN 172 HD22 -0.12 0.34 -0.01 -0.04 7.74 7.90 3kcvA1 LEU 173 H -0.08 0.49 -0.30 -0.55 8.37 7.93 3kcvA1 LEU 173 HA -0.03 0.04 0.52 -0.75 4.35 4.13 3kcvA1 LEU 173 HB2 -0.07 0.12 0.10 -0.04 1.64 1.75 3kcvA1 LEU 173 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.54 3kcvA1 LEU 173 HG -0.07 0.29 -0.04 -0.04 1.64 1.77 3kcvA1 LEU 173 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 3kcvA1 LEU 173 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.84 3kcvA1 MET 174 H -0.05 0.44 -0.14 -0.55 8.47 8.17 3kcvA1 MET 174 HA 0.04 0.01 0.40 -0.75 4.52 4.22 3kcvA1 MET 174 HB2 -0.03 0.06 0.14 -0.04 2.15 2.28 3kcvA1 MET 174 HB3 0.13 0.13 0.12 -0.04 2.03 2.37 3kcvA1 MET 174 HG2 0.07 0.28 0.20 -0.04 2.63 3.14 3kcvA1 MET 174 HG3 0.33 -0.05 0.10 -0.04 2.56 2.90 3kcvA1 MET 174 HE3 0.12 0.03 0.08 -0.04 2.10 2.28 3kcvA1 VAL 175 H -0.16 0.40 -0.18 -0.55 8.24 7.76 3kcvA1 VAL 175 HA -0.09 0.05 0.41 -0.75 4.13 3.74 3kcvA1 VAL 175 HB -0.07 0.02 0.12 -0.04 2.12 2.15 3kcvA1 VAL 175 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.78 3kcvA1 VAL 175 HG23 -0.40 0.12 -0.06 -0.04 0.95 0.56 3kcvA1 CYS 176 H -0.02 0.60 0.03 -0.55 8.50 8.55 3kcvA1 CYS 176 HA 0.04 0.21 0.60 -0.75 4.58 4.68 3kcvA1 CYS 176 HB2 0.00 0.13 0.17 -0.04 2.97 3.23 3kcvA1 CYS 176 HB3 0.00 -0.14 0.07 -0.04 2.97 2.86 3kcvA1 LEU 177 H 0.05 0.61 -0.13 -0.55 8.37 8.35 3kcvA1 LEU 177 HA 0.22 -0.01 0.53 -0.75 4.35 4.33 3kcvA1 LEU 177 HB2 0.08 0.10 0.12 -0.04 1.64 1.90 3kcvA1 LEU 177 HB3 0.12 -0.05 0.01 -0.04 1.64 1.68 3kcvA1 LEU 177 HG 0.05 0.22 0.12 -0.04 1.64 1.99 3kcvA1 LEU 177 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 3kcvA1 LEU 177 HD23 0.11 -0.03 -0.00 -0.04 0.89 0.93 3kcvA1 ALA 178 H 0.07 0.54 -0.24 -0.55 8.40 8.21 3kcvA1 ALA 178 HA 0.08 0.03 0.51 -0.75 4.34 4.21 3kcvA1 ALA 178 HB3 0.06 0.01 0.14 -0.04 1.41 1.58 3kcvA1 VAL 179 H 0.09 0.61 0.03 -0.55 8.24 8.42 3kcvA1 VAL 179 HA 0.08 0.03 0.39 -0.75 4.13 3.88 3kcvA1 VAL 179 HB 0.13 0.12 0.20 -0.04 2.12 2.52 3kcvA1 VAL 179 HG13 0.11 -0.05 -0.06 -0.04 0.97 0.93 3kcvA1 VAL 179 HG23 0.05 0.11 0.08 -0.04 0.95 1.15 3kcvA1 TRP 180 H 0.31 0.62 -0.21 -0.55 7.97 8.13 3kcvA1 TRP 180 HA 0.06 -0.02 0.41 -0.75 4.62 4.32 3kcvA1 TRP 180 HB2 0.02 -0.02 0.09 -0.04 3.23 3.27 3kcvA1 TRP 180 HB3 0.04 0.05 0.16 -0.04 3.23 3.43 3kcvA1 TRP 180 HD1 0.05 0.01 -0.09 -0.04 7.22 7.14 3kcvA1 TRP 180 HE1 0.06 0.01 -0.08 -0.04 10.20 10.14 3kcvA1 TRP 180 HE3 -0.10 -0.06 -0.06 -0.04 7.59 7.33 3kcvA1 TRP 180 HZ2 0.08 0.03 -0.06 -0.04 7.44 7.45 3kcvA1 TRP 180 HZ3 -0.56 -0.03 -0.04 -0.04 7.13 6.46 3kcvA1 TRP 180 HH2 0.09 0.03 -0.04 -0.04 7.19 7.22 3kcvA1 MET 181 H 0.15 0.68 -0.01 -0.55 8.47 8.74 3kcvA1 MET 181 HA -0.19 -0.01 0.45 -0.75 4.52 4.02 3kcvA1 MET 181 HB2 0.04 0.12 0.07 -0.04 2.15 2.34 3kcvA1 MET 181 HB3 -0.00 -0.08 -0.01 -0.04 2.03 1.90 3kcvA1 MET 181 HG2 0.05 -0.08 0.05 -0.04 2.63 2.61 3kcvA1 MET 181 HG3 0.12 0.24 0.12 -0.04 2.56 3.00 3kcvA1 MET 181 HE3 0.06 -0.01 -0.07 -0.04 2.10 2.03 3kcvA1 SER 182 H 0.02 0.36 -0.65 -0.55 8.46 7.65 3kcvA1 SER 182 HA -0.03 0.02 0.42 -0.75 4.49 4.14 3kcvA1 SER 182 HB2 0.01 0.09 0.18 -0.04 3.95 4.19 3kcvA1 SER 182 HB3 0.05 0.10 0.22 -0.04 3.93 4.26 3kcvA1 TYR 183 H -0.00 0.37 -0.17 -0.55 8.29 7.94 3kcvA1 TYR 183 HA -0.07 -0.02 0.25 -0.75 4.56 3.96 3kcvA1 TYR 183 HB2 0.01 -0.03 0.15 -0.04 3.06 3.14 3kcvA1 TYR 183 HB3 -0.56 0.21 0.14 -0.04 2.98 2.73 3kcvA1 TYR 183 HD2 -0.42 0.02 -0.01 -0.04 7.15 6.71 3kcvA1 TYR 183 HE2 0.09 -0.01 -0.01 -0.04 6.85 6.88 3kcvA1 SER 184 H -0.22 0.25 -0.89 -0.55 8.46 7.06 3kcvA1 SER 184 HA -0.36 0.17 0.86 -0.75 4.49 4.41 3kcvA1 SER 184 HB2 -0.22 -0.07 0.14 -0.04 3.95 3.76 3kcvA1 SER 184 HB3 -0.38 -0.00 -0.12 -0.04 3.93 3.39 3kcvA1 GLY 185 H -0.14 0.36 -0.07 -0.55 8.43 8.03 3kcvA1 GLY 185 HA2 -0.07 0.04 0.74 -0.51 4.01 4.21 3kcvA1 GLY 185 HA3 -0.06 0.01 0.19 -0.51 4.01 3.63 3kcvA1 ARG 186 H -0.04 0.04 0.14 -0.55 8.46 8.05 3kcvA1 ARG 186 HA -0.05 0.15 0.47 -0.75 4.34 4.16 3kcvA1 ARG 186 HB2 -0.02 -0.29 0.24 -0.04 1.90 1.79 3kcvA1 ARG 186 HB3 -0.03 0.05 0.09 -0.04 1.80 1.87 3kcvA1 ARG 186 HG2 -0.03 -0.04 0.16 -0.04 1.67 1.72 3kcvA1 ARG 186 HG3 -0.03 0.02 0.07 -0.04 1.67 1.69 3kcvA1 ARG 186 HD2 -0.06 -0.08 -0.01 -0.04 3.22 3.02 3kcvA1 ARG 186 HD3 -0.05 0.06 0.04 -0.04 3.22 3.23 3kcvA1 SER 187 H -0.01 0.03 0.13 -0.55 8.46 8.06 3kcvA1 SER 187 HA -0.01 0.15 0.48 -0.75 4.49 4.36 3kcvA1 SER 187 HB2 0.03 -0.12 0.16 -0.04 3.95 3.98 3kcvA1 SER 187 HB3 0.01 0.13 0.15 -0.04 3.93 4.18 3kcvA1 LEU 188 H -0.00 0.16 0.18 -0.55 8.37 8.16 3kcvA1 LEU 188 HA -0.03 0.21 0.58 -0.75 4.35 4.35 3kcvA1 LEU 188 HB2 -0.02 0.12 0.14 -0.04 1.64 1.83 3kcvA1 LEU 188 HB3 -0.01 -0.09 0.19 -0.04 1.64 1.70 3kcvA1 LEU 188 HG -0.06 -0.03 -0.33 -0.04 1.64 1.17 3kcvA1 LEU 188 HD13 -0.07 0.02 0.00 -0.04 0.93 0.85 3kcvA1 LEU 188 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 3kcvA1 MET 189 H 0.05 0.09 -0.01 -0.55 8.47 8.05 3kcvA1 MET 189 HA 0.20 0.08 0.45 -0.75 4.52 4.50 3kcvA1 MET 189 HB2 0.16 0.05 0.11 -0.04 2.15 2.43 3kcvA1 MET 189 HB3 0.10 -0.10 0.06 -0.04 2.03 2.05 3kcvA1 MET 189 HG2 0.09 0.02 -0.09 -0.04 2.63 2.60 3kcvA1 MET 189 HG3 0.38 0.00 -0.20 -0.04 2.56 2.70 3kcvA1 MET 189 HE3 -0.21 0.01 -0.03 -0.04 2.10 1.83 3kcvA1 ASP 190 H 0.05 0.00 -0.40 -0.55 8.40 7.50 3kcvA1 ASP 190 HA 0.08 0.05 0.33 -0.75 4.63 4.33 3kcvA1 ASP 190 HB2 -0.01 0.12 0.01 -0.04 2.71 2.79 3kcvA1 ASP 190 HB3 -0.01 0.12 -0.01 -0.04 2.70 2.76 3kcvA1 LYS 191 H -0.02 0.40 -0.25 -0.55 8.42 7.99 3kcvA1 LYS 191 HA -0.03 0.13 0.38 -0.75 4.32 4.05 3kcvA1 LYS 191 HB2 -0.04 -0.01 0.18 -0.04 1.87 1.96 3kcvA1 LYS 191 HB3 -0.05 -0.06 -0.02 -0.04 1.79 1.63 3kcvA1 LYS 191 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 3kcvA1 LYS 191 HG3 -0.06 -0.03 0.13 -0.04 1.46 1.47 3kcvA1 LYS 191 HD2 -0.06 0.23 0.01 -0.04 1.69 1.83 3kcvA1 LYS 191 HD3 -0.04 -0.06 -0.05 -0.04 1.68 1.49 3kcvA1 LYS 191 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 3kcvA1 LYS 191 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 3kcvA1 ALA 192 H -0.11 0.39 -0.38 -0.55 8.40 7.76 3kcvA1 ALA 192 HA -0.12 0.12 0.56 -0.75 4.34 4.14 3kcvA1 ALA 192 HB3 -0.41 -0.02 0.04 -0.04 1.41 0.98 3kcvA1 PHE 193 H -0.15 0.50 0.14 -0.55 8.34 8.27 3kcvA1 PHE 193 HA 0.01 -0.00 0.39 -0.75 4.62 4.26 3kcvA1 PHE 193 HB2 -0.00 0.15 0.07 -0.04 3.15 3.33 3kcvA1 PHE 193 HB3 0.00 -0.04 0.09 -0.04 3.06 3.08 3kcvA1 PHE 193 HD2 0.00 0.01 0.06 -0.04 7.28 7.32 3kcvA1 PHE 193 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.31 3kcvA1 PHE 193 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 3kcvA1 ILE 194 H 0.07 0.45 -0.42 -0.55 8.25 7.80 3kcvA1 ILE 194 HA 0.07 0.04 0.60 -0.75 4.18 4.14 3kcvA1 ILE 194 HB 0.03 0.09 0.04 -0.04 1.89 2.02 3kcvA1 ILE 194 HG12 0.01 0.07 -0.06 -0.04 1.49 1.46 3kcvA1 ILE 194 HG13 0.04 -0.04 -0.02 -0.04 1.21 1.14 3kcvA1 ILE 194 HG23 0.01 0.06 -0.34 -0.04 0.93 0.62 3kcvA1 ILE 194 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 3kcvA1 MET 195 H 0.03 0.38 -0.22 -0.55 8.47 8.12 3kcvA1 MET 195 HA 0.06 0.05 0.42 -0.75 4.52 4.29 3kcvA1 MET 195 HB2 0.00 0.35 0.14 -0.04 2.15 2.60 3kcvA1 MET 195 HB3 0.03 -0.13 -0.05 -0.04 2.03 1.84 3kcvA1 MET 195 HG2 0.04 -0.12 -0.17 -0.04 2.63 2.34 3kcvA1 MET 195 HG3 0.02 0.16 0.03 -0.04 2.56 2.72 3kcvA1 MET 195 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03 3kcvA1 VAL 196 H 0.09 0.22 -0.43 -0.55 8.24 7.56 3kcvA1 VAL 196 HA 0.08 0.01 0.26 -0.75 4.13 3.73 3kcvA1 VAL 196 HB 0.13 0.15 0.11 -0.04 2.12 2.48 3kcvA1 VAL 196 HG13 0.09 -0.00 -0.16 -0.04 0.97 0.86 3kcvA1 VAL 196 HG23 0.18 0.00 0.01 -0.04 0.95 1.10 3kcvA1 LEU 197 H 0.08 0.27 -0.19 -0.55 8.37 7.97 3kcvA1 LEU 197 HA 0.06 0.00 0.39 -0.75 4.35 4.05 3kcvA1 LEU 197 HB2 0.06 0.04 0.09 -0.04 1.64 1.79 3kcvA1 LEU 197 HB3 0.06 0.11 -0.00 -0.04 1.64 1.76 3kcvA1 LEU 197 HG 0.05 -0.03 -0.04 -0.04 1.64 1.57 3kcvA1 LEU 197 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 3kcvA1 LEU 197 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 3kcvA1 PRO 198 HA 0.11 0.03 0.55 -0.51 4.44 4.62 3kcvA1 PRO 198 HB2 0.09 0.09 0.02 -0.04 2.28 2.44 3kcvA1 PRO 198 HB3 0.09 -0.01 0.09 -0.04 2.02 2.15 3kcvA1 PRO 198 HG2 0.08 0.07 0.03 -0.04 2.03 2.17 3kcvA1 PRO 198 HG3 0.08 -0.01 0.02 -0.04 2.03 2.07 3kcvA1 PRO 198 HD2 0.08 0.09 -0.20 -0.04 3.68 3.61 3kcvA1 PRO 198 HD3 0.07 0.11 0.09 -0.04 3.65 3.87 3kcvA1 VAL 199 H 0.12 0.56 -0.32 -0.55 8.24 8.05 3kcvA1 VAL 199 HA 0.41 0.01 0.49 -0.75 4.13 4.29 3kcvA1 VAL 199 HB 0.14 0.15 0.19 -0.04 2.12 2.56 3kcvA1 VAL 199 HG13 0.34 -0.02 -0.21 -0.04 0.97 1.03 3kcvA1 VAL 199 HG23 0.13 0.04 0.01 -0.04 0.95 1.09 3kcvA1 ALA 200 H 0.08 0.78 0.09 -0.55 8.40 8.81 3kcvA1 ALA 200 HA -0.05 -0.11 0.11 -0.75 4.34 3.54 3kcvA1 ALA 200 HB3 0.01 0.02 -0.01 -0.04 1.41 1.40 3kcvA1 MET 201 H 0.07 0.57 -0.38 -0.55 8.47 8.18 3kcvA1 MET 201 HA -0.02 0.00 0.44 -0.75 4.52 4.19 3kcvA1 MET 201 HB2 0.07 0.00 0.08 -0.04 2.15 2.26 3kcvA1 MET 201 HB3 0.13 0.11 0.11 -0.04 2.03 2.33 3kcvA1 MET 201 HG2 0.07 -0.06 0.03 -0.04 2.63 2.63 3kcvA1 MET 201 HG3 0.11 -0.02 -0.02 -0.04 2.56 2.58 3kcvA1 MET 201 HE3 0.25 -0.01 -0.04 -0.04 2.10 2.26 3kcvA1 PHE 202 H 0.27 0.48 -0.12 -0.55 8.34 8.42 3kcvA1 PHE 202 HA 0.05 0.03 0.54 -0.75 4.62 4.49 3kcvA1 PHE 202 HB2 0.47 -0.01 0.13 -0.04 3.15 3.70 3kcvA1 PHE 202 HB3 0.15 0.15 0.22 -0.04 3.06 3.54 3kcvA1 PHE 202 HD2 0.11 0.02 0.01 -0.04 7.28 7.38 3kcvA1 PHE 202 HE2 0.02 -0.06 -0.14 -0.04 7.38 7.15 3kcvA1 PHE 202 HZ -0.19 -0.09 -0.07 -0.04 7.32 6.93 3kcvA1 VAL 203 H -0.56 0.54 -0.16 -0.55 8.24 7.51 3kcvA1 VAL 203 HA -1.05 0.11 0.64 -0.75 4.13 3.07 3kcvA1 VAL 203 HB -0.56 0.04 0.08 -0.04 2.12 1.64 3kcvA1 VAL 203 HG13 -0.77 0.01 -0.15 -0.04 0.97 0.03 3kcvA1 VAL 203 HG23 -1.77 -0.01 -0.06 -0.04 0.95 -0.93 3kcvA1 ALA 204 H -0.29 0.59 -0.05 -0.55 8.40 8.09 3kcvA1 ALA 204 HA -0.22 0.09 0.54 -0.75 4.34 4.00 3kcvA1 ALA 204 HB3 -0.14 -0.01 -0.03 -0.04 1.41 1.19 3kcvA1 SER 205 H -0.41 0.36 -0.24 -0.55 8.46 7.62 3kcvA1 SER 205 HA -0.20 0.07 0.57 -0.75 4.49 4.18 3kcvA1 SER 205 HB2 -1.69 0.01 0.05 -0.04 3.95 2.28 3kcvA1 SER 205 HB3 -0.61 -0.06 0.08 -0.04 3.93 3.29 3kcvA1 GLY 206 H -0.46 0.03 -0.76 -0.55 8.43 6.69 3kcvA1 GLY 206 HA2 -0.27 0.06 0.27 -0.51 4.01 3.56 3kcvA1 GLY 206 HA3 -0.11 0.01 0.22 -0.51 4.01 3.62 3kcvA1 PHE 207 H -0.54 0.31 -0.08 -0.55 8.34 7.48 3kcvA1 PHE 207 HA 0.08 0.04 0.57 -0.75 4.62 4.56 3kcvA1 PHE 207 HB2 0.44 -0.06 -0.06 -0.04 3.15 3.43 3kcvA1 PHE 207 HB3 0.14 0.13 0.08 -0.04 3.06 3.37 3kcvA1 PHE 207 HD2 0.17 -0.01 -0.03 -0.04 7.28 7.37 3kcvA1 PHE 207 HE2 0.08 -0.01 -0.06 -0.04 7.38 7.34 3kcvA1 PHE 207 HZ 0.06 -0.03 -0.02 -0.04 7.32 7.28 3kcvA1 GLU 208 H 0.23 0.26 -0.09 -0.55 8.60 8.45 3kcvA1 GLU 208 HA 0.24 0.21 0.71 -0.75 4.29 4.70 3kcvA1 GLU 208 HB2 0.07 -0.04 -0.00 -0.04 2.09 2.08 3kcvA1 GLU 208 HB3 0.13 -0.05 -0.12 -0.04 1.99 1.91 3kcvA1 GLU 208 HG2 0.12 0.06 -0.15 -0.04 2.34 2.33 3kcvA1 GLU 208 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3kcvA1 HIS 209 H 0.38 0.29 0.05 -0.55 8.41 8.59 3kcvA1 HIS 209 HA 0.10 0.20 0.94 -0.75 4.63 5.12 3kcvA1 HIS 209 HB2 0.15 0.13 -0.03 -0.04 3.26 3.48 3kcvA1 HIS 209 HB3 0.25 -0.04 0.14 -0.04 3.20 3.51 3kcvA1 HIS 209 HD2 -0.11 0.06 -0.09 -0.04 6.97 6.78 3kcvA1 HIS 209 HE1 0.10 0.03 -0.08 -0.04 7.75 7.76 3kcvA1 SER 210 H -0.15 0.32 0.07 -0.55 8.46 8.14 3kcvA1 SER 210 HA 0.05 0.09 0.16 -0.75 4.49 4.04 3kcvA1 SER 210 HB2 -0.00 0.05 0.03 -0.04 3.95 3.99 3kcvA1 SER 210 HB3 -0.05 0.09 -0.09 -0.04 3.93 3.84 3kcvA1 ILE 211 H -0.29 0.09 -0.31 -0.55 8.25 7.18 3kcvA1 ILE 211 HA 0.00 0.13 0.41 -0.75 4.18 3.97 3kcvA1 ILE 211 HB 0.38 0.02 -0.01 -0.04 1.89 2.24 3kcvA1 ILE 211 HG12 -0.09 -0.10 -0.02 -0.04 1.49 1.24 3kcvA1 ILE 211 HG13 0.18 0.04 0.00 -0.04 1.21 1.39 3kcvA1 ILE 211 HG23 0.06 0.02 -0.07 -0.04 0.93 0.90 3kcvA1 ILE 211 HD13 -0.35 0.01 0.02 -0.04 0.88 0.52 3kcvA1 ALA 212 H 0.60 0.17 -0.10 -0.55 8.40 8.52 3kcvA1 ALA 212 HA 0.46 0.12 0.51 -0.75 4.34 4.68 3kcvA1 ALA 212 HB3 0.40 0.03 0.06 -0.04 1.41 1.87 3kcvA1 ASN 213 H 0.34 0.50 -0.24 -0.55 8.53 8.58 3kcvA1 ASN 213 HA 0.22 0.03 0.60 -0.75 4.76 4.86 3kcvA1 ASN 213 HB2 0.26 0.15 -0.03 -0.04 2.88 3.21 3kcvA1 ASN 213 HB3 0.32 -0.03 -0.06 -0.04 2.79 2.99 3kcvA1 ASN 213 HD21 0.20 0.04 -0.17 -0.04 7.03 7.05 3kcvA1 ASN 213 HD22 0.20 -0.01 -0.19 -0.04 7.74 7.70 3kcvA1 MET 214 H 0.23 0.28 -0.32 -0.55 8.47 8.11 3kcvA1 MET 214 HA 0.25 0.00 0.38 -0.75 4.52 4.39 3kcvA1 MET 214 HB2 0.13 0.33 0.11 -0.04 2.15 2.67 3kcvA1 MET 214 HB3 0.10 -0.06 0.08 -0.04 2.03 2.11 3kcvA1 MET 214 HG2 0.15 -0.05 0.05 -0.04 2.63 2.74 3kcvA1 MET 214 HG3 0.02 0.16 0.12 -0.04 2.56 2.82 3kcvA1 MET 214 HE3 -0.81 -0.01 -0.05 -0.04 2.10 1.20 3kcvA1 PHE 215 H 0.30 0.16 -0.86 -0.55 8.34 7.39 3kcvA1 PHE 215 HA 0.03 0.19 0.90 -0.75 4.62 4.99 3kcvA1 PHE 215 HB2 0.17 -0.01 0.03 -0.04 3.15 3.30 3kcvA1 PHE 215 HB3 0.23 0.12 0.11 -0.04 3.06 3.49 3kcvA1 PHE 215 HD2 0.16 0.08 -0.04 -0.04 7.28 7.44 3kcvA1 PHE 215 HE2 0.21 0.02 -0.23 -0.04 7.38 7.33 3kcvA1 PHE 215 HZ 0.32 -0.01 -0.10 -0.04 7.32 7.50 3kcvA1 MET 216 H 0.07 0.45 0.17 -0.55 8.47 8.61 3kcvA1 MET 216 HA -0.52 0.03 0.30 -0.75 4.52 3.58 3kcvA1 MET 216 HB2 -1.26 0.05 0.10 -0.04 2.15 1.01 3kcvA1 MET 216 HB3 -0.29 -0.04 0.13 -0.04 2.03 1.79 3kcvA1 MET 216 HG2 -0.58 0.05 -0.11 -0.04 2.63 1.95 3kcvA1 MET 216 HG3 -0.29 -0.01 -0.27 -0.04 2.56 1.94 3kcvA1 MET 216 HE3 -0.57 0.01 -0.06 -0.04 2.10 1.44 3kcvA1 ILE 217 H -0.25 0.48 -0.05 -0.55 8.25 7.88 3kcvA1 ILE 217 HA -0.26 0.04 0.45 -0.75 4.18 3.66 3kcvA1 ILE 217 HB -0.83 0.12 0.04 -0.04 1.89 1.17 3kcvA1 ILE 217 HG12 -0.07 0.03 -0.01 -0.04 1.49 1.40 3kcvA1 ILE 217 HG13 -0.02 -0.04 0.04 -0.04 1.21 1.15 3kcvA1 ILE 217 HG23 -0.26 -0.02 -0.16 -0.04 0.93 0.45 3kcvA1 ILE 217 HD13 0.29 -0.00 -0.08 -0.04 0.88 1.05 3kcvA1 PRO 218 HA -0.30 -0.00 0.55 -0.51 4.44 4.17 3kcvA1 PRO 218 HB2 -0.22 0.12 -0.03 -0.04 2.28 2.11 3kcvA1 PRO 218 HB3 -0.19 -0.04 0.04 -0.04 2.02 1.79 3kcvA1 PRO 218 HG2 -0.20 0.35 0.04 -0.04 2.03 2.18 3kcvA1 PRO 218 HG3 -0.48 -0.07 0.00 -0.04 2.03 1.44 3kcvA1 PRO 218 HD2 -0.39 0.14 -0.38 -0.04 3.68 3.01 3kcvA1 PRO 218 HD3 -1.30 0.04 -0.03 -0.04 3.65 2.31 3kcvA1 MET 219 H -0.44 0.63 -0.36 -0.55 8.47 7.75 3kcvA1 MET 219 HA -0.25 -0.02 0.44 -0.75 4.52 3.94 3kcvA1 MET 219 HB2 -1.04 0.12 0.08 -0.04 2.15 1.26 3kcvA1 MET 219 HB3 -0.55 0.13 0.09 -0.04 2.03 1.66 3kcvA1 MET 219 HG2 -0.19 -0.02 -0.07 -0.04 2.63 2.31 3kcvA1 MET 219 HG3 -0.07 -0.04 -0.19 -0.04 2.56 2.23 3kcvA1 MET 219 HE3 0.22 0.05 0.06 -0.04 2.10 2.39 3kcvA1 GLY 220 H -0.28 0.59 -0.08 -0.55 8.43 8.12 3kcvA1 GLY 220 HA2 -0.14 -0.03 0.39 -0.51 4.01 3.72 3kcvA1 GLY 220 HA3 -0.18 0.08 0.27 -0.51 4.01 3.68 3kcvA1 ILE 221 H -0.16 0.63 -0.04 -0.55 8.25 8.13 3kcvA1 ILE 221 HA -0.00 0.03 0.29 -0.75 4.18 3.74 3kcvA1 ILE 221 HB -0.13 0.05 0.10 -0.04 1.89 1.87 3kcvA1 ILE 221 HG12 -0.02 0.30 -0.03 -0.04 1.49 1.70 3kcvA1 ILE 221 HG13 -0.14 0.20 0.01 -0.04 1.21 1.24 3kcvA1 ILE 221 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3kcvA1 ILE 221 HD13 -0.06 -0.07 -0.33 -0.04 0.88 0.38 3kcvA1 VAL 222 H -0.18 0.64 -0.23 -0.55 8.24 7.92 3kcvA1 VAL 222 HA -0.25 -0.01 0.51 -0.75 4.13 3.62 3kcvA1 VAL 222 HB -0.30 0.15 0.14 -0.04 2.12 2.08 3kcvA1 VAL 222 HG13 -1.01 -0.02 -0.21 -0.04 0.97 -0.31 3kcvA1 VAL 222 HG23 -0.48 -0.02 -0.00 -0.04 0.95 0.41 3kcvA1 ILE 223 H -0.06 0.62 -0.05 -0.55 8.25 8.20 3kcvA1 ILE 223 HA 0.17 -0.05 0.42 -0.75 4.18 3.96 3kcvA1 ILE 223 HB 0.04 0.20 0.23 -0.04 1.89 2.32 3kcvA1 ILE 223 HG12 0.25 -0.13 0.04 -0.04 1.49 1.61 3kcvA1 ILE 223 HG13 0.13 0.19 0.10 -0.04 1.21 1.59 3kcvA1 ILE 223 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.78 3kcvA1 ILE 223 HD13 0.18 -0.04 0.02 -0.04 0.88 1.00 3kcvA1 ARG 224 H 0.12 0.61 -0.10 -0.55 8.46 8.54 3kcvA1 ARG 224 HA 0.64 -0.05 0.30 -0.75 4.34 4.47 3kcvA1 ARG 224 HB2 0.15 0.01 -0.01 -0.04 1.90 2.00 3kcvA1 ARG 224 HB3 0.17 0.13 0.10 -0.04 1.80 2.16 3kcvA1 ARG 224 HG2 0.54 -0.09 0.02 -0.04 1.67 2.09 3kcvA1 ARG 224 HG3 0.25 0.04 0.00 -0.04 1.67 1.93 3kcvA1 ARG 224 HD2 0.17 0.03 -0.27 -0.04 3.22 3.12 3kcvA1 ARG 224 HD3 0.25 -0.11 -0.08 -0.04 3.22 3.25 3kcvA1 ASP 225 H 0.20 0.65 -0.11 -0.55 8.40 8.60 3kcvA1 ASP 225 HA 0.09 0.02 0.48 -0.75 4.63 4.47 3kcvA1 ASP 225 HB2 0.41 0.11 0.15 -0.04 2.71 3.34 3kcvA1 ASP 225 HB3 -0.03 -0.09 0.08 -0.04 2.70 2.61 3kcvA1 PHE 226 H 0.31 0.33 -0.30 -0.55 8.34 8.13 3kcvA1 PHE 226 HA 0.08 0.17 0.95 -0.75 4.62 5.07 3kcvA1 PHE 226 HB2 -0.66 0.19 0.02 -0.04 3.15 2.65 3kcvA1 PHE 226 HB3 -0.19 -0.10 0.11 -0.04 3.06 2.83 3kcvA1 PHE 226 HD2 -0.15 0.01 -0.05 -0.04 7.28 7.04 3kcvA1 PHE 226 HE2 -0.10 -0.04 -0.02 -0.04 7.38 7.17 3kcvA1 PHE 226 HZ -0.09 -0.05 -0.02 -0.04 7.32 7.12 3kcvA1 ALA 227 H 0.49 0.43 0.08 -0.55 8.40 8.85 3kcvA1 ALA 227 HA 0.50 -0.02 0.58 -0.75 4.34 4.64 3kcvA1 ALA 227 HB3 0.29 -0.02 0.09 -0.04 1.41 1.72 3kcvA1 SER 228 H 0.48 0.05 0.20 -0.55 8.46 8.64 3kcvA1 SER 228 HA 0.33 0.21 0.51 -0.75 4.49 4.79 3kcvA1 SER 228 HB2 0.20 0.03 0.16 -0.04 3.95 4.29 3kcvA1 SER 228 HB3 0.25 0.10 0.17 -0.04 3.93 4.41 3kcvA1 PRO 229 HA 0.73 0.13 0.34 -0.51 4.44 5.13 3kcvA1 PRO 229 HB2 0.16 0.02 0.01 -0.04 2.28 2.44 3kcvA1 PRO 229 HB3 0.18 0.08 0.10 -0.04 2.02 2.34 3kcvA1 PRO 229 HG2 0.13 0.05 0.10 -0.04 2.03 2.27 3kcvA1 PRO 229 HG3 0.20 0.13 0.10 -0.04 2.03 2.41 3kcvA1 PRO 229 HD2 0.18 0.05 0.22 -0.04 3.68 4.08 3kcvA1 PRO 229 HD3 0.23 0.19 0.27 -0.04 3.65 4.30 3kcvA1 GLU 230 H 0.17 0.15 -0.11 -0.55 8.60 8.26 3kcvA1 GLU 230 HA 0.09 0.11 0.43 -0.75 4.29 4.16 3kcvA1 GLU 230 HB2 0.07 -0.02 -0.02 -0.04 2.09 2.07 3kcvA1 GLU 230 HB3 0.04 0.06 0.00 -0.04 1.99 2.05 3kcvA1 GLU 230 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 3kcvA1 GLU 230 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 3kcvA1 PHE 231 H 0.19 0.15 -0.44 -0.55 8.34 7.68 3kcvA1 PHE 231 HA -0.20 0.05 0.40 -0.75 4.62 4.11 3kcvA1 PHE 231 HB2 -0.39 -0.10 0.05 -0.04 3.15 2.67 3kcvA1 PHE 231 HB3 -0.26 0.54 0.11 -0.04 3.06 3.40 3kcvA1 PHE 231 HD2 -0.84 0.01 -0.08 -0.04 7.28 6.33 3kcvA1 PHE 231 HE2 -0.58 0.11 -0.08 -0.04 7.38 6.80 3kcvA1 PHE 231 HZ -0.17 0.00 -0.25 -0.04 7.32 6.86 3kcvA1 TRP 232 H 0.06 0.30 -0.12 -0.55 7.97 7.66 3kcvA1 TRP 232 HA -0.43 -0.00 0.26 -0.75 4.62 3.69 3kcvA1 TRP 232 HB2 0.00 0.08 0.11 -0.04 3.23 3.38 3kcvA1 TRP 232 HB3 -0.05 0.29 0.09 -0.04 3.23 3.52 3kcvA1 TRP 232 HD1 0.18 -0.12 -0.22 -0.04 7.22 7.01 3kcvA1 TRP 232 HE1 0.29 0.32 -0.13 -0.04 10.20 10.64 3kcvA1 TRP 232 HE3 -0.05 -0.03 -0.64 -0.04 7.59 6.84 3kcvA1 TRP 232 HZ2 0.30 0.25 0.05 -0.04 7.44 8.00 3kcvA1 TRP 232 HZ3 0.28 -0.01 -0.35 -0.04 7.13 7.01 3kcvA1 TRP 232 HH2 0.41 -0.00 -0.11 -0.04 7.19 7.45 3kcvA1 THR 233 H 0.10 0.28 -0.53 -0.55 8.28 7.58 3kcvA1 THR 233 HA 0.06 0.04 0.47 -0.75 4.39 4.20 3kcvA1 THR 233 HB 0.06 0.08 0.16 -0.04 4.32 4.58 3kcvA1 THR 233 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.14 3kcvA1 ALA 234 H -0.06 0.37 -0.17 -0.55 8.40 8.00 3kcvA1 ALA 234 HA -0.02 0.05 0.63 -0.75 4.34 4.25 3kcvA1 ALA 234 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3kcvA1 VAL 235 H -0.26 0.47 -0.03 -0.55 8.24 7.88 3kcvA1 VAL 235 HA -0.07 0.08 0.30 -0.75 4.13 3.69 3kcvA1 VAL 235 HB -0.10 -0.03 -0.05 -0.04 2.12 1.89 3kcvA1 VAL 235 HG13 -0.41 0.01 -0.09 -0.04 0.97 0.43 3kcvA1 VAL 235 HG23 -0.37 -0.01 -0.26 -0.04 0.95 0.27 3kcvA1 GLY 236 H -0.03 0.06 -0.96 -0.55 8.43 6.95 3kcvA1 GLY 236 HA2 0.02 0.02 0.32 -0.51 4.01 3.85 3kcvA1 GLY 236 HA3 0.01 -0.01 0.44 -0.51 4.01 3.94 3kcvA1 SER 237 H 0.11 0.56 0.16 -0.55 8.46 8.74 3kcvA1 SER 237 HA 0.04 0.04 0.35 -0.75 4.49 4.17 3kcvA1 SER 237 HB2 0.08 0.32 -0.48 -0.04 3.95 3.83 3kcvA1 SER 237 HB3 0.27 -0.07 -0.20 -0.04 3.93 3.89 3kcvA1 ALA 238 H 0.05 0.25 0.12 -0.55 8.40 8.27 3kcvA1 ALA 238 HA -0.88 0.15 0.50 -0.75 4.34 3.36 3kcvA1 ALA 238 HB3 -0.28 0.05 -0.05 -0.04 1.41 1.09 3kcvA1 PRO 239 HA 0.15 0.09 0.32 -0.51 4.44 4.49 3kcvA1 PRO 239 HB2 -0.23 -0.04 0.02 -0.04 2.28 2.00 3kcvA1 PRO 239 HB3 -0.04 0.14 0.04 -0.04 2.02 2.12 3kcvA1 PRO 239 HG2 -0.55 0.05 0.09 -0.04 2.03 1.58 3kcvA1 PRO 239 HG3 -0.55 0.24 0.12 -0.04 2.03 1.80 3kcvA1 PRO 239 HD2 -1.06 0.11 0.22 -0.04 3.68 2.90 3kcvA1 PRO 239 HD3 -3.79 0.16 0.15 -0.04 3.65 0.14 3kcvA1 GLU 240 H -0.20 0.13 -0.25 -0.55 8.60 7.73 3kcvA1 GLU 240 HA -0.04 0.07 0.34 -0.75 4.29 3.90 3kcvA1 GLU 240 HB2 -0.11 0.01 -0.02 -0.04 2.09 1.93 3kcvA1 GLU 240 HB3 -0.06 0.02 -0.01 -0.04 1.99 1.90 3kcvA1 GLU 240 HG2 -0.08 0.03 -0.01 -0.04 2.34 2.24 3kcvA1 GLU 240 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 3kcvA1 ASN 241 H -0.22 0.50 -0.30 -0.55 8.53 7.97 3kcvA1 ASN 241 HA -0.14 0.03 0.35 -0.75 4.76 4.25 3kcvA1 ASN 241 HB2 -0.89 0.06 0.02 -0.04 2.88 2.03 3kcvA1 ASN 241 HB3 -0.40 -0.01 0.13 -0.04 2.79 2.47 3kcvA1 ASN 241 HD21 -0.12 -0.01 -0.04 -0.04 7.03 6.81 3kcvA1 ASN 241 HD22 -0.14 -0.08 -0.15 -0.04 7.74 7.34 3kcvA1 PHE 242 H 0.04 0.51 -0.74 -0.55 8.34 7.60 3kcvA1 PHE 242 HA 0.16 0.14 0.78 -0.75 4.62 4.95 3kcvA1 PHE 242 HB2 0.18 0.11 0.05 -0.04 3.15 3.44 3kcvA1 PHE 242 HB3 0.14 -0.06 0.11 -0.04 3.06 3.20 3kcvA1 PHE 242 HD2 0.29 0.02 -0.10 -0.04 7.28 7.45 3kcvA1 PHE 242 HE2 0.24 0.00 -0.15 -0.04 7.38 7.43 3kcvA1 PHE 242 HZ 0.14 0.03 -0.12 -0.04 7.32 7.32 3kcvA1 SER 243 H 0.18 0.31 -0.12 -0.55 8.46 8.28 3kcvA1 SER 243 HA 0.07 0.08 0.23 -0.75 4.49 4.12 3kcvA1 SER 243 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.86 3kcvA1 SER 243 HB3 0.03 0.07 0.15 -0.04 3.93 4.13 3kcvA1 HIS 244 H 0.32 0.09 -0.52 -0.55 8.41 7.76 3kcvA1 HIS 244 HA 0.05 0.08 0.42 -0.75 4.63 4.43 3kcvA1 HIS 244 HB2 -0.01 0.04 -0.02 -0.04 3.26 3.23 3kcvA1 HIS 244 HB3 -0.11 0.04 0.09 -0.04 3.20 3.18 3kcvA1 HIS 244 HD2 0.19 -0.03 -0.06 -0.04 6.97 7.02 3kcvA1 HIS 244 HE1 0.09 -0.01 -0.02 -0.04 7.75 7.76 3kcvA1 LEU 245 H 0.12 0.50 -0.54 -0.55 8.37 7.91 3kcvA1 LEU 245 HA 0.04 0.19 0.79 -0.75 4.35 4.62 3kcvA1 LEU 245 HB2 0.11 0.20 0.10 -0.04 1.64 2.01 3kcvA1 LEU 245 HB3 0.02 -0.09 0.16 -0.04 1.64 1.69 3kcvA1 LEU 245 HG 0.05 -0.01 -0.09 -0.04 1.64 1.55 3kcvA1 LEU 245 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.66 3kcvA1 LEU 245 HD23 -0.05 0.01 -0.27 -0.04 0.89 0.55 3kcvA1 THR 246 H 0.04 0.15 -0.33 -0.55 8.28 7.59 3kcvA1 THR 246 HA 0.04 0.29 0.95 -0.75 4.39 4.91 3kcvA1 THR 246 HB 0.03 -0.14 0.14 -0.04 4.32 4.31 3kcvA1 THR 246 HG23 0.02 0.07 0.02 -0.04 1.22 1.28 3kcvA1 VAL 247 H 0.05 0.23 0.12 -0.55 8.24 8.09 3kcvA1 VAL 247 HA 0.16 0.12 0.36 -0.75 4.13 4.02 3kcvA1 VAL 247 HB 0.06 -0.01 0.13 -0.04 2.12 2.27 3kcvA1 VAL 247 HG13 0.10 0.01 -0.17 -0.04 0.97 0.87 3kcvA1 VAL 247 HG23 0.06 0.03 0.04 -0.04 0.95 1.04 3kcvA1 MET 248 H 0.05 0.09 -0.23 -0.55 8.47 7.84 3kcvA1 MET 248 HA 0.04 0.07 0.37 -0.75 4.52 4.24 3kcvA1 MET 248 HB2 0.03 -0.01 0.09 -0.04 2.15 2.22 3kcvA1 MET 248 HB3 0.03 0.08 -0.05 -0.04 2.03 2.04 3kcvA1 MET 248 HG2 0.01 0.05 0.01 -0.04 2.63 2.66 3kcvA1 MET 248 HG3 0.02 0.01 0.03 -0.04 2.56 2.57 3kcvA1 MET 248 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.06 3kcvA1 ASN 249 H 0.06 0.07 -0.18 -0.55 8.53 7.93 3kcvA1 ASN 249 HA 0.07 0.03 0.55 -0.75 4.76 4.66 3kcvA1 ASN 249 HB2 0.08 0.15 0.15 -0.04 2.88 3.22 3kcvA1 ASN 249 HB3 0.10 0.13 0.11 -0.04 2.79 3.08 3kcvA1 ASN 249 HD21 -0.14 -0.02 0.02 -0.04 7.03 6.85 3kcvA1 ASN 249 HD22 0.22 0.13 0.12 -0.04 7.74 8.17 3kcvA1 PHE 250 H 0.20 0.46 -0.23 -0.55 8.34 8.22 3kcvA1 PHE 250 HA -0.00 0.08 0.33 -0.75 4.62 4.28 3kcvA1 PHE 250 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.12 3kcvA1 PHE 250 HB3 -0.00 0.18 0.18 -0.04 3.06 3.38 3kcvA1 PHE 250 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.24 3kcvA1 PHE 250 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 3kcvA1 PHE 250 HZ 0.01 -0.01 -0.18 -0.04 7.32 7.09 3kcvA1 ILE 251 H -0.02 0.53 -0.08 -0.55 8.25 8.14 3kcvA1 ILE 251 HA -0.54 -0.04 0.40 -0.75 4.18 3.24 3kcvA1 ILE 251 HB -0.05 0.08 0.19 -0.04 1.89 2.07 3kcvA1 ILE 251 HG12 -0.21 -0.05 0.02 -0.04 1.49 1.22 3kcvA1 ILE 251 HG13 -0.09 0.07 0.05 -0.04 1.21 1.20 3kcvA1 ILE 251 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.59 3kcvA1 ILE 251 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 3kcvA1 THR 252 H -0.02 0.65 0.03 -0.55 8.28 8.40 3kcvA1 THR 252 HA 0.02 0.04 0.54 -0.75 4.39 4.24 3kcvA1 THR 252 HB 0.05 -0.04 0.09 -0.04 4.32 4.39 3kcvA1 THR 252 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 3kcvA1 ASP 253 H 0.03 0.53 -0.05 -0.55 8.40 8.35 3kcvA1 ASP 253 HA 0.09 0.05 0.58 -0.75 4.63 4.60 3kcvA1 ASP 253 HB2 0.07 0.42 0.28 -0.04 2.71 3.44 3kcvA1 ASP 253 HB3 0.06 0.18 0.29 -0.04 2.70 3.19 3kcvA1 ASN 254 H -0.05 0.04 -0.48 -0.55 8.53 7.49 3kcvA1 ASN 254 HA -0.01 0.10 0.63 -0.75 4.76 4.73 3kcvA1 ASN 254 HB2 0.11 0.25 -0.21 -0.04 2.88 2.98 3kcvA1 ASN 254 HB3 0.11 0.11 0.07 -0.04 2.79 3.03 3kcvA1 ASN 254 HD21 0.17 -0.11 -0.11 -0.04 7.03 6.95 3kcvA1 ASN 254 HD22 0.19 0.30 -0.03 -0.04 7.74 8.16 3kcvA1 LEU 255 H -0.35 0.69 0.26 -0.55 8.37 8.42 3kcvA1 LEU 255 HA -0.14 -0.03 0.31 -0.75 4.35 3.74 3kcvA1 LEU 255 HB2 -1.11 0.06 0.05 -0.04 1.64 0.60 3kcvA1 LEU 255 HB3 -0.41 0.04 0.14 -0.04 1.64 1.37 3kcvA1 LEU 255 HG -0.09 -0.05 -0.04 -0.04 1.64 1.42 3kcvA1 LEU 255 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 3kcvA1 LEU 255 HD23 -0.22 0.00 -0.03 -0.04 0.89 0.60 3kcvA1 ILE 256 H -0.14 0.54 -0.07 -0.55 8.25 8.03 3kcvA1 ILE 256 HA -0.09 -0.01 0.45 -0.75 4.18 3.78 3kcvA1 ILE 256 HB 0.00 0.16 0.18 -0.04 1.89 2.18 3kcvA1 ILE 256 HG12 -0.06 -0.10 0.01 -0.04 1.49 1.30 3kcvA1 ILE 256 HG13 -0.07 0.38 0.06 -0.04 1.21 1.54 3kcvA1 ILE 256 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.81 3kcvA1 ILE 256 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 3kcvA1 PRO 257 HA -0.43 0.01 0.47 -0.51 4.44 3.97 3kcvA1 PRO 257 HB2 -0.44 0.03 -0.19 -0.04 2.28 1.64 3kcvA1 PRO 257 HB3 -1.39 0.03 0.10 -0.04 2.02 0.72 3kcvA1 PRO 257 HG2 -0.29 0.15 -0.14 -0.04 2.03 1.71 3kcvA1 PRO 257 HG3 -0.78 0.03 0.05 -0.04 2.03 1.29 3kcvA1 PRO 257 HD2 -0.16 0.37 -0.34 -0.04 3.68 3.51 3kcvA1 PRO 257 HD3 -0.11 0.14 0.01 -0.04 3.65 3.65 3kcvA1 VAL 258 H -0.14 0.72 -0.25 -0.55 8.24 8.02 3kcvA1 VAL 258 HA -0.09 0.13 0.58 -0.75 4.13 4.00 3kcvA1 VAL 258 HB -0.03 0.15 -0.00 -0.04 2.12 2.19 3kcvA1 VAL 258 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 3kcvA1 VAL 258 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 3kcvA1 THR 259 H -0.08 0.71 -0.02 -0.55 8.28 8.34 3kcvA1 THR 259 HA -0.02 -0.07 0.53 -0.75 4.39 4.08 3kcvA1 THR 259 HB -0.11 0.09 0.15 -0.04 4.32 4.41 3kcvA1 THR 259 HG23 -0.31 -0.04 -0.03 -0.04 1.22 0.80 3kcvA1 ILE 260 H -0.09 0.58 -0.11 -0.55 8.25 8.08 3kcvA1 ILE 260 HA -0.05 -0.02 0.43 -0.75 4.18 3.79 3kcvA1 ILE 260 HB -0.11 0.13 0.24 -0.04 1.89 2.11 3kcvA1 ILE 260 HG12 -0.02 -0.06 0.06 -0.04 1.49 1.43 3kcvA1 ILE 260 HG13 -0.04 0.13 0.09 -0.04 1.21 1.35 3kcvA1 ILE 260 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.68 3kcvA1 ILE 260 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 3kcvA1 GLY 261 H -0.10 0.65 -0.02 -0.55 8.43 8.42 3kcvA1 GLY 261 HA2 -0.06 -0.05 0.39 -0.51 4.01 3.78 3kcvA1 GLY 261 HA3 -0.07 0.26 0.48 -0.51 4.01 4.17 3kcvA1 ASN 262 H -0.06 0.68 -0.17 -0.55 8.53 8.44 3kcvA1 ASN 262 HA -0.06 0.14 0.43 -0.75 4.76 4.52 3kcvA1 ASN 262 HB2 -0.00 0.21 0.31 -0.04 2.88 3.35 3kcvA1 ASN 262 HB3 -0.04 -0.09 0.01 -0.04 2.79 2.64 3kcvA1 ASN 262 HD21 -0.03 0.02 0.29 -0.04 7.03 7.27 3kcvA1 ASN 262 HD22 -0.04 0.29 0.22 -0.04 7.74 8.17 3kcvA1 ILE 263 H -0.06 0.66 -0.04 -0.55 8.25 8.25 3kcvA1 ILE 263 HA -0.22 -0.06 0.42 -0.75 4.18 3.57 3kcvA1 ILE 263 HB -0.04 0.14 0.16 -0.04 1.89 2.12 3kcvA1 ILE 263 HG12 -0.25 -0.12 0.04 -0.04 1.49 1.12 3kcvA1 ILE 263 HG13 -0.03 0.46 0.19 -0.04 1.21 1.79 3kcvA1 ILE 263 HG23 0.04 -0.03 -0.00 -0.04 0.93 0.89 3kcvA1 ILE 263 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.78 3kcvA1 ILE 264 H -0.05 0.63 -0.08 -0.55 8.25 8.19 3kcvA1 ILE 264 HA -0.03 -0.04 0.48 -0.75 4.18 3.84 3kcvA1 ILE 264 HB -0.04 0.18 0.18 -0.04 1.89 2.17 3kcvA1 ILE 264 HG12 -0.04 -0.06 0.03 -0.04 1.49 1.38 3kcvA1 ILE 264 HG13 -0.04 0.23 0.06 -0.04 1.21 1.41 3kcvA1 ILE 264 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.77 3kcvA1 ILE 264 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.72 3kcvA1 GLY 265 H -0.05 0.66 -0.11 -0.55 8.43 8.38 3kcvA1 GLY 265 HA2 -0.03 -0.03 0.45 -0.51 4.01 3.89 3kcvA1 GLY 265 HA3 -0.05 0.12 0.39 -0.51 4.01 3.97 3kcvA1 GLY 266 H -0.04 0.47 -0.10 -0.55 8.43 8.21 3kcvA1 GLY 266 HA2 0.00 0.03 0.60 -0.51 4.01 4.13 3kcvA1 GLY 266 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 3kcvA1 GLY 267 H 0.05 0.73 0.04 -0.55 8.43 8.70 3kcvA1 GLY 267 HA2 0.20 -0.03 0.40 -0.51 4.01 4.07 3kcvA1 GLY 267 HA3 0.06 0.06 0.33 -0.51 4.01 3.96 3kcvA1 LEU 268 H 0.03 0.57 -0.23 -0.55 8.37 8.19 3kcvA1 LEU 268 HA 0.08 0.02 0.43 -0.75 4.35 4.12 3kcvA1 LEU 268 HB2 0.01 0.10 0.09 -0.04 1.64 1.81 3kcvA1 LEU 268 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 3kcvA1 LEU 268 HG 0.01 0.31 0.09 -0.04 1.64 2.02 3kcvA1 LEU 268 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 3kcvA1 LEU 268 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 3kcvA1 LEU 269 H 0.03 0.36 -0.19 -0.55 8.37 8.02 3kcvA1 LEU 269 HA 0.02 0.06 0.61 -0.75 4.35 4.28 3kcvA1 LEU 269 HB2 -0.02 0.06 0.20 -0.04 1.64 1.84 3kcvA1 LEU 269 HB3 -0.07 -0.04 0.02 -0.04 1.64 1.52 3kcvA1 LEU 269 HG -0.00 0.16 0.11 -0.04 1.64 1.87 3kcvA1 LEU 269 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 3kcvA1 LEU 269 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3kcvA1 VAL 270 H 0.04 0.65 0.04 -0.55 8.24 8.42 3kcvA1 VAL 270 HA 0.01 0.02 0.49 -0.75 4.13 3.89 3kcvA1 VAL 270 HB 0.13 0.12 0.10 -0.04 2.12 2.43 3kcvA1 VAL 270 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 3kcvA1 VAL 270 HG23 0.04 -0.02 -0.04 -0.04 0.95 0.88 3kcvA1 GLY 271 H 0.10 0.61 -0.25 -0.55 8.43 8.35 3kcvA1 GLY 271 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.83 3kcvA1 GLY 271 HA3 0.13 0.06 0.30 -0.51 4.01 3.99 3kcvA1 LEU 272 H 0.14 0.55 -0.10 -0.55 8.37 8.42 3kcvA1 LEU 272 HA 0.35 -0.03 0.52 -0.75 4.35 4.44 3kcvA1 LEU 272 HB2 0.10 0.16 0.24 -0.04 1.64 2.10 3kcvA1 LEU 272 HB3 0.07 0.13 0.20 -0.04 1.64 2.00 3kcvA1 LEU 272 HG 0.10 -0.03 -0.06 -0.04 1.64 1.61 3kcvA1 LEU 272 HD13 0.07 -0.01 0.04 -0.04 0.93 0.99 3kcvA1 LEU 272 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 3kcvA1 THR 273 H 0.06 0.73 -0.11 -0.55 8.28 8.41 3kcvA1 THR 273 HA 0.01 -0.02 0.37 -0.75 4.39 3.99 3kcvA1 THR 273 HB 0.00 0.12 0.26 -0.04 4.32 4.66 3kcvA1 THR 273 HG23 -0.04 -0.02 -0.25 -0.04 1.22 0.87 3kcvA1 TYR 274 H 0.20 0.56 -0.12 -0.55 8.29 8.37 3kcvA1 TYR 274 HA -0.15 0.03 0.35 -0.75 4.56 4.03 3kcvA1 TYR 274 HB2 -0.28 0.08 0.19 -0.04 3.06 3.01 3kcvA1 TYR 274 HB3 -0.55 -0.05 -0.01 -0.04 2.98 2.33 3kcvA1 TYR 274 HD2 -0.34 0.05 0.01 -0.04 7.15 6.83 3kcvA1 TYR 274 HE2 -0.33 -0.06 0.02 -0.04 6.85 6.43 3kcvA1 TRP 275 H 0.17 0.45 -0.19 -0.55 7.97 7.86 3kcvA1 TRP 275 HA 0.25 -0.00 0.59 -0.75 4.62 4.71 3kcvA1 TRP 275 HB2 0.07 0.16 0.23 -0.04 3.23 3.65 3kcvA1 TRP 275 HB3 0.10 -0.07 0.07 -0.04 3.23 3.29 3kcvA1 TRP 275 HD1 0.05 0.09 -0.01 -0.04 7.22 7.31 3kcvA1 TRP 275 HE1 0.03 -0.06 -0.04 -0.04 10.20 10.09 3kcvA1 TRP 275 HE3 0.24 -0.02 0.07 -0.04 7.59 7.84 3kcvA1 TRP 275 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.38 3kcvA1 TRP 275 HZ3 0.23 -0.01 0.01 -0.04 7.13 7.32 3kcvA1 TRP 275 HH2 0.07 -0.02 -0.00 -0.04 7.19 7.19 3kcvA1 VAL 276 H 0.22 0.58 -0.02 -0.55 8.24 8.48 3kcvA1 VAL 276 HA 0.14 0.08 0.74 -0.75 4.13 4.33 3kcvA1 VAL 276 HB 0.09 0.05 0.09 -0.04 2.12 2.31 3kcvA1 VAL 276 HG13 0.08 -0.01 0.10 -0.04 0.97 1.10 3kcvA1 VAL 276 HG23 0.14 0.05 0.01 -0.04 0.95 1.11 3kcvA1 ILE 277 H 0.05 0.13 -0.38 -0.55 8.25 7.51 3kcvA1 ILE 277 HA -0.01 0.10 0.68 -0.75 4.18 4.19 3kcvA1 ILE 277 HB -0.09 0.12 -0.12 -0.04 1.89 1.76 3kcvA1 ILE 277 HG12 -0.11 0.09 0.03 -0.04 1.49 1.46 3kcvA1 ILE 277 HG13 -0.05 -0.02 0.00 -0.04 1.21 1.10 3kcvA1 ILE 277 HG23 -0.32 -0.01 -0.17 -0.04 0.93 0.39 3kcvA1 ILE 277 HD13 -0.14 -0.04 -0.25 -0.04 0.88 0.41 3kcvA1 TYR 278 H 0.11 -0.09 -0.17 -0.55 8.29 7.60 3kcvA1 TYR 278 HA -0.12 0.08 0.72 -0.75 4.56 4.49 3kcvA1 TYR 278 HB2 -0.22 0.00 0.19 -0.04 3.06 3.00 3kcvA1 TYR 278 HB3 -0.08 0.06 0.47 -0.04 2.98 3.38 3kcvA1 TYR 278 HD2 -0.10 0.00 0.06 -0.04 7.15 7.08 3kcvA1 TYR 278 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.74 3kcvA1 LEU 279 H 0.10 0.65 0.20 -0.55 8.37 8.77 3kcvA1 LEU 279 HA -0.27 0.04 0.18 -0.75 4.35 3.55 3kcvA1 LEU 279 HB2 0.07 0.07 0.13 -0.04 1.64 1.87 3kcvA1 LEU 279 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 3kcvA1 LEU 279 HG 0.27 0.09 0.10 -0.04 1.64 2.07 3kcvA1 LEU 279 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 3kcvA1 LEU 279 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.65