============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 4 1.040 -28.989 55.003 4.655 -99.200 -91.000 TRP6 4 1.020 -28.357 52.735 4.480 -99.200 -91.000 HIS 15 0.900 -8.275 55.770 4.298 -99.200 -91.000 HIS 22 0.900 -23.418 61.498 -0.795 -99.200 -91.000 PHE 30 1.000 -27.104 43.088 1.438 -99.200 -91.000 HIS 48 0.900 -25.589 47.074 16.143 -99.200 -91.000 PHE 55 1.000 -23.229 40.551 3.329 -99.200 -91.000 TRP 66 1.040 -20.909 41.422 -10.615 -99.200 -91.000 TRP6 66 1.020 -19.165 40.045 -11.415 -99.200 -91.000 PHE 70 1.000 -25.415 37.061 -0.493 -99.200 -91.000 HIS 71 0.900 -32.695 33.708 -2.860 -99.200 -91.000 TYR 76 0.840 -25.735 30.920 13.649 -99.200 -91.000 PHE 80 1.000 -21.891 28.297 14.391 -99.200 -91.000 HIS 84 0.900 -14.527 29.192 5.729 -99.200 -91.000 TRP 99 1.040 -22.736 42.257 17.000 -99.200 -91.000 TRP6 99 1.020 -22.814 43.823 15.243 -99.200 -91.000 PHE 106 1.000 -19.059 47.189 12.023 -99.200 -91.000 PHE 111 1.000 -11.844 38.788 10.874 -99.200 -91.000 HIS 116 0.900 -12.718 34.224 4.226 -99.200 -91.000 HIS 120 0.900 -14.701 31.518 0.547 -99.200 -91.000 TRP 144 1.040 -7.312 34.728 -10.431 -99.200 -91.000 TRP6 144 1.020 -8.166 36.912 -10.175 -99.200 -91.000 HIS 146 0.900 2.632 31.523 -12.959 -99.200 -91.000 HIS 149 0.900 -3.003 27.616 -7.780 -99.200 -91.000 TYR 171 0.840 -8.623 29.416 6.595 -99.200 -91.000 PHE 180 1.000 -11.235 36.031 -5.140 -99.200 -91.000 TYR 186 0.840 -4.215 40.424 4.897 -99.200 -91.000 PHE 187 1.000 -8.335 45.118 -4.154 -99.200 -91.000 PHE 188 1.000 -12.606 45.472 -1.533 -99.200 -91.000 PHE 194 1.000 -3.430 41.556 -2.794 -99.200 -91.000 PHE 198 1.000 1.452 38.027 -2.062 -99.200 -91.000 TRP 202 1.040 -2.441 46.387 -6.136 -99.200 -91.000 TRP6 202 1.020 -3.772 46.682 -4.195 -99.200 -91.000 PHE 205 1.000 -7.139 39.599 -5.458 -99.200 -91.000 HIS 207 0.900 -6.438 46.107 -14.560 -99.200 -91.000 PHE 208 1.000 -13.573 39.891 -9.693 -99.200 -91.000 TYR 209 0.840 -12.585 42.231 -5.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khiA1 ALA 16 HA -0.01 -0.02 0.20 -0.75 4.34 3.76 3khiA1 ALA 16 HB3 -0.00 -0.04 0.07 -0.04 1.41 1.40 3khiA1 GLU 17 H -0.01 0.07 0.04 -0.55 8.60 8.15 3khiA1 GLU 17 HA 0.02 0.19 0.32 -0.75 4.29 4.06 3khiA1 PRO 19 HA -0.12 -0.06 0.02 -0.51 4.44 3.77 3khiA1 PRO 19 HB2 -0.11 -0.09 0.14 -0.04 2.28 2.18 3khiA1 PRO 19 HB3 -0.12 0.06 0.13 -0.04 2.02 2.06 3khiA1 PRO 19 HG2 -0.23 -0.00 -0.06 -0.04 2.03 1.71 3khiA1 PRO 19 HG3 -0.18 -0.09 -0.04 -0.04 2.03 1.69 3khiA1 PRO 19 HD2 -0.45 0.07 -0.29 -0.04 3.68 2.97 3khiA1 PRO 19 HD3 -0.25 0.08 -0.42 -0.04 3.65 3.01 3khiA1 TRP 20 H -0.08 0.16 0.10 -0.55 7.97 7.61 3khiA1 TRP 20 HA -0.02 0.14 0.25 -0.75 4.62 4.24 3khiA1 TRP 20 HB2 -0.00 -0.06 0.10 -0.04 3.23 3.22 3khiA1 TRP 20 HB3 -0.01 0.09 -0.00 -0.04 3.23 3.26 3khiA1 TRP 20 HD1 0.02 -0.05 0.06 -0.04 7.22 7.20 3khiA1 TRP 20 HE1 0.02 0.01 0.03 -0.04 10.20 10.21 3khiA1 TRP 20 HE3 -0.01 -0.02 -0.02 -0.04 7.59 7.50 3khiA1 TRP 20 HZ2 0.04 0.00 -0.01 -0.04 7.44 7.43 3khiA1 TRP 20 HZ3 0.02 0.18 -0.01 -0.04 7.13 7.28 3khiA1 TRP 20 HH2 0.06 0.08 -0.24 -0.04 7.19 7.05 3khiA1 GLU 21 H 0.14 0.04 -0.16 -0.55 8.60 8.07 3khiA1 GLU 21 HA 0.06 0.13 0.27 -0.75 4.29 4.00 3khiA1 GLU 21 HB2 0.07 -0.01 0.06 -0.04 2.09 2.17 3khiA1 GLU 21 HB3 0.04 -0.05 0.04 -0.04 1.99 1.97 3khiA1 GLU 21 HG2 0.01 0.04 -0.19 -0.04 2.34 2.17 3khiA1 GLU 21 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 3khiA1 GLN 22 H 0.01 0.01 -0.21 -0.55 8.47 7.74 3khiA1 GLN 22 HA -0.01 0.07 0.41 -0.75 4.36 4.08 3khiA1 GLN 22 HB2 -0.02 -0.05 0.06 -0.04 2.15 2.09 3khiA1 GLN 22 HB3 -0.04 0.07 0.06 -0.04 2.02 2.06 3khiA1 GLN 22 HG2 -0.04 0.06 -0.20 -0.04 2.40 2.18 3khiA1 GLN 22 HG3 -0.02 0.02 0.03 -0.04 2.39 2.37 3khiA1 GLN 22 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.88 3khiA1 GLN 22 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.66 3khiA1 ALA 23 H -0.00 0.42 -0.25 -0.55 8.40 8.03 3khiA1 ALA 23 HA -0.06 -0.03 0.27 -0.75 4.34 3.76 3khiA1 ALA 23 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 3khiA1 LEU 24 H 0.04 0.40 -0.34 -0.55 8.37 7.92 3khiA1 LEU 24 HA -0.01 0.03 0.29 -0.75 4.35 3.92 3khiA1 LEU 24 HB2 -0.00 0.18 0.10 -0.04 1.64 1.87 3khiA1 LEU 24 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 3khiA1 LEU 24 HG 0.06 0.07 0.01 -0.04 1.64 1.74 3khiA1 LEU 24 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 3khiA1 LEU 24 HD23 -0.03 0.01 0.02 -0.04 0.89 0.86 3khiA1 ALA 25 H -0.03 0.47 -0.51 -0.55 8.40 7.79 3khiA1 ALA 25 HA -0.04 0.06 0.39 -0.75 4.34 4.00 3khiA1 ALA 25 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.48 3khiA1 ILE 26 H -0.05 0.64 0.09 -0.55 8.25 8.38 3khiA1 ILE 26 HA -0.03 0.11 0.71 -0.75 4.18 4.21 3khiA1 ILE 26 HB -0.01 0.03 0.11 -0.04 1.89 1.99 3khiA1 ILE 26 HG12 -0.11 0.18 -0.08 -0.04 1.49 1.43 3khiA1 ILE 26 HG13 -0.05 -0.20 -0.01 -0.04 1.21 0.92 3khiA1 ILE 26 HG23 -0.27 0.00 -0.10 -0.04 0.93 0.52 3khiA1 ILE 26 HD13 -0.25 -0.00 0.02 -0.04 0.88 0.60 3khiA1 PRO 27 HA -0.06 0.05 0.34 -0.51 4.44 4.26 3khiA1 PRO 27 HB2 0.02 -0.05 0.13 -0.04 2.28 2.34 3khiA1 PRO 27 HB3 0.00 0.01 0.12 -0.04 2.02 2.12 3khiA1 PRO 27 HG2 0.02 -0.08 0.11 -0.04 2.03 2.05 3khiA1 PRO 27 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 3khiA1 PRO 27 HD2 0.05 0.16 0.08 -0.04 3.68 3.92 3khiA1 PRO 27 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 3khiA1 VAL 28 H 0.04 0.67 0.00 -0.55 8.24 8.40 3khiA1 VAL 28 HA 0.05 0.02 0.39 -0.75 4.13 3.83 3khiA1 VAL 28 HB 0.06 0.25 0.01 -0.04 2.12 2.40 3khiA1 VAL 28 HG13 0.06 0.02 0.01 -0.04 0.97 1.02 3khiA1 VAL 28 HG23 0.05 -0.04 0.04 -0.04 0.95 0.96 3khiA1 LEU 29 H -0.01 0.37 -0.29 -0.55 8.37 7.89 3khiA1 LEU 29 HA 0.01 0.11 0.82 -0.75 4.35 4.53 3khiA1 LEU 29 HB2 -0.03 0.23 0.18 -0.04 1.64 1.98 3khiA1 LEU 29 HB3 -0.02 -0.08 0.19 -0.04 1.64 1.69 3khiA1 LEU 29 HG -0.01 -0.04 -0.05 -0.04 1.64 1.50 3khiA1 LEU 29 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.89 3khiA1 LEU 29 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 3khiA1 ALA 30 H -0.09 0.44 -0.17 -0.55 8.40 8.03 3khiA1 ALA 30 HA -0.11 0.06 0.13 -0.75 4.34 3.67 3khiA1 ALA 30 HB3 -0.26 -0.00 0.06 -0.04 1.41 1.17 3khiA1 HIS 31 H -0.03 0.12 -0.35 -0.55 8.41 7.60 3khiA1 HIS 31 HA 0.00 0.23 0.85 -0.75 4.63 4.96 3khiA1 HIS 31 HB2 0.01 -0.00 -0.06 -0.04 3.26 3.17 3khiA1 HIS 31 HB3 0.00 0.06 -0.08 -0.04 3.20 3.14 3khiA1 HIS 31 HD2 -0.00 0.08 -0.05 -0.04 6.97 6.95 3khiA1 HIS 31 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 3khiA1 LEU 32 H 0.03 0.39 -0.15 -0.55 8.37 8.09 3khiA1 LEU 32 HA 0.05 -0.05 0.56 -0.75 4.35 4.16 3khiA1 LEU 32 HB2 -0.00 0.12 0.06 -0.04 1.64 1.77 3khiA1 LEU 32 HB3 0.01 -0.16 -0.03 -0.04 1.64 1.42 3khiA1 LEU 32 HG 0.02 0.11 0.10 -0.04 1.64 1.83 3khiA1 LEU 32 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 3khiA1 LEU 32 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.87 3khiA1 SER 33 H 0.03 0.04 0.20 -0.55 8.46 8.19 3khiA1 SER 33 HA 0.03 0.21 0.53 -0.75 4.49 4.50 3khiA1 SER 33 HB2 0.03 -0.04 0.19 -0.04 3.95 4.09 3khiA1 SER 33 HB3 0.03 0.16 0.19 -0.04 3.93 4.26 3khiA1 SER 34 H 0.03 0.19 0.16 -0.55 8.46 8.30 3khiA1 SER 34 HA 0.00 0.18 0.45 -0.75 4.49 4.36 3khiA1 SER 34 HB2 0.14 0.03 0.03 -0.04 3.95 4.12 3khiA1 SER 34 HB3 0.05 0.10 0.13 -0.04 3.93 4.17 3khiA1 THR 35 H 0.06 0.08 -0.11 -0.55 8.28 7.76 3khiA1 THR 35 HA 0.09 0.00 0.45 -0.75 4.39 4.17 3khiA1 THR 35 HB 0.03 0.00 0.08 -0.04 4.32 4.39 3khiA1 THR 35 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 3khiA1 GLU 36 H 0.03 0.05 -0.27 -0.55 8.60 7.86 3khiA1 GLU 36 HA 0.01 0.09 0.40 -0.75 4.29 4.04 3khiA1 GLU 36 HB2 0.02 0.02 0.15 -0.04 2.09 2.23 3khiA1 GLU 36 HB3 0.01 0.10 0.04 -0.04 1.99 2.11 3khiA1 GLU 36 HG2 0.02 0.10 0.03 -0.04 2.34 2.46 3khiA1 GLU 36 HG3 0.02 -0.14 0.05 -0.04 2.34 2.24 3khiA1 GLN 37 H -0.02 0.59 -0.19 -0.55 8.47 8.30 3khiA1 GLN 37 HA -0.06 0.09 0.39 -0.75 4.36 4.03 3khiA1 GLN 37 HB2 -0.16 0.01 0.11 -0.04 2.15 2.07 3khiA1 GLN 37 HB3 -0.17 -0.04 -0.03 -0.04 2.02 1.74 3khiA1 GLN 37 HG2 -0.05 0.05 -0.01 -0.04 2.40 2.35 3khiA1 GLN 37 HG3 -0.03 0.08 -0.15 -0.04 2.39 2.24 3khiA1 GLN 37 HE21 -0.02 -0.08 -0.13 -0.04 6.97 6.69 3khiA1 GLN 37 HE22 -0.02 0.03 -0.77 -0.04 7.69 6.89 3khiA1 HIS 38 H 0.02 0.45 -0.18 -0.55 8.41 8.15 3khiA1 HIS 38 HA -0.07 0.05 0.52 -0.75 4.63 4.37 3khiA1 HIS 38 HB2 -0.03 0.05 0.16 -0.04 3.26 3.40 3khiA1 HIS 38 HB3 -0.05 -0.03 0.02 -0.04 3.20 3.10 3khiA1 HIS 38 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.88 3khiA1 HIS 38 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.64 3khiA1 LYS 39 H 0.04 0.52 -0.07 -0.55 8.42 8.36 3khiA1 LYS 39 HA -0.02 -0.01 0.52 -0.75 4.32 4.07 3khiA1 LYS 39 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 3khiA1 LYS 39 HB3 0.00 0.06 0.14 -0.04 1.79 1.95 3khiA1 LYS 39 HG2 -0.01 0.08 -0.09 -0.04 1.46 1.40 3khiA1 LYS 39 HG3 -0.01 -0.07 0.07 -0.04 1.46 1.41 3khiA1 LYS 39 HD2 0.00 -0.09 -0.00 -0.04 1.69 1.56 3khiA1 LYS 39 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 3khiA1 LYS 39 HE2 0.00 0.29 0.07 -0.04 2.99 3.31 3khiA1 LYS 39 HE3 0.00 -0.10 0.02 -0.04 2.99 2.88 3khiA1 LEU 40 H -0.04 0.66 -0.10 -0.55 8.37 8.35 3khiA1 LEU 40 HA -0.05 0.03 0.35 -0.75 4.35 3.93 3khiA1 LEU 40 HB2 -0.03 -0.00 0.08 -0.04 1.64 1.64 3khiA1 LEU 40 HB3 -0.05 0.05 0.11 -0.04 1.64 1.70 3khiA1 LEU 40 HG -0.04 0.03 -0.20 -0.04 1.64 1.39 3khiA1 LEU 40 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.67 3khiA1 LEU 40 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 3khiA1 THR 41 H -0.14 0.36 -0.31 -0.55 8.28 7.64 3khiA1 THR 41 HA -0.50 0.02 0.37 -0.75 4.39 3.53 3khiA1 THR 41 HB -0.26 0.08 0.14 -0.04 4.32 4.24 3khiA1 THR 41 HG23 -0.96 -0.05 -0.06 -0.04 1.22 0.10 3khiA1 GLN 42 H -0.17 0.45 -0.16 -0.55 8.47 8.04 3khiA1 GLN 42 HA -0.22 -0.04 0.33 -0.75 4.36 3.67 3khiA1 GLN 42 HB2 -0.07 0.19 0.19 -0.04 2.15 2.42 3khiA1 GLN 42 HB3 -0.07 -0.08 0.14 -0.04 2.02 1.97 3khiA1 GLN 42 HG2 -0.11 -0.08 0.03 -0.04 2.40 2.21 3khiA1 GLN 42 HG3 -0.06 0.18 0.08 -0.04 2.39 2.54 3khiA1 GLN 42 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 3khiA1 GLN 42 HE22 -0.03 0.04 0.00 -0.04 7.69 7.66 3khiA1 ALA 44 HA 0.08 -0.07 0.37 -0.75 4.34 3.96 3khiA1 ALA 44 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 3khiA1 ALA 45 H -0.35 0.71 -0.64 -0.55 8.40 7.57 3khiA1 ALA 45 HA 0.33 -0.03 0.51 -0.75 4.34 4.39 3khiA1 ALA 45 HB3 -0.14 0.01 0.11 -0.04 1.41 1.35 3khiA1 ARG 46 H 0.01 0.62 0.34 -0.55 8.46 8.88 3khiA1 ARG 46 HA 0.05 0.03 0.51 -0.75 4.34 4.17 3khiA1 ARG 46 HB2 0.04 0.06 0.03 -0.04 1.90 1.99 3khiA1 ARG 46 HB3 0.03 -0.04 -0.04 -0.04 1.80 1.70 3khiA1 ARG 46 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 3khiA1 ARG 46 HG3 -0.00 0.17 0.12 -0.04 1.67 1.91 3khiA1 ARG 46 HD2 0.00 0.03 0.01 -0.04 3.22 3.23 3khiA1 ARG 46 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 3khiA1 PHE 47 H 0.22 0.18 -0.24 -0.55 8.34 7.95 3khiA1 PHE 47 HA -0.01 0.02 0.41 -0.75 4.62 4.29 3khiA1 PHE 47 HB2 0.05 -0.01 0.08 -0.04 3.15 3.23 3khiA1 PHE 47 HB3 0.09 0.25 0.18 -0.04 3.06 3.54 3khiA1 PHE 47 HD2 0.05 0.02 -0.19 -0.04 7.28 7.12 3khiA1 PHE 47 HE2 -0.07 -0.03 -0.19 -0.04 7.38 7.05 3khiA1 PHE 47 HZ -0.91 -0.05 -0.20 -0.04 7.32 6.12 3khiA1 LEU 48 H 0.33 0.52 -0.17 -0.55 8.37 8.50 3khiA1 LEU 48 HA 0.15 0.11 0.42 -0.75 4.35 4.28 3khiA1 LEU 48 HB2 0.28 0.09 0.15 -0.04 1.64 2.12 3khiA1 LEU 48 HB3 0.17 -0.07 0.06 -0.04 1.64 1.76 3khiA1 LEU 48 HG 0.44 0.16 0.04 -0.04 1.64 2.23 3khiA1 LEU 48 HD13 0.24 -0.03 -0.12 -0.04 0.93 0.98 3khiA1 LEU 48 HD23 0.30 -0.01 -0.06 -0.04 0.89 1.09 3khiA1 GLN 49 H 0.08 0.31 -0.28 -0.55 8.47 8.04 3khiA1 GLN 49 HA 0.03 -0.01 0.56 -0.75 4.36 4.19 3khiA1 GLN 49 HB2 0.02 0.16 0.20 -0.04 2.15 2.50 3khiA1 GLN 49 HB3 0.01 -0.09 0.00 -0.04 2.02 1.91 3khiA1 GLN 49 HG2 0.05 -0.07 0.06 -0.04 2.40 2.40 3khiA1 GLN 49 HG3 0.08 0.20 0.08 -0.04 2.39 2.71 3khiA1 GLN 49 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.89 3khiA1 GLN 49 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.68 3khiA1 GLN 50 H -0.07 0.37 -0.21 -0.55 8.47 8.01 3khiA1 GLN 50 HA -0.07 0.04 0.59 -0.75 4.36 4.16 3khiA1 GLN 50 HB2 -0.17 0.07 0.08 -0.04 2.15 2.09 3khiA1 GLN 50 HB3 -0.16 -0.06 0.03 -0.04 2.02 1.79 3khiA1 GLN 50 HG2 -0.06 -0.06 -0.04 -0.04 2.40 2.20 3khiA1 GLN 50 HG3 -0.04 0.01 -0.06 -0.04 2.39 2.26 3khiA1 GLN 50 HE21 -0.01 -0.10 -0.08 -0.04 6.97 6.74 3khiA1 GLN 50 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 3khiA1 LYS 51 H -0.24 0.52 0.06 -0.55 8.42 8.20 3khiA1 LYS 51 HA -0.17 0.30 1.00 -0.75 4.32 4.70 3khiA1 LYS 51 HB2 -0.98 -0.06 -0.13 -0.04 1.87 0.66 3khiA1 LYS 51 HB3 -0.38 -0.05 -0.16 -0.04 1.79 1.15 3khiA1 LYS 51 HG2 -0.42 0.15 -0.31 -0.04 1.46 0.84 3khiA1 LYS 51 HG3 -0.73 -0.05 -0.18 -0.04 1.46 0.46 3khiA1 LYS 51 HD2 -1.06 -0.11 -0.17 -0.04 1.69 0.31 3khiA1 LYS 51 HD3 -0.63 0.00 -0.26 -0.04 1.68 0.75 3khiA1 LYS 51 HE2 -0.47 -0.14 -0.09 -0.04 2.99 2.25 3khiA1 LYS 51 HE3 -0.80 -0.01 -0.03 -0.04 2.99 2.11 3khiA1 ARG 52 H -0.05 0.35 0.31 -0.55 8.46 8.52 3khiA1 ARG 52 HA -0.00 0.23 0.95 -0.75 4.34 4.77 3khiA1 ARG 52 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 3khiA1 ARG 52 HB3 0.01 -0.02 -0.18 -0.04 1.80 1.56 3khiA1 ARG 52 HG2 0.00 0.03 -0.01 -0.04 1.67 1.66 3khiA1 ARG 52 HG3 -0.01 0.07 -0.11 -0.04 1.67 1.58 3khiA1 ARG 52 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 3khiA1 ARG 52 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3khiA1 LEU 53 H 0.05 0.22 0.13 -0.55 8.37 8.23 3khiA1 LEU 53 HA 0.10 0.16 0.82 -0.75 4.35 4.67 3khiA1 LEU 53 HB2 0.09 -0.03 0.13 -0.04 1.64 1.79 3khiA1 LEU 53 HB3 0.12 -0.04 -0.06 -0.04 1.64 1.62 3khiA1 LEU 53 HG 0.20 0.07 -0.12 -0.04 1.64 1.75 3khiA1 LEU 53 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.04 3khiA1 LEU 53 HD23 0.32 0.02 -0.20 -0.04 0.89 0.99 3khiA1 VAL 54 H 0.05 0.91 0.26 -0.55 8.24 8.91 3khiA1 VAL 54 HA -0.00 0.15 0.90 -0.75 4.13 4.43 3khiA1 VAL 54 HB -0.01 -0.04 0.14 -0.04 2.12 2.17 3khiA1 VAL 54 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 3khiA1 VAL 54 HG23 0.01 0.02 -0.19 -0.04 0.95 0.76 3khiA1 ALA 55 H -0.02 0.22 0.12 -0.55 8.40 8.17 3khiA1 ALA 55 HA -0.05 0.15 0.70 -0.75 4.34 4.38 3khiA1 ALA 55 HB3 -0.06 -0.01 -0.04 -0.04 1.41 1.26 3khiA1 LEU 56 H -0.10 0.62 0.36 -0.55 8.37 8.71 3khiA1 LEU 56 HA -0.06 0.18 0.87 -0.75 4.35 4.58 3khiA1 LEU 56 HB2 -0.36 0.00 -0.01 -0.04 1.64 1.23 3khiA1 LEU 56 HB3 -0.15 -0.06 0.05 -0.04 1.64 1.44 3khiA1 LEU 56 HG -0.21 0.12 -0.26 -0.04 1.64 1.25 3khiA1 LEU 56 HD13 -0.66 -0.01 -0.14 -0.04 0.93 0.07 3khiA1 LEU 56 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.65 3khiA1 GLN 57 H -0.00 0.18 0.19 -0.55 8.47 8.29 3khiA1 GLN 57 HA 0.04 0.05 0.35 -0.75 4.36 4.06 3khiA1 GLN 57 HB2 0.11 0.11 -0.06 -0.04 2.15 2.27 3khiA1 GLN 57 HB3 0.09 0.03 0.25 -0.04 2.02 2.35 3khiA1 GLN 57 HG2 0.13 0.04 0.06 -0.04 2.40 2.58 3khiA1 GLN 57 HG3 0.17 -0.04 -0.06 -0.04 2.39 2.42 3khiA1 GLN 57 HE21 0.30 0.01 -0.00 -0.04 6.97 7.23 3khiA1 GLN 57 HE22 0.34 0.02 -0.00 -0.04 7.69 8.00 3khiA1 GLY 58 H 0.00 0.10 -0.17 -0.55 8.43 7.81 3khiA1 GLY 58 HA2 -0.00 0.01 0.24 -0.51 4.01 3.75 3khiA1 GLY 58 HA3 0.01 0.11 0.58 -0.51 4.01 4.20 3khiA1 LEU 59 H -0.01 0.42 -0.49 -0.55 8.37 7.74 3khiA1 LEU 59 HA -0.05 0.02 0.44 -0.75 4.35 4.01 3khiA1 LEU 59 HB2 -0.01 0.00 0.04 -0.04 1.64 1.63 3khiA1 LEU 59 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 3khiA1 LEU 59 HG -0.22 -0.02 -0.42 -0.04 1.64 0.94 3khiA1 LEU 59 HD13 -0.30 -0.02 -0.02 -0.04 0.93 0.55 3khiA1 LEU 59 HD23 -0.06 -0.02 -0.27 -0.04 0.89 0.50 3khiA1 GLU 60 H -0.11 0.18 0.15 -0.55 8.60 8.27 3khiA1 GLU 60 HA -0.08 0.16 0.79 -0.75 4.29 4.41 3khiA1 GLU 60 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.10 3khiA1 GLU 60 HB3 -0.05 -0.02 -0.07 -0.04 1.99 1.80 3khiA1 LEU 61 H -0.10 0.25 0.05 -0.55 8.37 8.03 3khiA1 LEU 61 HA -0.08 0.09 0.82 -0.75 4.35 4.43 3khiA1 LEU 61 HB2 -0.08 0.05 0.06 -0.04 1.64 1.63 3khiA1 LEU 61 HB3 -0.08 -0.01 -0.10 -0.04 1.64 1.42 3khiA1 LEU 61 HG -0.23 -0.04 -0.28 -0.04 1.64 1.06 3khiA1 LEU 61 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.68 3khiA1 LEU 61 HD23 -0.85 0.01 -0.15 -0.04 0.89 -0.14 3khiA1 THR 62 H -0.11 0.10 0.12 -0.55 8.28 7.85 3khiA1 THR 62 HA -0.14 0.23 0.52 -0.75 4.39 4.25 3khiA1 THR 62 HB -0.25 0.06 0.15 -0.04 4.32 4.24 3khiA1 THR 62 HG23 -0.23 0.04 0.04 -0.04 1.22 1.03 3khiA1 PRO 63 HA -0.13 0.11 0.47 -0.51 4.44 4.38 3khiA1 PRO 63 HB2 -0.17 -0.00 0.01 -0.04 2.28 2.08 3khiA1 PRO 63 HB3 -0.18 0.12 -0.03 -0.04 2.02 1.89 3khiA1 PRO 63 HG2 -0.10 0.10 0.06 -0.04 2.03 2.04 3khiA1 PRO 63 HG3 -0.10 0.10 0.06 -0.04 2.03 2.05 3khiA1 PRO 63 HD2 -0.13 0.07 0.22 -0.04 3.68 3.79 3khiA1 PRO 63 HD3 -0.10 0.19 0.18 -0.04 3.65 3.88 3khiA1 LEU 64 H -0.20 0.12 -0.20 -0.55 8.37 7.54 3khiA1 LEU 64 HA -0.16 0.14 0.39 -0.75 4.35 3.96 3khiA1 LEU 64 HB2 -0.14 0.02 0.07 -0.04 1.64 1.55 3khiA1 LEU 64 HB3 -0.21 -0.07 0.03 -0.04 1.64 1.35 3khiA1 LEU 64 HG -0.01 0.03 -0.24 -0.04 1.64 1.38 3khiA1 LEU 64 HD13 -0.08 0.02 -0.11 -0.04 0.93 0.73 3khiA1 LEU 64 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 3khiA1 HIS 65 H -0.24 0.02 -0.27 -0.55 8.41 7.38 3khiA1 HIS 65 HA 0.22 0.11 0.33 -0.75 4.63 4.54 3khiA1 HIS 65 HB2 -0.16 0.07 0.05 -0.04 3.26 3.18 3khiA1 HIS 65 HB3 -0.19 0.03 -0.04 -0.04 3.20 2.95 3khiA1 HIS 65 HD2 0.37 0.07 -0.06 -0.04 6.97 7.30 3khiA1 HIS 65 HE1 -0.08 0.09 0.07 -0.04 7.75 7.79 3khiA1 GLN 66 H 0.02 0.58 -0.22 -0.55 8.47 8.30 3khiA1 GLN 66 HA 0.12 0.00 0.30 -0.75 4.36 4.02 3khiA1 GLN 66 HB2 -0.05 0.09 0.07 -0.04 2.15 2.22 3khiA1 GLN 66 HB3 0.05 0.00 -0.04 -0.04 2.02 1.99 3khiA1 GLN 66 HG2 0.02 0.00 -0.07 -0.04 2.40 2.31 3khiA1 GLN 66 HG3 -0.02 0.15 -0.21 -0.04 2.39 2.27 3khiA1 GLN 66 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 3khiA1 GLN 66 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 3khiA1 ALA 67 H -0.10 0.59 -0.21 -0.55 8.40 8.14 3khiA1 ALA 67 HA -0.01 0.04 0.35 -0.75 4.34 3.97 3khiA1 ALA 67 HB3 -0.42 0.01 0.02 -0.04 1.41 0.97 3khiA1 ARG 68 H 0.05 0.44 -0.18 -0.55 8.46 8.22 3khiA1 ARG 68 HA 0.04 0.10 0.37 -0.75 4.34 4.10 3khiA1 ARG 68 HB2 0.05 -0.03 0.11 -0.04 1.90 1.99 3khiA1 ARG 68 HB3 -0.35 -0.03 -0.04 -0.04 1.80 1.34 3khiA1 ARG 68 HG2 -0.18 0.21 0.05 -0.04 1.67 1.71 3khiA1 ARG 68 HG3 -0.08 0.03 0.08 -0.04 1.67 1.65 3khiA1 ARG 68 HD2 -0.20 -0.14 -0.10 -0.04 3.22 2.74 3khiA1 ARG 68 HD3 -1.00 -0.04 -0.03 -0.04 3.22 2.10 3khiA1 ILE 69 H 0.24 0.49 -0.16 -0.55 8.25 8.27 3khiA1 ILE 69 HA 0.27 -0.03 0.41 -0.75 4.18 4.08 3khiA1 ILE 69 HB 0.27 0.06 0.07 -0.04 1.89 2.24 3khiA1 ILE 69 HG12 0.40 -0.10 -0.07 -0.04 1.49 1.68 3khiA1 ILE 69 HG13 0.49 0.14 0.00 -0.04 1.21 1.80 3khiA1 ILE 69 HG23 0.41 -0.03 -0.23 -0.04 0.93 1.05 3khiA1 ILE 69 HD13 0.30 -0.05 -0.19 -0.04 0.88 0.89 3khiA1 ALA 70 H 0.17 0.49 -0.24 -0.55 8.40 8.27 3khiA1 ALA 70 HA -0.43 -0.04 0.23 -0.75 4.34 3.35 3khiA1 ALA 70 HB3 0.23 0.03 0.10 -0.04 1.41 1.73 3khiA1 LEU 72 HA -0.07 -0.09 0.32 -0.75 4.35 3.75 3khiA1 LEU 72 HB2 -0.01 0.11 0.08 -0.04 1.64 1.78 3khiA1 LEU 72 HB3 -0.13 -0.21 -0.05 -0.04 1.64 1.20 3khiA1 LEU 72 HG 0.14 0.21 0.04 -0.04 1.64 2.00 3khiA1 LEU 72 HD13 0.16 -0.07 -0.09 -0.04 0.93 0.89 3khiA1 LEU 72 HD23 0.04 -0.02 0.03 -0.04 0.89 0.89 3khiA1 PHE 73 H 0.02 0.60 -0.85 -0.55 8.34 7.56 3khiA1 PHE 73 HA -0.02 -0.05 0.39 -0.75 4.62 4.18 3khiA1 PHE 73 HB2 -0.70 0.16 0.07 -0.04 3.15 2.64 3khiA1 PHE 73 HB3 -0.16 -0.04 -0.10 -0.04 3.06 2.72 3khiA1 PHE 73 HD2 0.12 0.14 -0.13 -0.04 7.28 7.36 3khiA1 PHE 73 HE2 0.03 -0.05 -0.14 -0.04 7.38 7.18 3khiA1 PHE 73 HZ 0.06 -0.07 -0.16 -0.04 7.32 7.11 3khiA1 CYS 74 H -0.04 0.56 0.28 -0.55 8.50 8.75 3khiA1 CYS 74 HA 0.07 0.04 0.48 -0.75 4.58 4.41 3khiA1 CYS 74 HB2 -0.03 0.12 0.04 -0.04 2.97 3.06 3khiA1 CYS 74 HB3 0.00 -0.05 -0.02 -0.04 2.97 2.86 3khiA1 LEU 75 H -0.10 0.21 -0.37 -0.55 8.37 7.57 3khiA1 LEU 75 HA -0.11 -0.01 0.28 -0.75 4.35 3.75 3khiA1 LEU 75 HB2 -0.13 0.02 0.06 -0.04 1.64 1.55 3khiA1 LEU 75 HB3 -0.28 0.17 0.10 -0.04 1.64 1.59 3khiA1 LEU 75 HG -0.79 -0.03 -0.24 -0.04 1.64 0.54 3khiA1 LEU 75 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 3khiA1 LEU 75 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.73 3khiA1 PRO 76 HA -0.58 0.05 0.37 -0.51 4.44 3.77 3khiA1 PRO 76 HB2 0.11 0.05 -0.12 -0.04 2.28 2.27 3khiA1 PRO 76 HB3 -0.18 -0.03 0.05 -0.04 2.02 1.82 3khiA1 PRO 76 HG2 -0.06 0.06 -0.01 -0.04 2.03 1.98 3khiA1 PRO 76 HG3 -0.36 -0.08 0.03 -0.04 2.03 1.58 3khiA1 PRO 76 HD2 -0.11 0.37 -0.36 -0.04 3.68 3.54 3khiA1 PRO 76 HD3 -0.34 0.18 0.05 -0.04 3.65 3.50 3khiA1 VAL 77 H -0.01 0.35 -0.59 -0.55 8.24 7.44 3khiA1 VAL 77 HA -0.06 0.21 0.93 -0.75 4.13 4.46 3khiA1 VAL 77 HB 0.05 -0.07 0.06 -0.04 2.12 2.12 3khiA1 VAL 77 HG13 0.16 -0.00 -0.21 -0.04 0.97 0.88 3khiA1 VAL 77 HG23 0.13 0.03 -0.12 -0.04 0.95 0.95 3khiA1 LEU 78 H -0.01 0.48 -0.26 -0.55 8.37 8.03 3khiA1 LEU 78 HA -0.00 0.04 0.32 -0.75 4.35 3.95 3khiA1 LEU 78 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 3khiA1 LEU 78 HB3 0.03 -0.00 0.08 -0.04 1.64 1.70 3khiA1 LEU 78 HG 0.01 -0.03 -0.19 -0.04 1.64 1.38 3khiA1 LEU 78 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3khiA1 LEU 78 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 3khiA1 GLU 79 H -0.02 0.22 -0.23 -0.55 8.60 8.03 3khiA1 GLU 79 HA -0.02 0.13 0.84 -0.75 4.29 4.48 3khiA1 GLU 79 HB2 -0.03 0.26 0.07 -0.04 2.09 2.35 3khiA1 GLU 79 HB3 -0.03 -0.06 0.20 -0.04 1.99 2.06 3khiA1 GLU 79 HG2 0.02 -0.12 -0.13 -0.04 2.34 2.07 3khiA1 GLU 79 HG3 0.02 0.21 0.07 -0.04 2.34 2.60 3khiA1 LEU 80 H -0.14 0.16 -0.39 -0.55 8.37 7.46 3khiA1 LEU 80 HA -0.32 0.18 0.92 -0.75 4.35 4.38 3khiA1 LEU 80 HB2 -0.52 -0.04 0.14 -0.04 1.64 1.18 3khiA1 LEU 80 HB3 -1.88 -0.06 0.03 -0.04 1.64 -0.31 3khiA1 LEU 80 HG -0.52 0.05 -0.10 -0.04 1.64 1.03 3khiA1 LEU 80 HD13 -1.03 0.00 0.01 -0.04 0.93 -0.13 3khiA1 LEU 80 HD23 -1.09 0.08 0.04 -0.04 0.89 -0.13 3khiA1 GLY 81 H -0.02 0.65 0.10 -0.55 8.43 8.62 3khiA1 GLY 81 HA2 0.08 0.05 0.32 -0.51 4.01 3.95 3khiA1 GLY 81 HA3 0.18 0.13 0.78 -0.51 4.01 4.59 3khiA1 ILE 82 H 0.09 0.19 0.11 -0.55 8.25 8.09 3khiA1 ILE 82 HA 0.15 0.16 0.28 -0.75 4.18 4.01 3khiA1 ILE 82 HB 0.08 0.05 0.06 -0.04 1.89 2.04 3khiA1 ILE 82 HG12 0.03 0.02 -0.08 -0.04 1.49 1.42 3khiA1 ILE 82 HG13 0.17 0.04 0.02 -0.04 1.21 1.40 3khiA1 ILE 82 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.80 3khiA1 ILE 82 HD13 0.11 0.02 -0.17 -0.04 0.88 0.79 3khiA1 GLU 83 H 0.14 0.08 -0.42 -0.55 8.60 7.84 3khiA1 GLU 83 HA -0.02 0.00 0.30 -0.75 4.29 3.82 3khiA1 GLU 83 HB2 -0.08 0.02 0.07 -0.04 2.09 2.06 3khiA1 GLU 83 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 3khiA1 GLU 83 HG2 -0.13 0.09 -0.27 -0.04 2.34 2.00 3khiA1 GLU 83 HG3 -0.09 -0.00 -0.06 -0.04 2.34 2.15 3khiA1 TRP 84 H 0.46 0.50 -0.36 -0.55 7.97 8.02 3khiA1 TRP 84 HA 0.03 0.09 0.51 -0.75 4.62 4.50 3khiA1 TRP 84 HB2 0.06 0.15 -0.00 -0.04 3.23 3.40 3khiA1 TRP 84 HB3 0.09 -0.00 0.03 -0.04 3.23 3.31 3khiA1 TRP 84 HD1 0.00 -0.03 -0.23 -0.04 7.22 6.92 3khiA1 TRP 84 HE1 -0.03 0.07 0.03 -0.04 10.20 10.23 3khiA1 TRP 84 HE3 0.11 -0.01 0.06 -0.04 7.59 7.71 3khiA1 TRP 84 HZ2 -0.04 -0.02 0.03 -0.04 7.44 7.36 3khiA1 TRP 84 HZ3 0.20 -0.09 0.09 -0.04 7.13 7.29 3khiA1 TRP 84 HH2 0.05 0.10 0.06 -0.04 7.19 7.35 3khiA1 LEU 85 H 0.15 0.43 -0.44 -0.55 8.37 7.96 3khiA1 LEU 85 HA 0.21 0.17 0.74 -0.75 4.35 4.72 3khiA1 LEU 85 HB2 -0.01 0.14 0.06 -0.04 1.64 1.78 3khiA1 LEU 85 HB3 -0.20 -0.02 0.12 -0.04 1.64 1.50 3khiA1 LEU 85 HG 0.26 -0.05 -0.12 -0.04 1.64 1.69 3khiA1 LEU 85 HD13 0.43 0.02 -0.13 -0.04 0.93 1.21 3khiA1 LEU 85 HD23 0.49 0.03 -0.13 -0.04 0.89 1.24 3khiA1 ASP 86 H -0.05 0.40 -0.35 -0.55 8.40 7.85 3khiA1 ASP 86 HA -0.25 0.00 0.39 -0.75 4.63 4.02 3khiA1 ASP 86 HB2 -0.12 0.00 0.09 -0.04 2.71 2.65 3khiA1 ASP 86 HB3 -0.13 -0.04 0.07 -0.04 2.70 2.55 3khiA1 GLY 87 H 0.01 0.11 -0.58 -0.55 8.43 7.43 3khiA1 GLY 87 HA2 0.03 0.07 0.53 -0.51 4.01 4.13 3khiA1 GLY 87 HA3 0.14 0.07 0.28 -0.51 4.01 3.99 3khiA1 PHE 88 H -0.30 0.32 -0.39 -0.55 8.34 7.42 3khiA1 PHE 88 HA 0.08 0.22 0.40 -0.75 4.62 4.57 3khiA1 PHE 88 HB2 0.07 -0.16 0.08 -0.04 3.15 3.10 3khiA1 PHE 88 HB3 0.09 0.29 -0.13 -0.04 3.06 3.27 3khiA1 PHE 88 HD2 0.03 -0.02 -0.32 -0.04 7.28 6.93 3khiA1 PHE 88 HE2 -0.02 -0.04 -0.12 -0.04 7.38 7.17 3khiA1 PHE 88 HZ 0.32 -0.03 -0.07 -0.04 7.32 7.49 3khiA1 HIS 89 H 0.33 0.11 0.15 -0.55 8.41 8.46 3khiA1 HIS 89 HA -0.14 0.26 0.84 -0.75 4.63 4.83 3khiA1 HIS 89 HB2 0.01 -0.05 0.03 -0.04 3.26 3.22 3khiA1 HIS 89 HB3 -0.04 0.00 0.08 -0.04 3.20 3.20 3khiA1 HIS 89 HD2 -0.04 -0.00 0.02 -0.04 6.97 6.89 3khiA1 HIS 89 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 3khiA1 GLU 90 H 0.25 0.12 0.18 -0.55 8.60 8.61 3khiA1 GLU 90 HA 0.06 0.22 1.01 -0.75 4.29 4.82 3khiA1 GLU 90 HB2 0.10 -0.06 -0.03 -0.04 2.09 2.06 3khiA1 GLU 90 HB3 0.06 0.02 -0.04 -0.04 1.99 1.99 3khiA1 GLU 90 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.24 3khiA1 GLU 90 HG3 0.05 0.12 -0.18 -0.04 2.34 2.29 3khiA1 VAL 91 H 0.08 0.68 0.34 -0.55 8.24 8.79 3khiA1 VAL 91 HA 0.10 0.27 0.97 -0.75 4.13 4.72 3khiA1 VAL 91 HB 0.15 -0.08 0.10 -0.04 2.12 2.25 3khiA1 VAL 91 HG13 0.31 -0.01 -0.27 -0.04 0.97 0.95 3khiA1 VAL 91 HG23 -0.09 0.02 -0.24 -0.04 0.95 0.60 3khiA1 LEU 92 H 0.10 0.70 0.25 -0.55 8.37 8.88 3khiA1 LEU 92 HA -0.00 0.20 0.90 -0.75 4.35 4.70 3khiA1 LEU 92 HB2 0.11 -0.03 0.12 -0.04 1.64 1.80 3khiA1 LEU 92 HB3 -0.08 -0.03 0.01 -0.04 1.64 1.50 3khiA1 LEU 92 HG 0.08 0.03 -0.12 -0.04 1.64 1.58 3khiA1 LEU 92 HD13 0.10 -0.00 -0.06 -0.04 0.93 0.93 3khiA1 LEU 92 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 3khiA1 ILE 93 H -0.06 0.81 0.28 -0.55 8.25 8.73 3khiA1 ILE 93 HA 0.10 0.23 0.93 -0.75 4.18 4.68 3khiA1 ILE 93 HB 0.04 -0.03 -0.06 -0.04 1.89 1.80 3khiA1 ILE 93 HG12 0.19 -0.01 -0.34 -0.04 1.49 1.28 3khiA1 ILE 93 HG13 0.12 -0.03 -0.76 -0.04 1.21 0.50 3khiA1 ILE 93 HG23 0.18 -0.02 -0.33 -0.04 0.93 0.71 3khiA1 ILE 93 HD13 0.17 -0.00 -0.26 -0.04 0.88 0.75 3khiA1 TYR 94 H 0.21 0.64 0.27 -0.55 8.29 8.86 3khiA1 TYR 94 HA 0.06 0.15 0.71 -0.75 4.56 4.73 3khiA1 TYR 94 HB2 -0.12 0.05 0.12 -0.04 3.06 3.07 3khiA1 TYR 94 HB3 0.00 -0.02 0.10 -0.04 2.98 3.03 3khiA1 TYR 94 HD2 0.10 0.09 -0.01 -0.04 7.15 7.29 3khiA1 TYR 94 HE2 0.20 0.01 -0.06 -0.04 6.85 6.96 3khiA1 PRO 95 HA 0.17 0.03 0.55 -0.51 4.44 4.68 3khiA1 PRO 95 HB2 0.10 0.03 0.04 -0.04 2.28 2.42 3khiA1 PRO 95 HB3 0.10 0.04 0.12 -0.04 2.02 2.23 3khiA1 PRO 95 HG2 0.12 0.06 0.12 -0.04 2.03 2.29 3khiA1 PRO 95 HG3 0.08 0.14 0.11 -0.04 2.03 2.32 3khiA1 PRO 95 HD2 0.27 0.08 0.21 -0.04 3.68 4.20 3khiA1 PRO 95 HD3 0.12 0.30 0.19 -0.04 3.65 4.22 3khiA1 ALA 96 H 0.10 0.26 -0.13 -0.55 8.40 8.09 3khiA1 ALA 96 HA -0.00 0.03 0.86 -0.75 4.34 4.47 3khiA1 ALA 96 HB3 0.02 0.04 -0.08 -0.04 1.41 1.36 3khiA1 PRO 97 HA -0.33 0.07 0.52 -0.51 4.44 4.19 3khiA1 PRO 97 HB2 -0.08 0.08 -0.06 -0.04 2.28 2.17 3khiA1 PRO 97 HB3 -0.13 0.04 0.09 -0.04 2.02 1.98 3khiA1 PRO 97 HG2 -0.09 0.09 0.05 -0.04 2.03 2.03 3khiA1 PRO 97 HG3 -0.11 -0.02 0.05 -0.04 2.03 1.91 3khiA1 PRO 97 HD2 -0.06 0.16 0.18 -0.04 3.68 3.92 3khiA1 PRO 97 HD3 -0.08 0.02 0.21 -0.04 3.65 3.76 3khiA1 PHE 98 H -0.26 0.13 0.05 -0.55 8.34 7.71 3khiA1 PHE 98 HA -0.07 0.19 0.34 -0.75 4.62 4.33 3khiA1 PHE 98 HB2 -0.07 -0.02 0.09 -0.04 3.15 3.11 3khiA1 PHE 98 HB3 -0.07 0.04 0.06 -0.04 3.06 3.04 3khiA1 PHE 98 HD2 -0.12 0.01 -0.06 -0.04 7.28 7.07 3khiA1 PHE 98 HE2 -0.44 0.01 -0.04 -0.04 7.38 6.87 3khiA1 PHE 98 HZ -1.66 0.01 -0.04 -0.04 7.32 5.59 3khiA1 GLY 109 HA2 0.06 -0.09 0.19 -0.51 4.01 3.66 3khiA1 GLY 109 HA3 -0.08 0.05 0.22 -0.51 4.01 3.69 3khiA1 LEU 110 H 0.08 0.22 0.14 -0.55 8.37 8.27 3khiA1 LEU 110 HA 0.13 0.15 0.53 -0.75 4.35 4.41 3khiA1 VAL 111 H 0.08 0.11 0.02 -0.55 8.24 7.90 3khiA1 VAL 111 HA 0.05 0.15 0.56 -0.75 4.13 4.15 3khiA1 VAL 111 HB 0.07 -0.02 0.02 -0.04 2.12 2.15 3khiA1 VAL 111 HG13 0.04 0.02 -0.10 -0.04 0.97 0.90 3khiA1 VAL 111 HG23 0.03 0.01 -0.00 -0.04 0.95 0.95 3khiA1 HIS 112 H 0.19 0.00 -0.40 -0.55 8.41 7.66 3khiA1 HIS 112 HA 0.08 0.09 0.29 -0.75 4.63 4.33 3khiA1 HIS 112 HB2 0.06 -0.01 0.04 -0.04 3.26 3.31 3khiA1 HIS 112 HB3 0.12 0.03 0.06 -0.04 3.20 3.37 3khiA1 HIS 112 HD2 0.10 0.00 -0.02 -0.04 6.97 7.01 3khiA1 HIS 112 HE1 1.03 0.01 -0.11 -0.04 7.75 8.63 3khiA1 ASN 113 H 0.24 0.45 -0.25 -0.55 8.53 8.44 3khiA1 ASN 113 HA -0.09 0.02 0.30 -0.75 4.76 4.24 3khiA1 ASN 113 HB2 0.27 0.04 0.08 -0.04 2.88 3.22 3khiA1 ASN 113 HB3 0.11 0.09 0.03 -0.04 2.79 2.98 3khiA1 ASN 113 HD21 -0.00 -0.04 -0.11 -0.04 7.03 6.83 3khiA1 ASN 113 HD22 0.03 0.06 -0.09 -0.04 7.74 7.70 3khiA1 GLN 114 H 0.04 0.29 -0.32 -0.55 8.47 7.93 3khiA1 GLN 114 HA 0.00 0.04 0.45 -0.75 4.36 4.10 3khiA1 ARG 115 H -0.01 0.61 -0.12 -0.55 8.46 8.38 3khiA1 ARG 115 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 3khiA1 VAL 116 H -0.19 0.40 -0.15 -0.55 8.24 7.75 3khiA1 VAL 116 HA -0.21 0.04 0.25 -0.75 4.13 3.46 3khiA1 VAL 116 HB -0.24 0.07 0.12 -0.04 2.12 2.03 3khiA1 VAL 116 HG13 -0.40 -0.02 -0.16 -0.04 0.97 0.35 3khiA1 VAL 116 HG23 -0.70 0.05 -0.08 -0.04 0.95 0.18 3khiA1 VAL 117 H -0.07 0.44 -0.26 -0.55 8.24 7.81 3khiA1 VAL 117 HA -0.04 0.05 0.57 -0.75 4.13 3.96 3khiA1 VAL 117 HB -0.01 -0.05 0.20 -0.04 2.12 2.22 3khiA1 VAL 117 HG13 -0.03 0.00 -0.00 -0.04 0.97 0.90 3khiA1 VAL 117 HG23 -0.01 0.05 0.04 -0.04 0.95 0.99 3khiA1 GLN 118 H -0.03 0.46 -0.56 -0.55 8.47 7.79 3khiA1 GLN 118 HA -0.01 0.05 0.33 -0.75 4.36 3.98 3khiA1 GLN 118 HB2 -0.01 0.14 0.16 -0.04 2.15 2.41 3khiA1 GLN 118 HB3 0.00 -0.09 0.13 -0.04 2.02 2.03 3khiA1 GLN 118 HG2 -0.01 0.21 0.16 -0.04 2.40 2.72 3khiA1 GLN 118 HG3 0.00 -0.11 0.07 -0.04 2.39 2.31 3khiA1 GLN 118 HE21 0.00 -0.13 -0.08 -0.04 6.97 6.72 3khiA1 GLN 118 HE22 -0.00 0.21 -0.34 -0.04 7.69 7.51 3khiA1 GLN 124 HA 0.06 0.01 0.22 -0.75 4.36 3.89 3khiA1 GLN 124 HB2 0.03 -0.03 0.31 -0.04 2.15 2.41 3khiA1 GLN 124 HB3 0.04 0.01 0.01 -0.04 2.02 2.05 3khiA1 GLN 124 HG2 0.05 0.02 0.09 -0.04 2.40 2.51 3khiA1 GLN 124 HG3 0.03 -0.01 0.05 -0.04 2.39 2.43 3khiA1 GLN 124 HE21 0.00 0.05 -0.25 -0.04 6.97 6.73 3khiA1 GLN 124 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 3khiA1 GLN 125 H 0.07 0.10 0.15 -0.55 8.47 8.24 3khiA1 GLN 125 HA 0.13 0.44 0.86 -0.75 4.36 5.03 3khiA1 GLN 125 HB2 0.08 -0.08 0.07 -0.04 2.15 2.19 3khiA1 GLN 125 HB3 0.14 -0.07 0.13 -0.04 2.02 2.18 3khiA1 GLN 125 HG2 0.06 -0.01 0.01 -0.04 2.40 2.41 3khiA1 GLN 125 HG3 0.06 -0.09 0.03 -0.04 2.39 2.35 3khiA1 GLN 125 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 3khiA1 GLN 125 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.60 3khiA1 GLY 126 H 0.10 0.12 -0.26 -0.55 8.43 7.84 3khiA1 GLY 126 HA2 0.09 -0.03 0.21 -0.51 4.01 3.77 3khiA1 GLY 126 HA3 0.09 0.00 0.27 -0.51 4.01 3.86 3khiA1 PRO 127 HA 0.17 0.10 0.60 -0.51 4.44 4.80 3khiA1 PRO 127 HB2 0.10 -0.00 -0.13 -0.04 2.28 2.21 3khiA1 PRO 127 HB3 0.11 -0.05 0.01 -0.04 2.02 2.05 3khiA1 PRO 127 HG2 0.10 -0.02 0.00 -0.04 2.03 2.07 3khiA1 PRO 127 HG3 0.08 -0.01 0.03 -0.04 2.03 2.09 3khiA1 PRO 127 HD2 0.09 0.05 0.20 -0.04 3.68 3.97 3khiA1 PRO 127 HD3 0.09 0.12 0.17 -0.04 3.65 3.99 3khiA1 VAL 128 H -0.06 0.31 0.28 -0.55 8.24 8.22 3khiA1 VAL 128 HA 0.01 0.12 0.72 -0.75 4.13 4.23 3khiA1 VAL 128 HB -0.16 -0.03 0.10 -0.04 2.12 2.00 3khiA1 VAL 128 HG13 0.18 -0.03 -0.21 -0.04 0.97 0.87 3khiA1 VAL 128 HG23 -0.69 0.04 -0.05 -0.04 0.95 0.21 3khiA1 VAL 129 H 0.12 0.21 0.10 -0.55 8.24 8.13 3khiA1 VAL 129 HA 0.17 0.23 0.94 -0.75 4.13 4.72 3khiA1 VAL 129 HB 0.17 -0.03 0.10 -0.04 2.12 2.32 3khiA1 VAL 129 HG13 0.31 -0.02 -0.10 -0.04 0.97 1.11 3khiA1 VAL 129 HG23 0.19 0.04 -0.19 -0.04 0.95 0.95 3khiA1 LEU 130 H 0.17 0.80 0.37 -0.55 8.37 9.16 3khiA1 LEU 130 HA 0.06 0.12 0.73 -0.75 4.35 4.52 3khiA1 LEU 130 HB2 0.16 0.02 -0.11 -0.04 1.64 1.67 3khiA1 LEU 130 HB3 0.09 -0.08 0.01 -0.04 1.64 1.62 3khiA1 LEU 130 HG 0.20 0.01 -0.51 -0.04 1.64 1.30 3khiA1 LEU 130 HD13 0.21 0.00 -0.18 -0.04 0.93 0.92 3khiA1 LEU 130 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 3khiA1 ASN 131 H 0.03 0.19 0.12 -0.55 8.53 8.32 3khiA1 ASN 131 HA 0.14 0.32 0.53 -0.75 4.76 4.99 3khiA1 ASN 131 HB2 0.02 0.02 -0.45 -0.04 2.88 2.43 3khiA1 ASN 131 HB3 -0.09 0.11 -0.31 -0.04 2.79 2.47 3khiA1 ASN 131 HD21 -0.08 0.02 -0.04 -0.04 7.03 6.89 3khiA1 ASN 131 HD22 -0.12 0.08 -0.15 -0.04 7.74 7.51 3khiA1 TRP 132 H 0.25 0.67 0.10 -0.55 7.97 8.44 3khiA1 TRP 132 HA -0.06 0.03 0.23 -0.75 4.62 4.06 3khiA1 TRP 132 HB2 -0.03 0.02 0.02 -0.04 3.23 3.20 3khiA1 TRP 132 HB3 -0.04 0.18 0.22 -0.04 3.23 3.55 3khiA1 TRP 132 HD1 -0.06 0.04 -0.02 -0.04 7.22 7.13 3khiA1 TRP 132 HE1 -0.14 0.02 -0.01 -0.04 10.20 10.03 3khiA1 TRP 132 HE3 -0.05 -0.01 -0.06 -0.04 7.59 7.42 3khiA1 TRP 132 HZ2 -0.55 0.02 -0.00 -0.04 7.44 6.87 3khiA1 TRP 132 HZ3 0.10 0.09 -0.09 -0.04 7.13 7.19 3khiA1 TRP 132 HH2 0.04 0.03 -0.03 -0.04 7.19 7.19 3khiA1 LEU 133 H -0.02 0.34 0.04 -0.55 8.37 8.18 3khiA1 LEU 133 HA -0.36 0.09 0.41 -0.75 4.35 3.73 3khiA1 LEU 133 HB2 -0.08 0.13 0.23 -0.04 1.64 1.87 3khiA1 LEU 133 HB3 -0.13 -0.09 0.12 -0.04 1.64 1.49 3khiA1 LEU 133 HG -0.19 -0.01 -0.02 -0.04 1.64 1.38 3khiA1 LEU 133 HD13 -0.09 0.01 0.04 -0.04 0.93 0.86 3khiA1 LEU 133 HD23 -0.11 0.00 0.01 -0.04 0.89 0.75 3khiA1 ASP 134 H -0.13 0.09 -0.24 -0.55 8.40 7.57 3khiA1 ASP 134 HA -0.18 0.09 0.48 -0.75 4.63 4.26 3khiA1 ASP 134 HB2 -0.02 0.04 0.07 -0.04 2.71 2.77 3khiA1 ASP 134 HB3 0.23 -0.05 0.02 -0.04 2.70 2.86 3khiA1 ILE 135 H -0.20 0.46 -0.11 -0.55 8.25 7.85 3khiA1 ILE 135 HA -0.23 -0.04 0.48 -0.75 4.18 3.63 3khiA1 ILE 135 HB -0.25 0.07 0.11 -0.04 1.89 1.78 3khiA1 ILE 135 HG12 0.04 -0.00 -0.05 -0.04 1.49 1.43 3khiA1 ILE 135 HG13 0.01 0.02 -0.02 -0.04 1.21 1.18 3khiA1 ILE 135 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.66 3khiA1 ILE 135 HD13 0.32 -0.01 -0.25 -0.04 0.88 0.90 3khiA1 GLN 136 H -1.01 0.60 -0.08 -0.55 8.47 7.44 3khiA1 GLN 136 HA -1.59 0.05 0.38 -0.75 4.36 2.44 3khiA1 GLN 136 HB2 -0.74 0.14 0.21 -0.04 2.15 1.71 3khiA1 GLN 136 HB3 -0.51 -0.03 0.03 -0.04 2.02 1.47 3khiA1 GLN 136 HG2 -0.75 -0.02 0.05 -0.04 2.40 1.64 3khiA1 GLN 136 HG3 -2.54 0.03 0.08 -0.04 2.39 -0.08 3khiA1 GLN 136 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 3khiA1 GLN 136 HE22 -0.10 0.00 0.01 -0.04 7.69 7.56 3khiA1 ASP 137 H -0.40 0.38 -0.09 -0.55 8.40 7.74 3khiA1 ASP 137 HA -0.19 0.00 0.62 -0.75 4.63 4.31 3khiA1 ASP 137 HB2 -0.24 0.07 0.16 -0.04 2.71 2.67 3khiA1 ASP 137 HB3 -0.16 -0.04 -0.03 -0.04 2.70 2.43 3khiA1 SER 138 H -0.25 0.37 -0.34 -0.55 8.46 7.69 3khiA1 SER 138 HA 0.02 0.17 0.53 -0.75 4.49 4.46 3khiA1 SER 138 HB2 -0.20 0.25 0.25 -0.04 3.95 4.21 3khiA1 SER 138 HB3 -0.09 -0.07 0.20 -0.04 3.93 3.93 3khiA1 PHE 139 H -0.27 0.34 -0.46 -0.55 8.34 7.40 3khiA1 PHE 139 HA -0.03 0.10 0.55 -0.75 4.62 4.49 3khiA1 PHE 139 HB2 -0.06 0.08 0.15 -0.04 3.15 3.29 3khiA1 PHE 139 HB3 -0.02 -0.07 0.09 -0.04 3.06 3.02 3khiA1 PHE 139 HD2 -0.04 -0.00 -0.06 -0.04 7.28 7.14 3khiA1 PHE 139 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.24 3khiA1 PHE 139 HZ 0.26 -0.07 -0.11 -0.04 7.32 7.36 3khiA1 ASP 140 H 0.05 0.29 -0.03 -0.55 8.40 8.16 3khiA1 ASP 140 HA 0.05 0.00 0.53 -0.75 4.63 4.46 3khiA1 ASP 140 HB2 -0.00 0.00 0.18 -0.04 2.71 2.85 3khiA1 ASP 140 HB3 0.01 0.00 0.16 -0.04 2.70 2.83 3khiA1 ALA 141 H 0.02 0.15 0.11 -0.55 8.40 8.13 3khiA1 ALA 141 HA 0.03 0.23 0.92 -0.75 4.34 4.76 3khiA1 ALA 141 HB3 0.04 0.05 0.11 -0.04 1.41 1.57 3khiA1 SER 142 H 0.01 0.25 -0.25 -0.55 8.46 7.92 3khiA1 SER 142 HA -0.01 0.22 0.49 -0.75 4.49 4.44 3khiA1 SER 142 HB2 -0.02 0.03 0.09 -0.04 3.95 4.02 3khiA1 SER 142 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.87 3khiA1 GLY 143 H -0.06 0.14 -0.32 -0.55 8.43 7.64 3khiA1 GLY 143 HA2 -0.41 -0.04 0.17 -0.51 4.01 3.22 3khiA1 GLY 143 HA3 -0.41 0.27 0.81 -0.51 4.01 4.17 3khiA1 PHE 144 H 0.06 0.08 -0.30 -0.55 8.34 7.62 3khiA1 PHE 144 HA -0.11 0.11 0.57 -0.75 4.62 4.43 3khiA1 PHE 144 HB2 -0.10 0.03 -0.07 -0.04 3.15 2.98 3khiA1 PHE 144 HB3 -0.11 0.02 0.01 -0.04 3.06 2.94 3khiA1 PHE 144 HD2 -0.11 0.05 -0.25 -0.04 7.28 6.93 3khiA1 PHE 144 HE2 -0.17 0.09 -0.03 -0.04 7.38 7.23 3khiA1 PHE 144 HZ -0.17 -0.04 -0.03 -0.04 7.32 7.04 3khiA1 ASN 145 H -0.61 0.19 0.03 -0.55 8.53 7.58 3khiA1 ASN 145 HA -0.27 0.14 0.66 -0.75 4.76 4.54 3khiA1 ASN 145 HB2 -0.08 0.15 -0.23 -0.04 2.88 2.67 3khiA1 ASN 145 HB3 -0.12 -0.05 0.14 -0.04 2.79 2.72 3khiA1 ASN 145 HD21 -0.03 0.08 0.09 -0.04 7.03 7.13 3khiA1 ASN 145 HD22 -0.01 0.08 0.08 -0.04 7.74 7.84 3khiA1 LEU 146 H -0.46 0.27 0.06 -0.55 8.37 7.69 3khiA1 LEU 146 HA -0.40 0.07 0.29 -0.75 4.35 3.55 3khiA1 LEU 146 HB2 -0.17 0.00 0.04 -0.04 1.64 1.47 3khiA1 LEU 146 HB3 -0.13 0.03 -0.02 -0.04 1.64 1.48 3khiA1 LEU 146 HG -0.07 0.08 -0.18 -0.04 1.64 1.43 3khiA1 LEU 146 HD13 -0.15 0.01 0.04 -0.04 0.93 0.78 3khiA1 LEU 146 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 3khiA1 VAL 147 H -0.20 0.11 -0.18 -0.55 8.24 7.41 3khiA1 VAL 147 HA -0.32 0.08 0.36 -0.75 4.13 3.50 3khiA1 VAL 147 HB -0.26 0.03 -0.00 -0.04 2.12 1.85 3khiA1 VAL 147 HG13 -0.98 0.06 -0.36 -0.04 0.97 -0.35 3khiA1 VAL 147 HG23 -0.20 -0.00 -0.04 -0.04 0.95 0.66 3khiA1 VAL 148 H -0.18 0.08 -0.19 -0.55 8.24 7.40 3khiA1 VAL 148 HA -0.13 0.13 0.38 -0.75 4.13 3.75 3khiA1 VAL 148 HB -0.07 0.01 0.08 -0.04 2.12 2.09 3khiA1 VAL 148 HG13 0.09 0.04 -0.29 -0.04 0.97 0.76 3khiA1 VAL 148 HG23 -0.21 0.02 0.02 -0.04 0.95 0.74 3khiA1 HIS 149 H -0.06 0.44 -0.19 -0.55 8.41 8.05 3khiA1 HIS 149 HA -0.14 0.09 0.41 -0.75 4.63 4.23 3khiA1 HIS 149 HB2 -0.20 -0.01 0.03 -0.04 3.26 3.04 3khiA1 HIS 149 HB3 -0.16 0.11 0.12 -0.04 3.20 3.23 3khiA1 HIS 149 HD2 0.15 0.06 -0.30 -0.04 6.97 6.84 3khiA1 HIS 149 HE1 0.29 -0.02 -0.08 -0.04 7.75 7.91 3khiA1 GLU 150 H 0.03 0.55 -0.10 -0.55 8.60 8.53 3khiA1 GLU 150 HA 0.21 0.00 0.47 -0.75 4.29 4.22 3khiA1 GLU 150 HB2 0.01 0.09 0.14 -0.04 2.09 2.28 3khiA1 GLU 150 HB3 0.10 -0.01 0.04 -0.04 1.99 2.08 3khiA1 GLU 150 HG2 0.11 0.04 0.07 -0.04 2.34 2.52 3khiA1 GLU 150 HG3 0.11 0.08 0.03 -0.04 2.34 2.52 3khiA1 VAL 151 H -0.02 0.63 -0.07 -0.55 8.24 8.23 3khiA1 VAL 151 HA 0.22 0.04 0.43 -0.75 4.13 4.06 3khiA1 VAL 151 HB 0.04 0.04 0.12 -0.04 2.12 2.28 3khiA1 VAL 151 HG13 0.25 -0.00 -0.16 -0.04 0.97 1.01 3khiA1 VAL 151 HG23 0.17 0.06 0.02 -0.04 0.95 1.16 3khiA1 ALA 152 H -0.01 0.65 -0.17 -0.55 8.40 8.32 3khiA1 ALA 152 HA 0.19 0.00 0.37 -0.75 4.34 4.14 3khiA1 ALA 152 HB3 -0.37 0.02 0.07 -0.04 1.41 1.10 3khiA1 HIS 153 H -0.06 0.41 -0.22 -0.55 8.41 8.00 3khiA1 HIS 153 HA 0.14 -0.07 0.40 -0.75 4.63 4.35 3khiA1 HIS 153 HB2 0.10 0.17 0.15 -0.04 3.26 3.65 3khiA1 HIS 153 HB3 0.09 0.03 -0.00 -0.04 3.20 3.26 3khiA1 HIS 153 HD2 0.29 -0.01 -0.05 -0.04 6.97 7.15 3khiA1 HIS 153 HE1 0.08 -0.08 -0.36 -0.04 7.75 7.35 3khiA1 LYS 154 H 0.23 0.46 -0.15 -0.55 8.42 8.41 3khiA1 LYS 154 HA 0.20 0.07 0.49 -0.75 4.32 4.32 3khiA1 LYS 154 HB2 0.32 0.09 0.15 -0.04 1.87 2.39 3khiA1 LYS 154 HB3 0.34 -0.04 0.02 -0.04 1.79 2.07 3khiA1 LYS 154 HG2 0.16 0.02 0.01 -0.04 1.46 1.60 3khiA1 LYS 154 HG3 0.15 -0.07 -0.07 -0.04 1.46 1.43 3khiA1 LYS 154 HD2 0.33 -0.03 -0.09 -0.04 1.69 1.86 3khiA1 LYS 154 HD3 0.18 -0.02 -0.02 -0.04 1.68 1.78 3khiA1 LYS 154 HE2 0.09 -0.13 -0.13 -0.04 2.99 2.78 3khiA1 LYS 154 HE3 0.02 -0.12 -0.18 -0.04 2.99 2.67 3khiA1 LEU 155 H 0.29 0.54 -0.13 -0.55 8.37 8.52 3khiA1 LEU 155 HA 0.35 0.07 0.53 -0.75 4.35 4.55 3khiA1 LEU 155 HB2 0.41 0.06 0.10 -0.04 1.64 2.17 3khiA1 LEU 155 HB3 0.43 -0.10 0.04 -0.04 1.64 1.97 3khiA1 LEU 155 HG 0.35 0.24 -0.06 -0.04 1.64 2.13 3khiA1 LEU 155 HD13 0.42 -0.03 -0.12 -0.04 0.93 1.16 3khiA1 LEU 155 HD23 0.50 0.00 -0.06 -0.04 0.89 1.30 3khiA1 ASP 156 H 0.24 0.60 -0.14 -0.55 8.40 8.56 3khiA1 ASP 156 HA -0.19 -0.03 0.21 -0.75 4.63 3.87 3khiA1 ASP 156 HB2 0.24 0.07 0.05 -0.04 2.71 3.03 3khiA1 ASP 156 HB3 0.17 0.26 0.16 -0.04 2.70 3.26 3khiA1 THR 157 H 0.11 0.45 -0.26 -0.55 8.28 8.04 3khiA1 THR 157 HA 0.00 0.17 0.66 -0.75 4.39 4.46 3khiA1 THR 157 HB 0.03 0.03 0.15 -0.04 4.32 4.50 3khiA1 THR 157 HG23 0.04 0.00 -0.05 -0.04 1.22 1.17 3khiA1 ARG 158 H 0.05 0.31 -0.41 -0.55 8.46 7.86 3khiA1 ARG 158 HA 0.02 0.11 0.29 -0.75 4.34 4.01 3khiA1 ARG 158 HB2 0.12 0.18 0.22 -0.04 1.90 2.38 3khiA1 ARG 158 HB3 -0.02 -0.09 0.11 -0.04 1.80 1.77 3khiA1 ARG 158 HG2 -0.20 -0.07 -0.06 -0.04 1.67 1.30 3khiA1 ARG 158 HG3 -0.06 -0.01 0.08 -0.04 1.67 1.64 3khiA1 ARG 158 HD2 0.05 0.24 0.10 -0.04 3.22 3.57 3khiA1 ARG 158 HD3 -0.42 -0.05 0.05 -0.04 3.22 2.76 3khiA1 ASN 159 H -0.05 0.17 -0.18 -0.55 8.53 7.93 3khiA1 ASN 159 HA -0.08 0.04 0.41 -0.75 4.76 4.37 3khiA1 GLY 160 H -0.02 0.54 -0.71 -0.55 8.43 7.69 3khiA1 GLY 160 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 3khiA1 GLY 160 HA3 -0.02 0.04 0.73 -0.51 4.01 4.25 3khiA1 ASP 161 H -0.03 -0.07 -0.25 -0.55 8.40 7.49 3khiA1 ASP 161 HA -0.02 0.04 0.45 -0.75 4.63 4.34 3khiA1 ARG 162 H -0.02 0.01 0.12 -0.55 8.46 8.03 3khiA1 ARG 162 HA -0.01 0.17 0.56 -0.75 4.34 4.31 3khiA1 ALA 163 H -0.01 0.22 0.12 -0.55 8.40 8.18 3khiA1 ALA 163 HA 0.01 0.05 0.32 -0.75 4.34 3.97 3khiA1 ALA 163 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 3khiA1 SER 164 H -0.02 0.14 0.19 -0.55 8.46 8.22 3khiA1 SER 164 HA 0.03 0.17 0.85 -0.75 4.49 4.78 3khiA1 SER 164 HB2 0.01 -0.05 0.12 -0.04 3.95 4.00 3khiA1 SER 164 HB3 -0.01 0.12 -0.12 -0.04 3.93 3.88 3khiA1 GLY 165 H 0.05 0.10 -0.03 -0.55 8.43 7.99 3khiA1 GLY 165 HA2 0.15 0.02 0.27 -0.51 4.01 3.94 3khiA1 GLY 165 HA3 0.14 0.14 0.45 -0.51 4.01 4.23 3khiA1 VAL 166 H -0.20 0.03 -0.28 -0.55 8.24 7.24 3khiA1 VAL 166 HA -1.02 0.20 0.85 -0.75 4.13 3.41 3khiA1 VAL 166 HB -0.30 -0.01 0.09 -0.04 2.12 1.86 3khiA1 VAL 166 HG13 -0.82 0.05 -0.04 -0.04 0.97 0.12 3khiA1 VAL 166 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.69 3khiA1 PRO 167 HA -0.37 0.27 0.64 -0.51 4.44 4.47 3khiA1 PRO 167 HB2 -0.73 0.05 -0.01 -0.04 2.28 1.55 3khiA1 PRO 167 HB3 -0.67 -0.01 -0.19 -0.04 2.02 1.12 3khiA1 PRO 167 HG2 -1.97 0.05 -0.19 -0.04 2.03 -0.13 3khiA1 PRO 167 HG3 -1.89 0.03 -0.07 -0.04 2.03 0.06 3khiA1 PRO 167 HD2 -2.31 0.04 0.09 -0.04 3.68 1.46 3khiA1 PRO 167 HD3 -1.72 0.18 -0.02 -0.04 3.65 2.05 3khiA1 LEU 168 H 0.04 0.23 0.12 -0.55 8.37 8.21 3khiA1 LEU 168 HA -0.10 0.02 0.46 -0.75 4.35 3.98 3khiA1 LEU 168 HB2 0.01 -0.00 0.14 -0.04 1.64 1.74 3khiA1 LEU 168 HB3 0.38 0.02 0.21 -0.04 1.64 2.21 3khiA1 LEU 168 HG 0.05 -0.02 -0.10 -0.04 1.64 1.52 3khiA1 LEU 168 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 3khiA1 LEU 168 HD23 -0.31 -0.00 -0.05 -0.04 0.89 0.49 3khiA1 ILE 169 H -0.17 0.27 0.28 -0.55 8.25 8.08 3khiA1 ILE 169 HA 0.02 0.19 0.75 -0.75 4.18 4.39 3khiA1 ILE 169 HB -0.08 -0.04 0.06 -0.04 1.89 1.78 3khiA1 ILE 169 HG12 -0.46 0.24 -0.03 -0.04 1.49 1.20 3khiA1 ILE 169 HG13 -0.18 -0.00 -0.28 -0.04 1.21 0.71 3khiA1 ILE 169 HG23 -0.45 0.01 -0.32 -0.04 0.93 0.12 3khiA1 ILE 169 HD13 -0.46 -0.04 -0.16 -0.04 0.88 0.18 3khiA1 PRO 170 HA -0.01 0.10 0.51 -0.51 4.44 4.52 3khiA1 PRO 170 HB2 0.01 -0.12 -0.00 -0.04 2.28 2.12 3khiA1 PRO 170 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 3khiA1 PRO 170 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 3khiA1 PRO 170 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 3khiA1 PRO 170 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 3khiA1 PRO 170 HD3 0.04 0.24 0.20 -0.04 3.65 4.09 3khiA1 LEU 171 H -0.02 0.17 0.21 -0.55 8.37 8.18 3khiA1 LEU 171 HA -0.04 0.15 0.29 -0.75 4.35 4.00 3khiA1 LEU 171 HB2 -0.02 -0.04 0.18 -0.04 1.64 1.73 3khiA1 LEU 171 HB3 -0.02 0.02 0.08 -0.04 1.64 1.67 3khiA1 LEU 171 HG -0.03 0.00 0.15 -0.04 1.64 1.72 3khiA1 LEU 171 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 3khiA1 LEU 171 HD23 -0.04 0.03 0.05 -0.04 0.89 0.88 3khiA1 ARG 172 H -0.00 0.09 -0.15 -0.55 8.46 7.84 3khiA1 ARG 172 HA 0.00 0.07 0.30 -0.75 4.34 3.96 3khiA1 ARG 172 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 3khiA1 ARG 172 HB3 0.00 -0.00 0.09 -0.04 1.80 1.85 3khiA1 ARG 172 HG2 0.01 -0.08 -0.08 -0.04 1.67 1.47 3khiA1 ARG 172 HG3 0.02 0.05 -0.28 -0.04 1.67 1.42 3khiA1 ARG 172 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 3khiA1 ARG 172 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 3khiA1 GLU 173 H 0.01 0.46 -0.49 -0.55 8.60 8.04 3khiA1 GLU 173 HA 0.07 0.10 0.78 -0.75 4.29 4.49 3khiA1 GLU 173 HB2 0.04 0.22 0.00 -0.04 2.09 2.31 3khiA1 GLU 173 HB3 0.15 -0.05 0.08 -0.04 1.99 2.13 3khiA1 GLU 173 HG2 0.06 -0.01 -0.04 -0.04 2.34 2.32 3khiA1 GLU 173 HG3 0.04 -0.10 -0.08 -0.04 2.34 2.15 3khiA1 VAL 174 H 0.01 0.56 -0.10 -0.55 8.24 8.16 3khiA1 VAL 174 HA 0.01 0.08 0.20 -0.75 4.13 3.67 3khiA1 VAL 174 HB -0.02 0.05 0.17 -0.04 2.12 2.29 3khiA1 VAL 174 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.78 3khiA1 VAL 174 HG23 -0.10 0.04 -0.00 -0.04 0.95 0.85 3khiA1 ALA 175 H 0.03 0.19 -0.09 -0.55 8.40 7.99 3khiA1 ALA 175 HA 0.04 0.09 0.41 -0.75 4.34 4.12 3khiA1 ALA 175 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3khiA1 GLY 176 H 0.09 0.16 -0.29 -0.55 8.43 7.85 3khiA1 GLY 176 HA2 0.08 0.04 0.39 -0.51 4.01 4.02 3khiA1 GLY 176 HA3 0.09 0.07 0.26 -0.51 4.01 3.92 3khiA1 TRP 177 H 0.29 0.67 -0.04 -0.55 7.97 8.34 3khiA1 TRP 177 HA 0.07 -0.01 0.54 -0.75 4.62 4.47 3khiA1 TRP 177 HB2 -0.01 0.02 0.08 -0.04 3.23 3.29 3khiA1 TRP 177 HB3 -0.03 0.08 0.15 -0.04 3.23 3.38 3khiA1 TRP 177 HD1 -0.02 -0.01 -0.41 -0.04 7.22 6.73 3khiA1 TRP 177 HE1 -0.18 0.45 0.14 -0.04 10.20 10.57 3khiA1 TRP 177 HE3 -0.02 -0.03 -0.02 -0.04 7.59 7.48 3khiA1 TRP 177 HZ2 -0.60 0.03 -0.00 -0.04 7.44 6.82 3khiA1 TRP 177 HZ3 -0.05 0.08 -0.10 -0.04 7.13 7.02 3khiA1 TRP 177 HH2 -0.59 -0.00 -0.08 -0.04 7.19 6.48 3khiA1 GLU 178 H 0.27 0.74 -0.04 -0.55 8.60 9.03 3khiA1 GLU 178 HA 0.32 0.03 0.37 -0.75 4.29 4.26 3khiA1 GLU 178 HB2 0.05 0.08 0.16 -0.04 2.09 2.34 3khiA1 GLU 178 HB3 -0.13 -0.05 0.03 -0.04 1.99 1.80 3khiA1 GLU 178 HG2 0.20 0.01 0.01 -0.04 2.34 2.52 3khiA1 GLU 178 HG3 0.12 0.11 0.06 -0.04 2.34 2.59 3khiA1 HIS 179 H 0.18 0.51 -0.20 -0.55 8.41 8.35 3khiA1 HIS 179 HA -0.01 0.02 0.47 -0.75 4.63 4.35 3khiA1 HIS 179 HB2 0.01 0.03 0.13 -0.04 3.26 3.39 3khiA1 HIS 179 HB3 0.03 0.11 0.20 -0.04 3.20 3.49 3khiA1 HIS 179 HD2 0.02 -0.00 -0.15 -0.04 6.97 6.79 3khiA1 HIS 179 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 3khiA1 ASP 180 H 0.09 0.56 -0.14 -0.55 8.40 8.37 3khiA1 ASP 180 HA -0.04 -0.00 0.33 -0.75 4.63 4.17 3khiA1 ASP 180 HB2 -0.11 0.15 0.16 -0.04 2.71 2.87 3khiA1 ASP 180 HB3 -0.06 -0.15 0.01 -0.04 2.70 2.46 3khiA1 LEU 181 H -0.04 0.63 -0.09 -0.55 8.37 8.32 3khiA1 LEU 181 HA -0.15 -0.02 0.45 -0.75 4.35 3.88 3khiA1 LEU 181 HB2 -0.07 0.05 0.09 -0.04 1.64 1.67 3khiA1 LEU 181 HB3 0.23 0.04 0.15 -0.04 1.64 2.02 3khiA1 LEU 181 HG -0.02 -0.04 -0.13 -0.04 1.64 1.41 3khiA1 LEU 181 HD13 0.14 -0.03 -0.02 -0.04 0.93 0.98 3khiA1 LEU 181 HD23 0.26 0.06 0.03 -0.04 0.89 1.20 3khiA1 HIS 182 H 0.28 0.65 -0.01 -0.55 8.41 8.78 3khiA1 HIS 182 HA -0.06 0.03 0.47 -0.75 4.63 4.31 3khiA1 HIS 182 HB2 -0.06 0.12 0.17 -0.04 3.26 3.45 3khiA1 HIS 182 HB3 -0.05 -0.05 0.04 -0.04 3.20 3.09 3khiA1 HIS 182 HD2 -0.00 -0.03 0.03 -0.04 6.97 6.93 3khiA1 HIS 182 HE1 0.05 0.03 0.05 -0.04 7.75 7.84 3khiA1 ALA 183 H -0.10 0.44 -0.22 -0.55 8.40 7.98 3khiA1 ALA 183 HA -0.06 0.02 0.54 -0.75 4.34 4.07 3khiA1 ALA 183 HB3 -0.15 -0.01 0.10 -0.04 1.41 1.31 3khiA1 ALA 184 H -0.15 0.44 -0.25 -0.55 8.40 7.89 3khiA1 ALA 184 HA -0.07 -0.01 0.35 -0.75 4.34 3.86 3khiA1 ALA 184 HB3 -0.83 0.02 0.15 -0.04 1.41 0.71 3khiA1 ASN 186 HA -0.02 -0.11 0.36 -0.75 4.76 4.24 3khiA1 ASN 186 HB2 -0.01 0.11 0.13 -0.04 2.88 3.07 3khiA1 ASN 186 HB3 -0.00 -0.09 0.00 -0.04 2.79 2.65 3khiA1 ASN 186 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 3khiA1 ASN 186 HD22 -0.00 -0.04 0.01 -0.04 7.74 7.67 3khiA1 ASN 187 H 0.01 0.71 -0.80 -0.55 8.53 7.91 3khiA1 ASN 187 HA 0.03 -0.04 0.51 -0.75 4.76 4.51 3khiA1 ASN 187 HB2 0.11 0.03 0.11 -0.04 2.88 3.09 3khiA1 ASN 187 HB3 0.24 0.13 0.19 -0.04 2.79 3.31 3khiA1 ASN 187 HD21 -0.06 -0.00 0.04 -0.04 7.03 6.96 3khiA1 ASN 187 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 3khiA1 ILE 188 H 0.02 0.72 0.30 -0.55 8.25 8.73 3khiA1 ILE 188 HA 0.04 0.00 0.51 -0.75 4.18 3.98 3khiA1 ILE 188 HB -0.05 0.05 -0.05 -0.04 1.89 1.81 3khiA1 ILE 188 HG12 0.05 -0.09 -0.01 -0.04 1.49 1.39 3khiA1 ILE 188 HG13 0.09 0.17 0.07 -0.04 1.21 1.50 3khiA1 ILE 188 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 3khiA1 ILE 188 HD13 -0.22 -0.02 -0.10 -0.04 0.88 0.50 3khiA1 GLN 189 H -0.01 0.23 -0.18 -0.55 8.47 7.96 3khiA1 GLN 189 HA -0.00 -0.02 0.38 -0.75 4.36 3.96 3khiA1 GLN 189 HB2 -0.02 0.04 0.11 -0.04 2.15 2.24 3khiA1 GLN 189 HB3 -0.01 0.17 0.13 -0.04 2.02 2.27 3khiA1 GLN 189 HG2 -0.00 0.03 0.01 -0.04 2.40 2.39 3khiA1 GLN 189 HG3 -0.00 -0.03 -0.10 -0.04 2.39 2.21 3khiA1 GLN 189 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 3khiA1 GLN 189 HE22 0.00 -0.03 0.01 -0.04 7.69 7.64 3khiA1 ASP 190 H 0.00 0.64 -0.19 -0.55 8.40 8.30 3khiA1 ASP 190 HA 0.00 -0.01 0.38 -0.75 4.63 4.25 3khiA1 ASP 190 HB2 0.01 0.15 0.19 -0.04 2.71 3.02 3khiA1 ASP 190 HB3 0.00 -0.07 0.01 -0.04 2.70 2.60 3khiA1 GLU 191 H 0.00 0.52 -0.14 -0.55 8.60 8.44 3khiA1 GLU 191 HA -0.01 0.01 0.51 -0.75 4.29 4.05 3khiA1 GLU 191 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 3khiA1 GLU 191 HB3 -0.00 0.11 0.18 -0.04 1.99 2.24 3khiA1 GLU 191 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.13 3khiA1 GLU 191 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 3khiA1 ILE 192 H 0.00 0.61 -0.14 -0.55 8.25 8.18 3khiA1 ILE 192 HA 0.01 0.02 0.24 -0.75 4.18 3.69 3khiA1 ILE 192 HB 0.01 0.16 0.15 -0.04 1.89 2.17 3khiA1 ILE 192 HG12 0.02 -0.09 -0.02 -0.04 1.49 1.35 3khiA1 ILE 192 HG13 0.01 0.18 0.03 -0.04 1.21 1.39 3khiA1 ILE 192 HG23 0.01 -0.04 -0.14 -0.04 0.93 0.71 3khiA1 ILE 192 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.75 3khiA1 ASP 193 H 0.00 0.63 -0.18 -0.55 8.40 8.30 3khiA1 ASP 193 HA 0.00 -0.04 0.28 -0.75 4.63 4.12 3khiA1 ASP 193 HB2 0.00 0.13 0.12 -0.04 2.71 2.92 3khiA1 ASP 193 HB3 0.00 -0.07 0.05 -0.04 2.70 2.64 3khiA1 LEU 194 H -0.00 0.30 -0.38 -0.55 8.37 7.74 3khiA1 LEU 194 HA -0.00 0.06 0.61 -0.75 4.35 4.26 3khiA1 LEU 194 HB2 -0.00 0.02 0.10 -0.04 1.64 1.72 3khiA1 LEU 194 HB3 -0.01 0.02 0.22 -0.04 1.64 1.83 3khiA1 LEU 194 HG -0.01 -0.00 -0.18 -0.04 1.64 1.41 3khiA1 LEU 194 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3khiA1 LEU 194 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 3khiA1 VAL 195 H -0.00 0.67 0.14 -0.55 8.24 8.50 3khiA1 VAL 195 HA -0.00 0.17 0.79 -0.75 4.13 4.34 3khiA1 VAL 195 HB -0.00 -0.07 0.06 -0.04 2.12 2.06 3khiA1 VAL 195 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 3khiA1 VAL 195 HG23 -0.00 0.12 -0.22 -0.04 0.95 0.81 3khiA1 GLY 196 H 0.00 0.47 -0.09 -0.55 8.43 8.27 3khiA1 GLY 196 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 3khiA1 GLY 196 HA3 0.00 0.08 0.74 -0.51 4.01 4.32 3khiA1 GLU 197 H 0.01 0.16 0.14 -0.55 8.60 8.36 3khiA1 GLU 197 HA 0.02 0.11 0.41 -0.75 4.29 4.08 3khiA1 GLU 197 HB2 0.02 -0.03 0.13 -0.04 2.09 2.16 3khiA1 GLU 197 HB3 0.03 -0.01 0.00 -0.04 1.99 1.97 3khiA1 GLU 197 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 3khiA1 GLU 197 HG3 0.02 0.03 0.09 -0.04 2.34 2.43 3khiA1 SER 198 H 0.01 0.07 -0.09 -0.55 8.46 7.90 3khiA1 SER 198 HA 0.01 0.00 0.31 -0.75 4.49 4.06 3khiA1 SER 198 HB2 0.00 0.00 0.03 -0.04 3.95 3.95 3khiA1 SER 198 HB3 0.00 0.00 0.00 -0.04 3.93 3.89 3khiA1 ALA 199 H 0.01 0.17 -0.42 -0.55 8.40 7.61 3khiA1 ALA 199 HA 0.01 0.15 0.56 -0.75 4.34 4.31 3khiA1 ALA 199 HB3 0.00 0.03 -0.00 -0.04 1.41 1.39 3khiA1 ALA 200 H 0.02 0.23 -0.45 -0.55 8.40 7.65 3khiA1 ALA 200 HA 0.00 -0.01 0.28 -0.75 4.34 3.85 3khiA1 ALA 200 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 3khiA1 SER 201 H -0.02 0.07 0.13 -0.55 8.46 8.10 3khiA1 SER 201 HA 0.02 0.10 0.31 -0.75 4.49 4.16 3khiA1 SER 201 HB2 -0.04 0.02 0.05 -0.04 3.95 3.94 3khiA1 SER 201 HB3 -0.04 0.01 0.13 -0.04 3.93 3.99 3khiA1 ILE 202 H -0.05 0.08 -0.12 -0.55 8.25 7.61 3khiA1 ILE 202 HA -0.40 0.15 0.81 -0.75 4.18 3.99 3khiA1 ILE 202 HB -0.11 -0.03 0.01 -0.04 1.89 1.71 3khiA1 ILE 202 HG12 -0.07 -0.03 -0.11 -0.04 1.49 1.23 3khiA1 ILE 202 HG13 -0.06 0.01 -0.06 -0.04 1.21 1.06 3khiA1 ILE 202 HG23 -0.47 0.03 -0.11 -0.04 0.93 0.34 3khiA1 ILE 202 HD13 -0.52 0.09 -0.24 -0.04 0.88 0.17 3khiA1 ASP 203 H 0.22 0.14 0.02 -0.55 8.40 8.23 3khiA1 ASP 203 HA 0.12 0.11 0.36 -0.75 4.63 4.46 3khiA1 ASP 203 HB2 0.29 0.11 0.08 -0.04 2.71 3.16 3khiA1 ASP 203 HB3 0.25 -0.05 0.05 -0.04 2.70 2.91 3khiA1 ALA 204 H 0.08 0.18 0.16 -0.55 8.40 8.28 3khiA1 ALA 204 HA 0.04 0.14 0.27 -0.75 4.34 4.03 3khiA1 ALA 204 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 3khiA1 TYR 205 H 0.22 0.04 -0.35 -0.55 8.29 7.64 3khiA1 TYR 205 HA 0.05 0.10 0.42 -0.75 4.56 4.37 3khiA1 TYR 205 HB2 0.05 -0.01 0.03 -0.04 3.06 3.09 3khiA1 TYR 205 HB3 0.09 0.02 -0.05 -0.04 2.98 2.99 3khiA1 TYR 205 HD2 0.10 0.01 -0.06 -0.04 7.15 7.16 3khiA1 TYR 205 HE2 0.19 0.03 -0.05 -0.04 6.85 6.97 3khiA1 ALA 206 H 0.09 0.39 -0.33 -0.55 8.40 8.00 3khiA1 ALA 206 HA -0.04 0.01 0.14 -0.75 4.34 3.71 3khiA1 ALA 206 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 3khiA1 ALA 207 H -0.04 0.44 -0.48 -0.55 8.40 7.77 3khiA1 ALA 207 HA -0.08 0.14 0.42 -0.75 4.34 4.06 3khiA1 ALA 207 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.31 3khiA1 THR 208 H -0.18 0.51 -0.40 -0.55 8.28 7.67 3khiA1 THR 208 HA -0.08 -0.01 0.27 -0.75 4.39 3.82 3khiA1 THR 208 HB -0.39 -0.09 0.09 -0.04 4.32 3.88 3khiA1 THR 208 HG23 -0.10 -0.02 -0.10 -0.04 1.22 0.95 3khiA1 ASP 209 H -0.12 0.30 -0.12 -0.55 8.40 7.91 3khiA1 ASP 209 HA -0.07 0.19 0.44 -0.75 4.63 4.44 3khiA1 ASP 209 HB2 -0.03 0.07 0.14 -0.04 2.71 2.86 3khiA1 ASP 209 HB3 -0.04 0.15 -0.42 -0.04 2.70 2.35 3khiA1 PRO 210 HA -0.09 0.12 0.31 -0.51 4.44 4.28 3khiA1 PRO 210 HB2 0.04 0.15 -0.22 -0.04 2.28 2.21 3khiA1 PRO 210 HB3 -0.07 0.07 0.06 -0.04 2.02 2.04 3khiA1 PRO 210 HG2 0.03 0.09 0.08 -0.04 2.03 2.18 3khiA1 PRO 210 HG3 -0.35 0.07 0.06 -0.04 2.03 1.78 3khiA1 PRO 210 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 3khiA1 PRO 210 HD3 -0.07 0.18 0.21 -0.04 3.65 3.93 3khiA1 ALA 211 H 0.04 0.21 -0.30 -0.55 8.40 7.81 3khiA1 ALA 211 HA 0.18 -0.05 0.35 -0.75 4.34 4.06 3khiA1 ALA 211 HB3 0.09 0.06 -0.16 -0.04 1.41 1.36 3khiA1 GLU 212 H 0.06 0.13 -0.34 -0.55 8.60 7.90 3khiA1 GLU 212 HA 0.24 0.05 0.44 -0.75 4.29 4.26 3khiA1 GLU 212 HB2 -0.17 0.07 0.04 -0.04 2.09 1.98 3khiA1 GLU 212 HB3 -0.20 -0.03 -0.08 -0.04 1.99 1.65 3khiA1 GLU 212 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.26 3khiA1 GLU 212 HG3 -0.25 0.03 -0.04 -0.04 2.34 2.05 3khiA1 CYS 213 H 0.01 0.55 -0.10 -0.55 8.50 8.40 3khiA1 CYS 213 HA -0.03 -0.07 0.52 -0.75 4.58 4.25 3khiA1 CYS 213 HB2 -0.08 0.20 0.11 -0.04 2.97 3.16 3khiA1 CYS 213 HB3 0.01 0.05 0.12 -0.04 2.97 3.11 3khiA1 PHE 214 H 0.25 0.57 -0.11 -0.55 8.34 8.49 3khiA1 PHE 214 HA 0.27 0.02 0.42 -0.75 4.62 4.58 3khiA1 PHE 214 HB2 0.19 0.14 0.19 -0.04 3.15 3.63 3khiA1 PHE 214 HB3 0.09 0.05 0.14 -0.04 3.06 3.30 3khiA1 PHE 214 HD2 0.14 -0.02 -0.08 -0.04 7.28 7.29 3khiA1 PHE 214 HE2 -0.35 0.06 -0.03 -0.04 7.38 7.02 3khiA1 PHE 214 HZ -0.38 0.02 -0.07 -0.04 7.32 6.85 3khiA1 ALA 215 H 0.01 0.42 -0.22 -0.55 8.40 8.06 3khiA1 ALA 215 HA -0.46 0.06 0.42 -0.75 4.34 3.61 3khiA1 ALA 215 HB3 -0.96 0.00 0.10 -0.04 1.41 0.51 3khiA1 VAL 216 H 0.02 0.76 -0.04 -0.55 8.24 8.43 3khiA1 VAL 216 HA 0.22 -0.02 0.48 -0.75 4.13 4.06 3khiA1 VAL 216 HB 0.09 0.12 0.13 -0.04 2.12 2.41 3khiA1 VAL 216 HG13 0.25 -0.02 -0.08 -0.04 0.97 1.07 3khiA1 VAL 216 HG23 0.34 -0.00 -0.08 -0.04 0.95 1.17 3khiA1 LEU 217 H 0.03 0.73 -0.05 -0.55 8.37 8.54 3khiA1 LEU 217 HA -0.01 -0.05 0.40 -0.75 4.35 3.94 3khiA1 LEU 217 HB2 0.05 0.21 0.14 -0.04 1.64 2.00 3khiA1 LEU 217 HB3 -0.49 -0.08 0.01 -0.04 1.64 1.05 3khiA1 LEU 217 HG -0.30 0.04 0.07 -0.04 1.64 1.40 3khiA1 LEU 217 HD13 -0.68 -0.01 -0.02 -0.04 0.93 0.18 3khiA1 LEU 217 HD23 -0.81 -0.03 -0.01 -0.04 0.89 -0.00 3khiA1 SER 218 H 0.10 0.52 -0.38 -0.55 8.46 8.15 3khiA1 SER 218 HA 0.42 -0.01 0.52 -0.75 4.49 4.67 3khiA1 SER 218 HB2 -0.14 0.12 0.11 -0.04 3.95 4.01 3khiA1 SER 218 HB3 0.08 -0.05 0.01 -0.04 3.93 3.93 3khiA1 GLU 219 H 0.14 0.48 -0.16 -0.55 8.60 8.50 3khiA1 GLU 219 HA 0.10 -0.02 0.46 -0.75 4.29 4.07 3khiA1 GLU 219 HB2 0.11 0.18 0.24 -0.04 2.09 2.59 3khiA1 GLU 219 HB3 -0.09 -0.03 0.12 -0.04 1.99 1.95 3khiA1 GLU 219 HG2 -0.07 0.07 0.12 -0.04 2.34 2.42 3khiA1 GLU 219 HG3 0.07 0.34 0.13 -0.04 2.34 2.83 3khiA1 TYR 220 H 0.46 0.45 -0.13 -0.55 8.29 8.51 3khiA1 TYR 220 HA 0.15 -0.09 0.39 -0.75 4.56 4.26 3khiA1 TYR 220 HB2 0.16 0.11 0.13 -0.04 3.06 3.42 3khiA1 TYR 220 HB3 0.24 -0.02 -0.07 -0.04 2.98 3.09 3khiA1 TYR 220 HD2 0.08 0.18 0.04 -0.04 7.15 7.41 3khiA1 TYR 220 HE2 0.06 0.05 0.06 -0.04 6.85 6.97 3khiA1 PHE 221 H 0.57 0.59 -0.23 -0.55 8.34 8.71 3khiA1 PHE 221 HA 0.33 -0.09 0.27 -0.75 4.62 4.38 3khiA1 PHE 221 HB2 0.38 0.07 0.13 -0.04 3.15 3.69 3khiA1 PHE 221 HB3 -0.14 0.17 0.18 -0.04 3.06 3.23 3khiA1 PHE 221 HD2 -1.47 0.01 -0.06 -0.04 7.28 5.72 3khiA1 PHE 221 HE2 -1.22 -0.00 -0.06 -0.04 7.38 6.06 3khiA1 PHE 221 HZ -0.49 0.24 -0.05 -0.04 7.32 6.97 3khiA1 PHE 222 H 0.26 0.42 -0.26 -0.55 8.34 8.22 3khiA1 PHE 222 HA -0.06 0.12 0.68 -0.75 4.62 4.60 3khiA1 PHE 222 HB2 0.01 0.05 0.09 -0.04 3.15 3.26 3khiA1 PHE 222 HB3 -0.01 0.02 0.02 -0.04 3.06 3.05 3khiA1 PHE 222 HD2 -0.04 0.10 -0.00 -0.04 7.28 7.30 3khiA1 PHE 222 HE2 -0.49 0.00 -0.05 -0.04 7.38 6.80 3khiA1 PHE 222 HZ -0.37 0.12 0.02 -0.04 7.32 7.04 3khiA1 SER 223 H 0.13 0.39 -0.05 -0.55 8.46 8.38 3khiA1 SER 223 HA 0.07 0.00 0.80 -0.75 4.49 4.60 3khiA1 SER 223 HB2 0.03 -0.02 -0.12 -0.04 3.95 3.80 3khiA1 SER 223 HB3 -0.05 -0.08 -0.14 -0.04 3.93 3.61 3khiA1 ALA 224 H 0.08 0.51 0.04 -0.55 8.40 8.49 3khiA1 ALA 224 HA 0.03 0.18 0.59 -0.75 4.34 4.39 3khiA1 ALA 224 HB3 0.00 0.00 -0.03 -0.04 1.41 1.35 3khiA1 PRO 225 HA 0.20 0.03 0.29 -0.51 4.44 4.45 3khiA1 PRO 225 HB2 -0.13 -0.11 -0.06 -0.04 2.28 1.94 3khiA1 PRO 225 HB3 0.11 0.23 0.13 -0.04 2.02 2.46 3khiA1 PRO 225 HG2 -0.06 -0.02 -0.05 -0.04 2.03 1.86 3khiA1 PRO 225 HG3 -0.04 0.11 -0.16 -0.04 2.03 1.90 3khiA1 PRO 225 HD2 0.02 0.15 -0.20 -0.04 3.68 3.61 3khiA1 PRO 225 HD3 0.03 0.21 -0.33 -0.04 3.65 3.51 3khiA1 GLU 226 H -0.05 0.19 -0.28 -0.55 8.60 7.91 3khiA1 GLU 226 HA -0.20 0.04 0.41 -0.75 4.29 3.79 3khiA1 GLU 226 HB2 -0.09 0.02 0.07 -0.04 2.09 2.05 3khiA1 GLU 226 HB3 -0.09 0.02 0.06 -0.04 1.99 1.95 3khiA1 GLU 226 HG2 -0.01 0.05 -0.22 -0.04 2.34 2.12 3khiA1 GLU 226 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 3khiA1 LEU 227 H 0.07 0.46 -0.34 -0.55 8.37 8.01 3khiA1 LEU 227 HA -0.02 0.14 0.68 -0.75 4.35 4.40 3khiA1 LEU 227 HB2 0.30 0.09 0.08 -0.04 1.64 2.06 3khiA1 LEU 227 HB3 0.08 0.00 0.02 -0.04 1.64 1.70 3khiA1 LEU 227 HG 0.08 -0.08 -0.05 -0.04 1.64 1.55 3khiA1 LEU 227 HD13 0.20 0.05 0.05 -0.04 0.93 1.18 3khiA1 LEU 227 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 3khiA1 PHE 228 H 0.15 0.27 -0.15 -0.55 8.34 8.06 3khiA1 PHE 228 HA 0.08 0.09 0.55 -0.75 4.62 4.59 3khiA1 PHE 228 HB2 0.23 -0.01 -0.05 -0.04 3.15 3.28 3khiA1 PHE 228 HB3 0.18 0.04 0.14 -0.04 3.06 3.38 3khiA1 PHE 228 HD2 0.32 -0.03 -0.18 -0.04 7.28 7.35 3khiA1 PHE 228 HE2 -0.22 0.00 -0.10 -0.04 7.38 7.02 3khiA1 PHE 228 HZ -1.49 0.01 -0.18 -0.04 7.32 5.62 3khiA1 ALA 229 H -0.52 0.60 0.13 -0.55 8.40 8.06 3khiA1 ALA 229 HA -0.73 -0.03 0.11 -0.75 4.34 2.94 3khiA1 ALA 229 HB3 -1.84 0.00 0.04 -0.04 1.41 -0.43 3khiA1 PRO 230 HA -0.18 0.04 0.41 -0.51 4.44 4.20 3khiA1 PRO 230 HB2 -0.15 0.04 -0.10 -0.04 2.28 2.03 3khiA1 PRO 230 HB3 -0.15 -0.03 0.06 -0.04 2.02 1.86 3khiA1 PRO 230 HG2 -0.15 0.12 -0.04 -0.04 2.03 1.92 3khiA1 PRO 230 HG3 -0.17 0.01 0.05 -0.04 2.03 1.88 3khiA1 PRO 230 HD2 -0.23 0.01 -0.56 -0.04 3.68 2.86 3khiA1 PRO 230 HD3 -0.37 0.02 0.03 -0.04 3.65 3.29 3khiA1 ARG 231 H -0.17 0.34 -0.53 -0.55 8.46 7.53 3khiA1 ARG 231 HA -0.32 0.05 0.36 -0.75 4.34 3.67 3khiA1 ARG 231 HB2 -0.31 0.06 0.04 -0.04 1.90 1.65 3khiA1 ARG 231 HB3 -0.65 0.07 0.13 -0.04 1.80 1.30 3khiA1 ARG 231 HG2 -1.37 -0.05 -0.05 -0.04 1.67 0.16 3khiA1 ARG 231 HG3 -0.46 -0.04 0.06 -0.04 1.67 1.18 3khiA1 ARG 231 HD2 -0.23 -0.04 0.02 -0.04 3.22 2.92 3khiA1 ARG 231 HD3 -0.28 0.22 0.04 -0.04 3.22 3.15 3khiA1 PHE 232 H 0.04 0.54 -0.11 -0.55 8.34 8.26 3khiA1 PHE 232 HA 0.03 0.18 0.84 -0.75 4.62 4.92 3khiA1 PHE 232 HB2 0.29 -0.03 0.16 -0.04 3.15 3.53 3khiA1 PHE 232 HB3 0.05 -0.12 0.13 -0.04 3.06 3.08 3khiA1 PHE 232 HD2 -0.19 -0.01 0.02 -0.04 7.28 7.07 3khiA1 PHE 232 HE2 -0.21 0.00 -0.01 -0.04 7.38 7.12 3khiA1 PHE 232 HZ -0.16 -0.03 -0.04 -0.04 7.32 7.05 3khiA1 PRO 233 HA 0.14 0.16 0.32 -0.51 4.44 4.54 3khiA1 PRO 233 HB2 0.07 -0.04 0.01 -0.04 2.28 2.28 3khiA1 PRO 233 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 3khiA1 PRO 233 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 3khiA1 PRO 233 HG3 -0.03 0.19 0.01 -0.04 2.03 2.16 3khiA1 PRO 233 HD2 0.06 0.04 0.06 -0.04 3.68 3.80 3khiA1 PRO 233 HD3 -0.03 0.30 -0.59 -0.04 3.65 3.29 3khiA1 ALA 234 H 0.13 0.18 -0.11 -0.55 8.40 8.05 3khiA1 ALA 234 HA 0.12 0.08 0.47 -0.75 4.34 4.25 3khiA1 ALA 234 HB3 0.09 0.03 0.06 -0.04 1.41 1.55 3khiA1 LEU 235 H 0.14 0.14 -0.15 -0.55 8.37 7.95 3khiA1 LEU 235 HA -0.09 0.06 0.46 -0.75 4.35 4.03 3khiA1 LEU 235 HB2 -0.05 0.03 0.04 -0.04 1.64 1.63 3khiA1 LEU 235 HB3 0.14 0.09 0.06 -0.04 1.64 1.89 3khiA1 LEU 235 HG -0.28 -0.02 -0.10 -0.04 1.64 1.20 3khiA1 LEU 235 HD13 -0.42 -0.02 -0.04 -0.04 0.93 0.42 3khiA1 LEU 235 HD23 -0.35 0.05 -0.06 -0.04 0.89 0.49 3khiA1 TRP 236 H 0.35 0.76 -0.12 -0.55 7.97 8.41 3khiA1 TRP 236 HA -0.60 0.02 0.36 -0.75 4.62 3.65 3khiA1 TRP 236 HB2 -0.23 0.05 -0.04 -0.04 3.23 2.97 3khiA1 TRP 236 HB3 -0.06 0.16 0.13 -0.04 3.23 3.42 3khiA1 TRP 236 HD1 -0.06 0.05 -0.12 -0.04 7.22 7.05 3khiA1 TRP 236 HE1 -0.09 -0.02 -0.04 -0.04 10.20 10.01 3khiA1 TRP 236 HE3 -1.50 0.03 -0.04 -0.04 7.59 6.03 3khiA1 TRP 236 HZ2 -0.22 -0.20 0.03 -0.04 7.44 7.01 3khiA1 TRP 236 HZ3 -0.42 0.06 0.08 -0.04 7.13 6.80 3khiA1 TRP 236 HH2 -0.54 0.01 0.08 -0.04 7.19 6.70 3khiA1 GLN 237 H 0.19 0.51 -0.20 -0.55 8.47 8.43 3khiA1 GLN 237 HA -0.12 0.00 0.42 -0.75 4.36 3.90 3khiA1 GLN 237 HB2 0.16 0.19 0.22 -0.04 2.15 2.67 3khiA1 GLN 237 HB3 0.14 0.03 0.06 -0.04 2.02 2.22 3khiA1 GLN 237 HG2 0.15 0.00 0.02 -0.04 2.40 2.53 3khiA1 GLN 237 HG3 0.17 0.00 0.02 -0.04 2.39 2.55 3khiA1 GLN 237 HE21 0.24 -0.03 -0.01 -0.04 6.97 7.12 3khiA1 GLN 237 HE22 0.20 0.08 0.02 -0.04 7.69 7.94 3khiA1 ARG 238 H 0.05 0.47 -0.19 -0.55 8.46 8.24 3khiA1 ARG 238 HA 0.24 -0.01 0.44 -0.75 4.34 4.26 3khiA1 ARG 238 HB2 -0.20 0.14 0.19 -0.04 1.90 1.99 3khiA1 ARG 238 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.70 3khiA1 ARG 238 HG2 0.16 -0.05 0.02 -0.04 1.67 1.75 3khiA1 ARG 238 HG3 0.04 0.14 0.04 -0.04 1.67 1.86 3khiA1 ARG 238 HD2 -0.31 0.01 0.01 -0.04 3.22 2.90 3khiA1 ARG 238 HD3 0.17 -0.01 0.00 -0.04 3.22 3.34 3khiA1 PHE 239 H 0.14 0.62 -0.05 -0.55 8.34 8.50 3khiA1 PHE 239 HA 0.08 0.04 0.52 -0.75 4.62 4.50 3khiA1 PHE 239 HB2 -0.54 0.08 0.18 -0.04 3.15 2.83 3khiA1 PHE 239 HB3 -1.25 -0.02 -0.03 -0.04 3.06 1.72 3khiA1 PHE 239 HD2 -0.32 -0.00 -0.03 -0.04 7.28 6.89 3khiA1 PHE 239 HE2 -0.02 -0.01 -0.18 -0.04 7.38 7.13 3khiA1 PHE 239 HZ 0.32 0.01 -0.01 -0.04 7.32 7.60 3khiA1 CYS 240 H -0.34 0.61 0.00 -0.55 8.50 8.23 3khiA1 CYS 240 HA -0.03 0.22 0.59 -0.75 4.58 4.61 3khiA1 CYS 240 HB2 -0.43 0.05 0.19 -0.04 2.97 2.73 3khiA1 CYS 240 HB3 -0.29 -0.05 -0.01 -0.04 2.97 2.58 3khiA1 HIS 241 H -0.05 0.45 -0.20 -0.55 8.41 8.06 3khiA1 HIS 241 HA 0.01 0.00 0.44 -0.75 4.63 4.33 3khiA1 HIS 241 HB2 0.10 0.00 0.15 -0.04 3.26 3.47 3khiA1 HIS 241 HB3 0.06 0.00 0.04 -0.04 3.20 3.26 3khiA1 HIS 241 HD2 0.06 -0.03 -0.12 -0.04 6.97 6.83 3khiA1 HIS 241 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.68 3khiA1 PHE 242 H 0.23 0.47 -0.10 -0.55 8.34 8.39 3khiA1 PHE 242 HA -0.07 0.07 0.57 -0.75 4.62 4.44 3khiA1 PHE 242 HB2 0.05 -0.06 0.08 -0.04 3.15 3.18 3khiA1 PHE 242 HB3 -0.09 0.01 0.20 -0.04 3.06 3.14 3khiA1 PHE 242 HD2 -0.77 -0.01 -0.05 -0.04 7.28 6.41 3khiA1 PHE 242 HE2 -0.43 0.05 -0.05 -0.04 7.38 6.91 3khiA1 PHE 242 HZ -0.18 -0.02 -0.03 -0.04 7.32 7.05 3khiA1 TYR 243 H -0.03 0.73 0.11 -0.55 8.29 8.55 3khiA1 TYR 243 HA -0.51 0.11 0.49 -0.75 4.56 3.90 3khiA1 TYR 243 HB2 -0.17 0.08 0.12 -0.04 3.06 3.04 3khiA1 TYR 243 HB3 0.12 -0.05 0.06 -0.04 2.98 3.07 3khiA1 TYR 243 HD2 -0.34 0.16 0.09 -0.04 7.15 7.01 3khiA1 TYR 243 HE2 -0.10 -0.03 -0.02 -0.04 6.85 6.66 3khiA1 ARG 244 H -0.05 0.20 -0.54 -0.55 8.46 7.52 3khiA1 ARG 244 HA -0.01 0.02 0.29 -0.75 4.34 3.88 3khiA1 ARG 244 HB2 -0.08 0.11 0.11 -0.04 1.90 1.99 3khiA1 ARG 244 HB3 -0.03 -0.13 0.19 -0.04 1.80 1.79 3khiA1 ARG 244 HG2 -0.06 0.01 0.00 -0.04 1.67 1.58 3khiA1 ARG 244 HG3 -0.23 0.16 -0.39 -0.04 1.67 1.17 3khiA1 ARG 244 HD2 -0.12 -0.03 0.02 -0.04 3.22 3.04 3khiA1 ARG 244 HD3 -0.13 0.25 0.02 -0.04 3.22 3.33 3khiA1 GLN 245 H 0.07 0.35 -0.02 -0.55 8.47 8.32 3khiA1 GLN 245 HA 0.03 0.08 0.66 -0.75 4.36 4.38 3khiA1 GLN 245 HB2 0.22 -0.01 -0.13 -0.04 2.15 2.19 3khiA1 GLN 245 HB3 0.08 -0.08 -0.08 -0.04 2.02 1.90 3khiA1 GLN 245 HG2 0.08 0.01 -0.08 -0.04 2.40 2.37 3khiA1 GLN 245 HG3 0.13 0.26 -0.41 -0.04 2.39 2.33 3khiA1 GLN 245 HE21 0.16 0.41 0.09 -0.04 6.97 7.60 3khiA1 GLN 245 HE22 0.19 0.05 -0.04 -0.04 7.69 7.84 3khiA1 ASP 246 H -0.02 0.20 -0.01 -0.55 8.40 8.02 3khiA1 ASP 246 HA -0.19 0.22 0.80 -0.75 4.63 4.71 3khiA1 ASP 246 HB2 -0.02 0.11 -0.04 -0.04 2.71 2.71 3khiA1 ASP 246 HB3 0.01 -0.00 0.17 -0.04 2.70 2.83 3khiA1 PRO 247 HA -0.07 0.10 0.36 -0.51 4.44 4.32 3khiA1 PRO 247 HB2 -0.22 0.07 0.08 -0.04 2.28 2.16 3khiA1 PRO 247 HB3 -0.15 0.12 0.13 -0.04 2.02 2.08 3khiA1 PRO 247 HG2 -1.49 0.21 -0.07 -0.04 2.03 0.63 3khiA1 PRO 247 HG3 -0.47 0.03 -0.07 -0.04 2.03 1.48 3khiA1 PRO 247 HD2 -1.19 0.09 0.13 -0.04 3.68 2.67 3khiA1 PRO 247 HD3 -0.61 0.19 -0.33 -0.04 3.65 2.86 3khiA1 LEU 248 H 0.20 0.09 -0.24 -0.55 8.37 7.86 3khiA1 LEU 248 HA -0.07 0.15 0.45 -0.75 4.35 4.12 3khiA1 LEU 248 HB2 -0.11 0.01 0.03 -0.04 1.64 1.52 3khiA1 LEU 248 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 3khiA1 LEU 248 HG -0.14 0.04 -0.13 -0.04 1.64 1.38 3khiA1 LEU 248 HD13 -0.19 -0.00 -0.11 -0.04 0.93 0.58 3khiA1 LEU 248 HD23 -0.48 0.01 -0.08 -0.04 0.89 0.29 3khiA1 ALA 249 H 0.07 0.05 -0.15 -0.55 8.40 7.82 3khiA1 ALA 249 HA -0.01 0.09 0.38 -0.75 4.34 4.04 3khiA1 ALA 249 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 3khiA1 ARG 250 H -0.01 0.28 -0.37 -0.55 8.46 7.81 3khiA1 ARG 250 HA 0.00 -0.03 0.54 -0.75 4.34 4.09 3khiA1 ARG 250 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 3khiA1 ARG 250 HB3 -0.00 0.15 0.10 -0.04 1.80 2.00 3khiA1 ARG 250 HG2 0.07 0.21 -0.13 -0.04 1.67 1.78 3khiA1 ARG 250 HG3 0.04 -0.15 0.11 -0.04 1.67 1.62 3khiA1 ARG 250 HD2 0.06 0.04 -0.08 -0.04 3.22 3.20 3khiA1 ARG 250 HD3 0.08 -0.03 -0.39 -0.04 3.22 2.83 3khiA1 ARG 251 H -0.10 0.29 -0.32 -0.55 8.46 7.78 3khiA1 ARG 251 HA -0.36 0.11 0.51 -0.75 4.34 3.84 3khiA1 ARG 251 HB2 -0.17 0.17 0.15 -0.04 1.90 2.01 3khiA1 ARG 251 HB3 -0.29 -0.07 0.19 -0.04 1.80 1.59 3khiA1 ARG 251 HG2 -0.92 -0.01 0.06 -0.04 1.67 0.76 3khiA1 ARG 251 HG3 -0.21 0.20 0.13 -0.04 1.67 1.75 3khiA1 ARG 251 HD2 -0.15 -0.09 0.04 -0.04 3.22 2.98 3khiA1 ARG 251 HD3 -0.24 -0.02 0.05 -0.04 3.22 2.96 3khiA1 ARG 252 H -0.05 0.17 -0.94 -0.55 8.46 7.09 3khiA1 ARG 252 HA -0.04 0.11 0.77 -0.75 4.34 4.42 3khiA1 GLU 253 H -0.00 0.15 0.02 -0.55 8.60 8.23 3khiA1 GLU 253 HA 0.01 0.22 0.70 -0.75 4.29 4.46