============================================================================= 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 11 0.840 30.145 15.349 30.495 -99.200 -91.000 HIS 12 0.900 32.357 7.197 28.761 -99.200 -91.000 PHE 15 1.000 34.751 15.912 37.356 -99.200 -91.000 TYR 16 0.840 37.712 12.325 37.369 -99.200 -91.000 PHE 25 1.000 32.230 6.538 41.738 -99.200 -91.000 PHE 33 1.000 19.392 -5.737 37.884 -99.200 -91.000 PHE 36 1.000 15.534 -0.563 43.474 -99.200 -91.000 HIS 39 0.900 14.818 -6.356 49.638 -99.200 -91.000 PHE 41 1.000 10.428 -3.120 44.187 -99.200 -91.000 PHE 45 1.000 20.355 -0.679 34.975 -99.200 -91.000 PHE 52 1.000 25.682 2.592 30.088 -99.200 -91.000 TRP 54 1.040 31.215 0.997 31.733 -99.200 -91.000 TRP6 54 1.020 29.432 0.338 33.153 -99.200 -91.000 HIS 57 0.900 39.716 8.871 38.133 -99.200 -91.000 TYR 58 0.840 35.322 -0.893 36.196 -99.200 -91.000 PHE 59 1.000 24.129 -4.840 36.113 -99.200 -91.000 TYR 77 0.840 9.589 1.860 34.958 -99.200 -91.000 PHE 80 1.000 14.399 8.514 38.222 -99.200 -91.000 PHE 81 1.000 19.382 3.875 43.755 -99.200 -91.000 HIS 86 0.900 33.068 12.332 40.735 -99.200 -91.000 PHE 90 1.000 30.767 17.752 33.235 -99.200 -91.000 TYR 92 0.840 21.535 11.953 36.987 -99.200 -91.000 TYR 106 0.840 7.507 12.631 45.567 -99.200 -91.000 HIS 117 0.900 28.814 13.931 42.344 -99.200 -91.000 PHE 122 1.000 16.601 14.443 44.279 -99.200 -91.000 PHE 143 1.000 31.444 12.654 46.834 -99.200 -91.000 TYR 176 0.840 24.475 17.949 51.808 -99.200 -91.000 HIS 181 0.900 34.468 9.716 58.818 -99.200 -91.000 TRP 183 1.040 34.759 8.342 49.728 -99.200 -91.000 TRP6 183 1.020 36.066 10.322 49.822 -99.200 -91.000 TYR 186 0.840 24.081 10.616 56.977 -99.200 -91.000 TYR 203 0.840 21.527 -3.666 51.748 -99.200 -91.000 TYR 214 0.840 6.117 -2.351 50.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kklA1 PRO 3 HA -0.07 -0.04 0.19 -0.51 4.44 4.01 3kklA1 PRO 3 HB2 -0.12 -0.05 0.23 -0.04 2.28 2.29 3kklA1 PRO 3 HB3 -0.07 -0.02 0.10 -0.04 2.02 1.99 3kklA1 PRO 3 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 3kklA1 PRO 3 HG3 -0.05 -0.02 0.05 -0.04 2.03 1.97 3kklA1 PRO 3 HD2 -0.06 -0.01 -0.03 -0.04 3.68 3.54 3kklA1 PRO 3 HD3 -0.05 -0.04 0.02 -0.04 3.65 3.55 3kklA1 LYS 4 H -0.19 0.21 0.19 -0.55 8.42 8.08 3kklA1 LYS 4 HA -0.17 0.19 0.88 -0.75 4.32 4.47 3kklA1 LYS 4 HB2 -1.01 0.04 0.15 -0.04 1.87 1.01 3kklA1 LYS 4 HB3 -0.76 0.02 0.04 -0.04 1.79 1.04 3kklA1 LYS 4 HG2 -0.22 0.03 -0.11 -0.04 1.46 1.12 3kklA1 LYS 4 HG3 -0.26 -0.05 0.09 -0.04 1.46 1.20 3kklA1 LYS 4 HD2 -0.60 0.00 -0.02 -0.04 1.69 1.03 3kklA1 LYS 4 HD3 -0.13 -0.03 -0.00 -0.04 1.68 1.48 3kklA1 LYS 4 HE2 -0.16 -0.09 0.10 -0.04 2.99 2.80 3kklA1 LYS 4 HE3 -0.47 0.18 0.01 -0.04 2.99 2.68 3kklA1 ARG 5 H 0.02 0.22 0.24 -0.55 8.46 8.38 3kklA1 ARG 5 HA 0.08 0.27 1.02 -0.75 4.34 4.96 3kklA1 ARG 5 HB2 -0.13 -0.05 0.13 -0.04 1.90 1.82 3kklA1 ARG 5 HB3 -0.05 0.04 0.01 -0.04 1.80 1.76 3kklA1 ARG 5 HG2 -0.10 -0.10 -0.37 -0.04 1.67 1.07 3kklA1 ARG 5 HG3 -0.14 0.19 -0.02 -0.04 1.67 1.66 3kklA1 ARG 5 HD2 -0.18 -0.03 -0.03 -0.04 3.22 2.93 3kklA1 ARG 5 HD3 -0.46 0.09 -0.03 -0.04 3.22 2.78 3kklA1 ALA 6 H 0.06 0.42 0.20 -0.55 8.40 8.53 3kklA1 ALA 6 HA -0.11 0.16 1.02 -0.75 4.34 4.65 3kklA1 ALA 6 HB3 -1.07 -0.02 -0.07 -0.04 1.41 0.21 3kklA1 LEU 7 H -0.23 0.89 0.39 -0.55 8.37 8.87 3kklA1 LEU 7 HA -0.36 0.28 0.97 -0.75 4.35 4.48 3kklA1 LEU 7 HB2 -1.30 0.04 -0.11 -0.04 1.64 0.22 3kklA1 LEU 7 HB3 -0.40 -0.00 0.13 -0.04 1.64 1.33 3kklA1 LEU 7 HG -0.42 -0.08 -0.51 -0.04 1.64 0.60 3kklA1 LEU 7 HD13 -0.37 0.07 -0.32 -0.04 0.93 0.27 3kklA1 LEU 7 HD23 -0.25 -0.01 -0.20 -0.04 0.89 0.39 3kklA1 ILE 8 H -0.36 0.72 0.30 -0.55 8.25 8.36 3kklA1 ILE 8 HA -0.16 0.24 0.99 -0.75 4.18 4.49 3kklA1 ILE 8 HB -0.29 0.02 0.11 -0.04 1.89 1.68 3kklA1 ILE 8 HG12 0.00 -0.02 -0.13 -0.04 1.49 1.30 3kklA1 ILE 8 HG13 -0.33 -0.02 -0.33 -0.04 1.21 0.49 3kklA1 ILE 8 HG23 0.32 -0.03 -0.15 -0.04 0.93 1.03 3kklA1 ILE 8 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 3kklA1 SER 9 H -0.37 0.43 0.33 -0.55 8.46 8.29 3kklA1 SER 9 HA -0.03 0.30 1.12 -0.75 4.49 5.13 3kklA1 SER 9 HB2 0.09 -0.01 0.02 -0.04 3.95 4.02 3kklA1 SER 9 HB3 -0.15 0.01 -0.01 -0.04 3.93 3.75 3kklA1 LEU 10 H 0.06 0.67 0.44 -0.55 8.37 8.99 3kklA1 LEU 10 HA 0.06 0.06 0.87 -0.75 4.35 4.59 3kklA1 LEU 10 HB2 -0.17 0.07 -0.02 -0.04 1.64 1.48 3kklA1 LEU 10 HB3 -0.24 -0.03 0.03 -0.04 1.64 1.36 3kklA1 LEU 10 HG -0.25 0.06 -0.11 -0.04 1.64 1.30 3kklA1 LEU 10 HD13 -1.26 0.01 -0.12 -0.04 0.93 -0.49 3kklA1 LEU 10 HD23 -0.16 -0.01 -0.18 -0.04 0.89 0.50 3kklA1 THR 11 H -0.07 0.11 0.08 -0.55 8.28 7.85 3kklA1 THR 11 HA -0.09 0.05 0.49 -0.75 4.39 4.08 3kklA1 THR 11 HB -0.42 0.02 -0.00 -0.04 4.32 3.88 3kklA1 THR 11 HG23 -0.06 0.04 -0.21 -0.04 1.22 0.95 3kklA1 SER 12 H 0.09 0.05 0.17 -0.55 8.46 8.22 3kklA1 SER 12 HA 0.06 0.44 0.79 -0.75 4.49 5.02 3kklA1 SER 12 HB2 0.11 -0.01 0.05 -0.04 3.95 4.05 3kklA1 SER 12 HB3 0.07 0.06 -0.03 -0.04 3.93 3.99 3kklA1 TYR 13 H 0.13 -0.04 -0.05 -0.55 8.29 7.77 3kklA1 TYR 13 HA -0.06 0.21 0.45 -0.75 4.56 4.41 3kklA1 TYR 13 HB2 -0.01 0.01 0.09 -0.04 3.06 3.10 3kklA1 TYR 13 HB3 -0.07 -0.10 0.24 -0.04 2.98 3.01 3kklA1 TYR 13 HD2 -0.26 -0.16 -0.04 -0.04 7.15 6.65 3kklA1 TYR 13 HE2 -0.77 -0.05 -0.16 -0.04 6.85 5.82 3kklA1 HIS 14 H -0.25 0.34 0.02 -0.55 8.41 7.97 3kklA1 HIS 14 HA -0.19 0.05 0.43 -0.75 4.63 4.17 3kklA1 HIS 14 HB2 -0.19 -0.01 -0.12 -0.04 3.26 2.89 3kklA1 HIS 14 HB3 -0.24 0.09 0.10 -0.04 3.20 3.10 3kklA1 HIS 14 HD2 -0.09 0.30 -0.10 -0.04 6.97 7.03 3kklA1 HIS 14 HE1 -0.04 0.03 0.07 -0.04 7.75 7.76 3kklA1 GLY 15 H -0.46 -0.02 -0.64 -0.55 8.43 6.76 3kklA1 GLY 15 HA2 -0.21 -0.13 0.15 -0.51 4.01 3.31 3kklA1 GLY 15 HA3 -0.26 -0.05 0.31 -0.51 4.01 3.50 3kklA1 PRO 16 HA -0.07 -0.14 0.47 -0.51 4.44 4.19 3kklA1 PRO 16 HB2 -0.01 0.06 -0.10 -0.04 2.28 2.19 3kklA1 PRO 16 HB3 -0.08 0.08 0.02 -0.04 2.02 2.00 3kklA1 PRO 16 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 3kklA1 PRO 16 HG3 -0.05 0.06 0.04 -0.04 2.03 2.04 3kklA1 PRO 16 HD2 -0.10 0.12 0.43 -0.04 3.68 4.08 3kklA1 PRO 16 HD3 -0.22 0.15 0.05 -0.04 3.65 3.59 3kklA1 PHE 17 H 0.08 0.39 0.17 -0.55 8.34 8.43 3kklA1 PHE 17 HA 0.10 0.27 0.83 -0.75 4.62 5.06 3kklA1 PHE 17 HB2 0.03 0.03 -0.35 -0.04 3.15 2.82 3kklA1 PHE 17 HB3 -0.40 -0.18 -0.00 -0.04 3.06 2.44 3kklA1 PHE 17 HD2 -0.94 0.04 -0.09 -0.04 7.28 6.26 3kklA1 PHE 17 HE2 -0.28 0.03 -0.07 -0.04 7.38 7.03 3kklA1 PHE 17 HZ 0.08 -0.01 -0.03 -0.04 7.32 7.32 3kklA1 TYR 18 H -0.04 0.11 0.09 -0.55 8.29 7.90 3kklA1 TYR 18 HA -0.27 0.05 0.50 -0.75 4.56 4.08 3kklA1 TYR 18 HB2 0.02 -0.10 -0.03 -0.04 3.06 2.91 3kklA1 TYR 18 HB3 0.06 0.21 0.04 -0.04 2.98 3.25 3kklA1 TYR 18 HD2 0.02 0.08 -0.17 -0.04 7.15 7.04 3kklA1 TYR 18 HE2 0.06 -0.01 -0.19 -0.04 6.85 6.67 3kklA1 LYS 19 H -0.02 0.12 0.23 -0.55 8.42 8.19 3kklA1 LYS 19 HA 0.01 0.09 0.59 -0.75 4.32 4.26 3kklA1 LYS 19 HB2 0.02 0.03 -0.01 -0.04 1.87 1.87 3kklA1 LYS 19 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 3kklA1 LYS 19 HG2 -0.01 0.05 0.05 -0.04 1.46 1.50 3kklA1 LYS 19 HG3 -0.05 0.03 0.11 -0.04 1.46 1.51 3kklA1 LYS 19 HD2 -0.05 -0.05 0.08 -0.04 1.69 1.64 3kklA1 LYS 19 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 3kklA1 LYS 19 HE2 0.01 0.04 0.02 -0.04 2.99 3.01 3kklA1 LYS 19 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 3kklA1 ASP 20 H 0.03 0.17 0.14 -0.55 8.40 8.19 3kklA1 ASP 20 HA 0.03 0.05 0.36 -0.75 4.63 4.32 3kklA1 ASP 20 HB2 0.04 -0.02 0.20 -0.04 2.71 2.89 3kklA1 ASP 20 HB3 0.06 0.34 0.60 -0.04 2.70 3.67 3kklA1 GLY 21 H 0.05 0.35 -0.10 -0.55 8.43 8.19 3kklA1 GLY 21 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 3kklA1 GLY 21 HA3 0.01 0.06 0.18 -0.51 4.01 3.76 3kklA1 ALA 22 H 0.07 0.07 -0.50 -0.55 8.40 7.50 3kklA1 ALA 22 HA -0.03 0.16 0.62 -0.75 4.34 4.33 3kklA1 ALA 22 HB3 -0.17 -0.01 0.01 -0.04 1.41 1.20 3kklA1 LYS 23 H -0.04 0.21 0.23 -0.55 8.42 8.26 3kklA1 LYS 23 HA 0.01 -0.03 1.06 -0.75 4.32 4.61 3kklA1 LYS 23 HB2 -0.22 0.02 0.12 -0.04 1.87 1.76 3kklA1 LYS 23 HB3 -0.26 0.17 -0.28 -0.04 1.79 1.37 3kklA1 LYS 23 HG2 -0.34 0.35 0.01 -0.04 1.46 1.43 3kklA1 LYS 23 HG3 -0.18 -0.24 0.12 -0.04 1.46 1.12 3kklA1 LYS 23 HD2 -0.10 0.07 -0.12 -0.04 1.69 1.50 3kklA1 LYS 23 HD3 -0.15 -0.05 0.01 -0.04 1.68 1.44 3kklA1 LYS 23 HE2 -0.25 0.03 -0.00 -0.04 2.99 2.73 3kklA1 LYS 23 HE3 -0.17 0.02 -0.03 -0.04 2.99 2.77 3kklA1 THR 24 H 0.02 0.07 0.06 -0.55 8.28 7.88 3kklA1 THR 24 HA 0.16 0.05 0.64 -0.75 4.39 4.48 3kklA1 THR 24 HB 0.00 -0.34 0.26 -0.04 4.32 4.20 3kklA1 THR 24 HG23 -0.17 -0.01 0.03 -0.04 1.22 1.03 3kklA1 GLY 25 H 0.05 -0.06 0.23 -0.55 8.43 8.11 3kklA1 GLY 25 HA2 0.02 0.41 0.38 -0.51 4.01 4.31 3kklA1 GLY 25 HA3 0.09 0.24 0.43 -0.51 4.01 4.26 3kklA1 VAL 26 H 0.00 0.67 0.39 -0.55 8.24 8.75 3kklA1 VAL 26 HA 0.09 0.28 1.42 -0.75 4.13 5.17 3kklA1 VAL 26 HB 0.05 0.02 0.02 -0.04 2.12 2.18 3kklA1 VAL 26 HG13 -0.08 0.04 0.03 -0.04 0.97 0.92 3kklA1 VAL 26 HG23 -0.19 0.07 0.02 -0.04 0.95 0.81 3kklA1 PHE 27 H 0.33 0.19 0.21 -0.55 8.34 8.52 3kklA1 PHE 27 HA 0.17 0.07 0.50 -0.75 4.62 4.60 3kklA1 PHE 27 HB2 0.10 -0.04 0.15 -0.04 3.15 3.32 3kklA1 PHE 27 HB3 0.11 -0.12 0.06 -0.04 3.06 3.06 3kklA1 PHE 27 HD2 0.09 -0.08 0.13 -0.04 7.28 7.38 3kklA1 PHE 27 HE2 0.20 0.07 0.04 -0.04 7.38 7.65 3kklA1 PHE 27 HZ 0.30 0.11 0.02 -0.04 7.32 7.71 3kklA1 VAL 28 H 0.18 0.18 0.27 -0.55 8.24 8.32 3kklA1 VAL 28 HA 0.44 0.15 0.30 -0.75 4.13 4.27 3kklA1 VAL 28 HB -0.14 0.04 -0.13 -0.04 2.12 1.85 3kklA1 VAL 28 HG13 -0.18 0.03 0.09 -0.04 0.97 0.87 3kklA1 VAL 28 HG23 -0.22 0.02 0.16 -0.04 0.95 0.87 3kklA1 VAL 29 H 0.15 0.04 -0.10 -0.55 8.24 7.78 3kklA1 VAL 29 HA 0.03 0.16 0.39 -0.75 4.13 3.95 3kklA1 VAL 29 HB 0.13 -0.13 0.07 -0.04 2.12 2.14 3kklA1 VAL 29 HG13 0.05 0.04 -0.02 -0.04 0.97 1.00 3kklA1 VAL 29 HG23 0.11 0.01 0.07 -0.04 0.95 1.10 3kklA1 GLU 30 H 0.19 0.03 -0.30 -0.55 8.60 7.99 3kklA1 GLU 30 HA 0.15 0.03 0.20 -0.75 4.29 3.92 3kklA1 GLU 30 HB2 0.23 0.15 0.10 -0.04 2.09 2.53 3kklA1 GLU 30 HB3 0.27 0.06 -0.01 -0.04 1.99 2.26 3kklA1 GLU 30 HG2 0.07 -0.03 0.03 -0.04 2.34 2.36 3kklA1 GLU 30 HG3 0.15 -0.05 0.05 -0.04 2.34 2.45 3kklA1 ILE 31 H 0.25 0.22 -0.22 -0.55 8.25 7.95 3kklA1 ILE 31 HA 0.28 0.04 0.10 -0.75 4.18 3.84 3kklA1 ILE 31 HB 0.56 0.07 -0.03 -0.04 1.89 2.45 3kklA1 ILE 31 HG12 0.32 -0.02 0.00 -0.04 1.49 1.75 3kklA1 ILE 31 HG13 0.52 0.07 -0.31 -0.04 1.21 1.45 3kklA1 ILE 31 HG23 0.20 0.01 -0.04 -0.04 0.93 1.06 3kklA1 ILE 31 HD13 -0.25 0.01 -0.10 -0.04 0.88 0.51 3kklA1 LEU 32 H 0.19 0.42 -0.29 -0.55 8.37 8.14 3kklA1 LEU 32 HA -0.03 0.06 0.31 -0.75 4.35 3.94 3kklA1 LEU 32 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 3kklA1 LEU 32 HB3 -0.13 -0.01 -0.04 -0.04 1.64 1.42 3kklA1 LEU 32 HG -0.06 -0.01 -0.96 -0.04 1.64 0.57 3kklA1 LEU 32 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 3kklA1 LEU 32 HD23 -0.75 0.00 0.90 -0.04 0.89 1.00 3kklA1 ARG 33 H 0.08 0.50 -0.02 -0.55 8.46 8.47 3kklA1 ARG 33 HA 0.07 0.04 0.31 -0.75 4.34 4.02 3kklA1 ARG 33 HB2 0.08 -0.01 -0.05 -0.04 1.90 1.88 3kklA1 ARG 33 HB3 0.10 -0.02 0.00 -0.04 1.80 1.84 3kklA1 ARG 33 HG2 0.05 -0.00 0.09 -0.04 1.67 1.76 3kklA1 ARG 33 HG3 0.08 -0.05 -0.09 -0.04 1.67 1.56 3kklA1 ARG 33 HD2 0.03 0.04 -0.00 -0.04 3.22 3.25 3kklA1 ARG 33 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.15 3kklA1 SER 34 H 0.06 0.56 -0.21 -0.55 8.46 8.32 3kklA1 SER 34 HA -0.27 0.04 0.33 -0.75 4.49 3.84 3kklA1 SER 34 HB2 -0.49 -0.07 -0.04 -0.04 3.95 3.30 3kklA1 SER 34 HB3 -0.10 0.02 -0.01 -0.04 3.93 3.80 3kklA1 PHE 35 H 0.34 0.72 -0.08 -0.55 8.34 8.77 3kklA1 PHE 35 HA 0.17 0.01 0.41 -0.75 4.62 4.46 3kklA1 PHE 35 HB2 0.37 -0.01 0.09 -0.04 3.15 3.57 3kklA1 PHE 35 HB3 0.39 0.08 0.20 -0.04 3.06 3.69 3kklA1 PHE 35 HD2 0.05 -0.01 -0.09 -0.04 7.28 7.19 3kklA1 PHE 35 HE2 0.12 0.09 0.04 -0.04 7.38 7.59 3kklA1 PHE 35 HZ 0.15 0.03 0.07 -0.04 7.32 7.53 3kklA1 ASP 36 H 0.27 0.75 -0.13 -0.55 8.40 8.73 3kklA1 ASP 36 HA 0.12 0.00 0.30 -0.75 4.63 4.30 3kklA1 ASP 36 HB2 0.10 0.09 0.20 -0.04 2.71 3.06 3kklA1 ASP 36 HB3 0.09 -0.04 0.01 -0.04 2.70 2.72 3kklA1 THR 37 H 0.03 0.64 -0.05 -0.55 8.28 8.35 3kklA1 THR 37 HA 0.13 -0.01 0.25 -0.75 4.39 4.01 3kklA1 THR 37 HB -0.37 0.07 -0.01 -0.04 4.32 3.97 3kklA1 THR 37 HG23 -0.32 -0.01 -0.10 -0.04 1.22 0.75 3kklA1 PHE 38 H -0.05 0.58 -0.32 -0.55 8.34 8.00 3kklA1 PHE 38 HA -0.20 0.03 0.32 -0.75 4.62 4.01 3kklA1 PHE 38 HB2 -0.24 0.10 0.17 -0.04 3.15 3.14 3kklA1 PHE 38 HB3 -0.18 -0.03 -0.12 -0.04 3.06 2.69 3kklA1 PHE 38 HD2 -0.60 0.01 -0.25 -0.04 7.28 6.39 3kklA1 PHE 38 HE2 -0.60 -0.03 -0.19 -0.04 7.38 6.51 3kklA1 PHE 38 HZ -0.07 -0.02 -0.22 -0.04 7.32 6.98 3kklA1 GLU 39 H -0.08 0.74 -0.01 -0.55 8.60 8.70 3kklA1 GLU 39 HA -0.01 0.18 0.57 -0.75 4.29 4.28 3kklA1 GLU 39 HB2 -0.12 0.03 0.22 -0.04 2.09 2.19 3kklA1 GLU 39 HB3 -0.07 -0.08 0.10 -0.04 1.99 1.90 3kklA1 GLU 39 HG2 -0.88 0.07 0.12 -0.04 2.34 1.61 3kklA1 GLU 39 HG3 -1.09 -0.11 0.01 -0.04 2.34 1.11 3kklA1 LYS 40 H 0.06 0.90 0.07 -0.55 8.42 8.90 3kklA1 LYS 40 HA 0.01 -0.06 0.31 -0.75 4.32 3.83 3kklA1 LYS 40 HB2 0.10 0.15 0.05 -0.04 1.87 2.13 3kklA1 LYS 40 HB3 0.09 0.06 -0.06 -0.04 1.79 1.84 3kklA1 LYS 40 HG2 -0.05 -0.00 0.10 -0.04 1.46 1.47 3kklA1 LYS 40 HG3 0.02 -0.05 0.03 -0.04 1.46 1.43 3kklA1 LYS 40 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 3kklA1 LYS 40 HD3 0.10 -0.05 -0.07 -0.04 1.68 1.61 3kklA1 LYS 40 HE2 -0.09 0.05 -0.02 -0.04 2.99 2.89 3kklA1 LYS 40 HE3 0.10 -0.06 -0.02 -0.04 2.99 2.96 3kklA1 HIS 41 H 0.25 0.33 -0.99 -0.55 8.41 7.47 3kklA1 HIS 41 HA 0.09 0.13 0.96 -0.75 4.63 5.06 3kklA1 HIS 41 HB2 0.18 0.11 0.04 -0.04 3.26 3.56 3kklA1 HIS 41 HB3 0.24 -0.05 0.16 -0.04 3.20 3.51 3kklA1 HIS 41 HD2 -0.01 0.57 -0.07 -0.04 6.97 7.42 3kklA1 HIS 41 HE1 0.01 -0.07 -0.04 -0.04 7.75 7.60 3kklA1 GLY 42 H 0.14 0.57 0.13 -0.55 8.43 8.71 3kklA1 GLY 42 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 3kklA1 GLY 42 HA3 0.03 0.08 0.61 -0.51 4.01 4.22 3kklA1 PHE 43 H 0.28 0.37 0.18 -0.55 8.34 8.62 3kklA1 PHE 43 HA 0.01 0.33 0.98 -0.75 4.62 5.18 3kklA1 PHE 43 HB2 0.13 0.20 -0.07 -0.04 3.15 3.36 3kklA1 PHE 43 HB3 -0.07 -0.14 -0.24 -0.04 3.06 2.57 3kklA1 PHE 43 HD2 0.06 -0.03 -0.41 -0.04 7.28 6.86 3kklA1 PHE 43 HE2 0.10 0.00 -0.15 -0.04 7.38 7.29 3kklA1 PHE 43 HZ 0.04 0.05 -0.08 -0.04 7.32 7.29 3kklA1 GLU 44 H 0.00 0.55 0.34 -0.55 8.60 8.94 3kklA1 GLU 44 HA 0.00 0.05 0.79 -0.75 4.29 4.38 3kklA1 GLU 44 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 3kklA1 GLU 44 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 3kklA1 GLU 44 HG2 -0.02 0.02 0.02 -0.04 2.34 2.33 3kklA1 GLU 44 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 3kklA1 VAL 45 H -0.04 0.14 0.15 -0.55 8.24 7.95 3kklA1 VAL 45 HA -0.12 0.38 1.04 -0.75 4.13 4.67 3kklA1 VAL 45 HB -0.14 -0.05 0.12 -0.04 2.12 2.00 3kklA1 VAL 45 HG13 -0.27 -0.04 -0.28 -0.04 0.97 0.34 3kklA1 VAL 45 HG23 -0.33 0.02 -0.17 -0.04 0.95 0.43 3kklA1 ASP 46 H -0.08 0.59 0.38 -0.55 8.40 8.74 3kklA1 ASP 46 HA -0.06 0.13 0.90 -0.75 4.63 4.85 3kklA1 ASP 46 HB2 0.05 -0.03 0.05 -0.04 2.71 2.73 3kklA1 ASP 46 HB3 0.04 0.09 0.09 -0.04 2.70 2.89 3kklA1 PHE 47 H 0.07 0.26 0.10 -0.55 8.34 8.22 3kklA1 PHE 47 HA -0.11 0.30 1.04 -0.75 4.62 5.09 3kklA1 PHE 47 HB2 -0.14 0.07 -0.02 -0.04 3.15 3.03 3kklA1 PHE 47 HB3 -0.18 -0.03 0.03 -0.04 3.06 2.84 3kklA1 PHE 47 HD2 -0.16 0.10 -0.31 -0.04 7.28 6.87 3kklA1 PHE 47 HE2 -0.37 -0.02 -0.13 -0.04 7.38 6.82 3kklA1 PHE 47 HZ -0.16 -0.02 -0.14 -0.04 7.32 6.95 3kklA1 VAL 48 H 0.07 0.46 0.38 -0.55 8.24 8.60 3kklA1 VAL 48 HA 0.04 0.28 0.76 -0.75 4.13 4.46 3kklA1 VAL 48 HB -0.03 0.10 -0.34 -0.04 2.12 1.81 3kklA1 VAL 48 HG13 -0.05 -0.02 -0.28 -0.04 0.97 0.59 3kklA1 VAL 48 HG23 0.04 -0.02 -0.32 -0.04 0.95 0.61 3kklA1 SER 49 H 0.05 0.64 0.32 -0.55 8.46 8.93 3kklA1 SER 49 HA 0.10 0.18 0.35 -0.75 4.49 4.36 3kklA1 SER 49 HB2 0.09 0.07 0.06 -0.04 3.95 4.12 3kklA1 SER 49 HB3 0.03 0.07 -0.10 -0.04 3.93 3.90 3kklA1 GLU 50 H 0.12 0.22 0.16 -0.55 8.60 8.54 3kklA1 GLU 50 HA 0.06 0.01 0.36 -0.75 4.29 3.96 3kklA1 GLU 50 HB2 0.10 0.01 0.16 -0.04 2.09 2.33 3kklA1 GLU 50 HB3 0.09 0.01 0.14 -0.04 1.99 2.19 3kklA1 GLU 50 HG2 0.06 0.12 0.05 -0.04 2.34 2.53 3kklA1 GLU 50 HG3 0.05 0.08 0.00 -0.04 2.34 2.43 3kklA1 THR 51 H 0.06 0.08 -0.13 -0.55 8.28 7.75 3kklA1 THR 51 HA 0.03 0.22 0.71 -0.75 4.39 4.60 3kklA1 THR 51 HB 0.02 0.10 0.12 -0.04 4.32 4.52 3kklA1 THR 51 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.17 3kklA1 GLY 52 H 0.05 0.14 -0.30 -0.55 8.43 7.77 3kklA1 GLY 52 HA2 0.05 0.22 0.01 -0.51 4.01 3.79 3kklA1 GLY 52 HA3 0.04 0.15 0.47 -0.51 4.01 4.16 3kklA1 GLY 53 H 0.03 -0.12 -0.51 -0.55 8.43 7.28 3kklA1 GLY 53 HA2 -0.03 0.26 0.73 -0.51 4.01 4.46 3kklA1 GLY 53 HA3 -0.05 0.03 0.21 -0.51 4.01 3.70 3kklA1 PHE 54 H -0.38 0.33 0.18 -0.55 8.34 7.91 3kklA1 PHE 54 HA -0.21 0.06 0.33 -0.75 4.62 4.03 3kklA1 PHE 54 HB2 -0.36 -0.04 0.07 -0.04 3.15 2.77 3kklA1 PHE 54 HB3 -0.22 0.17 -0.16 -0.04 3.06 2.81 3kklA1 PHE 54 HD2 -0.63 0.00 -0.38 -0.04 7.28 6.24 3kklA1 PHE 54 HE2 -1.01 0.06 -0.10 -0.04 7.38 6.29 3kklA1 PHE 54 HZ -0.30 0.03 -0.07 -0.04 7.32 6.93 3kklA1 GLY 55 H -0.32 0.15 0.04 -0.55 8.43 7.76 3kklA1 GLY 55 HA2 -1.06 0.22 0.62 -0.51 4.01 3.29 3kklA1 GLY 55 HA3 -2.50 0.09 0.35 -0.51 4.01 1.45 3kklA1 TRP 56 H -0.40 0.23 0.12 -0.55 7.97 7.37 3kklA1 TRP 56 HA 0.07 0.07 0.84 -0.75 4.62 4.85 3kklA1 TRP 56 HB2 0.10 0.05 0.08 -0.04 3.23 3.42 3kklA1 TRP 56 HB3 0.23 -0.02 0.04 -0.04 3.23 3.44 3kklA1 TRP 56 HD1 -0.02 0.04 0.06 -0.04 7.22 7.26 3kklA1 TRP 56 HE1 0.02 0.07 -0.01 -0.04 10.20 10.23 3kklA1 TRP 56 HE3 0.14 0.06 0.09 -0.04 7.59 7.83 3kklA1 TRP 56 HZ2 0.20 0.06 -0.05 -0.04 7.44 7.62 3kklA1 TRP 56 HZ3 0.07 -0.08 -0.02 -0.04 7.13 7.06 3kklA1 TRP 56 HH2 0.09 0.03 -0.02 -0.04 7.19 7.25 3kklA1 ASP 57 H 0.21 0.08 -0.07 -0.55 8.40 8.07 3kklA1 ASP 57 HA 0.16 0.28 -0.04 -0.75 4.63 4.27 3kklA1 ASP 57 HB2 0.05 -0.12 -0.27 -0.04 2.71 2.33 3kklA1 ASP 57 HB3 -0.08 -0.04 -0.16 -0.04 2.70 2.38 3kklA1 GLU 58 H 0.07 0.98 0.38 -0.55 8.60 9.49 3kklA1 GLU 58 HA 0.09 0.13 0.19 -0.75 4.29 3.95 3kklA1 GLU 58 HB2 -0.12 -0.14 0.24 -0.04 2.09 2.02 3kklA1 GLU 58 HB3 -0.06 0.06 0.13 -0.04 1.99 2.07 3kklA1 GLU 58 HG2 0.05 0.15 0.15 -0.04 2.34 2.65 3kklA1 GLU 58 HG3 -0.06 -0.13 0.28 -0.04 2.34 2.39 3kklA1 HIS 59 H -0.28 -0.00 -0.21 -0.55 8.41 7.38 3kklA1 HIS 59 HA -0.03 0.15 0.50 -0.75 4.63 4.49 3kklA1 HIS 59 HB2 -0.13 -0.13 -0.02 -0.04 3.26 2.93 3kklA1 HIS 59 HB3 -0.07 0.06 0.12 -0.04 3.20 3.27 3kklA1 HIS 59 HD2 -0.13 0.09 -0.02 -0.04 6.97 6.87 3kklA1 HIS 59 HE1 -1.82 -0.00 -0.02 -0.04 7.75 5.85 3kklA1 TYR 60 H 0.15 0.59 -0.64 -0.55 8.29 7.84 3kklA1 TYR 60 HA 0.03 0.08 0.11 -0.75 4.56 4.03 3kklA1 TYR 60 HB2 -0.00 0.15 -0.12 -0.04 3.06 3.04 3kklA1 TYR 60 HB3 -0.00 0.08 -0.03 -0.04 2.98 2.99 3kklA1 TYR 60 HD2 -0.04 0.03 0.01 -0.04 7.15 7.11 3kklA1 TYR 60 HE2 -0.43 0.00 0.01 -0.04 6.85 6.40 3kklA1 PHE 81 HA -0.94 0.04 0.22 -0.75 4.62 3.18 3kklA1 PHE 81 HB2 -0.19 0.06 0.04 -0.04 3.15 3.02 3kklA1 PHE 81 HB3 -0.04 -0.05 0.08 -0.04 3.06 3.00 3kklA1 PHE 81 HD2 -0.55 0.00 -0.08 -0.04 7.28 6.61 3kklA1 PHE 81 HE2 0.09 0.01 -0.17 -0.04 7.38 7.27 3kklA1 PHE 81 HZ 0.03 -0.04 -0.02 -0.04 7.32 7.25 3kklA1 ASN 82 H 0.22 0.20 0.10 -0.55 8.53 8.50 3kklA1 ASN 82 HA -0.13 0.07 0.40 -0.75 4.76 4.34 3kklA1 ASN 82 HB2 0.12 0.01 0.12 -0.04 2.88 3.09 3kklA1 ASN 82 HB3 0.07 0.05 0.03 -0.04 2.79 2.90 3kklA1 ASN 82 HD21 0.19 -0.00 -0.03 -0.04 7.03 7.15 3kklA1 ASN 82 HD22 0.18 0.02 0.03 -0.04 7.74 7.93 3kklA1 LYS 83 H 0.05 0.13 -0.24 -0.55 8.42 7.81 3kklA1 LYS 83 HA 0.04 0.10 0.47 -0.75 4.32 4.17 3kklA1 LYS 83 HB2 0.09 0.03 0.10 -0.04 1.87 2.05 3kklA1 LYS 83 HB3 0.07 0.07 0.01 -0.04 1.79 1.90 3kklA1 LYS 83 HG2 0.06 0.03 0.02 -0.04 1.46 1.52 3kklA1 LYS 83 HG3 0.07 -0.08 0.03 -0.04 1.46 1.45 3kklA1 LYS 83 HD2 0.10 0.04 0.03 -0.04 1.69 1.81 3kklA1 LYS 83 HD3 0.07 0.03 0.01 -0.04 1.68 1.74 3kklA1 LYS 83 HE2 0.06 0.02 0.00 -0.04 2.99 3.04 3kklA1 LYS 83 HE3 0.06 -0.03 0.00 -0.04 2.99 2.99 3kklA1 ALA 84 H 0.07 0.17 -0.03 -0.55 8.40 8.07 3kklA1 ALA 84 HA 0.09 0.07 0.45 -0.75 4.34 4.19 3kklA1 ALA 84 HB3 0.08 0.04 0.08 -0.04 1.41 1.57 3kklA1 LEU 85 H -0.16 0.43 -0.54 -0.55 8.37 7.55 3kklA1 LEU 85 HA -0.21 0.00 0.42 -0.75 4.35 3.81 3kklA1 LEU 85 HB2 -0.75 0.12 0.03 -0.04 1.64 1.00 3kklA1 LEU 85 HB3 -0.22 0.10 0.04 -0.04 1.64 1.52 3kklA1 LEU 85 HG -0.45 -0.08 -0.06 -0.04 1.64 1.02 3kklA1 LEU 85 HD13 0.19 0.00 -0.09 -0.04 0.93 0.99 3kklA1 LEU 85 HD23 -1.19 -0.02 -0.05 -0.04 0.89 -0.40 3kklA1 ALA 86 H -0.01 0.52 -0.08 -0.55 8.40 8.29 3kklA1 ALA 86 HA 0.02 -0.02 0.55 -0.75 4.34 4.14 3kklA1 ALA 86 HB3 0.02 -0.01 0.17 -0.04 1.41 1.56 3kklA1 ARG 87 H 0.04 0.34 -0.28 -0.55 8.46 8.01 3kklA1 ARG 87 HA 0.04 0.08 0.37 -0.75 4.34 4.08 3kklA1 ARG 87 HB2 0.06 -0.02 0.07 -0.04 1.90 1.97 3kklA1 ARG 87 HB3 0.06 -0.03 0.17 -0.04 1.80 1.95 3kklA1 ARG 87 HG2 0.04 -0.03 -0.01 -0.04 1.67 1.63 3kklA1 ARG 87 HG3 0.04 0.02 -0.04 -0.04 1.67 1.65 3kklA1 ARG 87 HD2 0.04 0.05 -0.09 -0.04 3.22 3.18 3kklA1 ARG 87 HD3 0.05 -0.08 -0.17 -0.04 3.22 2.98 3kklA1 ILE 88 H 0.05 0.23 -0.86 -0.55 8.25 7.12 3kklA1 ILE 88 HA 0.10 -0.01 0.36 -0.75 4.18 3.88 3kklA1 ILE 88 HB 0.01 0.04 0.05 -0.04 1.89 1.95 3kklA1 ILE 88 HG12 0.08 -0.10 -0.46 -0.04 1.49 0.97 3kklA1 ILE 88 HG13 -0.10 -0.10 -0.21 -0.04 1.21 0.75 3kklA1 ILE 88 HG23 0.13 0.01 0.00 -0.04 0.93 1.03 3kklA1 ILE 88 HD13 0.06 0.06 -0.36 -0.04 0.88 0.60 3kklA1 LYS 89 H 0.06 0.48 0.29 -0.55 8.42 8.69 3kklA1 LYS 89 HA 0.05 0.14 0.68 -0.75 4.32 4.44 3kklA1 LYS 89 HB2 0.04 -0.12 -0.08 -0.04 1.87 1.66 3kklA1 LYS 89 HB3 0.05 -0.02 0.01 -0.04 1.79 1.80 3kklA1 LYS 89 HG2 0.06 0.18 0.09 -0.04 1.46 1.75 3kklA1 LYS 89 HG3 0.05 0.38 0.24 -0.04 1.46 2.09 3kklA1 LYS 89 HD2 0.09 -0.09 -0.08 -0.04 1.69 1.57 3kklA1 LYS 89 HD3 0.08 -0.01 -0.06 -0.04 1.68 1.66 3kklA1 LYS 89 HE2 0.08 0.13 0.04 -0.04 2.99 3.20 3kklA1 LYS 89 HE3 0.13 -0.06 -0.00 -0.04 2.99 3.01 3kklA1 THR 90 H 0.04 0.20 0.15 -0.55 8.28 8.12 3kklA1 THR 90 HA 0.04 0.13 0.75 -0.75 4.39 4.56 3kklA1 THR 90 HB 0.03 0.02 -0.43 -0.04 4.32 3.90 3kklA1 THR 90 HG23 0.03 0.03 0.03 -0.04 1.22 1.26 3kklA1 ALA 91 H 0.05 0.45 0.12 -0.55 8.40 8.47 3kklA1 ALA 91 HA 0.05 0.05 0.10 -0.75 4.34 3.79 3kklA1 ALA 91 HB3 0.04 0.00 -0.15 -0.04 1.41 1.27 3kklA1 ASN 92 H 0.03 0.08 -0.43 -0.55 8.53 7.67 3kklA1 ASN 92 HA 0.03 0.10 0.39 -0.75 4.76 4.52 3kklA1 ASN 92 HB2 0.02 -0.05 0.07 -0.04 2.88 2.89 3kklA1 ASN 92 HB3 0.02 0.04 -0.07 -0.04 2.79 2.75 3kklA1 ASN 92 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 3kklA1 ASN 92 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 3kklA1 GLU 93 H 0.04 0.65 -0.24 -0.55 8.60 8.51 3kklA1 GLU 93 HA 0.03 0.14 0.55 -0.75 4.29 4.25 3kklA1 GLU 93 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 3kklA1 GLU 93 HB3 0.03 -0.09 0.02 -0.04 1.99 1.91 3kklA1 GLU 93 HG2 0.04 0.23 -0.01 -0.04 2.34 2.57 3kklA1 GLU 93 HG3 0.05 0.00 -0.21 -0.04 2.34 2.14 3kklA1 VAL 94 H 0.05 0.28 -0.28 -0.55 8.24 7.75 3kklA1 VAL 94 HA 0.10 0.06 0.30 -0.75 4.13 3.84 3kklA1 VAL 94 HB 0.06 0.12 0.02 -0.04 2.12 2.28 3kklA1 VAL 94 HG13 0.12 -0.03 -0.33 -0.04 0.97 0.68 3kklA1 VAL 94 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 3kklA1 ASN 95 H 0.16 0.18 0.07 -0.55 8.53 8.40 3kklA1 ASN 95 HA 0.07 0.17 0.88 -0.75 4.76 5.14 3kklA1 ASN 95 HB2 0.04 0.08 0.05 -0.04 2.88 3.01 3kklA1 ASN 95 HB3 0.05 0.01 0.17 -0.04 2.79 2.98 3kklA1 ASN 95 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 3kklA1 ASN 95 HD22 0.01 0.03 -0.01 -0.04 7.74 7.72 3kklA1 ALA 96 H 0.09 0.27 -0.04 -0.55 8.40 8.18 3kklA1 ALA 96 HA 0.24 0.04 0.25 -0.75 4.34 4.13 3kklA1 ALA 96 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 3kklA1 SER 97 H 0.06 0.06 -0.28 -0.55 8.46 7.75 3kklA1 SER 97 HA 0.05 0.17 0.14 -0.75 4.49 4.09 3kklA1 SER 97 HB2 0.01 0.07 0.11 -0.04 3.95 4.09 3kklA1 SER 97 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 3kklA1 ASP 98 H 0.04 0.31 -0.89 -0.55 8.40 7.32 3kklA1 ASP 98 HA -0.14 0.07 0.52 -0.75 4.63 4.32 3kklA1 ASP 98 HB2 -0.31 0.30 0.07 -0.04 2.71 2.73 3kklA1 ASP 98 HB3 -0.73 -0.06 -0.05 -0.04 2.70 1.82 3kklA1 TYR 99 H 0.13 0.47 -0.11 -0.55 8.29 8.23 3kklA1 TYR 99 HA 0.02 0.12 0.76 -0.75 4.56 4.70 3kklA1 TYR 99 HB2 0.06 0.06 -0.02 -0.04 3.06 3.12 3kklA1 TYR 99 HB3 0.03 -0.04 -0.10 -0.04 2.98 2.84 3kklA1 TYR 99 HD2 0.00 0.05 -0.34 -0.04 7.15 6.82 3kklA1 TYR 99 HE2 -0.01 -0.04 -0.16 -0.04 6.85 6.60 3kklA1 LYS 100 H 0.19 0.73 0.45 -0.55 8.42 9.23 3kklA1 LYS 100 HA 0.09 0.28 0.97 -0.75 4.32 4.90 3kklA1 LYS 100 HB2 0.21 -0.07 0.13 -0.04 1.87 2.09 3kklA1 LYS 100 HB3 0.09 0.03 0.13 -0.04 1.79 2.00 3kklA1 LYS 100 HG2 0.02 0.12 -0.13 -0.04 1.46 1.42 3kklA1 LYS 100 HG3 0.00 -0.07 0.07 -0.04 1.46 1.41 3kklA1 LYS 100 HD2 -0.06 -0.05 0.04 -0.04 1.69 1.57 3kklA1 LYS 100 HD3 -0.04 0.04 0.03 -0.04 1.68 1.67 3kklA1 LYS 100 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 3kklA1 LYS 100 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.87 3kklA1 VAL 101 H 0.16 0.25 0.26 -0.55 8.24 8.36 3kklA1 VAL 101 HA 0.14 0.27 0.96 -0.75 4.13 4.75 3kklA1 VAL 101 HB -0.08 -0.11 0.02 -0.04 2.12 1.90 3kklA1 VAL 101 HG13 0.24 -0.02 -0.30 -0.04 0.97 0.86 3kklA1 VAL 101 HG23 0.10 0.01 -0.27 -0.04 0.95 0.75 3kklA1 PHE 102 H 0.25 0.76 0.32 -0.55 8.34 9.12 3kklA1 PHE 102 HA -0.04 0.26 0.99 -0.75 4.62 5.07 3kklA1 PHE 102 HB2 -0.00 0.03 -0.01 -0.04 3.15 3.12 3kklA1 PHE 102 HB3 0.04 0.01 0.25 -0.04 3.06 3.31 3kklA1 PHE 102 HD2 -0.04 0.01 -0.21 -0.04 7.28 6.99 3kklA1 PHE 102 HE2 -0.11 -0.05 -0.13 -0.04 7.38 7.05 3kklA1 PHE 102 HZ -0.15 -0.10 -0.10 -0.04 7.32 6.93 3kklA1 PHE 103 H -0.36 0.78 0.35 -0.55 8.34 8.54 3kklA1 PHE 103 HA 0.07 0.23 0.79 -0.75 4.62 4.96 3kklA1 PHE 103 HB2 0.20 0.06 -0.26 -0.04 3.15 3.11 3kklA1 PHE 103 HB3 -0.00 -0.04 -0.01 -0.04 3.06 2.97 3kklA1 PHE 103 HD2 0.10 0.01 -0.33 -0.04 7.28 7.03 3kklA1 PHE 103 HE2 0.03 -0.09 -0.32 -0.04 7.38 6.95 3kklA1 PHE 103 HZ 0.03 -0.11 -0.17 -0.04 7.32 7.04 3kklA1 ALA 104 H -0.15 0.86 0.38 -0.55 8.40 8.95 3kklA1 ALA 104 HA -0.03 0.09 0.97 -0.75 4.34 4.62 3kklA1 ALA 104 HB3 0.09 -0.01 0.14 -0.04 1.41 1.58 3kklA1 SER 105 H 0.20 0.52 0.24 -0.55 8.46 8.87 3kklA1 SER 105 HA 0.17 -0.05 0.71 -0.75 4.49 4.57 3kklA1 SER 105 HB2 0.25 -0.20 0.10 -0.04 3.95 4.05 3kklA1 SER 105 HB3 0.38 0.05 0.03 -0.04 3.93 4.36 3kklA1 ALA 106 H 0.13 -0.02 0.08 -0.55 8.40 8.04 3kklA1 ALA 106 HA -0.12 0.28 1.05 -0.75 4.34 4.80 3kklA1 ALA 106 HB3 0.02 0.07 0.16 -0.04 1.41 1.61 3kklA1 GLY 107 H 0.14 0.05 0.26 -0.55 8.43 8.33 3kklA1 GLY 107 HA2 0.60 0.02 0.54 -0.51 4.01 4.66 3kklA1 GLY 107 HA3 0.17 0.37 0.94 -0.51 4.01 4.98 3kklA1 HIS 108 H 0.35 0.18 0.20 -0.55 8.41 8.59 3kklA1 HIS 108 HA -0.70 0.13 0.56 -0.75 4.63 3.87 3kklA1 HIS 108 HB2 -0.72 -0.03 0.08 -0.04 3.26 2.56 3kklA1 HIS 108 HB3 -1.18 0.13 0.11 -0.04 3.20 2.21 3kklA1 HIS 108 HD2 0.14 0.07 0.01 -0.04 6.97 7.14 3kklA1 HIS 108 HE1 0.52 0.04 0.02 -0.04 7.75 8.29 3kklA1 GLY 109 H -0.03 0.06 -0.04 -0.55 8.43 7.88 3kklA1 GLY 109 HA2 0.23 0.08 0.49 -0.51 4.01 4.29 3kklA1 GLY 109 HA3 0.05 0.22 0.33 -0.51 4.01 4.11 3kklA1 ALA 110 H -0.21 0.41 -0.42 -0.55 8.40 7.64 3kklA1 ALA 110 HA -0.49 -0.07 0.30 -0.75 4.34 3.33 3kklA1 ALA 110 HB3 -0.43 0.03 0.03 -0.04 1.41 1.00 3kklA1 LEU 111 H -0.24 0.38 -0.43 -0.55 8.37 7.53 3kklA1 LEU 111 HA -0.18 0.05 0.41 -0.75 4.35 3.87 3kklA1 LEU 111 HB2 -0.39 0.27 0.17 -0.04 1.64 1.64 3kklA1 LEU 111 HB3 -0.51 0.06 -0.01 -0.04 1.64 1.13 3kklA1 LEU 111 HG -0.55 -0.16 0.08 -0.04 1.64 0.97 3kklA1 LEU 111 HD13 -0.25 -0.02 0.03 -0.04 0.93 0.65 3kklA1 LEU 111 HD23 -0.09 -0.01 0.06 -0.04 0.89 0.81 3kklA1 PHE 112 H 0.08 0.24 -0.19 -0.55 8.34 7.91 3kklA1 PHE 112 HA -0.24 0.27 0.79 -0.75 4.62 4.69 3kklA1 PHE 112 HB2 -0.92 -0.09 0.10 -0.04 3.15 2.19 3kklA1 PHE 112 HB3 -0.66 0.07 0.01 -0.04 3.06 2.44 3kklA1 PHE 112 HD2 -0.46 0.02 0.02 -0.04 7.28 6.81 3kklA1 PHE 112 HE2 -0.14 -0.04 -0.08 -0.04 7.38 7.07 3kklA1 PHE 112 HZ 0.31 0.02 -0.02 -0.04 7.32 7.58 3kklA1 ASP 113 H 0.05 0.12 0.07 -0.55 8.40 8.09 3kklA1 ASP 113 HA 0.08 0.33 0.90 -0.75 4.63 5.19 3kklA1 ASP 113 HB2 0.15 0.02 0.02 -0.04 2.71 2.86 3kklA1 ASP 113 HB3 0.14 0.04 0.01 -0.04 2.70 2.84 3kklA1 TYR 114 H 0.14 0.19 0.07 -0.55 8.29 8.15 3kklA1 TYR 114 HA 0.00 -0.06 0.17 -0.75 4.56 3.92 3kklA1 TYR 114 HB2 -0.04 0.30 0.15 -0.04 3.06 3.43 3kklA1 TYR 114 HB3 -0.06 -0.01 -0.22 -0.04 2.98 2.66 3kklA1 TYR 114 HD2 -0.03 -0.03 0.01 -0.04 7.15 7.07 3kklA1 TYR 114 HE2 0.01 0.05 -0.12 -0.04 6.85 6.75 3kklA1 PRO 115 HA 0.01 0.23 0.35 -0.51 4.44 4.53 3kklA1 PRO 115 HB2 -0.01 0.06 -0.11 -0.04 2.28 2.18 3kklA1 PRO 115 HB3 -0.01 0.01 0.04 -0.04 2.02 2.03 3kklA1 PRO 115 HG2 -0.04 0.15 -0.03 -0.04 2.03 2.06 3kklA1 PRO 115 HG3 -0.01 -0.07 -0.02 -0.04 2.03 1.89 3kklA1 PRO 115 HD2 0.02 0.06 -0.63 -0.04 3.68 3.09 3kklA1 PRO 115 HD3 0.06 0.11 -0.04 -0.04 3.65 3.75 3kklA1 LYS 116 H 0.04 0.43 -0.33 -0.55 8.42 8.01 3kklA1 LYS 116 HA 0.01 0.27 0.94 -0.75 4.32 4.79 3kklA1 LYS 116 HB2 0.03 0.04 0.09 -0.04 1.87 2.00 3kklA1 LYS 116 HB3 0.02 -0.09 0.22 -0.04 1.79 1.91 3kklA1 LYS 116 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 3kklA1 LYS 116 HG3 0.00 0.01 -0.30 -0.04 1.46 1.13 3kklA1 LYS 116 HD2 0.01 0.14 0.03 -0.04 1.69 1.82 3kklA1 LYS 116 HD3 0.02 -0.06 0.03 -0.04 1.68 1.62 3kklA1 LYS 116 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3kklA1 LYS 116 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 3kklA1 ALA 117 H 0.04 0.46 -0.26 -0.55 8.40 8.09 3kklA1 ALA 117 HA 0.04 0.03 0.65 -0.75 4.34 4.31 3kklA1 ALA 117 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 3kklA1 LYS 118 H 0.01 0.61 -0.40 -0.55 8.42 8.09 3kklA1 LYS 118 HA -0.02 0.14 0.34 -0.75 4.32 4.03 3kklA1 LYS 118 HB2 0.01 -0.06 0.10 -0.04 1.87 1.88 3kklA1 LYS 118 HB3 -0.00 0.01 -0.06 -0.04 1.79 1.70 3kklA1 LYS 118 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 3kklA1 LYS 118 HG3 -0.00 0.06 0.06 -0.04 1.46 1.54 3kklA1 LYS 118 HD2 0.01 0.27 0.14 -0.04 1.69 2.07 3kklA1 LYS 118 HD3 0.01 -0.06 0.11 -0.04 1.68 1.70 3kklA1 LYS 118 HE2 0.01 0.00 0.12 -0.04 2.99 3.08 3kklA1 LYS 118 HE3 0.01 -0.04 0.06 -0.04 2.99 2.98 3kklA1 ASN 119 H 0.01 0.06 -0.25 -0.55 8.53 7.80 3kklA1 ASN 119 HA -0.00 0.20 0.53 -0.75 4.76 4.73 3kklA1 ASN 119 HB2 0.02 -0.09 0.01 -0.04 2.88 2.79 3kklA1 ASN 119 HB3 0.02 0.10 -0.18 -0.04 2.79 2.69 3kklA1 ASN 119 HD21 0.02 0.06 0.02 -0.04 7.03 7.08 3kklA1 ASN 119 HD22 0.03 0.00 0.06 -0.04 7.74 7.78 3kklA1 LEU 120 H 0.00 0.09 -0.05 -0.55 8.37 7.86 3kklA1 LEU 120 HA 0.03 0.07 0.48 -0.75 4.35 4.17 3kklA1 LEU 120 HB2 -0.05 0.13 0.12 -0.04 1.64 1.79 3kklA1 LEU 120 HB3 0.04 0.03 -0.05 -0.04 1.64 1.62 3kklA1 LEU 120 HG 0.06 -0.11 -0.07 -0.04 1.64 1.48 3kklA1 LEU 120 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 3kklA1 LEU 120 HD23 0.16 0.01 -0.19 -0.04 0.89 0.83 3kklA1 GLN 121 H -0.08 0.58 -0.17 -0.55 8.47 8.26 3kklA1 GLN 121 HA -0.20 0.02 0.31 -0.75 4.36 3.73 3kklA1 GLN 121 HB2 -0.06 0.04 0.03 -0.04 2.15 2.12 3kklA1 GLN 121 HB3 -0.08 -0.05 -0.03 -0.04 2.02 1.82 3kklA1 GLN 121 HG2 -0.07 0.09 -0.01 -0.04 2.40 2.37 3kklA1 GLN 121 HG3 -0.11 -0.14 -0.04 -0.04 2.39 2.06 3kklA1 GLN 121 HE21 -0.01 0.21 -0.09 -0.04 6.97 7.04 3kklA1 GLN 121 HE22 -0.03 0.31 -0.18 -0.04 7.69 7.76 3kklA1 ASP 122 H -0.06 0.37 -0.33 -0.55 8.40 7.83 3kklA1 ASP 122 HA -0.05 0.03 0.39 -0.75 4.63 4.25 3kklA1 ASP 122 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 3kklA1 ASP 122 HB3 -0.02 0.11 0.22 -0.04 2.70 2.97 3kklA1 ILE 123 H -0.07 0.45 -0.20 -0.55 8.25 7.88 3kklA1 ILE 123 HA -0.00 -0.02 0.31 -0.75 4.18 3.72 3kklA1 ILE 123 HB -0.04 0.13 0.14 -0.04 1.89 2.08 3kklA1 ILE 123 HG12 0.04 -0.04 -0.01 -0.04 1.49 1.45 3kklA1 ILE 123 HG13 0.01 0.21 0.11 -0.04 1.21 1.50 3kklA1 ILE 123 HG23 0.10 -0.03 -0.20 -0.04 0.93 0.75 3kklA1 ILE 123 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 3kklA1 ALA 124 H -0.37 0.48 -0.20 -0.55 8.40 7.77 3kklA1 ALA 124 HA -0.40 0.02 0.33 -0.75 4.34 3.53 3kklA1 ALA 124 HB3 -0.85 0.01 0.01 -0.04 1.41 0.54 3kklA1 SER 125 H -0.16 0.67 -0.10 -0.55 8.46 8.34 3kklA1 SER 125 HA -0.05 -0.02 0.47 -0.75 4.49 4.13 3kklA1 SER 125 HB2 -0.05 0.16 0.18 -0.04 3.95 4.21 3kklA1 SER 125 HB3 -0.02 -0.11 0.10 -0.04 3.93 3.86 3kklA1 LYS 126 H -0.03 0.43 -0.35 -0.55 8.42 7.92 3kklA1 LYS 126 HA 0.02 0.01 0.37 -0.75 4.32 3.96 3kklA1 LYS 126 HB2 0.02 0.07 0.12 -0.04 1.87 2.04 3kklA1 LYS 126 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.71 3kklA1 LYS 126 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3kklA1 LYS 126 HG3 -0.00 0.11 0.04 -0.04 1.46 1.57 3kklA1 LYS 126 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 3kklA1 LYS 126 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.58 3kklA1 LYS 126 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3kklA1 LYS 126 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3kklA1 ILE 127 H 0.03 0.50 -0.08 -0.55 8.25 8.15 3kklA1 ILE 127 HA 0.08 0.12 0.32 -0.75 4.18 3.95 3kklA1 ILE 127 HB 0.08 0.03 0.06 -0.04 1.89 2.01 3kklA1 ILE 127 HG12 0.19 0.19 -0.06 -0.04 1.49 1.77 3kklA1 ILE 127 HG13 0.12 -0.06 0.01 -0.04 1.21 1.24 3kklA1 ILE 127 HG23 0.15 0.01 -0.41 -0.04 0.93 0.63 3kklA1 ILE 127 HD13 0.17 -0.06 -0.22 -0.04 0.88 0.73 3kklA1 TYR 128 H 0.13 0.51 -0.31 -0.55 8.29 8.08 3kklA1 TYR 128 HA -0.01 0.23 0.34 -0.75 4.56 4.37 3kklA1 TYR 128 HB2 -0.06 0.06 0.04 -0.04 3.06 3.06 3kklA1 TYR 128 HB3 -0.05 -0.01 0.12 -0.04 2.98 2.99 3kklA1 TYR 128 HD2 -0.04 -0.04 -0.04 -0.04 7.15 6.99 3kklA1 TYR 128 HE2 -0.06 -0.01 -0.11 -0.04 6.85 6.63 3kklA1 ALA 129 H 0.11 0.69 0.05 -0.55 8.40 8.70 3kklA1 ALA 129 HA -0.02 -0.06 0.49 -0.75 4.34 4.00 3kklA1 ALA 129 HB3 0.02 -0.04 0.16 -0.04 1.41 1.52 3kklA1 ASN 130 H 0.00 0.33 -0.77 -0.55 8.53 7.55 3kklA1 ASN 130 HA -0.03 0.10 0.79 -0.75 4.76 4.87 3kklA1 ASN 130 HB2 0.01 0.14 0.09 -0.04 2.88 3.09 3kklA1 ASN 130 HB3 -0.01 -0.03 0.20 -0.04 2.79 2.91 3kklA1 ASN 130 HD21 0.01 -0.14 -0.04 -0.04 7.03 6.82 3kklA1 ASN 130 HD22 0.02 0.05 -0.03 -0.04 7.74 7.74 3kklA1 GLY 131 H -0.13 0.55 -0.28 -0.55 8.43 8.03 3kklA1 GLY 131 HA2 -0.17 -0.04 0.35 -0.51 4.01 3.64 3kklA1 GLY 131 HA3 -0.08 0.01 0.52 -0.51 4.01 3.95 3kklA1 GLY 132 H -0.02 0.44 0.02 -0.55 8.43 8.32 3kklA1 GLY 132 HA2 0.02 0.12 0.80 -0.51 4.01 4.43 3kklA1 GLY 132 HA3 0.06 -0.00 0.29 -0.51 4.01 3.85 3kklA1 VAL 133 H 0.10 0.42 0.38 -0.55 8.24 8.59 3kklA1 VAL 133 HA 0.15 0.29 0.99 -0.75 4.13 4.81 3kklA1 VAL 133 HB 0.11 -0.10 0.12 -0.04 2.12 2.20 3kklA1 VAL 133 HG13 0.10 -0.02 -0.23 -0.04 0.97 0.78 3kklA1 VAL 133 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 3kklA1 ILE 134 H 0.22 0.50 0.32 -0.55 8.25 8.74 3kklA1 ILE 134 HA 0.23 0.17 1.02 -0.75 4.18 4.83 3kklA1 ILE 134 HB -0.15 0.01 0.17 -0.04 1.89 1.89 3kklA1 ILE 134 HG12 -0.05 -0.06 0.00 -0.04 1.49 1.35 3kklA1 ILE 134 HG13 0.13 0.04 -0.21 -0.04 1.21 1.13 3kklA1 ILE 134 HG23 0.14 -0.03 -0.13 -0.04 0.93 0.87 3kklA1 ILE 134 HD13 -0.41 0.03 -0.16 -0.04 0.88 0.31 3kklA1 ALA 135 H 0.23 0.84 0.42 -0.55 8.40 9.34 3kklA1 ALA 135 HA 0.07 0.46 1.09 -0.75 4.34 5.20 3kklA1 ALA 135 HB3 0.09 -0.05 -0.12 -0.04 1.41 1.29 3kklA1 ALA 136 H -0.10 0.49 0.33 -0.55 8.40 8.57 3kklA1 ALA 136 HA -0.39 0.13 0.85 -0.75 4.34 4.18 3kklA1 ALA 136 HB3 -0.15 -0.01 -0.30 -0.04 1.41 0.92 3kklA1 ILE 137 H -0.26 0.59 0.29 -0.55 8.25 8.32 3kklA1 ILE 137 HA -0.07 0.32 0.93 -0.75 4.18 4.61 3kklA1 ILE 137 HB -0.02 -0.04 -0.00 -0.04 1.89 1.79 3kklA1 ILE 137 HG12 0.01 -0.09 -0.18 -0.04 1.49 1.19 3kklA1 ILE 137 HG13 -0.17 0.07 -0.58 -0.04 1.21 0.50 3kklA1 ILE 137 HG23 0.02 -0.05 -0.37 -0.04 0.93 0.49 3kklA1 ILE 137 HD13 0.36 0.01 -0.25 -0.04 0.88 0.96 3kklA1 CYS 138 H -0.03 0.58 -0.03 -0.55 8.50 8.48 3kklA1 CYS 138 HA -0.07 0.51 0.45 -0.75 4.58 4.71 3kklA1 CYS 138 HB2 -0.12 -0.09 -0.15 -0.04 2.97 2.57 3kklA1 CYS 138 HB3 -0.07 0.07 -0.11 -0.04 2.97 2.82 3kklA1 HIS 139 H -0.08 -0.03 0.27 -0.55 8.41 8.03 3kklA1 HIS 139 HA -0.05 0.17 0.87 -0.75 4.63 4.86 3kklA1 HIS 139 HB2 -0.17 0.03 0.14 -0.04 3.26 3.22 3kklA1 HIS 139 HB3 -0.12 0.06 0.10 -0.04 3.20 3.21 3kklA1 HIS 139 HD2 -0.05 0.06 0.02 -0.04 6.97 6.96 3kklA1 HIS 139 HE1 -1.17 -0.01 -0.04 -0.04 7.75 6.49 3kklA1 GLY 140 H -0.02 0.78 -0.05 -0.55 8.43 8.59 3kklA1 GLY 140 HA2 0.33 0.02 0.23 -0.51 4.01 4.08 3kklA1 GLY 140 HA3 -0.01 0.15 0.21 -0.51 4.01 3.84 3kklA1 PRO 141 HA -1.75 0.13 0.25 -0.51 4.44 2.55 3kklA1 PRO 141 HB2 -0.07 -0.07 -0.17 -0.04 2.28 1.94 3kklA1 PRO 141 HB3 0.02 0.11 -0.07 -0.04 2.02 2.04 3kklA1 PRO 141 HG2 -0.00 0.19 -0.00 -0.04 2.03 2.18 3kklA1 PRO 141 HG3 -0.11 0.09 -0.16 -0.04 2.03 1.81 3kklA1 PRO 141 HD2 -0.08 0.09 -0.57 -0.04 3.68 3.08 3kklA1 PRO 141 HD3 -0.12 -0.02 -0.53 -0.04 3.65 2.95 3kklA1 LEU 142 H -0.06 0.39 -0.48 -0.55 8.37 7.67 3kklA1 LEU 142 HA -0.03 0.05 0.39 -0.75 4.35 4.01 3kklA1 LEU 142 HB2 0.10 0.04 -0.07 -0.04 1.64 1.68 3kklA1 LEU 142 HB3 0.02 0.04 -0.04 -0.04 1.64 1.62 3kklA1 LEU 142 HG 0.06 0.10 0.03 -0.04 1.64 1.79 3kklA1 LEU 142 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 3kklA1 LEU 142 HD23 0.01 -0.04 -0.29 -0.04 0.89 0.53 3kklA1 LEU 143 H -0.13 0.51 -0.27 -0.55 8.37 7.94 3kklA1 LEU 143 HA -0.11 0.19 0.18 -0.75 4.35 3.86 3kklA1 LEU 143 HB2 -0.43 0.23 0.14 -0.04 1.64 1.54 3kklA1 LEU 143 HB3 -0.30 0.02 -0.23 -0.04 1.64 1.08 3kklA1 LEU 143 HG -1.15 -0.12 0.01 -0.04 1.64 0.34 3kklA1 LEU 143 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.56 3kklA1 LEU 143 HD23 -0.24 0.03 0.03 -0.04 0.89 0.67 3kklA1 PHE 144 H -0.27 0.39 -0.76 -0.55 8.34 7.14 3kklA1 PHE 144 HA -0.10 0.05 0.43 -0.75 4.62 4.24 3kklA1 PHE 144 HB2 -0.04 0.12 -0.09 -0.04 3.15 3.11 3kklA1 PHE 144 HB3 -0.07 -0.10 -0.00 -0.04 3.06 2.85 3kklA1 PHE 144 HD2 -0.08 0.02 -0.20 -0.04 7.28 6.99 3kklA1 PHE 144 HE2 -0.06 0.00 -0.19 -0.04 7.38 7.09 3kklA1 PHE 144 HZ -0.05 0.01 -0.30 -0.04 7.32 6.94 3kklA1 ASP 145 H 0.03 0.56 -0.46 -0.55 8.40 7.99 3kklA1 ASP 145 HA 0.04 -0.03 0.26 -0.75 4.63 4.14 3kklA1 ASP 145 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 3kklA1 ASP 145 HB3 0.01 0.08 0.13 -0.04 2.70 2.87 3kklA1 GLY 146 H 0.01 0.11 0.19 -0.55 8.43 8.20 3kklA1 GLY 146 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 3kklA1 GLY 146 HA3 -0.00 0.02 0.47 -0.51 4.01 3.98 3kklA1 LEU 147 H -0.00 0.36 -0.13 -0.55 8.37 8.05 3kklA1 LEU 147 HA -0.04 0.12 0.59 -0.75 4.35 4.27 3kklA1 LEU 147 HB2 0.01 0.27 -0.10 -0.04 1.64 1.78 3kklA1 LEU 147 HB3 -0.02 -0.11 0.09 -0.04 1.64 1.56 3kklA1 LEU 147 HG -0.09 -0.02 0.01 -0.04 1.64 1.50 3kklA1 LEU 147 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.71 3kklA1 LEU 147 HD23 -0.13 -0.02 -0.30 -0.04 0.89 0.40 3kklA1 ILE 148 H -0.05 0.21 -0.05 -0.55 8.25 7.81 3kklA1 ILE 148 HA -0.04 0.08 0.24 -0.75 4.18 3.70 3kklA1 ILE 148 HB -0.03 -0.05 -0.05 -0.04 1.89 1.73 3kklA1 ILE 148 HG12 -0.02 -0.02 -0.19 -0.04 1.49 1.22 3kklA1 ILE 148 HG13 -0.02 0.03 -0.13 -0.04 1.21 1.05 3kklA1 ILE 148 HG23 -0.02 0.01 -0.58 -0.04 0.93 0.30 3kklA1 ILE 148 HD13 -0.02 0.02 -0.28 -0.04 0.88 0.56 3kklA1 ASP 149 H -0.05 0.59 0.19 -0.55 8.40 8.58 3kklA1 ASP 149 HA 0.01 0.07 0.68 -0.75 4.63 4.64 3kklA1 ASP 149 HB2 -0.01 0.07 0.14 -0.04 2.71 2.87 3kklA1 ASP 149 HB3 0.00 0.09 0.10 -0.04 2.70 2.85 3kklA1 ILE 150 H 0.03 0.22 0.17 -0.55 8.25 8.11 3kklA1 ILE 150 HA 0.00 0.11 0.25 -0.75 4.18 3.79 3kklA1 ILE 150 HB 0.01 0.01 0.03 -0.04 1.89 1.91 3kklA1 ILE 150 HG12 -0.00 0.05 0.08 -0.04 1.49 1.58 3kklA1 ILE 150 HG13 -0.01 -0.01 -0.01 -0.04 1.21 1.14 3kklA1 ILE 150 HG23 -0.00 0.01 -0.00 -0.04 0.93 0.89 3kklA1 ILE 150 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 3kklA1 LYS 151 H 0.03 0.05 -0.08 -0.55 8.42 7.87 3kklA1 LYS 151 HA 0.00 0.10 0.52 -0.75 4.32 4.19 3kklA1 LYS 151 HB2 0.01 0.02 0.16 -0.04 1.87 2.01 3kklA1 LYS 151 HB3 0.02 -0.08 0.08 -0.04 1.79 1.77 3kklA1 LYS 151 HG2 -0.01 -0.00 -0.06 -0.04 1.46 1.34 3kklA1 LYS 151 HG3 -0.01 0.01 0.07 -0.04 1.46 1.48 3kklA1 LYS 151 HD2 -0.04 0.01 0.04 -0.04 1.69 1.65 3kklA1 LYS 151 HD3 -0.05 0.09 0.09 -0.04 1.68 1.76 3kklA1 LYS 151 HE2 -0.10 0.06 0.01 -0.04 2.99 2.92 3kklA1 LYS 151 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.86 3kklA1 THR 152 H 0.02 0.04 -0.16 -0.55 8.28 7.64 3kklA1 THR 152 HA 0.00 0.14 0.51 -0.75 4.39 4.29 3kklA1 THR 152 HB 0.00 0.01 0.06 -0.04 4.32 4.35 3kklA1 THR 152 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 3kklA1 THR 153 H 0.00 0.46 -0.22 -0.55 8.28 7.98 3kklA1 THR 153 HA -0.00 -0.01 0.21 -0.75 4.39 3.83 3kklA1 THR 153 HB -0.00 0.06 -0.65 -0.04 4.32 3.69 3kklA1 THR 153 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 3kklA1 ARG 154 H -0.01 0.01 -0.38 -0.55 8.46 7.53 3kklA1 ARG 154 HA -0.01 0.21 0.86 -0.75 4.34 4.64 3kklA1 ARG 154 HB2 -0.01 -0.02 -0.06 -0.04 1.90 1.76 3kklA1 ARG 154 HB3 -0.02 0.04 0.09 -0.04 1.80 1.87 3kklA1 ARG 154 HG2 -0.01 -0.00 -0.06 -0.04 1.67 1.56 3kklA1 ARG 154 HG3 -0.01 0.10 -0.31 -0.04 1.67 1.42 3kklA1 ARG 154 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3kklA1 ARG 154 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.11 3kklA1 PRO 155 HA -0.05 0.13 0.48 -0.51 4.44 4.49 3kklA1 PRO 155 HB2 -0.04 0.08 0.14 -0.04 2.28 2.43 3kklA1 PRO 155 HB3 -0.03 0.02 0.16 -0.04 2.02 2.13 3kklA1 PRO 155 HG2 -0.02 0.07 0.09 -0.04 2.03 2.13 3kklA1 PRO 155 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 3kklA1 PRO 155 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 3kklA1 PRO 155 HD3 -0.02 0.13 0.19 -0.04 3.65 3.92 3kklA1 LEU 156 H -0.11 0.75 0.46 -0.55 8.37 8.92 3kklA1 LEU 156 HA -0.14 0.02 0.45 -0.75 4.35 3.93 3kklA1 LEU 156 HB2 -0.22 0.01 -0.13 -0.04 1.64 1.26 3kklA1 LEU 156 HB3 -0.34 -0.02 0.02 -0.04 1.64 1.25 3kklA1 LEU 156 HG -0.66 0.00 0.04 -0.04 1.64 0.98 3kklA1 LEU 156 HD13 -0.52 -0.01 -0.12 -0.04 0.93 0.25 3kklA1 LEU 156 HD23 -0.81 0.01 -0.23 -0.04 0.89 -0.19 3kklA1 ILE 157 H -0.18 0.09 -0.25 -0.55 8.25 7.36 3kklA1 ILE 157 HA -0.22 0.18 0.45 -0.75 4.18 3.84 3kklA1 ILE 157 HB -0.14 -0.05 -0.01 -0.04 1.89 1.66 3kklA1 ILE 157 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.33 3kklA1 ILE 157 HG13 -0.05 0.16 -0.33 -0.04 1.21 0.95 3kklA1 ILE 157 HG23 -0.59 -0.01 -0.13 -0.04 0.93 0.15 3kklA1 ILE 157 HD13 0.08 -0.01 -0.23 -0.04 0.88 0.68 3kklA1 GLU 158 H -0.07 0.48 -0.53 -0.55 8.60 7.92 3kklA1 GLU 158 HA -0.03 0.12 0.27 -0.75 4.29 3.89 3kklA1 GLU 158 HB2 -0.03 -0.01 0.13 -0.04 2.09 2.13 3kklA1 GLU 158 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 3kklA1 GLU 158 HG2 -0.01 -0.01 0.19 -0.04 2.34 2.46 3kklA1 GLU 158 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.22 3kklA1 GLY 159 H -0.02 0.93 0.40 -0.55 8.43 9.19 3kklA1 GLY 159 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.85 3kklA1 GLY 159 HA3 -0.01 -0.02 0.51 -0.51 4.01 3.99 3kklA1 LYS 160 H -0.04 0.51 -0.25 -0.55 8.42 8.09 3kklA1 LYS 160 HA -0.03 0.12 0.88 -0.75 4.32 4.54 3kklA1 LYS 160 HB2 -0.09 0.00 -0.06 -0.04 1.87 1.68 3kklA1 LYS 160 HB3 -0.07 0.01 0.01 -0.04 1.79 1.70 3kklA1 LYS 160 HG2 -0.08 0.13 -0.40 -0.04 1.46 1.07 3kklA1 LYS 160 HG3 -0.14 -0.05 -0.05 -0.04 1.46 1.18 3kklA1 LYS 160 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 3kklA1 LYS 160 HD3 -0.02 0.08 -0.15 -0.04 1.68 1.55 3kklA1 LYS 160 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3kklA1 LYS 160 HE3 -0.04 0.00 0.07 -0.04 2.99 2.98 3kklA1 ALA 161 H -0.03 0.15 0.14 -0.55 8.40 8.12 3kklA1 ALA 161 HA -0.01 0.33 0.94 -0.75 4.34 4.84 3kklA1 ALA 161 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 3kklA1 ILE 162 H -0.00 0.60 0.27 -0.55 8.25 8.56 3kklA1 ILE 162 HA 0.01 0.12 0.68 -0.75 4.18 4.24 3kklA1 ILE 162 HB 0.17 0.02 -0.01 -0.04 1.89 2.03 3kklA1 ILE 162 HG12 0.25 -0.05 -0.37 -0.04 1.49 1.28 3kklA1 ILE 162 HG13 0.23 -0.01 -0.21 -0.04 1.21 1.18 3kklA1 ILE 162 HG23 -0.02 0.02 -0.39 -0.04 0.93 0.50 3kklA1 ILE 162 HD13 0.13 0.04 -0.24 -0.04 0.88 0.77 3kklA1 THR 163 H 0.01 0.10 -0.01 -0.55 8.28 7.82 3kklA1 THR 163 HA -0.20 0.19 0.69 -0.75 4.39 4.32 3kklA1 THR 163 HB 0.05 -0.04 0.12 -0.04 4.32 4.40 3kklA1 THR 163 HG23 -0.12 0.07 -0.18 -0.04 1.22 0.94 3kklA1 GLY 164 H 0.17 0.33 0.10 -0.55 8.43 8.48 3kklA1 GLY 164 HA2 0.06 0.11 0.48 -0.51 4.01 4.14 3kklA1 GLY 164 HA3 0.12 0.05 0.28 -0.51 4.01 3.95 3kklA1 PHE 165 H -0.02 0.59 0.28 -0.55 8.34 8.64 3kklA1 PHE 165 HA -0.21 0.17 0.60 -0.75 4.62 4.42 3kklA1 PHE 165 HB2 -0.58 -0.14 0.02 -0.04 3.15 2.41 3kklA1 PHE 165 HB3 -0.62 -0.09 0.03 -0.04 3.06 2.34 3kklA1 PHE 165 HD2 -0.24 0.07 -0.00 -0.04 7.28 7.07 3kklA1 PHE 165 HE2 -0.29 0.00 -0.18 -0.04 7.38 6.87 3kklA1 PHE 165 HZ -0.21 0.07 -0.05 -0.04 7.32 7.09 3kklA1 PRO 166 HA -0.22 0.13 0.68 -0.51 4.44 4.51 3kklA1 PRO 166 HB2 -0.15 -0.18 0.03 -0.04 2.28 1.94 3kklA1 PRO 166 HB3 0.06 0.17 0.10 -0.04 2.02 2.31 3kklA1 PRO 166 HG2 -0.45 -0.11 0.08 -0.04 2.03 1.50 3kklA1 PRO 166 HG3 -0.24 0.19 0.08 -0.04 2.03 2.02 3kklA1 PRO 166 HD2 -1.39 -0.02 0.30 -0.04 3.68 2.54 3kklA1 PRO 166 HD3 -0.42 0.30 0.38 -0.04 3.65 3.87 3kklA1 LEU 167 H -0.17 0.21 0.17 -0.55 8.37 8.03 3kklA1 LEU 167 HA -0.02 0.06 0.44 -0.75 4.35 4.08 3kklA1 LEU 167 HB2 -0.09 0.00 0.16 -0.04 1.64 1.68 3kklA1 LEU 167 HB3 -0.04 0.09 -0.07 -0.04 1.64 1.57 3kklA1 LEU 167 HG -0.03 -0.01 0.03 -0.04 1.64 1.59 3kklA1 LEU 167 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 3kklA1 LEU 167 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 3kklA1 GLU 168 H -0.11 0.15 -0.20 -0.55 8.60 7.89 3kklA1 GLU 168 HA -0.02 0.09 0.45 -0.75 4.29 4.06 3kklA1 GLU 168 HB2 -0.14 -0.01 0.02 -0.04 2.09 1.93 3kklA1 GLU 168 HB3 -0.05 0.06 0.03 -0.04 1.99 1.99 3kklA1 GLU 168 HG2 -0.03 0.12 0.03 -0.04 2.34 2.42 3kklA1 GLU 168 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 3kklA1 GLY 169 H -0.40 0.43 -0.38 -0.55 8.43 7.54 3kklA1 GLY 169 HA2 -0.36 0.06 0.43 -0.51 4.01 3.63 3kklA1 GLY 169 HA3 -1.06 0.07 0.30 -0.51 4.01 2.81 3kklA1 GLU 170 H 0.05 0.28 -0.07 -0.55 8.60 8.32 3kklA1 GLU 170 HA 0.43 0.02 0.45 -0.75 4.29 4.44 3kklA1 GLU 170 HB2 0.14 0.15 0.07 -0.04 2.09 2.41 3kklA1 GLU 170 HB3 0.24 -0.05 -0.13 -0.04 1.99 2.01 3kklA1 GLU 170 HG2 0.26 0.06 -0.04 -0.04 2.34 2.58 3kklA1 GLU 170 HG3 0.22 0.04 -0.04 -0.04 2.34 2.51 3kklA1 ILE 171 H 0.09 0.58 -0.12 -0.55 8.25 8.24 3kklA1 ILE 171 HA 0.10 -0.03 0.50 -0.75 4.18 3.99 3kklA1 ILE 171 HB 0.06 0.04 0.05 -0.04 1.89 2.00 3kklA1 ILE 171 HG12 0.03 -0.04 0.04 -0.04 1.49 1.48 3kklA1 ILE 171 HG13 0.05 0.18 0.23 -0.04 1.21 1.63 3kklA1 ILE 171 HG23 0.04 0.04 -0.02 -0.04 0.93 0.95 3kklA1 ILE 171 HD13 0.08 0.02 -0.20 -0.04 0.88 0.74 3kklA1 ALA 172 H 0.15 0.56 -0.06 -0.55 8.40 8.50 3kklA1 ALA 172 HA 0.18 0.05 0.43 -0.75 4.34 4.24 3kklA1 ALA 172 HB3 0.42 0.02 0.15 -0.04 1.41 1.95 3kklA1 LEU 173 H 0.33 0.28 -0.46 -0.55 8.37 7.96 3kklA1 LEU 173 HA 0.25 0.15 0.64 -0.75 4.35 4.63 3kklA1 LEU 173 HB2 0.42 -0.03 0.17 -0.04 1.64 2.17 3kklA1 LEU 173 HB3 0.35 -0.08 0.15 -0.04 1.64 2.02 3kklA1 LEU 173 HG 0.75 0.15 0.03 -0.04 1.64 2.53 3kklA1 LEU 173 HD13 0.73 -0.06 -0.05 -0.04 0.93 1.51 3kklA1 LEU 173 HD23 0.41 0.01 0.00 -0.04 0.89 1.26 3kklA1 GLY 174 H 0.16 0.39 -0.40 -0.55 8.43 8.04 3kklA1 GLY 174 HA2 0.09 0.06 0.40 -0.51 4.01 4.05 3kklA1 GLY 174 HA3 0.09 0.13 0.66 -0.51 4.01 4.38 3kklA1 VAL 175 H 0.20 0.20 -0.33 -0.55 8.24 7.76 3kklA1 VAL 175 HA 0.01 0.08 0.04 -0.75 4.13 3.51 3kklA1 VAL 175 HB -0.03 -0.03 0.12 -0.04 2.12 2.14 3kklA1 VAL 175 HG13 0.22 0.03 -0.04 -0.04 0.97 1.14 3kklA1 VAL 175 HG23 0.46 -0.00 -0.01 -0.04 0.95 1.36 3kklA1 ASP 176 H 0.10 0.26 -0.63 -0.55 8.40 7.58 3kklA1 ASP 176 HA 0.09 0.01 0.19 -0.75 4.63 4.16 3kklA1 ASP 176 HB2 0.04 0.04 -0.06 -0.04 2.71 2.69 3kklA1 ASP 176 HB3 0.07 -0.06 -0.10 -0.04 2.70 2.57 3kklA1 ASP 177 H 0.03 0.31 -0.06 -0.55 8.40 8.13 3kklA1 ASP 177 HA 0.01 0.11 0.62 -0.75 4.63 4.61 3kklA1 ASP 177 HB2 0.00 0.04 0.05 -0.04 2.71 2.76 3kklA1 ASP 177 HB3 0.01 0.04 0.12 -0.04 2.70 2.82 3kklA1 ILE 178 H -0.03 0.15 -0.23 -0.55 8.25 7.60 3kklA1 ILE 178 HA -0.05 0.06 0.37 -0.75 4.18 3.81 3kklA1 ILE 178 HB -0.11 0.11 0.11 -0.04 1.89 1.95 3kklA1 ILE 178 HG12 -0.49 -0.05 0.05 -0.04 1.49 0.96 3kklA1 ILE 178 HG13 -0.20 0.03 0.07 -0.04 1.21 1.07 3kklA1 ILE 178 HG23 -0.23 0.00 -0.04 -0.04 0.93 0.63 3kklA1 ILE 178 HD13 -0.05 -0.11 0.01 -0.04 0.88 0.68 3kklA1 LEU 179 H 0.04 0.29 -0.16 -0.55 8.37 7.98 3kklA1 LEU 179 HA -0.01 0.02 0.42 -0.75 4.35 4.02 3kklA1 LEU 179 HB2 0.03 0.11 0.04 -0.04 1.64 1.77 3kklA1 LEU 179 HB3 0.01 0.09 -0.14 -0.04 1.64 1.56 3kklA1 LEU 179 HG 0.12 0.03 -0.06 -0.04 1.64 1.69 3kklA1 LEU 179 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.86 3kklA1 LEU 179 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 3kklA1 ARG 180 H 0.01 0.34 -0.24 -0.55 8.46 8.02 3kklA1 ARG 180 HA -0.01 0.06 0.39 -0.75 4.34 4.03 3kklA1 ARG 180 HB2 0.00 0.04 0.26 -0.04 1.90 2.17 3kklA1 ARG 180 HB3 -0.00 -0.00 0.04 -0.04 1.80 1.79 3kklA1 ARG 180 HG2 0.00 -0.01 0.03 -0.04 1.67 1.64 3kklA1 ARG 180 HG3 0.01 0.11 0.08 -0.04 1.67 1.83 3kklA1 ARG 180 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.12 3kklA1 ARG 180 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 3kklA1 SER 181 H -0.01 0.74 0.06 -0.55 8.46 8.72 3kklA1 SER 181 HA -0.00 0.02 0.38 -0.75 4.49 4.13 3kklA1 SER 181 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 3kklA1 SER 181 HB3 0.00 -0.00 -0.05 -0.04 3.93 3.83 3kklA1 ARG 182 H -0.02 0.47 -0.25 -0.55 8.46 8.11 3kklA1 ARG 182 HA -0.00 0.11 0.53 -0.75 4.34 4.22 3kklA1 ARG 182 HB2 -0.06 0.16 0.11 -0.04 1.90 2.08 3kklA1 ARG 182 HB3 -0.09 -0.05 0.10 -0.04 1.80 1.72 3kklA1 ARG 182 HG2 0.08 0.00 0.00 -0.04 1.67 1.72 3kklA1 ARG 182 HG3 0.03 -0.07 -0.06 -0.04 1.67 1.53 3kklA1 ARG 182 HD2 0.07 -0.06 0.02 -0.04 3.22 3.21 3kklA1 ARG 182 HD3 0.10 -0.06 -0.02 -0.04 3.22 3.20 3kklA1 LYS 183 H -0.03 0.32 -0.45 -0.55 8.42 7.71 3kklA1 LYS 183 HA -0.03 0.05 0.33 -0.75 4.32 3.91 3kklA1 LYS 183 HB2 -0.04 0.14 0.05 -0.04 1.87 1.98 3kklA1 LYS 183 HB3 -0.03 -0.07 0.20 -0.04 1.79 1.85 3kklA1 LYS 183 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 3kklA1 LYS 183 HG3 -0.01 0.08 -0.17 -0.04 1.46 1.31 3kklA1 LYS 183 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 3kklA1 LYS 183 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 3kklA1 LYS 183 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 3kklA1 LYS 183 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 3kklA1 LEU 184 H -0.08 0.39 -0.03 -0.55 8.37 8.11 3kklA1 LEU 184 HA -0.14 0.16 0.59 -0.75 4.35 4.21 3kklA1 LEU 184 HB2 -0.09 -0.14 0.04 -0.04 1.64 1.41 3kklA1 LEU 184 HB3 -0.20 -0.05 0.12 -0.04 1.64 1.47 3kklA1 LEU 184 HG -0.18 0.02 -0.11 -0.04 1.64 1.33 3kklA1 LEU 184 HD13 -0.38 -0.06 -0.11 -0.04 0.93 0.34 3kklA1 LEU 184 HD23 -0.48 0.07 -0.17 -0.04 0.89 0.27 3kklA1 THR 185 H -0.08 0.14 0.14 -0.55 8.28 7.93 3kklA1 THR 185 HA -0.03 0.28 0.96 -0.75 4.39 4.84 3kklA1 THR 185 HB -0.03 -0.19 0.18 -0.04 4.32 4.24 3kklA1 THR 185 HG23 -0.03 0.05 -0.13 -0.04 1.22 1.07 3kklA1 THR 186 H -0.04 0.14 0.16 -0.55 8.28 7.99 3kklA1 THR 186 HA 0.02 0.28 0.76 -0.75 4.39 4.70 3kklA1 THR 186 HB -0.07 -0.02 0.15 -0.04 4.32 4.33 3kklA1 THR 186 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.10 3kklA1 VAL 187 H -0.06 0.24 0.07 -0.55 8.24 7.94 3kklA1 VAL 187 HA -0.04 0.14 0.33 -0.75 4.13 3.81 3kklA1 VAL 187 HB -0.19 0.05 -0.06 -0.04 2.12 1.88 3kklA1 VAL 187 HG13 0.08 0.04 -0.40 -0.04 0.97 0.64 3kklA1 VAL 187 HG23 -0.04 -0.01 0.04 -0.04 0.95 0.91 3kklA1 GLU 188 H -0.37 0.01 -0.25 -0.55 8.60 7.45 3kklA1 GLU 188 HA -0.38 0.13 0.22 -0.75 4.29 3.51 3kklA1 GLU 188 HB2 -0.21 0.05 -0.02 -0.04 2.09 1.86 3kklA1 GLU 188 HB3 -0.35 0.11 0.01 -0.04 1.99 1.72 3kklA1 GLU 188 HG2 -1.37 0.09 -0.04 -0.04 2.34 0.99 3kklA1 GLU 188 HG3 -0.41 -0.12 0.08 -0.04 2.34 1.85 3kklA1 ARG 189 H -0.11 -0.06 -0.21 -0.55 8.46 7.53 3kklA1 ARG 189 HA -0.03 0.10 0.41 -0.75 4.34 4.06 3kklA1 ARG 189 HB2 -0.05 -0.13 0.13 -0.04 1.90 1.81 3kklA1 ARG 189 HB3 -0.03 0.05 0.09 -0.04 1.80 1.86 3kklA1 ARG 189 HG2 -0.02 0.09 -0.05 -0.04 1.67 1.65 3kklA1 ARG 189 HG3 -0.02 0.02 0.05 -0.04 1.67 1.67 3kklA1 ARG 189 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 3kklA1 ARG 189 HD3 -0.02 0.09 -0.01 -0.04 3.22 3.24 3kklA1 VAL 190 H -0.03 0.44 -0.23 -0.55 8.24 7.86 3kklA1 VAL 190 HA 0.01 0.06 0.32 -0.75 4.13 3.77 3kklA1 VAL 190 HB 0.01 0.04 0.01 -0.04 2.12 2.14 3kklA1 VAL 190 HG13 0.07 0.02 -0.27 -0.04 0.97 0.75 3kklA1 VAL 190 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.88 3kklA1 ALA 191 H 0.03 0.57 -0.18 -0.55 8.40 8.27 3kklA1 ALA 191 HA 0.07 0.04 0.23 -0.75 4.34 3.93 3kklA1 ALA 191 HB3 0.11 0.01 -0.19 -0.04 1.41 1.30 3kklA1 ASN 192 H 0.01 0.47 -0.21 -0.55 8.53 8.26 3kklA1 ASN 192 HA 0.02 0.08 0.42 -0.75 4.76 4.52 3kklA1 ASN 192 HB2 0.01 -0.04 0.13 -0.04 2.88 2.94 3kklA1 ASN 192 HB3 -0.00 0.12 0.21 -0.04 2.79 3.08 3kklA1 ASN 192 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 3kklA1 ASN 192 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 3kklA1 LYS 193 H 0.01 0.61 -0.21 -0.55 8.42 8.27 3kklA1 LYS 193 HA 0.00 -0.02 0.22 -0.75 4.32 3.76 3kklA1 LYS 193 HB2 0.00 0.29 0.15 -0.04 1.87 2.27 3kklA1 LYS 193 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 3kklA1 LYS 193 HG2 -0.00 -0.00 0.08 -0.04 1.46 1.49 3kklA1 LYS 193 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.39 3kklA1 LYS 193 HD2 -0.01 -0.09 -0.13 -0.04 1.69 1.41 3kklA1 LYS 193 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 3kklA1 LYS 193 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3kklA1 LYS 193 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 3kklA1 ASN 194 H 0.01 0.28 -0.93 -0.55 8.53 7.35 3kklA1 ASN 194 HA -0.00 0.10 0.68 -0.75 4.76 4.79 3kklA1 ASN 194 HB2 0.02 0.09 -0.09 -0.04 2.88 2.85 3kklA1 ASN 194 HB3 -0.01 -0.13 0.10 -0.04 2.79 2.71 3kklA1 ASN 194 HD21 0.02 -0.16 -0.11 -0.04 7.03 6.74 3kklA1 ASN 194 HD22 0.02 0.61 -0.30 -0.04 7.74 8.03 3kklA1 GLY 195 H 0.00 0.39 0.15 -0.55 8.43 8.42 3kklA1 GLY 195 HA2 0.00 0.03 0.38 -0.51 4.01 3.91 3kklA1 GLY 195 HA3 -0.01 -0.00 0.57 -0.51 4.01 4.06 3kklA1 ALA 196 H 0.01 0.59 -0.05 -0.55 8.40 8.40 3kklA1 ALA 196 HA -0.00 0.19 1.01 -0.75 4.34 4.78 3kklA1 ALA 196 HB3 0.02 0.00 -0.06 -0.04 1.41 1.33 3kklA1 LYS 197 H 0.01 0.76 0.29 -0.55 8.42 8.93 3kklA1 LYS 197 HA 0.05 0.11 0.93 -0.75 4.32 4.66 3kklA1 LYS 197 HB2 0.01 0.04 -0.04 -0.04 1.87 1.83 3kklA1 LYS 197 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 3kklA1 LYS 197 HG2 0.00 0.05 -0.24 -0.04 1.46 1.24 3kklA1 LYS 197 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.42 3kklA1 LYS 197 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 3kklA1 LYS 197 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.53 3kklA1 LYS 197 HE2 -0.00 0.05 -0.08 -0.04 2.99 2.91 3kklA1 LYS 197 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3kklA1 TYR 198 H 0.15 0.15 0.04 -0.55 8.29 8.08 3kklA1 TYR 198 HA 0.02 0.28 0.74 -0.75 4.56 4.84 3kklA1 TYR 198 HB2 0.01 0.02 -0.04 -0.04 3.06 3.01 3kklA1 TYR 198 HB3 -0.00 -0.02 0.07 -0.04 2.98 2.99 3kklA1 TYR 198 HD2 -0.00 0.06 -0.28 -0.04 7.15 6.89 3kklA1 TYR 198 HE2 -0.04 -0.06 -0.28 -0.04 6.85 6.43 3kklA1 LEU 199 H -0.55 0.65 0.27 -0.55 8.37 8.19 3kklA1 LEU 199 HA -0.24 0.12 0.91 -0.75 4.35 4.39 3kklA1 LEU 199 HB2 -0.10 -0.03 -0.05 -0.04 1.64 1.41 3kklA1 LEU 199 HB3 -0.04 0.02 -0.09 -0.04 1.64 1.49 3kklA1 LEU 199 HG -0.08 0.04 -0.29 -0.04 1.64 1.27 3kklA1 LEU 199 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.73 3kklA1 LEU 199 HD23 -0.04 0.04 -0.17 -0.04 0.89 0.68 3kklA1 ALA 200 H -0.22 0.16 0.07 -0.55 8.40 7.87 3kklA1 ALA 200 HA -0.25 0.07 0.46 -0.75 4.34 3.87 3kklA1 ALA 200 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 3kklA1 PRO 201 HA -1.00 0.13 0.60 -0.51 4.44 3.67 3kklA1 PRO 201 HB2 -0.25 -0.00 0.04 -0.04 2.28 2.02 3kklA1 PRO 201 HB3 -0.28 0.02 0.04 -0.04 2.02 1.76 3kklA1 PRO 201 HG2 -0.20 -0.06 -0.30 -0.04 2.03 1.44 3kklA1 PRO 201 HG3 -0.14 0.06 0.01 -0.04 2.03 1.92 3kklA1 PRO 201 HD2 -0.07 0.00 0.21 -0.04 3.68 3.78 3kklA1 PRO 201 HD3 -0.02 0.16 0.17 -0.04 3.65 3.92 3kklA1 ILE 202 H -0.38 0.10 0.09 -0.55 8.25 7.51 3kklA1 ILE 202 HA -0.25 0.16 0.56 -0.75 4.18 3.89 3kklA1 ILE 202 HB -0.58 -0.09 0.11 -0.04 1.89 1.29 3kklA1 ILE 202 HG12 -0.21 0.06 0.02 -0.04 1.49 1.32 3kklA1 ILE 202 HG13 -0.29 -0.04 0.06 -0.04 1.21 0.90 3kklA1 ILE 202 HG23 -0.39 0.01 -0.06 -0.04 0.93 0.45 3kklA1 ILE 202 HD13 -0.15 0.01 0.02 -0.04 0.88 0.73 3kklA1 HIS 203 H -0.25 0.07 0.03 -0.55 8.41 7.72 3kklA1 HIS 203 HA -0.01 0.34 0.89 -0.75 4.63 5.10 3kklA1 HIS 203 HB2 0.09 -0.14 -0.06 -0.04 3.26 3.12 3kklA1 HIS 203 HB3 0.16 0.06 0.03 -0.04 3.20 3.40 3kklA1 HIS 203 HD2 0.04 0.08 -0.09 -0.04 6.97 6.96 3kklA1 HIS 203 HE1 0.01 0.05 -0.02 -0.04 7.75 7.74 3kklA1 PRO 204 HA -0.42 0.11 0.24 -0.51 4.44 3.86 3kklA1 PRO 204 HB2 -1.65 0.05 0.03 -0.04 2.28 0.67 3kklA1 PRO 204 HB3 -1.09 -0.05 0.13 -0.04 2.02 0.97 3kklA1 PRO 204 HG2 -0.15 0.13 -0.19 -0.04 2.03 1.78 3kklA1 PRO 204 HG3 -0.25 -0.02 -0.10 -0.04 2.03 1.62 3kklA1 PRO 204 HD2 0.26 0.12 0.13 -0.04 3.68 4.14 3kklA1 PRO 204 HD3 0.06 0.27 0.17 -0.04 3.65 4.10 3kklA1 TRP 205 H 0.26 0.05 -0.63 -0.55 7.97 7.11 3kklA1 TRP 205 HA 0.10 0.12 0.69 -0.75 4.62 4.77 3kklA1 TRP 205 HB2 0.05 0.04 -0.01 -0.04 3.23 3.27 3kklA1 TRP 205 HB3 0.06 0.01 0.11 -0.04 3.23 3.36 3kklA1 TRP 205 HD1 0.09 -0.09 0.01 -0.04 7.22 7.19 3kklA1 TRP 205 HE1 0.20 -0.05 -0.02 -0.04 10.20 10.29 3kklA1 TRP 205 HE3 0.06 0.01 -0.03 -0.04 7.59 7.58 3kklA1 TRP 205 HZ2 0.35 -0.01 -0.03 -0.04 7.44 7.71 3kklA1 TRP 205 HZ3 0.07 0.06 0.01 -0.04 7.13 7.22 3kklA1 TRP 205 HH2 0.18 0.08 -0.03 -0.04 7.19 7.38 3kklA1 ASP 206 H 0.09 0.63 -0.17 -0.55 8.40 8.40 3kklA1 ASP 206 HA 0.16 0.08 0.68 -0.75 4.63 4.79 3kklA1 ASP 206 HB2 -0.02 0.01 0.06 -0.04 2.71 2.72 3kklA1 ASP 206 HB3 0.07 0.15 -0.08 -0.04 2.70 2.80 3kklA1 ASP 207 H 0.12 0.18 0.14 -0.55 8.40 8.30 3kklA1 ASP 207 HA 0.12 -0.08 0.51 -0.75 4.63 4.42 3kklA1 ASP 207 HB2 0.10 0.05 0.07 -0.04 2.71 2.88 3kklA1 ASP 207 HB3 0.10 0.02 0.18 -0.04 2.70 2.96 3kklA1 TYR 208 H 0.15 0.07 0.20 -0.55 8.29 8.16 3kklA1 TYR 208 HA 0.00 0.24 0.86 -0.75 4.56 4.90 3kklA1 TYR 208 HB2 -0.01 -0.04 -0.42 -0.04 3.06 2.55 3kklA1 TYR 208 HB3 -0.03 -0.09 -0.02 -0.04 2.98 2.80 3kklA1 TYR 208 HD2 -0.05 -0.01 -0.06 -0.04 7.15 6.98 3kklA1 TYR 208 HE2 -0.10 0.09 -0.23 -0.04 6.85 6.57 3kklA1 SER 209 H -0.65 0.37 0.19 -0.55 8.46 7.83 3kklA1 SER 209 HA -0.16 0.20 1.02 -0.75 4.49 4.79 3kklA1 SER 209 HB2 -0.08 -0.09 -0.18 -0.04 3.95 3.55 3kklA1 SER 209 HB3 -0.10 0.11 -0.33 -0.04 3.93 3.57 3kklA1 ILE 210 H -0.13 0.68 0.37 -0.55 8.25 8.62 3kklA1 ILE 210 HA -0.17 0.15 0.89 -0.75 4.18 4.29 3kklA1 ILE 210 HB -0.11 -0.12 0.03 -0.04 1.89 1.65 3kklA1 ILE 210 HG12 -0.37 -0.15 -0.49 -0.04 1.49 0.44 3kklA1 ILE 210 HG13 -0.16 0.00 -0.34 -0.04 1.21 0.68 3kklA1 ILE 210 HG23 -0.07 0.03 -0.36 -0.04 0.93 0.48 3kklA1 ILE 210 HD13 -0.24 0.05 -0.10 -0.04 0.88 0.56 3kklA1 THR 211 H -0.07 0.20 0.14 -0.55 8.28 8.01 3kklA1 THR 211 HA -0.02 0.21 0.82 -0.75 4.39 4.64 3kklA1 THR 211 HB -0.03 -0.05 0.18 -0.04 4.32 4.38 3kklA1 THR 211 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.05 3kklA1 ASP 212 H -0.02 0.80 0.02 -0.55 8.40 8.66 3kklA1 ASP 212 HA -0.02 0.09 0.88 -0.75 4.63 4.83 3kklA1 ASP 212 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.62 3kklA1 ASP 212 HB3 -0.03 0.11 0.26 -0.04 2.70 3.00 3kklA1 GLY 213 H -0.00 0.17 -0.03 -0.55 8.43 8.02 3kklA1 GLY 213 HA2 0.01 0.06 0.35 -0.51 4.01 3.91 3kklA1 GLY 213 HA3 0.02 0.05 0.54 -0.51 4.01 4.11 3kklA1 LYS 214 H 0.08 0.16 0.21 -0.55 8.42 8.32 3kklA1 LYS 214 HA 0.06 0.22 0.88 -0.75 4.32 4.72 3kklA1 LYS 214 HB2 0.01 -0.03 0.12 -0.04 1.87 1.94 3kklA1 LYS 214 HB3 0.05 0.10 0.17 -0.04 1.79 2.07 3kklA1 LYS 214 HG2 -0.01 -0.17 -0.36 -0.04 1.46 0.87 3kklA1 LYS 214 HG3 -0.12 -0.03 -0.00 -0.04 1.46 1.27 3kklA1 LYS 214 HD2 -0.05 0.13 -0.20 -0.04 1.69 1.53 3kklA1 LYS 214 HD3 -0.01 0.23 -0.10 -0.04 1.68 1.76 3kklA1 LYS 214 HE2 -0.04 -0.14 -0.03 -0.04 2.99 2.73 3kklA1 LYS 214 HE3 -0.11 -0.09 -0.00 -0.04 2.99 2.75 3kklA1 LEU 215 H 0.05 0.44 -0.23 -0.55 8.37 8.09 3kklA1 LEU 215 HA -0.01 0.28 0.99 -0.75 4.35 4.85 3kklA1 LEU 215 HB2 -0.21 -0.01 0.02 -0.04 1.64 1.41 3kklA1 LEU 215 HB3 -0.07 0.13 0.19 -0.04 1.64 1.85 3kklA1 LEU 215 HG -0.12 -0.04 -0.39 -0.04 1.64 1.06 3kklA1 LEU 215 HD13 -0.51 0.01 -0.11 -0.04 0.93 0.27 3kklA1 LEU 215 HD23 -0.30 -0.01 -0.15 -0.04 0.89 0.39 3kklA1 VAL 216 H 0.03 0.70 0.33 -0.55 8.24 8.75 3kklA1 VAL 216 HA -0.01 0.29 1.08 -0.75 4.13 4.74 3kklA1 VAL 216 HB 0.05 0.03 0.07 -0.04 2.12 2.22 3kklA1 VAL 216 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 3kklA1 VAL 216 HG23 0.02 -0.00 -0.36 -0.04 0.95 0.57 3kklA1 THR 217 H -0.02 0.50 0.40 -0.55 8.28 8.62 3kklA1 THR 217 HA 0.01 0.29 1.17 -0.75 4.39 5.10 3kklA1 THR 217 HB 0.05 0.08 -0.00 -0.04 4.32 4.41 3kklA1 THR 217 HG23 0.23 0.02 -0.17 -0.04 1.22 1.26 3kklA1 GLY 218 H -0.02 0.49 0.38 -0.55 8.43 8.73 3kklA1 GLY 218 HA2 -0.03 0.31 1.00 -0.51 4.01 4.78 3kklA1 GLY 218 HA3 0.00 -0.03 0.25 -0.51 4.01 3.73 3kklA1 VAL 219 H 0.06 0.35 0.32 -0.55 8.24 8.42 3kklA1 VAL 219 HA 0.06 0.05 0.23 -0.75 4.13 3.71 3kklA1 VAL 219 HB 0.08 0.06 0.25 -0.04 2.12 2.47 3kklA1 VAL 219 HG13 -0.07 -0.00 -0.04 -0.04 0.97 0.82 3kklA1 VAL 219 HG23 0.16 0.03 0.01 -0.04 0.95 1.12 3kklA1 ASN 220 H 0.04 0.23 0.13 -0.55 8.53 8.38 3kklA1 ASN 220 HA -0.07 0.07 0.78 -0.75 4.76 4.79 3kklA1 ASN 220 HB2 0.01 -0.12 0.12 -0.04 2.88 2.85 3kklA1 ASN 220 HB3 0.07 0.25 -0.15 -0.04 2.79 2.91 3kklA1 ASN 220 HD21 0.04 0.35 -0.25 -0.04 7.03 7.13 3kklA1 ASN 220 HD22 -0.12 0.60 0.17 -0.04 7.74 8.35 3kklA1 ALA 221 H -0.19 0.19 0.15 -0.55 8.40 8.00 3kklA1 ALA 221 HA 0.02 0.06 0.44 -0.75 4.34 4.11 3kklA1 ALA 221 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 3kklA1 ASN 222 H 0.08 0.12 -0.22 -0.55 8.53 7.97 3kklA1 ASN 222 HA 0.09 0.11 0.42 -0.75 4.76 4.63 3kklA1 ASN 222 HB2 0.14 0.01 -0.11 -0.04 2.88 2.88 3kklA1 ASN 222 HB3 0.12 0.03 -0.02 -0.04 2.79 2.87 3kklA1 ASN 222 HD21 0.19 -0.01 0.04 -0.04 7.03 7.21 3kklA1 ASN 222 HD22 0.24 0.47 0.07 -0.04 7.74 8.48 3kklA1 SER 223 H 0.08 0.32 -0.50 -0.55 8.46 7.81 3kklA1 SER 223 HA 0.10 0.16 0.63 -0.75 4.49 4.63 3kklA1 SER 223 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 3kklA1 SER 223 HB3 0.06 0.14 0.14 -0.04 3.93 4.22 3kklA1 SER 224 H 0.11 0.57 -0.30 -0.55 8.46 8.30 3kklA1 SER 224 HA 0.22 0.01 0.13 -0.75 4.49 4.09 3kklA1 SER 224 HB2 0.11 0.02 -0.05 -0.04 3.95 3.99 3kklA1 SER 224 HB3 0.15 0.06 0.02 -0.04 3.93 4.11 3kklA1 TYR 225 H 0.18 0.15 -0.22 -0.55 8.29 7.85 3kklA1 TYR 225 HA -0.06 0.15 0.39 -0.75 4.56 4.29 3kklA1 TYR 225 HB2 -0.00 0.02 0.02 -0.04 3.06 3.06 3kklA1 TYR 225 HB3 0.01 -0.01 0.06 -0.04 2.98 2.99 3kklA1 TYR 225 HD2 -0.01 -0.02 -0.13 -0.04 7.15 6.94 3kklA1 TYR 225 HE2 0.03 0.05 -0.07 -0.04 6.85 6.82 3kklA1 SER 226 H 0.18 0.08 -0.18 -0.55 8.46 8.00 3kklA1 SER 226 HA -0.01 0.09 0.32 -0.75 4.49 4.13 3kklA1 SER 226 HB2 0.05 0.09 0.02 -0.04 3.95 4.07 3kklA1 SER 226 HB3 0.01 0.04 -0.13 -0.04 3.93 3.81 3kklA1 THR 227 H 0.02 0.43 -0.51 -0.55 8.28 7.67 3kklA1 THR 227 HA -0.01 0.05 -0.01 -0.75 4.39 3.67 3kklA1 THR 227 HB 0.23 0.03 -0.14 -0.04 4.32 4.40 3kklA1 THR 227 HG23 0.01 0.00 -0.38 -0.04 1.22 0.82 3kklA1 THR 228 H -0.11 0.41 -0.21 -0.55 8.28 7.82 3kklA1 THR 228 HA -0.21 0.08 0.57 -0.75 4.39 4.08 3kklA1 THR 228 HB -1.34 0.02 -0.03 -0.04 4.32 2.94 3kklA1 THR 228 HG23 -0.49 0.19 0.04 -0.04 1.22 0.91 3kklA1 ILE 229 H -0.50 0.71 -0.09 -0.55 8.25 7.82 3kklA1 ILE 229 HA -0.45 0.07 0.56 -0.75 4.18 3.60 3kklA1 ILE 229 HB -0.36 0.04 0.10 -0.04 1.89 1.63 3kklA1 ILE 229 HG12 -1.21 0.06 -0.00 -0.04 1.49 0.29 3kklA1 ILE 229 HG13 -0.80 -0.07 -0.07 -0.04 1.21 0.23 3kklA1 ILE 229 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.61 3kklA1 ILE 229 HD13 -0.36 0.01 -0.04 -0.04 0.88 0.44 3kklA1 ARG 230 H -0.14 0.73 -0.11 -0.55 8.46 8.39 3kklA1 ARG 230 HA -0.06 0.01 0.41 -0.75 4.34 3.94 3kklA1 ARG 230 HB2 -0.04 0.07 -0.01 -0.04 1.90 1.88 3kklA1 ARG 230 HB3 -0.03 -0.00 -0.14 -0.04 1.80 1.59 3kklA1 ARG 230 HG2 -0.05 -0.02 -0.08 -0.04 1.67 1.48 3kklA1 ARG 230 HG3 -0.06 0.15 -0.09 -0.04 1.67 1.63 3kklA1 ARG 230 HD2 -0.06 -0.02 -0.32 -0.04 3.22 2.78 3kklA1 ARG 230 HD3 -0.05 0.01 -0.45 -0.04 3.22 2.69 3kklA1 ALA 231 H -0.09 0.29 -0.47 -0.55 8.40 7.58 3kklA1 ALA 231 HA 0.03 0.05 0.20 -0.75 4.34 3.88 3kklA1 ALA 231 HB3 0.08 0.01 -0.02 -0.04 1.41 1.44 3kklA1 ILE 232 H -0.20 0.55 -0.17 -0.55 8.25 7.88 3kklA1 ILE 232 HA -0.02 0.03 0.35 -0.75 4.18 3.78 3kklA1 ILE 232 HB -0.27 0.05 0.15 -0.04 1.89 1.78 3kklA1 ILE 232 HG12 -0.46 -0.01 -0.05 -0.04 1.49 0.92 3kklA1 ILE 232 HG13 -0.52 0.02 -0.02 -0.04 1.21 0.65 3kklA1 ILE 232 HG23 0.15 -0.00 -0.13 -0.04 0.93 0.91 3kklA1 ILE 232 HD13 -0.64 -0.03 -0.17 -0.04 0.88 -0.01 3kklA1 ASN 233 H -0.02 0.54 -0.19 -0.55 8.53 8.32 3kklA1 ASN 233 HA 0.19 0.02 0.38 -0.75 4.76 4.60 3kklA1 ASN 233 HB2 0.01 0.05 0.07 -0.04 2.88 2.96 3kklA1 ASN 233 HB3 0.04 -0.05 -0.04 -0.04 2.79 2.70 3kklA1 ASN 233 HD21 -0.02 -0.07 -0.09 -0.04 7.03 6.81 3kklA1 ASN 233 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.53 3kklA1 ALA 234 H 0.03 0.68 -0.13 -0.55 8.40 8.45 3kklA1 ALA 234 HA 0.04 -0.05 0.38 -0.75 4.34 3.96 3kklA1 ALA 234 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 3kklA1 LEU 235 H 0.04 0.37 -0.48 -0.55 8.37 7.75 3kklA1 LEU 235 HA -0.05 0.09 0.42 -0.75 4.35 4.06 3kklA1 LEU 235 HB2 -0.03 0.13 0.15 -0.04 1.64 1.85 3kklA1 LEU 235 HB3 -0.54 -0.01 -0.01 -0.04 1.64 1.04 3kklA1 LEU 235 HG 0.04 -0.03 0.02 -0.04 1.64 1.62 3kklA1 LEU 235 HD13 0.10 -0.04 -0.03 -0.04 0.93 0.91 3kklA1 LEU 235 HD23 -0.08 0.01 0.13 -0.04 0.89 0.91 3kklA1 TYR 236 H 0.18 0.37 -0.27 -0.55 8.29 8.03 3kklA1 TYR 236 HA 0.03 0.18 0.74 -0.75 4.56 4.75 3kklA1 TYR 236 HB2 0.03 0.03 0.07 -0.04 3.06 3.14 3kklA1 TYR 236 HB3 0.02 -0.07 0.15 -0.04 2.98 3.04 3kklA1 TYR 236 HD2 0.04 0.05 0.05 -0.04 7.15 7.25 3kklA1 TYR 236 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.86 3kklA1 SER 237 H 0.07 0.36 -0.43 -0.55 8.46 7.91 3kklA1 SER 237 HA 0.06 0.09 0.44 -0.75 4.49 4.31 3kklA1 SER 237 HB2 0.02 -0.10 0.04 -0.04 3.95 3.88 3kklA1 SER 237 HB3 0.04 0.00 0.02 -0.04 3.93 3.95