============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 2 1.000 -35.437 -16.330 12.708 -99.200 -91.000 PHE 6 1.000 -31.138 -7.802 10.576 -99.200 -91.000 PHE 47 1.000 4.082 -8.230 1.146 -99.200 -91.000 HIS 59 0.900 1.545 -5.338 13.888 -99.200 -91.000 PHE 65 1.000 5.043 -11.738 6.101 -99.200 -91.000 HIS 75 0.900 6.152 3.951 9.189 -99.200 -91.000 PHE 78 1.000 -1.586 0.077 3.720 -99.200 -91.000 PHE 85 1.000 -8.452 -3.509 -0.181 -99.200 -91.000 TYR 97 0.840 6.826 8.951 1.107 -99.200 -91.000 PHE 119 1.000 12.909 -3.369 1.706 -99.200 -91.000 PHE 123 1.000 -4.060 -0.428 -4.457 -99.200 -91.000 HIS 127 0.900 -4.712 -4.383 -13.721 -99.200 -91.000 HIS 135 0.900 0.132 -7.994 -25.501 -99.200 -91.000 HIS 136 0.900 5.344 -10.176 -33.661 -99.200 -91.000 HIS 137 0.900 -0.573 -5.940 -33.457 -99.200 -91.000 HIS 138 0.900 1.214 -12.388 -38.279 -99.200 -91.000 HIS 139 0.900 3.125 -4.020 -42.742 -99.200 -91.000 HIS 140 0.900 5.178 -2.829 -36.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kklA8 VAL 24 HA -0.04 -0.10 0.23 -0.75 4.13 3.47 2kklA8 VAL 24 HB -0.07 -0.14 0.01 -0.04 2.12 1.87 2kklA8 VAL 24 HG13 -0.03 0.02 0.04 -0.04 0.97 0.95 2kklA8 VAL 24 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 2kklA8 PHE 25 H -0.49 -0.21 0.21 -0.55 8.34 7.29 2kklA8 PHE 25 HA 0.04 0.20 0.67 -0.75 4.62 4.78 2kklA8 PHE 25 HB2 0.03 0.00 0.07 -0.04 3.15 3.22 2kklA8 PHE 25 HB3 0.02 0.13 -0.16 -0.04 3.06 3.01 2kklA8 PHE 25 HD2 0.03 0.05 -0.23 -0.04 7.28 7.09 2kklA8 PHE 25 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 2kklA8 PHE 25 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 2kklA8 ARG 26 H -0.95 -0.14 0.23 -0.55 8.46 7.05 2kklA8 ARG 26 HA 0.07 0.19 0.72 -0.75 4.34 4.57 2kklA8 ARG 26 HB2 -0.70 -0.01 0.09 -0.04 1.90 1.23 2kklA8 ARG 26 HB3 -0.46 0.08 0.06 -0.04 1.80 1.44 2kklA8 ARG 26 HG2 -0.30 -0.04 0.07 -0.04 1.67 1.36 2kklA8 ARG 26 HG3 0.05 0.02 0.09 -0.04 1.67 1.79 2kklA8 ARG 26 HD2 -0.18 0.03 0.02 -0.04 3.22 3.04 2kklA8 ARG 26 HD3 -0.08 -0.04 0.02 -0.04 3.22 3.08 2kklA8 ALA 27 H -0.18 -0.12 -0.12 -0.55 8.40 7.43 2kklA8 ALA 27 HA -0.08 0.05 0.23 -0.75 4.34 3.80 2kklA8 ALA 27 HB3 0.15 0.05 -0.08 -0.04 1.41 1.50 2kklA8 ASP 28 H -0.07 0.13 0.02 -0.55 8.40 7.93 2kklA8 ASP 28 HA -0.43 0.03 0.57 -0.75 4.63 4.04 2kklA8 ASP 28 HB2 -0.14 0.06 -0.25 -0.04 2.71 2.33 2kklA8 ASP 28 HB3 -0.09 -0.01 0.07 -0.04 2.70 2.63 2kklA8 PHE 29 H -1.46 0.09 0.12 -0.55 8.34 6.53 2kklA8 PHE 29 HA -0.02 0.25 0.89 -0.75 4.62 4.98 2kklA8 PHE 29 HB2 -0.01 0.04 0.01 -0.04 3.15 3.15 2kklA8 PHE 29 HB3 -0.01 0.03 0.05 -0.04 3.06 3.09 2kklA8 PHE 29 HD2 -0.01 0.01 0.03 -0.04 7.28 7.26 2kklA8 PHE 29 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 2kklA8 PHE 29 HZ -0.00 -0.01 0.07 -0.04 7.32 7.34 2kklA8 LEU 30 H -0.24 -0.01 0.18 -0.55 8.37 7.76 2kklA8 LEU 30 HA 0.06 0.24 0.78 -0.75 4.35 4.68 2kklA8 LEU 30 HB2 0.09 0.02 0.10 -0.04 1.64 1.81 2kklA8 LEU 30 HB3 0.27 -0.00 0.04 -0.04 1.64 1.90 2kklA8 LEU 30 HG 0.01 -0.12 0.10 -0.04 1.64 1.58 2kklA8 LEU 30 HD13 -0.01 -0.01 -0.27 -0.04 0.93 0.60 2kklA8 LEU 30 HD23 0.27 0.01 0.01 -0.04 0.89 1.14 2kklA8 SER 31 H -0.35 -0.16 -0.04 -0.55 8.46 7.37 2kklA8 SER 31 HA -0.10 0.05 0.47 -0.75 4.49 4.16 2kklA8 SER 31 HB2 -0.15 -0.07 0.08 -0.04 3.95 3.77 2kklA8 SER 31 HB3 -0.29 0.00 0.09 -0.04 3.93 3.70 2kklA8 GLU 32 H -0.07 -0.10 0.18 -0.55 8.60 8.06 2kklA8 GLU 32 HA -0.05 0.26 0.75 -0.75 4.29 4.49 2kklA8 GLU 32 HB2 -0.03 0.08 -0.12 -0.04 2.09 1.99 2kklA8 GLU 32 HB3 -0.03 -0.10 -0.01 -0.04 1.99 1.81 2kklA8 GLU 32 HG2 -0.02 -0.00 -0.25 -0.04 2.34 2.03 2kklA8 GLU 32 HG3 -0.02 0.06 0.01 -0.04 2.34 2.34 2kklA8 LEU 33 H -0.06 -0.18 0.13 -0.55 8.37 7.71 2kklA8 LEU 33 HA -0.04 -0.04 0.39 -0.75 4.35 3.90 2kklA8 LEU 33 HB2 -0.05 0.15 -0.13 -0.04 1.64 1.56 2kklA8 LEU 33 HB3 -0.05 0.05 0.03 -0.04 1.64 1.63 2kklA8 LEU 33 HG -0.09 -0.15 -0.16 -0.04 1.64 1.20 2kklA8 LEU 33 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.75 2kklA8 LEU 33 HD23 -0.07 -0.00 0.05 -0.04 0.89 0.83 2kklA8 ASP 34 H -0.03 -0.02 0.03 -0.55 8.40 7.83 2kklA8 ASP 34 HA -0.02 0.10 0.42 -0.75 4.63 4.38 2kklA8 ASP 34 HB2 -0.01 0.02 0.02 -0.04 2.71 2.69 2kklA8 ASP 34 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.67 2kklA8 ALA 35 H -0.01 0.10 0.02 -0.55 8.40 7.96 2kklA8 ALA 35 HA -0.01 0.04 0.44 -0.75 4.34 4.05 2kklA8 ALA 35 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.35 2kklA8 PRO 36 HA -0.01 -0.00 0.42 -0.51 4.44 4.34 2kklA8 PRO 36 HB2 -0.00 0.09 -0.00 -0.04 2.28 2.32 2kklA8 PRO 36 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2kklA8 PRO 36 HG2 -0.00 0.04 0.05 -0.04 2.03 2.07 2kklA8 PRO 36 HG3 -0.01 0.00 0.07 -0.04 2.03 2.06 2kklA8 PRO 36 HD2 -0.01 0.13 0.11 -0.04 3.68 3.87 2kklA8 PRO 36 HD3 -0.01 0.04 0.05 -0.04 3.65 3.69 2kklA8 ALA 37 H -0.00 0.05 0.18 -0.55 8.40 8.08 2kklA8 ALA 37 HA -0.00 0.02 0.44 -0.75 4.34 4.04 2kklA8 ALA 37 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2kklA8 GLN 38 H -0.00 0.03 0.17 -0.55 8.47 8.12 2kklA8 GLN 38 HA -0.00 0.18 0.78 -0.75 4.36 4.56 2kklA8 GLN 38 HB2 -0.00 0.08 0.05 -0.04 2.15 2.23 2kklA8 GLN 38 HB3 -0.00 -0.14 0.22 -0.04 2.02 2.05 2kklA8 GLN 38 HG2 -0.00 -0.04 -0.25 -0.04 2.40 2.07 2kklA8 GLN 38 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.36 2kklA8 GLN 38 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2kklA8 GLN 38 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 2kklA8 ALA 39 H -0.00 0.03 0.17 -0.55 8.40 8.04 2kklA8 ALA 39 HA -0.01 0.03 0.47 -0.75 4.34 4.08 2kklA8 ALA 39 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 2kklA8 GLY 40 H -0.01 0.08 0.20 -0.55 8.43 8.16 2kklA8 GLY 40 HA2 -0.01 0.20 0.57 -0.51 4.01 4.25 2kklA8 GLY 40 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 2kklA8 THR 41 H -0.01 -0.09 -0.21 -0.55 8.28 7.42 2kklA8 THR 41 HA -0.01 0.11 0.53 -0.75 4.39 4.27 2kklA8 THR 41 HB -0.01 0.02 0.06 -0.04 4.32 4.35 2kklA8 THR 41 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.20 2kklA8 GLU 42 H -0.01 0.19 0.11 -0.55 8.60 8.35 2kklA8 GLU 42 HA -0.00 0.07 0.56 -0.75 4.29 4.16 2kklA8 GLU 42 HB2 -0.00 0.23 -0.30 -0.04 2.09 1.97 2kklA8 GLU 42 HB3 -0.00 -0.00 0.03 -0.04 1.99 1.98 2kklA8 GLU 42 HG2 0.00 0.08 -0.02 -0.04 2.34 2.35 2kklA8 GLU 42 HG3 0.00 -0.26 -0.10 -0.04 2.34 1.94 2kklA8 SER 43 H -0.00 0.21 0.09 -0.55 8.46 8.22 2kklA8 SER 43 HA -0.01 0.10 0.55 -0.75 4.49 4.38 2kklA8 SER 43 HB2 -0.01 0.07 0.22 -0.04 3.95 4.19 2kklA8 SER 43 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.98 2kklA8 ALA 44 H -0.00 0.03 -1.12 -0.55 8.40 6.77 2kklA8 ALA 44 HA -0.00 0.14 0.43 -0.75 4.34 4.16 2kklA8 ALA 44 HB3 0.01 -0.00 0.02 -0.04 1.41 1.39 2kklA8 VAL 45 H -0.01 0.01 -0.58 -0.55 8.24 7.11 2kklA8 VAL 45 HA -0.01 -0.00 0.51 -0.75 4.13 3.88 2kklA8 VAL 45 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 2kklA8 VAL 45 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 2kklA8 VAL 45 HG23 -0.01 0.05 0.08 -0.04 0.95 1.03 2kklA8 SER 46 H -0.03 0.05 0.13 -0.55 8.46 8.07 2kklA8 SER 46 HA -0.04 -0.10 0.40 -0.75 4.49 4.00 2kklA8 SER 46 HB2 -0.03 -0.05 -0.15 -0.04 3.95 3.69 2kklA8 SER 46 HB3 -0.02 0.25 0.06 -0.04 3.93 4.18 2kklA8 GLY 47 H -0.03 -0.15 0.15 -0.55 8.43 7.86 2kklA8 GLY 47 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 2kklA8 GLY 47 HA3 -0.02 0.17 0.40 -0.51 4.01 4.05 2kklA8 VAL 48 H -0.04 -0.09 0.17 -0.55 8.24 7.73 2kklA8 VAL 48 HA -0.05 0.09 0.36 -0.75 4.13 3.78 2kklA8 VAL 48 HB -0.03 -0.06 0.09 -0.04 2.12 2.07 2kklA8 VAL 48 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 2kklA8 VAL 48 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 2kklA8 GLU 49 H -0.02 -0.07 -0.14 -0.55 8.60 7.81 2kklA8 GLU 49 HA -0.02 0.01 0.24 -0.75 4.29 3.78 2kklA8 GLU 49 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2kklA8 GLU 49 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.90 2kklA8 GLU 49 HG2 -0.01 -0.00 -0.05 -0.04 2.34 2.24 2kklA8 GLU 49 HG3 -0.01 0.05 -0.16 -0.04 2.34 2.18 2kklA8 GLY 50 H -0.01 0.04 0.05 -0.55 8.43 7.96 2kklA8 GLY 50 HA2 -0.01 -0.07 0.35 -0.51 4.01 3.76 2kklA8 GLY 50 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.85 2kklA8 LEU 51 H -0.02 0.22 0.26 -0.55 8.37 8.28 2kklA8 LEU 51 HA -0.03 0.01 0.39 -0.75 4.35 3.97 2kklA8 LEU 51 HB2 -0.07 0.19 -0.31 -0.04 1.64 1.41 2kklA8 LEU 51 HB3 -0.10 0.16 0.48 -0.04 1.64 2.14 2kklA8 LEU 51 HG -0.11 -0.43 0.11 -0.04 1.64 1.16 2kklA8 LEU 51 HD13 -0.04 0.03 -0.14 -0.04 0.93 0.73 2kklA8 LEU 51 HD23 -0.05 0.04 -0.03 -0.04 0.89 0.81 2kklA8 PRO 52 HA -0.01 0.08 0.45 -0.51 4.44 4.45 2kklA8 PRO 52 HB2 0.00 0.10 0.08 -0.04 2.28 2.42 2kklA8 PRO 52 HB3 -0.00 -0.05 0.09 -0.04 2.02 2.02 2kklA8 PRO 52 HG2 0.01 0.08 0.01 -0.04 2.03 2.08 2kklA8 PRO 52 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.03 2kklA8 PRO 52 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 2kklA8 PRO 52 HD3 -0.01 0.03 0.19 -0.04 3.65 3.81 2kklA8 PRO 53 HA 0.03 0.03 0.44 -0.51 4.44 4.43 2kklA8 PRO 53 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 2kklA8 PRO 53 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 2kklA8 PRO 53 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2kklA8 PRO 53 HG3 0.01 0.03 0.13 -0.04 2.03 2.16 2kklA8 PRO 53 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 2kklA8 PRO 53 HD3 0.00 0.12 0.24 -0.04 3.65 3.97 2kklA8 GLY 54 H 0.08 0.13 0.19 -0.55 8.43 8.28 2kklA8 GLY 54 HA2 -0.02 0.05 0.34 -0.51 4.01 3.86 2kklA8 GLY 54 HA3 0.02 0.17 0.75 -0.51 4.01 4.44 2kklA8 LEU 55 H 0.12 0.26 -0.15 -0.55 8.37 8.06 2kklA8 LEU 55 HA 0.34 0.25 0.91 -0.75 4.35 5.10 2kklA8 LEU 55 HB2 0.04 0.13 -0.01 -0.04 1.64 1.77 2kklA8 LEU 55 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.48 2kklA8 LEU 55 HG 0.11 0.03 -0.38 -0.04 1.64 1.36 2kklA8 LEU 55 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 2kklA8 LEU 55 HD23 0.08 0.04 -0.05 -0.04 0.89 0.92 2kklA8 ALA 56 H -0.16 0.29 0.24 -0.55 8.40 8.22 2kklA8 ALA 56 HA -0.21 0.10 0.68 -0.75 4.34 4.15 2kklA8 ALA 56 HB3 -0.31 0.01 -0.11 -0.04 1.41 0.96 2kklA8 LEU 57 H -0.42 0.49 0.30 -0.55 8.37 8.18 2kklA8 LEU 57 HA -0.20 0.31 0.91 -0.75 4.35 4.62 2kklA8 LEU 57 HB2 -0.13 -0.07 -0.15 -0.04 1.64 1.25 2kklA8 LEU 57 HB3 -0.14 -0.04 -0.23 -0.04 1.64 1.19 2kklA8 LEU 57 HG -0.22 0.14 0.07 -0.04 1.64 1.59 2kklA8 LEU 57 HD13 -0.12 -0.01 -0.34 -0.04 0.93 0.42 2kklA8 LEU 57 HD23 -0.11 -0.01 -0.17 -0.04 0.89 0.56 2kklA8 LEU 58 H -0.06 0.29 0.24 -0.55 8.37 8.29 2kklA8 LEU 58 HA -0.09 0.31 1.07 -0.75 4.35 4.88 2kklA8 LEU 58 HB2 0.05 -0.03 -0.01 -0.04 1.64 1.60 2kklA8 LEU 58 HB3 0.03 -0.02 -0.13 -0.04 1.64 1.48 2kklA8 LEU 58 HG 0.03 0.02 -0.34 -0.04 1.64 1.31 2kklA8 LEU 58 HD13 -0.16 0.03 -0.11 -0.04 0.93 0.64 2kklA8 LEU 58 HD23 0.05 -0.01 -0.26 -0.04 0.89 0.63 2kklA8 VAL 59 H -0.00 0.46 0.33 -0.55 8.24 8.48 2kklA8 VAL 59 HA -0.03 0.39 1.04 -0.75 4.13 4.78 2kklA8 VAL 59 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 2kklA8 VAL 59 HG13 -0.03 0.06 -0.03 -0.04 0.97 0.93 2kklA8 VAL 59 HG23 -0.06 0.03 -0.18 -0.04 0.95 0.69 2kklA8 VAL 60 H 0.00 0.43 0.23 -0.55 8.24 8.35 2kklA8 VAL 60 HA 0.06 0.23 0.65 -0.75 4.13 4.31 2kklA8 VAL 60 HB -0.00 -0.05 0.33 -0.04 2.12 2.35 2kklA8 VAL 60 HG13 0.05 -0.08 -0.19 -0.04 0.97 0.71 2kklA8 VAL 60 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 2kklA8 LYS 61 H 0.07 0.61 0.15 -0.55 8.42 8.70 2kklA8 LYS 61 HA 0.03 0.19 0.81 -0.75 4.32 4.60 2kklA8 LYS 61 HB2 0.04 0.02 -0.06 -0.04 1.87 1.83 2kklA8 LYS 61 HB3 0.05 -0.05 0.09 -0.04 1.79 1.85 2kklA8 LYS 61 HG2 0.03 -0.02 0.07 -0.04 1.46 1.51 2kklA8 LYS 61 HG3 0.03 0.04 0.03 -0.04 1.46 1.51 2kklA8 LYS 61 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 2kklA8 LYS 61 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2kklA8 LYS 61 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2kklA8 LYS 61 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2kklA8 ARG 62 H 0.06 0.17 -0.37 -0.55 8.46 7.77 2kklA8 ARG 62 HA 0.07 0.24 0.83 -0.75 4.34 4.73 2kklA8 ARG 62 HB2 0.21 -0.05 -0.06 -0.04 1.90 1.97 2kklA8 ARG 62 HB3 0.18 -0.09 -0.14 -0.04 1.80 1.70 2kklA8 ARG 62 HG2 0.18 0.03 0.00 -0.04 1.67 1.84 2kklA8 ARG 62 HG3 0.08 -0.16 0.17 -0.04 1.67 1.71 2kklA8 ARG 62 HD2 0.09 0.10 0.03 -0.04 3.22 3.39 2kklA8 ARG 62 HD3 0.10 -0.05 0.05 -0.04 3.22 3.28 2kklA8 GLY 63 H 0.06 0.15 0.13 -0.55 8.43 8.22 2kklA8 GLY 63 HA2 0.03 0.16 0.60 -0.51 4.01 4.29 2kklA8 GLY 63 HA3 0.03 0.05 0.35 -0.51 4.01 3.94 2kklA8 PRO 64 HA 0.04 0.16 0.49 -0.51 4.44 4.62 2kklA8 PRO 64 HB2 0.08 0.06 0.13 -0.04 2.28 2.51 2kklA8 PRO 64 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2kklA8 PRO 64 HG2 0.18 0.04 -0.14 -0.04 2.03 2.07 2kklA8 PRO 64 HG3 0.08 0.06 0.04 -0.04 2.03 2.16 2kklA8 PRO 64 HD2 0.10 -0.07 0.13 -0.04 3.68 3.79 2kklA8 PRO 64 HD3 0.05 0.15 0.18 -0.04 3.65 3.99 2kklA8 ASN 65 H 0.07 0.05 -0.70 -0.55 8.53 7.40 2kklA8 ASN 65 HA -0.02 0.22 0.62 -0.75 4.76 4.82 2kklA8 ASN 65 HB2 0.10 0.06 -0.31 -0.04 2.88 2.69 2kklA8 ASN 65 HB3 0.11 -0.11 -0.11 -0.04 2.79 2.64 2kklA8 ASN 65 HD21 -0.60 -0.08 -0.03 -0.04 7.03 6.27 2kklA8 ASN 65 HD22 -0.67 0.03 -0.01 -0.04 7.74 7.05 2kklA8 ALA 66 H 0.02 0.14 -0.13 -0.55 8.40 7.88 2kklA8 ALA 66 HA 0.00 0.09 0.58 -0.75 4.34 4.26 2kklA8 ALA 66 HB3 0.01 0.06 0.14 -0.04 1.41 1.57 2kklA8 GLY 67 H -0.03 0.26 0.22 -0.55 8.43 8.33 2kklA8 GLY 67 HA2 -0.05 -0.00 0.36 -0.51 4.01 3.81 2kklA8 GLY 67 HA3 -0.05 0.17 0.71 -0.51 4.01 4.34 2kklA8 SER 68 H -0.07 0.16 -0.39 -0.55 8.46 7.61 2kklA8 SER 68 HA -0.22 0.06 0.46 -0.75 4.49 4.03 2kklA8 SER 68 HB2 -0.06 0.00 0.16 -0.04 3.95 4.00 2kklA8 SER 68 HB3 -0.23 0.02 -0.01 -0.04 3.93 3.67 2kklA8 ARG 69 H -0.51 0.19 0.26 -0.55 8.46 7.85 2kklA8 ARG 69 HA -0.21 0.39 0.99 -0.75 4.34 4.76 2kklA8 ARG 69 HB2 -0.23 -0.05 0.08 -0.04 1.90 1.67 2kklA8 ARG 69 HB3 -0.17 -0.05 -0.01 -0.04 1.80 1.53 2kklA8 ARG 69 HG2 -0.12 0.05 -0.12 -0.04 1.67 1.44 2kklA8 ARG 69 HG3 -0.15 0.21 -0.36 -0.04 1.67 1.32 2kklA8 ARG 69 HD2 -0.10 -0.04 -0.07 -0.04 3.22 2.98 2kklA8 ARG 69 HD3 -0.08 -0.00 -0.05 -0.04 3.22 3.04 2kklA8 PHE 70 H -0.06 0.35 0.18 -0.55 8.34 8.25 2kklA8 PHE 70 HA -0.07 0.19 0.85 -0.75 4.62 4.84 2kklA8 PHE 70 HB2 -0.14 -0.09 0.09 -0.04 3.15 2.97 2kklA8 PHE 70 HB3 -0.11 0.04 -0.09 -0.04 3.06 2.86 2kklA8 PHE 70 HD2 -0.10 0.08 -0.14 -0.04 7.28 7.08 2kklA8 PHE 70 HE2 -0.42 0.01 -0.07 -0.04 7.38 6.85 2kklA8 PHE 70 HZ -0.38 0.00 -0.07 -0.04 7.32 6.83 2kklA8 LEU 71 H -0.02 0.18 0.07 -0.55 8.37 8.05 2kklA8 LEU 71 HA -0.12 0.19 0.79 -0.75 4.35 4.46 2kklA8 LEU 71 HB2 -0.06 0.07 -0.08 -0.04 1.64 1.53 2kklA8 LEU 71 HB3 -0.07 -0.06 -0.03 -0.04 1.64 1.44 2kklA8 LEU 71 HG -0.00 -0.06 0.16 -0.04 1.64 1.69 2kklA8 LEU 71 HD13 0.00 0.02 -0.26 -0.04 0.93 0.65 2kklA8 LEU 71 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 2kklA8 LEU 72 H -0.22 0.68 0.34 -0.55 8.37 8.62 2kklA8 LEU 72 HA -0.06 0.05 0.74 -0.75 4.35 4.33 2kklA8 LEU 72 HB2 -1.02 -0.02 0.25 -0.04 1.64 0.82 2kklA8 LEU 72 HB3 -0.21 0.03 0.04 -0.04 1.64 1.47 2kklA8 LEU 72 HG -0.35 0.12 -0.02 -0.04 1.64 1.35 2kklA8 LEU 72 HD13 -0.58 -0.02 -0.10 -0.04 0.93 0.19 2kklA8 LEU 72 HD23 -0.20 -0.00 -0.21 -0.04 0.89 0.43 2kklA8 ASP 73 H 0.04 0.25 0.07 -0.55 8.40 8.21 2kklA8 ASP 73 HA 0.12 0.23 0.74 -0.75 4.63 4.96 2kklA8 ASP 73 HB2 0.03 0.01 -0.08 -0.04 2.71 2.63 2kklA8 ASP 73 HB3 0.04 0.00 0.02 -0.04 2.70 2.72 2kklA8 GLN 74 H 0.13 0.07 -0.23 -0.55 8.47 7.90 2kklA8 GLN 74 HA 0.06 0.20 0.83 -0.75 4.36 4.70 2kklA8 GLN 74 HB2 0.07 -0.05 -0.06 -0.04 2.15 2.07 2kklA8 GLN 74 HB3 0.05 -0.02 0.03 -0.04 2.02 2.04 2kklA8 GLN 74 HG2 0.04 0.08 -0.03 -0.04 2.40 2.45 2kklA8 GLN 74 HG3 0.05 -0.10 -0.39 -0.04 2.39 1.91 2kklA8 GLN 74 HE21 0.03 0.00 -0.03 -0.04 6.97 6.93 2kklA8 GLN 74 HE22 0.03 0.18 0.02 -0.04 7.69 7.89 2kklA8 ALA 75 H 0.05 0.16 0.10 -0.55 8.40 8.16 2kklA8 ALA 75 HA 0.03 0.09 0.37 -0.75 4.34 4.08 2kklA8 ALA 75 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 2kklA8 ILE 76 H 0.05 0.09 -0.08 -0.55 8.25 7.76 2kklA8 ILE 76 HA 0.10 0.30 0.96 -0.75 4.18 4.78 2kklA8 ILE 76 HB 0.02 -0.05 0.10 -0.04 1.89 1.92 2kklA8 ILE 76 HG12 0.03 0.05 0.01 -0.04 1.49 1.54 2kklA8 ILE 76 HG13 0.03 -0.13 -0.35 -0.04 1.21 0.71 2kklA8 ILE 76 HG23 0.01 0.05 -0.11 -0.04 0.93 0.84 2kklA8 ILE 76 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 2kklA8 THR 77 H 0.16 0.43 0.14 -0.55 8.28 8.47 2kklA8 THR 77 HA 0.06 0.09 0.95 -0.75 4.39 4.74 2kklA8 THR 77 HB 0.13 -0.01 0.10 -0.04 4.32 4.50 2kklA8 THR 77 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 2kklA8 SER 78 H 0.00 0.10 0.16 -0.55 8.46 8.18 2kklA8 SER 78 HA -0.01 0.03 0.75 -0.75 4.49 4.51 2kklA8 SER 78 HB2 -0.13 0.13 0.12 -0.04 3.95 4.04 2kklA8 SER 78 HB3 -0.23 -0.05 0.09 -0.04 3.93 3.70 2kklA8 ALA 79 H 0.01 0.29 0.26 -0.55 8.40 8.41 2kklA8 ALA 79 HA 0.04 0.18 0.73 -0.75 4.34 4.53 2kklA8 ALA 79 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.28 2kklA8 GLY 80 H -0.03 0.02 0.05 -0.55 8.43 7.93 2kklA8 GLY 80 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 2kklA8 GLY 80 HA3 0.03 0.28 0.49 -0.51 4.01 4.29 2kklA8 ARG 81 H -0.04 0.51 0.33 -0.55 8.46 8.70 2kklA8 ARG 81 HA 0.02 0.01 0.61 -0.75 4.34 4.22 2kklA8 ARG 81 HB2 -0.14 -0.00 0.26 -0.04 1.90 1.98 2kklA8 ARG 81 HB3 -0.08 -0.07 0.02 -0.04 1.80 1.62 2kklA8 ARG 81 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.54 2kklA8 ARG 81 HG3 -0.00 0.15 0.01 -0.04 1.67 1.78 2kklA8 ARG 81 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.16 2kklA8 ARG 81 HD3 -0.02 -0.07 0.01 -0.04 3.22 3.10 2kklA8 HIS 82 H 0.12 0.14 -0.08 -0.55 8.41 8.04 2kklA8 HIS 82 HA 0.04 0.03 0.45 -0.75 4.63 4.40 2kklA8 HIS 82 HB2 0.05 0.18 -0.31 -0.04 3.26 3.15 2kklA8 HIS 82 HB3 0.05 -0.24 0.08 -0.04 3.20 3.05 2kklA8 HIS 82 HD2 0.01 0.21 -0.14 -0.04 6.97 7.01 2kklA8 HIS 82 HE1 0.01 -0.08 0.05 -0.04 7.75 7.69 2kklA8 PRO 83 HA -0.08 0.11 0.32 -0.51 4.44 4.28 2kklA8 PRO 83 HB2 -0.02 0.00 0.01 -0.04 2.28 2.23 2kklA8 PRO 83 HB3 -0.10 0.05 0.08 -0.04 2.02 2.00 2kklA8 PRO 83 HG2 -0.00 0.04 0.05 -0.04 2.03 2.07 2kklA8 PRO 83 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2kklA8 PRO 83 HD2 0.04 0.09 0.12 -0.04 3.68 3.89 2kklA8 PRO 83 HD3 0.02 0.10 0.02 -0.04 3.65 3.75 2kklA8 ASP 84 H 0.07 0.00 -0.29 -0.55 8.40 7.63 2kklA8 ASP 84 HA 0.01 0.06 0.37 -0.75 4.63 4.31 2kklA8 ASP 84 HB2 0.06 -0.06 0.03 -0.04 2.71 2.70 2kklA8 ASP 84 HB3 0.02 0.01 -0.02 -0.04 2.70 2.66 2kklA8 SER 85 H 0.11 0.01 -0.35 -0.55 8.46 7.68 2kklA8 SER 85 HA 0.05 -0.01 0.48 -0.75 4.49 4.25 2kklA8 SER 85 HB2 0.00 -0.11 0.11 -0.04 3.95 3.91 2kklA8 SER 85 HB3 0.15 0.35 -0.00 -0.04 3.93 4.38 2kklA8 ASP 86 H 0.08 0.01 0.17 -0.55 8.40 8.11 2kklA8 ASP 86 HA 0.17 0.12 0.39 -0.75 4.63 4.55 2kklA8 ASP 86 HB2 0.07 -0.10 0.12 -0.04 2.71 2.76 2kklA8 ASP 86 HB3 0.13 0.05 0.02 -0.04 2.70 2.86 2kklA8 ILE 87 H 0.08 0.02 -0.18 -0.55 8.25 7.62 2kklA8 ILE 87 HA -0.27 0.07 0.66 -0.75 4.18 3.88 2kklA8 ILE 87 HB -0.05 0.26 0.12 -0.04 1.89 2.18 2kklA8 ILE 87 HG12 -0.45 0.00 -0.14 -0.04 1.49 0.86 2kklA8 ILE 87 HG13 -0.08 -0.09 -0.18 -0.04 1.21 0.82 2kklA8 ILE 87 HG23 -0.48 -0.04 -0.15 -0.04 0.93 0.22 2kklA8 ILE 87 HD13 -0.20 0.00 -0.15 -0.04 0.88 0.48 2kklA8 PHE 88 H -0.55 0.17 -0.02 -0.55 8.34 7.39 2kklA8 PHE 88 HA 0.00 0.20 0.70 -0.75 4.62 4.76 2kklA8 PHE 88 HB2 0.02 -0.13 -0.07 -0.04 3.15 2.94 2kklA8 PHE 88 HB3 0.04 0.26 -0.39 -0.04 3.06 2.94 2kklA8 PHE 88 HD2 0.07 0.09 -0.05 -0.04 7.28 7.34 2kklA8 PHE 88 HE2 0.11 0.01 0.09 -0.04 7.38 7.55 2kklA8 PHE 88 HZ 0.07 -0.04 0.06 -0.04 7.32 7.37 2kklA8 LEU 89 H -0.07 0.60 0.03 -0.55 8.37 8.38 2kklA8 LEU 89 HA -0.19 0.06 0.61 -0.75 4.35 4.07 2kklA8 LEU 89 HB2 -0.04 0.01 0.18 -0.04 1.64 1.75 2kklA8 LEU 89 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.51 2kklA8 LEU 89 HG -0.31 -0.02 -0.12 -0.04 1.64 1.15 2kklA8 LEU 89 HD13 -0.09 -0.04 -0.05 -0.04 0.93 0.71 2kklA8 LEU 89 HD23 -0.38 0.01 -0.13 -0.04 0.89 0.35 2kklA8 ASP 90 H 0.03 0.29 0.05 -0.55 8.40 8.23 2kklA8 ASP 90 HA 0.05 0.17 0.68 -0.75 4.63 4.77 2kklA8 ASP 90 HB2 0.13 -0.00 -0.00 -0.04 2.71 2.80 2kklA8 ASP 90 HB3 0.10 -0.02 0.21 -0.04 2.70 2.95 2kklA8 ASP 91 H 0.06 0.52 0.10 -0.55 8.40 8.53 2kklA8 ASP 91 HA 0.07 0.08 0.52 -0.75 4.63 4.53 2kklA8 ASP 91 HB2 0.16 -0.20 0.11 -0.04 2.71 2.74 2kklA8 ASP 91 HB3 0.10 0.13 -0.13 -0.04 2.70 2.76 2kklA8 VAL 92 H 0.07 0.08 0.13 -0.55 8.24 7.97 2kklA8 VAL 92 HA 0.03 0.08 0.42 -0.75 4.13 3.91 2kklA8 VAL 92 HB 0.03 -0.08 0.13 -0.04 2.12 2.16 2kklA8 VAL 92 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2kklA8 VAL 92 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 2kklA8 THR 93 H 0.07 -0.07 -0.13 -0.55 8.28 7.60 2kklA8 THR 93 HA 0.00 0.06 0.37 -0.75 4.39 4.06 2kklA8 THR 93 HB -0.06 -0.17 0.10 -0.04 4.32 4.15 2kklA8 THR 93 HG23 -0.15 0.00 -0.01 -0.04 1.22 1.02 2kklA8 VAL 94 H 0.03 -0.04 0.07 -0.55 8.24 7.76 2kklA8 VAL 94 HA 0.13 -0.15 0.37 -0.75 4.13 3.73 2kklA8 VAL 94 HB 0.11 0.33 0.07 -0.04 2.12 2.59 2kklA8 VAL 94 HG13 0.12 0.02 -0.13 -0.04 0.97 0.95 2kklA8 VAL 94 HG23 0.19 -0.05 -0.15 -0.04 0.95 0.90 2kklA8 SER 95 H 0.07 -0.02 0.02 -0.55 8.46 7.99 2kklA8 SER 95 HA 0.04 0.16 0.28 -0.75 4.49 4.22 2kklA8 SER 95 HB2 -0.03 0.04 0.12 -0.04 3.95 4.04 2kklA8 SER 95 HB3 0.12 -0.08 0.05 -0.04 3.93 3.99 2kklA8 ARG 96 H 0.07 0.07 0.13 -0.55 8.46 8.17 2kklA8 ARG 96 HA 0.01 0.14 0.49 -0.75 4.34 4.22 2kklA8 ARG 96 HB2 0.03 0.02 0.17 -0.04 1.90 2.08 2kklA8 ARG 96 HB3 0.06 -0.14 0.17 -0.04 1.80 1.84 2kklA8 ARG 96 HG2 0.03 0.04 -0.10 -0.04 1.67 1.60 2kklA8 ARG 96 HG3 -0.02 0.05 0.12 -0.04 1.67 1.78 2kklA8 ARG 96 HD2 0.02 0.00 0.05 -0.04 3.22 3.25 2kklA8 ARG 96 HD3 0.04 -0.06 0.02 -0.04 3.22 3.19 2kklA8 ARG 97 H 0.16 -0.04 -0.19 -0.55 8.46 7.85 2kklA8 ARG 97 HA -0.03 0.09 0.09 -0.75 4.34 3.73 2kklA8 ARG 97 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 2kklA8 ARG 97 HB3 0.11 0.47 0.19 -0.04 1.80 2.52 2kklA8 ARG 97 HG2 0.07 -0.15 -0.23 -0.04 1.67 1.32 2kklA8 ARG 97 HG3 0.03 -0.11 0.03 -0.04 1.67 1.58 2kklA8 ARG 97 HD2 0.11 0.01 -0.00 -0.04 3.22 3.30 2kklA8 ARG 97 HD3 0.33 0.14 -0.04 -0.04 3.22 3.60 2kklA8 HIS 98 H 0.07 0.13 0.11 -0.55 8.41 8.18 2kklA8 HIS 98 HA -0.01 0.03 0.38 -0.75 4.63 4.28 2kklA8 HIS 98 HB2 -0.01 0.12 0.19 -0.04 3.26 3.53 2kklA8 HIS 98 HB3 0.00 -0.12 0.01 -0.04 3.20 3.04 2kklA8 HIS 98 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.94 2kklA8 HIS 98 HE1 0.01 -0.14 -0.10 -0.04 7.75 7.48 2kklA8 ALA 99 H -0.24 -0.04 -1.13 -0.55 8.40 6.44 2kklA8 ALA 99 HA -0.25 0.10 0.76 -0.75 4.34 4.20 2kklA8 ALA 99 HB3 -0.45 0.01 -0.04 -0.04 1.41 0.90 2kklA8 GLU 100 H -0.36 0.55 0.31 -0.55 8.60 8.55 2kklA8 GLU 100 HA -0.17 0.09 0.81 -0.75 4.29 4.26 2kklA8 GLU 100 HB2 -0.10 -0.03 -0.18 -0.04 2.09 1.74 2kklA8 GLU 100 HB3 -0.12 0.02 -0.03 -0.04 1.99 1.81 2kklA8 GLU 100 HG2 -0.04 0.13 -0.23 -0.04 2.34 2.15 2kklA8 GLU 100 HG3 -0.04 -0.02 -0.07 -0.04 2.34 2.17 2kklA8 PHE 101 H 0.09 0.62 0.30 -0.55 8.34 8.80 2kklA8 PHE 101 HA -0.00 0.15 1.10 -0.75 4.62 5.11 2kklA8 PHE 101 HB2 0.03 -0.02 0.21 -0.04 3.15 3.33 2kklA8 PHE 101 HB3 0.07 0.05 0.10 -0.04 3.06 3.24 2kklA8 PHE 101 HD2 -0.03 0.20 -0.09 -0.04 7.28 7.32 2kklA8 PHE 101 HE2 -0.08 -0.02 -0.20 -0.04 7.38 7.04 2kklA8 PHE 101 HZ -0.07 -0.03 -0.19 -0.04 7.32 6.99 2kklA8 ARG 102 H 0.16 0.49 0.23 -0.55 8.46 8.78 2kklA8 ARG 102 HA 0.08 0.17 0.97 -0.75 4.34 4.81 2kklA8 ARG 102 HB2 0.02 -0.02 -0.18 -0.04 1.90 1.68 2kklA8 ARG 102 HB3 0.03 -0.05 -0.05 -0.04 1.80 1.68 2kklA8 ARG 102 HG2 0.01 0.13 -0.33 -0.04 1.67 1.44 2kklA8 ARG 102 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 2kklA8 ARG 102 HD2 -0.00 -0.03 -0.10 -0.04 3.22 3.05 2kklA8 ARG 102 HD3 -0.00 -0.04 -0.14 -0.04 3.22 3.01 2kklA8 LEU 103 H 0.04 0.34 0.24 -0.55 8.37 8.44 2kklA8 LEU 103 HA -0.11 0.06 0.76 -0.75 4.35 4.30 2kklA8 LEU 103 HB2 -0.07 0.11 0.10 -0.04 1.64 1.74 2kklA8 LEU 103 HB3 -0.05 -0.09 0.20 -0.04 1.64 1.66 2kklA8 LEU 103 HG -0.17 -0.05 -0.49 -0.04 1.64 0.89 2kklA8 LEU 103 HD13 -0.73 0.02 -0.32 -0.04 0.93 -0.14 2kklA8 LEU 103 HD23 -0.16 0.01 -0.16 -0.04 0.89 0.54 2kklA8 GLU 104 H -0.11 0.68 0.26 -0.55 8.60 8.88 2kklA8 GLU 104 HA -0.04 0.13 0.87 -0.75 4.29 4.49 2kklA8 GLU 104 HB2 -0.02 0.01 -0.11 -0.04 2.09 1.93 2kklA8 GLU 104 HB3 -0.03 0.04 0.11 -0.04 1.99 2.07 2kklA8 GLU 104 HG2 -0.03 -0.03 -0.21 -0.04 2.34 2.03 2kklA8 GLU 104 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 2kklA8 ASN 105 H -0.04 0.17 0.08 -0.55 8.53 8.20 2kklA8 ASN 105 HA -0.03 0.04 0.38 -0.75 4.76 4.40 2kklA8 ASN 105 HB2 -0.04 0.03 -0.04 -0.04 2.88 2.79 2kklA8 ASN 105 HB3 -0.03 0.04 0.07 -0.04 2.79 2.84 2kklA8 ASN 105 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.95 2kklA8 ASN 105 HD22 -0.02 0.02 -0.07 -0.04 7.74 7.63 2kklA8 ASN 106 H -0.06 0.18 0.45 -0.55 8.53 8.55 2kklA8 ASN 106 HA -0.12 0.16 0.58 -0.75 4.76 4.62 2kklA8 ASN 106 HB2 -0.03 -0.06 -0.00 -0.04 2.88 2.75 2kklA8 ASN 106 HB3 -0.04 -0.04 0.17 -0.04 2.79 2.84 2kklA8 ASN 106 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.90 2kklA8 ASN 106 HD22 -0.02 -0.05 -0.09 -0.04 7.74 7.54 2kklA8 GLU 107 H -0.13 0.79 0.31 -0.55 8.60 9.02 2kklA8 GLU 107 HA -0.06 0.10 0.88 -0.75 4.29 4.46 2kklA8 GLU 107 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.11 2kklA8 GLU 107 HB3 0.01 0.13 0.08 -0.04 1.99 2.18 2kklA8 GLU 107 HG2 -0.02 -0.12 -0.45 -0.04 2.34 1.71 2kklA8 GLU 107 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 2kklA8 PHE 108 H 0.18 0.11 0.11 -0.55 8.34 8.18 2kklA8 PHE 108 HA 0.03 0.10 0.59 -0.75 4.62 4.59 2kklA8 PHE 108 HB2 0.01 -0.06 0.03 -0.04 3.15 3.08 2kklA8 PHE 108 HB3 0.02 0.03 -0.01 -0.04 3.06 3.06 2kklA8 PHE 108 HD2 0.11 -0.03 -0.10 -0.04 7.28 7.22 2kklA8 PHE 108 HE2 0.04 -0.00 -0.31 -0.04 7.38 7.07 2kklA8 PHE 108 HZ 0.03 0.27 0.18 -0.04 7.32 7.75 2kklA8 ASN 109 H 0.20 0.45 0.38 -0.55 8.53 9.02 2kklA8 ASN 109 HA 0.04 -0.04 1.00 -0.75 4.76 5.01 2kklA8 ASN 109 HB2 0.04 0.12 0.10 -0.04 2.88 3.11 2kklA8 ASN 109 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 2kklA8 ASN 109 HD21 -0.00 -0.02 -0.10 -0.04 7.03 6.86 2kklA8 ASN 109 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.59 2kklA8 VAL 110 H 0.02 0.55 0.34 -0.55 8.24 8.59 2kklA8 VAL 110 HA -0.14 0.17 1.06 -0.75 4.13 4.46 2kklA8 VAL 110 HB 0.15 -0.02 -0.12 -0.04 2.12 2.10 2kklA8 VAL 110 HG13 -0.02 0.00 -0.01 -0.04 0.97 0.90 2kklA8 VAL 110 HG23 -0.30 0.01 -0.18 -0.04 0.95 0.43 2kklA8 VAL 111 H -0.26 0.71 0.38 -0.55 8.24 8.53 2kklA8 VAL 111 HA -0.08 0.17 1.03 -0.75 4.13 4.50 2kklA8 VAL 111 HB -0.08 -0.00 0.02 -0.04 2.12 2.01 2kklA8 VAL 111 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 2kklA8 VAL 111 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.64 2kklA8 ASP 112 H -0.06 0.50 0.34 -0.55 8.40 8.64 2kklA8 ASP 112 HA -0.10 0.06 0.94 -0.75 4.63 4.77 2kklA8 ASP 112 HB2 -0.02 0.12 0.29 -0.04 2.71 3.06 2kklA8 ASP 112 HB3 0.00 0.01 0.16 -0.04 2.70 2.84 2kklA8 VAL 113 H -0.03 0.16 0.03 -0.55 8.24 7.85 2kklA8 VAL 113 HA -0.01 0.08 0.67 -0.75 4.13 4.12 2kklA8 VAL 113 HB 0.00 -0.01 -0.03 -0.04 2.12 2.04 2kklA8 VAL 113 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2kklA8 VAL 113 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 2kklA8 GLY 114 H 0.00 0.10 0.16 -0.55 8.43 8.14 2kklA8 GLY 114 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 2kklA8 GLY 114 HA3 0.01 0.09 0.50 -0.51 4.01 4.09 2kklA8 SER 115 H 0.01 0.13 0.03 -0.55 8.46 8.08 2kklA8 SER 115 HA 0.01 0.21 0.77 -0.75 4.49 4.73 2kklA8 SER 115 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 2kklA8 SER 115 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 2kklA8 LEU 116 H 0.02 0.32 -0.25 -0.55 8.37 7.91 2kklA8 LEU 116 HA 0.00 0.08 0.65 -0.75 4.35 4.33 2kklA8 LEU 116 HB2 0.00 -0.02 -0.29 -0.04 1.64 1.30 2kklA8 LEU 116 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 2kklA8 LEU 116 HG -0.01 -0.02 -0.01 -0.04 1.64 1.56 2kklA8 LEU 116 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2kklA8 LEU 116 HD23 -0.00 0.03 0.10 -0.04 0.89 0.98 2kklA8 ASN 117 H 0.01 0.16 0.07 -0.55 8.53 8.23 2kklA8 ASN 117 HA 0.03 0.05 0.32 -0.75 4.76 4.41 2kklA8 ASN 117 HB2 -0.06 0.15 -0.13 -0.04 2.88 2.81 2kklA8 ASN 117 HB3 -0.06 -0.01 0.21 -0.04 2.79 2.89 2kklA8 ASN 117 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.94 2kklA8 ASN 117 HD22 -0.06 -0.01 -0.03 -0.04 7.74 7.60 2kklA8 GLY 118 H 0.05 -0.10 -0.37 -0.55 8.43 7.46 2kklA8 GLY 118 HA2 0.13 0.15 0.42 -0.51 4.01 4.19 2kklA8 GLY 118 HA3 0.06 0.03 0.22 -0.51 4.01 3.81 2kklA8 THR 119 H 0.04 0.09 0.19 -0.55 8.28 8.04 2kklA8 THR 119 HA -0.09 0.06 0.47 -0.75 4.39 4.07 2kklA8 THR 119 HB -0.10 -0.01 -0.01 -0.04 4.32 4.16 2kklA8 THR 119 HG23 -0.16 0.03 -0.11 -0.04 1.22 0.93 2kklA8 TYR 120 H -0.72 0.19 0.24 -0.55 8.29 7.45 2kklA8 TYR 120 HA 0.01 0.09 0.93 -0.75 4.56 4.83 2kklA8 TYR 120 HB2 0.01 0.07 -0.05 -0.04 3.06 3.06 2kklA8 TYR 120 HB3 0.01 0.03 -0.05 -0.04 2.98 2.93 2kklA8 TYR 120 HD2 0.02 0.12 -0.17 -0.04 7.15 7.08 2kklA8 TYR 120 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.74 2kklA8 VAL 121 H 0.13 0.20 0.21 -0.55 8.24 8.23 2kklA8 VAL 121 HA 0.05 0.17 0.99 -0.75 4.13 4.59 2kklA8 VAL 121 HB 0.01 -0.03 -0.10 -0.04 2.12 1.96 2kklA8 VAL 121 HG13 0.04 -0.00 0.09 -0.04 0.97 1.05 2kklA8 VAL 121 HG23 0.03 0.02 -0.02 -0.04 0.95 0.93 2kklA8 ASN 122 H 0.10 0.21 0.16 -0.55 8.53 8.45 2kklA8 ASN 122 HA 0.08 0.03 0.34 -0.75 4.76 4.45 2kklA8 ASN 122 HB2 0.05 0.16 -0.21 -0.04 2.88 2.85 2kklA8 ASN 122 HB3 0.05 -0.13 0.21 -0.04 2.79 2.87 2kklA8 ASN 122 HD21 0.04 0.05 -0.04 -0.04 7.03 7.04 2kklA8 ASN 122 HD22 0.04 0.02 0.07 -0.04 7.74 7.83 2kklA8 ARG 123 H 0.04 0.11 0.14 -0.55 8.46 8.20 2kklA8 ARG 123 HA 0.02 0.05 0.32 -0.75 4.34 3.98 2kklA8 ARG 123 HB2 0.01 0.02 0.15 -0.04 1.90 2.03 2kklA8 ARG 123 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 2kklA8 ARG 123 HG2 0.03 -0.07 0.07 -0.04 1.67 1.65 2kklA8 ARG 123 HG3 0.02 0.07 -0.25 -0.04 1.67 1.47 2kklA8 ARG 123 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2kklA8 ARG 123 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2kklA8 GLU 124 H 0.05 0.03 -1.01 -0.55 8.60 7.13 2kklA8 GLU 124 HA 0.02 0.14 0.82 -0.75 4.29 4.52 2kklA8 GLU 124 HB2 0.03 0.02 0.15 -0.04 2.09 2.26 2kklA8 GLU 124 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 2kklA8 GLU 124 HG2 0.02 0.06 -0.22 -0.04 2.34 2.16 2kklA8 GLU 124 HG3 0.03 -0.11 -0.09 -0.04 2.34 2.12 2kklA8 PRO 125 HA 0.14 -0.12 0.60 -0.51 4.44 4.55 2kklA8 PRO 125 HB2 0.05 0.01 -0.04 -0.04 2.28 2.26 2kklA8 PRO 125 HB3 0.05 0.02 0.02 -0.04 2.02 2.07 2kklA8 PRO 125 HG2 0.01 -0.02 0.12 -0.04 2.03 2.09 2kklA8 PRO 125 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 2kklA8 PRO 125 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 2kklA8 PRO 125 HD3 0.01 0.31 -0.05 -0.04 3.65 3.88 2kklA8 VAL 126 H 0.07 0.16 0.31 -0.55 8.24 8.23 2kklA8 VAL 126 HA 0.03 0.13 0.80 -0.75 4.13 4.33 2kklA8 VAL 126 HB 0.01 -0.08 0.17 -0.04 2.12 2.17 2kklA8 VAL 126 HG13 0.02 0.06 -0.24 -0.04 0.97 0.77 2kklA8 VAL 126 HG23 0.02 -0.04 -0.10 -0.04 0.95 0.79 2kklA8 ASP 127 H 0.01 0.13 0.18 -0.55 8.40 8.18 2kklA8 ASP 127 HA 0.01 0.11 0.52 -0.75 4.63 4.52 2kklA8 ASP 127 HB2 0.00 -0.03 0.14 -0.04 2.71 2.78 2kklA8 ASP 127 HB3 -0.00 0.05 0.12 -0.04 2.70 2.83 2kklA8 SER 128 H -0.00 0.10 -0.08 -0.55 8.46 7.93 2kklA8 SER 128 HA -0.03 0.22 0.58 -0.75 4.49 4.51 2kklA8 SER 128 HB2 -0.02 0.06 0.19 -0.04 3.95 4.14 2kklA8 SER 128 HB3 -0.02 0.03 -0.07 -0.04 3.93 3.82 2kklA8 ALA 129 H -0.02 0.50 0.32 -0.55 8.40 8.65 2kklA8 ALA 129 HA -0.01 0.04 0.45 -0.75 4.34 4.07 2kklA8 ALA 129 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.35 2kklA8 VAL 130 H -0.01 0.15 0.14 -0.55 8.24 7.97 2kklA8 VAL 130 HA -0.01 0.08 0.83 -0.75 4.13 4.27 2kklA8 VAL 130 HB -0.01 -0.04 0.14 -0.04 2.12 2.17 2kklA8 VAL 130 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 2kklA8 VAL 130 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.87 2kklA8 LEU 131 H -0.05 0.38 0.33 -0.55 8.37 8.48 2kklA8 LEU 131 HA -0.22 0.03 0.47 -0.75 4.35 3.87 2kklA8 LEU 131 HB2 -0.30 0.12 -0.07 -0.04 1.64 1.35 2kklA8 LEU 131 HB3 -1.26 -0.04 -0.10 -0.04 1.64 0.20 2kklA8 LEU 131 HG -0.05 -0.07 -0.19 -0.04 1.64 1.30 2kklA8 LEU 131 HD13 -0.06 -0.01 -0.30 -0.04 0.93 0.52 2kklA8 LEU 131 HD23 -0.14 0.00 -0.21 -0.04 0.89 0.50 2kklA8 ALA 132 H -0.22 0.19 0.15 -0.55 8.40 7.96 2kklA8 ALA 132 HA 0.12 0.09 0.64 -0.75 4.34 4.44 2kklA8 ALA 132 HB3 0.05 0.02 -0.10 -0.04 1.41 1.35 2kklA8 ASN 133 H 0.24 0.12 0.12 -0.55 8.53 8.46 2kklA8 ASN 133 HA 0.29 0.02 0.41 -0.75 4.76 4.73 2kklA8 ASN 133 HB2 0.17 0.02 0.17 -0.04 2.88 3.20 2kklA8 ASN 133 HB3 0.15 0.03 0.11 -0.04 2.79 3.04 2kklA8 ASN 133 HD21 0.22 0.02 0.01 -0.04 7.03 7.24 2kklA8 ASN 133 HD22 0.41 0.00 0.04 -0.04 7.74 8.15 2kklA8 GLY 134 H 0.18 0.32 0.45 -0.55 8.43 8.82 2kklA8 GLY 134 HA2 0.08 -0.03 0.38 -0.51 4.01 3.93 2kklA8 GLY 134 HA3 0.08 0.09 0.68 -0.51 4.01 4.36 2kklA8 ASP 135 H 0.29 0.28 0.16 -0.55 8.40 8.58 2kklA8 ASP 135 HA 0.08 0.09 0.72 -0.75 4.63 4.76 2kklA8 ASP 135 HB2 0.10 0.04 0.19 -0.04 2.71 3.00 2kklA8 ASP 135 HB3 0.02 -0.03 0.00 -0.04 2.70 2.65 2kklA8 GLU 136 H 0.07 0.16 0.22 -0.55 8.60 8.49 2kklA8 GLU 136 HA 0.09 0.08 1.03 -0.75 4.29 4.73 2kklA8 GLU 136 HB2 0.07 -0.09 0.20 -0.04 2.09 2.22 2kklA8 GLU 136 HB3 0.07 0.05 0.01 -0.04 1.99 2.08 2kklA8 GLU 136 HG2 0.06 0.02 -0.05 -0.04 2.34 2.33 2kklA8 GLU 136 HG3 0.07 0.06 -0.18 -0.04 2.34 2.24 2kklA8 VAL 137 H 0.07 0.58 0.36 -0.55 8.24 8.70 2kklA8 VAL 137 HA -0.02 0.20 0.93 -0.75 4.13 4.49 2kklA8 VAL 137 HB 0.08 -0.02 -0.04 -0.04 2.12 2.10 2kklA8 VAL 137 HG13 0.09 -0.00 -0.23 -0.04 0.97 0.79 2kklA8 VAL 137 HG23 0.07 -0.00 -0.30 -0.04 0.95 0.67 2kklA8 GLN 138 H -0.21 0.35 0.15 -0.55 8.47 8.21 2kklA8 GLN 138 HA 0.01 0.08 0.95 -0.75 4.36 4.65 2kklA8 GLN 138 HB2 0.07 -0.05 -0.11 -0.04 2.15 2.02 2kklA8 GLN 138 HB3 -0.16 0.02 0.07 -0.04 2.02 1.92 2kklA8 GLN 138 HG2 0.11 -0.01 -0.49 -0.04 2.40 1.97 2kklA8 GLN 138 HG3 0.08 0.15 -0.19 -0.04 2.39 2.39 2kklA8 GLN 138 HE21 0.13 0.08 -0.24 -0.04 6.97 6.90 2kklA8 GLN 138 HE22 0.12 -0.04 -0.11 -0.04 7.69 7.61 2kklA8 ILE 139 H 0.04 0.32 0.05 -0.55 8.25 8.11 2kklA8 ILE 139 HA 0.03 0.17 0.86 -0.75 4.18 4.49 2kklA8 ILE 139 HB 0.05 -0.02 0.01 -0.04 1.89 1.88 2kklA8 ILE 139 HG12 -0.06 0.07 -0.11 -0.04 1.49 1.35 2kklA8 ILE 139 HG13 -0.01 -0.08 -0.54 -0.04 1.21 0.53 2kklA8 ILE 139 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 2kklA8 ILE 139 HD13 0.05 0.00 -0.15 -0.04 0.88 0.73 2kklA8 GLY 140 H 0.15 0.23 0.07 -0.55 8.43 8.34 2kklA8 GLY 140 HA2 0.03 0.03 0.39 -0.51 4.01 3.95 2kklA8 GLY 140 HA3 0.09 -0.06 0.55 -0.51 4.01 4.09 2kklA8 LYS 141 H 0.00 -0.00 0.30 -0.55 8.42 8.17 2kklA8 LYS 141 HA -0.04 0.22 0.77 -0.75 4.32 4.51 2kklA8 LYS 141 HB2 -0.13 -0.02 -0.07 -0.04 1.87 1.61 2kklA8 LYS 141 HB3 -0.39 -0.05 0.03 -0.04 1.79 1.34 2kklA8 LYS 141 HG2 -0.25 -0.02 -0.08 -0.04 1.46 1.07 2kklA8 LYS 141 HG3 -0.11 0.05 0.06 -0.04 1.46 1.42 2kklA8 LYS 141 HD2 -0.13 0.01 -0.03 -0.04 1.69 1.50 2kklA8 LYS 141 HD3 -0.28 -0.03 -0.04 -0.04 1.68 1.29 2kklA8 LYS 141 HE2 -0.13 -0.02 -0.02 -0.04 2.99 2.77 2kklA8 LYS 141 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.88 2kklA8 PHE 142 H 0.02 -0.07 0.18 -0.55 8.34 7.92 2kklA8 PHE 142 HA 0.02 0.03 0.49 -0.75 4.62 4.41 2kklA8 PHE 142 HB2 0.01 0.04 0.09 -0.04 3.15 3.24 2kklA8 PHE 142 HB3 0.02 0.05 -0.04 -0.04 3.06 3.05 2kklA8 PHE 142 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 2kklA8 PHE 142 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.25 2kklA8 PHE 142 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 2kklA8 ARG 143 H 0.21 0.06 0.10 -0.55 8.46 8.28 2kklA8 ARG 143 HA 0.09 0.15 0.79 -0.75 4.34 4.63 2kklA8 ARG 143 HB2 0.09 -0.05 -0.00 -0.04 1.90 1.90 2kklA8 ARG 143 HB3 0.08 0.04 -0.02 -0.04 1.80 1.85 2kklA8 ARG 143 HG2 0.08 0.03 -0.12 -0.04 1.67 1.62 2kklA8 ARG 143 HG3 0.07 0.03 -0.15 -0.04 1.67 1.58 2kklA8 ARG 143 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.19 2kklA8 ARG 143 HD3 0.06 0.09 0.02 -0.04 3.22 3.35 2kklA8 LEU 144 H 0.07 0.49 0.30 -0.55 8.37 8.69 2kklA8 LEU 144 HA 0.06 0.20 0.84 -0.75 4.35 4.69 2kklA8 LEU 144 HB2 0.05 0.11 -0.01 -0.04 1.64 1.75 2kklA8 LEU 144 HB3 0.05 -0.04 -0.16 -0.04 1.64 1.44 2kklA8 LEU 144 HG 0.07 0.11 -0.41 -0.04 1.64 1.37 2kklA8 LEU 144 HD13 0.06 -0.03 -0.34 -0.04 0.93 0.58 2kklA8 LEU 144 HD23 -0.01 -0.00 -0.23 -0.04 0.89 0.61 2kklA8 VAL 145 H 0.04 0.56 0.28 -0.55 8.24 8.58 2kklA8 VAL 145 HA 0.08 0.06 1.05 -0.75 4.13 4.57 2kklA8 VAL 145 HB 0.04 -0.01 0.01 -0.04 2.12 2.11 2kklA8 VAL 145 HG13 0.01 0.04 0.10 -0.04 0.97 1.08 2kklA8 VAL 145 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 2kklA8 PHE 146 H 0.19 0.62 0.34 -0.55 8.34 8.95 2kklA8 PHE 146 HA -0.04 0.11 0.74 -0.75 4.62 4.68 2kklA8 PHE 146 HB2 -0.02 -0.04 -0.07 -0.04 3.15 2.98 2kklA8 PHE 146 HB3 0.01 0.04 0.16 -0.04 3.06 3.23 2kklA8 PHE 146 HD2 -0.06 -0.00 -0.21 -0.04 7.28 6.96 2kklA8 PHE 146 HE2 -0.12 -0.05 -0.37 -0.04 7.38 6.79 2kklA8 PHE 146 HZ 0.08 0.01 -0.21 -0.04 7.32 7.16 2kklA8 LEU 147 H -0.40 0.59 0.43 -0.55 8.37 8.44 2kklA8 LEU 147 HA -0.11 -0.09 0.88 -0.75 4.35 4.28 2kklA8 LEU 147 HB2 -0.07 0.04 0.01 -0.04 1.64 1.58 2kklA8 LEU 147 HB3 0.05 0.07 0.11 -0.04 1.64 1.83 2kklA8 LEU 147 HG 0.02 0.06 -0.57 -0.04 1.64 1.12 2kklA8 LEU 147 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 2kklA8 LEU 147 HD23 0.06 -0.06 0.14 -0.04 0.89 0.99 2kklA8 THR 148 H 0.02 0.05 0.20 -0.55 8.28 8.00 2kklA8 THR 148 HA -0.28 0.09 0.81 -0.75 4.39 4.26 2kklA8 THR 148 HB -0.25 0.17 0.12 -0.04 4.32 4.32 2kklA8 THR 148 HG23 -0.07 -0.02 0.02 -0.04 1.22 1.11 2kklA8 GLY 149 H -0.21 0.21 0.11 -0.55 8.43 7.99 2kklA8 GLY 149 HA2 -0.10 -0.01 0.52 -0.51 4.01 3.91 2kklA8 GLY 149 HA3 -0.12 0.16 0.33 -0.51 4.01 3.88 2kklA8 HIS 150 H 0.03 0.20 0.23 -0.55 8.41 8.32 2kklA8 HIS 150 HA -0.01 0.13 0.67 -0.75 4.63 4.67 2kklA8 HIS 150 HB2 -0.01 0.07 0.14 -0.04 3.26 3.42 2kklA8 HIS 150 HB3 0.00 -0.17 0.11 -0.04 3.20 3.10 2kklA8 HIS 150 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 2kklA8 HIS 150 HE1 -0.04 -0.25 0.12 -0.04 7.75 7.54 2kklA8 LYS 151 H 0.08 0.15 0.20 -0.55 8.42 8.29 2kklA8 LYS 151 HA 0.03 0.14 0.60 -0.75 4.32 4.34 2kklA8 LYS 151 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 2kklA8 LYS 151 HB3 0.01 0.07 0.12 -0.04 1.79 1.96 2kklA8 LYS 151 HG2 0.05 -0.03 0.12 -0.04 1.46 1.57 2kklA8 LYS 151 HG3 0.04 -0.03 -0.24 -0.04 1.46 1.19 2kklA8 LYS 151 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 2kklA8 LYS 151 HD3 0.02 0.06 0.04 -0.04 1.68 1.76 2kklA8 LYS 151 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2kklA8 LYS 151 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2kklA8 GLN 152 H 0.10 0.01 -0.15 -0.55 8.47 7.89 2kklA8 GLN 152 HA 0.07 0.05 0.63 -0.75 4.36 4.36 2kklA8 GLN 152 HB2 0.05 0.02 0.07 -0.04 2.15 2.25 2kklA8 GLN 152 HB3 0.08 -0.00 -0.01 -0.04 2.02 2.05 2kklA8 GLN 152 HG2 0.04 0.01 -0.02 -0.04 2.40 2.40 2kklA8 GLN 152 HG3 0.06 -0.06 -0.03 -0.04 2.39 2.32 2kklA8 GLN 152 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2kklA8 GLN 152 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 2kklA8 GLY 153 H 0.14 0.01 0.08 -0.55 8.43 8.12 2kklA8 GLY 153 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 2kklA8 GLY 153 HA3 0.01 0.21 0.47 -0.51 4.01 4.19 2kklA8 GLU 154 H 0.08 0.24 -0.02 -0.55 8.60 8.35 2kklA8 GLU 154 HA 0.08 0.12 0.82 -0.75 4.29 4.56 2kklA8 GLU 154 HB2 0.02 0.05 0.11 -0.04 2.09 2.24 2kklA8 GLU 154 HB3 0.02 0.01 0.15 -0.04 1.99 2.13 2kklA8 GLU 154 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 2kklA8 GLU 154 HG3 -0.01 -0.04 -0.59 -0.04 2.34 1.67 2kklA8 ASP 155 H 0.33 0.16 0.03 -0.55 8.40 8.38 2kklA8 ASP 155 HA 0.02 0.27 0.68 -0.75 4.63 4.85 2kklA8 ASP 155 HB2 -0.28 -0.07 0.08 -0.04 2.71 2.39 2kklA8 ASP 155 HB3 -0.09 0.10 0.16 -0.04 2.70 2.83 2kklA8 LEU 156 H 0.14 0.04 -0.26 -0.55 8.37 7.73 2kklA8 LEU 156 HA 0.05 0.02 0.30 -0.75 4.35 3.96 2kklA8 LEU 156 HB2 0.00 0.24 -0.02 -0.04 1.64 1.83 2kklA8 LEU 156 HB3 0.00 -0.00 0.12 -0.04 1.64 1.73 2kklA8 LEU 156 HG 0.02 0.02 -0.45 -0.04 1.64 1.20 2kklA8 LEU 156 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 2kklA8 LEU 156 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2kklA8 GLU 157 H -0.09 -0.14 -1.29 -0.55 8.60 6.53 2kklA8 GLU 157 HA -0.09 0.25 0.68 -0.75 4.29 4.37 2kklA8 GLU 157 HB2 -0.18 -0.10 -0.03 -0.04 2.09 1.74 2kklA8 GLU 157 HB3 -0.10 0.02 0.06 -0.04 1.99 1.93 2kklA8 GLU 157 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.28 2kklA8 GLU 157 HG3 -0.05 0.24 -0.03 -0.04 2.34 2.47 2kklA8 HIS 158 H -0.07 -0.12 -0.27 -0.55 8.41 7.40 2kklA8 HIS 158 HA -0.12 0.08 0.31 -0.75 4.63 4.15 2kklA8 HIS 158 HB2 -0.04 -0.06 0.02 -0.04 3.26 3.15 2kklA8 HIS 158 HB3 -0.03 0.07 -0.05 -0.04 3.20 3.15 2kklA8 HIS 158 HD2 0.01 0.07 -0.02 -0.04 6.97 6.99 2kklA8 HIS 158 HE1 -0.01 -0.27 -0.15 -0.04 7.75 7.28 2kklA8 HIS 159 H 0.02 -0.01 -0.37 -0.55 8.41 7.51 2kklA8 HIS 159 HA -0.13 0.03 0.43 -0.75 4.63 4.20 2kklA8 HIS 159 HB2 -0.08 -0.05 0.01 -0.04 3.26 3.10 2kklA8 HIS 159 HB3 -0.15 0.05 0.00 -0.04 3.20 3.06 2kklA8 HIS 159 HD2 -0.31 -0.04 -0.28 -0.04 6.97 6.29 2kklA8 HIS 159 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 2kklA8 HIS 160 H -0.59 0.12 0.14 -0.55 8.41 7.53 2kklA8 HIS 160 HA -0.24 0.17 0.82 -0.75 4.63 4.62 2kklA8 HIS 160 HB2 -0.43 -0.04 -0.02 -0.04 3.26 2.74 2kklA8 HIS 160 HB3 -0.21 -0.00 -0.03 -0.04 3.20 2.91 2kklA8 HIS 160 HD2 -0.07 -0.06 0.01 -0.04 6.97 6.81 2kklA8 HIS 160 HE1 -0.04 -0.06 -0.03 -0.04 7.75 7.57 2kklA8 HIS 161 H 0.03 0.17 0.13 -0.55 8.41 8.19 2kklA8 HIS 161 HA -0.03 0.08 0.40 -0.75 4.63 4.33 2kklA8 HIS 161 HB2 0.03 -0.02 0.13 -0.04 3.26 3.36 2kklA8 HIS 161 HB3 0.04 0.00 0.03 -0.04 3.20 3.23 2kklA8 HIS 161 HD2 0.03 0.01 0.07 -0.04 6.97 7.04 2kklA8 HIS 161 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.74 2kklA8 HIS 162 H 0.07 0.13 -0.11 -0.55 8.41 7.95 2kklA8 HIS 162 HA -0.05 0.15 0.70 -0.75 4.63 4.67 2kklA8 HIS 162 HB2 0.03 0.05 -0.22 -0.04 3.26 3.08 2kklA8 HIS 162 HB3 -0.00 -0.01 -0.01 -0.04 3.20 3.13 2kklA8 HIS 162 HD2 0.04 0.05 0.02 -0.04 6.97 7.04 2kklA8 HIS 162 HE1 0.04 0.02 -0.03 -0.04 7.75 7.74 2kklA8 HIS 163 H -0.45 0.17 0.01 -0.55 8.41 7.60 2kklA8 HIS 163 HA -0.06 0.16 0.36 -0.75 4.63 4.33 2kklA8 HIS 163 HB2 -0.17 0.00 0.09 -0.04 3.26 3.15 2kklA8 HIS 163 HB3 -0.06 0.03 0.06 -0.04 3.20 3.19 2kklA8 HIS 163 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.89 2kklA8 HIS 163 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.65