============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 12 0.840 23.047 7.335 21.025 -99.200 -91.000 HIS 13 0.900 29.640 3.952 24.152 -99.200 -91.000 PHE 16 1.000 22.050 1.916 14.902 -99.200 -91.000 TYR 17 0.840 25.020 -1.838 15.718 -99.200 -91.000 PHE 26 1.000 34.727 1.272 11.671 -99.200 -91.000 PHE 34 1.000 46.137 11.747 15.772 -99.200 -91.000 PHE 37 1.000 42.948 16.213 8.929 -99.200 -91.000 HIS 40 0.900 49.778 14.896 3.843 -99.200 -91.000 PHE 42 1.000 46.977 19.939 7.731 -99.200 -91.000 PHE 46 1.000 40.661 12.646 17.820 -99.200 -91.000 PHE 53 1.000 35.727 9.102 22.675 -99.200 -91.000 TRP 55 1.040 36.758 3.345 21.772 -99.200 -91.000 TRP6 55 1.020 37.384 4.798 20.044 -99.200 -91.000 HIS 58 0.900 27.261 -4.991 16.351 -99.200 -91.000 TYR 59 0.840 36.545 -1.698 18.548 -99.200 -91.000 PHE 60 1.000 43.312 7.665 17.618 -99.200 -91.000 TYR 78 0.840 40.715 23.774 15.869 -99.200 -91.000 PHE 81 1.000 33.731 20.244 12.495 -99.200 -91.000 PHE 82 1.000 37.912 13.476 8.315 -99.200 -91.000 HIS 87 0.900 25.755 2.333 11.780 -99.200 -91.000 PHE 91 1.000 20.781 6.974 17.975 -99.200 -91.000 TYR 93 0.840 28.474 14.155 13.914 -99.200 -91.000 TYR 107 0.840 32.287 26.335 3.851 -99.200 -91.000 HIS 118 0.900 25.589 6.550 9.289 -99.200 -91.000 PHE 123 1.000 28.277 18.279 5.771 -99.200 -91.000 PHE 144 1.000 27.151 3.054 5.469 -99.200 -91.000 TYR 177 0.840 24.149 10.102 -1.009 -99.200 -91.000 HIS 182 0.900 30.283 -2.433 -5.471 -99.200 -91.000 TRP 184 1.040 30.026 -2.479 2.108 -99.200 -91.000 TRP6 184 1.020 29.269 -1.834 4.208 -99.200 -91.000 TYR 187 0.840 31.849 8.059 -4.931 -99.200 -91.000 TYR 204 0.840 45.572 8.171 2.085 -99.200 -91.000 TYR 215 0.840 47.796 23.677 0.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kklB1 THR 2 HA -0.02 -0.07 0.21 -0.75 4.39 3.75 3kklB1 THR 2 HB -0.03 -0.02 0.11 -0.04 4.32 4.34 3kklB1 THR 2 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 3kklB1 PRO 3 HA -0.06 0.02 0.46 -0.51 4.44 4.35 3kklB1 PRO 3 HB2 -0.06 0.03 -0.02 -0.04 2.28 2.18 3kklB1 PRO 3 HB3 -0.05 -0.04 0.13 -0.04 2.02 2.01 3kklB1 PRO 3 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.98 3kklB1 PRO 3 HG3 -0.04 -0.03 0.08 -0.04 2.03 1.99 3kklB1 PRO 3 HD2 -0.06 0.16 0.13 -0.04 3.68 3.87 3kklB1 PRO 3 HD3 -0.04 0.04 0.18 -0.04 3.65 3.78 3kklB1 LYS 4 H -0.13 0.07 0.20 -0.55 8.42 8.00 3kklB1 LYS 4 HA -0.14 0.17 0.52 -0.75 4.32 4.11 3kklB1 LYS 4 HB2 -0.35 0.17 0.36 -0.04 1.87 2.01 3kklB1 LYS 4 HB3 -0.99 -0.07 0.04 -0.04 1.79 0.73 3kklB1 LYS 4 HG2 -0.27 0.07 0.01 -0.04 1.46 1.22 3kklB1 LYS 4 HG3 -0.24 -0.07 0.09 -0.04 1.46 1.20 3kklB1 LYS 4 HD2 -1.83 -0.03 -0.07 -0.04 1.69 -0.28 3kklB1 LYS 4 HD3 -0.31 -0.03 -0.00 -0.04 1.68 1.30 3kklB1 LYS 4 HE2 -0.17 -0.11 0.06 -0.04 2.99 2.72 3kklB1 LYS 4 HE3 -0.37 0.10 0.07 -0.04 2.99 2.75 3kklB1 ARG 5 H 0.03 0.27 0.32 -0.55 8.46 8.52 3kklB1 ARG 5 HA 0.06 0.26 1.17 -0.75 4.34 5.07 3kklB1 ARG 5 HB2 -0.13 0.34 0.25 -0.04 1.90 2.32 3kklB1 ARG 5 HB3 -0.09 -0.13 -0.11 -0.04 1.80 1.43 3kklB1 ARG 5 HG2 -0.09 -0.09 -0.05 -0.04 1.67 1.40 3kklB1 ARG 5 HG3 -0.07 -0.04 -0.23 -0.04 1.67 1.29 3kklB1 ARG 5 HD2 -0.18 0.21 -0.00 -0.04 3.22 3.21 3kklB1 ARG 5 HD3 -0.42 -0.06 -0.03 -0.04 3.22 2.67 3kklB1 ALA 6 H 0.01 0.70 0.31 -0.55 8.40 8.87 3kklB1 ALA 6 HA -0.09 0.17 1.12 -0.75 4.34 4.79 3kklB1 ALA 6 HB3 -1.07 -0.02 -0.06 -0.04 1.41 0.22 3kklB1 LEU 7 H -0.22 0.88 0.40 -0.55 8.37 8.88 3kklB1 LEU 7 HA -0.34 0.29 1.16 -0.75 4.35 4.70 3kklB1 LEU 7 HB2 -1.27 0.02 -0.11 -0.04 1.64 0.24 3kklB1 LEU 7 HB3 -0.46 -0.01 0.15 -0.04 1.64 1.27 3kklB1 LEU 7 HG -0.41 -0.08 -0.44 -0.04 1.64 0.66 3kklB1 LEU 7 HD13 -0.31 0.09 -0.30 -0.04 0.93 0.37 3kklB1 LEU 7 HD23 -0.28 -0.02 -0.18 -0.04 0.89 0.37 3kklB1 ILE 8 H -0.32 0.77 0.33 -0.55 8.25 8.48 3kklB1 ILE 8 HA -0.09 0.28 1.04 -0.75 4.18 4.66 3kklB1 ILE 8 HB -0.18 0.01 0.11 -0.04 1.89 1.79 3kklB1 ILE 8 HG12 0.04 -0.04 -0.13 -0.04 1.49 1.32 3kklB1 ILE 8 HG13 -0.23 0.02 -0.37 -0.04 1.21 0.59 3kklB1 ILE 8 HG23 0.37 -0.04 -0.17 -0.04 0.93 1.06 3kklB1 ILE 8 HD13 0.03 -0.00 -0.18 -0.04 0.88 0.69 3kklB1 SER 9 H -0.27 0.50 0.35 -0.55 8.46 8.49 3kklB1 SER 9 HA 0.00 0.35 1.09 -0.75 4.49 5.18 3kklB1 SER 9 HB2 0.13 -0.02 0.01 -0.04 3.95 4.03 3kklB1 SER 9 HB3 -0.11 0.01 -0.02 -0.04 3.93 3.76 3kklB1 LEU 10 H 0.09 0.57 0.40 -0.55 8.37 8.88 3kklB1 LEU 10 HA 0.09 0.08 0.81 -0.75 4.35 4.58 3kklB1 LEU 10 HB2 -0.13 0.06 -0.07 -0.04 1.64 1.46 3kklB1 LEU 10 HB3 -0.16 0.04 -0.00 -0.04 1.64 1.48 3kklB1 LEU 10 HG -0.28 -0.12 -0.09 -0.04 1.64 1.12 3kklB1 LEU 10 HD13 0.04 0.04 -0.34 -0.04 0.93 0.63 3kklB1 LEU 10 HD23 -1.14 0.01 -0.14 -0.04 0.89 -0.42 3kklB1 THR 11 H -0.05 0.14 0.08 -0.55 8.28 7.91 3kklB1 THR 11 HA -0.06 0.04 0.66 -0.75 4.39 4.28 3kklB1 THR 11 HB -0.43 0.01 -0.02 -0.04 4.32 3.84 3kklB1 THR 11 HG23 -0.02 0.04 -0.18 -0.04 1.22 1.02 3kklB1 SER 12 H 0.10 0.09 0.17 -0.55 8.46 8.27 3kklB1 SER 12 HA 0.08 0.40 0.67 -0.75 4.49 4.89 3kklB1 SER 12 HB2 0.06 0.01 0.07 -0.04 3.95 4.04 3kklB1 SER 12 HB3 0.10 -0.19 0.16 -0.04 3.93 3.95 3kklB1 TYR 13 H 0.13 -0.04 -0.16 -0.55 8.29 7.66 3kklB1 TYR 13 HA -0.06 0.16 0.57 -0.75 4.56 4.47 3kklB1 TYR 13 HB2 -0.02 0.02 0.01 -0.04 3.06 3.02 3kklB1 TYR 13 HB3 -0.09 -0.00 0.14 -0.04 2.98 2.99 3kklB1 TYR 13 HD2 -0.28 -0.07 -0.13 -0.04 7.15 6.63 3kklB1 TYR 13 HE2 -0.57 0.07 -0.16 -0.04 6.85 6.15 3kklB1 HIS 14 H -0.47 0.27 -0.04 -0.55 8.41 7.62 3kklB1 HIS 14 HA -0.30 0.29 0.58 -0.75 4.63 4.45 3kklB1 HIS 14 HB2 -0.19 -0.22 -0.16 -0.04 3.26 2.65 3kklB1 HIS 14 HB3 -0.25 0.06 0.02 -0.04 3.20 2.98 3kklB1 HIS 14 HD2 -0.18 0.03 0.02 -0.04 6.97 6.79 3kklB1 HIS 14 HE1 -0.02 0.17 -0.00 -0.04 7.75 7.85 3kklB1 GLY 15 H -0.89 0.12 -0.16 -0.55 8.43 6.96 3kklB1 GLY 15 HA2 -0.50 0.22 0.77 -0.51 4.01 3.99 3kklB1 GLY 15 HA3 -0.82 0.08 0.24 -0.51 4.01 3.00 3kklB1 PRO 16 HA -0.05 0.02 0.38 -0.51 4.44 4.28 3kklB1 PRO 16 HB2 0.05 0.08 -0.09 -0.04 2.28 2.28 3kklB1 PRO 16 HB3 -0.01 0.05 0.03 -0.04 2.02 2.04 3kklB1 PRO 16 HG2 0.02 0.06 0.08 -0.04 2.03 2.14 3kklB1 PRO 16 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 3kklB1 PRO 16 HD2 -0.19 0.10 0.22 -0.04 3.68 3.77 3kklB1 PRO 16 HD3 -0.14 0.16 0.09 -0.04 3.65 3.72 3kklB1 PHE 17 H -0.02 0.10 0.09 -0.55 8.34 7.96 3kklB1 PHE 17 HA -0.01 0.22 0.40 -0.75 4.62 4.48 3kklB1 PHE 17 HB2 -0.12 0.13 -0.11 -0.04 3.15 3.01 3kklB1 PHE 17 HB3 -0.53 -0.15 0.04 -0.04 3.06 2.39 3kklB1 PHE 17 HD2 -0.85 0.02 -0.04 -0.04 7.28 6.37 3kklB1 PHE 17 HE2 -0.42 0.01 -0.08 -0.04 7.38 6.84 3kklB1 PHE 17 HZ -0.07 -0.02 -0.04 -0.04 7.32 7.16 3kklB1 TYR 18 H -0.35 0.13 0.10 -0.55 8.29 7.61 3kklB1 TYR 18 HA -0.52 0.09 0.25 -0.75 4.56 3.62 3kklB1 TYR 18 HB2 -0.22 -0.16 0.12 -0.04 3.06 2.75 3kklB1 TYR 18 HB3 -0.20 0.09 -0.04 -0.04 2.98 2.80 3kklB1 TYR 18 HD2 -0.29 0.07 -0.06 -0.04 7.15 6.83 3kklB1 TYR 18 HE2 -0.11 -0.03 -0.09 -0.04 6.85 6.58 3kklB1 LYS 19 H 0.01 -0.09 -0.32 -0.55 8.42 7.47 3kklB1 LYS 19 HA -0.01 0.53 0.22 -0.75 4.32 4.31 3kklB1 LYS 19 HB2 -0.04 -0.05 -0.08 -0.04 1.87 1.66 3kklB1 LYS 19 HB3 -0.09 0.19 -0.19 -0.04 1.79 1.66 3kklB1 LYS 19 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 3kklB1 LYS 19 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.41 3kklB1 LYS 19 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 3kklB1 LYS 19 HD3 -0.05 0.03 0.02 -0.04 1.68 1.63 3kklB1 LYS 19 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 3kklB1 LYS 19 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3kklB1 ASP 20 H 0.02 0.07 0.05 -0.55 8.40 7.99 3kklB1 ASP 20 HA 0.03 0.14 0.25 -0.75 4.63 4.29 3kklB1 ASP 20 HB2 0.07 0.20 -0.09 -0.04 2.71 2.86 3kklB1 ASP 20 HB3 0.09 -0.14 0.01 -0.04 2.70 2.62 3kklB1 GLY 21 H 0.07 -0.13 0.21 -0.55 8.43 8.03 3kklB1 GLY 21 HA2 0.01 0.13 0.45 -0.51 4.01 4.09 3kklB1 GLY 21 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 3kklB1 ALA 22 H 0.10 -0.16 0.19 -0.55 8.40 7.98 3kklB1 ALA 22 HA 0.06 0.18 0.70 -0.75 4.34 4.52 3kklB1 ALA 22 HB3 0.14 0.00 0.09 -0.04 1.41 1.60 3kklB1 LYS 23 H 0.01 0.14 0.19 -0.55 8.42 8.22 3kklB1 LYS 23 HA -0.11 0.22 0.56 -0.75 4.32 4.23 3kklB1 LYS 23 HB2 -0.25 -0.03 0.08 -0.04 1.87 1.62 3kklB1 LYS 23 HB3 -0.56 0.11 -0.19 -0.04 1.79 1.11 3kklB1 LYS 23 HG2 -0.17 -0.01 -0.30 -0.04 1.46 0.94 3kklB1 LYS 23 HG3 -0.15 -0.01 -0.02 -0.04 1.46 1.24 3kklB1 LYS 23 HD2 -0.45 0.02 -0.12 -0.04 1.69 1.09 3kklB1 LYS 23 HD3 -0.22 0.00 -0.04 -0.04 1.68 1.38 3kklB1 LYS 23 HE2 -0.22 -0.06 -0.01 -0.04 2.99 2.67 3kklB1 LYS 23 HE3 -1.27 -0.01 -0.09 -0.04 2.99 1.58 3kklB1 THR 24 H -0.09 0.53 0.14 -0.55 8.28 8.32 3kklB1 THR 24 HA 0.12 0.03 0.82 -0.75 4.39 4.60 3kklB1 THR 24 HB -0.26 0.02 0.02 -0.04 4.32 4.06 3kklB1 THR 24 HG23 -0.09 0.10 -0.27 -0.04 1.22 0.91 3kklB1 GLY 25 H 0.08 0.03 0.11 -0.55 8.43 8.09 3kklB1 GLY 25 HA2 0.08 0.39 0.38 -0.51 4.01 4.35 3kklB1 GLY 25 HA3 0.18 0.25 0.36 -0.51 4.01 4.29 3kklB1 VAL 26 H 0.14 0.82 0.35 -0.55 8.24 8.99 3kklB1 VAL 26 HA 0.17 0.28 0.92 -0.75 4.13 4.74 3kklB1 VAL 26 HB 0.14 0.00 0.05 -0.04 2.12 2.27 3kklB1 VAL 26 HG13 0.22 -0.01 -0.16 -0.04 0.97 0.98 3kklB1 VAL 26 HG23 -0.12 0.01 0.08 -0.04 0.95 0.88 3kklB1 PHE 27 H 0.36 0.25 0.23 -0.55 8.34 8.63 3kklB1 PHE 27 HA 0.25 0.26 0.83 -0.75 4.62 5.21 3kklB1 PHE 27 HB2 0.15 0.02 0.17 -0.04 3.15 3.46 3kklB1 PHE 27 HB3 0.14 -0.09 0.23 -0.04 3.06 3.30 3kklB1 PHE 27 HD2 0.16 -0.03 0.10 -0.04 7.28 7.46 3kklB1 PHE 27 HE2 0.12 -0.01 0.06 -0.04 7.38 7.52 3kklB1 PHE 27 HZ 0.08 0.08 0.04 -0.04 7.32 7.48 3kklB1 VAL 28 H 0.47 0.31 0.04 -0.55 8.24 8.51 3kklB1 VAL 28 HA 0.31 0.10 0.34 -0.75 4.13 4.12 3kklB1 VAL 28 HB -0.15 0.04 -0.21 -0.04 2.12 1.75 3kklB1 VAL 28 HG13 -0.63 0.03 0.36 -0.04 0.97 0.68 3kklB1 VAL 28 HG23 0.08 0.02 0.10 -0.04 0.95 1.10 3kklB1 VAL 29 H -0.37 0.11 -0.23 -0.55 8.24 7.21 3kklB1 VAL 29 HA -0.20 0.14 0.36 -0.75 4.13 3.68 3kklB1 VAL 29 HB -0.22 0.07 0.08 -0.04 2.12 2.01 3kklB1 VAL 29 HG13 -0.09 0.02 0.02 -0.04 0.97 0.88 3kklB1 VAL 29 HG23 -1.14 -0.01 -0.01 -0.04 0.95 -0.24 3kklB1 GLU 30 H -0.38 0.25 -0.20 -0.55 8.60 7.72 3kklB1 GLU 30 HA -0.05 0.04 0.25 -0.75 4.29 3.78 3kklB1 GLU 30 HB2 0.09 0.12 0.13 -0.04 2.09 2.39 3kklB1 GLU 30 HB3 0.16 0.05 -0.07 -0.04 1.99 2.09 3kklB1 GLU 30 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.26 3kklB1 GLU 30 HG3 -0.18 -0.04 0.08 -0.04 2.34 2.16 3kklB1 ILE 31 H 0.12 0.18 -0.20 -0.55 8.25 7.80 3kklB1 ILE 31 HA 0.25 0.09 0.30 -0.75 4.18 4.07 3kklB1 ILE 31 HB 0.49 0.09 -0.02 -0.04 1.89 2.41 3kklB1 ILE 31 HG12 0.31 -0.08 0.05 -0.04 1.49 1.73 3kklB1 ILE 31 HG13 0.47 0.10 0.07 -0.04 1.21 1.80 3kklB1 ILE 31 HG23 0.22 0.00 -0.05 -0.04 0.93 1.06 3kklB1 ILE 31 HD13 0.09 0.01 -0.06 -0.04 0.88 0.88 3kklB1 LEU 32 H 0.04 0.60 -0.19 -0.55 8.37 8.27 3kklB1 LEU 32 HA -0.45 0.06 0.43 -0.75 4.35 3.64 3kklB1 LEU 32 HB2 -0.35 0.08 -0.22 -0.04 1.64 1.10 3kklB1 LEU 32 HB3 -0.19 -0.00 0.06 -0.04 1.64 1.46 3kklB1 LEU 32 HG -0.25 0.02 -0.13 -0.04 1.64 1.24 3kklB1 LEU 32 HD13 -1.03 -0.00 0.01 -0.04 0.93 -0.13 3kklB1 LEU 32 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 3kklB1 ARG 33 H -0.04 0.52 -0.14 -0.55 8.46 8.25 3kklB1 ARG 33 HA -0.00 0.03 0.24 -0.75 4.34 3.85 3kklB1 ARG 33 HB2 0.01 0.08 0.11 -0.04 1.90 2.05 3kklB1 ARG 33 HB3 0.04 -0.08 -0.01 -0.04 1.80 1.71 3kklB1 ARG 33 HG2 -0.04 -0.00 0.02 -0.04 1.67 1.61 3kklB1 ARG 33 HG3 -0.07 0.12 0.12 -0.04 1.67 1.80 3kklB1 ARG 33 HD2 -0.04 -0.03 -0.07 -0.04 3.22 3.04 3kklB1 ARG 33 HD3 0.02 -0.08 0.01 -0.04 3.22 3.13 3kklB1 SER 34 H 0.02 0.41 -0.25 -0.55 8.46 8.10 3kklB1 SER 34 HA -0.26 0.04 0.38 -0.75 4.49 3.90 3kklB1 SER 34 HB2 -0.36 -0.06 -0.01 -0.04 3.95 3.48 3kklB1 SER 34 HB3 -0.13 0.00 0.07 -0.04 3.93 3.83 3kklB1 PHE 35 H 0.28 0.71 -0.15 -0.55 8.34 8.62 3kklB1 PHE 35 HA 0.14 0.02 0.43 -0.75 4.62 4.46 3kklB1 PHE 35 HB2 0.54 0.03 0.12 -0.04 3.15 3.80 3kklB1 PHE 35 HB3 0.18 0.04 0.23 -0.04 3.06 3.47 3kklB1 PHE 35 HD2 0.06 -0.02 -0.07 -0.04 7.28 7.21 3kklB1 PHE 35 HE2 0.08 0.10 0.02 -0.04 7.38 7.54 3kklB1 PHE 35 HZ 0.14 0.01 0.04 -0.04 7.32 7.47 3kklB1 ASP 36 H 0.19 0.70 -0.01 -0.55 8.40 8.73 3kklB1 ASP 36 HA -0.01 0.01 0.41 -0.75 4.63 4.29 3kklB1 ASP 36 HB2 0.04 0.07 0.06 -0.04 2.71 2.84 3kklB1 ASP 36 HB3 0.04 -0.03 -0.01 -0.04 2.70 2.66 3kklB1 THR 37 H -0.05 0.34 -0.48 -0.55 8.28 7.54 3kklB1 THR 37 HA 0.08 0.03 0.32 -0.75 4.39 4.07 3kklB1 THR 37 HB -0.31 0.06 0.08 -0.04 4.32 4.11 3kklB1 THR 37 HG23 -0.28 0.00 -0.13 -0.04 1.22 0.77 3kklB1 PHE 38 H -0.13 0.53 -0.02 -0.55 8.34 8.18 3kklB1 PHE 38 HA -0.22 0.07 0.40 -0.75 4.62 4.12 3kklB1 PHE 38 HB2 -0.26 0.13 0.14 -0.04 3.15 3.12 3kklB1 PHE 38 HB3 -0.13 0.00 -0.10 -0.04 3.06 2.79 3kklB1 PHE 38 HD2 -0.70 0.05 -0.13 -0.04 7.28 6.45 3kklB1 PHE 38 HE2 -0.59 -0.02 -0.17 -0.04 7.38 6.56 3kklB1 PHE 38 HZ -0.03 -0.01 -0.19 -0.04 7.32 7.04 3kklB1 GLU 39 H -0.09 0.39 -0.31 -0.55 8.60 8.04 3kklB1 GLU 39 HA -0.02 0.21 0.32 -0.75 4.29 4.04 3kklB1 GLU 39 HB2 -0.51 0.02 0.08 -0.04 2.09 1.65 3kklB1 GLU 39 HB3 -0.15 0.04 0.17 -0.04 1.99 2.00 3kklB1 GLU 39 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.18 3kklB1 GLU 39 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28 3kklB1 LYS 40 H 0.03 0.63 0.02 -0.55 8.42 8.55 3kklB1 LYS 40 HA 0.01 -0.02 0.36 -0.75 4.32 3.91 3kklB1 LYS 40 HB2 0.09 0.09 0.15 -0.04 1.87 2.16 3kklB1 LYS 40 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 3kklB1 LYS 40 HG2 0.03 0.05 0.09 -0.04 1.46 1.59 3kklB1 LYS 40 HG3 0.02 -0.08 0.04 -0.04 1.46 1.40 3kklB1 LYS 40 HD2 -0.01 0.03 0.09 -0.04 1.69 1.76 3kklB1 LYS 40 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3kklB1 LYS 40 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3kklB1 LYS 40 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 3kklB1 HIS 41 H 0.27 0.29 -0.98 -0.55 8.41 7.44 3kklB1 HIS 41 HA 0.11 0.13 0.95 -0.75 4.63 5.07 3kklB1 HIS 41 HB2 0.26 0.14 0.08 -0.04 3.26 3.70 3kklB1 HIS 41 HB3 0.46 -0.04 0.16 -0.04 3.20 3.74 3kklB1 HIS 41 HD2 0.15 0.00 0.01 -0.04 6.97 7.09 3kklB1 HIS 41 HE1 0.05 -0.10 -0.07 -0.04 7.75 7.58 3kklB1 GLY 42 H 0.10 0.57 -0.01 -0.55 8.43 8.54 3kklB1 GLY 42 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 3kklB1 GLY 42 HA3 -0.04 -0.00 0.46 -0.51 4.01 3.91 3kklB1 PHE 43 H 0.32 0.52 -0.03 -0.55 8.34 8.60 3kklB1 PHE 43 HA 0.01 0.25 0.87 -0.75 4.62 5.01 3kklB1 PHE 43 HB2 0.13 -0.05 -0.10 -0.04 3.15 3.09 3kklB1 PHE 43 HB3 -0.08 -0.06 -0.22 -0.04 3.06 2.66 3kklB1 PHE 43 HD2 0.09 0.01 -0.31 -0.04 7.28 7.03 3kklB1 PHE 43 HE2 0.11 0.01 -0.08 -0.04 7.38 7.39 3kklB1 PHE 43 HZ 0.07 0.03 -0.04 -0.04 7.32 7.34 3kklB1 GLU 44 H 0.00 0.75 0.31 -0.55 8.60 9.11 3kklB1 GLU 44 HA 0.01 -0.00 0.70 -0.75 4.29 4.25 3kklB1 GLU 44 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 3kklB1 GLU 44 HB3 -0.01 0.12 0.21 -0.04 1.99 2.26 3kklB1 GLU 44 HG2 0.03 -0.03 -0.24 -0.04 2.34 2.05 3kklB1 GLU 44 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 3kklB1 VAL 45 H -0.01 0.14 0.09 -0.55 8.24 7.91 3kklB1 VAL 45 HA -0.13 0.39 1.14 -0.75 4.13 4.77 3kklB1 VAL 45 HB -0.06 -0.07 0.11 -0.04 2.12 2.06 3kklB1 VAL 45 HG13 -0.31 -0.02 -0.26 -0.04 0.97 0.33 3kklB1 VAL 45 HG23 -0.27 0.03 -0.16 -0.04 0.95 0.51 3kklB1 ASP 46 H -0.08 0.50 0.28 -0.55 8.40 8.55 3kklB1 ASP 46 HA -0.06 0.12 0.81 -0.75 4.63 4.74 3kklB1 ASP 46 HB2 0.02 -0.02 0.06 -0.04 2.71 2.73 3kklB1 ASP 46 HB3 0.03 0.10 0.02 -0.04 2.70 2.81 3kklB1 PHE 47 H 0.04 0.24 0.12 -0.55 8.34 8.19 3kklB1 PHE 47 HA -0.09 0.33 1.06 -0.75 4.62 5.17 3kklB1 PHE 47 HB2 -0.12 0.09 0.02 -0.04 3.15 3.09 3kklB1 PHE 47 HB3 -0.17 -0.06 0.06 -0.04 3.06 2.86 3kklB1 PHE 47 HD2 -0.13 0.14 -0.31 -0.04 7.28 6.94 3kklB1 PHE 47 HE2 -0.26 -0.03 -0.12 -0.04 7.38 6.93 3kklB1 PHE 47 HZ 0.04 -0.03 -0.12 -0.04 7.32 7.16 3kklB1 VAL 48 H 0.10 0.44 0.34 -0.55 8.24 8.57 3kklB1 VAL 48 HA 0.06 0.36 0.59 -0.75 4.13 4.38 3kklB1 VAL 48 HB -0.01 -0.09 -0.19 -0.04 2.12 1.79 3kklB1 VAL 48 HG13 0.06 -0.01 -0.39 -0.04 0.97 0.59 3kklB1 VAL 48 HG23 -0.03 -0.01 -0.39 -0.04 0.95 0.49 3kklB1 SER 49 H 0.07 0.48 0.22 -0.55 8.46 8.68 3kklB1 SER 49 HA 0.12 0.21 0.52 -0.75 4.49 4.59 3kklB1 SER 49 HB2 0.11 -0.13 0.13 -0.04 3.95 4.01 3kklB1 SER 49 HB3 0.07 0.10 -0.09 -0.04 3.93 3.96 3kklB1 GLU 50 H 0.14 0.19 0.18 -0.55 8.60 8.56 3kklB1 GLU 50 HA 0.08 0.04 0.39 -0.75 4.29 4.05 3kklB1 GLU 50 HB2 0.13 0.03 0.14 -0.04 2.09 2.35 3kklB1 GLU 50 HB3 0.10 -0.02 0.13 -0.04 1.99 2.16 3kklB1 GLU 50 HG2 0.08 0.11 0.02 -0.04 2.34 2.51 3kklB1 GLU 50 HG3 0.06 0.07 -0.08 -0.04 2.34 2.36 3kklB1 THR 51 H 0.07 0.01 -0.08 -0.55 8.28 7.73 3kklB1 THR 51 HA 0.04 0.24 0.71 -0.75 4.39 4.63 3kklB1 THR 51 HB 0.02 0.10 0.05 -0.04 4.32 4.45 3kklB1 THR 51 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 3kklB1 GLY 52 H 0.06 -0.09 -0.22 -0.55 8.43 7.64 3kklB1 GLY 52 HA2 0.06 0.15 0.16 -0.51 4.01 3.86 3kklB1 GLY 52 HA3 0.03 0.19 0.61 -0.51 4.01 4.33 3kklB1 GLY 53 H 0.02 -0.12 -0.19 -0.55 8.43 7.59 3kklB1 GLY 53 HA2 -0.08 0.29 0.80 -0.51 4.01 4.52 3kklB1 GLY 53 HA3 -0.07 0.03 0.26 -0.51 4.01 3.72 3kklB1 PHE 54 H -0.42 0.41 0.21 -0.55 8.34 7.99 3kklB1 PHE 54 HA -0.17 0.03 0.18 -0.75 4.62 3.90 3kklB1 PHE 54 HB2 -0.27 0.04 0.12 -0.04 3.15 3.00 3kklB1 PHE 54 HB3 -0.19 0.16 -0.05 -0.04 3.06 2.93 3kklB1 PHE 54 HD2 -0.54 0.02 -0.40 -0.04 7.28 6.32 3kklB1 PHE 54 HE2 -1.25 0.05 -0.17 -0.04 7.38 5.98 3kklB1 PHE 54 HZ -0.51 -0.01 -0.14 -0.04 7.32 6.62 3kklB1 GLY 55 H -0.15 0.20 0.03 -0.55 8.43 7.97 3kklB1 GLY 55 HA2 -1.02 0.17 0.38 -0.51 4.01 3.03 3kklB1 GLY 55 HA3 -1.57 0.10 0.39 -0.51 4.01 2.42 3kklB1 TRP 56 H -0.32 0.20 0.12 -0.55 7.97 7.42 3kklB1 TRP 56 HA 0.08 0.05 0.52 -0.75 4.62 4.51 3kklB1 TRP 56 HB2 -0.10 0.02 0.06 -0.04 3.23 3.17 3kklB1 TRP 56 HB3 -0.19 0.05 -0.07 -0.04 3.23 2.98 3kklB1 TRP 56 HD1 0.03 0.04 0.00 -0.04 7.22 7.25 3kklB1 TRP 56 HE1 0.11 0.06 -0.06 -0.04 10.20 10.27 3kklB1 TRP 56 HE3 0.16 0.09 -0.07 -0.04 7.59 7.73 3kklB1 TRP 56 HZ2 0.10 0.05 -0.19 -0.04 7.44 7.37 3kklB1 TRP 56 HZ3 0.06 -0.09 -0.20 -0.04 7.13 6.86 3kklB1 TRP 56 HH2 -0.07 0.03 -0.24 -0.04 7.19 6.87 3kklB1 ASP 57 H 0.36 0.86 0.21 -0.55 8.40 9.28 3kklB1 ASP 57 HA 0.18 0.10 0.16 -0.75 4.63 4.32 3kklB1 ASP 57 HB2 0.20 -0.16 -0.31 -0.04 2.71 2.40 3kklB1 ASP 57 HB3 0.19 0.09 -0.02 -0.04 2.70 2.92 3kklB1 GLU 58 H 0.13 0.77 0.31 -0.55 8.60 9.27 3kklB1 GLU 58 HA -0.07 0.08 0.30 -0.75 4.29 3.84 3kklB1 GLU 58 HB2 0.10 0.04 0.30 -0.04 2.09 2.49 3kklB1 GLU 58 HB3 0.12 -0.04 0.06 -0.04 1.99 2.09 3kklB1 GLU 58 HG2 0.06 0.01 0.09 -0.04 2.34 2.46 3kklB1 GLU 58 HG3 0.07 0.08 0.08 -0.04 2.34 2.52 3kklB1 HIS 59 H 0.23 0.08 -0.16 -0.55 8.41 8.02 3kklB1 HIS 59 HA -0.08 0.10 0.46 -0.75 4.63 4.35 3kklB1 HIS 59 HB2 -0.09 -0.07 0.04 -0.04 3.26 3.10 3kklB1 HIS 59 HB3 -0.20 0.03 0.21 -0.04 3.20 3.19 3kklB1 HIS 59 HD2 -0.66 0.04 0.03 -0.04 6.97 6.34 3kklB1 HIS 59 HE1 -0.15 -0.07 0.03 -0.04 7.75 7.52 3kklB1 TYR 60 H 0.02 0.71 -0.57 -0.55 8.29 7.91 3kklB1 TYR 60 HA 0.09 0.25 0.03 -0.75 4.56 4.19 3kklB1 TYR 60 HB2 0.01 0.06 0.05 -0.04 3.06 3.14 3kklB1 TYR 60 HB3 0.06 -0.05 0.09 -0.04 2.98 3.03 3kklB1 TYR 60 HD2 0.07 -0.07 0.07 -0.04 7.15 7.18 3kklB1 TYR 60 HE2 -0.26 -0.05 0.03 -0.04 6.85 6.53 3kklB1 PHE 81 HA -1.18 0.07 0.20 -0.75 4.62 2.95 3kklB1 PHE 81 HB2 -0.30 0.08 0.06 -0.04 3.15 2.94 3kklB1 PHE 81 HB3 -0.11 -0.11 0.13 -0.04 3.06 2.92 3kklB1 PHE 81 HD2 -0.52 0.01 -0.02 -0.04 7.28 6.71 3kklB1 PHE 81 HE2 0.12 0.03 -0.18 -0.04 7.38 7.31 3kklB1 PHE 81 HZ 0.05 -0.07 0.81 -0.04 7.32 8.06 3kklB1 ASN 82 H 0.18 0.17 0.09 -0.55 8.53 8.42 3kklB1 ASN 82 HA -0.09 0.02 0.52 -0.75 4.76 4.46 3kklB1 ASN 82 HB2 0.08 0.02 0.13 -0.04 2.88 3.08 3kklB1 ASN 82 HB3 0.05 0.05 -0.01 -0.04 2.79 2.85 3kklB1 ASN 82 HD21 0.13 -0.01 0.03 -0.04 7.03 7.15 3kklB1 ASN 82 HD22 0.11 0.04 0.05 -0.04 7.74 7.90 3kklB1 LYS 83 H 0.04 0.20 -0.24 -0.55 8.42 7.86 3kklB1 LYS 83 HA 0.03 0.07 0.36 -0.75 4.32 4.02 3kklB1 LYS 83 HB2 0.06 -0.00 0.06 -0.04 1.87 1.94 3kklB1 LYS 83 HB3 0.08 0.03 0.07 -0.04 1.79 1.92 3kklB1 LYS 83 HG2 0.07 0.07 -0.40 -0.04 1.46 1.16 3kklB1 LYS 83 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.41 3kklB1 LYS 83 HD2 0.09 0.03 -0.04 -0.04 1.69 1.73 3kklB1 LYS 83 HD3 0.06 0.03 -0.05 -0.04 1.68 1.68 3kklB1 LYS 83 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 3kklB1 LYS 83 HE3 0.07 -0.02 -0.00 -0.04 2.99 2.99 3kklB1 ALA 84 H 0.02 0.14 -0.15 -0.55 8.40 7.87 3kklB1 ALA 84 HA 0.10 0.09 0.48 -0.75 4.34 4.25 3kklB1 ALA 84 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 3kklB1 LEU 85 H -0.13 0.49 -0.31 -0.55 8.37 7.87 3kklB1 LEU 85 HA -0.23 -0.00 0.36 -0.75 4.35 3.73 3kklB1 LEU 85 HB2 -0.28 0.05 0.15 -0.04 1.64 1.52 3kklB1 LEU 85 HB3 -0.10 -0.01 -0.07 -0.04 1.64 1.41 3kklB1 LEU 85 HG -1.26 0.02 -0.16 -0.04 1.64 0.20 3kklB1 LEU 85 HD13 -0.03 -0.04 -0.14 -0.04 0.93 0.69 3kklB1 LEU 85 HD23 -1.32 -0.01 -0.10 -0.04 0.89 -0.59 3kklB1 ALA 86 H -0.01 0.63 0.05 -0.55 8.40 8.53 3kklB1 ALA 86 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 3kklB1 ALA 86 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 3kklB1 ARG 87 H 0.04 0.24 -0.68 -0.55 8.46 7.51 3kklB1 ARG 87 HA 0.04 0.08 0.48 -0.75 4.34 4.19 3kklB1 ARG 87 HB2 0.05 0.12 0.08 -0.04 1.90 2.10 3kklB1 ARG 87 HB3 0.07 -0.00 0.11 -0.04 1.80 1.94 3kklB1 ARG 87 HG2 0.05 -0.05 0.03 -0.04 1.67 1.65 3kklB1 ARG 87 HG3 0.04 0.01 0.09 -0.04 1.67 1.78 3kklB1 ARG 87 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 3kklB1 ARG 87 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.15 3kklB1 ILE 88 H 0.06 0.29 -0.56 -0.55 8.25 7.50 3kklB1 ILE 88 HA 0.11 0.00 0.34 -0.75 4.18 3.88 3kklB1 ILE 88 HB 0.06 0.05 0.08 -0.04 1.89 2.04 3kklB1 ILE 88 HG12 0.08 0.04 -0.33 -0.04 1.49 1.23 3kklB1 ILE 88 HG13 0.10 -0.06 -0.57 -0.04 1.21 0.63 3kklB1 ILE 88 HG23 0.11 -0.01 -0.01 -0.04 0.93 0.98 3kklB1 ILE 88 HD13 -0.02 -0.05 -0.31 -0.04 0.88 0.47 3kklB1 LYS 89 H 0.07 0.47 0.29 -0.55 8.42 8.69 3kklB1 LYS 89 HA 0.05 0.08 0.67 -0.75 4.32 4.36 3kklB1 LYS 89 HB2 0.05 -0.06 0.08 -0.04 1.87 1.89 3kklB1 LYS 89 HB3 0.06 0.07 0.01 -0.04 1.79 1.89 3kklB1 LYS 89 HG2 0.06 0.02 0.04 -0.04 1.46 1.55 3kklB1 LYS 89 HG3 0.07 0.09 0.16 -0.04 1.46 1.73 3kklB1 LYS 89 HD2 0.11 -0.04 0.01 -0.04 1.69 1.73 3kklB1 LYS 89 HD3 0.11 -0.04 0.02 -0.04 1.68 1.73 3kklB1 LYS 89 HE2 0.13 -0.05 0.02 -0.04 2.99 3.05 3kklB1 LYS 89 HE3 0.08 0.03 0.05 -0.04 2.99 3.11 3kklB1 THR 90 H 0.04 0.16 0.14 -0.55 8.28 8.08 3kklB1 THR 90 HA 0.05 0.07 0.66 -0.75 4.39 4.41 3kklB1 THR 90 HB 0.03 0.00 -0.09 -0.04 4.32 4.23 3kklB1 THR 90 HG23 0.03 0.02 0.06 -0.04 1.22 1.29 3kklB1 ALA 91 H 0.05 0.39 0.07 -0.55 8.40 8.37 3kklB1 ALA 91 HA 0.06 0.08 0.22 -0.75 4.34 3.95 3kklB1 ALA 91 HB3 0.06 0.00 -0.11 -0.04 1.41 1.32 3kklB1 ASN 92 H 0.04 0.07 -0.32 -0.55 8.53 7.77 3kklB1 ASN 92 HA 0.03 0.07 0.38 -0.75 4.76 4.49 3kklB1 ASN 92 HB2 0.03 -0.03 0.02 -0.04 2.88 2.85 3kklB1 ASN 92 HB3 0.02 0.05 -0.06 -0.04 2.79 2.76 3kklB1 ASN 92 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 3kklB1 ASN 92 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 3kklB1 GLU 93 H 0.04 0.49 -0.59 -0.55 8.60 8.00 3kklB1 GLU 93 HA 0.04 0.18 0.62 -0.75 4.29 4.37 3kklB1 GLU 93 HB2 0.04 -0.00 0.12 -0.04 2.09 2.20 3kklB1 GLU 93 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 3kklB1 GLU 93 HG2 0.03 0.07 -0.30 -0.04 2.34 2.10 3kklB1 GLU 93 HG3 0.03 -0.13 -0.12 -0.04 2.34 2.08 3kklB1 VAL 94 H 0.06 0.33 -0.23 -0.55 8.24 7.85 3kklB1 VAL 94 HA 0.11 0.17 0.90 -0.75 4.13 4.56 3kklB1 VAL 94 HB 0.07 0.07 -0.02 -0.04 2.12 2.19 3kklB1 VAL 94 HG13 0.15 -0.03 -0.42 -0.04 0.97 0.63 3kklB1 VAL 94 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 3kklB1 ASN 95 H 0.16 0.20 0.05 -0.55 8.53 8.39 3kklB1 ASN 95 HA 0.08 0.15 0.90 -0.75 4.76 5.14 3kklB1 ASN 95 HB2 0.05 0.05 0.03 -0.04 2.88 2.96 3kklB1 ASN 95 HB3 0.04 0.03 0.15 -0.04 2.79 2.98 3kklB1 ASN 95 HD21 -0.00 0.04 -0.07 -0.04 7.03 6.96 3kklB1 ASN 95 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.70 3kklB1 ALA 96 H 0.10 0.23 0.05 -0.55 8.40 8.24 3kklB1 ALA 96 HA 0.28 0.04 0.18 -0.75 4.34 4.10 3kklB1 ALA 96 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 3kklB1 SER 97 H 0.07 0.01 -0.15 -0.55 8.46 7.85 3kklB1 SER 97 HA 0.04 0.17 0.35 -0.75 4.49 4.29 3kklB1 SER 97 HB2 0.01 -0.09 -0.02 -0.04 3.95 3.81 3kklB1 SER 97 HB3 0.00 0.08 0.00 -0.04 3.93 3.97 3kklB1 ASP 98 H -0.02 0.25 -0.56 -0.55 8.40 7.52 3kklB1 ASP 98 HA -0.18 0.05 0.32 -0.75 4.63 4.07 3kklB1 ASP 98 HB2 -0.72 0.15 0.05 -0.04 2.71 2.15 3kklB1 ASP 98 HB3 -0.69 -0.05 0.02 -0.04 2.70 1.94 3kklB1 TYR 99 H 0.08 0.47 -0.40 -0.55 8.29 7.90 3kklB1 TYR 99 HA 0.02 0.11 0.65 -0.75 4.56 4.58 3kklB1 TYR 99 HB2 0.07 0.05 -0.04 -0.04 3.06 3.10 3kklB1 TYR 99 HB3 0.03 -0.07 -0.10 -0.04 2.98 2.80 3kklB1 TYR 99 HD2 0.00 0.06 -0.30 -0.04 7.15 6.88 3kklB1 TYR 99 HE2 -0.01 -0.05 -0.20 -0.04 6.85 6.55 3kklB1 LYS 100 H 0.15 0.55 0.42 -0.55 8.42 8.99 3kklB1 LYS 100 HA 0.09 0.22 0.86 -0.75 4.32 4.74 3kklB1 LYS 100 HB2 0.23 -0.03 0.13 -0.04 1.87 2.16 3kklB1 LYS 100 HB3 0.11 -0.01 0.14 -0.04 1.79 1.99 3kklB1 LYS 100 HG2 0.04 0.04 0.05 -0.04 1.46 1.55 3kklB1 LYS 100 HG3 0.04 -0.05 0.06 -0.04 1.46 1.47 3kklB1 LYS 100 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 3kklB1 LYS 100 HD3 0.02 0.01 0.08 -0.04 1.68 1.75 3kklB1 LYS 100 HE2 0.01 0.01 -0.21 -0.04 2.99 2.76 3kklB1 LYS 100 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.96 3kklB1 VAL 101 H 0.15 0.25 0.21 -0.55 8.24 8.30 3kklB1 VAL 101 HA 0.14 0.26 0.99 -0.75 4.13 4.77 3kklB1 VAL 101 HB -0.12 -0.11 0.06 -0.04 2.12 1.90 3kklB1 VAL 101 HG13 0.28 -0.02 -0.29 -0.04 0.97 0.90 3kklB1 VAL 101 HG23 0.10 0.02 -0.29 -0.04 0.95 0.74 3kklB1 PHE 102 H 0.25 0.72 0.27 -0.55 8.34 9.03 3kklB1 PHE 102 HA -0.03 0.18 0.92 -0.75 4.62 4.93 3kklB1 PHE 102 HB2 0.00 0.02 0.03 -0.04 3.15 3.17 3kklB1 PHE 102 HB3 0.03 0.00 0.23 -0.04 3.06 3.29 3kklB1 PHE 102 HD2 -0.04 0.02 -0.18 -0.04 7.28 7.04 3kklB1 PHE 102 HE2 -0.10 -0.04 -0.11 -0.04 7.38 7.09 3kklB1 PHE 102 HZ -0.11 -0.09 -0.09 -0.04 7.32 6.99 3kklB1 PHE 103 H -0.28 0.83 0.28 -0.55 8.34 8.61 3kklB1 PHE 103 HA 0.07 0.17 0.77 -0.75 4.62 4.88 3kklB1 PHE 103 HB2 0.18 0.06 -0.19 -0.04 3.15 3.16 3kklB1 PHE 103 HB3 0.00 -0.04 0.05 -0.04 3.06 3.03 3kklB1 PHE 103 HD2 0.13 0.02 -0.30 -0.04 7.28 7.08 3kklB1 PHE 103 HE2 0.01 -0.07 -0.33 -0.04 7.38 6.95 3kklB1 PHE 103 HZ 0.01 -0.08 -0.16 -0.04 7.32 7.05 3kklB1 ALA 104 H -0.14 0.95 0.32 -0.55 8.40 8.98 3kklB1 ALA 104 HA -0.01 0.08 0.92 -0.75 4.34 4.57 3kklB1 ALA 104 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 3kklB1 SER 105 H 0.21 0.57 0.31 -0.55 8.46 9.00 3kklB1 SER 105 HA 0.17 0.01 0.73 -0.75 4.49 4.64 3kklB1 SER 105 HB2 0.27 0.25 0.10 -0.04 3.95 4.53 3kklB1 SER 105 HB3 0.20 -0.09 0.07 -0.04 3.93 4.06 3kklB1 ALA 106 H 0.13 0.00 0.10 -0.55 8.40 8.09 3kklB1 ALA 106 HA -0.10 0.26 0.92 -0.75 4.34 4.66 3kklB1 ALA 106 HB3 0.04 0.04 0.12 -0.04 1.41 1.56 3kklB1 GLY 107 H 0.04 0.03 0.16 -0.55 8.43 8.11 3kklB1 GLY 107 HA2 0.11 0.00 0.54 -0.51 4.01 4.15 3kklB1 GLY 107 HA3 0.11 0.49 1.07 -0.51 4.01 5.17 3kklB1 HIS 108 H 0.07 0.22 0.23 -0.55 8.41 8.38 3kklB1 HIS 108 HA -0.45 0.03 0.24 -0.75 4.63 3.71 3kklB1 HIS 108 HB2 -0.47 -0.04 0.14 -0.04 3.26 2.85 3kklB1 HIS 108 HB3 -1.31 0.12 0.08 -0.04 3.20 2.06 3kklB1 HIS 108 HD2 -0.10 0.07 0.03 -0.04 6.97 6.92 3kklB1 HIS 108 HE1 0.20 0.05 0.03 -0.04 7.75 7.99 3kklB1 GLY 109 H -0.03 0.07 -0.76 -0.55 8.43 7.17 3kklB1 GLY 109 HA2 0.12 0.08 0.38 -0.51 4.01 4.08 3kklB1 GLY 109 HA3 0.06 0.15 0.22 -0.51 4.01 3.94 3kklB1 ALA 110 H -0.18 0.96 -0.04 -0.55 8.40 8.60 3kklB1 ALA 110 HA -0.44 -0.09 0.43 -0.75 4.34 3.49 3kklB1 ALA 110 HB3 -0.46 -0.00 -0.01 -0.04 1.41 0.91 3kklB1 LEU 111 H -0.25 0.29 -0.29 -0.55 8.37 7.58 3kklB1 LEU 111 HA -0.20 0.04 0.47 -0.75 4.35 3.91 3kklB1 LEU 111 HB2 -0.37 0.18 0.12 -0.04 1.64 1.52 3kklB1 LEU 111 HB3 -0.43 0.03 0.07 -0.04 1.64 1.27 3kklB1 LEU 111 HG -0.69 -0.18 0.07 -0.04 1.64 0.80 3kklB1 LEU 111 HD13 -0.37 -0.00 0.06 -0.04 0.93 0.57 3kklB1 LEU 111 HD23 -0.18 -0.01 0.06 -0.04 0.89 0.71 3kklB1 PHE 112 H 0.09 0.41 -0.34 -0.55 8.34 7.95 3kklB1 PHE 112 HA -0.23 0.27 0.62 -0.75 4.62 4.53 3kklB1 PHE 112 HB2 -0.67 -0.04 0.09 -0.04 3.15 2.49 3kklB1 PHE 112 HB3 -0.55 0.02 -0.02 -0.04 3.06 2.47 3kklB1 PHE 112 HD2 -0.49 0.02 0.01 -0.04 7.28 6.78 3kklB1 PHE 112 HE2 -0.29 -0.02 -0.06 -0.04 7.38 6.97 3kklB1 PHE 112 HZ 0.15 0.03 -0.01 -0.04 7.32 7.46 3kklB1 ASP 113 H 0.04 0.04 0.07 -0.55 8.40 8.00 3kklB1 ASP 113 HA 0.08 0.31 0.98 -0.75 4.63 5.26 3kklB1 ASP 113 HB2 0.14 0.01 0.01 -0.04 2.71 2.83 3kklB1 ASP 113 HB3 0.15 0.03 -0.07 -0.04 2.70 2.77 3kklB1 TYR 114 H 0.14 0.24 0.14 -0.55 8.29 8.27 3kklB1 TYR 114 HA 0.02 -0.03 0.27 -0.75 4.56 4.07 3kklB1 TYR 114 HB2 -0.02 0.27 0.12 -0.04 3.06 3.39 3kklB1 TYR 114 HB3 -0.04 -0.01 -0.28 -0.04 2.98 2.61 3kklB1 TYR 114 HD2 -0.00 -0.04 -0.02 -0.04 7.15 7.05 3kklB1 TYR 114 HE2 0.03 0.06 -0.11 -0.04 6.85 6.79 3kklB1 PRO 115 HA 0.03 0.24 0.41 -0.51 4.44 4.61 3kklB1 PRO 115 HB2 -0.00 0.05 -0.11 -0.04 2.28 2.18 3kklB1 PRO 115 HB3 0.00 0.02 0.05 -0.04 2.02 2.04 3kklB1 PRO 115 HG2 -0.04 0.12 -0.03 -0.04 2.03 2.04 3kklB1 PRO 115 HG3 0.00 -0.07 -0.04 -0.04 2.03 1.89 3kklB1 PRO 115 HD2 0.03 0.09 -0.52 -0.04 3.68 3.23 3kklB1 PRO 115 HD3 0.08 0.16 -0.04 -0.04 3.65 3.81 3kklB1 LYS 116 H 0.05 0.18 -0.39 -0.55 8.42 7.70 3kklB1 LYS 116 HA 0.02 0.18 0.77 -0.75 4.32 4.54 3kklB1 LYS 116 HB2 0.05 -0.03 0.02 -0.04 1.87 1.86 3kklB1 LYS 116 HB3 0.03 -0.05 0.19 -0.04 1.79 1.91 3kklB1 LYS 116 HG2 0.02 0.09 0.03 -0.04 1.46 1.55 3kklB1 LYS 116 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 3kklB1 LYS 116 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 3kklB1 LYS 116 HD3 0.00 0.01 -0.22 -0.04 1.68 1.43 3kklB1 LYS 116 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 3kklB1 LYS 116 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 3kklB1 ALA 117 H 0.05 0.53 -0.39 -0.55 8.40 8.04 3kklB1 ALA 117 HA 0.06 0.01 0.52 -0.75 4.34 4.18 3kklB1 ALA 117 HB3 0.07 -0.02 0.09 -0.04 1.41 1.51 3kklB1 LYS 118 H 0.02 0.51 0.14 -0.55 8.42 8.54 3kklB1 LYS 118 HA -0.01 0.13 0.14 -0.75 4.32 3.82 3kklB1 LYS 118 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 3kklB1 LYS 118 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.72 3kklB1 LYS 118 HG2 0.00 -0.00 0.02 -0.04 1.46 1.43 3kklB1 LYS 118 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.44 3kklB1 LYS 118 HD2 0.01 -0.01 -0.16 -0.04 1.69 1.49 3kklB1 LYS 118 HD3 0.01 0.04 0.05 -0.04 1.68 1.74 3kklB1 LYS 118 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 3kklB1 LYS 118 HE3 0.00 0.06 -0.01 -0.04 2.99 3.01 3kklB1 ASN 119 H 0.02 0.07 -0.12 -0.55 8.53 7.95 3kklB1 ASN 119 HA 0.00 0.15 0.57 -0.75 4.76 4.73 3kklB1 ASN 119 HB2 0.03 -0.06 0.08 -0.04 2.88 2.89 3kklB1 ASN 119 HB3 0.03 0.08 -0.15 -0.04 2.79 2.70 3kklB1 ASN 119 HD21 0.02 0.05 0.02 -0.04 7.03 7.07 3kklB1 ASN 119 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 3kklB1 LEU 120 H 0.02 0.05 -0.15 -0.55 8.37 7.74 3kklB1 LEU 120 HA 0.05 0.05 0.36 -0.75 4.35 4.05 3kklB1 LEU 120 HB2 -0.02 0.14 0.09 -0.04 1.64 1.81 3kklB1 LEU 120 HB3 0.02 0.04 -0.09 -0.04 1.64 1.57 3kklB1 LEU 120 HG 0.09 -0.13 -0.09 -0.04 1.64 1.47 3kklB1 LEU 120 HD13 0.09 0.00 -0.04 -0.04 0.93 0.94 3kklB1 LEU 120 HD23 0.21 0.01 -0.20 -0.04 0.89 0.87 3kklB1 GLN 121 H -0.06 0.43 -0.32 -0.55 8.47 7.97 3kklB1 GLN 121 HA -0.20 0.01 0.35 -0.75 4.36 3.77 3kklB1 GLN 121 HB2 -0.05 0.07 0.06 -0.04 2.15 2.19 3kklB1 GLN 121 HB3 -0.07 -0.06 -0.07 -0.04 2.02 1.79 3kklB1 GLN 121 HG2 -0.07 0.07 0.00 -0.04 2.40 2.37 3kklB1 GLN 121 HG3 -0.08 -0.01 -0.01 -0.04 2.39 2.26 3kklB1 GLN 121 HE21 -0.00 0.46 -0.09 -0.04 6.97 7.29 3kklB1 GLN 121 HE22 -0.01 0.45 -0.09 -0.04 7.69 8.00 3kklB1 ASP 122 H -0.05 0.50 -0.03 -0.55 8.40 8.27 3kklB1 ASP 122 HA -0.05 0.03 0.61 -0.75 4.63 4.47 3kklB1 ASP 122 HB2 -0.02 0.13 0.14 -0.04 2.71 2.92 3kklB1 ASP 122 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.62 3kklB1 ILE 123 H -0.07 0.44 -0.24 -0.55 8.25 7.83 3kklB1 ILE 123 HA -0.01 0.01 0.47 -0.75 4.18 3.89 3kklB1 ILE 123 HB -0.06 0.10 0.16 -0.04 1.89 2.05 3kklB1 ILE 123 HG12 0.01 0.28 0.07 -0.04 1.49 1.81 3kklB1 ILE 123 HG13 0.07 -0.08 -0.04 -0.04 1.21 1.12 3kklB1 ILE 123 HG23 0.09 -0.03 -0.17 -0.04 0.93 0.79 3kklB1 ILE 123 HD13 0.04 0.01 -0.03 -0.04 0.88 0.86 3kklB1 ALA 124 H -0.57 0.61 0.03 -0.55 8.40 7.93 3kklB1 ALA 124 HA -0.48 0.00 0.29 -0.75 4.34 3.40 3kklB1 ALA 124 HB3 -0.95 0.01 0.03 -0.04 1.41 0.46 3kklB1 SER 125 H -0.17 0.52 -0.39 -0.55 8.46 7.87 3kklB1 SER 125 HA -0.03 -0.00 0.44 -0.75 4.49 4.13 3kklB1 SER 125 HB2 -0.07 0.11 0.19 -0.04 3.95 4.13 3kklB1 SER 125 HB3 -0.04 0.07 0.22 -0.04 3.93 4.14 3kklB1 LYS 126 H -0.03 0.57 -0.12 -0.55 8.42 8.28 3kklB1 LYS 126 HA 0.02 -0.02 0.43 -0.75 4.32 4.00 3kklB1 LYS 126 HB2 0.02 0.07 0.17 -0.04 1.87 2.09 3kklB1 LYS 126 HB3 0.03 -0.08 0.01 -0.04 1.79 1.70 3kklB1 LYS 126 HG2 0.01 -0.07 0.03 -0.04 1.46 1.38 3kklB1 LYS 126 HG3 -0.01 0.34 0.15 -0.04 1.46 1.90 3kklB1 LYS 126 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 3kklB1 LYS 126 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 3kklB1 LYS 126 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 3kklB1 LYS 126 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 3kklB1 ILE 127 H 0.03 0.53 -0.15 -0.55 8.25 8.10 3kklB1 ILE 127 HA 0.09 0.15 0.33 -0.75 4.18 4.00 3kklB1 ILE 127 HB 0.09 -0.00 -0.02 -0.04 1.89 1.93 3kklB1 ILE 127 HG12 0.21 0.27 -0.06 -0.04 1.49 1.88 3kklB1 ILE 127 HG13 0.12 -0.04 -0.08 -0.04 1.21 1.16 3kklB1 ILE 127 HG23 0.16 0.02 -0.40 -0.04 0.93 0.67 3kklB1 ILE 127 HD13 0.22 -0.06 -0.24 -0.04 0.88 0.76 3kklB1 TYR 128 H 0.14 0.47 -0.30 -0.55 8.29 8.05 3kklB1 TYR 128 HA -0.01 0.22 0.28 -0.75 4.56 4.30 3kklB1 TYR 128 HB2 -0.05 0.07 0.04 -0.04 3.06 3.07 3kklB1 TYR 128 HB3 -0.06 0.03 0.15 -0.04 2.98 3.07 3kklB1 TYR 128 HD2 -0.04 0.01 -0.04 -0.04 7.15 7.03 3kklB1 TYR 128 HE2 -0.06 -0.04 -0.09 -0.04 6.85 6.62 3kklB1 ALA 129 H 0.07 0.58 -0.01 -0.55 8.40 8.50 3kklB1 ALA 129 HA -0.10 -0.00 0.55 -0.75 4.34 4.04 3kklB1 ALA 129 HB3 0.00 -0.03 0.11 -0.04 1.41 1.45 3kklB1 ASN 130 H -0.00 0.30 -0.62 -0.55 8.53 7.67 3kklB1 ASN 130 HA -0.02 0.03 0.70 -0.75 4.76 4.70 3kklB1 ASN 130 HB2 0.03 0.23 0.15 -0.04 2.88 3.25 3kklB1 ASN 130 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 3kklB1 ASN 130 HD21 0.02 -0.19 -0.03 -0.04 7.03 6.79 3kklB1 ASN 130 HD22 0.02 0.32 0.05 -0.04 7.74 8.08 3kklB1 GLY 131 H -0.13 0.34 -0.49 -0.55 8.43 7.59 3kklB1 GLY 131 HA2 -0.16 -0.02 0.37 -0.51 4.01 3.69 3kklB1 GLY 131 HA3 -0.07 -0.02 0.58 -0.51 4.01 3.98 3kklB1 GLY 132 H -0.02 0.30 -0.02 -0.55 8.43 8.15 3kklB1 GLY 132 HA2 0.04 0.17 0.77 -0.51 4.01 4.48 3kklB1 GLY 132 HA3 0.08 -0.01 0.15 -0.51 4.01 3.72 3kklB1 VAL 133 H 0.11 0.56 0.33 -0.55 8.24 8.69 3kklB1 VAL 133 HA 0.16 0.27 1.00 -0.75 4.13 4.81 3kklB1 VAL 133 HB 0.11 -0.11 0.13 -0.04 2.12 2.20 3kklB1 VAL 133 HG13 0.09 -0.02 -0.24 -0.04 0.97 0.75 3kklB1 VAL 133 HG23 0.03 0.08 -0.10 -0.04 0.95 0.92 3kklB1 ILE 134 H 0.16 0.00 0.31 -0.55 8.25 8.16 3kklB1 ILE 134 HA 0.21 0.23 1.15 -0.75 4.18 5.01 3kklB1 ILE 134 HB 0.07 -0.05 -0.00 -0.04 1.89 1.87 3kklB1 ILE 134 HG12 -0.53 -0.07 -0.04 -0.04 1.49 0.82 3kklB1 ILE 134 HG13 -0.58 0.03 -0.01 -0.04 1.21 0.61 3kklB1 ILE 134 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 3kklB1 ILE 134 HD13 -0.17 -0.09 0.24 -0.04 0.88 0.82 3kklB1 ALA 135 H 0.18 0.95 0.45 -0.55 8.40 9.44 3kklB1 ALA 135 HA 0.04 0.49 1.08 -0.75 4.34 5.20 3kklB1 ALA 135 HB3 0.01 -0.04 -0.09 -0.04 1.41 1.25 3kklB1 ALA 136 H -0.11 0.46 0.27 -0.55 8.40 8.47 3kklB1 ALA 136 HA -0.27 0.20 0.77 -0.75 4.34 4.29 3kklB1 ALA 136 HB3 -0.15 -0.01 -0.24 -0.04 1.41 0.97 3kklB1 ILE 137 H -0.18 0.56 0.24 -0.55 8.25 8.33 3kklB1 ILE 137 HA -0.02 0.43 0.67 -0.75 4.18 4.50 3kklB1 ILE 137 HB 0.06 -0.07 -0.21 -0.04 1.89 1.62 3kklB1 ILE 137 HG12 -0.20 0.11 -0.15 -0.04 1.49 1.21 3kklB1 ILE 137 HG13 0.03 -0.10 0.06 -0.04 1.21 1.17 3kklB1 ILE 137 HG23 -0.03 -0.01 -0.29 -0.04 0.93 0.56 3kklB1 ILE 137 HD13 0.27 -0.03 -0.15 -0.04 0.88 0.93 3kklB1 CYS 138 H 0.04 0.45 -0.03 -0.55 8.50 8.41 3kklB1 CYS 138 HA -0.02 0.43 0.49 -0.75 4.58 4.72 3kklB1 CYS 138 HB2 0.04 -0.06 -0.25 -0.04 2.97 2.65 3kklB1 CYS 138 HB3 -0.00 -0.03 0.16 -0.04 2.97 3.05 3kklB1 HIS 139 H -0.04 -0.04 0.25 -0.55 8.41 8.04 3kklB1 HIS 139 HA 0.00 0.15 0.64 -0.75 4.63 4.66 3kklB1 HIS 139 HB2 -0.14 -0.12 0.06 -0.04 3.26 3.02 3kklB1 HIS 139 HB3 -0.08 0.08 0.04 -0.04 3.20 3.20 3kklB1 HIS 139 HD2 0.02 0.04 0.01 -0.04 6.97 6.99 3kklB1 HIS 139 HE1 -0.79 0.01 0.00 -0.04 7.75 6.93 3kklB1 GLY 140 H 0.02 0.56 -0.58 -0.55 8.43 7.89 3kklB1 GLY 140 HA2 0.35 0.02 0.05 -0.51 4.01 3.93 3kklB1 GLY 140 HA3 0.03 0.20 0.17 -0.51 4.01 3.91 3kklB1 PRO 141 HA -1.57 0.13 0.31 -0.51 4.44 2.80 3kklB1 PRO 141 HB2 -0.06 -0.05 -0.16 -0.04 2.28 1.96 3kklB1 PRO 141 HB3 -0.07 0.11 -0.01 -0.04 2.02 2.01 3kklB1 PRO 141 HG2 0.03 0.19 0.06 -0.04 2.03 2.28 3kklB1 PRO 141 HG3 -0.08 0.05 -0.11 -0.04 2.03 1.85 3kklB1 PRO 141 HD2 -0.04 0.07 -0.39 -0.04 3.68 3.29 3kklB1 PRO 141 HD3 -0.06 -0.08 -0.50 -0.04 3.65 2.97 3kklB1 LEU 142 H -0.04 0.52 -0.62 -0.55 8.37 7.69 3kklB1 LEU 142 HA -0.02 0.04 0.33 -0.75 4.35 3.94 3kklB1 LEU 142 HB2 0.15 0.05 -0.06 -0.04 1.64 1.73 3kklB1 LEU 142 HB3 0.05 0.02 -0.13 -0.04 1.64 1.55 3kklB1 LEU 142 HG 0.09 0.06 -0.03 -0.04 1.64 1.71 3kklB1 LEU 142 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.69 3kklB1 LEU 142 HD23 0.02 -0.03 -0.30 -0.04 0.89 0.53 3kklB1 LEU 143 H -0.13 0.48 -0.17 -0.55 8.37 8.00 3kklB1 LEU 143 HA -0.11 0.20 0.30 -0.75 4.35 3.99 3kklB1 LEU 143 HB2 -0.43 0.19 0.07 -0.04 1.64 1.43 3kklB1 LEU 143 HB3 -0.18 0.03 -0.36 -0.04 1.64 1.10 3kklB1 LEU 143 HG -1.13 -0.10 0.03 -0.04 1.64 0.39 3kklB1 LEU 143 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 3kklB1 LEU 143 HD23 -0.20 0.03 0.06 -0.04 0.89 0.74 3kklB1 PHE 144 H -0.22 0.37 -0.83 -0.55 8.34 7.11 3kklB1 PHE 144 HA -0.09 0.06 0.38 -0.75 4.62 4.22 3kklB1 PHE 144 HB2 -0.02 0.13 -0.05 -0.04 3.15 3.16 3kklB1 PHE 144 HB3 -0.06 -0.07 0.05 -0.04 3.06 2.94 3kklB1 PHE 144 HD2 -0.06 0.01 -0.18 -0.04 7.28 7.01 3kklB1 PHE 144 HE2 -0.05 0.00 -0.17 -0.04 7.38 7.12 3kklB1 PHE 144 HZ -0.06 0.05 -0.26 -0.04 7.32 7.01 3kklB1 ASP 145 H 0.04 0.39 -0.73 -0.55 8.40 7.55 3kklB1 ASP 145 HA 0.05 0.04 0.36 -0.75 4.63 4.33 3kklB1 ASP 145 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 3kklB1 ASP 145 HB3 0.01 0.08 0.18 -0.04 2.70 2.94 3kklB1 GLY 146 H 0.02 0.19 0.18 -0.55 8.43 8.28 3kklB1 GLY 146 HA2 0.00 0.00 0.28 -0.51 4.01 3.78 3kklB1 GLY 146 HA3 0.00 0.12 0.55 -0.51 4.01 4.17 3kklB1 LEU 147 H 0.02 0.21 -0.85 -0.55 8.37 7.21 3kklB1 LEU 147 HA -0.03 0.03 0.38 -0.75 4.35 3.97 3kklB1 LEU 147 HB2 0.01 0.22 0.01 -0.04 1.64 1.84 3kklB1 LEU 147 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 3kklB1 LEU 147 HG -0.12 -0.06 -0.34 -0.04 1.64 1.08 3kklB1 LEU 147 HD13 -0.12 -0.04 -0.03 -0.04 0.93 0.70 3kklB1 LEU 147 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 3kklB1 ILE 148 H -0.04 0.17 0.17 -0.55 8.25 8.01 3kklB1 ILE 148 HA -0.03 0.14 0.63 -0.75 4.18 4.17 3kklB1 ILE 148 HB -0.02 -0.05 0.04 -0.04 1.89 1.82 3kklB1 ILE 148 HG12 -0.01 0.03 -0.28 -0.04 1.49 1.18 3kklB1 ILE 148 HG13 -0.02 0.21 -0.30 -0.04 1.21 1.07 3kklB1 ILE 148 HG23 -0.01 -0.01 -0.40 -0.04 0.93 0.47 3kklB1 ILE 148 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 3kklB1 ASP 149 H -0.02 0.80 0.10 -0.55 8.40 8.74 3kklB1 ASP 149 HA 0.04 0.13 0.76 -0.75 4.63 4.80 3kklB1 ASP 149 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 3kklB1 ASP 149 HB3 0.02 0.08 0.13 -0.04 2.70 2.89 3kklB1 ILE 150 H 0.02 0.29 0.13 -0.55 8.25 8.14 3kklB1 ILE 150 HA 0.00 0.05 0.07 -0.75 4.18 3.55 3kklB1 ILE 150 HB 0.00 0.02 0.05 -0.04 1.89 1.93 3kklB1 ILE 150 HG12 0.02 0.04 0.01 -0.04 1.49 1.52 3kklB1 ILE 150 HG13 0.01 0.01 -0.06 -0.04 1.21 1.13 3kklB1 ILE 150 HG23 -0.00 0.03 -0.00 -0.04 0.93 0.91 3kklB1 ILE 150 HD13 0.00 0.01 -0.06 -0.04 0.88 0.80 3kklB1 LYS 151 H 0.02 0.05 -0.32 -0.55 8.42 7.62 3kklB1 LYS 151 HA -0.01 0.13 0.67 -0.75 4.32 4.36 3kklB1 LYS 151 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.86 3kklB1 LYS 151 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.74 3kklB1 LYS 151 HG2 -0.02 -0.00 0.09 -0.04 1.46 1.49 3kklB1 LYS 151 HG3 -0.03 -0.01 0.08 -0.04 1.46 1.47 3kklB1 LYS 151 HD2 -0.07 0.05 0.08 -0.04 1.69 1.71 3kklB1 LYS 151 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 3kklB1 LYS 151 HE2 -0.04 0.12 0.09 -0.04 2.99 3.12 3kklB1 LYS 151 HE3 -0.05 0.01 0.06 -0.04 2.99 2.97 3kklB1 THR 152 H 0.01 0.33 -0.05 -0.55 8.28 8.02 3kklB1 THR 152 HA -0.00 0.26 0.99 -0.75 4.39 4.89 3kklB1 THR 152 HB 0.00 0.01 0.10 -0.04 4.32 4.38 3kklB1 THR 152 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 3kklB1 THR 153 H 0.00 0.51 0.06 -0.55 8.28 8.31 3kklB1 THR 153 HA -0.00 -0.03 0.18 -0.75 4.39 3.78 3kklB1 THR 153 HB -0.00 -0.01 -0.22 -0.04 4.32 4.05 3kklB1 THR 153 HG23 -0.00 0.18 0.04 -0.04 1.22 1.40 3kklB1 ARG 154 H -0.00 0.01 -0.49 -0.55 8.46 7.43 3kklB1 ARG 154 HA -0.01 0.13 0.58 -0.75 4.34 4.29 3kklB1 ARG 154 HB2 -0.00 -0.03 -0.08 -0.04 1.90 1.75 3kklB1 ARG 154 HB3 -0.01 0.08 0.04 -0.04 1.80 1.86 3kklB1 ARG 154 HG2 -0.00 0.05 -0.08 -0.04 1.67 1.60 3kklB1 ARG 154 HG3 -0.00 -0.00 -0.02 -0.04 1.67 1.60 3kklB1 ARG 154 HD2 -0.00 0.03 -0.19 -0.04 3.22 3.01 3kklB1 ARG 154 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3kklB1 PRO 155 HA -0.03 0.19 0.53 -0.51 4.44 4.62 3kklB1 PRO 155 HB2 -0.03 0.04 0.12 -0.04 2.28 2.38 3kklB1 PRO 155 HB3 -0.02 0.01 0.15 -0.04 2.02 2.12 3kklB1 PRO 155 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 3kklB1 PRO 155 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 3kklB1 PRO 155 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 3kklB1 PRO 155 HD3 -0.01 0.13 0.21 -0.04 3.65 3.94 3kklB1 LEU 156 H -0.08 0.80 0.29 -0.55 8.37 8.83 3kklB1 LEU 156 HA -0.07 0.04 0.26 -0.75 4.35 3.83 3kklB1 LEU 156 HB2 -0.15 -0.03 -0.32 -0.04 1.64 1.10 3kklB1 LEU 156 HB3 -0.30 -0.01 -0.10 -0.04 1.64 1.19 3kklB1 LEU 156 HG -0.25 -0.02 -0.02 -0.04 1.64 1.31 3kklB1 LEU 156 HD13 -0.35 0.01 -0.16 -0.04 0.93 0.38 3kklB1 LEU 156 HD23 -0.91 0.01 -0.20 -0.04 0.89 -0.25 3kklB1 ILE 157 H -0.14 0.08 -0.26 -0.55 8.25 7.39 3kklB1 ILE 157 HA -0.21 0.15 0.55 -0.75 4.18 3.92 3kklB1 ILE 157 HB -0.14 -0.03 -0.02 -0.04 1.89 1.65 3kklB1 ILE 157 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.45 3kklB1 ILE 157 HG13 -0.01 0.11 -0.24 -0.04 1.21 1.03 3kklB1 ILE 157 HG23 -0.73 -0.01 -0.13 -0.04 0.93 0.02 3kklB1 ILE 157 HD13 0.18 -0.02 -0.23 -0.04 0.88 0.77 3kklB1 GLU 158 H -0.06 0.22 -0.51 -0.55 8.60 7.71 3kklB1 GLU 158 HA -0.02 0.08 0.26 -0.75 4.29 3.86 3kklB1 GLU 158 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.16 3kklB1 GLU 158 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 3kklB1 GLU 158 HG2 -0.01 -0.00 -0.10 -0.04 2.34 2.19 3kklB1 GLU 158 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.35 3kklB1 GLY 159 H -0.01 0.79 0.35 -0.55 8.43 9.02 3kklB1 GLY 159 HA2 -0.01 -0.07 0.39 -0.51 4.01 3.82 3kklB1 GLY 159 HA3 -0.01 0.02 0.54 -0.51 4.01 4.04 3kklB1 LYS 160 H -0.03 0.59 -0.19 -0.55 8.42 8.24 3kklB1 LYS 160 HA -0.02 0.10 0.69 -0.75 4.32 4.33 3kklB1 LYS 160 HB2 -0.07 0.05 -0.01 -0.04 1.87 1.80 3kklB1 LYS 160 HB3 -0.06 0.02 0.03 -0.04 1.79 1.74 3kklB1 LYS 160 HG2 -0.05 0.17 -0.27 -0.04 1.46 1.27 3kklB1 LYS 160 HG3 -0.11 -0.03 -0.01 -0.04 1.46 1.27 3kklB1 LYS 160 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 3kklB1 LYS 160 HD3 -0.01 0.01 -0.16 -0.04 1.68 1.47 3kklB1 LYS 160 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 3kklB1 LYS 160 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 3kklB1 ALA 161 H -0.02 0.15 0.20 -0.55 8.40 8.18 3kklB1 ALA 161 HA 0.00 0.24 0.94 -0.75 4.34 4.77 3kklB1 ALA 161 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.35 3kklB1 ILE 162 H 0.02 0.74 0.37 -0.55 8.25 8.83 3kklB1 ILE 162 HA 0.02 0.17 0.75 -0.75 4.18 4.37 3kklB1 ILE 162 HB 0.18 0.03 0.03 -0.04 1.89 2.09 3kklB1 ILE 162 HG12 0.13 0.06 -0.28 -0.04 1.49 1.37 3kklB1 ILE 162 HG13 0.24 -0.14 -0.27 -0.04 1.21 1.00 3kklB1 ILE 162 HG23 0.04 0.02 -0.32 -0.04 0.93 0.63 3kklB1 ILE 162 HD13 0.26 -0.00 -0.22 -0.04 0.88 0.88 3kklB1 THR 163 H 0.03 0.11 0.02 -0.55 8.28 7.90 3kklB1 THR 163 HA -0.17 0.18 0.59 -0.75 4.39 4.23 3kklB1 THR 163 HB -0.06 0.06 -0.08 -0.04 4.32 4.20 3kklB1 THR 163 HG23 -0.02 -0.02 -0.32 -0.04 1.22 0.81 3kklB1 GLY 164 H 0.21 0.33 0.10 -0.55 8.43 8.53 3kklB1 GLY 164 HA2 0.11 0.16 0.35 -0.51 4.01 4.12 3kklB1 GLY 164 HA3 0.17 0.06 0.44 -0.51 4.01 4.17 3kklB1 PHE 165 H 0.06 0.37 0.17 -0.55 8.34 8.39 3kklB1 PHE 165 HA -0.11 0.15 0.38 -0.75 4.62 4.28 3kklB1 PHE 165 HB2 -0.33 -0.05 0.20 -0.04 3.15 2.93 3kklB1 PHE 165 HB3 -0.62 -0.09 0.07 -0.04 3.06 2.38 3kklB1 PHE 165 HD2 -0.17 0.07 0.01 -0.04 7.28 7.14 3kklB1 PHE 165 HE2 -0.22 0.01 -0.12 -0.04 7.38 7.01 3kklB1 PHE 165 HZ -0.07 0.06 -0.06 -0.04 7.32 7.21 3kklB1 PRO 166 HA -0.19 0.10 0.50 -0.51 4.44 4.34 3kklB1 PRO 166 HB2 -0.15 -0.12 0.06 -0.04 2.28 2.03 3kklB1 PRO 166 HB3 0.04 0.18 0.11 -0.04 2.02 2.31 3kklB1 PRO 166 HG2 -0.58 -0.26 0.07 -0.04 2.03 1.21 3kklB1 PRO 166 HG3 -0.31 0.17 0.00 -0.04 2.03 1.85 3kklB1 PRO 166 HD2 -0.91 0.07 0.29 -0.04 3.68 3.09 3kklB1 PRO 166 HD3 -0.19 0.33 0.29 -0.04 3.65 4.03 3kklB1 LEU 167 H -0.16 0.19 0.17 -0.55 8.37 8.03 3kklB1 LEU 167 HA -0.04 0.10 0.45 -0.75 4.35 4.11 3kklB1 LEU 167 HB2 -0.08 -0.00 0.14 -0.04 1.64 1.66 3kklB1 LEU 167 HB3 -0.06 0.02 0.14 -0.04 1.64 1.69 3kklB1 LEU 167 HG -0.01 -0.04 -0.14 -0.04 1.64 1.41 3kklB1 LEU 167 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 3kklB1 LEU 167 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 3kklB1 GLU 168 H -0.11 0.15 -0.08 -0.55 8.60 8.01 3kklB1 GLU 168 HA -0.04 0.09 0.41 -0.75 4.29 3.99 3kklB1 GLU 168 HB2 -0.15 0.05 -0.08 -0.04 2.09 1.87 3kklB1 GLU 168 HB3 -0.06 0.11 0.07 -0.04 1.99 2.07 3kklB1 GLU 168 HG2 -0.05 0.06 0.07 -0.04 2.34 2.37 3kklB1 GLU 168 HG3 -0.11 -0.26 0.06 -0.04 2.34 1.98 3kklB1 GLY 169 H -0.46 0.25 -0.44 -0.55 8.43 7.23 3kklB1 GLY 169 HA2 -0.31 0.06 0.53 -0.51 4.01 3.78 3kklB1 GLY 169 HA3 -1.07 0.08 0.30 -0.51 4.01 2.81 3kklB1 GLU 170 H -0.06 0.44 -0.08 -0.55 8.60 8.35 3kklB1 GLU 170 HA 0.43 0.02 0.33 -0.75 4.29 4.32 3kklB1 GLU 170 HB2 0.14 0.12 0.07 -0.04 2.09 2.37 3kklB1 GLU 170 HB3 0.27 -0.06 -0.05 -0.04 1.99 2.11 3kklB1 GLU 170 HG2 0.22 0.11 0.04 -0.04 2.34 2.68 3kklB1 GLU 170 HG3 0.23 -0.00 -0.00 -0.04 2.34 2.52 3kklB1 ILE 171 H 0.05 0.37 -0.25 -0.55 8.25 7.87 3kklB1 ILE 171 HA 0.08 -0.05 0.51 -0.75 4.18 3.97 3kklB1 ILE 171 HB 0.04 0.10 0.16 -0.04 1.89 2.15 3kklB1 ILE 171 HG12 0.02 0.05 -0.02 -0.04 1.49 1.51 3kklB1 ILE 171 HG13 0.04 -0.09 -0.03 -0.04 1.21 1.09 3kklB1 ILE 171 HG23 0.04 0.01 -0.02 -0.04 0.93 0.93 3kklB1 ILE 171 HD13 0.00 0.12 -0.24 -0.04 0.88 0.73 3kklB1 ALA 172 H 0.13 0.39 -0.17 -0.55 8.40 8.21 3kklB1 ALA 172 HA 0.16 0.05 0.25 -0.75 4.34 4.04 3kklB1 ALA 172 HB3 0.37 0.02 0.15 -0.04 1.41 1.91 3kklB1 LEU 173 H 0.32 0.30 -0.24 -0.55 8.37 8.20 3kklB1 LEU 173 HA 0.23 0.09 0.49 -0.75 4.35 4.41 3kklB1 LEU 173 HB2 0.36 -0.05 0.05 -0.04 1.64 1.96 3kklB1 LEU 173 HB3 0.29 -0.02 0.06 -0.04 1.64 1.93 3kklB1 LEU 173 HG 0.78 0.17 0.08 -0.04 1.64 2.63 3kklB1 LEU 173 HD13 0.75 -0.05 -0.08 -0.04 0.93 1.51 3kklB1 LEU 173 HD23 0.46 -0.01 0.02 -0.04 0.89 1.31 3kklB1 GLY 174 H 0.15 0.28 -0.44 -0.55 8.43 7.89 3kklB1 GLY 174 HA2 0.08 0.04 0.36 -0.51 4.01 3.98 3kklB1 GLY 174 HA3 0.07 0.13 0.60 -0.51 4.01 4.31 3kklB1 VAL 175 H 0.15 0.44 0.13 -0.55 8.24 8.41 3kklB1 VAL 175 HA -0.01 0.28 0.90 -0.75 4.13 4.54 3kklB1 VAL 175 HB -0.13 -0.00 0.13 -0.04 2.12 2.08 3kklB1 VAL 175 HG13 0.21 0.03 -0.23 -0.04 0.97 0.93 3kklB1 VAL 175 HG23 0.30 -0.01 -0.06 -0.04 0.95 1.14 3kklB1 ASP 176 H 0.08 0.21 0.06 -0.55 8.40 8.21 3kklB1 ASP 176 HA 0.09 0.07 0.43 -0.75 4.63 4.47 3kklB1 ASP 176 HB2 0.05 0.04 -0.03 -0.04 2.71 2.72 3kklB1 ASP 176 HB3 0.08 -0.03 -0.27 -0.04 2.70 2.44 3kklB1 ASP 177 H 0.02 0.13 -0.14 -0.55 8.40 7.86 3kklB1 ASP 177 HA -0.00 0.11 0.63 -0.75 4.63 4.61 3kklB1 ASP 177 HB2 -0.01 0.06 0.00 -0.04 2.71 2.72 3kklB1 ASP 177 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 3kklB1 ILE 178 H -0.06 0.12 -0.37 -0.55 8.25 7.39 3kklB1 ILE 178 HA -0.09 0.09 0.39 -0.75 4.18 3.82 3kklB1 ILE 178 HB -0.32 0.13 0.13 -0.04 1.89 1.79 3kklB1 ILE 178 HG12 -0.54 0.10 0.10 -0.04 1.49 1.10 3kklB1 ILE 178 HG13 -0.21 0.04 0.08 -0.04 1.21 1.08 3kklB1 ILE 178 HG23 -0.45 -0.01 -0.07 -0.04 0.93 0.36 3kklB1 ILE 178 HD13 -0.12 -0.09 0.15 -0.04 0.88 0.79 3kklB1 LEU 179 H 0.02 0.21 -0.25 -0.55 8.37 7.81 3kklB1 LEU 179 HA 0.01 0.03 0.44 -0.75 4.35 4.07 3kklB1 LEU 179 HB2 0.03 0.18 0.11 -0.04 1.64 1.93 3kklB1 LEU 179 HB3 0.01 0.09 -0.15 -0.04 1.64 1.56 3kklB1 LEU 179 HG 0.14 -0.02 -0.01 -0.04 1.64 1.71 3kklB1 LEU 179 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.82 3kklB1 LEU 179 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.88 3kklB1 ARG 180 H -0.01 0.33 -0.15 -0.55 8.46 8.08 3kklB1 ARG 180 HA -0.02 0.13 0.57 -0.75 4.34 4.27 3kklB1 ARG 180 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 3kklB1 ARG 180 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.80 3kklB1 ARG 180 HG2 -0.01 0.08 0.23 -0.04 1.67 1.94 3kklB1 ARG 180 HG3 -0.01 0.03 -0.04 -0.04 1.67 1.61 3kklB1 ARG 180 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 3kklB1 ARG 180 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 3kklB1 SER 181 H -0.02 0.38 -0.19 -0.55 8.46 8.07 3kklB1 SER 181 HA -0.02 0.05 0.48 -0.75 4.49 4.26 3kklB1 SER 181 HB2 -0.03 0.05 0.11 -0.04 3.95 4.04 3kklB1 SER 181 HB3 -0.02 -0.03 -0.00 -0.04 3.93 3.84 3kklB1 ARG 182 H -0.03 0.37 -0.18 -0.55 8.46 8.06 3kklB1 ARG 182 HA -0.02 0.10 0.44 -0.75 4.34 4.11 3kklB1 ARG 182 HB2 -0.01 0.15 0.13 -0.04 1.90 2.12 3kklB1 ARG 182 HB3 -0.11 -0.06 -0.01 -0.04 1.80 1.58 3kklB1 ARG 182 HG2 0.12 -0.06 -0.01 -0.04 1.67 1.68 3kklB1 ARG 182 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 3kklB1 ARG 182 HD2 0.04 0.04 -0.04 -0.04 3.22 3.22 3kklB1 ARG 182 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 3kklB1 LYS 183 H -0.04 0.10 -0.69 -0.55 8.42 7.23 3kklB1 LYS 183 HA -0.05 0.04 0.30 -0.75 4.32 3.86 3kklB1 LYS 183 HB2 -0.05 0.07 0.07 -0.04 1.87 1.91 3kklB1 LYS 183 HB3 -0.04 -0.06 0.12 -0.04 1.79 1.76 3kklB1 LYS 183 HG2 -0.03 -0.00 -0.02 -0.04 1.46 1.37 3kklB1 LYS 183 HG3 -0.03 0.07 -0.33 -0.04 1.46 1.13 3kklB1 LYS 183 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.52 3kklB1 LYS 183 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 3kklB1 LYS 183 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.89 3kklB1 LYS 183 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 3kklB1 LEU 184 H -0.09 0.47 0.03 -0.55 8.37 8.24 3kklB1 LEU 184 HA -0.18 0.21 0.81 -0.75 4.35 4.44 3kklB1 LEU 184 HB2 -0.11 -0.11 0.03 -0.04 1.64 1.41 3kklB1 LEU 184 HB3 -0.26 -0.07 0.13 -0.04 1.64 1.40 3kklB1 LEU 184 HG -0.22 0.00 -0.23 -0.04 1.64 1.14 3kklB1 LEU 184 HD13 -0.22 -0.05 -0.10 -0.04 0.93 0.53 3kklB1 LEU 184 HD23 -0.76 0.05 -0.16 -0.04 0.89 -0.03 3kklB1 THR 185 H -0.11 0.15 0.16 -0.55 8.28 7.93 3kklB1 THR 185 HA -0.04 0.20 0.69 -0.75 4.39 4.49 3kklB1 THR 185 HB -0.05 0.12 -0.08 -0.04 4.32 4.27 3kklB1 THR 185 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.03 3kklB1 THR 186 H -0.04 0.17 0.16 -0.55 8.28 8.03 3kklB1 THR 186 HA 0.03 0.29 0.95 -0.75 4.39 4.90 3kklB1 THR 186 HB -0.10 -0.11 0.10 -0.04 4.32 4.16 3kklB1 THR 186 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.09 3kklB1 VAL 187 H -0.05 0.24 0.07 -0.55 8.24 7.95 3kklB1 VAL 187 HA -0.03 0.16 0.25 -0.75 4.13 3.75 3kklB1 VAL 187 HB -0.17 0.03 -0.10 -0.04 2.12 1.84 3kklB1 VAL 187 HG13 0.08 0.05 -0.39 -0.04 0.97 0.66 3kklB1 VAL 187 HG23 0.03 0.01 -0.05 -0.04 0.95 0.89 3kklB1 GLU 188 H -0.46 0.04 -0.17 -0.55 8.60 7.46 3kklB1 GLU 188 HA -0.35 0.15 0.41 -0.75 4.29 3.74 3kklB1 GLU 188 HB2 -0.18 0.11 -0.05 -0.04 2.09 1.93 3kklB1 GLU 188 HB3 -0.74 0.07 0.01 -0.04 1.99 1.29 3kklB1 GLU 188 HG2 -0.23 -0.15 0.01 -0.04 2.34 1.93 3kklB1 GLU 188 HG3 -0.18 0.08 0.01 -0.04 2.34 2.21 3kklB1 ARG 189 H -0.11 -0.02 -0.33 -0.55 8.46 7.45 3kklB1 ARG 189 HA -0.03 0.09 0.34 -0.75 4.34 3.98 3kklB1 ARG 189 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 3kklB1 ARG 189 HB3 -0.04 -0.01 0.14 -0.04 1.80 1.84 3kklB1 ARG 189 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.58 3kklB1 ARG 189 HG3 -0.02 0.05 -0.19 -0.04 1.67 1.47 3kklB1 ARG 189 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.21 3kklB1 ARG 189 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 3kklB1 VAL 190 H -0.03 0.42 -0.20 -0.55 8.24 7.88 3kklB1 VAL 190 HA 0.01 0.04 0.38 -0.75 4.13 3.81 3kklB1 VAL 190 HB 0.01 -0.01 0.02 -0.04 2.12 2.10 3kklB1 VAL 190 HG13 0.07 0.02 -0.25 -0.04 0.97 0.77 3kklB1 VAL 190 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.86 3kklB1 ALA 191 H 0.02 0.67 -0.21 -0.55 8.40 8.33 3kklB1 ALA 191 HA 0.08 0.03 0.23 -0.75 4.34 3.93 3kklB1 ALA 191 HB3 0.12 0.01 -0.13 -0.04 1.41 1.37 3kklB1 ASN 192 H 0.01 0.54 -0.11 -0.55 8.53 8.43 3kklB1 ASN 192 HA 0.02 0.11 0.24 -0.75 4.76 4.38 3kklB1 ASN 192 HB2 0.00 0.01 0.14 -0.04 2.88 3.00 3kklB1 ASN 192 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 3kklB1 ASN 192 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.87 3kklB1 ASN 192 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.58 3kklB1 LYS 193 H 0.01 0.59 -0.20 -0.55 8.42 8.27 3kklB1 LYS 193 HA 0.00 -0.02 0.29 -0.75 4.32 3.84 3kklB1 LYS 193 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 3kklB1 LYS 193 HB3 0.01 0.06 0.13 -0.04 1.79 1.94 3kklB1 LYS 193 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 3kklB1 LYS 193 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 3kklB1 LYS 193 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 3kklB1 LYS 193 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 3kklB1 LYS 193 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 3kklB1 LYS 193 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3kklB1 ASN 194 H 0.02 0.45 -0.49 -0.55 8.53 7.97 3kklB1 ASN 194 HA 0.00 0.14 0.71 -0.75 4.76 4.86 3kklB1 ASN 194 HB2 0.03 0.13 0.02 -0.04 2.88 3.02 3kklB1 ASN 194 HB3 0.00 -0.12 0.14 -0.04 2.79 2.77 3kklB1 ASN 194 HD21 0.03 -0.16 -0.01 -0.04 7.03 6.85 3kklB1 ASN 194 HD22 0.04 0.61 0.06 -0.04 7.74 8.40 3kklB1 GLY 195 H 0.01 0.46 -0.22 -0.55 8.43 8.13 3kklB1 GLY 195 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 3kklB1 GLY 195 HA3 -0.00 -0.01 0.43 -0.51 4.01 3.92 3kklB1 ALA 196 H 0.02 0.56 -0.12 -0.55 8.40 8.32 3kklB1 ALA 196 HA 0.01 0.17 0.89 -0.75 4.34 4.65 3kklB1 ALA 196 HB3 0.03 0.00 -0.14 -0.04 1.41 1.26 3kklB1 LYS 197 H 0.02 0.81 0.26 -0.55 8.42 8.96 3kklB1 LYS 197 HA 0.06 0.07 0.84 -0.75 4.32 4.53 3kklB1 LYS 197 HB2 0.02 0.03 -0.04 -0.04 1.87 1.84 3kklB1 LYS 197 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 3kklB1 LYS 197 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 3kklB1 LYS 197 HG3 0.01 0.05 -0.27 -0.04 1.46 1.21 3kklB1 LYS 197 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3kklB1 LYS 197 HD3 0.03 -0.00 0.04 -0.04 1.68 1.71 3kklB1 LYS 197 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3kklB1 LYS 197 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 3kklB1 TYR 198 H 0.16 0.16 0.05 -0.55 8.29 8.11 3kklB1 TYR 198 HA 0.03 0.28 0.77 -0.75 4.56 4.89 3kklB1 TYR 198 HB2 0.02 0.02 -0.06 -0.04 3.06 3.00 3kklB1 TYR 198 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 3kklB1 TYR 198 HD2 0.01 0.06 -0.32 -0.04 7.15 6.86 3kklB1 TYR 198 HE2 -0.02 -0.06 -0.31 -0.04 6.85 6.42 3kklB1 LEU 199 H -0.57 0.66 0.29 -0.55 8.37 8.21 3kklB1 LEU 199 HA -0.22 0.11 0.91 -0.75 4.35 4.40 3kklB1 LEU 199 HB2 -0.09 -0.00 -0.04 -0.04 1.64 1.46 3kklB1 LEU 199 HB3 -0.03 0.01 -0.05 -0.04 1.64 1.52 3kklB1 LEU 199 HG -0.06 0.01 -0.46 -0.04 1.64 1.09 3kklB1 LEU 199 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 3kklB1 LEU 199 HD23 -0.03 0.03 -0.11 -0.04 0.89 0.73 3kklB1 ALA 200 H -0.22 0.15 0.10 -0.55 8.40 7.88 3kklB1 ALA 200 HA -0.30 0.09 0.57 -0.75 4.34 3.95 3kklB1 ALA 200 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.35 3kklB1 PRO 201 HA -1.15 0.09 0.47 -0.51 4.44 3.34 3kklB1 PRO 201 HB2 -0.26 0.11 -0.01 -0.04 2.28 2.09 3kklB1 PRO 201 HB3 -0.26 0.00 0.03 -0.04 2.02 1.76 3kklB1 PRO 201 HG2 -0.22 -0.06 -0.32 -0.04 2.03 1.39 3kklB1 PRO 201 HG3 -0.14 0.04 -0.00 -0.04 2.03 1.88 3kklB1 PRO 201 HD2 -0.11 -0.01 0.20 -0.04 3.68 3.73 3kklB1 PRO 201 HD3 -0.06 0.19 0.20 -0.04 3.65 3.94 3kklB1 ILE 202 H -0.41 0.10 0.11 -0.55 8.25 7.50 3kklB1 ILE 202 HA -0.27 0.14 0.43 -0.75 4.18 3.72 3kklB1 ILE 202 HB -0.50 -0.09 0.14 -0.04 1.89 1.39 3kklB1 ILE 202 HG12 -0.19 0.04 0.03 -0.04 1.49 1.33 3kklB1 ILE 202 HG13 -0.25 -0.01 0.05 -0.04 1.21 0.96 3kklB1 ILE 202 HG23 -0.46 0.01 -0.07 -0.04 0.93 0.36 3kklB1 ILE 202 HD13 -0.12 0.01 0.02 -0.04 0.88 0.74 3kklB1 HIS 203 H -0.31 0.06 0.00 -0.55 8.41 7.62 3kklB1 HIS 203 HA -0.09 0.27 0.77 -0.75 4.63 4.83 3kklB1 HIS 203 HB2 0.06 -0.11 -0.09 -0.04 3.26 3.09 3kklB1 HIS 203 HB3 0.11 0.02 0.04 -0.04 3.20 3.33 3kklB1 HIS 203 HD2 0.02 0.09 -0.08 -0.04 6.97 6.96 3kklB1 HIS 203 HE1 0.03 0.04 -0.04 -0.04 7.75 7.74 3kklB1 PRO 204 HA -0.48 0.12 0.23 -0.51 4.44 3.80 3kklB1 PRO 204 HB2 -2.26 0.06 0.06 -0.04 2.28 0.10 3kklB1 PRO 204 HB3 -1.16 -0.05 0.13 -0.04 2.02 0.90 3kklB1 PRO 204 HG2 -0.29 0.12 -0.08 -0.04 2.03 1.74 3kklB1 PRO 204 HG3 -0.37 -0.02 -0.10 -0.04 2.03 1.50 3kklB1 PRO 204 HD2 -0.08 0.13 0.16 -0.04 3.68 3.85 3kklB1 PRO 204 HD3 -0.05 0.26 0.18 -0.04 3.65 3.99 3kklB1 TRP 205 H -0.34 0.12 -0.26 -0.55 7.97 6.95 3kklB1 TRP 205 HA 0.21 0.08 0.61 -0.75 4.62 4.77 3kklB1 TRP 205 HB2 0.11 0.06 0.02 -0.04 3.23 3.37 3kklB1 TRP 205 HB3 0.14 -0.03 0.11 -0.04 3.23 3.41 3kklB1 TRP 205 HD1 0.07 0.04 -0.00 -0.04 7.22 7.29 3kklB1 TRP 205 HE1 0.08 0.07 0.02 -0.04 10.20 10.33 3kklB1 TRP 205 HE3 0.25 -0.06 -0.04 -0.04 7.59 7.70 3kklB1 TRP 205 HZ2 0.17 0.07 0.00 -0.04 7.44 7.64 3kklB1 TRP 205 HZ3 0.25 -0.06 -0.01 -0.04 7.13 7.28 3kklB1 TRP 205 HH2 0.38 0.04 -0.00 -0.04 7.19 7.57 3kklB1 ASP 206 H 0.07 0.41 -0.35 -0.55 8.40 7.97 3kklB1 ASP 206 HA 0.19 0.07 0.23 -0.75 4.63 4.36 3kklB1 ASP 206 HB2 0.00 0.04 -0.01 -0.04 2.71 2.71 3kklB1 ASP 206 HB3 0.09 0.13 -0.10 -0.04 2.70 2.78 3kklB1 ASP 207 H 0.14 0.16 0.12 -0.55 8.40 8.28 3kklB1 ASP 207 HA 0.15 -0.06 0.39 -0.75 4.63 4.35 3kklB1 ASP 207 HB2 0.12 0.08 0.13 -0.04 2.71 3.00 3kklB1 ASP 207 HB3 0.12 0.00 0.19 -0.04 2.70 2.97 3kklB1 TYR 208 H 0.16 0.08 0.16 -0.55 8.29 8.15 3kklB1 TYR 208 HA 0.01 0.23 0.91 -0.75 4.56 4.96 3kklB1 TYR 208 HB2 0.00 -0.04 -0.40 -0.04 3.06 2.58 3kklB1 TYR 208 HB3 -0.00 -0.08 -0.00 -0.04 2.98 2.86 3kklB1 TYR 208 HD2 -0.04 -0.01 -0.07 -0.04 7.15 6.98 3kklB1 TYR 208 HE2 -0.10 0.08 -0.24 -0.04 6.85 6.55 3kklB1 SER 209 H -0.45 0.39 0.22 -0.55 8.46 8.08 3kklB1 SER 209 HA -0.17 0.14 1.05 -0.75 4.49 4.77 3kklB1 SER 209 HB2 -0.08 0.17 -0.02 -0.04 3.95 3.98 3kklB1 SER 209 HB3 -0.04 -0.13 -0.26 -0.04 3.93 3.46 3kklB1 ILE 210 H -0.12 0.68 0.41 -0.55 8.25 8.67 3kklB1 ILE 210 HA -0.16 0.16 0.99 -0.75 4.18 4.41 3kklB1 ILE 210 HB -0.11 -0.09 -0.04 -0.04 1.89 1.61 3kklB1 ILE 210 HG12 -0.24 0.07 -0.17 -0.04 1.49 1.11 3kklB1 ILE 210 HG13 -0.45 -0.16 -0.80 -0.04 1.21 -0.23 3kklB1 ILE 210 HG23 -0.07 0.02 -0.36 -0.04 0.93 0.48 3kklB1 ILE 210 HD13 -0.12 -0.01 -0.35 -0.04 0.88 0.35 3kklB1 THR 211 H -0.07 0.21 0.15 -0.55 8.28 8.02 3kklB1 THR 211 HA -0.03 0.21 0.85 -0.75 4.39 4.67 3kklB1 THR 211 HB -0.03 -0.06 0.15 -0.04 4.32 4.34 3kklB1 THR 211 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.01 3kklB1 ASP 212 H -0.02 0.81 0.01 -0.55 8.40 8.66 3kklB1 ASP 212 HA -0.02 0.10 0.80 -0.75 4.63 4.76 3kklB1 ASP 212 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.71 3kklB1 ASP 212 HB3 -0.03 0.12 0.29 -0.04 2.70 3.04 3kklB1 GLY 213 H -0.00 0.16 -0.06 -0.55 8.43 7.98 3kklB1 GLY 213 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 3kklB1 GLY 213 HA3 0.02 0.04 0.49 -0.51 4.01 4.05 3kklB1 LYS 214 H 0.08 0.16 0.23 -0.55 8.42 8.34 3kklB1 LYS 214 HA 0.05 0.20 0.67 -0.75 4.32 4.48 3kklB1 LYS 214 HB2 0.22 -0.05 0.08 -0.04 1.87 2.08 3kklB1 LYS 214 HB3 0.13 0.11 0.21 -0.04 1.79 2.20 3kklB1 LYS 214 HG2 -0.02 -0.16 -0.04 -0.04 1.46 1.20 3kklB1 LYS 214 HG3 -0.11 0.05 -0.00 -0.04 1.46 1.35 3kklB1 LYS 214 HD2 -0.00 0.05 -0.20 -0.04 1.69 1.50 3kklB1 LYS 214 HD3 0.00 0.07 -0.15 -0.04 1.68 1.57 3kklB1 LYS 214 HE2 -0.02 -0.07 0.04 -0.04 2.99 2.89 3kklB1 LYS 214 HE3 -0.05 -0.13 0.01 -0.04 2.99 2.79 3kklB1 LEU 215 H 0.05 0.44 -0.11 -0.55 8.37 8.20 3kklB1 LEU 215 HA -0.04 0.29 1.11 -0.75 4.35 4.96 3kklB1 LEU 215 HB2 -0.16 -0.01 0.07 -0.04 1.64 1.50 3kklB1 LEU 215 HB3 -0.07 0.09 0.23 -0.04 1.64 1.85 3kklB1 LEU 215 HG -0.12 -0.05 -0.37 -0.04 1.64 1.07 3kklB1 LEU 215 HD13 -0.53 0.03 -0.06 -0.04 0.93 0.32 3kklB1 LEU 215 HD23 -0.29 -0.00 -0.10 -0.04 0.89 0.46 3kklB1 VAL 216 H 0.02 0.76 0.33 -0.55 8.24 8.80 3kklB1 VAL 216 HA -0.01 0.27 0.84 -0.75 4.13 4.47 3kklB1 VAL 216 HB 0.03 0.01 0.02 -0.04 2.12 2.13 3kklB1 VAL 216 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 3kklB1 VAL 216 HG23 0.01 0.01 -0.37 -0.04 0.95 0.56 3kklB1 THR 217 H -0.03 0.50 0.44 -0.55 8.28 8.65 3kklB1 THR 217 HA 0.01 0.22 1.15 -0.75 4.39 5.00 3kklB1 THR 217 HB 0.07 0.09 0.04 -0.04 4.32 4.48 3kklB1 THR 217 HG23 0.23 0.01 -0.15 -0.04 1.22 1.27 3kklB1 GLY 218 H -0.01 0.70 0.49 -0.55 8.43 9.06 3kklB1 GLY 218 HA2 -0.01 0.26 0.90 -0.51 4.01 4.65 3kklB1 GLY 218 HA3 0.02 -0.03 0.41 -0.51 4.01 3.90 3kklB1 VAL 219 H 0.11 0.27 0.32 -0.55 8.24 8.39 3kklB1 VAL 219 HA 0.13 0.03 0.17 -0.75 4.13 3.71 3kklB1 VAL 219 HB 0.16 0.05 0.22 -0.04 2.12 2.51 3kklB1 VAL 219 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 3kklB1 VAL 219 HG23 0.20 0.04 -0.02 -0.04 0.95 1.13 3kklB1 ASN 220 H 0.13 0.23 0.15 -0.55 8.53 8.50 3kklB1 ASN 220 HA 0.11 0.09 0.81 -0.75 4.76 5.01 3kklB1 ASN 220 HB2 0.30 -0.20 0.16 -0.04 2.88 3.10 3kklB1 ASN 220 HB3 0.31 0.23 -0.11 -0.04 2.79 3.18 3kklB1 ASN 220 HD21 0.17 0.50 -0.28 -0.04 7.03 7.38 3kklB1 ASN 220 HD22 0.16 0.56 0.17 -0.04 7.74 8.59 3kklB1 ALA 221 H 0.24 0.21 0.17 -0.55 8.40 8.47 3kklB1 ALA 221 HA 0.06 0.12 0.46 -0.75 4.34 4.22 3kklB1 ALA 221 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 3kklB1 ASN 222 H 0.21 0.12 -0.02 -0.55 8.53 8.29 3kklB1 ASN 222 HA 0.11 0.12 0.59 -0.75 4.76 4.84 3kklB1 ASN 222 HB2 0.23 0.04 -0.12 -0.04 2.88 2.99 3kklB1 ASN 222 HB3 0.16 0.02 -0.05 -0.04 2.79 2.88 3kklB1 ASN 222 HD21 0.21 -0.04 0.05 -0.04 7.03 7.21 3kklB1 ASN 222 HD22 0.31 0.52 0.15 -0.04 7.74 8.68 3kklB1 SER 223 H 0.14 0.24 -0.65 -0.55 8.46 7.63 3kklB1 SER 223 HA 0.11 0.19 0.74 -0.75 4.49 4.78 3kklB1 SER 223 HB2 0.10 0.04 0.06 -0.04 3.95 4.11 3kklB1 SER 223 HB3 0.08 0.15 0.11 -0.04 3.93 4.23 3kklB1 SER 224 H 0.11 0.45 -0.25 -0.55 8.46 8.22 3kklB1 SER 224 HA 0.19 0.06 0.08 -0.75 4.49 4.07 3kklB1 SER 224 HB2 0.10 -0.09 0.18 -0.04 3.95 4.10 3kklB1 SER 224 HB3 0.07 0.02 0.12 -0.04 3.93 4.10 3kklB1 TYR 225 H 0.17 0.12 -0.10 -0.55 8.29 7.94 3kklB1 TYR 225 HA -0.07 0.16 0.43 -0.75 4.56 4.32 3kklB1 TYR 225 HB2 -0.02 0.02 0.05 -0.04 3.06 3.07 3kklB1 TYR 225 HB3 -0.00 -0.02 0.02 -0.04 2.98 2.94 3kklB1 TYR 225 HD2 -0.03 -0.01 -0.09 -0.04 7.15 6.99 3kklB1 TYR 225 HE2 0.00 0.05 -0.07 -0.04 6.85 6.79 3kklB1 SER 226 H 0.09 0.06 -0.44 -0.55 8.46 7.63 3kklB1 SER 226 HA -0.21 0.09 0.09 -0.75 4.49 3.71 3kklB1 SER 226 HB2 0.04 -0.02 -0.04 -0.04 3.95 3.89 3kklB1 SER 226 HB3 -0.02 0.05 -0.12 -0.04 3.93 3.80 3kklB1 THR 227 H 0.00 0.35 -0.47 -0.55 8.28 7.61 3kklB1 THR 227 HA -0.03 0.07 0.16 -0.75 4.39 3.84 3kklB1 THR 227 HB 0.18 0.01 -0.07 -0.04 4.32 4.40 3kklB1 THR 227 HG23 -0.03 0.01 -0.34 -0.04 1.22 0.82 3kklB1 THR 228 H -0.09 0.52 -0.19 -0.55 8.28 7.97 3kklB1 THR 228 HA -0.19 0.06 0.45 -0.75 4.39 3.95 3kklB1 THR 228 HB -0.94 -0.04 -0.01 -0.04 4.32 3.29 3kklB1 THR 228 HG23 -0.33 -0.03 0.06 -0.04 1.22 0.89 3kklB1 ILE 229 H -0.46 0.57 -0.17 -0.55 8.25 7.65 3kklB1 ILE 229 HA -0.40 0.05 0.37 -0.75 4.18 3.45 3kklB1 ILE 229 HB -0.34 0.06 0.05 -0.04 1.89 1.62 3kklB1 ILE 229 HG12 -1.07 0.14 -0.02 -0.04 1.49 0.50 3kklB1 ILE 229 HG13 -0.74 -0.07 -0.08 -0.04 1.21 0.27 3kklB1 ILE 229 HG23 -0.14 -0.00 -0.14 -0.04 0.93 0.60 3kklB1 ILE 229 HD13 -0.30 0.00 -0.07 -0.04 0.88 0.47 3kklB1 ARG 230 H -0.15 0.47 -0.24 -0.55 8.46 7.99 3kklB1 ARG 230 HA -0.06 0.00 0.30 -0.75 4.34 3.83 3kklB1 ARG 230 HB2 -0.05 0.06 0.01 -0.04 1.90 1.88 3kklB1 ARG 230 HB3 -0.04 -0.01 -0.08 -0.04 1.80 1.62 3kklB1 ARG 230 HG2 -0.06 -0.04 -0.08 -0.04 1.67 1.46 3kklB1 ARG 230 HG3 -0.08 0.24 -0.00 -0.04 1.67 1.79 3kklB1 ARG 230 HD2 -0.07 -0.05 -0.27 -0.04 3.22 2.79 3kklB1 ARG 230 HD3 -0.06 0.02 -0.48 -0.04 3.22 2.65 3kklB1 ALA 231 H -0.09 0.44 -0.37 -0.55 8.40 7.83 3kklB1 ALA 231 HA 0.01 0.05 0.30 -0.75 4.34 3.95 3kklB1 ALA 231 HB3 0.09 -0.01 -0.05 -0.04 1.41 1.40 3kklB1 ILE 232 H -0.20 0.47 -0.16 -0.55 8.25 7.81 3kklB1 ILE 232 HA -0.07 0.04 0.33 -0.75 4.18 3.73 3kklB1 ILE 232 HB -0.21 0.02 0.13 -0.04 1.89 1.78 3kklB1 ILE 232 HG12 -0.59 -0.01 -0.05 -0.04 1.49 0.79 3kklB1 ILE 232 HG13 -0.50 0.18 0.02 -0.04 1.21 0.87 3kklB1 ILE 232 HG23 0.23 -0.00 -0.10 -0.04 0.93 1.01 3kklB1 ILE 232 HD13 -0.66 -0.04 -0.17 -0.04 0.88 -0.04 3kklB1 ASN 233 H -0.04 0.58 -0.11 -0.55 8.53 8.41 3kklB1 ASN 233 HA 0.24 -0.00 0.29 -0.75 4.76 4.52 3kklB1 ASN 233 HB2 0.00 0.04 0.09 -0.04 2.88 2.97 3kklB1 ASN 233 HB3 0.06 -0.02 -0.02 -0.04 2.79 2.77 3kklB1 ASN 233 HD21 -0.01 -0.09 -0.07 -0.04 7.03 6.82 3kklB1 ASN 233 HD22 -0.02 -0.03 -0.13 -0.04 7.74 7.51 3kklB1 ALA 234 H -0.00 0.50 -0.32 -0.55 8.40 8.04 3kklB1 ALA 234 HA 0.02 -0.04 0.11 -0.75 4.34 3.68 3kklB1 ALA 234 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 3kklB1 LEU 235 H -0.09 0.39 -0.46 -0.55 8.37 7.67 3kklB1 LEU 235 HA -0.10 0.07 0.50 -0.75 4.35 4.07 3kklB1 LEU 235 HB2 -0.52 0.30 0.13 -0.04 1.64 1.52 3kklB1 LEU 235 HB3 -0.53 -0.08 -0.04 -0.04 1.64 0.94 3kklB1 LEU 235 HG -0.03 0.10 0.06 -0.04 1.64 1.73 3kklB1 LEU 235 HD13 0.12 -0.04 -0.01 -0.04 0.93 0.96 3kklB1 LEU 235 HD23 -0.01 0.04 0.12 -0.04 0.89 0.99 3kklB1 TYR 236 H -0.09 0.50 -0.21 -0.55 8.29 7.94 3kklB1 TYR 236 HA 0.03 0.06 0.70 -0.75 4.56 4.60 3kklB1 TYR 236 HB2 0.03 0.07 0.24 -0.04 3.06 3.35 3kklB1 TYR 236 HB3 0.02 -0.09 0.14 -0.04 2.98 3.01 3kklB1 TYR 236 HD2 0.04 0.01 0.01 -0.04 7.15 7.18 3kklB1 TYR 236 HE2 0.08 -0.04 -0.06 -0.04 6.85 6.80 3kklB1 SER 237 H 0.03 0.30 -0.32 -0.55 8.46 7.93 3kklB1 SER 237 HA 0.05 0.05 0.41 -0.75 4.49 4.24 3kklB1 SER 237 HB2 0.04 0.03 -0.15 -0.04 3.95 3.83 3kklB1 SER 237 HB3 0.02 0.45 -0.14 -0.04 3.93 4.21