============================================================================= 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 -5.706 -28.851 26.610 -99.200 -91.000 PHE 6 1.000 -4.067 -20.360 29.156 -99.200 -91.000 PHE 47 1.000 3.894 -8.560 1.224 -99.200 -91.000 HIS 59 0.900 -0.683 -5.288 13.521 -99.200 -91.000 PHE 65 1.000 3.484 -11.619 7.670 -99.200 -91.000 HIS 75 0.900 6.357 4.583 7.860 -99.200 -91.000 PHE 78 1.000 -1.642 -0.075 3.606 -99.200 -91.000 PHE 85 1.000 -8.617 -3.252 0.365 -99.200 -91.000 TYR 97 0.840 6.249 10.369 0.591 -99.200 -91.000 PHE 119 1.000 11.136 -3.298 3.498 -99.200 -91.000 PHE 123 1.000 -4.224 -0.752 -3.843 -99.200 -91.000 HIS 127 0.900 -8.849 -2.634 -12.873 -99.200 -91.000 HIS 135 0.900 -2.516 10.093 -22.145 -99.200 -91.000 HIS 136 0.900 -3.757 5.641 -16.848 -99.200 -91.000 HIS 137 0.900 -7.171 9.092 -23.573 -99.200 -91.000 HIS 138 0.900 -12.389 7.912 -18.720 -99.200 -91.000 HIS 139 0.900 -9.506 14.606 -15.617 -99.200 -91.000 HIS 140 0.900 -8.562 8.616 -8.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kklA15 VAL 24 HA 0.24 -0.03 0.09 -0.75 4.13 3.68 2kklA15 VAL 24 HB 0.11 -0.01 0.06 -0.04 2.12 2.24 2kklA15 VAL 24 HG13 0.08 -0.00 0.02 -0.04 0.97 1.03 2kklA15 VAL 24 HG23 0.10 -0.01 -0.10 -0.04 0.95 0.90 2kklA15 PHE 25 H 0.27 0.22 0.06 -0.55 8.34 8.34 2kklA15 PHE 25 HA 0.07 -0.00 0.50 -0.75 4.62 4.43 2kklA15 PHE 25 HB2 0.05 -0.02 0.10 -0.04 3.15 3.24 2kklA15 PHE 25 HB3 0.07 -0.03 0.11 -0.04 3.06 3.18 2kklA15 PHE 25 HD2 0.05 -0.07 -0.05 -0.04 7.28 7.17 2kklA15 PHE 25 HE2 0.03 -0.07 0.01 -0.04 7.38 7.31 2kklA15 PHE 25 HZ 0.02 -0.06 0.02 -0.04 7.32 7.26 2kklA15 ARG 26 H -0.55 0.08 0.20 -0.55 8.46 7.64 2kklA15 ARG 26 HA -0.25 0.04 0.46 -0.75 4.34 3.83 2kklA15 ARG 26 HB2 -0.43 -0.02 0.11 -0.04 1.90 1.52 2kklA15 ARG 26 HB3 -0.31 0.01 0.01 -0.04 1.80 1.47 2kklA15 ARG 26 HG2 -0.35 0.00 0.02 -0.04 1.67 1.31 2kklA15 ARG 26 HG3 -0.21 0.05 0.10 -0.04 1.67 1.57 2kklA15 ARG 26 HD2 -0.19 -0.00 0.01 -0.04 3.22 3.00 2kklA15 ARG 26 HD3 -0.16 0.01 0.01 -0.04 3.22 3.05 2kklA15 ALA 27 H -0.10 0.04 0.14 -0.55 8.40 7.95 2kklA15 ALA 27 HA -0.08 0.09 0.48 -0.75 4.34 4.07 2kklA15 ALA 27 HB3 0.12 0.02 -0.09 -0.04 1.41 1.41 2kklA15 ASP 28 H 0.18 -0.02 0.18 -0.55 8.40 8.20 2kklA15 ASP 28 HA 0.03 0.22 0.77 -0.75 4.63 4.90 2kklA15 ASP 28 HB2 0.08 0.05 -0.14 -0.04 2.71 2.65 2kklA15 ASP 28 HB3 0.15 -0.16 0.14 -0.04 2.70 2.79 2kklA15 PHE 29 H 0.50 0.01 0.18 -0.55 8.34 8.48 2kklA15 PHE 29 HA -0.01 0.11 0.39 -0.75 4.62 4.36 2kklA15 PHE 29 HB2 -0.01 -0.00 0.14 -0.04 3.15 3.24 2kklA15 PHE 29 HB3 -0.01 0.00 0.15 -0.04 3.06 3.17 2kklA15 PHE 29 HD2 -0.02 -0.13 0.06 -0.04 7.28 7.15 2kklA15 PHE 29 HE2 -0.03 0.16 -0.05 -0.04 7.38 7.42 2kklA15 PHE 29 HZ -0.01 0.06 -0.22 -0.04 7.32 7.11 2kklA15 LEU 30 H -0.01 0.09 0.11 -0.55 8.37 8.01 2kklA15 LEU 30 HA -0.15 -0.01 0.39 -0.75 4.35 3.82 2kklA15 LEU 30 HB2 -0.92 0.09 -0.08 -0.04 1.64 0.69 2kklA15 LEU 30 HB3 -0.33 0.02 0.01 -0.04 1.64 1.30 2kklA15 LEU 30 HG -0.32 -0.09 -0.09 -0.04 1.64 1.10 2kklA15 LEU 30 HD13 -0.37 0.01 -0.07 -0.04 0.93 0.46 2kklA15 LEU 30 HD23 -0.07 0.00 0.03 -0.04 0.89 0.81 2kklA15 SER 31 H -0.38 0.51 0.42 -0.55 8.46 8.46 2kklA15 SER 31 HA -0.12 0.00 0.40 -0.75 4.49 4.02 2kklA15 SER 31 HB2 -0.15 0.01 -0.14 -0.04 3.95 3.64 2kklA15 SER 31 HB3 -0.12 -0.02 -0.09 -0.04 3.93 3.66 2kklA15 GLU 32 H -0.06 0.03 0.00 -0.55 8.60 8.03 2kklA15 GLU 32 HA -0.02 0.21 0.66 -0.75 4.29 4.38 2kklA15 GLU 32 HB2 -0.02 0.14 -0.25 -0.04 2.09 1.91 2kklA15 GLU 32 HB3 -0.01 -0.23 0.14 -0.04 1.99 1.85 2kklA15 GLU 32 HG2 -0.00 0.07 0.05 -0.04 2.34 2.42 2kklA15 GLU 32 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 2kklA15 LEU 33 H -0.02 -0.02 0.19 -0.55 8.37 7.98 2kklA15 LEU 33 HA -0.01 0.23 0.83 -0.75 4.35 4.65 2kklA15 LEU 33 HB2 0.00 0.05 -0.08 -0.04 1.64 1.58 2kklA15 LEU 33 HB3 0.01 -0.03 0.06 -0.04 1.64 1.63 2kklA15 LEU 33 HG 0.01 -0.02 -0.19 -0.04 1.64 1.40 2kklA15 LEU 33 HD13 0.00 0.01 0.11 -0.04 0.93 1.00 2kklA15 LEU 33 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 2kklA15 ASP 34 H -0.01 -0.07 0.17 -0.55 8.40 7.95 2kklA15 ASP 34 HA -0.00 0.11 0.67 -0.75 4.63 4.64 2kklA15 ASP 34 HB2 -0.01 -0.04 0.20 -0.04 2.71 2.83 2kklA15 ASP 34 HB3 -0.00 0.11 0.01 -0.04 2.70 2.77 2kklA15 ALA 35 H -0.01 0.19 0.22 -0.55 8.40 8.26 2kklA15 ALA 35 HA -0.04 0.14 0.79 -0.75 4.34 4.47 2kklA15 ALA 35 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.32 2kklA15 PRO 36 HA -0.01 0.01 0.43 -0.51 4.44 4.36 2kklA15 PRO 36 HB2 -0.01 0.07 -0.06 -0.04 2.28 2.24 2kklA15 PRO 36 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 2kklA15 PRO 36 HG2 -0.01 0.11 0.09 -0.04 2.03 2.18 2kklA15 PRO 36 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 2kklA15 PRO 36 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 2kklA15 PRO 36 HD3 -0.01 0.17 0.29 -0.04 3.65 4.05 2kklA15 ALA 37 H -0.02 0.05 0.22 -0.55 8.40 8.11 2kklA15 ALA 37 HA -0.02 0.25 0.70 -0.75 4.34 4.51 2kklA15 ALA 37 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2kklA15 GLN 38 H -0.02 -0.22 0.04 -0.55 8.47 7.72 2kklA15 GLN 38 HA -0.04 0.22 0.51 -0.75 4.36 4.30 2kklA15 GLN 38 HB2 -0.03 0.01 0.02 -0.04 2.15 2.12 2kklA15 GLN 38 HB3 -0.02 0.18 -0.15 -0.04 2.02 1.99 2kklA15 GLN 38 HG2 -0.02 -0.08 -0.04 -0.04 2.40 2.22 2kklA15 GLN 38 HG3 -0.02 -0.15 -0.05 -0.04 2.39 2.13 2kklA15 GLN 38 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2kklA15 GLN 38 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 2kklA15 ALA 39 H -0.02 -0.12 0.17 -0.55 8.40 7.88 2kklA15 ALA 39 HA -0.01 -0.02 0.36 -0.75 4.34 3.91 2kklA15 ALA 39 HB3 -0.01 0.07 0.02 -0.04 1.41 1.45 2kklA15 GLY 40 H -0.02 -0.20 -1.02 -0.55 8.43 6.64 2kklA15 GLY 40 HA2 -0.02 -0.07 0.27 -0.51 4.01 3.68 2kklA15 GLY 40 HA3 -0.01 0.14 0.51 -0.51 4.01 4.14 2kklA15 THR 41 H -0.02 0.09 0.12 -0.55 8.28 7.92 2kklA15 THR 41 HA -0.03 0.20 0.84 -0.75 4.39 4.65 2kklA15 THR 41 HB -0.03 0.03 0.02 -0.04 4.32 4.30 2kklA15 THR 41 HG23 -0.02 -0.02 0.12 -0.04 1.22 1.26 2kklA15 GLU 42 H -0.02 0.26 0.08 -0.55 8.60 8.37 2kklA15 GLU 42 HA -0.02 -0.01 0.52 -0.75 4.29 4.03 2kklA15 GLU 42 HB2 -0.02 0.05 -0.01 -0.04 2.09 2.08 2kklA15 GLU 42 HB3 -0.01 0.11 -0.05 -0.04 1.99 1.99 2kklA15 GLU 42 HG2 -0.02 -0.02 -0.40 -0.04 2.34 1.86 2kklA15 GLU 42 HG3 -0.01 0.00 -0.06 -0.04 2.34 2.22 2kklA15 SER 43 H -0.02 0.11 0.14 -0.55 8.46 8.14 2kklA15 SER 43 HA -0.03 0.06 0.55 -0.75 4.49 4.31 2kklA15 SER 43 HB2 -0.03 0.03 0.16 -0.04 3.95 4.07 2kklA15 SER 43 HB3 -0.04 -0.07 0.08 -0.04 3.93 3.86 2kklA15 ALA 44 H -0.03 -0.01 0.26 -0.55 8.40 8.07 2kklA15 ALA 44 HA -0.02 0.10 0.46 -0.75 4.34 4.12 2kklA15 ALA 44 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.41 2kklA15 VAL 45 H -0.04 -0.07 0.23 -0.55 8.24 7.81 2kklA15 VAL 45 HA -0.04 0.23 0.73 -0.75 4.13 4.30 2kklA15 VAL 45 HB -0.08 -0.03 0.07 -0.04 2.12 2.04 2kklA15 VAL 45 HG13 -0.09 0.03 -0.11 -0.04 0.97 0.75 2kklA15 VAL 45 HG23 -0.04 0.00 0.03 -0.04 0.95 0.90 2kklA15 SER 46 H -0.04 -0.10 -0.05 -0.55 8.46 7.72 2kklA15 SER 46 HA -0.05 0.03 0.37 -0.75 4.49 4.09 2kklA15 SER 46 HB2 -0.04 -0.01 0.06 -0.04 3.95 3.92 2kklA15 SER 46 HB3 -0.03 0.01 0.01 -0.04 3.93 3.88 2kklA15 GLY 47 H -0.04 0.10 -0.01 -0.55 8.43 7.93 2kklA15 GLY 47 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 2kklA15 GLY 47 HA3 -0.03 0.19 0.46 -0.51 4.01 4.11 2kklA15 VAL 48 H -0.05 0.26 -0.02 -0.55 8.24 7.89 2kklA15 VAL 48 HA -0.06 0.01 0.31 -0.75 4.13 3.63 2kklA15 VAL 48 HB -0.03 0.18 0.16 -0.04 2.12 2.38 2kklA15 VAL 48 HG13 -0.04 -0.03 -0.05 -0.04 0.97 0.81 2kklA15 VAL 48 HG23 -0.05 -0.05 -0.22 -0.04 0.95 0.59 2kklA15 GLU 49 H -0.03 0.81 -0.65 -0.55 8.60 8.19 2kklA15 GLU 49 HA -0.02 -0.08 0.33 -0.75 4.29 3.76 2kklA15 GLU 49 HB2 -0.02 0.01 0.01 -0.04 2.09 2.04 2kklA15 GLU 49 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.88 2kklA15 GLU 49 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 2kklA15 GLU 49 HG3 -0.02 0.18 0.13 -0.04 2.34 2.59 2kklA15 GLY 50 H -0.02 0.01 0.12 -0.55 8.43 8.00 2kklA15 GLY 50 HA2 -0.02 -0.08 0.38 -0.51 4.01 3.77 2kklA15 GLY 50 HA3 -0.02 0.04 0.34 -0.51 4.01 3.87 2kklA15 LEU 51 H -0.05 -0.01 -0.05 -0.55 8.37 7.72 2kklA15 LEU 51 HA -0.04 0.22 0.77 -0.75 4.35 4.55 2kklA15 LEU 51 HB2 -0.07 0.19 -0.22 -0.04 1.64 1.50 2kklA15 LEU 51 HB3 -0.11 -0.13 0.13 -0.04 1.64 1.48 2kklA15 LEU 51 HG -0.08 -0.17 -0.06 -0.04 1.64 1.28 2kklA15 LEU 51 HD13 -0.04 -0.02 -0.24 -0.04 0.93 0.60 2kklA15 LEU 51 HD23 -0.04 0.03 -0.09 -0.04 0.89 0.75 2kklA15 PRO 52 HA -0.01 0.00 0.39 -0.51 4.44 4.32 2kklA15 PRO 52 HB2 0.01 0.13 0.04 -0.04 2.28 2.42 2kklA15 PRO 52 HB3 0.01 -0.03 0.15 -0.04 2.02 2.11 2kklA15 PRO 52 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 2kklA15 PRO 52 HG3 -0.00 -0.04 0.00 -0.04 2.03 1.94 2kklA15 PRO 52 HD2 -0.01 0.16 0.02 -0.04 3.68 3.81 2kklA15 PRO 52 HD3 -0.02 0.09 -0.44 -0.04 3.65 3.24 2kklA15 PRO 53 HA 0.06 0.09 0.47 -0.51 4.44 4.55 2kklA15 PRO 53 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 2kklA15 PRO 53 HB3 0.05 0.03 0.14 -0.04 2.02 2.20 2kklA15 PRO 53 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 2kklA15 PRO 53 HG3 0.05 0.04 0.11 -0.04 2.03 2.20 2kklA15 PRO 53 HD2 0.02 0.11 0.20 -0.04 3.68 3.97 2kklA15 PRO 53 HD3 0.02 0.07 0.25 -0.04 3.65 3.96 2kklA15 GLY 54 H 0.09 0.15 0.13 -0.55 8.43 8.25 2kklA15 GLY 54 HA2 0.02 -0.02 0.32 -0.51 4.01 3.83 2kklA15 GLY 54 HA3 0.05 0.17 0.69 -0.51 4.01 4.40 2kklA15 LEU 55 H 0.10 0.27 -0.43 -0.55 8.37 7.77 2kklA15 LEU 55 HA 0.18 0.27 0.90 -0.75 4.35 4.95 2kklA15 LEU 55 HB2 0.02 0.07 -0.08 -0.04 1.64 1.62 2kklA15 LEU 55 HB3 -0.00 -0.05 -0.05 -0.04 1.64 1.49 2kklA15 LEU 55 HG 0.07 -0.06 -0.51 -0.04 1.64 1.09 2kklA15 LEU 55 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2kklA15 LEU 55 HD23 0.07 0.03 -0.02 -0.04 0.89 0.93 2kklA15 ALA 56 H -0.13 0.30 0.23 -0.55 8.40 8.25 2kklA15 ALA 56 HA -0.13 0.13 0.72 -0.75 4.34 4.31 2kklA15 ALA 56 HB3 -0.28 0.02 -0.08 -0.04 1.41 1.03 2kklA15 LEU 57 H -0.33 0.44 0.37 -0.55 8.37 8.30 2kklA15 LEU 57 HA -0.25 0.20 1.09 -0.75 4.35 4.64 2kklA15 LEU 57 HB2 -0.17 -0.04 0.12 -0.04 1.64 1.52 2kklA15 LEU 57 HB3 -0.15 0.03 0.05 -0.04 1.64 1.53 2kklA15 LEU 57 HG -0.13 0.05 0.06 -0.04 1.64 1.58 2kklA15 LEU 57 HD13 -0.11 -0.05 -0.19 -0.04 0.93 0.54 2kklA15 LEU 57 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.72 2kklA15 LEU 58 H -0.17 0.42 0.34 -0.55 8.37 8.41 2kklA15 LEU 58 HA -0.24 0.30 1.04 -0.75 4.35 4.70 2kklA15 LEU 58 HB2 0.02 -0.06 0.03 -0.04 1.64 1.58 2kklA15 LEU 58 HB3 -0.07 -0.02 -0.05 -0.04 1.64 1.46 2kklA15 LEU 58 HG -0.38 -0.02 -0.29 -0.04 1.64 0.90 2kklA15 LEU 58 HD13 -0.33 -0.01 -0.19 -0.04 0.93 0.36 2kklA15 LEU 58 HD23 -0.57 0.06 -0.25 -0.04 0.89 0.09 2kklA15 VAL 59 H -0.06 0.39 0.31 -0.55 8.24 8.33 2kklA15 VAL 59 HA -0.07 0.28 1.03 -0.75 4.13 4.62 2kklA15 VAL 59 HB -0.03 -0.04 0.08 -0.04 2.12 2.08 2kklA15 VAL 59 HG13 -0.03 0.04 -0.12 -0.04 0.97 0.82 2kklA15 VAL 59 HG23 -0.08 0.01 -0.21 -0.04 0.95 0.63 2kklA15 VAL 60 H -0.02 0.50 0.19 -0.55 8.24 8.36 2kklA15 VAL 60 HA 0.07 0.21 0.74 -0.75 4.13 4.39 2kklA15 VAL 60 HB 0.04 -0.07 0.09 -0.04 2.12 2.14 2kklA15 VAL 60 HG13 0.14 0.01 -0.26 -0.04 0.97 0.82 2kklA15 VAL 60 HG23 0.15 0.01 -0.11 -0.04 0.95 0.96 2kklA15 LYS 61 H 0.06 0.38 0.14 -0.55 8.42 8.44 2kklA15 LYS 61 HA 0.03 0.09 0.47 -0.75 4.32 4.15 2kklA15 LYS 61 HB2 0.05 -0.10 0.21 -0.04 1.87 1.98 2kklA15 LYS 61 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 2kklA15 LYS 61 HG2 0.03 0.03 -0.05 -0.04 1.46 1.42 2kklA15 LYS 61 HG3 0.04 0.02 -0.11 -0.04 1.46 1.37 2kklA15 LYS 61 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2kklA15 LYS 61 HD3 0.04 0.00 -0.02 -0.04 1.68 1.65 2kklA15 LYS 61 HE2 0.04 0.01 -0.07 -0.04 2.99 2.93 2kklA15 LYS 61 HE3 0.04 0.05 -0.16 -0.04 2.99 2.88 2kklA15 ARG 62 H 0.05 0.12 0.18 -0.55 8.46 8.26 2kklA15 ARG 62 HA 0.03 0.20 0.91 -0.75 4.34 4.73 2kklA15 ARG 62 HB2 0.02 0.03 -0.04 -0.04 1.90 1.87 2kklA15 ARG 62 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 2kklA15 ARG 62 HG2 0.01 -0.01 -0.12 -0.04 1.67 1.52 2kklA15 ARG 62 HG3 0.02 0.03 0.10 -0.04 1.67 1.78 2kklA15 ARG 62 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2kklA15 ARG 62 HD3 0.01 0.00 -0.02 -0.04 3.22 3.16 2kklA15 GLY 63 H 0.04 0.29 0.20 -0.55 8.43 8.41 2kklA15 GLY 63 HA2 0.02 0.08 0.33 -0.51 4.01 3.93 2kklA15 GLY 63 HA3 0.13 0.08 0.53 -0.51 4.01 4.23 2kklA15 PRO 64 HA 0.04 0.13 0.46 -0.51 4.44 4.56 2kklA15 PRO 64 HB2 0.08 0.08 0.04 -0.04 2.28 2.43 2kklA15 PRO 64 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 2kklA15 PRO 64 HG2 0.21 0.02 0.08 -0.04 2.03 2.30 2kklA15 PRO 64 HG3 0.09 0.06 0.10 -0.04 2.03 2.23 2kklA15 PRO 64 HD2 0.17 0.10 0.25 -0.04 3.68 4.16 2kklA15 PRO 64 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 2kklA15 ASN 65 H 0.15 0.03 -0.36 -0.55 8.53 7.81 2kklA15 ASN 65 HA 0.04 0.26 0.78 -0.75 4.76 5.09 2kklA15 ASN 65 HB2 0.05 0.05 0.14 -0.04 2.88 3.08 2kklA15 ASN 65 HB3 0.10 -0.02 -0.00 -0.04 2.79 2.82 2kklA15 ASN 65 HD21 0.11 0.11 0.04 -0.04 7.03 7.25 2kklA15 ASN 65 HD22 0.07 -0.03 -0.04 -0.04 7.74 7.70 2kklA15 ALA 66 H 0.05 0.27 -0.54 -0.55 8.40 7.64 2kklA15 ALA 66 HA 0.04 -0.02 0.17 -0.75 4.34 3.78 2kklA15 ALA 66 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2kklA15 GLY 67 H -0.00 0.29 0.19 -0.55 8.43 8.36 2kklA15 GLY 67 HA2 -0.03 0.00 0.37 -0.51 4.01 3.84 2kklA15 GLY 67 HA3 -0.03 0.10 0.60 -0.51 4.01 4.16 2kklA15 SER 68 H -0.04 0.10 -0.24 -0.55 8.46 7.73 2kklA15 SER 68 HA -0.19 0.04 0.52 -0.75 4.49 4.10 2kklA15 SER 68 HB2 -0.07 -0.13 0.06 -0.04 3.95 3.77 2kklA15 SER 68 HB3 -0.39 -0.02 -0.00 -0.04 3.93 3.47 2kklA15 ARG 69 H -0.44 0.18 0.25 -0.55 8.46 7.90 2kklA15 ARG 69 HA -0.30 0.28 0.99 -0.75 4.34 4.55 2kklA15 ARG 69 HB2 -0.20 -0.08 0.04 -0.04 1.90 1.62 2kklA15 ARG 69 HB3 -0.17 0.03 0.04 -0.04 1.80 1.66 2kklA15 ARG 69 HG2 -0.13 0.04 -0.07 -0.04 1.67 1.47 2kklA15 ARG 69 HG3 -0.15 0.11 -0.49 -0.04 1.67 1.10 2kklA15 ARG 69 HD2 -0.08 0.01 -0.07 -0.04 3.22 3.03 2kklA15 ARG 69 HD3 -0.10 -0.07 -0.09 -0.04 3.22 2.92 2kklA15 PHE 70 H -0.13 0.43 0.32 -0.55 8.34 8.41 2kklA15 PHE 70 HA -0.06 0.21 0.92 -0.75 4.62 4.92 2kklA15 PHE 70 HB2 -0.16 -0.07 -0.02 -0.04 3.15 2.86 2kklA15 PHE 70 HB3 -0.13 0.04 -0.15 -0.04 3.06 2.78 2kklA15 PHE 70 HD2 -0.06 0.11 -0.05 -0.04 7.28 7.24 2kklA15 PHE 70 HE2 0.01 0.04 -0.04 -0.04 7.38 7.35 2kklA15 PHE 70 HZ -0.05 0.14 -0.04 -0.04 7.32 7.33 2kklA15 LEU 71 H 0.08 0.22 0.17 -0.55 8.37 8.28 2kklA15 LEU 71 HA -0.09 0.18 0.94 -0.75 4.35 4.63 2kklA15 LEU 71 HB2 -0.03 0.05 0.03 -0.04 1.64 1.65 2kklA15 LEU 71 HB3 -0.00 -0.01 0.17 -0.04 1.64 1.75 2kklA15 LEU 71 HG -0.03 -0.10 -0.35 -0.04 1.64 1.12 2kklA15 LEU 71 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.80 2kklA15 LEU 71 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2kklA15 LEU 72 H -0.19 0.53 0.26 -0.55 8.37 8.42 2kklA15 LEU 72 HA -0.18 0.06 0.71 -0.75 4.35 4.18 2kklA15 LEU 72 HB2 -0.55 -0.02 0.32 -0.04 1.64 1.35 2kklA15 LEU 72 HB3 -0.85 0.03 0.09 -0.04 1.64 0.87 2kklA15 LEU 72 HG -0.38 0.05 -0.11 -0.04 1.64 1.16 2kklA15 LEU 72 HD13 -0.75 -0.03 -0.21 -0.04 0.93 -0.10 2kklA15 LEU 72 HD23 -0.37 -0.00 -0.21 -0.04 0.89 0.28 2kklA15 ASP 73 H -0.03 0.35 -0.04 -0.55 8.40 8.13 2kklA15 ASP 73 HA 0.07 0.23 0.76 -0.75 4.63 4.93 2kklA15 ASP 73 HB2 0.01 -0.02 -0.07 -0.04 2.71 2.59 2kklA15 ASP 73 HB3 0.01 0.01 0.02 -0.04 2.70 2.71 2kklA15 GLN 74 H 0.06 0.08 -0.24 -0.55 8.47 7.82 2kklA15 GLN 74 HA 0.05 0.17 0.87 -0.75 4.36 4.70 2kklA15 GLN 74 HB2 0.01 0.03 -0.06 -0.04 2.15 2.10 2kklA15 GLN 74 HB3 0.01 -0.04 -0.06 -0.04 2.02 1.90 2kklA15 GLN 74 HG2 0.03 -0.22 -0.13 -0.04 2.40 2.03 2kklA15 GLN 74 HG3 0.02 -0.02 0.11 -0.04 2.39 2.46 2kklA15 GLN 74 HE21 0.00 -0.06 0.05 -0.04 6.97 6.92 2kklA15 GLN 74 HE22 -0.03 0.03 0.04 -0.04 7.69 7.69 2kklA15 ALA 75 H 0.06 0.16 0.10 -0.55 8.40 8.17 2kklA15 ALA 75 HA 0.07 0.07 0.35 -0.75 4.34 4.08 2kklA15 ALA 75 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 2kklA15 ILE 76 H 0.04 0.07 -0.08 -0.55 8.25 7.73 2kklA15 ILE 76 HA 0.09 0.32 0.95 -0.75 4.18 4.78 2kklA15 ILE 76 HB 0.01 -0.03 0.13 -0.04 1.89 1.95 2kklA15 ILE 76 HG12 0.03 0.03 -0.00 -0.04 1.49 1.51 2kklA15 ILE 76 HG13 0.03 -0.12 -0.19 -0.04 1.21 0.88 2kklA15 ILE 76 HG23 -0.01 0.04 -0.11 -0.04 0.93 0.80 2kklA15 ILE 76 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 2kklA15 THR 77 H 0.14 0.45 0.16 -0.55 8.28 8.47 2kklA15 THR 77 HA -0.09 0.12 0.93 -0.75 4.39 4.60 2kklA15 THR 77 HB 0.17 -0.03 0.07 -0.04 4.32 4.50 2kklA15 THR 77 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.02 2kklA15 SER 78 H -0.28 0.16 0.15 -0.55 8.46 7.95 2kklA15 SER 78 HA -0.12 0.07 0.90 -0.75 4.49 4.59 2kklA15 SER 78 HB2 -0.54 0.02 0.05 -0.04 3.95 3.45 2kklA15 SER 78 HB3 0.05 0.14 0.08 -0.04 3.93 4.16 2kklA15 ALA 79 H -0.10 0.44 0.33 -0.55 8.40 8.52 2kklA15 ALA 79 HA -0.14 0.12 0.78 -0.75 4.34 4.35 2kklA15 ALA 79 HB3 -0.08 -0.02 -0.01 -0.04 1.41 1.26 2kklA15 GLY 80 H -0.14 0.03 0.03 -0.55 8.43 7.80 2kklA15 GLY 80 HA2 -0.04 -0.15 0.29 -0.51 4.01 3.60 2kklA15 GLY 80 HA3 0.00 0.16 0.46 -0.51 4.01 4.12 2kklA15 ARG 81 H 0.03 0.36 0.09 -0.55 8.46 8.39 2kklA15 ARG 81 HA 0.04 0.03 0.71 -0.75 4.34 4.37 2kklA15 ARG 81 HB2 0.02 0.11 0.33 -0.04 1.90 2.31 2kklA15 ARG 81 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 2kklA15 ARG 81 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 2kklA15 ARG 81 HG3 0.04 0.02 -0.05 -0.04 1.67 1.64 2kklA15 ARG 81 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 2kklA15 ARG 81 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 2kklA15 HIS 82 H 0.08 0.15 -0.05 -0.55 8.41 8.05 2kklA15 HIS 82 HA -0.01 0.05 0.44 -0.75 4.63 4.36 2kklA15 HIS 82 HB2 -0.05 0.22 -0.41 -0.04 3.26 2.98 2kklA15 HIS 82 HB3 -0.10 -0.05 -0.07 -0.04 3.20 2.94 2kklA15 HIS 82 HD2 -0.02 0.30 -0.27 -0.04 6.97 6.94 2kklA15 HIS 82 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.62 2kklA15 PRO 83 HA 0.27 0.05 0.42 -0.51 4.44 4.67 2kklA15 PRO 83 HB2 0.08 0.03 0.01 -0.04 2.28 2.37 2kklA15 PRO 83 HB3 0.10 0.04 0.11 -0.04 2.02 2.22 2kklA15 PRO 83 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 2kklA15 PRO 83 HG3 0.07 0.04 0.08 -0.04 2.03 2.17 2kklA15 PRO 83 HD2 -0.05 0.13 0.15 -0.04 3.68 3.87 2kklA15 PRO 83 HD3 0.02 0.11 0.08 -0.04 3.65 3.82 2kklA15 ASP 84 H 0.33 0.16 0.16 -0.55 8.40 8.50 2kklA15 ASP 84 HA 0.17 -0.00 0.33 -0.75 4.63 4.37 2kklA15 ASP 84 HB2 0.10 -0.08 -0.34 -0.04 2.71 2.34 2kklA15 ASP 84 HB3 0.09 0.12 0.22 -0.04 2.70 3.09 2kklA15 SER 85 H -0.03 0.19 -0.51 -0.55 8.46 7.58 2kklA15 SER 85 HA -0.21 0.00 0.57 -0.75 4.49 4.10 2kklA15 SER 85 HB2 -0.43 0.18 0.12 -0.04 3.95 3.78 2kklA15 SER 85 HB3 -0.36 -0.10 0.14 -0.04 3.93 3.56 2kklA15 ASP 86 H -0.22 0.09 0.20 -0.55 8.40 7.92 2kklA15 ASP 86 HA -0.04 0.09 0.41 -0.75 4.63 4.33 2kklA15 ASP 86 HB2 -0.15 -0.09 0.14 -0.04 2.71 2.57 2kklA15 ASP 86 HB3 -0.03 -0.05 0.07 -0.04 2.70 2.65 2kklA15 ILE 87 H -0.45 0.04 -0.15 -0.55 8.25 7.14 2kklA15 ILE 87 HA -1.54 0.04 0.53 -0.75 4.18 2.46 2kklA15 ILE 87 HB -0.41 0.19 0.09 -0.04 1.89 1.72 2kklA15 ILE 87 HG12 -0.69 -0.01 -0.15 -0.04 1.49 0.61 2kklA15 ILE 87 HG13 -0.37 -0.07 -0.13 -0.04 1.21 0.59 2kklA15 ILE 87 HG23 -0.66 -0.04 -0.19 -0.04 0.93 0.00 2kklA15 ILE 87 HD13 -0.07 0.01 -0.20 -0.04 0.88 0.58 2kklA15 PHE 88 H -0.68 0.15 0.06 -0.55 8.34 7.32 2kklA15 PHE 88 HA -0.12 0.22 0.84 -0.75 4.62 4.81 2kklA15 PHE 88 HB2 0.16 -0.02 0.14 -0.04 3.15 3.39 2kklA15 PHE 88 HB3 0.02 -0.03 0.00 -0.04 3.06 3.02 2kklA15 PHE 88 HD2 0.06 -0.02 -0.03 -0.04 7.28 7.25 2kklA15 PHE 88 HE2 0.02 -0.14 -0.02 -0.04 7.38 7.20 2kklA15 PHE 88 HZ 0.01 -0.21 -0.07 -0.04 7.32 7.01 2kklA15 LEU 89 H -0.12 0.34 0.08 -0.55 8.37 8.12 2kklA15 LEU 89 HA -0.33 0.17 0.87 -0.75 4.35 4.30 2kklA15 LEU 89 HB2 -0.27 0.05 0.13 -0.04 1.64 1.51 2kklA15 LEU 89 HB3 -1.04 -0.09 0.09 -0.04 1.64 0.56 2kklA15 LEU 89 HG -0.44 -0.04 -0.31 -0.04 1.64 0.81 2kklA15 LEU 89 HD13 -0.29 -0.02 -0.06 -0.04 0.93 0.53 2kklA15 LEU 89 HD23 -0.98 0.03 -0.08 -0.04 0.89 -0.17 2kklA15 ASP 90 H -0.02 0.16 0.15 -0.55 8.40 8.15 2kklA15 ASP 90 HA 0.09 0.16 0.32 -0.75 4.63 4.45 2kklA15 ASP 90 HB2 0.20 0.03 0.14 -0.04 2.71 3.05 2kklA15 ASP 90 HB3 0.34 -0.13 0.06 -0.04 2.70 2.93 2kklA15 ASP 91 H 0.10 -0.14 -1.19 -0.55 8.40 6.62 2kklA15 ASP 91 HA 0.17 -0.11 0.27 -0.75 4.63 4.21 2kklA15 ASP 91 HB2 0.07 0.14 0.11 -0.04 2.71 2.99 2kklA15 ASP 91 HB3 0.06 0.10 -0.22 -0.04 2.70 2.60 2kklA15 VAL 92 H 0.33 -0.06 -0.54 -0.55 8.24 7.42 2kklA15 VAL 92 HA 0.07 0.18 0.43 -0.75 4.13 4.05 2kklA15 VAL 92 HB -0.01 0.03 0.01 -0.04 2.12 2.11 2kklA15 VAL 92 HG13 0.08 0.04 -0.01 -0.04 0.97 1.04 2kklA15 VAL 92 HG23 -0.06 -0.04 -0.02 -0.04 0.95 0.79 2kklA15 THR 93 H 0.11 -0.08 -0.28 -0.55 8.28 7.49 2kklA15 THR 93 HA 0.03 0.23 0.63 -0.75 4.39 4.52 2kklA15 THR 93 HB -0.02 -0.06 -0.00 -0.04 4.32 4.19 2kklA15 THR 93 HG23 -0.08 0.01 -0.26 -0.04 1.22 0.85 2kklA15 VAL 94 H 0.12 0.05 -0.27 -0.55 8.24 7.59 2kklA15 VAL 94 HA 0.08 0.07 0.82 -0.75 4.13 4.35 2kklA15 VAL 94 HB 0.08 0.04 0.07 -0.04 2.12 2.26 2kklA15 VAL 94 HG13 -0.04 0.01 -0.21 -0.04 0.97 0.69 2kklA15 VAL 94 HG23 0.21 -0.04 -0.09 -0.04 0.95 0.98 2kklA15 SER 95 H 0.24 0.06 0.05 -0.55 8.46 8.26 2kklA15 SER 95 HA 0.06 0.17 0.32 -0.75 4.49 4.29 2kklA15 SER 95 HB2 0.03 -0.18 0.23 -0.04 3.95 3.99 2kklA15 SER 95 HB3 0.06 0.12 0.11 -0.04 3.93 4.17 2kklA15 ARG 96 H 0.03 0.10 0.15 -0.55 8.46 8.18 2kklA15 ARG 96 HA 0.02 0.13 0.47 -0.75 4.34 4.21 2kklA15 ARG 96 HB2 0.00 -0.12 0.17 -0.04 1.90 1.90 2kklA15 ARG 96 HB3 -0.01 0.09 0.06 -0.04 1.80 1.90 2kklA15 ARG 96 HG2 0.00 0.07 0.08 -0.04 1.67 1.77 2kklA15 ARG 96 HG3 0.01 -0.06 0.11 -0.04 1.67 1.69 2kklA15 ARG 96 HD2 -0.00 -0.03 0.05 -0.04 3.22 3.19 2kklA15 ARG 96 HD3 -0.01 0.03 0.03 -0.04 3.22 3.24 2kklA15 ARG 97 H 0.03 -0.22 -0.10 -0.55 8.46 7.62 2kklA15 ARG 97 HA 0.04 0.44 0.87 -0.75 4.34 4.93 2kklA15 ARG 97 HB2 0.00 -0.15 -0.00 -0.04 1.90 1.72 2kklA15 ARG 97 HB3 0.01 0.02 -0.10 -0.04 1.80 1.69 2kklA15 ARG 97 HG2 0.06 0.19 -0.03 -0.04 1.67 1.85 2kklA15 ARG 97 HG3 0.00 -0.10 -0.41 -0.04 1.67 1.11 2kklA15 ARG 97 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.13 2kklA15 ARG 97 HD3 0.01 0.04 -0.05 -0.04 3.22 3.17 2kklA15 HIS 98 H 0.03 -0.10 0.06 -0.55 8.41 7.86 2kklA15 HIS 98 HA -0.02 0.02 0.46 -0.75 4.63 4.33 2kklA15 HIS 98 HB2 -0.00 -0.18 -0.15 -0.04 3.26 2.89 2kklA15 HIS 98 HB3 -0.04 0.19 0.14 -0.04 3.20 3.45 2kklA15 HIS 98 HD2 0.02 -0.13 0.14 -0.04 6.97 6.95 2kklA15 HIS 98 HE1 -0.03 0.08 0.05 -0.04 7.75 7.81 2kklA15 ALA 99 H 0.06 0.90 0.52 -0.55 8.40 9.33 2kklA15 ALA 99 HA -0.09 0.09 0.83 -0.75 4.34 4.42 2kklA15 ALA 99 HB3 -0.11 -0.01 -0.04 -0.04 1.41 1.21 2kklA15 GLU 100 H -0.24 0.46 0.27 -0.55 8.60 8.53 2kklA15 GLU 100 HA -0.32 0.14 0.97 -0.75 4.29 4.33 2kklA15 GLU 100 HB2 -0.08 -0.02 -0.16 -0.04 2.09 1.79 2kklA15 GLU 100 HB3 -0.09 0.02 0.01 -0.04 1.99 1.89 2kklA15 GLU 100 HG2 -0.04 0.12 -0.26 -0.04 2.34 2.12 2kklA15 GLU 100 HG3 -0.07 -0.01 -0.07 -0.04 2.34 2.15 2kklA15 PHE 101 H -0.11 0.71 0.35 -0.55 8.34 8.74 2kklA15 PHE 101 HA 0.04 0.22 1.07 -0.75 4.62 5.19 2kklA15 PHE 101 HB2 0.03 -0.06 0.22 -0.04 3.15 3.29 2kklA15 PHE 101 HB3 0.13 0.04 0.11 -0.04 3.06 3.29 2kklA15 PHE 101 HD2 -0.01 0.17 -0.09 -0.04 7.28 7.30 2kklA15 PHE 101 HE2 -0.04 -0.03 -0.21 -0.04 7.38 7.06 2kklA15 PHE 101 HZ -0.02 -0.03 -0.21 -0.04 7.32 7.01 2kklA15 ARG 102 H 0.20 0.39 0.25 -0.55 8.46 8.75 2kklA15 ARG 102 HA 0.09 0.18 0.92 -0.75 4.34 4.78 2kklA15 ARG 102 HB2 0.04 -0.06 -0.04 -0.04 1.90 1.80 2kklA15 ARG 102 HB3 0.03 0.01 -0.08 -0.04 1.80 1.72 2kklA15 ARG 102 HG2 0.03 -0.06 -0.65 -0.04 1.67 0.94 2kklA15 ARG 102 HG3 0.01 -0.01 -0.17 -0.04 1.67 1.46 2kklA15 ARG 102 HD2 0.03 0.17 -0.05 -0.04 3.22 3.34 2kklA15 ARG 102 HD3 0.01 -0.02 -0.16 -0.04 3.22 3.01 2kklA15 LEU 103 H 0.03 0.23 0.10 -0.55 8.37 8.19 2kklA15 LEU 103 HA -0.12 0.17 0.93 -0.75 4.35 4.57 2kklA15 LEU 103 HB2 -0.20 0.12 0.00 -0.04 1.64 1.53 2kklA15 LEU 103 HB3 -0.08 -0.08 0.18 -0.04 1.64 1.62 2kklA15 LEU 103 HG -0.21 -0.05 -0.33 -0.04 1.64 1.01 2kklA15 LEU 103 HD13 -0.65 -0.01 -0.40 -0.04 0.93 -0.17 2kklA15 LEU 103 HD23 -0.35 0.01 -0.13 -0.04 0.89 0.39 2kklA15 GLU 104 H -0.09 0.09 0.15 -0.55 8.60 8.20 2kklA15 GLU 104 HA -0.05 0.15 0.58 -0.75 4.29 4.21 2kklA15 GLU 104 HB2 -0.02 0.01 0.01 -0.04 2.09 2.05 2kklA15 GLU 104 HB3 -0.02 0.11 -0.24 -0.04 1.99 1.80 2kklA15 GLU 104 HG2 -0.02 -0.04 -0.16 -0.04 2.34 2.08 2kklA15 GLU 104 HG3 -0.03 0.04 -0.17 -0.04 2.34 2.15 2kklA15 ASN 105 H -0.05 0.11 0.15 -0.55 8.53 8.19 2kklA15 ASN 105 HA -0.04 0.21 0.64 -0.75 4.76 4.82 2kklA15 ASN 105 HB2 -0.04 0.05 0.16 -0.04 2.88 3.01 2kklA15 ASN 105 HB3 -0.03 0.05 0.20 -0.04 2.79 2.96 2kklA15 ASN 105 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.94 2kklA15 ASN 105 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.68 2kklA15 ASN 106 H -0.07 0.29 -0.82 -0.55 8.53 7.38 2kklA15 ASN 106 HA -0.09 0.02 0.22 -0.75 4.76 4.16 2kklA15 ASN 106 HB2 -0.04 -0.02 -0.15 -0.04 2.88 2.63 2kklA15 ASN 106 HB3 -0.04 0.19 -0.01 -0.04 2.79 2.89 2kklA15 ASN 106 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 2kklA15 ASN 106 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 2kklA15 GLU 107 H -0.11 -0.13 -1.19 -0.55 8.60 6.63 2kklA15 GLU 107 HA -0.12 0.12 0.70 -0.75 4.29 4.24 2kklA15 GLU 107 HB2 -0.04 -0.01 -0.04 -0.04 2.09 1.96 2kklA15 GLU 107 HB3 -0.01 0.08 0.06 -0.04 1.99 2.08 2kklA15 GLU 107 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2kklA15 GLU 107 HG3 -0.03 0.02 -0.53 -0.04 2.34 1.76 2kklA15 PHE 108 H 0.10 0.14 0.08 -0.55 8.34 8.11 2kklA15 PHE 108 HA 0.03 0.12 0.53 -0.75 4.62 4.54 2kklA15 PHE 108 HB2 0.01 -0.03 0.05 -0.04 3.15 3.14 2kklA15 PHE 108 HB3 0.04 0.03 -0.04 -0.04 3.06 3.05 2kklA15 PHE 108 HD2 0.11 -0.01 -0.09 -0.04 7.28 7.24 2kklA15 PHE 108 HE2 0.03 0.13 -0.24 -0.04 7.38 7.26 2kklA15 PHE 108 HZ 0.01 0.19 -0.04 -0.04 7.32 7.43 2kklA15 ASN 109 H 0.21 0.38 0.36 -0.55 8.53 8.94 2kklA15 ASN 109 HA 0.07 -0.01 0.97 -0.75 4.76 5.03 2kklA15 ASN 109 HB2 0.05 0.04 0.08 -0.04 2.88 3.01 2kklA15 ASN 109 HB3 0.03 -0.00 -0.11 -0.04 2.79 2.67 2kklA15 ASN 109 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.88 2kklA15 ASN 109 HD22 0.02 -0.07 -0.14 -0.04 7.74 7.50 2kklA15 VAL 110 H 0.09 0.54 0.35 -0.55 8.24 8.67 2kklA15 VAL 110 HA 0.09 0.23 1.05 -0.75 4.13 4.74 2kklA15 VAL 110 HB 0.29 -0.02 -0.14 -0.04 2.12 2.22 2kklA15 VAL 110 HG13 0.05 0.03 -0.01 -0.04 0.97 1.00 2kklA15 VAL 110 HG23 -0.19 0.00 -0.15 -0.04 0.95 0.57 2kklA15 VAL 111 H -0.10 0.75 0.38 -0.55 8.24 8.72 2kklA15 VAL 111 HA -0.02 0.19 1.06 -0.75 4.13 4.61 2kklA15 VAL 111 HB -0.03 0.01 0.07 -0.04 2.12 2.13 2kklA15 VAL 111 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 2kklA15 VAL 111 HG23 0.00 -0.03 -0.21 -0.04 0.95 0.67 2kklA15 ASP 112 H -0.03 0.47 0.32 -0.55 8.40 8.62 2kklA15 ASP 112 HA -0.06 0.11 0.77 -0.75 4.63 4.69 2kklA15 ASP 112 HB2 -0.03 0.08 0.25 -0.04 2.71 2.97 2kklA15 ASP 112 HB3 -0.03 0.07 0.21 -0.04 2.70 2.91 2kklA15 VAL 113 H -0.07 0.27 0.24 -0.55 8.24 8.13 2kklA15 VAL 113 HA -0.03 0.25 0.67 -0.75 4.13 4.26 2kklA15 VAL 113 HB -0.03 0.03 0.10 -0.04 2.12 2.18 2kklA15 VAL 113 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 2kklA15 VAL 113 HG23 -0.06 -0.03 0.03 -0.04 0.95 0.85 2kklA15 GLY 114 H -0.05 0.05 -0.10 -0.55 8.43 7.78 2kklA15 GLY 114 HA2 -0.04 -0.02 0.20 -0.51 4.01 3.64 2kklA15 GLY 114 HA3 -0.03 0.15 0.30 -0.51 4.01 3.92 2kklA15 SER 115 H -0.05 -0.10 -0.87 -0.55 8.46 6.90 2kklA15 SER 115 HA -0.03 0.12 0.38 -0.75 4.49 4.21 2kklA15 SER 115 HB2 -0.03 0.01 0.04 -0.04 3.95 3.93 2kklA15 SER 115 HB3 -0.03 0.05 0.05 -0.04 3.93 3.96 2kklA15 LEU 116 H -0.09 0.06 -0.23 -0.55 8.37 7.56 2kklA15 LEU 116 HA -0.04 0.07 0.38 -0.75 4.35 4.01 2kklA15 LEU 116 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.59 2kklA15 LEU 116 HB3 -0.03 0.25 -0.06 -0.04 1.64 1.76 2kklA15 LEU 116 HG -0.09 -0.13 0.01 -0.04 1.64 1.39 2kklA15 LEU 116 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.74 2kklA15 LEU 116 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2kklA15 ASN 117 H -0.03 0.15 0.05 -0.55 8.53 8.15 2kklA15 ASN 117 HA -0.00 0.01 0.39 -0.75 4.76 4.40 2kklA15 ASN 117 HB2 -0.09 0.12 -0.03 -0.04 2.88 2.84 2kklA15 ASN 117 HB3 0.03 0.04 0.06 -0.04 2.79 2.89 2kklA15 ASN 117 HD21 0.05 -0.00 -0.05 -0.04 7.03 6.99 2kklA15 ASN 117 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 2kklA15 GLY 118 H -0.00 0.05 0.05 -0.55 8.43 7.99 2kklA15 GLY 118 HA2 -0.04 -0.07 0.41 -0.51 4.01 3.80 2kklA15 GLY 118 HA3 0.01 0.05 0.29 -0.51 4.01 3.86 2kklA15 THR 119 H -0.01 -0.00 0.23 -0.55 8.28 7.95 2kklA15 THR 119 HA 0.03 0.11 0.53 -0.75 4.39 4.30 2kklA15 THR 119 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 2kklA15 THR 119 HG23 -0.11 0.00 -0.00 -0.04 1.22 1.07 2kklA15 TYR 120 H -0.46 0.23 0.21 -0.55 8.29 7.72 2kklA15 TYR 120 HA 0.03 0.07 0.74 -0.75 4.56 4.65 2kklA15 TYR 120 HB2 0.03 -0.03 -0.17 -0.04 3.06 2.84 2kklA15 TYR 120 HB3 0.03 0.07 -0.19 -0.04 2.98 2.85 2kklA15 TYR 120 HD2 0.04 0.07 -0.39 -0.04 7.15 6.82 2kklA15 TYR 120 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 2kklA15 VAL 121 H 0.18 0.26 -0.09 -0.55 8.24 8.05 2kklA15 VAL 121 HA 0.05 0.20 0.91 -0.75 4.13 4.54 2kklA15 VAL 121 HB 0.05 -0.00 -0.08 -0.04 2.12 2.05 2kklA15 VAL 121 HG13 0.07 0.04 0.04 -0.04 0.97 1.08 2kklA15 VAL 121 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 2kklA15 ASN 122 H 0.10 0.29 0.12 -0.55 8.53 8.50 2kklA15 ASN 122 HA 0.11 0.03 0.37 -0.75 4.76 4.52 2kklA15 ASN 122 HB2 0.07 -0.01 -0.08 -0.04 2.88 2.82 2kklA15 ASN 122 HB3 0.06 0.06 0.09 -0.04 2.79 2.96 2kklA15 ASN 122 HD21 0.04 0.02 -0.10 -0.04 7.03 6.95 2kklA15 ASN 122 HD22 0.01 -0.01 0.06 -0.04 7.74 7.77 2kklA15 ARG 123 H 0.08 0.14 0.27 -0.55 8.46 8.40 2kklA15 ARG 123 HA 0.02 0.12 0.65 -0.75 4.34 4.38 2kklA15 ARG 123 HB2 0.01 -0.01 0.21 -0.04 1.90 2.06 2kklA15 ARG 123 HB3 0.02 0.03 -0.09 -0.04 1.80 1.73 2kklA15 ARG 123 HG2 0.04 -0.08 -0.02 -0.04 1.67 1.57 2kklA15 ARG 123 HG3 0.03 0.04 -0.01 -0.04 1.67 1.69 2kklA15 ARG 123 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 2kklA15 ARG 123 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 2kklA15 GLU 124 H 0.11 0.56 0.00 -0.55 8.60 8.73 2kklA15 GLU 124 HA 0.03 0.17 0.75 -0.75 4.29 4.49 2kklA15 GLU 124 HB2 0.06 -0.05 0.18 -0.04 2.09 2.23 2kklA15 GLU 124 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 2kklA15 GLU 124 HG2 0.03 0.24 -0.12 -0.04 2.34 2.45 2kklA15 GLU 124 HG3 0.05 -0.20 -0.42 -0.04 2.34 1.72 2kklA15 PRO 125 HA 0.16 -0.07 0.47 -0.51 4.44 4.49 2kklA15 PRO 125 HB2 0.03 0.01 0.04 -0.04 2.28 2.31 2kklA15 PRO 125 HB3 0.08 0.08 -0.00 -0.04 2.02 2.14 2kklA15 PRO 125 HG2 -0.03 0.04 0.01 -0.04 2.03 2.01 2kklA15 PRO 125 HG3 -0.06 0.03 -0.03 -0.04 2.03 1.92 2kklA15 PRO 125 HD2 0.01 0.13 0.10 -0.04 3.68 3.88 2kklA15 PRO 125 HD3 -0.00 0.12 -0.22 -0.04 3.65 3.51 2kklA15 VAL 126 H 0.08 0.27 0.29 -0.55 8.24 8.34 2kklA15 VAL 126 HA 0.03 0.11 0.68 -0.75 4.13 4.19 2kklA15 VAL 126 HB 0.03 -0.09 0.13 -0.04 2.12 2.15 2kklA15 VAL 126 HG13 0.03 0.07 -0.21 -0.04 0.97 0.82 2kklA15 VAL 126 HG23 0.04 -0.04 -0.17 -0.04 0.95 0.75 2kklA15 ASP 127 H 0.02 0.16 0.17 -0.55 8.40 8.20 2kklA15 ASP 127 HA 0.01 0.03 0.49 -0.75 4.63 4.40 2kklA15 ASP 127 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 2kklA15 ASP 127 HB3 0.00 0.00 0.16 -0.04 2.70 2.82 2kklA15 SER 128 H 0.01 0.12 -0.03 -0.55 8.46 8.02 2kklA15 SER 128 HA 0.01 0.25 0.76 -0.75 4.49 4.76 2kklA15 SER 128 HB2 0.00 0.00 -0.07 -0.04 3.95 3.84 2kklA15 SER 128 HB3 0.01 -0.08 -0.02 -0.04 3.93 3.80 2kklA15 ALA 129 H 0.03 0.44 0.29 -0.55 8.40 8.61 2kklA15 ALA 129 HA 0.02 0.11 0.70 -0.75 4.34 4.42 2kklA15 ALA 129 HB3 0.04 0.01 -0.12 -0.04 1.41 1.29 2kklA15 VAL 130 H 0.03 0.15 0.14 -0.55 8.24 8.00 2kklA15 VAL 130 HA 0.01 0.05 0.74 -0.75 4.13 4.18 2kklA15 VAL 130 HB 0.02 -0.03 0.14 -0.04 2.12 2.20 2kklA15 VAL 130 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.87 2kklA15 VAL 130 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.87 2kklA15 LEU 131 H -0.06 0.43 0.38 -0.55 8.37 8.57 2kklA15 LEU 131 HA -0.20 0.02 0.47 -0.75 4.35 3.89 2kklA15 LEU 131 HB2 -0.51 0.10 -0.06 -0.04 1.64 1.13 2kklA15 LEU 131 HB3 -1.31 -0.04 -0.10 -0.04 1.64 0.16 2kklA15 LEU 131 HG -0.00 -0.05 -0.14 -0.04 1.64 1.41 2kklA15 LEU 131 HD13 0.08 -0.01 -0.28 -0.04 0.93 0.68 2kklA15 LEU 131 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.68 2kklA15 ALA 132 H -0.31 0.17 0.16 -0.55 8.40 7.87 2kklA15 ALA 132 HA -0.13 0.11 0.65 -0.75 4.34 4.21 2kklA15 ALA 132 HB3 -0.09 0.03 -0.11 -0.04 1.41 1.20 2kklA15 ASN 133 H 0.08 0.12 0.09 -0.55 8.53 8.28 2kklA15 ASN 133 HA 0.30 0.06 0.34 -0.75 4.76 4.70 2kklA15 ASN 133 HB2 0.26 0.00 0.12 -0.04 2.88 3.23 2kklA15 ASN 133 HB3 0.10 0.04 0.13 -0.04 2.79 3.02 2kklA15 ASN 133 HD21 0.30 0.23 0.11 -0.04 7.03 7.64 2kklA15 ASN 133 HD22 0.16 0.20 -0.06 -0.04 7.74 8.00 2kklA15 GLY 134 H 0.12 0.52 0.51 -0.55 8.43 9.04 2kklA15 GLY 134 HA2 0.06 -0.04 0.37 -0.51 4.01 3.89 2kklA15 GLY 134 HA3 0.01 0.11 0.63 -0.51 4.01 4.24 2kklA15 ASP 135 H 0.10 0.32 0.08 -0.55 8.40 8.36 2kklA15 ASP 135 HA 0.01 0.11 0.70 -0.75 4.63 4.70 2kklA15 ASP 135 HB2 0.03 0.01 0.18 -0.04 2.71 2.89 2kklA15 ASP 135 HB3 0.00 -0.04 0.07 -0.04 2.70 2.69 2kklA15 GLU 136 H 0.04 0.13 0.22 -0.55 8.60 8.45 2kklA15 GLU 136 HA 0.06 0.17 1.00 -0.75 4.29 4.76 2kklA15 GLU 136 HB2 0.06 -0.09 0.20 -0.04 2.09 2.22 2kklA15 GLU 136 HB3 0.06 0.04 0.05 -0.04 1.99 2.10 2kklA15 GLU 136 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 2kklA15 GLU 136 HG3 0.05 0.04 -0.16 -0.04 2.34 2.23 2kklA15 VAL 137 H 0.06 0.65 0.38 -0.55 8.24 8.78 2kklA15 VAL 137 HA 0.02 0.14 0.92 -0.75 4.13 4.45 2kklA15 VAL 137 HB 0.09 0.01 -0.10 -0.04 2.12 2.08 2kklA15 VAL 137 HG13 0.13 -0.01 -0.26 -0.04 0.97 0.78 2kklA15 VAL 137 HG23 0.13 -0.02 -0.33 -0.04 0.95 0.69 2kklA15 GLN 138 H -0.13 0.25 0.12 -0.55 8.47 8.17 2kklA15 GLN 138 HA -0.01 0.22 0.94 -0.75 4.36 4.75 2kklA15 GLN 138 HB2 -0.03 -0.00 -0.09 -0.04 2.15 1.99 2kklA15 GLN 138 HB3 -0.43 -0.02 0.12 -0.04 2.02 1.66 2kklA15 GLN 138 HG2 0.15 -0.02 -0.08 -0.04 2.40 2.41 2kklA15 GLN 138 HG3 0.01 -0.04 -0.26 -0.04 2.39 2.06 2kklA15 GLN 138 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.94 2kklA15 GLN 138 HE22 0.06 -0.09 -0.06 -0.04 7.69 7.56 2kklA15 ILE 139 H -0.01 0.62 -0.00 -0.55 8.25 8.31 2kklA15 ILE 139 HA -0.23 0.10 0.80 -0.75 4.18 4.09 2kklA15 ILE 139 HB -0.04 0.03 -0.06 -0.04 1.89 1.78 2kklA15 ILE 139 HG12 -0.06 0.03 -0.14 -0.04 1.49 1.28 2kklA15 ILE 139 HG13 -0.02 -0.10 -0.70 -0.04 1.21 0.35 2kklA15 ILE 139 HG23 -0.39 -0.02 -0.18 -0.04 0.93 0.30 2kklA15 ILE 139 HD13 0.06 -0.00 -0.20 -0.04 0.88 0.70 2kklA15 GLY 140 H -0.50 0.17 0.02 -0.55 8.43 7.58 2kklA15 GLY 140 HA2 -0.01 0.08 0.33 -0.51 4.01 3.89 2kklA15 GLY 140 HA3 -0.11 0.01 0.17 -0.51 4.01 3.57 2kklA15 LYS 141 H -0.00 0.09 -0.20 -0.55 8.42 7.75 2kklA15 LYS 141 HA -0.03 -0.00 0.28 -0.75 4.32 3.81 2kklA15 LYS 141 HB2 -0.12 -0.05 -0.36 -0.04 1.87 1.31 2kklA15 LYS 141 HB3 -0.35 -0.00 0.18 -0.04 1.79 1.58 2kklA15 LYS 141 HG2 -0.07 -0.00 -0.01 -0.04 1.46 1.34 2kklA15 LYS 141 HG3 -0.14 -0.00 -0.06 -0.04 1.46 1.22 2kklA15 LYS 141 HD2 -0.21 -0.02 -0.20 -0.04 1.69 1.21 2kklA15 LYS 141 HD3 -0.07 0.00 -0.09 -0.04 1.68 1.48 2kklA15 LYS 141 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2kklA15 LYS 141 HE3 -0.09 -0.00 -0.05 -0.04 2.99 2.81 2kklA15 PHE 142 H -0.19 0.77 0.37 -0.55 8.34 8.75 2kklA15 PHE 142 HA 0.01 -0.08 0.41 -0.75 4.62 4.21 2kklA15 PHE 142 HB2 -0.05 0.25 0.12 -0.04 3.15 3.43 2kklA15 PHE 142 HB3 0.00 -0.04 -0.07 -0.04 3.06 2.91 2kklA15 PHE 142 HD2 -0.00 0.10 0.08 -0.04 7.28 7.41 2kklA15 PHE 142 HE2 0.02 -0.15 0.05 -0.04 7.38 7.26 2kklA15 PHE 142 HZ 0.03 -0.04 0.09 -0.04 7.32 7.36 2kklA15 ARG 143 H 0.16 0.13 0.29 -0.55 8.46 8.48 2kklA15 ARG 143 HA 0.07 0.19 0.98 -0.75 4.34 4.83 2kklA15 ARG 143 HB2 0.07 -0.18 0.31 -0.04 1.90 2.06 2kklA15 ARG 143 HB3 0.06 0.02 0.13 -0.04 1.80 1.97 2kklA15 ARG 143 HG2 0.05 0.03 0.05 -0.04 1.67 1.76 2kklA15 ARG 143 HG3 0.04 0.17 0.06 -0.04 1.67 1.89 2kklA15 ARG 143 HD2 0.03 -0.09 0.07 -0.04 3.22 3.20 2kklA15 ARG 143 HD3 0.04 -0.00 0.04 -0.04 3.22 3.26 2kklA15 LEU 144 H 0.06 0.64 0.38 -0.55 8.37 8.91 2kklA15 LEU 144 HA 0.06 0.22 0.88 -0.75 4.35 4.75 2kklA15 LEU 144 HB2 0.07 -0.02 -0.12 -0.04 1.64 1.53 2kklA15 LEU 144 HB3 0.04 -0.03 -0.10 -0.04 1.64 1.52 2kklA15 LEU 144 HG 0.10 0.16 -0.58 -0.04 1.64 1.28 2kklA15 LEU 144 HD13 0.08 -0.01 -0.39 -0.04 0.93 0.57 2kklA15 LEU 144 HD23 0.04 -0.01 -0.24 -0.04 0.89 0.64 2kklA15 VAL 145 H 0.02 0.36 0.28 -0.55 8.24 8.35 2kklA15 VAL 145 HA 0.07 0.13 1.05 -0.75 4.13 4.62 2kklA15 VAL 145 HB 0.04 -0.03 -0.07 -0.04 2.12 2.02 2kklA15 VAL 145 HG13 0.00 0.03 0.03 -0.04 0.97 0.99 2kklA15 VAL 145 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 2kklA15 PHE 146 H 0.16 0.59 0.19 -0.55 8.34 8.74 2kklA15 PHE 146 HA -0.07 0.14 0.75 -0.75 4.62 4.69 2kklA15 PHE 146 HB2 -0.04 -0.04 -0.03 -0.04 3.15 2.99 2kklA15 PHE 146 HB3 -0.02 0.08 0.16 -0.04 3.06 3.24 2kklA15 PHE 146 HD2 -0.09 -0.06 -0.43 -0.04 7.28 6.66 2kklA15 PHE 146 HE2 -0.17 -0.00 -0.22 -0.04 7.38 6.95 2kklA15 PHE 146 HZ -0.12 -0.00 -0.16 -0.04 7.32 6.99 2kklA15 LEU 147 H -0.35 0.58 0.38 -0.55 8.37 8.43 2kklA15 LEU 147 HA 0.08 -0.03 0.92 -0.75 4.35 4.58 2kklA15 LEU 147 HB2 -0.08 0.04 0.02 -0.04 1.64 1.58 2kklA15 LEU 147 HB3 -0.01 0.05 0.00 -0.04 1.64 1.64 2kklA15 LEU 147 HG 0.01 -0.09 -0.72 -0.04 1.64 0.80 2kklA15 LEU 147 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 2kklA15 LEU 147 HD23 0.06 -0.02 0.08 -0.04 0.89 0.97 2kklA15 THR 148 H 0.07 0.22 0.04 -0.55 8.28 8.07 2kklA15 THR 148 HA -0.11 0.06 0.88 -0.75 4.39 4.47 2kklA15 THR 148 HB -0.06 0.18 0.11 -0.04 4.32 4.51 2kklA15 THR 148 HG23 0.16 -0.03 -0.19 -0.04 1.22 1.11 2kklA15 GLY 149 H -0.10 0.11 0.03 -0.55 8.43 7.93 2kklA15 GLY 149 HA2 -0.07 0.02 0.27 -0.51 4.01 3.72 2kklA15 GLY 149 HA3 -0.15 -0.01 0.36 -0.51 4.01 3.70 2kklA15 HIS 150 H -0.27 0.05 0.20 -0.55 8.41 7.85 2kklA15 HIS 150 HA 0.02 -0.07 0.42 -0.75 4.63 4.25 2kklA15 HIS 150 HB2 0.03 0.09 -0.08 -0.04 3.26 3.25 2kklA15 HIS 150 HB3 0.03 -0.03 0.06 -0.04 3.20 3.22 2kklA15 HIS 150 HD2 0.02 -0.06 0.11 -0.04 6.97 7.00 2kklA15 HIS 150 HE1 0.04 -0.05 0.04 -0.04 7.75 7.74 2kklA15 LYS 151 H 0.09 0.06 0.05 -0.55 8.42 8.06 2kklA15 LYS 151 HA 0.05 0.16 0.67 -0.75 4.32 4.45 2kklA15 LYS 151 HB2 0.04 -0.03 0.16 -0.04 1.87 2.00 2kklA15 LYS 151 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.76 2kklA15 LYS 151 HG2 0.02 0.07 -0.11 -0.04 1.46 1.40 2kklA15 LYS 151 HG3 0.02 -0.07 -0.18 -0.04 1.46 1.18 2kklA15 LYS 151 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2kklA15 LYS 151 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2kklA15 LYS 151 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2kklA15 LYS 151 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2kklA15 GLN 152 H 0.06 0.28 0.02 -0.55 8.47 8.28 2kklA15 GLN 152 HA 0.04 -0.03 0.52 -0.75 4.36 4.15 2kklA15 GLN 152 HB2 0.06 0.13 -0.17 -0.04 2.15 2.12 2kklA15 GLN 152 HB3 0.08 0.07 -0.01 -0.04 2.02 2.11 2kklA15 GLN 152 HG2 0.06 0.09 -0.13 -0.04 2.40 2.38 2kklA15 GLN 152 HG3 0.04 -0.08 0.07 -0.04 2.39 2.38 2kklA15 GLN 152 HE21 0.04 -0.04 0.00 -0.04 6.97 6.94 2kklA15 GLN 152 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.68 2kklA15 GLY 153 H 0.03 0.14 0.10 -0.55 8.43 8.15 2kklA15 GLY 153 HA2 0.03 0.18 0.62 -0.51 4.01 4.33 2kklA15 GLY 153 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 2kklA15 GLU 154 H 0.03 -0.06 -0.31 -0.55 8.60 7.72 2kklA15 GLU 154 HA 0.01 0.05 0.51 -0.75 4.29 4.10 2kklA15 GLU 154 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 2kklA15 GLU 154 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 2kklA15 GLU 154 HG2 0.02 0.08 -0.12 -0.04 2.34 2.28 2kklA15 GLU 154 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2kklA15 ASP 155 H 0.00 0.06 0.14 -0.55 8.40 8.05 2kklA15 ASP 155 HA -0.02 -0.01 0.33 -0.75 4.63 4.18 2kklA15 ASP 155 HB2 0.05 0.16 -0.15 -0.04 2.71 2.73 2kklA15 ASP 155 HB3 0.06 0.12 0.13 -0.04 2.70 2.97 2kklA15 LEU 156 H -0.02 -0.01 -0.04 -0.55 8.37 7.75 2kklA15 LEU 156 HA -0.03 0.13 0.43 -0.75 4.35 4.12 2kklA15 LEU 156 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.60 2kklA15 LEU 156 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 2kklA15 LEU 156 HG -0.00 -0.02 0.04 -0.04 1.64 1.63 2kklA15 LEU 156 HD13 0.00 -0.03 0.04 -0.04 0.93 0.91 2kklA15 LEU 156 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 2kklA15 GLU 157 H -0.02 0.16 0.16 -0.55 8.60 8.36 2kklA15 GLU 157 HA 0.01 0.01 0.32 -0.75 4.29 3.87 2kklA15 GLU 157 HB2 0.01 -0.07 -0.10 -0.04 2.09 1.88 2kklA15 GLU 157 HB3 0.01 0.12 0.00 -0.04 1.99 2.08 2kklA15 GLU 157 HG2 0.01 0.01 0.18 -0.04 2.34 2.50 2kklA15 GLU 157 HG3 0.02 -0.01 0.09 -0.04 2.34 2.41 2kklA15 HIS 158 H -0.29 0.30 -0.64 -0.55 8.41 7.23 2kklA15 HIS 158 HA -0.17 0.06 0.64 -0.75 4.63 4.41 2kklA15 HIS 158 HB2 -0.13 0.11 -0.32 -0.04 3.26 2.88 2kklA15 HIS 158 HB3 -0.17 -0.09 -0.18 -0.04 3.20 2.71 2kklA15 HIS 158 HD2 -0.11 0.04 0.00 -0.04 6.97 6.85 2kklA15 HIS 158 HE1 -0.86 -0.04 -0.14 -0.04 7.75 6.67 2kklA15 HIS 159 H -0.64 0.21 0.03 -0.55 8.41 7.48 2kklA15 HIS 159 HA 0.03 0.10 0.79 -0.75 4.63 4.79 2kklA15 HIS 159 HB2 -0.13 -0.01 0.03 -0.04 3.26 3.11 2kklA15 HIS 159 HB3 -0.02 0.03 -0.00 -0.04 3.20 3.16 2kklA15 HIS 159 HD2 -0.05 -0.04 -0.22 -0.04 6.97 6.61 2kklA15 HIS 159 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74 2kklA15 HIS 160 H 0.25 0.15 0.09 -0.55 8.41 8.36 2kklA15 HIS 160 HA -0.13 0.07 0.43 -0.75 4.63 4.25 2kklA15 HIS 160 HB2 -0.19 -0.04 0.12 -0.04 3.26 3.11 2kklA15 HIS 160 HB3 -0.25 0.01 0.00 -0.04 3.20 2.92 2kklA15 HIS 160 HD2 -0.01 0.00 0.00 -0.04 6.97 6.92 2kklA15 HIS 160 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.67 2kklA15 HIS 161 H 0.08 -0.00 -0.10 -0.55 8.41 7.84 2kklA15 HIS 161 HA 0.00 0.05 0.56 -0.75 4.63 4.49 2kklA15 HIS 161 HB2 0.03 0.01 0.02 -0.04 3.26 3.27 2kklA15 HIS 161 HB3 0.04 0.07 -0.00 -0.04 3.20 3.27 2kklA15 HIS 161 HD2 0.05 -0.00 0.02 -0.04 6.97 7.00 2kklA15 HIS 161 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 2kklA15 HIS 162 H 0.21 0.07 0.15 -0.55 8.41 8.29 2kklA15 HIS 162 HA 0.05 0.12 0.48 -0.75 4.63 4.52 2kklA15 HIS 162 HB2 0.07 -0.03 0.12 -0.04 3.26 3.38 2kklA15 HIS 162 HB3 0.06 -0.00 0.01 -0.04 3.20 3.23 2kklA15 HIS 162 HD2 0.02 -0.01 0.01 -0.04 6.97 6.94 2kklA15 HIS 162 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 2kklA15 HIS 163 H 0.13 0.14 0.06 -0.55 8.41 8.19 2kklA15 HIS 163 HA 0.00 0.04 0.16 -0.75 4.63 4.09 2kklA15 HIS 163 HB2 0.04 -0.05 -0.15 -0.04 3.26 3.06 2kklA15 HIS 163 HB3 0.03 0.17 -0.06 -0.04 3.20 3.29 2kklA15 HIS 163 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.89 2kklA15 HIS 163 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.62