============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 4 0.900 10.582 90.767 68.723 -99.200 -91.000 TYR 14 0.840 2.571 77.463 48.735 -99.200 -91.000 PHE 17 1.000 2.234 84.770 53.456 -99.200 -91.000 TYR 21 0.840 9.109 82.929 44.475 -99.200 -91.000 TYR 34 0.840 19.833 98.115 40.934 -99.200 -91.000 TYR 37 0.840 21.237 95.889 30.682 -99.200 -91.000 TYR 40 0.840 16.184 96.904 41.237 -99.200 -91.000 TRP 49 1.040 24.128 90.225 55.150 -99.200 -91.000 TRP6 49 1.020 24.844 89.646 57.326 -99.200 -91.000 HIS 50 0.900 23.842 94.946 55.314 -99.200 -91.000 TRP 55 1.040 18.361 87.874 66.942 -99.200 -91.000 TRP6 55 1.020 19.383 85.761 67.201 -99.200 -91.000 HIS 58 0.900 24.886 87.795 73.625 -99.200 -91.000 TYR 65 0.840 7.990 89.696 65.451 -99.200 -91.000 TYR 69 0.840 16.199 99.115 54.916 -99.200 -91.000 PHE 71 1.000 9.760 102.619 62.124 -99.200 -91.000 PHE 75 1.000 14.988 105.723 55.929 -99.200 -91.000 PHE 87 1.000 11.502 100.736 52.030 -99.200 -91.000 PHE 89 1.000 12.442 94.442 42.750 -99.200 -91.000 HIS 94 0.900 4.728 96.620 52.623 -99.200 -91.000 PHE 97 1.000 0.653 90.934 46.215 -99.200 -91.000 TRP 99 1.040 -2.005 90.890 51.544 -99.200 -91.000 TRP6 99 1.020 -0.494 89.089 51.809 -99.200 -91.000 PHE 106 1.000 11.732 95.629 54.593 -99.200 -91.000 TRP 124 1.040 9.671 83.923 54.010 -99.200 -91.000 TRP6 124 1.020 7.371 84.436 54.133 -99.200 -91.000 TYR 151 0.840 34.694 92.054 62.599 -99.200 -91.000 PHE 155 1.000 28.743 90.597 62.722 -99.200 -91.000 PHE 156 1.000 28.473 86.051 60.161 -99.200 -91.000 HIS 173 0.900 29.987 88.843 50.387 -99.200 -91.000 HIS 179 0.900 27.136 98.348 44.044 -99.200 -91.000 TYR 185 0.840 35.954 97.178 51.129 -99.200 -91.000 PHE 194 1.000 23.007 81.140 46.177 -99.200 -91.000 PHE 198 1.000 32.939 83.968 48.820 -99.200 -91.000 TYR 199 0.840 31.648 78.733 49.179 -99.200 -91.000 TRP 207 1.040 42.060 85.241 45.295 -99.200 -91.000 TRP6 207 1.020 40.317 86.507 44.318 -99.200 -91.000 TRP 219 1.040 42.946 89.883 50.089 -99.200 -91.000 TRP6 219 1.020 45.178 89.117 50.018 -99.200 -91.000 TYR 225 0.840 36.278 86.278 38.512 -99.200 -91.000 TYR 232 0.840 43.297 86.148 50.564 -99.200 -91.000 TYR 240 0.840 35.802 81.086 59.289 -99.200 -91.000 TYR 247 0.840 29.772 74.822 52.363 -99.200 -91.000 PHE 254 1.000 26.850 77.721 48.512 -99.200 -91.000 PHE 255 1.000 22.590 75.733 44.832 -99.200 -91.000 PHE 258 1.000 22.558 81.052 50.761 -99.200 -91.000 PHE 262 1.000 19.063 84.266 52.699 -99.200 -91.000 PHE 272 1.000 8.603 81.109 62.861 -99.200 -91.000 PHE 280 1.000 3.415 79.399 53.980 -99.200 -91.000 PHE 282 1.000 6.550 81.250 49.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kxmA1 THR 3 HA -0.03 -0.11 0.16 -0.75 4.39 3.67 1kxmA1 THR 3 HB -0.03 0.01 0.07 -0.04 4.32 4.33 1kxmA1 THR 3 HG23 -0.02 -0.03 0.01 -0.04 1.22 1.13 1kxmA1 LEU 4 H -0.06 0.44 0.08 -0.55 8.37 8.28 1kxmA1 LEU 4 HA -0.12 -0.06 0.62 -0.75 4.35 4.04 1kxmA1 LEU 4 HB2 -0.13 0.19 0.18 -0.04 1.64 1.84 1kxmA1 LEU 4 HB3 -0.41 -0.02 -0.05 -0.04 1.64 1.11 1kxmA1 LEU 4 HG -0.05 -0.03 0.05 -0.04 1.64 1.58 1kxmA1 LEU 4 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1kxmA1 LEU 4 HD23 -0.06 -0.03 0.05 -0.04 0.89 0.81 1kxmA1 VAL 5 H -0.17 0.08 0.20 -0.55 8.24 7.80 1kxmA1 VAL 5 HA -0.18 0.29 1.05 -0.75 4.13 4.54 1kxmA1 VAL 5 HB -0.10 -0.07 0.09 -0.04 2.12 2.00 1kxmA1 VAL 5 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 1kxmA1 VAL 5 HG23 -0.07 0.04 -0.10 -0.04 0.95 0.78 1kxmA1 HIS 6 H -0.21 0.28 0.12 -0.55 8.41 8.05 1kxmA1 HIS 6 HA -0.41 0.12 0.94 -0.75 4.63 4.53 1kxmA1 HIS 6 HB2 -0.57 0.29 0.23 -0.04 3.26 3.17 1kxmA1 HIS 6 HB3 -2.11 -0.07 -0.01 -0.04 3.20 0.97 1kxmA1 HIS 6 HD2 -0.14 -0.00 0.02 -0.04 6.97 6.80 1kxmA1 HIS 6 HE1 0.08 0.11 0.03 -0.04 7.75 7.92 1kxmA1 VAL 7 H -0.09 0.16 0.09 -0.55 8.24 7.86 1kxmA1 VAL 7 HA -0.16 0.22 0.87 -0.75 4.13 4.30 1kxmA1 VAL 7 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 1kxmA1 VAL 7 HG13 -0.03 0.05 -0.04 -0.04 0.97 0.90 1kxmA1 VAL 7 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 1kxmA1 ALA 8 H -0.26 0.69 0.33 -0.55 8.40 8.62 1kxmA1 ALA 8 HA 0.04 0.18 0.40 -0.75 4.34 4.21 1kxmA1 ALA 8 HB3 -0.32 -0.01 0.06 -0.04 1.41 1.11 1kxmA1 SER 9 H 0.05 0.63 0.27 -0.55 8.46 8.87 1kxmA1 SER 9 HA 0.06 0.07 0.83 -0.75 4.49 4.69 1kxmA1 SER 9 HB2 0.07 0.08 -0.08 -0.04 3.95 3.99 1kxmA1 SER 9 HB3 0.07 -0.01 0.13 -0.04 3.93 4.08 1kxmA1 VAL 10 H 0.08 0.14 0.03 -0.55 8.24 7.94 1kxmA1 VAL 10 HA 0.16 -0.07 0.28 -0.75 4.13 3.75 1kxmA1 VAL 10 HB 0.11 -0.03 0.06 -0.04 2.12 2.22 1kxmA1 VAL 10 HG13 0.25 0.07 -0.12 -0.04 0.97 1.13 1kxmA1 VAL 10 HG23 0.10 0.01 -0.00 -0.04 0.95 1.01 1kxmA1 GLU 11 H 0.34 -0.02 0.18 -0.55 8.60 8.56 1kxmA1 GLU 11 HA 0.17 0.10 0.45 -0.75 4.29 4.26 1kxmA1 GLU 11 HB2 0.41 -0.11 0.10 -0.04 2.09 2.45 1kxmA1 GLU 11 HB3 0.33 0.10 0.09 -0.04 1.99 2.46 1kxmA1 GLU 11 HG2 0.43 0.35 0.24 -0.04 2.34 3.31 1kxmA1 GLU 11 HG3 0.25 0.08 0.17 -0.04 2.34 2.80 1kxmA1 LYS 12 H 0.09 0.11 0.18 -0.55 8.42 8.26 1kxmA1 LYS 12 HA 0.05 0.04 0.19 -0.75 4.32 3.85 1kxmA1 LYS 12 HB2 0.05 0.03 0.17 -0.04 1.87 2.08 1kxmA1 LYS 12 HB3 0.02 -0.01 0.14 -0.04 1.79 1.91 1kxmA1 LYS 12 HG2 0.01 0.01 -0.08 -0.04 1.46 1.35 1kxmA1 LYS 12 HG3 0.03 0.02 0.05 -0.04 1.46 1.51 1kxmA1 LYS 12 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 1kxmA1 LYS 12 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1kxmA1 GLY 13 H 0.02 0.16 0.17 -0.55 8.43 8.23 1kxmA1 GLY 13 HA2 -0.01 0.00 0.32 -0.51 4.01 3.82 1kxmA1 GLY 13 HA3 -0.05 0.04 0.38 -0.51 4.01 3.87 1kxmA1 ARG 14 H -0.01 0.53 -0.34 -0.55 8.46 8.08 1kxmA1 ARG 14 HA -0.26 0.04 0.45 -0.75 4.34 3.81 1kxmA1 ARG 14 HB2 0.09 0.03 -0.00 -0.04 1.90 1.98 1kxmA1 ARG 14 HB3 -0.51 -0.08 0.02 -0.04 1.80 1.18 1kxmA1 ARG 14 HG2 -0.27 0.18 -0.40 -0.04 1.67 1.13 1kxmA1 ARG 14 HG3 -0.61 -0.06 -0.13 -0.04 1.67 0.82 1kxmA1 ARG 14 HD2 -1.76 -0.08 -0.05 -0.04 3.22 1.29 1kxmA1 ARG 14 HD3 -0.66 0.02 -0.17 -0.04 3.22 2.37 1kxmA1 SER 15 H -0.12 0.05 0.21 -0.55 8.46 8.06 1kxmA1 SER 15 HA 0.28 0.29 0.80 -0.75 4.49 5.10 1kxmA1 SER 15 HB2 0.13 -0.10 0.21 -0.04 3.95 4.15 1kxmA1 SER 15 HB3 0.08 0.19 -0.09 -0.04 3.93 4.06 1kxmA1 TYR 16 H 0.17 0.25 0.16 -0.55 8.29 8.31 1kxmA1 TYR 16 HA -0.86 0.10 0.34 -0.75 4.56 3.39 1kxmA1 TYR 16 HB2 -0.19 0.10 0.14 -0.04 3.06 3.08 1kxmA1 TYR 16 HB3 -0.07 -0.03 0.16 -0.04 2.98 3.00 1kxmA1 TYR 16 HD2 -0.27 -0.01 -0.04 -0.04 7.15 6.79 1kxmA1 TYR 16 HE2 -0.15 0.01 -0.17 -0.04 6.85 6.50 1kxmA1 GLU 17 H 0.06 0.13 -0.15 -0.55 8.60 8.09 1kxmA1 GLU 17 HA -0.19 0.08 0.31 -0.75 4.29 3.75 1kxmA1 ASP 18 H -0.15 0.12 -0.26 -0.55 8.40 7.56 1kxmA1 ASP 18 HA -0.17 0.10 0.47 -0.75 4.63 4.28 1kxmA1 ASP 18 HB2 -0.64 0.13 0.16 -0.04 2.71 2.31 1kxmA1 ASP 18 HB3 -0.92 0.04 0.00 -0.04 2.70 1.78 1kxmA1 PHE 19 H -0.08 0.35 -0.11 -0.55 8.34 7.95 1kxmA1 PHE 19 HA -0.08 0.05 0.44 -0.75 4.62 4.28 1kxmA1 PHE 19 HB2 0.07 0.08 0.08 -0.04 3.15 3.35 1kxmA1 PHE 19 HB3 -0.09 0.01 -0.01 -0.04 3.06 2.92 1kxmA1 PHE 19 HD2 0.07 0.06 -0.11 -0.04 7.28 7.26 1kxmA1 PHE 19 HE2 0.47 0.01 -0.12 -0.04 7.38 7.69 1kxmA1 PHE 19 HZ 0.43 -0.07 -0.00 -0.04 7.32 7.64 1kxmA1 GLN 20 H -0.27 0.61 -0.06 -0.55 8.47 8.22 1kxmA1 GLN 20 HA -0.53 0.01 0.48 -0.75 4.36 3.57 1kxmA1 GLN 20 HB2 -0.55 -0.01 0.07 -0.04 2.15 1.61 1kxmA1 GLN 20 HB3 -0.28 0.08 0.10 -0.04 2.02 1.88 1kxmA1 GLN 20 HG2 -0.11 0.01 -0.02 -0.04 2.40 2.24 1kxmA1 GLN 20 HG3 -0.12 -0.00 -0.10 -0.04 2.39 2.13 1kxmA1 GLN 20 HE21 -0.45 0.40 0.06 -0.04 6.97 6.93 1kxmA1 GLN 20 HE22 -0.12 -0.10 0.02 -0.04 7.69 7.45 1kxmA1 LYS 21 H -0.19 0.46 -0.35 -0.55 8.42 7.79 1kxmA1 LYS 21 HA -0.08 0.01 0.37 -0.75 4.32 3.87 1kxmA1 LYS 21 HB2 -0.06 0.16 0.16 -0.04 1.87 2.08 1kxmA1 LYS 21 HB3 0.12 -0.04 0.03 -0.04 1.79 1.85 1kxmA1 LYS 21 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.38 1kxmA1 LYS 21 HG3 -0.06 0.42 0.16 -0.04 1.46 1.94 1kxmA1 LYS 21 HD2 0.14 0.00 0.01 -0.04 1.69 1.80 1kxmA1 LYS 21 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.60 1kxmA1 LYS 21 HE2 -0.03 -0.08 -0.10 -0.04 2.99 2.73 1kxmA1 LYS 21 HE3 0.00 0.03 0.08 -0.04 2.99 3.05 1kxmA1 VAL 22 H -0.43 0.35 -0.16 -0.55 8.24 7.45 1kxmA1 VAL 22 HA -1.00 0.06 0.50 -0.75 4.13 2.94 1kxmA1 VAL 22 HB -0.46 0.07 0.12 -0.04 2.12 1.81 1kxmA1 VAL 22 HG13 -0.48 -0.01 -0.10 -0.04 0.97 0.34 1kxmA1 VAL 22 HG23 -1.00 0.06 0.03 -0.04 0.95 -0.00 1kxmA1 TYR 23 H -0.41 0.74 -0.02 -0.55 8.29 8.06 1kxmA1 TYR 23 HA -0.39 0.01 0.41 -0.75 4.56 3.84 1kxmA1 TYR 23 HB2 -0.97 0.01 0.08 -0.04 3.06 2.14 1kxmA1 TYR 23 HB3 -0.46 0.14 0.18 -0.04 2.98 2.79 1kxmA1 TYR 23 HD2 -0.22 0.02 -0.20 -0.04 7.15 6.71 1kxmA1 TYR 23 HE2 0.01 -0.08 -0.09 -0.04 6.85 6.65 1kxmA1 ASN 24 H -0.05 0.71 -0.19 -0.55 8.53 8.45 1kxmA1 ASN 24 HA 0.07 -0.04 0.35 -0.75 4.76 4.39 1kxmA1 ASN 24 HB2 -0.01 0.16 0.14 -0.04 2.88 3.13 1kxmA1 ASN 24 HB3 0.02 -0.06 -0.02 -0.04 2.79 2.69 1kxmA1 ASN 24 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1kxmA1 ASN 24 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1kxmA1 ALA 25 H -0.08 0.50 -0.19 -0.55 8.40 8.08 1kxmA1 ALA 25 HA -0.00 -0.00 0.44 -0.75 4.34 4.02 1kxmA1 ALA 25 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 1kxmA1 ILE 26 H -0.16 0.59 -0.14 -0.55 8.25 7.99 1kxmA1 ILE 26 HA -0.03 0.02 0.47 -0.75 4.18 3.89 1kxmA1 ILE 26 HB -0.28 0.17 0.20 -0.04 1.89 1.95 1kxmA1 ILE 26 HG12 -0.07 -0.05 0.00 -0.04 1.49 1.33 1kxmA1 ILE 26 HG13 -0.18 0.13 0.06 -0.04 1.21 1.17 1kxmA1 ILE 26 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1kxmA1 ILE 26 HD13 -0.25 -0.03 -0.15 -0.04 0.88 0.41 1kxmA1 ALA 27 H -0.23 0.73 -0.02 -0.55 8.40 8.33 1kxmA1 ALA 27 HA -0.11 0.01 0.39 -0.75 4.34 3.88 1kxmA1 ALA 27 HB3 -0.17 0.01 0.09 -0.04 1.41 1.29 1kxmA1 LEU 28 H -0.03 0.68 -0.14 -0.55 8.37 8.33 1kxmA1 LEU 28 HA 0.01 0.03 0.54 -0.75 4.35 4.19 1kxmA1 LEU 28 HB2 -0.01 0.10 0.17 -0.04 1.64 1.86 1kxmA1 LEU 28 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.58 1kxmA1 LEU 28 HG 0.01 -0.00 0.04 -0.04 1.64 1.65 1kxmA1 LEU 28 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1kxmA1 LEU 28 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 1kxmA1 LYS 29 H -0.02 0.52 -0.21 -0.55 8.42 8.16 1kxmA1 LYS 29 HA -0.03 0.00 0.53 -0.75 4.32 4.07 1kxmA1 LYS 29 HB2 -0.21 0.07 0.14 -0.04 1.87 1.83 1kxmA1 LYS 29 HB3 -0.17 0.12 0.14 -0.04 1.79 1.84 1kxmA1 LYS 29 HG2 -0.51 -0.06 -0.06 -0.04 1.46 0.79 1kxmA1 LYS 29 HG3 -0.27 -0.07 0.08 -0.04 1.46 1.17 1kxmA1 LYS 29 HD2 -0.49 -0.02 0.01 -0.04 1.69 1.15 1kxmA1 LYS 29 HD3 -1.43 0.06 0.02 -0.04 1.68 0.28 1kxmA1 LYS 29 HE2 -0.54 0.03 0.08 -0.04 2.99 2.53 1kxmA1 LYS 29 HE3 -1.05 -0.04 0.10 -0.04 2.99 1.96 1kxmA1 LEU 30 H 0.15 0.51 -0.20 -0.55 8.37 8.28 1kxmA1 LEU 30 HA 0.21 -0.08 0.36 -0.75 4.35 4.08 1kxmA1 LEU 30 HB2 0.03 0.13 0.19 -0.04 1.64 1.94 1kxmA1 LEU 30 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 1kxmA1 LEU 30 HG 0.03 0.12 -0.03 -0.04 1.64 1.72 1kxmA1 LEU 30 HD13 -0.11 -0.01 -0.14 -0.04 0.93 0.63 1kxmA1 LEU 30 HD23 -0.22 -0.02 -0.11 -0.04 0.89 0.50 1kxmA1 ARG 31 H 0.06 0.40 -0.32 -0.55 8.46 8.04 1kxmA1 ARG 31 HA 0.07 0.05 0.42 -0.75 4.34 4.12 1kxmA1 ARG 31 HB2 0.04 0.04 0.14 -0.04 1.90 2.09 1kxmA1 ARG 31 HB3 0.04 0.13 0.12 -0.04 1.80 2.05 1kxmA1 ARG 31 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.61 1kxmA1 ARG 31 HG3 0.05 -0.02 0.04 -0.04 1.67 1.70 1kxmA1 ARG 31 HD2 0.03 0.00 0.01 -0.04 3.22 3.23 1kxmA1 ARG 31 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1kxmA1 GLU 32 H 0.06 0.36 -0.26 -0.55 8.60 8.22 1kxmA1 GLU 32 HA 0.05 -0.00 0.38 -0.75 4.29 3.96 1kxmA1 GLU 32 HB2 0.01 0.07 0.16 -0.04 2.09 2.28 1kxmA1 GLU 32 HB3 0.02 0.07 0.25 -0.04 1.99 2.29 1kxmA1 GLU 32 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.25 1kxmA1 GLU 32 HG3 0.02 -0.05 -0.22 -0.04 2.34 2.05 1kxmA1 ASP 33 H 0.14 0.75 -0.08 -0.55 8.40 8.67 1kxmA1 ASP 33 HA 0.12 0.03 0.59 -0.75 4.63 4.62 1kxmA1 ASP 33 HB2 0.38 0.09 0.20 -0.04 2.71 3.34 1kxmA1 ASP 33 HB3 0.41 -0.15 0.19 -0.04 2.70 3.11 1kxmA1 ASP 34 H 0.10 0.45 -0.05 -0.55 8.40 8.35 1kxmA1 ASP 34 HA 0.11 0.13 0.22 -0.75 4.63 4.34 1kxmA1 ASP 34 HB2 0.17 0.01 0.07 -0.04 2.71 2.92 1kxmA1 ASP 34 HB3 0.11 0.26 0.04 -0.04 2.70 3.07 1kxmA1 GLU 35 H -0.03 0.05 -0.29 -0.55 8.60 7.79 1kxmA1 GLU 35 HA -1.26 0.15 0.44 -0.75 4.29 2.87 1kxmA1 GLU 35 HB2 -0.16 -0.02 -0.09 -0.04 2.09 1.77 1kxmA1 GLU 35 HB3 -0.42 0.02 0.05 -0.04 1.99 1.59 1kxmA1 GLU 35 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1kxmA1 GLU 35 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 1kxmA1 TYR 36 H 0.04 0.25 -0.25 -0.55 8.29 7.79 1kxmA1 TYR 36 HA -0.19 -0.03 0.21 -0.75 4.56 3.81 1kxmA1 TYR 36 HB2 -0.30 0.04 0.06 -0.04 3.06 2.81 1kxmA1 TYR 36 HB3 -0.48 0.04 -0.03 -0.04 2.98 2.47 1kxmA1 TYR 36 HD2 -0.36 0.07 -0.28 -0.04 7.15 6.53 1kxmA1 TYR 36 HE2 -0.17 0.00 -0.05 -0.04 6.85 6.59 1kxmA1 ASP 37 H -0.75 0.10 0.15 -0.55 8.40 7.35 1kxmA1 ASP 37 HA -0.41 0.00 0.37 -0.75 4.63 3.84 1kxmA1 ASP 37 HB2 -1.41 -0.05 -0.15 -0.04 2.71 1.06 1kxmA1 ASP 37 HB3 -0.29 0.12 0.05 -0.04 2.70 2.54 1kxmA1 ASN 38 H -0.18 0.04 0.02 -0.55 8.53 7.87 1kxmA1 ASN 38 HA 0.01 -0.00 0.32 -0.75 4.76 4.33 1kxmA1 ASN 38 HB2 -0.02 -0.11 -0.22 -0.04 2.88 2.49 1kxmA1 ASN 38 HB3 0.03 0.11 0.21 -0.04 2.79 3.10 1kxmA1 ASN 38 HD21 0.07 -0.03 0.03 -0.04 7.03 7.05 1kxmA1 ASN 38 HD22 0.09 0.07 0.10 -0.04 7.74 7.95 1kxmA1 TYR 39 H -0.22 0.43 -0.46 -0.55 8.29 7.49 1kxmA1 TYR 39 HA 0.02 0.32 0.32 -0.75 4.56 4.46 1kxmA1 TYR 39 HB2 0.00 0.23 -0.08 -0.04 3.06 3.17 1kxmA1 TYR 39 HB3 0.02 -0.03 0.21 -0.04 2.98 3.13 1kxmA1 TYR 39 HD2 0.01 0.04 -0.18 -0.04 7.15 6.98 1kxmA1 TYR 39 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.72 1kxmA1 ILE 40 H -0.02 0.35 -0.35 -0.55 8.25 7.69 1kxmA1 ILE 40 HA 0.06 0.06 0.69 -0.75 4.18 4.24 1kxmA1 ILE 40 HB -0.01 0.02 0.13 -0.04 1.89 1.99 1kxmA1 ILE 40 HG12 0.03 -0.07 -0.12 -0.04 1.49 1.29 1kxmA1 ILE 40 HG13 0.02 0.19 -0.06 -0.04 1.21 1.31 1kxmA1 ILE 40 HG23 0.04 -0.03 -0.09 -0.04 0.93 0.81 1kxmA1 ILE 40 HD13 -0.00 -0.06 -0.02 -0.04 0.88 0.75 1kxmA1 GLY 41 H 0.02 0.40 -0.12 -0.55 8.43 8.18 1kxmA1 GLY 41 HA2 0.09 0.08 0.31 -0.51 4.01 3.97 1kxmA1 GLY 41 HA3 0.07 0.21 0.75 -0.51 4.01 4.53 1kxmA1 TYR 42 H 0.14 0.28 0.13 -0.55 8.29 8.29 1kxmA1 TYR 42 HA -0.15 0.07 0.50 -0.75 4.56 4.23 1kxmA1 TYR 42 HB2 -0.66 0.09 0.08 -0.04 3.06 2.52 1kxmA1 TYR 42 HB3 -0.88 -0.04 0.06 -0.04 2.98 2.09 1kxmA1 TYR 42 HD2 -0.28 0.05 0.01 -0.04 7.15 6.89 1kxmA1 TYR 42 HE2 -0.25 -0.01 -0.01 -0.04 6.85 6.55 1kxmA1 GLY 43 H -0.00 0.21 -0.31 -0.55 8.43 7.77 1kxmA1 GLY 43 HA2 -0.08 0.00 0.32 -0.51 4.01 3.75 1kxmA1 GLY 43 HA3 -0.01 0.18 0.27 -0.51 4.01 3.94 1kxmA1 PRO 44 HA 0.05 0.08 0.38 -0.51 4.44 4.44 1kxmA1 PRO 44 HB2 0.07 -0.02 -0.02 -0.04 2.28 2.27 1kxmA1 PRO 44 HB3 0.05 0.11 -0.23 -0.04 2.02 1.91 1kxmA1 PRO 44 HG2 0.04 0.09 0.07 -0.04 2.03 2.20 1kxmA1 PRO 44 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 1kxmA1 PRO 44 HD2 0.04 0.27 -0.21 -0.04 3.68 3.75 1kxmA1 PRO 44 HD3 0.03 0.15 0.06 -0.04 3.65 3.85 1kxmA1 VAL 45 H 0.05 0.21 -0.25 -0.55 8.24 7.71 1kxmA1 VAL 45 HA 0.06 0.06 0.40 -0.75 4.13 3.89 1kxmA1 VAL 45 HB 0.12 0.02 0.05 -0.04 2.12 2.27 1kxmA1 VAL 45 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.86 1kxmA1 VAL 45 HG23 0.04 0.00 -0.02 -0.04 0.95 0.93 1kxmA1 LEU 46 H -0.05 0.59 -0.17 -0.55 8.37 8.19 1kxmA1 LEU 46 HA -0.03 -0.03 0.45 -0.75 4.35 3.99 1kxmA1 LEU 46 HB2 -0.09 0.20 0.12 -0.04 1.64 1.83 1kxmA1 LEU 46 HB3 -0.05 -0.02 -0.23 -0.04 1.64 1.30 1kxmA1 LEU 46 HG -0.38 0.15 0.01 -0.04 1.64 1.38 1kxmA1 LEU 46 HD13 -0.40 -0.02 -0.05 -0.04 0.93 0.41 1kxmA1 LEU 46 HD23 -0.12 -0.04 -0.01 -0.04 0.89 0.68 1kxmA1 VAL 47 H 0.05 0.50 -0.13 -0.55 8.24 8.11 1kxmA1 VAL 47 HA 0.23 0.01 0.56 -0.75 4.13 4.18 1kxmA1 VAL 47 HB 0.09 0.15 0.15 -0.04 2.12 2.47 1kxmA1 VAL 47 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.90 1kxmA1 VAL 47 HG23 0.04 0.07 -0.01 -0.04 0.95 1.01 1kxmA1 ARG 48 H 0.11 0.55 -0.11 -0.55 8.46 8.46 1kxmA1 ARG 48 HA 0.38 0.02 0.37 -0.75 4.34 4.36 1kxmA1 ARG 48 HB2 0.13 0.07 0.06 -0.04 1.90 2.11 1kxmA1 ARG 48 HB3 0.03 0.04 0.13 -0.04 1.80 1.95 1kxmA1 ARG 48 HG2 -0.33 -0.04 -0.16 -0.04 1.67 1.10 1kxmA1 ARG 48 HG3 0.15 -0.02 0.00 -0.04 1.67 1.76 1kxmA1 ARG 48 HD2 0.09 0.01 -0.05 -0.04 3.22 3.22 1kxmA1 ARG 48 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 1kxmA1 LEU 49 H 0.02 0.76 -0.09 -0.55 8.37 8.51 1kxmA1 LEU 49 HA -0.17 -0.03 0.40 -0.75 4.35 3.80 1kxmA1 LEU 49 HB2 -0.13 -0.04 0.12 -0.04 1.64 1.55 1kxmA1 LEU 49 HB3 -0.05 0.12 0.16 -0.04 1.64 1.82 1kxmA1 LEU 49 HG -0.30 0.01 -0.26 -0.04 1.64 1.04 1kxmA1 LEU 49 HD13 -0.92 -0.02 -0.02 -0.04 0.93 -0.08 1kxmA1 LEU 49 HD23 -0.18 -0.02 -0.14 -0.04 0.89 0.50 1kxmA1 ALA 50 H 0.14 0.61 -0.24 -0.55 8.40 8.37 1kxmA1 ALA 50 HA 0.11 -0.05 0.24 -0.75 4.34 3.89 1kxmA1 ALA 50 HB3 0.24 0.03 0.15 -0.04 1.41 1.79 1kxmA1 TRP 51 H 0.43 0.48 -0.30 -0.55 7.97 8.04 1kxmA1 TRP 51 HA 0.18 0.05 0.55 -0.75 4.62 4.64 1kxmA1 TRP 51 HB2 0.34 -0.03 0.06 -0.04 3.23 3.55 1kxmA1 TRP 51 HB3 0.26 0.17 0.16 -0.04 3.23 3.78 1kxmA1 TRP 51 HD1 0.18 -0.01 0.03 -0.04 7.22 7.38 1kxmA1 TRP 51 HE1 0.37 -0.02 -0.06 -0.04 10.20 10.44 1kxmA1 TRP 51 HE3 0.25 0.01 -0.01 -0.04 7.59 7.80 1kxmA1 TRP 51 HZ2 0.12 -0.02 -0.04 -0.04 7.44 7.46 1kxmA1 TRP 51 HZ3 0.32 0.04 -0.01 -0.04 7.13 7.44 1kxmA1 TRP 51 HH2 0.16 0.01 -0.01 -0.04 7.19 7.31 1kxmA1 HIS 52 H -0.00 0.78 0.03 -0.55 8.41 8.67 1kxmA1 HIS 52 HA -0.83 0.01 0.26 -0.75 4.63 3.32 1kxmA1 HIS 52 HB2 -0.21 0.07 0.08 -0.04 3.26 3.17 1kxmA1 HIS 52 HB3 -0.20 -0.06 -0.08 -0.04 3.20 2.82 1kxmA1 HIS 52 HD2 -1.67 -0.06 -0.10 -0.04 6.97 5.10 1kxmA1 HIS 52 HE1 0.04 0.28 0.05 -0.04 7.75 8.08 1kxmA1 ILE 53 H -0.02 0.58 -0.35 -0.55 8.25 7.91 1kxmA1 ILE 53 HA 0.02 0.05 0.49 -0.75 4.18 3.99 1kxmA1 ILE 53 HB 0.13 -0.12 0.01 -0.04 1.89 1.86 1kxmA1 ILE 53 HG12 0.04 -0.08 -0.12 -0.04 1.49 1.29 1kxmA1 ILE 53 HG13 0.06 0.24 0.06 -0.04 1.21 1.53 1kxmA1 ILE 53 HG23 -0.32 -0.02 -0.07 -0.04 0.93 0.49 1kxmA1 ILE 53 HD13 0.19 -0.03 -0.13 -0.04 0.88 0.86 1kxmA1 SER 54 H 0.06 0.39 -0.34 -0.55 8.46 8.02 1kxmA1 SER 54 HA 0.08 -0.05 0.64 -0.75 4.49 4.41 1kxmA1 SER 54 HB2 0.19 0.08 0.07 -0.04 3.95 4.25 1kxmA1 SER 54 HB3 0.07 0.20 0.04 -0.04 3.93 4.20 1kxmA1 GLY 55 H -0.12 0.52 -0.07 -0.55 8.43 8.22 1kxmA1 GLY 55 HA2 0.19 0.06 0.33 -0.51 4.01 4.09 1kxmA1 GLY 55 HA3 -0.45 0.01 0.29 -0.51 4.01 3.34 1kxmA1 THR 56 H 0.03 0.14 -0.67 -0.55 8.28 7.24 1kxmA1 THR 56 HA 0.01 0.11 0.49 -0.75 4.39 4.25 1kxmA1 THR 56 HB 0.06 -0.04 0.06 -0.04 4.32 4.36 1kxmA1 THR 56 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1kxmA1 TRP 57 H 0.28 0.30 -0.28 -0.55 7.97 7.73 1kxmA1 TRP 57 HA 0.02 0.17 0.30 -0.75 4.62 4.35 1kxmA1 TRP 57 HB2 0.04 0.02 0.13 -0.04 3.23 3.39 1kxmA1 TRP 57 HB3 0.02 0.00 0.04 -0.04 3.23 3.26 1kxmA1 TRP 57 HD1 0.04 0.18 -0.38 -0.04 7.22 7.02 1kxmA1 TRP 57 HE1 -0.00 0.01 -0.08 -0.04 10.20 10.09 1kxmA1 TRP 57 HE3 0.01 0.01 -0.03 -0.04 7.59 7.55 1kxmA1 TRP 57 HZ2 -0.04 0.04 -0.01 -0.04 7.44 7.39 1kxmA1 TRP 57 HZ3 -0.01 0.08 -0.40 -0.04 7.13 6.76 1kxmA1 TRP 57 HH2 -0.04 -0.01 -0.04 -0.04 7.19 7.06 1kxmA1 ASP 58 H -0.49 0.56 0.18 -0.55 8.40 8.10 1kxmA1 ASP 58 HA -0.52 0.29 0.89 -0.75 4.63 4.54 1kxmA1 ASP 58 HB2 -0.16 0.18 -0.04 -0.04 2.71 2.65 1kxmA1 ASP 58 HB3 -0.20 -0.16 0.19 -0.04 2.70 2.49 1kxmA1 LYS 59 H -1.03 0.64 0.24 -0.55 8.42 7.70 1kxmA1 LYS 59 HA -1.58 0.07 0.31 -0.75 4.32 2.36 1kxmA1 LYS 59 HB2 -0.41 -0.02 0.08 -0.04 1.87 1.47 1kxmA1 LYS 59 HB3 -0.96 0.08 0.05 -0.04 1.79 0.92 1kxmA1 LYS 59 HG2 -0.83 0.01 0.14 -0.04 1.46 0.74 1kxmA1 LYS 59 HG3 -0.95 -0.03 -0.25 -0.04 1.46 0.19 1kxmA1 LYS 59 HD2 -0.23 -0.06 -0.01 -0.04 1.69 1.34 1kxmA1 LYS 59 HD3 -0.23 0.04 0.04 -0.04 1.68 1.49 1kxmA1 LYS 59 HE2 -0.30 -0.01 -0.07 -0.04 2.99 2.57 1kxmA1 LYS 59 HE3 -0.40 -0.08 -0.04 -0.04 2.99 2.43 1kxmA1 HIS 60 H -0.46 0.02 -0.36 -0.55 8.41 7.07 1kxmA1 HIS 60 HA -0.14 0.13 0.46 -0.75 4.63 4.33 1kxmA1 HIS 60 HB2 -0.15 -0.03 0.03 -0.04 3.26 3.07 1kxmA1 HIS 60 HB3 -0.10 0.01 0.03 -0.04 3.20 3.10 1kxmA1 HIS 60 HD2 -0.08 0.02 0.00 -0.04 6.97 6.86 1kxmA1 HIS 60 HE1 -0.13 0.01 -0.00 -0.04 7.75 7.58 1kxmA1 ASP 61 H -0.15 0.12 -0.04 -0.55 8.40 7.78 1kxmA1 ASP 61 HA -0.03 0.35 1.02 -0.75 4.63 5.21 1kxmA1 ASP 61 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 1kxmA1 ASP 61 HB3 -0.02 0.02 -0.11 -0.04 2.70 2.54 1kxmA1 ASN 62 H -0.18 0.26 0.10 -0.55 8.53 8.16 1kxmA1 ASN 62 HA 0.17 0.06 0.33 -0.75 4.76 4.56 1kxmA1 ASN 62 HB2 0.09 0.03 -0.07 -0.04 2.88 2.89 1kxmA1 ASN 62 HB3 -0.01 0.04 0.19 -0.04 2.79 2.97 1kxmA1 ASN 62 HD21 -0.01 0.18 0.16 -0.04 7.03 7.32 1kxmA1 ASN 62 HD22 -0.13 0.72 0.12 -0.04 7.74 8.41 1kxmA1 THR 63 H -0.05 -0.08 -0.16 -0.55 8.28 7.44 1kxmA1 THR 63 HA 0.12 0.17 0.77 -0.75 4.39 4.70 1kxmA1 THR 63 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 1kxmA1 THR 63 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1kxmA1 GLY 64 H 0.15 0.12 0.13 -0.55 8.43 8.28 1kxmA1 GLY 64 HA2 0.15 0.00 0.27 -0.51 4.01 3.93 1kxmA1 GLY 64 HA3 0.16 0.20 0.10 -0.51 4.01 3.96 1kxmA1 GLY 65 H 0.22 -0.00 -0.09 -0.55 8.43 8.00 1kxmA1 GLY 65 HA2 0.16 0.20 0.45 -0.51 4.01 4.31 1kxmA1 GLY 65 HA3 0.17 0.21 0.60 -0.51 4.01 4.48 1kxmA1 SER 66 H 0.01 0.35 0.17 -0.55 8.46 8.44 1kxmA1 SER 66 HA 0.12 0.10 0.24 -0.75 4.49 4.19 1kxmA1 SER 66 HB2 0.09 -0.10 0.04 -0.04 3.95 3.95 1kxmA1 SER 66 HB3 0.06 0.04 0.05 -0.04 3.93 4.04 1kxmA1 TYR 67 H 0.11 0.23 -0.33 -0.55 8.29 7.74 1kxmA1 TYR 67 HA -0.09 -0.04 0.18 -0.75 4.56 3.86 1kxmA1 TYR 67 HB2 -0.15 0.10 -0.04 -0.04 3.06 2.92 1kxmA1 TYR 67 HB3 -0.31 0.08 0.00 -0.04 2.98 2.70 1kxmA1 TYR 67 HD2 -0.45 0.02 -0.16 -0.04 7.15 6.52 1kxmA1 TYR 67 HE2 -0.11 0.07 -0.22 -0.04 6.85 6.55 1kxmA1 GLY 68 H 0.09 0.27 -0.28 -0.55 8.43 7.96 1kxmA1 GLY 68 HA2 -0.06 0.33 0.27 -0.51 4.01 4.04 1kxmA1 GLY 68 HA3 0.09 0.06 0.23 -0.51 4.01 3.87 1kxmA1 GLY 69 H 0.10 0.45 -0.40 -0.55 8.43 8.03 1kxmA1 GLY 69 HA2 0.30 0.09 0.22 -0.51 4.01 4.11 1kxmA1 GLY 69 HA3 0.10 -0.14 0.36 -0.51 4.01 3.81 1kxmA1 THR 70 H 0.22 0.21 -0.19 -0.55 8.28 7.98 1kxmA1 THR 70 HA 0.33 0.18 0.29 -0.75 4.39 4.44 1kxmA1 THR 70 HB 0.26 -0.06 0.06 -0.04 4.32 4.54 1kxmA1 THR 70 HG23 0.23 0.03 -0.31 -0.04 1.22 1.14 1kxmA1 TYR 71 H 0.35 0.09 -0.36 -0.55 8.29 7.82 1kxmA1 TYR 71 HA 0.05 0.07 0.35 -0.75 4.56 4.27 1kxmA1 TYR 71 HB2 -0.04 0.05 -0.03 -0.04 3.06 3.00 1kxmA1 TYR 71 HB3 -0.17 -0.02 -0.09 -0.04 2.98 2.66 1kxmA1 TYR 71 HD2 -0.21 0.02 -0.22 -0.04 7.15 6.70 1kxmA1 TYR 71 HE2 -0.04 0.02 -0.08 -0.04 6.85 6.71 1kxmA1 ARG 72 H 0.21 0.30 -0.42 -0.55 8.46 8.00 1kxmA1 ARG 72 HA -0.15 0.06 0.41 -0.75 4.34 3.92 1kxmA1 ARG 72 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 1kxmA1 ARG 72 HB3 0.31 -0.02 0.08 -0.04 1.80 2.12 1kxmA1 ARG 72 HG2 -0.44 0.11 0.06 -0.04 1.67 1.36 1kxmA1 ARG 72 HG3 -1.24 -0.07 -0.23 -0.04 1.67 0.09 1kxmA1 ARG 72 HD2 -0.08 -0.05 0.02 -0.04 3.22 3.08 1kxmA1 ARG 72 HD3 -0.02 0.03 0.11 -0.04 3.22 3.29 1kxmA1 PHE 73 H -0.03 0.50 -0.39 -0.55 8.34 7.87 1kxmA1 PHE 73 HA -0.08 0.14 0.82 -0.75 4.62 4.75 1kxmA1 PHE 73 HB2 -0.08 0.11 0.16 -0.04 3.15 3.30 1kxmA1 PHE 73 HB3 -0.12 -0.10 0.12 -0.04 3.06 2.91 1kxmA1 PHE 73 HD2 0.02 0.04 0.06 -0.04 7.28 7.36 1kxmA1 PHE 73 HE2 0.05 0.15 -0.04 -0.04 7.38 7.49 1kxmA1 PHE 73 HZ 0.05 0.03 -0.01 -0.04 7.32 7.35 1kxmA1 LYS 74 H -0.30 0.16 0.16 -0.55 8.42 7.88 1kxmA1 LYS 74 HA -3.58 0.10 0.11 -0.75 4.32 0.19 1kxmA1 LYS 74 HB2 -0.52 0.04 0.00 -0.04 1.87 1.35 1kxmA1 LYS 74 HB3 -0.50 0.05 0.10 -0.04 1.79 1.41 1kxmA1 LYS 74 HG2 -0.13 0.03 0.07 -0.04 1.46 1.39 1kxmA1 LYS 74 HG3 -0.23 -0.16 0.09 -0.04 1.46 1.12 1kxmA1 LYS 75 H -0.24 0.07 -0.19 -0.55 8.42 7.50 1kxmA1 LYS 75 HA -0.15 0.06 0.36 -0.75 4.32 3.84 1kxmA1 LYS 75 HB2 -0.10 -0.04 0.07 -0.04 1.87 1.76 1kxmA1 LYS 75 HB3 -0.07 0.07 -0.00 -0.04 1.79 1.75 1kxmA1 LYS 75 HG2 -0.06 -0.03 -0.00 -0.04 1.46 1.33 1kxmA1 LYS 75 HG3 -0.06 -0.02 0.00 -0.04 1.46 1.34 1kxmA1 LYS 75 HD2 -0.03 0.12 -0.16 -0.04 1.69 1.58 1kxmA1 LYS 75 HD3 -0.03 -0.07 -0.04 -0.04 1.68 1.49 1kxmA1 LYS 75 HE2 -0.05 -0.08 -0.05 -0.04 2.99 2.76 1kxmA1 LYS 75 HE3 -0.04 0.01 -0.16 -0.04 2.99 2.76 1kxmA1 GLU 76 H -0.11 0.16 -0.15 -0.55 8.60 7.95 1kxmA1 GLU 76 HA -0.01 0.05 0.45 -0.75 4.29 4.03 1kxmA1 GLU 76 HB2 0.05 0.04 -0.03 -0.04 2.09 2.11 1kxmA1 GLU 76 HB3 0.00 0.17 0.07 -0.04 1.99 2.20 1kxmA1 GLU 76 HG2 0.21 -0.01 -0.24 -0.04 2.34 2.27 1kxmA1 GLU 76 HG3 0.12 -0.02 -0.04 -0.04 2.34 2.36 1kxmA1 PHE 77 H -0.42 0.54 -0.10 -0.55 8.34 7.81 1kxmA1 PHE 77 HA -0.52 0.03 0.30 -0.75 4.62 3.67 1kxmA1 PHE 77 HB2 -0.61 -0.13 0.04 -0.04 3.15 2.41 1kxmA1 PHE 77 HB3 -1.01 0.34 0.04 -0.04 3.06 2.40 1kxmA1 PHE 77 HD2 -0.33 0.11 -0.41 -0.04 7.28 6.61 1kxmA1 PHE 77 HE2 -0.14 0.05 -0.06 -0.04 7.38 7.19 1kxmA1 PHE 77 HZ -0.09 -0.03 -0.02 -0.04 7.32 7.14 1kxmA1 ASN 78 H -0.21 0.67 -0.38 -0.55 8.53 8.07 1kxmA1 ASN 78 HA 0.12 0.07 0.62 -0.75 4.76 4.82 1kxmA1 ASN 78 HB2 -0.10 0.13 0.06 -0.04 2.88 2.93 1kxmA1 ASN 78 HB3 0.01 -0.10 0.11 -0.04 2.79 2.77 1kxmA1 ASN 78 HD21 0.18 -0.08 -0.03 -0.04 7.03 7.06 1kxmA1 ASN 78 HD22 -0.14 -0.03 -0.09 -0.04 7.74 7.43 1kxmA1 ASP 79 H 0.01 0.39 -0.40 -0.55 8.40 7.85 1kxmA1 ASP 79 HA 0.02 0.02 0.60 -0.75 4.63 4.52 1kxmA1 ASP 79 HB2 0.03 0.14 0.19 -0.04 2.71 3.04 1kxmA1 ASP 79 HB3 0.08 -0.01 0.08 -0.04 2.70 2.80 1kxmA1 PRO 80 HA 0.06 0.11 0.44 -0.51 4.44 4.54 1kxmA1 PRO 80 HB2 0.04 -0.01 0.03 -0.04 2.28 2.31 1kxmA1 PRO 80 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1kxmA1 PRO 80 HG2 0.03 0.00 0.12 -0.04 2.03 2.13 1kxmA1 PRO 80 HG3 0.03 0.09 0.15 -0.04 2.03 2.25 1kxmA1 PRO 80 HD2 0.03 -0.03 0.26 -0.04 3.68 3.90 1kxmA1 PRO 80 HD3 0.02 0.25 0.34 -0.04 3.65 4.22 1kxmA1 SER 81 H 0.05 0.05 -0.21 -0.55 8.46 7.80 1kxmA1 SER 81 HA 0.11 0.09 0.40 -0.75 4.49 4.34 1kxmA1 SER 81 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.83 1kxmA1 SER 81 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 1kxmA1 ASN 82 H 0.12 0.54 -0.60 -0.55 8.53 8.05 1kxmA1 ASN 82 HA 0.25 0.15 0.71 -0.75 4.76 5.11 1kxmA1 ASN 82 HB2 0.19 0.28 0.04 -0.04 2.88 3.34 1kxmA1 ASN 82 HB3 0.28 -0.17 0.15 -0.04 2.79 3.02 1kxmA1 ASN 82 HD21 0.22 -0.07 -0.09 -0.04 7.03 7.05 1kxmA1 ASN 82 HD22 0.28 0.35 0.02 -0.04 7.74 8.35 1kxmA1 ALA 83 H 0.11 0.49 -0.26 -0.55 8.40 8.20 1kxmA1 ALA 83 HA 0.08 -0.03 0.48 -0.75 4.34 4.11 1kxmA1 ALA 83 HB3 0.07 0.05 0.19 -0.04 1.41 1.67 1kxmA1 GLY 84 H 0.05 0.10 0.22 -0.55 8.43 8.25 1kxmA1 GLY 84 HA2 0.00 -0.03 0.39 -0.51 4.01 3.86 1kxmA1 GLY 84 HA3 -0.01 0.22 0.76 -0.51 4.01 4.47 1kxmA1 LEU 85 H 0.07 0.67 -0.21 -0.55 8.37 8.36 1kxmA1 LEU 85 HA 0.02 0.04 0.38 -0.75 4.35 4.04 1kxmA1 LEU 85 HB2 0.14 0.29 0.13 -0.04 1.64 2.15 1kxmA1 LEU 85 HB3 -0.09 -0.08 0.06 -0.04 1.64 1.49 1kxmA1 LEU 85 HG -0.02 0.11 -0.15 -0.04 1.64 1.54 1kxmA1 LEU 85 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.70 1kxmA1 LEU 85 HD23 -0.10 -0.03 -0.12 -0.04 0.89 0.60 1kxmA1 GLN 86 H 0.10 0.12 -0.17 -0.55 8.47 7.97 1kxmA1 GLN 86 HA 0.14 0.10 0.46 -0.75 4.36 4.30 1kxmA1 GLN 86 HB2 0.03 -0.04 -0.00 -0.04 2.15 2.11 1kxmA1 GLN 86 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 1kxmA1 GLN 86 HG2 -0.10 0.03 -0.00 -0.04 2.40 2.28 1kxmA1 GLN 86 HG3 -0.05 0.09 0.03 -0.04 2.39 2.42 1kxmA1 GLN 86 HE21 0.06 -0.01 0.02 -0.04 6.97 7.00 1kxmA1 GLN 86 HE22 0.04 0.04 -0.02 -0.04 7.69 7.71 1kxmA1 ASN 87 H 0.09 0.36 -0.40 -0.55 8.53 8.04 1kxmA1 ASN 87 HA 0.13 0.05 0.43 -0.75 4.76 4.61 1kxmA1 ASN 87 HB2 0.11 0.12 0.07 -0.04 2.88 3.13 1kxmA1 ASN 87 HB3 0.08 -0.04 0.01 -0.04 2.79 2.80 1kxmA1 ASN 87 HD21 0.07 -0.09 0.07 -0.04 7.03 7.03 1kxmA1 ASN 87 HD22 0.09 0.45 0.21 -0.04 7.74 8.45 1kxmA1 GLY 88 H 0.08 0.33 -0.21 -0.55 8.43 8.08 1kxmA1 GLY 88 HA2 0.03 0.06 0.43 -0.51 4.01 4.02 1kxmA1 GLY 88 HA3 0.02 0.09 0.21 -0.51 4.01 3.82 1kxmA1 PHE 89 H 0.22 0.40 -0.14 -0.55 8.34 8.27 1kxmA1 PHE 89 HA 0.11 0.04 0.38 -0.75 4.62 4.39 1kxmA1 PHE 89 HB2 0.24 0.03 0.05 -0.04 3.15 3.43 1kxmA1 PHE 89 HB3 0.06 0.09 0.11 -0.04 3.06 3.28 1kxmA1 PHE 89 HD2 0.09 0.00 -0.17 -0.04 7.28 7.16 1kxmA1 PHE 89 HE2 0.31 -0.03 -0.08 -0.04 7.38 7.55 1kxmA1 PHE 89 HZ 0.12 0.01 -0.02 -0.04 7.32 7.39 1kxmA1 LYS 90 H 0.18 0.58 -0.15 -0.55 8.42 8.47 1kxmA1 LYS 90 HA 0.04 0.02 0.37 -0.75 4.32 4.00 1kxmA1 LYS 90 HB2 0.07 0.06 0.14 -0.04 1.87 2.10 1kxmA1 LYS 90 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 1kxmA1 LYS 90 HG2 0.09 -0.04 0.01 -0.04 1.46 1.49 1kxmA1 LYS 90 HG3 0.11 0.25 0.05 -0.04 1.46 1.83 1kxmA1 LYS 90 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 1kxmA1 LYS 90 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 1kxmA1 LYS 90 HE2 0.07 -0.05 -0.07 -0.04 2.99 2.90 1kxmA1 LYS 90 HE3 0.10 0.02 -0.03 -0.04 2.99 3.04 1kxmA1 PHE 91 H 0.04 0.51 -0.26 -0.55 8.34 8.07 1kxmA1 PHE 91 HA -0.40 -0.01 0.47 -0.75 4.62 3.93 1kxmA1 PHE 91 HB2 -0.76 0.01 0.16 -0.04 3.15 2.52 1kxmA1 PHE 91 HB3 -0.27 0.28 0.17 -0.04 3.06 3.21 1kxmA1 PHE 91 HD2 -0.97 0.01 -0.11 -0.04 7.28 6.16 1kxmA1 PHE 91 HE2 -0.22 0.02 -0.09 -0.04 7.38 7.05 1kxmA1 PHE 91 HZ -0.14 0.03 -0.16 -0.04 7.32 7.01 1kxmA1 LEU 92 H -0.02 0.42 -0.26 -0.55 8.37 7.97 1kxmA1 LEU 92 HA -0.15 0.06 0.37 -0.75 4.35 3.87 1kxmA1 LEU 92 HB2 -0.11 0.07 0.04 -0.04 1.64 1.60 1kxmA1 LEU 92 HB3 -0.12 -0.09 0.06 -0.04 1.64 1.45 1kxmA1 LEU 92 HG 0.16 0.14 0.01 -0.04 1.64 1.91 1kxmA1 LEU 92 HD13 0.14 -0.02 -0.12 -0.04 0.93 0.89 1kxmA1 LEU 92 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 1kxmA1 GLU 93 H -0.21 0.35 -0.56 -0.55 8.60 7.63 1kxmA1 GLU 93 HA -0.20 -0.02 0.37 -0.75 4.29 3.69 1kxmA1 GLU 93 HB2 -0.17 0.08 0.15 -0.04 2.09 2.10 1kxmA1 GLU 93 HB3 -0.13 0.14 0.14 -0.04 1.99 2.10 1kxmA1 GLU 93 HG2 -0.07 -0.02 -0.08 -0.04 2.34 2.13 1kxmA1 GLU 93 HG3 -0.09 -0.07 0.02 -0.04 2.34 2.16 1kxmA1 PRO 94 HA -0.13 0.03 0.45 -0.51 4.44 4.28 1kxmA1 PRO 94 HB2 -0.18 0.02 -0.05 -0.04 2.28 2.03 1kxmA1 PRO 94 HB3 -0.15 -0.01 0.09 -0.04 2.02 1.91 1kxmA1 PRO 94 HG2 -0.35 0.10 0.03 -0.04 2.03 1.77 1kxmA1 PRO 94 HG3 -0.26 -0.00 0.07 -0.04 2.03 1.79 1kxmA1 PRO 94 HD2 -0.27 0.32 -0.17 -0.04 3.68 3.52 1kxmA1 PRO 94 HD3 -0.18 0.09 0.12 -0.04 3.65 3.64 1kxmA1 ILE 95 H -0.19 0.29 -0.55 -0.55 8.25 7.25 1kxmA1 ILE 95 HA -0.04 0.03 0.46 -0.75 4.18 3.88 1kxmA1 ILE 95 HB -0.14 0.23 0.14 -0.04 1.89 2.08 1kxmA1 ILE 95 HG12 -0.30 0.13 0.05 -0.04 1.49 1.33 1kxmA1 ILE 95 HG13 -0.15 -0.04 -0.02 -0.04 1.21 0.95 1kxmA1 ILE 95 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.70 1kxmA1 ILE 95 HD13 -0.18 -0.03 -0.18 -0.04 0.88 0.45 1kxmA1 HIS 96 H -0.06 0.58 0.00 -0.55 8.41 8.39 1kxmA1 HIS 96 HA -0.19 0.10 0.35 -0.75 4.63 4.14 1kxmA1 HIS 96 HB2 -0.21 0.05 0.08 -0.04 3.26 3.15 1kxmA1 HIS 96 HB3 -0.16 0.02 0.01 -0.04 3.20 3.02 1kxmA1 HIS 96 HD2 -0.25 0.13 0.05 -0.04 6.97 6.86 1kxmA1 HIS 96 HE1 -0.15 -0.15 -0.06 -0.04 7.75 7.35 1kxmA1 LYS 97 H -0.07 0.50 -0.15 -0.55 8.42 8.15 1kxmA1 LYS 97 HA -0.13 0.03 0.42 -0.75 4.32 3.88 1kxmA1 LYS 97 HB2 -0.11 0.05 0.07 -0.04 1.87 1.84 1kxmA1 LYS 97 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.62 1kxmA1 LYS 97 HG2 -0.09 0.32 0.11 -0.04 1.46 1.75 1kxmA1 LYS 97 HG3 -0.09 -0.08 -0.08 -0.04 1.46 1.17 1kxmA1 LYS 97 HD2 -0.07 -0.04 -0.02 -0.04 1.69 1.52 1kxmA1 LYS 97 HD3 -0.11 0.00 -0.02 -0.04 1.68 1.51 1kxmA1 LYS 97 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1kxmA1 LYS 97 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.82 1kxmA1 GLU 98 H -0.15 0.49 -0.27 -0.55 8.60 8.13 1kxmA1 GLU 98 HA -0.27 0.02 0.60 -0.75 4.29 3.89 1kxmA1 GLU 98 HB2 -0.27 -0.02 0.13 -0.04 2.09 1.89 1kxmA1 GLU 98 HB3 -0.37 0.09 0.11 -0.04 1.99 1.78 1kxmA1 GLU 98 HG2 -1.51 -0.02 -0.12 -0.04 2.34 0.65 1kxmA1 GLU 98 HG3 -0.47 -0.05 0.10 -0.04 2.34 1.89 1kxmA1 PHE 99 H -0.11 0.34 -0.52 -0.55 8.34 7.50 1kxmA1 PHE 99 HA -0.21 0.15 0.97 -0.75 4.62 4.77 1kxmA1 PHE 99 HB2 -0.52 0.08 0.17 -0.04 3.15 2.84 1kxmA1 PHE 99 HB3 -1.29 -0.17 0.12 -0.04 3.06 1.68 1kxmA1 PHE 99 HD2 0.13 0.10 0.01 -0.04 7.28 7.48 1kxmA1 PHE 99 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.27 1kxmA1 PHE 99 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 1kxmA1 PRO 100 HA -0.20 0.20 0.30 -0.51 4.44 4.23 1kxmA1 PRO 100 HB2 -0.04 -0.06 0.00 -0.04 2.28 2.15 1kxmA1 PRO 100 HB3 -0.12 0.05 0.10 -0.04 2.02 2.01 1kxmA1 PRO 100 HG2 0.08 -0.06 0.01 -0.04 2.03 2.02 1kxmA1 PRO 100 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 1kxmA1 PRO 100 HD2 0.09 0.02 0.06 -0.04 3.68 3.80 1kxmA1 PRO 100 HD3 -0.11 0.33 -0.45 -0.04 3.65 3.39 1kxmA1 TRP 101 H -0.24 0.06 -0.43 -0.55 7.97 6.81 1kxmA1 TRP 101 HA 0.04 0.08 0.40 -0.75 4.62 4.39 1kxmA1 TRP 101 HB2 0.03 -0.05 0.03 -0.04 3.23 3.19 1kxmA1 TRP 101 HB3 0.02 0.01 0.03 -0.04 3.23 3.25 1kxmA1 TRP 101 HD1 0.04 0.04 0.00 -0.04 7.22 7.26 1kxmA1 TRP 101 HE1 0.28 0.07 0.02 -0.04 10.20 10.54 1kxmA1 TRP 101 HE3 0.00 -0.04 -0.46 -0.04 7.59 7.05 1kxmA1 TRP 101 HZ2 -0.23 0.07 -0.03 -0.04 7.44 7.20 1kxmA1 TRP 101 HZ3 -0.54 -0.08 -0.10 -0.04 7.13 6.37 1kxmA1 TRP 101 HH2 -0.81 -0.04 -0.31 -0.04 7.19 5.99 1kxmA1 ILE 102 H -0.78 0.41 -0.20 -0.55 8.25 7.13 1kxmA1 ILE 102 HA 0.17 -0.03 0.72 -0.75 4.18 4.28 1kxmA1 ILE 102 HB -1.20 -0.06 0.05 -0.04 1.89 0.64 1kxmA1 ILE 102 HG12 -0.07 0.11 -0.11 -0.04 1.49 1.37 1kxmA1 ILE 102 HG13 0.28 -0.12 0.06 -0.04 1.21 1.39 1kxmA1 ILE 102 HG23 -0.48 0.13 0.02 -0.04 0.93 0.56 1kxmA1 ILE 102 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.65 1kxmA1 SER 103 H 0.14 0.04 0.22 -0.55 8.46 8.31 1kxmA1 SER 103 HA 0.04 0.16 0.51 -0.75 4.49 4.45 1kxmA1 SER 103 HB2 -0.05 -0.14 0.06 -0.04 3.95 3.77 1kxmA1 SER 103 HB3 0.03 0.14 0.25 -0.04 3.93 4.32 1kxmA1 SER 104 H -0.07 0.16 0.15 -0.55 8.46 8.16 1kxmA1 SER 104 HA -0.60 0.16 0.38 -0.75 4.49 3.68 1kxmA1 SER 104 HB2 -0.08 0.02 0.21 -0.04 3.95 4.06 1kxmA1 SER 104 HB3 -0.40 -0.00 0.07 -0.04 3.93 3.56 1kxmA1 GLY 105 H -0.13 0.16 -0.10 -0.55 8.43 7.81 1kxmA1 GLY 105 HA2 0.07 0.05 0.41 -0.51 4.01 4.03 1kxmA1 GLY 105 HA3 -0.03 0.29 0.21 -0.51 4.01 3.97 1kxmA1 ASP 106 H -0.02 0.07 -0.47 -0.55 8.40 7.43 1kxmA1 ASP 106 HA 0.38 0.13 0.36 -0.75 4.63 4.75 1kxmA1 ASP 106 HB2 0.19 0.06 0.06 -0.04 2.71 2.98 1kxmA1 ASP 106 HB3 0.61 0.02 -0.06 -0.04 2.70 3.23 1kxmA1 LEU 107 H -0.22 0.45 -0.33 -0.55 8.37 7.72 1kxmA1 LEU 107 HA -0.21 0.00 0.34 -0.75 4.35 3.73 1kxmA1 LEU 107 HB2 -0.56 0.11 0.03 -0.04 1.64 1.18 1kxmA1 LEU 107 HB3 -0.70 0.08 0.13 -0.04 1.64 1.11 1kxmA1 LEU 107 HG -0.24 -0.04 -0.20 -0.04 1.64 1.12 1kxmA1 LEU 107 HD13 -0.29 -0.02 -0.03 -0.04 0.93 0.55 1kxmA1 LEU 107 HD23 -0.67 0.03 -0.06 -0.04 0.89 0.15 1kxmA1 PHE 108 H -0.32 0.70 -0.07 -0.55 8.34 8.10 1kxmA1 PHE 108 HA -0.03 0.02 0.27 -0.75 4.62 4.13 1kxmA1 PHE 108 HB2 0.04 0.07 0.07 -0.04 3.15 3.29 1kxmA1 PHE 108 HB3 0.00 -0.01 -0.08 -0.04 3.06 2.93 1kxmA1 PHE 108 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.14 1kxmA1 PHE 108 HE2 0.12 -0.04 -0.11 -0.04 7.38 7.30 1kxmA1 PHE 108 HZ 0.62 0.01 -0.10 -0.04 7.32 7.81 1kxmA1 SER 109 H 0.21 0.55 -0.19 -0.55 8.46 8.48 1kxmA1 SER 109 HA 0.17 0.04 0.44 -0.75 4.49 4.39 1kxmA1 SER 109 HB2 0.27 -0.02 0.08 -0.04 3.95 4.24 1kxmA1 SER 109 HB3 0.18 0.03 0.13 -0.04 3.93 4.24 1kxmA1 LEU 110 H 0.10 0.64 -0.16 -0.55 8.37 8.40 1kxmA1 LEU 110 HA -0.54 -0.00 0.40 -0.75 4.35 3.45 1kxmA1 LEU 110 HB2 -0.84 0.09 0.09 -0.04 1.64 0.94 1kxmA1 LEU 110 HB3 -0.35 0.06 0.06 -0.04 1.64 1.37 1kxmA1 LEU 110 HG -0.49 -0.03 -0.17 -0.04 1.64 0.91 1kxmA1 LEU 110 HD13 -1.07 -0.02 0.00 -0.04 0.93 -0.21 1kxmA1 LEU 110 HD23 -0.68 -0.01 -0.08 -0.04 0.89 0.08 1kxmA1 GLY 111 H -0.04 0.63 -0.28 -0.55 8.43 8.20 1kxmA1 GLY 111 HA2 -0.11 -0.04 0.44 -0.51 4.01 3.79 1kxmA1 GLY 111 HA3 -0.01 0.09 0.27 -0.51 4.01 3.85 1kxmA1 GLY 112 H 0.10 0.42 -0.29 -0.55 8.43 8.11 1kxmA1 GLY 112 HA2 0.15 -0.03 0.16 -0.51 4.01 3.79 1kxmA1 GLY 112 HA3 0.30 0.09 0.29 -0.51 4.01 4.18 1kxmA1 VAL 113 H 0.14 0.49 -0.06 -0.55 8.24 8.25 1kxmA1 VAL 113 HA 0.28 0.03 0.40 -0.75 4.13 4.09 1kxmA1 VAL 113 HB 0.01 0.05 0.14 -0.04 2.12 2.29 1kxmA1 VAL 113 HG13 0.28 -0.03 -0.11 -0.04 0.97 1.07 1kxmA1 VAL 113 HG23 0.31 0.03 -0.03 -0.04 0.95 1.23 1kxmA1 THR 114 H -0.06 0.64 -0.20 -0.55 8.28 8.10 1kxmA1 THR 114 HA -0.13 -0.03 0.36 -0.75 4.39 3.83 1kxmA1 THR 114 HB -0.25 0.09 0.13 -0.04 4.32 4.24 1kxmA1 THR 114 HG23 -0.89 -0.03 -0.09 -0.04 1.22 0.16 1kxmA1 ALA 115 H -0.08 0.64 -0.09 -0.55 8.40 8.32 1kxmA1 ALA 115 HA -0.07 -0.05 0.42 -0.75 4.34 3.89 1kxmA1 ALA 115 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 1kxmA1 VAL 116 H -0.01 0.57 -0.24 -0.55 8.24 8.01 1kxmA1 VAL 116 HA -0.17 -0.03 0.27 -0.75 4.13 3.45 1kxmA1 VAL 116 HB -0.09 0.12 0.13 -0.04 2.12 2.23 1kxmA1 VAL 116 HG13 -0.81 -0.00 -0.17 -0.04 0.97 -0.06 1kxmA1 VAL 116 HG23 -0.24 0.03 0.00 -0.04 0.95 0.70 1kxmA1 GLN 117 H 0.01 0.63 -0.08 -0.55 8.47 8.48 1kxmA1 GLN 117 HA -0.05 0.15 0.23 -0.75 4.36 3.93 1kxmA1 GLN 117 HB2 0.26 0.05 0.09 -0.04 2.15 2.50 1kxmA1 GLN 117 HB3 0.15 -0.13 -0.06 -0.04 2.02 1.94 1kxmA1 GLN 117 HG2 0.02 0.16 -0.08 -0.04 2.40 2.46 1kxmA1 GLN 117 HG3 0.11 0.21 0.08 -0.04 2.39 2.75 1kxmA1 GLN 117 HE21 0.01 0.30 -0.07 -0.04 6.97 7.17 1kxmA1 GLN 117 HE22 0.19 -0.07 -0.15 -0.04 7.69 7.62 1kxmA1 GLU 118 H -0.00 0.74 -0.08 -0.55 8.60 8.71 1kxmA1 GLU 118 HA 0.06 -0.08 0.48 -0.75 4.29 4.00 1kxmA1 GLU 118 HB2 -0.04 0.10 0.10 -0.04 2.09 2.21 1kxmA1 GLU 118 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1kxmA1 GLU 118 HG2 -0.11 0.18 0.07 -0.04 2.34 2.44 1kxmA1 GLU 118 HG3 -0.13 -0.06 0.03 -0.04 2.34 2.14 1kxmA1 MET 119 H -0.00 0.56 -0.24 -0.55 8.47 8.24 1kxmA1 MET 119 HA 0.05 0.17 0.82 -0.75 4.52 4.80 1kxmA1 MET 119 HB2 0.05 0.04 0.09 -0.04 2.15 2.29 1kxmA1 MET 119 HB3 0.09 -0.16 0.11 -0.04 2.03 2.02 1kxmA1 MET 119 HG2 0.04 0.12 0.11 -0.04 2.63 2.86 1kxmA1 MET 119 HG3 0.01 0.05 0.06 -0.04 2.56 2.64 1kxmA1 MET 119 HE3 0.05 -0.01 -0.34 -0.04 2.10 1.75 1kxmA1 GLN 120 H 0.03 0.42 -0.63 -0.55 8.47 7.75 1kxmA1 GLN 120 HA 0.08 0.04 0.32 -0.75 4.36 4.04 1kxmA1 GLN 120 HB2 0.14 0.14 0.24 -0.04 2.15 2.63 1kxmA1 GLN 120 HB3 0.13 -0.09 0.22 -0.04 2.02 2.24 1kxmA1 GLN 120 HG2 0.07 -0.06 -0.00 -0.04 2.40 2.38 1kxmA1 GLN 120 HG3 0.07 0.07 -0.35 -0.04 2.39 2.14 1kxmA1 GLN 120 HE21 0.07 -0.06 0.00 -0.04 6.97 6.94 1kxmA1 GLN 120 HE22 0.09 -0.00 0.03 -0.04 7.69 7.77 1kxmA1 GLY 121 H -0.11 0.39 -0.15 -0.55 8.43 8.02 1kxmA1 GLY 121 HA2 -0.42 0.07 0.50 -0.51 4.01 3.66 1kxmA1 GLY 121 HA3 -0.98 -0.01 0.23 -0.51 4.01 2.74 1kxmA1 PRO 122 HA -0.08 0.03 0.37 -0.51 4.44 4.24 1kxmA1 PRO 122 HB2 -0.14 0.21 -0.05 -0.04 2.28 2.26 1kxmA1 PRO 122 HB3 -0.23 -0.11 0.06 -0.04 2.02 1.69 1kxmA1 PRO 122 HG2 -0.33 0.04 -0.12 -0.04 2.03 1.58 1kxmA1 PRO 122 HG3 -0.51 0.05 0.08 -0.04 2.03 1.61 1kxmA1 PRO 122 HD2 -1.53 0.07 0.07 -0.04 3.68 2.25 1kxmA1 PRO 122 HD3 -2.11 0.08 0.11 -0.04 3.65 1.69 1kxmA1 LYS 123 H -0.01 0.03 0.11 -0.55 8.42 8.00 1kxmA1 LYS 123 HA 0.01 0.08 0.56 -0.75 4.32 4.21 1kxmA1 LYS 123 HB2 0.01 -0.04 0.03 -0.04 1.87 1.83 1kxmA1 LYS 123 HB3 0.01 -0.00 -0.07 -0.04 1.79 1.69 1kxmA1 LYS 123 HG2 0.02 -0.02 0.06 -0.04 1.46 1.49 1kxmA1 LYS 123 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.40 1kxmA1 LYS 123 HD2 0.02 0.06 -0.05 -0.04 1.69 1.67 1kxmA1 LYS 123 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 1kxmA1 LYS 123 HE2 0.02 -0.04 0.04 -0.04 2.99 2.96 1kxmA1 LYS 123 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1kxmA1 ILE 124 H 0.07 0.16 0.07 -0.55 8.25 8.00 1kxmA1 ILE 124 HA 0.04 0.18 0.80 -0.75 4.18 4.45 1kxmA1 ILE 124 HB 0.18 -0.08 0.13 -0.04 1.89 2.08 1kxmA1 ILE 124 HG12 0.10 -0.00 -0.09 -0.04 1.49 1.45 1kxmA1 ILE 124 HG13 -0.01 0.11 -0.53 -0.04 1.21 0.74 1kxmA1 ILE 124 HG23 0.20 0.07 -0.10 -0.04 0.93 1.05 1kxmA1 ILE 124 HD13 0.21 -0.01 -0.05 -0.04 0.88 0.98 1kxmA1 PRO 125 HA 0.00 0.21 0.38 -0.51 4.44 4.52 1kxmA1 PRO 125 HB2 -0.08 0.01 -0.08 -0.04 2.28 2.09 1kxmA1 PRO 125 HB3 -0.08 0.01 -0.10 -0.04 2.02 1.81 1kxmA1 PRO 125 HG2 -0.05 0.02 -0.03 -0.04 2.03 1.93 1kxmA1 PRO 125 HG3 -0.03 0.00 -0.08 -0.04 2.03 1.88 1kxmA1 PRO 125 HD2 -0.01 0.12 0.09 -0.04 3.68 3.84 1kxmA1 PRO 125 HD3 -0.00 0.21 -0.04 -0.04 3.65 3.77 1kxmA1 TRP 126 H 0.08 0.44 0.30 -0.55 7.97 8.24 1kxmA1 TRP 126 HA -0.06 0.18 0.86 -0.75 4.62 4.84 1kxmA1 TRP 126 HB2 0.12 0.13 -0.19 -0.04 3.23 3.26 1kxmA1 TRP 126 HB3 0.18 -0.07 0.05 -0.04 3.23 3.35 1kxmA1 TRP 126 HD1 0.04 0.07 -0.09 -0.04 7.22 7.19 1kxmA1 TRP 126 HE1 0.03 -0.05 -0.10 -0.04 10.20 10.04 1kxmA1 TRP 126 HE3 0.43 -0.06 -0.29 -0.04 7.59 7.63 1kxmA1 TRP 126 HZ2 0.02 -0.05 0.07 -0.04 7.44 7.44 1kxmA1 TRP 126 HZ3 -0.70 -0.09 -0.15 -0.04 7.13 6.15 1kxmA1 TRP 126 HH2 -0.12 -0.12 -0.05 -0.04 7.19 6.86 1kxmA1 ARG 127 H -0.92 0.29 0.13 -0.55 8.46 7.40 1kxmA1 ARG 127 HA -0.75 0.08 0.88 -0.75 4.34 3.80 1kxmA1 ARG 127 HB2 -0.63 0.04 -0.02 -0.04 1.90 1.25 1kxmA1 ARG 127 HB3 -0.71 0.10 -0.01 -0.04 1.80 1.14 1kxmA1 ARG 127 HG2 -0.59 -0.05 -0.25 -0.04 1.67 0.74 1kxmA1 ARG 127 HG3 -0.55 -0.03 -0.22 -0.04 1.67 0.83 1kxmA1 ARG 127 HD2 -0.75 -0.02 -0.10 -0.04 3.22 2.31 1kxmA1 ARG 127 HD3 -2.01 0.03 -0.09 -0.04 3.22 1.12 1kxmA1 CYS 128 H -0.60 0.12 0.08 -0.55 8.50 7.56 1kxmA1 CYS 128 HA -0.99 0.16 0.69 -0.75 4.58 3.69 1kxmA1 CYS 128 HB2 0.02 -0.11 0.16 -0.04 2.97 3.00 1kxmA1 CYS 128 HB3 -0.69 0.01 0.01 -0.04 2.97 2.26 1kxmA1 GLY 129 H 0.04 0.09 0.16 -0.55 8.43 8.17 1kxmA1 GLY 129 HA2 0.06 0.25 -0.01 -0.51 4.01 3.80 1kxmA1 GLY 129 HA3 0.01 0.19 0.62 -0.51 4.01 4.33 1kxmA1 ARG 130 H -0.08 -0.01 -0.05 -0.55 8.46 7.77 1kxmA1 ARG 130 HA -0.44 0.14 0.58 -0.75 4.34 3.88 1kxmA1 ARG 130 HB2 -0.10 -0.30 -0.05 -0.04 1.90 1.42 1kxmA1 ARG 130 HB3 -0.30 0.42 0.07 -0.04 1.80 1.95 1kxmA1 ARG 130 HG2 -0.03 0.05 -0.13 -0.04 1.67 1.52 1kxmA1 ARG 130 HG3 -0.09 -0.03 -0.14 -0.04 1.67 1.37 1kxmA1 ARG 130 HD2 0.05 -0.14 -0.63 -0.04 3.22 2.46 1kxmA1 ARG 130 HD3 0.01 0.07 -0.40 -0.04 3.22 2.87 1kxmA1 VAL 131 H -1.43 0.26 0.15 -0.55 8.24 6.67 1kxmA1 VAL 131 HA -0.15 0.02 0.86 -0.75 4.13 4.11 1kxmA1 VAL 131 HB -0.18 0.01 0.07 -0.04 2.12 1.98 1kxmA1 VAL 131 HG13 0.01 0.05 -0.05 -0.04 0.97 0.94 1kxmA1 VAL 131 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.90 1kxmA1 ASP 132 H -0.05 0.05 0.16 -0.55 8.40 8.01 1kxmA1 ASP 132 HA -0.02 0.17 0.38 -0.75 4.63 4.41 1kxmA1 ASP 132 HB2 0.03 -0.02 0.16 -0.04 2.71 2.85 1kxmA1 ASP 132 HB3 0.07 0.10 0.05 -0.04 2.70 2.88 1kxmA1 THR 133 H 0.12 0.50 0.34 -0.55 8.28 8.69 1kxmA1 THR 133 HA 0.11 0.19 0.94 -0.75 4.39 4.86 1kxmA1 THR 133 HB 0.13 -0.00 0.13 -0.04 4.32 4.54 1kxmA1 THR 133 HG23 0.14 0.06 -0.10 -0.04 1.22 1.28 1kxmA1 PRO 134 HA 0.07 0.10 0.39 -0.51 4.44 4.50 1kxmA1 PRO 134 HB2 -0.04 -0.10 -0.02 -0.04 2.28 2.08 1kxmA1 PRO 134 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 1kxmA1 PRO 134 HG2 0.03 0.06 0.07 -0.04 2.03 2.16 1kxmA1 PRO 134 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 1kxmA1 PRO 134 HD2 0.07 0.12 0.17 -0.04 3.68 4.00 1kxmA1 PRO 134 HD3 0.09 0.21 0.24 -0.04 3.65 4.14 1kxmA1 GLU 135 H -0.44 0.16 0.19 -0.55 8.60 7.96 1kxmA1 GLU 135 HA -1.78 0.11 0.34 -0.75 4.29 2.21 1kxmA1 GLU 135 HB2 -1.26 0.04 0.17 -0.04 2.09 1.00 1kxmA1 GLU 135 HB3 -0.44 0.00 0.12 -0.04 1.99 1.63 1kxmA1 GLU 135 HG2 -0.30 0.04 -0.09 -0.04 2.34 1.95 1kxmA1 GLU 135 HG3 -0.59 -0.03 0.13 -0.04 2.34 1.81 1kxmA1 ASP 136 H -0.18 0.06 -0.34 -0.55 8.40 7.39 1kxmA1 ASP 136 HA -0.12 0.16 0.56 -0.75 4.63 4.48 1kxmA1 ASP 136 HB2 -0.05 0.05 0.14 -0.04 2.71 2.80 1kxmA1 ASP 136 HB3 -0.08 -0.05 0.05 -0.04 2.70 2.58 1kxmA1 THR 137 H -0.07 0.60 -0.32 -0.55 8.28 7.94 1kxmA1 THR 137 HA 0.03 0.16 0.80 -0.75 4.39 4.63 1kxmA1 THR 137 HB 0.12 -0.01 0.10 -0.04 4.32 4.49 1kxmA1 THR 137 HG23 0.07 -0.03 -0.03 -0.04 1.22 1.18 1kxmA1 THR 138 H -0.05 0.23 -0.29 -0.55 8.28 7.63 1kxmA1 THR 138 HA 0.10 0.00 0.41 -0.75 4.39 4.15 1kxmA1 THR 138 HB -0.03 -0.02 0.09 -0.04 4.32 4.33 1kxmA1 THR 138 HG23 0.07 -0.00 -0.07 -0.04 1.22 1.17 1kxmA1 PRO 139 HA 0.03 0.04 0.50 -0.51 4.44 4.50 1kxmA1 PRO 139 HB2 0.04 0.15 -0.03 -0.04 2.28 2.40 1kxmA1 PRO 139 HB3 0.06 -0.01 0.10 -0.04 2.02 2.13 1kxmA1 PRO 139 HG2 0.07 0.00 0.01 -0.04 2.03 2.07 1kxmA1 PRO 139 HG3 0.09 -0.02 0.06 -0.04 2.03 2.13 1kxmA1 PRO 139 HD2 0.11 -0.04 0.18 -0.04 3.68 3.89 1kxmA1 PRO 139 HD3 0.11 0.22 0.25 -0.04 3.65 4.18 1kxmA1 ASP 140 H 0.01 0.07 0.12 -0.55 8.40 8.05 1kxmA1 ASP 140 HA -0.00 0.01 0.43 -0.75 4.63 4.31 1kxmA1 ASP 140 HB2 0.00 -0.01 0.09 -0.04 2.71 2.75 1kxmA1 ASP 140 HB3 0.00 0.11 0.02 -0.04 2.70 2.79 1kxmA1 ASN 141 H -0.00 0.05 0.12 -0.55 8.53 8.14 1kxmA1 ASN 141 HA 0.01 0.05 0.48 -0.75 4.76 4.54 1kxmA1 ASN 141 HB2 0.00 -0.01 0.11 -0.04 2.88 2.94 1kxmA1 ASN 141 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 1kxmA1 ASN 141 HD21 -0.01 0.16 -0.04 -0.04 7.03 7.10 1kxmA1 ASN 141 HD22 -0.00 -0.04 0.06 -0.04 7.74 7.72 1kxmA1 GLY 142 H 0.01 0.05 0.18 -0.55 8.43 8.12 1kxmA1 GLY 142 HA2 0.03 -0.00 0.31 -0.51 4.01 3.84 1kxmA1 GLY 142 HA3 0.03 0.17 0.52 -0.51 4.01 4.22 1kxmA1 ARG 143 H 0.01 0.09 -0.07 -0.55 8.46 7.94 1kxmA1 ARG 143 HA 0.09 0.15 0.72 -0.75 4.34 4.55 1kxmA1 ARG 143 HB2 0.01 -0.07 -0.00 -0.04 1.90 1.80 1kxmA1 ARG 143 HB3 0.02 0.14 0.09 -0.04 1.80 2.01 1kxmA1 ARG 143 HG2 0.01 -0.04 -0.09 -0.04 1.67 1.52 1kxmA1 ARG 143 HG3 0.02 0.08 -0.18 -0.04 1.67 1.55 1kxmA1 ARG 143 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.12 1kxmA1 ARG 143 HD3 0.01 0.41 0.02 -0.04 3.22 3.62 1kxmA1 LEU 144 H -0.02 -0.14 -0.11 -0.55 8.37 7.55 1kxmA1 LEU 144 HA -0.03 0.29 0.67 -0.75 4.35 4.52 1kxmA1 LEU 144 HB2 -0.21 -0.14 -0.00 -0.04 1.64 1.25 1kxmA1 LEU 144 HB3 -0.46 0.09 0.01 -0.04 1.64 1.24 1kxmA1 LEU 144 HG -0.22 -0.13 -0.16 -0.04 1.64 1.09 1kxmA1 LEU 144 HD13 -0.71 -0.00 -0.11 -0.04 0.93 0.07 1kxmA1 LEU 144 HD23 -0.70 0.10 -0.16 -0.04 0.89 0.09 1kxmA1 PRO 145 HA -0.37 0.05 0.30 -0.51 4.44 3.91 1kxmA1 PRO 145 HB2 -0.23 0.05 -0.05 -0.04 2.28 2.01 1kxmA1 PRO 145 HB3 -2.06 0.04 0.03 -0.04 2.02 -0.02 1kxmA1 PRO 145 HG2 0.17 -0.01 -0.01 -0.04 2.03 2.14 1kxmA1 PRO 145 HG3 0.06 0.05 0.01 -0.04 2.03 2.10 1kxmA1 PRO 145 HD2 -0.07 0.06 0.12 -0.04 3.68 3.76 1kxmA1 PRO 145 HD3 -0.07 0.25 0.18 -0.04 3.65 3.96 1kxmA1 ASP 146 H 0.16 0.08 0.12 -0.55 8.40 8.21 1kxmA1 ASP 146 HA 0.03 0.18 0.69 -0.75 4.63 4.78 1kxmA1 ASP 146 HB2 -0.38 -0.04 0.01 -0.04 2.71 2.26 1kxmA1 ASP 146 HB3 -0.09 -0.14 0.03 -0.04 2.70 2.45 1kxmA1 ALA 147 H 0.08 0.20 0.15 -0.55 8.40 8.28 1kxmA1 ALA 147 HA 0.03 0.21 0.73 -0.75 4.34 4.56 1kxmA1 ALA 147 HB3 -0.13 0.02 0.08 -0.04 1.41 1.34 1kxmA1 ASP 148 H 0.02 0.08 -0.11 -0.55 8.40 7.84 1kxmA1 ASP 148 HA 0.10 0.17 0.54 -0.75 4.63 4.68 1kxmA1 ASP 148 HB2 0.06 0.03 0.23 -0.04 2.71 2.98 1kxmA1 ASP 148 HB3 0.15 0.03 0.11 -0.04 2.70 2.95 1kxmA1 LYS 149 H -0.01 0.21 -0.64 -0.55 8.42 7.42 1kxmA1 LYS 149 HA -0.03 0.22 0.80 -0.75 4.32 4.55 1kxmA1 LYS 149 HB2 -0.27 0.10 -0.14 -0.04 1.87 1.52 1kxmA1 LYS 149 HB3 -0.21 -0.14 0.08 -0.04 1.79 1.48 1kxmA1 LYS 149 HG2 -0.34 -0.19 -0.52 -0.04 1.46 0.36 1kxmA1 LYS 149 HG3 -1.42 0.05 -0.14 -0.04 1.46 -0.09 1kxmA1 LYS 149 HD2 -0.31 -0.05 -0.02 -0.04 1.69 1.27 1kxmA1 LYS 149 HD3 -0.16 0.11 -0.10 -0.04 1.68 1.49 1kxmA1 LYS 149 HE2 -0.38 0.02 -0.04 -0.04 2.99 2.55 1kxmA1 LYS 149 HE3 -0.11 0.03 -0.03 -0.04 2.99 2.83 1kxmA1 ASP 150 H 0.13 0.06 0.12 -0.55 8.40 8.16 1kxmA1 ASP 150 HA 0.15 0.31 0.65 -0.75 4.63 4.99 1kxmA1 ASP 150 HB2 0.13 -0.03 0.16 -0.04 2.71 2.92 1kxmA1 ASP 150 HB3 0.12 0.14 0.00 -0.04 2.70 2.91 1kxmA1 ALA 151 H 0.15 0.23 0.17 -0.55 8.40 8.41 1kxmA1 ALA 151 HA 0.32 0.14 0.30 -0.75 4.34 4.35 1kxmA1 ALA 151 HB3 0.16 0.05 0.12 -0.04 1.41 1.70 1kxmA1 GLY 152 H 0.14 0.10 -0.15 -0.55 8.43 7.96 1kxmA1 GLY 152 HA2 0.09 0.09 0.39 -0.51 4.01 4.07 1kxmA1 GLY 152 HA3 0.11 0.09 0.28 -0.51 4.01 3.98 1kxmA1 TYR 153 H 0.28 0.06 -0.26 -0.55 8.29 7.81 1kxmA1 TYR 153 HA 0.12 0.10 0.46 -0.75 4.56 4.49 1kxmA1 TYR 153 HB2 0.10 -0.05 0.08 -0.04 3.06 3.14 1kxmA1 TYR 153 HB3 0.12 0.18 0.08 -0.04 2.98 3.32 1kxmA1 TYR 153 HD2 0.09 0.02 -0.12 -0.04 7.15 7.09 1kxmA1 TYR 153 HE2 -0.03 0.10 -0.01 -0.04 6.85 6.86 1kxmA1 VAL 154 H 0.33 0.36 -0.18 -0.55 8.24 8.21 1kxmA1 VAL 154 HA 0.23 0.08 0.34 -0.75 4.13 4.02 1kxmA1 VAL 154 HB 0.35 -0.01 0.11 -0.04 2.12 2.53 1kxmA1 VAL 154 HG13 0.28 0.01 -0.18 -0.04 0.97 1.04 1kxmA1 VAL 154 HG23 0.29 0.05 -0.09 -0.04 0.95 1.17 1kxmA1 ARG 155 H 0.27 0.64 -0.11 -0.55 8.46 8.71 1kxmA1 ARG 155 HA 0.32 0.01 0.28 -0.75 4.34 4.20 1kxmA1 ARG 155 HB2 0.11 -0.01 0.09 -0.04 1.90 2.05 1kxmA1 ARG 155 HB3 0.10 0.05 0.14 -0.04 1.80 2.05 1kxmA1 ARG 155 HG2 0.07 0.05 -0.19 -0.04 1.67 1.56 1kxmA1 ARG 155 HG3 0.10 -0.04 -0.00 -0.04 1.67 1.69 1kxmA1 ARG 155 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1kxmA1 ARG 155 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1kxmA1 THR 156 H 0.10 0.51 -0.12 -0.55 8.28 8.22 1kxmA1 THR 156 HA 0.05 0.01 0.50 -0.75 4.39 4.19 1kxmA1 THR 156 HB 0.02 0.07 0.17 -0.04 4.32 4.53 1kxmA1 THR 156 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.11 1kxmA1 PHE 157 H -0.02 0.70 -0.10 -0.55 8.34 8.38 1kxmA1 PHE 157 HA -0.21 0.01 0.39 -0.75 4.62 4.06 1kxmA1 PHE 157 HB2 -0.79 -0.05 0.09 -0.04 3.15 2.37 1kxmA1 PHE 157 HB3 -0.30 0.08 0.16 -0.04 3.06 2.96 1kxmA1 PHE 157 HD2 -0.75 -0.04 -0.09 -0.04 7.28 6.36 1kxmA1 PHE 157 HE2 -0.16 0.07 -0.15 -0.04 7.38 7.10 1kxmA1 PHE 157 HZ -0.09 0.24 0.13 -0.04 7.32 7.57 1kxmA1 PHE 158 H 0.27 0.45 -0.30 -0.55 8.34 8.20 1kxmA1 PHE 158 HA -0.07 0.09 0.30 -0.75 4.62 4.18 1kxmA1 PHE 158 HB2 0.14 0.12 0.07 -0.04 3.15 3.44 1kxmA1 PHE 158 HB3 0.10 -0.03 -0.04 -0.04 3.06 3.05 1kxmA1 PHE 158 HD2 0.20 0.07 -0.01 -0.04 7.28 7.50 1kxmA1 PHE 158 HE2 0.10 -0.00 -0.05 -0.04 7.38 7.38 1kxmA1 PHE 158 HZ -0.28 0.01 -0.06 -0.04 7.32 6.94 1kxmA1 GLN 159 H 0.07 0.37 -0.31 -0.55 8.47 8.05 1kxmA1 GLN 159 HA 0.06 0.03 0.57 -0.75 4.36 4.26 1kxmA1 GLN 159 HB2 0.01 0.29 0.20 -0.04 2.15 2.61 1kxmA1 GLN 159 HB3 0.01 -0.06 0.03 -0.04 2.02 1.95 1kxmA1 GLN 159 HG2 0.04 -0.07 0.05 -0.04 2.40 2.38 1kxmA1 GLN 159 HG3 0.08 0.11 0.09 -0.04 2.39 2.62 1kxmA1 GLN 159 HE21 0.03 -0.07 -0.05 -0.04 6.97 6.85 1kxmA1 GLN 159 HE22 0.05 -0.05 -0.04 -0.04 7.69 7.61 1kxmA1 ARG 160 H -0.19 0.49 -0.28 -0.55 8.46 7.93 1kxmA1 ARG 160 HA -0.21 -0.04 0.41 -0.75 4.34 3.75 1kxmA1 ARG 160 HB2 -0.25 0.03 0.18 -0.04 1.90 1.82 1kxmA1 ARG 160 HB3 -0.40 0.19 0.08 -0.04 1.80 1.62 1kxmA1 ARG 160 HG2 -0.28 -0.20 0.25 -0.04 1.67 1.40 1kxmA1 ARG 160 HG3 -0.05 -0.09 0.12 -0.04 1.67 1.61 1kxmA1 ARG 160 HD2 -0.11 -0.10 0.06 -0.04 3.22 3.03 1kxmA1 ARG 160 HD3 -0.17 -0.01 0.06 -0.04 3.22 3.06 1kxmA1 LEU 161 H -0.04 0.28 -0.42 -0.55 8.37 7.64 1kxmA1 LEU 161 HA 0.36 0.14 0.67 -0.75 4.35 4.77 1kxmA1 LEU 161 HB2 0.34 -0.00 0.06 -0.04 1.64 2.00 1kxmA1 LEU 161 HB3 0.41 -0.01 0.13 -0.04 1.64 2.13 1kxmA1 LEU 161 HG -0.18 -0.00 -0.06 -0.04 1.64 1.36 1kxmA1 LEU 161 HD13 0.42 -0.01 0.01 -0.04 0.93 1.31 1kxmA1 LEU 161 HD23 0.26 0.08 -0.08 -0.04 0.89 1.11 1kxmA1 ASN 162 H 0.04 0.39 -0.48 -0.55 8.53 7.93 1kxmA1 ASN 162 HA 0.08 0.05 0.31 -0.75 4.76 4.45 1kxmA1 ASN 162 HB2 0.24 -0.01 -0.09 -0.04 2.88 2.98 1kxmA1 ASN 162 HB3 0.34 0.14 0.03 -0.04 2.79 3.25 1kxmA1 ASN 162 HD21 0.08 -0.07 0.04 -0.04 7.03 7.04 1kxmA1 ASN 162 HD22 0.15 0.04 0.05 -0.04 7.74 7.93 1kxmA1 MET 163 H 0.18 0.54 -0.08 -0.55 8.47 8.56 1kxmA1 MET 163 HA 0.10 0.15 0.99 -0.75 4.52 5.00 1kxmA1 MET 163 HB2 0.26 0.00 -0.04 -0.04 2.15 2.33 1kxmA1 MET 163 HB3 0.02 -0.14 -0.11 -0.04 2.03 1.76 1kxmA1 MET 163 HG2 0.28 0.22 -0.35 -0.04 2.63 2.73 1kxmA1 MET 163 HG3 0.28 -0.03 -0.11 -0.04 2.56 2.65 1kxmA1 MET 163 HE3 0.11 0.06 -0.04 -0.04 2.10 2.19 1kxmA1 ASN 164 H 0.06 0.08 0.12 -0.55 8.53 8.23 1kxmA1 ASN 164 HA 0.08 0.26 0.60 -0.75 4.76 4.94 1kxmA1 ASN 164 HB2 0.05 -0.07 0.16 -0.04 2.88 2.97 1kxmA1 ASN 164 HB3 0.05 0.15 0.02 -0.04 2.79 2.98 1kxmA1 ASN 164 HD21 0.04 0.04 0.00 -0.04 7.03 7.07 1kxmA1 ASN 164 HD22 0.04 0.09 0.01 -0.04 7.74 7.84 1kxmA1 ASP 165 H 0.07 0.19 0.12 -0.55 8.40 8.24 1kxmA1 ASP 165 HA 0.29 0.11 0.25 -0.75 4.63 4.53 1kxmA1 ASP 165 HB2 0.07 -0.01 0.11 -0.04 2.71 2.84 1kxmA1 ASP 165 HB3 0.19 0.04 -0.08 -0.04 2.70 2.81 1kxmA1 ARG 166 H 0.07 0.10 -0.12 -0.55 8.46 7.96 1kxmA1 ARG 166 HA 0.09 0.09 0.39 -0.75 4.34 4.15 1kxmA1 ARG 166 HB2 0.07 -0.02 0.04 -0.04 1.90 1.95 1kxmA1 ARG 166 HB3 0.13 0.07 -0.02 -0.04 1.80 1.93 1kxmA1 ARG 166 HG2 -0.00 0.03 0.01 -0.04 1.67 1.67 1kxmA1 ARG 166 HG3 0.03 -0.07 0.03 -0.04 1.67 1.62 1kxmA1 ARG 166 HD2 0.01 0.02 -0.01 -0.04 3.22 3.21 1kxmA1 ARG 166 HD3 0.04 0.01 -0.01 -0.04 3.22 3.23 1kxmA1 GLU 167 H 0.05 0.05 -0.30 -0.55 8.60 7.85 1kxmA1 GLU 167 HA 0.03 0.10 0.43 -0.75 4.29 4.10 1kxmA1 GLU 167 HB2 0.01 -0.06 0.12 -0.04 2.09 2.12 1kxmA1 GLU 167 HB3 -0.01 0.12 0.03 -0.04 1.99 2.09 1kxmA1 GLU 167 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 1kxmA1 GLU 167 HG3 0.04 -0.14 0.00 -0.04 2.34 2.21 1kxmA1 VAL 168 H -0.06 0.52 -0.20 -0.55 8.24 7.94 1kxmA1 VAL 168 HA -0.61 0.08 0.37 -0.75 4.13 3.22 1kxmA1 VAL 168 HB -0.10 0.03 0.04 -0.04 2.12 2.05 1kxmA1 VAL 168 HG13 -0.43 -0.02 -0.23 -0.04 0.97 0.25 1kxmA1 VAL 168 HG23 -0.41 0.04 -0.16 -0.04 0.95 0.38 1kxmA1 VAL 169 H -0.02 0.53 -0.12 -0.55 8.24 8.07 1kxmA1 VAL 169 HA -0.06 0.03 0.35 -0.75 4.13 3.71 1kxmA1 VAL 169 HB 0.14 0.02 0.09 -0.04 2.12 2.33 1kxmA1 VAL 169 HG13 0.22 -0.02 -0.18 -0.04 0.97 0.96 1kxmA1 VAL 169 HG23 -0.10 0.05 0.07 -0.04 0.95 0.93 1kxmA1 ALA 170 H 0.23 0.55 -0.20 -0.55 8.40 8.44 1kxmA1 ALA 170 HA 0.32 -0.01 0.43 -0.75 4.34 4.32 1kxmA1 ALA 170 HB3 0.15 0.00 -0.02 -0.04 1.41 1.50 1kxmA1 LEU 171 H -0.02 0.70 -0.11 -0.55 8.37 8.39 1kxmA1 LEU 171 HA 0.08 0.02 0.38 -0.75 4.35 4.08 1kxmA1 LEU 171 HB2 -0.31 0.06 0.12 -0.04 1.64 1.48 1kxmA1 LEU 171 HB3 -0.25 -0.04 -0.03 -0.04 1.64 1.27 1kxmA1 LEU 171 HG -0.11 0.07 0.04 -0.04 1.64 1.60 1kxmA1 LEU 171 HD13 -0.08 -0.00 -0.09 -0.04 0.93 0.72 1kxmA1 LEU 171 HD23 -0.11 0.00 -0.20 -0.04 0.89 0.54 1kxmA1 MET 172 H -0.17 0.58 -0.28 -0.55 8.47 8.05 1kxmA1 MET 172 HA -0.57 0.01 0.30 -0.75 4.52 3.50 1kxmA1 MET 172 HB2 -0.24 0.17 0.10 -0.04 2.15 2.15 1kxmA1 MET 172 HB3 -0.23 0.03 -0.03 -0.04 2.03 1.77 1kxmA1 MET 172 HG2 -0.08 -0.03 -0.02 -0.04 2.63 2.46 1kxmA1 MET 172 HG3 -0.56 -0.07 0.07 -0.04 2.56 1.96 1kxmA1 MET 172 HE3 -0.07 -0.01 -0.09 -0.04 2.10 1.89 1kxmA1 GLY 173 H -0.01 0.48 -0.67 -0.55 8.43 7.69 1kxmA1 GLY 173 HA2 -0.87 -0.08 0.31 -0.51 4.01 2.85 1kxmA1 GLY 173 HA3 -0.10 0.09 0.29 -0.51 4.01 3.79 1kxmA1 ALA 174 H -0.17 0.59 -0.36 -0.55 8.40 7.91 1kxmA1 ALA 174 HA -0.36 0.03 0.49 -0.75 4.34 3.74 1kxmA1 ALA 174 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1kxmA1 HIS 175 H -0.62 0.65 -0.35 -0.55 8.41 7.55 1kxmA1 HIS 175 HA -0.20 0.16 0.62 -0.75 4.63 4.46 1kxmA1 HIS 175 HB2 -1.13 0.22 0.13 -0.04 3.26 2.44 1kxmA1 HIS 175 HB3 -0.19 -0.07 0.13 -0.04 3.20 3.03 1kxmA1 HIS 175 HD2 -0.12 0.10 -0.19 -0.04 6.97 6.72 1kxmA1 HIS 175 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.58 1kxmA1 ALA 176 H -0.33 0.46 -0.40 -0.55 8.40 7.59 1kxmA1 ALA 176 HA -0.06 0.03 0.63 -0.75 4.34 4.18 1kxmA1 ALA 176 HB3 -0.26 -0.06 0.13 -0.04 1.41 1.18 1kxmA1 LEU 177 H -0.10 0.45 -0.27 -0.55 8.37 7.90 1kxmA1 LEU 177 HA -0.03 0.15 0.65 -0.75 4.35 4.37 1kxmA1 LEU 177 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 1kxmA1 LEU 177 HB3 0.02 -0.09 -0.02 -0.04 1.64 1.52 1kxmA1 LEU 177 HG -0.18 -0.07 -0.02 -0.04 1.64 1.33 1kxmA1 LEU 177 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 1kxmA1 LEU 177 HD23 0.03 0.00 -0.31 -0.04 0.89 0.57 1kxmA1 GLY 178 H 0.01 0.64 0.39 -0.55 8.43 8.92 1kxmA1 GLY 178 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1kxmA1 GLY 178 HA3 0.04 -0.06 0.29 -0.51 4.01 3.76 1kxmA1 LYS 179 H -0.00 0.21 0.22 -0.55 8.42 8.29 1kxmA1 LYS 179 HA -0.08 0.15 0.64 -0.75 4.32 4.28 1kxmA1 LYS 179 HB2 -0.13 -0.10 0.13 -0.04 1.87 1.72 1kxmA1 LYS 179 HB3 -0.07 0.14 -0.36 -0.04 1.79 1.46 1kxmA1 LYS 179 HG2 -0.17 -0.12 -0.10 -0.04 1.46 1.03 1kxmA1 LYS 179 HG3 -0.68 0.10 -0.35 -0.04 1.46 0.49 1kxmA1 LYS 179 HD2 -0.12 0.02 -0.04 -0.04 1.69 1.51 1kxmA1 LYS 179 HD3 -0.06 0.04 -0.10 -0.04 1.68 1.52 1kxmA1 LYS 179 HE2 0.03 -0.07 -0.07 -0.04 2.99 2.83 1kxmA1 LYS 179 HE3 -0.07 -0.08 -0.05 -0.04 2.99 2.75 1kxmA1 THR 180 H -0.12 0.08 0.09 -0.55 8.28 7.79 1kxmA1 THR 180 HA -0.03 0.19 0.72 -0.75 4.39 4.51 1kxmA1 THR 180 HB 0.10 -0.05 -0.09 -0.04 4.32 4.24 1kxmA1 THR 180 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.02 1kxmA1 HIS 181 H 0.12 0.22 0.12 -0.55 8.41 8.32 1kxmA1 HIS 181 HA 0.02 0.11 0.81 -0.75 4.63 4.81 1kxmA1 HIS 181 HB2 0.03 -0.03 0.15 -0.04 3.26 3.37 1kxmA1 HIS 181 HB3 0.01 -0.03 0.05 -0.04 3.20 3.20 1kxmA1 HIS 181 HD2 -0.04 -0.03 -0.03 -0.04 6.97 6.82 1kxmA1 HIS 181 HE1 0.01 0.06 -0.02 -0.04 7.75 7.76 1kxmA1 LEU 182 H 0.06 0.18 0.16 -0.55 8.37 8.22 1kxmA1 LEU 182 HA 0.03 0.02 0.20 -0.75 4.35 3.85 1kxmA1 LEU 182 HB2 0.02 0.02 0.06 -0.04 1.64 1.69 1kxmA1 LEU 182 HB3 0.02 0.03 0.02 -0.04 1.64 1.68 1kxmA1 LEU 182 HG -0.02 0.06 -0.17 -0.04 1.64 1.47 1kxmA1 LEU 182 HD13 -0.04 -0.06 -0.35 -0.04 0.93 0.44 1kxmA1 LEU 182 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.72 1kxmA1 LYS 183 H 0.06 0.07 -0.17 -0.55 8.42 7.83 1kxmA1 LYS 183 HA 0.03 0.12 0.33 -0.75 4.32 4.04 1kxmA1 LYS 183 HB2 0.04 -0.06 0.02 -0.04 1.87 1.83 1kxmA1 LYS 183 HB3 0.03 0.07 -0.02 -0.04 1.79 1.83 1kxmA1 ASN 184 H 0.11 0.21 -0.39 -0.55 8.53 7.92 1kxmA1 ASN 184 HA 0.06 0.14 0.73 -0.75 4.76 4.94 1kxmA1 ASN 184 HB2 0.16 -0.06 0.16 -0.04 2.88 3.11 1kxmA1 ASN 184 HB3 0.10 0.22 -0.07 -0.04 2.79 3.00 1kxmA1 ASN 184 HD21 -0.24 -0.07 0.02 -0.04 7.03 6.69 1kxmA1 ASN 184 HD22 -0.02 0.06 0.03 -0.04 7.74 7.76 1kxmA1 SER 185 H 0.12 0.29 0.16 -0.55 8.46 8.49 1kxmA1 SER 185 HA 0.12 0.33 1.00 -0.75 4.49 5.18 1kxmA1 SER 185 HB2 0.32 -0.01 0.06 -0.04 3.95 4.28 1kxmA1 SER 185 HB3 0.19 0.10 -0.06 -0.04 3.93 4.12 1kxmA1 GLY 186 H 0.03 0.45 0.15 -0.55 8.43 8.51 1kxmA1 GLY 186 HA2 -0.11 0.03 0.33 -0.51 4.01 3.75 1kxmA1 GLY 186 HA3 -0.21 0.17 0.66 -0.51 4.01 4.12 1kxmA1 TYR 187 H 0.10 0.09 -0.22 -0.55 8.29 7.71 1kxmA1 TYR 187 HA 0.01 0.19 0.78 -0.75 4.56 4.78 1kxmA1 TYR 187 HB2 0.01 -0.06 -0.15 -0.04 3.06 2.83 1kxmA1 TYR 187 HB3 0.01 0.05 -0.18 -0.04 2.98 2.81 1kxmA1 TYR 187 HD2 0.02 -0.03 -0.19 -0.04 7.15 6.91 1kxmA1 TYR 187 HE2 0.02 0.17 -0.01 -0.04 6.85 6.98 1kxmA1 GLU 188 H 0.11 0.22 -0.02 -0.55 8.60 8.36 1kxmA1 GLU 188 HA 0.03 -0.04 0.51 -0.75 4.29 4.03 1kxmA1 GLU 188 HB2 0.01 -0.14 0.02 -0.04 2.09 1.94 1kxmA1 GLU 188 HB3 0.04 0.06 0.06 -0.04 1.99 2.11 1kxmA1 GLU 188 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1kxmA1 GLU 188 HG3 0.02 0.32 -0.22 -0.04 2.34 2.42 1kxmA1 GLY 189 H -0.02 0.01 0.06 -0.55 8.43 7.94 1kxmA1 GLY 189 HA2 -0.04 -0.19 0.33 -0.51 4.01 3.60 1kxmA1 GLY 189 HA3 -0.08 0.17 0.37 -0.51 4.01 3.95 1kxmA1 GLY 190 H 0.03 0.03 0.14 -0.55 8.43 8.08 1kxmA1 GLY 190 HA2 0.07 0.22 0.85 -0.51 4.01 4.64 1kxmA1 GLY 190 HA3 0.13 -0.05 0.42 -0.51 4.01 4.00 1kxmA1 GLY 191 H 0.18 0.45 0.21 -0.55 8.43 8.73 1kxmA1 GLY 191 HA2 0.09 0.01 0.44 -0.51 4.01 4.03 1kxmA1 GLY 191 HA3 0.22 -0.00 0.29 -0.51 4.01 4.01 1kxmA1 ALA 192 H 0.07 0.14 0.24 -0.55 8.40 8.30 1kxmA1 ALA 192 HA 0.02 0.28 0.65 -0.75 4.34 4.54 1kxmA1 ALA 192 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.34 1kxmA1 ASN 193 H 0.01 0.34 0.33 -0.55 8.53 8.66 1kxmA1 ASN 193 HA 0.03 0.15 0.85 -0.75 4.76 5.04 1kxmA1 ASN 193 HB2 0.00 0.02 -0.05 -0.04 2.88 2.81 1kxmA1 ASN 193 HB3 -0.01 0.14 0.09 -0.04 2.79 2.97 1kxmA1 ASN 193 HD21 0.03 -0.02 0.05 -0.04 7.03 7.04 1kxmA1 ASN 193 HD22 0.00 0.00 0.03 -0.04 7.74 7.74 1kxmA1 ASN 194 H 0.04 0.18 0.16 -0.55 8.53 8.35 1kxmA1 ASN 194 HA 0.04 0.12 0.82 -0.75 4.76 4.98 1kxmA1 ASN 194 HB2 0.05 -0.04 0.29 -0.04 2.88 3.13 1kxmA1 ASN 194 HB3 0.05 0.06 0.12 -0.04 2.79 2.97 1kxmA1 ASN 194 HD21 0.07 -0.03 0.07 -0.04 7.03 7.10 1kxmA1 ASN 194 HD22 0.07 0.50 0.15 -0.04 7.74 8.41 1kxmA1 VAL 195 H 0.04 0.12 0.03 -0.55 8.24 7.87 1kxmA1 VAL 195 HA 0.09 0.36 0.94 -0.75 4.13 4.75 1kxmA1 VAL 195 HB 0.05 -0.10 0.10 -0.04 2.12 2.13 1kxmA1 VAL 195 HG13 0.09 0.03 -0.10 -0.04 0.97 0.95 1kxmA1 VAL 195 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.88 1kxmA1 PHE 196 H 0.20 0.83 0.15 -0.55 8.34 8.97 1kxmA1 PHE 196 HA -0.02 0.01 0.47 -0.75 4.62 4.32 1kxmA1 PHE 196 HB2 -0.11 0.01 -0.03 -0.04 3.15 2.97 1kxmA1 PHE 196 HB3 -0.09 0.04 -0.08 -0.04 3.06 2.88 1kxmA1 PHE 196 HD2 -0.29 -0.01 -0.18 -0.04 7.28 6.77 1kxmA1 PHE 196 HE2 -0.94 -0.04 -0.09 -0.04 7.38 6.26 1kxmA1 PHE 196 HZ -2.69 -0.01 -0.12 -0.04 7.32 4.46 1kxmA1 THR 197 H -0.16 0.24 0.27 -0.55 8.28 8.07 1kxmA1 THR 197 HA 0.41 0.26 0.72 -0.75 4.39 5.02 1kxmA1 THR 197 HB 0.08 -0.11 0.19 -0.04 4.32 4.44 1kxmA1 THR 197 HG23 0.10 0.07 -0.29 -0.04 1.22 1.05 1kxmA1 ASN 198 H 0.13 0.20 0.13 -0.55 8.53 8.44 1kxmA1 ASN 198 HA -0.17 0.21 0.72 -0.75 4.76 4.77 1kxmA1 ASN 198 HB2 0.03 0.04 0.12 -0.04 2.88 3.03 1kxmA1 ASN 198 HB3 0.22 0.02 0.12 -0.04 2.79 3.10 1kxmA1 ASN 198 HD21 0.03 0.06 -0.04 -0.04 7.03 7.03 1kxmA1 ASN 198 HD22 0.05 0.43 0.03 -0.04 7.74 8.20 1kxmA1 GLU 199 H -0.04 0.16 -0.62 -0.55 8.60 7.56 1kxmA1 GLU 199 HA -0.03 0.03 0.31 -0.75 4.29 3.84 1kxmA1 GLU 199 HB2 -0.04 0.01 0.06 -0.04 2.09 2.07 1kxmA1 GLU 199 HB3 -0.09 0.11 0.01 -0.04 1.99 1.98 1kxmA1 GLU 199 HG2 -0.11 0.09 -0.02 -0.04 2.34 2.26 1kxmA1 GLU 199 HG3 -0.15 -0.05 -0.06 -0.04 2.34 2.05 1kxmA1 PHE 200 H -0.15 0.20 -0.35 -0.55 8.34 7.48 1kxmA1 PHE 200 HA -0.24 0.11 0.31 -0.75 4.62 4.04 1kxmA1 PHE 200 HB2 -0.37 0.07 -0.08 -0.04 3.15 2.73 1kxmA1 PHE 200 HB3 -0.82 -0.01 0.05 -0.04 3.06 2.24 1kxmA1 PHE 200 HD2 -0.81 0.06 -0.23 -0.04 7.28 6.26 1kxmA1 PHE 200 HE2 -0.17 -0.04 -0.08 -0.04 7.38 7.06 1kxmA1 PHE 200 HZ -0.14 -0.08 -0.01 -0.04 7.32 7.05 1kxmA1 TYR 201 H -0.25 0.32 -0.21 -0.55 8.29 7.60 1kxmA1 TYR 201 HA -0.24 0.07 0.47 -0.75 4.56 4.10 1kxmA1 TYR 201 HB2 -0.09 0.09 -0.01 -0.04 3.06 3.01 1kxmA1 TYR 201 HB3 -0.06 0.11 0.02 -0.04 2.98 3.01 1kxmA1 TYR 201 HD2 -0.18 0.05 0.01 -0.04 7.15 6.99 1kxmA1 TYR 201 HE2 -0.98 0.04 -0.03 -0.04 6.85 5.84 1kxmA1 LEU 202 H 0.02 0.26 -0.14 -0.55 8.37 7.96 1kxmA1 LEU 202 HA 0.02 0.07 0.37 -0.75 4.35 4.05 1kxmA1 LEU 202 HB2 -0.02 0.04 0.14 -0.04 1.64 1.76 1kxmA1 LEU 202 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1kxmA1 LEU 202 HG 0.01 0.02 0.03 -0.04 1.64 1.66 1kxmA1 LEU 202 HD13 0.04 0.11 0.06 -0.04 0.93 1.11 1kxmA1 LEU 202 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 1kxmA1 ASN 203 H -0.07 0.67 -0.14 -0.55 8.53 8.45 1kxmA1 ASN 203 HA 0.04 -0.03 0.31 -0.75 4.76 4.33 1kxmA1 ASN 203 HB2 -0.09 0.13 0.09 -0.04 2.88 2.97 1kxmA1 ASN 203 HB3 0.25 -0.06 -0.09 -0.04 2.79 2.84 1kxmA1 ASN 203 HD21 -0.64 -0.01 -0.06 -0.04 7.03 6.28 1kxmA1 ASN 203 HD22 -0.29 0.04 -0.05 -0.04 7.74 7.40 1kxmA1 LEU 204 H -0.17 0.47 -0.26 -0.55 8.37 7.87 1kxmA1 LEU 204 HA 0.09 -0.05 0.25 -0.75 4.35 3.89 1kxmA1 LEU 204 HB2 -0.23 0.13 0.12 -0.04 1.64 1.62 1kxmA1 LEU 204 HB3 -0.23 -0.04 -0.12 -0.04 1.64 1.20 1kxmA1 LEU 204 HG -0.95 0.12 0.01 -0.04 1.64 0.78 1kxmA1 LEU 204 HD13 -0.54 -0.03 -0.11 -0.04 0.93 0.22 1kxmA1 LEU 204 HD23 -0.62 -0.04 -0.16 -0.04 0.89 0.03 1kxmA1 LEU 205 H 0.02 0.47 -0.27 -0.55 8.37 8.04 1kxmA1 LEU 205 HA 0.03 0.05 0.45 -0.75 4.35 4.13 1kxmA1 LEU 205 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 1kxmA1 LEU 205 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 1kxmA1 LEU 205 HG -0.01 0.07 -0.05 -0.04 1.64 1.61 1kxmA1 LEU 205 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.71 1kxmA1 LEU 205 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1kxmA1 ASN 206 H 0.06 0.50 -0.07 -0.55 8.53 8.47 1kxmA1 ASN 206 HA -0.00 0.14 0.73 -0.75 4.76 4.87 1kxmA1 ASN 206 HB2 -0.00 0.02 -0.03 -0.04 2.88 2.82 1kxmA1 ASN 206 HB3 -0.02 -0.11 0.03 -0.04 2.79 2.65 1kxmA1 ASN 206 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1kxmA1 ASN 206 HD22 0.00 -0.06 -0.07 -0.04 7.74 7.57 1kxmA1 GLU 207 H -0.02 0.59 -0.01 -0.55 8.60 8.61 1kxmA1 GLU 207 HA -0.29 0.05 0.63 -0.75 4.29 3.92 1kxmA1 GLU 207 HB2 -1.64 0.13 -0.09 -0.04 2.09 0.44 1kxmA1 GLU 207 HB3 -1.19 -0.18 -0.07 -0.04 1.99 0.51 1kxmA1 GLU 207 HG2 -0.06 0.09 0.06 -0.04 2.34 2.39 1kxmA1 GLU 207 HG3 -0.12 -0.07 -0.07 -0.04 2.34 2.04 1kxmA1 ASP 208 H -0.40 0.02 0.11 -0.55 8.40 7.59 1kxmA1 ASP 208 HA -0.10 0.19 0.72 -0.75 4.63 4.68 1kxmA1 ASP 208 HB2 -0.10 0.07 0.09 -0.04 2.71 2.73 1kxmA1 ASP 208 HB3 -0.14 -0.16 0.25 -0.04 2.70 2.61 1kxmA1 TRP 209 H 0.19 0.26 0.05 -0.55 7.97 7.93 1kxmA1 TRP 209 HA 0.17 0.14 0.25 -0.75 4.62 4.43 1kxmA1 TRP 209 HB2 0.23 0.00 -0.03 -0.04 3.23 3.39 1kxmA1 TRP 209 HB3 0.37 -0.08 -0.19 -0.04 3.23 3.29 1kxmA1 TRP 209 HD1 0.09 0.07 -0.02 -0.04 7.22 7.31 1kxmA1 TRP 209 HE1 -0.04 0.34 0.06 -0.04 10.20 10.51 1kxmA1 TRP 209 HE3 0.20 -0.02 -0.71 -0.04 7.59 7.02 1kxmA1 TRP 209 HZ2 -0.06 -0.03 -0.58 -0.04 7.44 6.73 1kxmA1 TRP 209 HZ3 0.15 0.06 -0.67 -0.04 7.13 6.64 1kxmA1 TRP 209 HH2 0.07 0.00 -0.33 -0.04 7.19 6.90 1kxmA1 LYS 210 H 0.40 0.82 0.41 -0.55 8.42 9.49 1kxmA1 LYS 210 HA 0.22 0.12 0.87 -0.75 4.32 4.78 1kxmA1 LYS 210 HB2 0.07 0.00 0.06 -0.04 1.87 1.96 1kxmA1 LYS 210 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 1kxmA1 LYS 210 HG2 0.06 -0.02 -0.06 -0.04 1.46 1.39 1kxmA1 LYS 210 HG3 0.12 0.04 -0.54 -0.04 1.46 1.05 1kxmA1 LYS 210 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.58 1kxmA1 LYS 210 HD3 0.02 0.02 0.00 -0.04 1.68 1.69 1kxmA1 LYS 210 HE2 0.11 0.66 0.05 -0.04 2.99 3.76 1kxmA1 LYS 210 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 1kxmA1 LEU 211 H -0.26 0.16 0.11 -0.55 8.37 7.84 1kxmA1 LEU 211 HA -1.02 0.13 0.64 -0.75 4.35 3.34 1kxmA1 LEU 211 HB2 -1.99 -0.01 0.06 -0.04 1.64 -0.35 1kxmA1 LEU 211 HB3 -0.53 -0.01 0.18 -0.04 1.64 1.24 1kxmA1 LEU 211 HG -0.46 0.02 -0.18 -0.04 1.64 0.98 1kxmA1 LEU 211 HD13 -1.09 0.02 -0.10 -0.04 0.93 -0.28 1kxmA1 LEU 211 HD23 -0.32 -0.01 -0.03 -0.04 0.89 0.49 1kxmA1 GLU 212 H -0.29 0.68 0.48 -0.55 8.60 8.93 1kxmA1 GLU 212 HA -0.13 0.16 0.93 -0.75 4.29 4.49 1kxmA1 GLU 212 HB2 -0.05 0.01 -0.01 -0.04 2.09 1.99 1kxmA1 GLU 212 HB3 -0.05 0.01 0.08 -0.04 1.99 1.98 1kxmA1 GLU 212 HG2 -0.05 0.03 -0.27 -0.04 2.34 2.01 1kxmA1 GLU 212 HG3 -0.04 0.14 -0.31 -0.04 2.34 2.08 1kxmA1 LYS 213 H -0.07 0.17 0.17 -0.55 8.42 8.13 1kxmA1 LYS 213 HA -0.08 0.24 0.83 -0.75 4.32 4.55 1kxmA1 LYS 213 HB2 -0.06 -0.03 0.09 -0.04 1.87 1.83 1kxmA1 LYS 213 HB3 -0.06 0.06 -0.06 -0.04 1.79 1.69 1kxmA1 LYS 213 HG2 -0.09 -0.02 -0.22 -0.04 1.46 1.09 1kxmA1 LYS 213 HG3 -0.06 -0.00 -0.07 -0.04 1.46 1.29 1kxmA1 LYS 213 HD2 -0.05 -0.02 -0.14 -0.04 1.69 1.43 1kxmA1 LYS 213 HD3 -0.07 -0.05 -0.50 -0.04 1.68 1.02 1kxmA1 LYS 213 HE2 -0.05 0.06 -0.07 -0.04 2.99 2.89 1kxmA1 LYS 213 HE3 -0.06 -0.04 -0.08 -0.04 2.99 2.77 1kxmA1 ASN 214 H -0.06 0.61 0.26 -0.55 8.53 8.79 1kxmA1 ASN 214 HA -0.03 0.26 0.86 -0.75 4.76 5.10 1kxmA1 ASN 214 HB2 -0.02 -0.11 0.14 -0.04 2.88 2.84 1kxmA1 ASN 214 HB3 -0.01 0.09 0.02 -0.04 2.79 2.85 1kxmA1 ASN 214 HD21 -0.35 0.43 0.15 -0.04 7.03 7.22 1kxmA1 ASN 214 HD22 -0.00 -0.14 0.02 -0.04 7.74 7.57 1kxmA1 ASP 215 H -0.03 0.16 0.12 -0.55 8.40 8.11 1kxmA1 ASP 215 HA -0.03 0.14 0.31 -0.75 4.63 4.29 1kxmA1 ASP 215 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.65 1kxmA1 ASP 215 HB3 -0.02 0.05 0.09 -0.04 2.70 2.78 1kxmA1 ALA 216 H -0.07 -0.02 -0.52 -0.55 8.40 7.24 1kxmA1 ALA 216 HA -0.05 0.23 0.84 -0.75 4.34 4.60 1kxmA1 ALA 216 HB3 -0.10 0.03 0.04 -0.04 1.41 1.33 1kxmA1 ASN 217 H -0.06 0.66 -0.21 -0.55 8.53 8.37 1kxmA1 ASN 217 HA -0.06 0.04 0.28 -0.75 4.76 4.27 1kxmA1 ASN 217 HB2 -0.04 -0.02 -0.33 -0.04 2.88 2.45 1kxmA1 ASN 217 HB3 -0.05 0.14 0.25 -0.04 2.79 3.09 1kxmA1 ASN 217 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 1kxmA1 ASN 217 HD22 -0.03 0.02 0.06 -0.04 7.74 7.74 1kxmA1 ASN 218 H -0.13 -0.03 -0.13 -0.55 8.53 7.70 1kxmA1 ASN 218 HA -0.09 0.21 1.00 -0.75 4.76 5.13 1kxmA1 ASN 218 HB2 -0.42 0.00 0.04 -0.04 2.88 2.47 1kxmA1 ASN 218 HB3 -0.24 0.03 0.07 -0.04 2.79 2.60 1kxmA1 ASN 218 HD21 -0.22 -0.02 0.03 -0.04 7.03 6.78 1kxmA1 ASN 218 HD22 -0.46 0.63 0.20 -0.04 7.74 8.07 1kxmA1 GLU 219 H -0.03 0.13 0.19 -0.55 8.60 8.35 1kxmA1 GLU 219 HA -0.10 0.35 0.93 -0.75 4.29 4.72 1kxmA1 GLU 219 HB2 -0.08 -0.05 0.10 -0.04 2.09 2.02 1kxmA1 GLU 219 HB3 -0.25 0.02 0.02 -0.04 1.99 1.73 1kxmA1 GLU 219 HG2 -0.13 0.04 -0.16 -0.04 2.34 2.05 1kxmA1 GLU 219 HG3 -0.08 -0.02 -0.02 -0.04 2.34 2.18 1kxmA1 GLN 220 H -0.15 0.68 0.43 -0.55 8.47 8.89 1kxmA1 GLN 220 HA 0.04 0.06 0.58 -0.75 4.36 4.28 1kxmA1 GLN 220 HB2 0.13 0.14 0.10 -0.04 2.15 2.48 1kxmA1 GLN 220 HB3 0.30 0.02 -0.08 -0.04 2.02 2.22 1kxmA1 GLN 220 HG2 0.04 0.00 -0.13 -0.04 2.40 2.28 1kxmA1 GLN 220 HG3 0.06 0.03 -0.30 -0.04 2.39 2.14 1kxmA1 GLN 220 HE21 0.10 0.37 -0.04 -0.04 6.97 7.36 1kxmA1 GLN 220 HE22 0.11 0.03 -0.18 -0.04 7.69 7.62 1kxmA1 TRP 221 H 0.22 0.62 0.25 -0.55 7.97 8.51 1kxmA1 TRP 221 HA -0.01 0.26 0.79 -0.75 4.62 4.91 1kxmA1 TRP 221 HB2 -0.38 -0.04 0.06 -0.04 3.23 2.83 1kxmA1 TRP 221 HB3 -0.19 0.02 -0.13 -0.04 3.23 2.89 1kxmA1 TRP 221 HD1 -0.19 0.00 -0.31 -0.04 7.22 6.68 1kxmA1 TRP 221 HE1 -0.16 -0.01 -0.09 -0.04 10.20 9.89 1kxmA1 TRP 221 HE3 -0.16 -0.02 -0.48 -0.04 7.59 6.89 1kxmA1 TRP 221 HZ2 -0.15 -0.01 -0.07 -0.04 7.44 7.17 1kxmA1 TRP 221 HZ3 -0.08 0.09 -0.11 -0.04 7.13 6.99 1kxmA1 TRP 221 HH2 -0.07 0.01 -0.04 -0.04 7.19 7.05 1kxmA1 ASP 222 H 0.31 0.71 0.42 -0.55 8.40 9.29 1kxmA1 ASP 222 HA 0.42 0.30 1.00 -0.75 4.63 5.60 1kxmA1 ASP 222 HB2 0.11 -0.01 0.06 -0.04 2.71 2.82 1kxmA1 ASP 222 HB3 0.12 0.06 0.02 -0.04 2.70 2.86 1kxmA1 SER 223 H 0.17 0.59 0.25 -0.55 8.46 8.92 1kxmA1 SER 223 HA -0.10 0.43 1.00 -0.75 4.49 5.06 1kxmA1 SER 223 HB2 -0.58 -0.03 0.02 -0.04 3.95 3.32 1kxmA1 SER 223 HB3 -1.02 0.07 -0.20 -0.04 3.93 2.74 1kxmA1 LYS 224 H -0.13 0.28 0.21 -0.55 8.42 8.23 1kxmA1 SER 225 H -0.23 0.01 -0.32 -0.55 8.46 7.37 1kxmA1 SER 225 HA -0.22 0.13 0.33 -0.75 4.49 3.97 1kxmA1 SER 225 HB2 -0.76 0.04 0.03 -0.04 3.95 3.22 1kxmA1 SER 225 HB3 -0.27 0.05 0.08 -0.04 3.93 3.75 1kxmA1 GLY 226 H -0.17 0.56 -0.52 -0.55 8.43 7.75 1kxmA1 GLY 226 HA2 -0.06 0.07 0.31 -0.51 4.01 3.82 1kxmA1 GLY 226 HA3 -0.14 0.11 0.57 -0.51 4.01 4.04 1kxmA1 TYR 227 H -0.22 -0.05 -0.18 -0.55 8.29 7.29 1kxmA1 TYR 227 HA 0.11 0.12 0.74 -0.75 4.56 4.77 1kxmA1 TYR 227 HB2 -0.06 -0.11 -0.05 -0.04 3.06 2.80 1kxmA1 TYR 227 HB3 0.35 0.10 0.01 -0.04 2.98 3.40 1kxmA1 TYR 227 HD2 -0.04 -0.01 -0.05 -0.04 7.15 7.00 1kxmA1 TYR 227 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.72 1kxmA1 MET 228 H 0.37 0.30 0.23 -0.55 8.47 8.81 1kxmA1 MET 228 HA 0.46 0.32 0.97 -0.75 4.52 5.51 1kxmA1 MET 228 HB2 0.18 0.08 -0.12 -0.04 2.15 2.25 1kxmA1 MET 228 HB3 0.16 -0.11 0.01 -0.04 2.03 2.05 1kxmA1 MET 228 HG2 0.11 0.04 -0.11 -0.04 2.63 2.64 1kxmA1 MET 228 HG3 0.11 0.08 -0.14 -0.04 2.56 2.57 1kxmA1 MET 228 HE3 0.00 -0.02 -0.28 -0.04 2.10 1.76 1kxmA1 MET 229 H 0.10 0.77 0.35 -0.55 8.47 9.13 1kxmA1 MET 229 HA -0.08 0.16 0.78 -0.75 4.52 4.63 1kxmA1 MET 229 HB2 -0.57 -0.05 -0.01 -0.04 2.15 1.48 1kxmA1 MET 229 HB3 -0.31 -0.03 -0.01 -0.04 2.03 1.63 1kxmA1 MET 229 HG2 -0.94 -0.01 -0.56 -0.04 2.63 1.07 1kxmA1 MET 229 HG3 -1.50 0.01 -0.20 -0.04 2.56 0.82 1kxmA1 MET 229 HE3 -0.36 0.01 -0.09 -0.04 2.10 1.63 1kxmA1 LEU 230 H -0.03 0.16 0.16 -0.55 8.37 8.11 1kxmA1 LEU 230 HA -0.10 0.21 0.75 -0.75 4.35 4.46 1kxmA1 LEU 230 HB2 -0.03 -0.18 0.14 -0.04 1.64 1.53 1kxmA1 LEU 230 HB3 -0.21 0.12 0.18 -0.04 1.64 1.69 1kxmA1 LEU 230 HG -0.21 -0.00 -0.00 -0.04 1.64 1.39 1kxmA1 LEU 230 HD13 -0.12 0.02 -0.01 -0.04 0.93 0.78 1kxmA1 LEU 230 HD23 -0.79 0.01 -0.04 -0.04 0.89 0.04 1kxmA1 PRO 231 HA 0.41 0.00 0.43 -0.51 4.44 4.77 1kxmA1 PRO 231 HB2 0.12 0.14 0.18 -0.04 2.28 2.68 1kxmA1 PRO 231 HB3 0.21 -0.01 0.01 -0.04 2.02 2.20 1kxmA1 PRO 231 HG2 0.15 0.03 0.12 -0.04 2.03 2.28 1kxmA1 PRO 231 HG3 0.13 -0.01 -0.01 -0.04 2.03 2.11 1kxmA1 PRO 231 HD2 -0.06 0.17 0.24 -0.04 3.68 3.98 1kxmA1 PRO 231 HD3 0.08 0.16 0.36 -0.04 3.65 4.21 1kxmA1 THR 232 H 0.06 0.35 -0.06 -0.55 8.28 8.08 1kxmA1 THR 232 HA 0.13 0.08 0.52 -0.75 4.39 4.36 1kxmA1 THR 232 HB 0.15 -0.01 -0.06 -0.04 4.32 4.36 1kxmA1 THR 232 HG23 0.14 0.07 -0.11 -0.04 1.22 1.27 1kxmA1 ASP 233 H 0.07 0.10 -0.27 -0.55 8.40 7.75 1kxmA1 ASP 233 HA 0.17 0.10 0.51 -0.75 4.63 4.65 1kxmA1 ASP 233 HB2 -0.00 0.11 0.21 -0.04 2.71 2.99 1kxmA1 ASP 233 HB3 0.02 0.06 -0.00 -0.04 2.70 2.73 1kxmA1 TYR 234 H 0.01 0.56 -0.11 -0.55 8.29 8.20 1kxmA1 TYR 234 HA -0.52 0.08 0.26 -0.75 4.56 3.62 1kxmA1 TYR 234 HB2 -0.73 0.02 -0.02 -0.04 3.06 2.29 1kxmA1 TYR 234 HB3 -0.44 0.06 0.02 -0.04 2.98 2.58 1kxmA1 TYR 234 HD2 -0.97 -0.01 -0.13 -0.04 7.15 6.00 1kxmA1 TYR 234 HE2 -0.66 0.03 -0.07 -0.04 6.85 6.11 1kxmA1 SER 235 H 0.03 0.41 -0.53 -0.55 8.46 7.83 1kxmA1 SER 235 HA 0.01 -0.04 0.42 -0.75 4.49 4.13 1kxmA1 SER 235 HB2 0.14 -0.37 0.16 -0.04 3.95 3.84 1kxmA1 SER 235 HB3 0.13 0.36 0.16 -0.04 3.93 4.54 1kxmA1 LEU 236 H -0.09 0.61 -0.50 -0.55 8.37 7.85 1kxmA1 LEU 236 HA 0.06 -0.08 0.40 -0.75 4.35 3.98 1kxmA1 LEU 236 HB2 -0.10 0.16 -0.00 -0.04 1.64 1.65 1kxmA1 LEU 236 HB3 -0.04 -0.08 0.01 -0.04 1.64 1.48 1kxmA1 LEU 236 HG -0.03 0.22 0.13 -0.04 1.64 1.92 1kxmA1 LEU 236 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 1kxmA1 LEU 236 HD23 -0.48 -0.06 -0.10 -0.04 0.89 0.21 1kxmA1 ILE 237 H -0.32 0.55 -0.31 -0.55 8.25 7.62 1kxmA1 ILE 237 HA -0.13 0.20 1.01 -0.75 4.18 4.51 1kxmA1 ILE 237 HB -0.26 -0.00 0.08 -0.04 1.89 1.66 1kxmA1 ILE 237 HG12 -0.80 -0.03 0.04 -0.04 1.49 0.65 1kxmA1 ILE 237 HG13 -0.98 0.01 -0.11 -0.04 1.21 0.09 1kxmA1 ILE 237 HG23 -0.20 0.00 -0.18 -0.04 0.93 0.51 1kxmA1 ILE 237 HD13 -0.54 0.01 -0.06 -0.04 0.88 0.25 1kxmA1 GLN 238 H -0.18 0.12 -0.18 -0.55 8.47 7.69 1kxmA1 GLN 238 HA -0.12 0.15 0.59 -0.75 4.36 4.23 1kxmA1 GLN 238 HB2 -0.01 -0.07 0.18 -0.04 2.15 2.20 1kxmA1 GLN 238 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 1kxmA1 GLN 238 HG2 -0.08 0.04 -0.03 -0.04 2.40 2.29 1kxmA1 GLN 238 HG3 -0.37 0.19 -0.09 -0.04 2.39 2.08 1kxmA1 GLN 238 HE21 0.34 -0.02 -0.05 -0.04 6.97 7.19 1kxmA1 GLN 238 HE22 0.26 0.04 -0.05 -0.04 7.69 7.90 1kxmA1 ASP 239 H 0.04 0.48 0.04 -0.55 8.40 8.40 1kxmA1 ASP 239 HA -0.02 0.17 0.73 -0.75 4.63 4.75 1kxmA1 ASP 239 HB2 0.04 -0.05 0.14 -0.04 2.71 2.80 1kxmA1 ASP 239 HB3 0.13 0.07 0.20 -0.04 2.70 3.05 1kxmA1 PRO 240 HA -0.03 0.18 0.32 -0.51 4.44 4.40 1kxmA1 PRO 240 HB2 -0.03 0.02 -0.05 -0.04 2.28 2.19 1kxmA1 PRO 240 HB3 -0.02 0.10 0.09 -0.04 2.02 2.14 1kxmA1 PRO 240 HG2 -0.04 -0.02 0.07 -0.04 2.03 2.00 1kxmA1 PRO 240 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 1kxmA1 PRO 240 HD2 -0.05 0.00 0.26 -0.04 3.68 3.85 1kxmA1 PRO 240 HD3 -0.02 0.33 0.27 -0.04 3.65 4.19 1kxmA1 LYS 241 H -0.09 0.07 -0.21 -0.55 8.42 7.64 1kxmA1 LYS 241 HA -0.04 0.18 0.62 -0.75 4.32 4.33 1kxmA1 LYS 241 HB2 -0.21 -0.05 0.05 -0.04 1.87 1.61 1kxmA1 LYS 241 HB3 -0.08 0.01 -0.02 -0.04 1.79 1.67 1kxmA1 LYS 241 HG2 -0.05 0.06 -0.01 -0.04 1.46 1.41 1kxmA1 LYS 241 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.32 1kxmA1 LYS 241 HD2 -0.12 -0.02 -0.00 -0.04 1.69 1.50 1kxmA1 LYS 241 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.60 1kxmA1 LYS 241 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.93 1kxmA1 LYS 241 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 1kxmA1 TYR 242 H -0.06 0.03 -0.15 -0.55 8.29 7.55 1kxmA1 TYR 242 HA -0.02 0.01 0.47 -0.75 4.56 4.27 1kxmA1 TYR 242 HB2 -0.02 0.05 0.18 -0.04 3.06 3.23 1kxmA1 TYR 242 HB3 -0.01 0.12 0.14 -0.04 2.98 3.19 1kxmA1 TYR 242 HD2 0.01 0.04 -0.03 -0.04 7.15 7.13 1kxmA1 TYR 242 HE2 0.05 -0.03 0.02 -0.04 6.85 6.84 1kxmA1 LEU 243 H 0.05 0.50 -0.15 -0.55 8.37 8.23 1kxmA1 LEU 243 HA -0.02 0.08 0.41 -0.75 4.35 4.07 1kxmA1 LEU 243 HB2 -0.04 0.14 -0.03 -0.04 1.64 1.67 1kxmA1 LEU 243 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.57 1kxmA1 LEU 243 HG -0.04 -0.06 -0.27 -0.04 1.64 1.23 1kxmA1 LEU 243 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 1kxmA1 LEU 243 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 1kxmA1 SER 244 H -0.02 0.36 -0.30 -0.55 8.46 7.95 1kxmA1 SER 244 HA -0.05 0.04 0.45 -0.75 4.49 4.18 1kxmA1 SER 244 HB2 -0.04 0.08 0.07 -0.04 3.95 4.01 1kxmA1 SER 244 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.82 1kxmA1 ILE 245 H -0.04 0.37 -0.34 -0.55 8.25 7.69 1kxmA1 ILE 245 HA -0.29 0.04 0.46 -0.75 4.18 3.63 1kxmA1 ILE 245 HB -0.05 0.13 0.15 -0.04 1.89 2.07 1kxmA1 ILE 245 HG12 -0.10 -0.05 -0.02 -0.04 1.49 1.27 1kxmA1 ILE 245 HG13 -0.06 0.06 0.00 -0.04 1.21 1.17 1kxmA1 ILE 245 HG23 -0.45 -0.02 -0.06 -0.04 0.93 0.36 1kxmA1 ILE 245 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.72 1kxmA1 VAL 246 H -0.06 0.70 0.03 -0.55 8.24 8.37 1kxmA1 VAL 246 HA -0.05 -0.03 0.43 -0.75 4.13 3.73 1kxmA1 VAL 246 HB -0.02 0.16 0.13 -0.04 2.12 2.35 1kxmA1 VAL 246 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.78 1kxmA1 VAL 246 HG23 0.10 0.00 -0.09 -0.04 0.95 0.93 1kxmA1 LYS 247 H -0.08 0.66 -0.21 -0.55 8.42 8.24 1kxmA1 LYS 247 HA -0.04 0.02 0.37 -0.75 4.32 3.91 1kxmA1 LYS 247 HB2 -0.06 0.12 0.12 -0.04 1.87 2.01 1kxmA1 LYS 247 HB3 -0.05 -0.06 -0.02 -0.04 1.79 1.62 1kxmA1 LYS 247 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 1kxmA1 LYS 247 HG3 -0.04 0.12 0.03 -0.04 1.46 1.53 1kxmA1 LYS 247 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 1kxmA1 LYS 247 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 1kxmA1 LYS 247 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1kxmA1 LYS 247 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 1kxmA1 GLU 248 H -0.19 0.33 -0.41 -0.55 8.60 7.77 1kxmA1 GLU 248 HA -0.08 0.03 0.38 -0.75 4.29 3.86 1kxmA1 GLU 248 HB2 -0.16 0.05 0.12 -0.04 2.09 2.06 1kxmA1 GLU 248 HB3 -0.42 0.11 0.20 -0.04 1.99 1.85 1kxmA1 GLU 248 HG2 -0.09 -0.03 -0.23 -0.04 2.34 1.95 1kxmA1 GLU 248 HG3 -0.06 -0.02 -0.00 -0.04 2.34 2.21 1kxmA1 TYR 249 H -0.35 0.61 -0.09 -0.55 8.29 7.91 1kxmA1 TYR 249 HA -0.13 0.02 0.34 -0.75 4.56 4.04 1kxmA1 TYR 249 HB2 -1.18 0.10 0.11 -0.04 3.06 2.05 1kxmA1 TYR 249 HB3 -1.04 -0.07 0.05 -0.04 2.98 1.88 1kxmA1 TYR 249 HD2 -0.30 0.01 -0.17 -0.04 7.15 6.64 1kxmA1 TYR 249 HE2 0.06 -0.03 -0.15 -0.04 6.85 6.69 1kxmA1 ALA 250 H -0.09 0.55 -0.33 -0.55 8.40 7.99 1kxmA1 ALA 250 HA 0.05 -0.02 0.38 -0.75 4.34 4.00 1kxmA1 ALA 250 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 1kxmA1 ASN 251 H -0.01 0.40 -0.55 -0.55 8.53 7.82 1kxmA1 ASN 251 HA 0.00 0.07 0.68 -0.75 4.76 4.77 1kxmA1 ASN 251 HB2 -0.02 0.18 0.11 -0.04 2.88 3.11 1kxmA1 ASN 251 HB3 -0.00 -0.10 0.16 -0.04 2.79 2.81 1kxmA1 ASN 251 HD21 -0.01 -0.07 -0.06 -0.04 7.03 6.85 1kxmA1 ASN 251 HD22 -0.02 0.52 0.06 -0.04 7.74 8.26 1kxmA1 ASP 252 H 0.04 0.39 -0.44 -0.55 8.40 7.85 1kxmA1 ASP 252 HA 0.03 0.06 0.70 -0.75 4.63 4.66 1kxmA1 ASP 252 HB2 0.03 0.19 -0.24 -0.04 2.71 2.66 1kxmA1 ASP 252 HB3 0.09 0.03 0.09 -0.04 2.70 2.87 1kxmA1 GLN 253 H 0.01 0.23 0.06 -0.55 8.47 8.22 1kxmA1 GLN 253 HA 0.08 0.12 0.47 -0.75 4.36 4.27 1kxmA1 GLN 253 HB2 -0.09 -0.02 0.14 -0.04 2.15 2.14 1kxmA1 GLN 253 HB3 -0.24 0.05 0.06 -0.04 2.02 1.85 1kxmA1 GLN 253 HG2 -0.00 -0.05 0.07 -0.04 2.40 2.38 1kxmA1 GLN 253 HG3 -0.01 0.04 0.05 -0.04 2.39 2.42 1kxmA1 GLN 253 HE21 -0.03 0.03 0.02 -0.04 6.97 6.95 1kxmA1 GLN 253 HE22 -0.03 -0.02 0.03 -0.04 7.69 7.63 1kxmA1 ASP 254 H -0.02 0.11 -0.11 -0.55 8.40 7.83 1kxmA1 ASP 254 HA -0.06 0.12 0.33 -0.75 4.63 4.26 1kxmA1 ASP 254 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 1kxmA1 ASP 254 HB3 0.02 -0.01 0.07 -0.04 2.70 2.73 1kxmA1 LYS 255 H 0.09 0.10 -0.27 -0.55 8.42 7.78 1kxmA1 LYS 255 HA 0.10 0.05 0.39 -0.75 4.32 4.10 1kxmA1 LYS 255 HB2 0.10 -0.01 0.06 -0.04 1.87 1.98 1kxmA1 LYS 255 HB3 0.17 0.13 0.09 -0.04 1.79 2.13 1kxmA1 LYS 255 HG2 0.16 0.03 -0.06 -0.04 1.46 1.55 1kxmA1 LYS 255 HG3 0.36 -0.00 -0.23 -0.04 1.46 1.54 1kxmA1 LYS 255 HD2 0.13 -0.05 0.05 -0.04 1.69 1.78 1kxmA1 LYS 255 HD3 0.09 0.00 0.01 -0.04 1.68 1.75 1kxmA1 LYS 255 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 1kxmA1 LYS 255 HE3 0.10 0.02 -0.04 -0.04 2.99 3.03 1kxmA1 PHE 256 H 0.24 0.52 -0.14 -0.55 8.34 8.41 1kxmA1 PHE 256 HA -0.57 -0.01 0.47 -0.75 4.62 3.76 1kxmA1 PHE 256 HB2 -0.19 -0.00 0.16 -0.04 3.15 3.08 1kxmA1 PHE 256 HB3 0.06 0.12 0.20 -0.04 3.06 3.40 1kxmA1 PHE 256 HD2 -0.22 -0.04 -0.02 -0.04 7.28 6.95 1kxmA1 PHE 256 HE2 0.00 0.18 -0.09 -0.04 7.38 7.43 1kxmA1 PHE 256 HZ -0.39 0.01 -0.14 -0.04 7.32 6.76 1kxmA1 PHE 257 H 0.28 0.54 -0.11 -0.55 8.34 8.49 1kxmA1 PHE 257 HA -0.36 0.03 0.40 -0.75 4.62 3.94 1kxmA1 PHE 257 HB2 -0.01 0.07 0.21 -0.04 3.15 3.37 1kxmA1 PHE 257 HB3 -0.05 -0.03 -0.00 -0.04 3.06 2.93 1kxmA1 PHE 257 HD2 -0.06 -0.08 -0.07 -0.04 7.28 7.03 1kxmA1 PHE 257 HE2 0.20 0.05 -0.14 -0.04 7.38 7.45 1kxmA1 PHE 257 HZ 0.21 0.37 0.04 -0.04 7.32 7.91 1kxmA1 LYS 258 H 0.11 0.51 -0.17 -0.55 8.42 8.32 1kxmA1 LYS 258 HA 0.03 0.05 0.39 -0.75 4.32 4.05 1kxmA1 LYS 258 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 1kxmA1 LYS 258 HB3 0.07 0.07 0.18 -0.04 1.79 2.07 1kxmA1 LYS 258 HG2 0.03 0.01 -0.59 -0.04 1.46 0.88 1kxmA1 LYS 258 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.40 1kxmA1 LYS 258 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 1kxmA1 LYS 258 HD3 0.06 0.00 0.01 -0.04 1.68 1.72 1kxmA1 ASP 259 H 0.02 0.66 -0.04 -0.55 8.40 8.50 1kxmA1 ASP 259 HA 0.03 -0.00 0.48 -0.75 4.63 4.38 1kxmA1 ASP 259 HB2 -0.04 0.11 0.16 -0.04 2.71 2.90 1kxmA1 ASP 259 HB3 0.11 -0.07 -0.03 -0.04 2.70 2.67 1kxmA1 PHE 260 H -0.13 0.91 -0.04 -0.55 8.34 8.53 1kxmA1 PHE 260 HA -0.10 -0.04 0.39 -0.75 4.62 4.11 1kxmA1 PHE 260 HB2 -0.74 0.01 0.04 -0.04 3.15 2.42 1kxmA1 PHE 260 HB3 -0.53 0.09 0.07 -0.04 3.06 2.65 1kxmA1 PHE 260 HD2 -0.20 0.14 -0.20 -0.04 7.28 6.98 1kxmA1 PHE 260 HE2 -0.43 0.05 -0.02 -0.04 7.38 6.94 1kxmA1 PHE 260 HZ -0.72 0.00 -0.03 -0.04 7.32 6.53 1kxmA1 SER 261 H -0.03 0.58 -0.23 -0.55 8.46 8.23 1kxmA1 SER 261 HA -0.04 0.02 0.33 -0.75 4.49 4.04 1kxmA1 SER 261 HB2 -0.04 0.06 0.12 -0.04 3.95 4.05 1kxmA1 SER 261 HB3 -0.02 0.03 0.22 -0.04 3.93 4.12 1kxmA1 LYS 262 H -0.04 0.47 -0.10 -0.55 8.42 8.20 1kxmA1 LYS 262 HA -0.05 0.02 0.39 -0.75 4.32 3.93 1kxmA1 LYS 262 HB2 -0.02 0.08 0.17 -0.04 1.87 2.05 1kxmA1 LYS 262 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.68 1kxmA1 LYS 262 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1kxmA1 LYS 262 HG3 -0.01 0.15 0.12 -0.04 1.46 1.67 1kxmA1 LYS 262 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 1kxmA1 LYS 262 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1kxmA1 LYS 262 HE2 0.02 -0.03 -0.24 -0.04 2.99 2.70 1kxmA1 LYS 262 HE3 0.01 0.08 0.06 -0.04 2.99 3.10 1kxmA1 ALA 263 H -0.09 0.57 -0.13 -0.55 8.40 8.20 1kxmA1 ALA 263 HA -0.04 0.02 0.35 -0.75 4.34 3.91 1kxmA1 ALA 263 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.37 1kxmA1 PHE 264 H -0.25 0.75 -0.11 -0.55 8.34 8.18 1kxmA1 PHE 264 HA -0.24 0.01 0.54 -0.75 4.62 4.17 1kxmA1 PHE 264 HB2 -1.31 0.06 0.09 -0.04 3.15 1.95 1kxmA1 PHE 264 HB3 -0.41 0.08 0.06 -0.04 3.06 2.75 1kxmA1 PHE 264 HD2 -0.10 0.01 -0.05 -0.04 7.28 7.10 1kxmA1 PHE 264 HE2 0.14 -0.02 -0.19 -0.04 7.38 7.28 1kxmA1 PHE 264 HZ 0.15 -0.03 -0.03 -0.04 7.32 7.37 1kxmA1 GLU 265 H -0.06 0.62 -0.05 -0.55 8.60 8.56 1kxmA1 GLU 265 HA -0.12 0.03 0.45 -0.75 4.29 3.89 1kxmA1 GLU 265 HB2 -0.03 0.07 0.12 -0.04 2.09 2.20 1kxmA1 GLU 265 HB3 -0.07 0.02 0.15 -0.04 1.99 2.05 1kxmA1 GLU 265 HG2 -0.12 -0.03 -0.34 -0.04 2.34 1.80 1kxmA1 GLU 265 HG3 -0.11 -0.01 -0.01 -0.04 2.34 2.17 1kxmA1 LYS 266 H -0.08 0.63 -0.11 -0.55 8.42 8.31 1kxmA1 LYS 266 HA -0.10 -0.02 0.36 -0.75 4.32 3.81 1kxmA1 LYS 266 HB2 -0.05 0.01 0.14 -0.04 1.87 1.93 1kxmA1 LYS 266 HB3 -0.04 0.09 0.18 -0.04 1.79 1.98 1kxmA1 LYS 266 HG2 -0.04 0.06 -0.19 -0.04 1.46 1.25 1kxmA1 LYS 266 HG3 -0.05 -0.06 0.02 -0.04 1.46 1.33 1kxmA1 LYS 266 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 1kxmA1 LYS 266 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 1kxmA1 LYS 266 HE2 0.08 0.12 -0.01 -0.04 2.99 3.13 1kxmA1 LYS 266 HE3 0.04 -0.05 0.03 -0.04 2.99 2.98 1kxmA1 LEU 267 H -0.07 0.59 -0.20 -0.55 8.37 8.14 1kxmA1 LEU 267 HA 0.02 0.03 0.44 -0.75 4.35 4.08 1kxmA1 LEU 267 HB2 0.08 0.02 0.16 -0.04 1.64 1.86 1kxmA1 LEU 267 HB3 -0.08 0.12 0.22 -0.04 1.64 1.85 1kxmA1 LEU 267 HG 0.17 -0.01 -0.22 -0.04 1.64 1.55 1kxmA1 LEU 267 HD13 0.47 -0.01 -0.01 -0.04 0.93 1.33 1kxmA1 LEU 267 HD23 0.40 -0.02 -0.00 -0.04 0.89 1.22 1kxmA1 LEU 268 H -0.22 0.54 -0.15 -0.55 8.37 8.00 1kxmA1 LEU 268 HA -0.08 -0.02 0.45 -0.75 4.35 3.94 1kxmA1 LEU 268 HB2 -0.17 0.15 0.14 -0.04 1.64 1.72 1kxmA1 LEU 268 HB3 -0.05 -0.12 0.10 -0.04 1.64 1.52 1kxmA1 LEU 268 HG -0.70 0.15 0.06 -0.04 1.64 1.11 1kxmA1 LEU 268 HD13 -0.17 -0.04 -0.02 -0.04 0.93 0.66 1kxmA1 LEU 268 HD23 -0.08 -0.05 0.01 -0.04 0.89 0.73 1kxmA1 GLU 269 H -0.14 0.39 -0.52 -0.55 8.60 7.78 1kxmA1 GLU 269 HA -0.06 0.11 0.86 -0.75 4.29 4.44 1kxmA1 GLU 269 HB2 -0.09 0.06 0.03 -0.04 2.09 2.05 1kxmA1 GLU 269 HB3 0.11 -0.08 0.06 -0.04 1.99 2.05 1kxmA1 GLU 269 HG2 -0.05 -0.05 -0.11 -0.04 2.34 2.09 1kxmA1 GLU 269 HG3 -0.13 0.14 -0.17 -0.04 2.34 2.14 1kxmA1 ASN 270 H -0.30 0.39 -0.03 -0.55 8.53 8.04 1kxmA1 ASN 270 HA -0.69 -0.05 0.46 -0.75 4.76 3.74 1kxmA1 ASN 270 HB2 -0.64 0.15 0.22 -0.04 2.88 2.57 1kxmA1 ASN 270 HB3 -2.78 -0.07 -0.05 -0.04 2.79 -0.14 1kxmA1 ASN 270 HD21 0.11 0.12 0.01 -0.04 7.03 7.23 1kxmA1 ASN 270 HD22 0.06 -0.04 0.09 -0.04 7.74 7.81 1kxmA1 GLY 271 H -0.58 0.13 0.18 -0.55 8.43 7.61 1kxmA1 GLY 271 HA2 0.09 0.02 0.32 -0.51 4.01 3.93 1kxmA1 GLY 271 HA3 -0.28 0.14 0.63 -0.51 4.01 3.99 1kxmA1 ILE 272 H -0.25 0.47 -0.09 -0.55 8.25 7.83 1kxmA1 ILE 272 HA -0.28 0.22 0.81 -0.75 4.18 4.19 1kxmA1 ILE 272 HB -0.31 0.11 0.08 -0.04 1.89 1.72 1kxmA1 ILE 272 HG12 0.04 -0.09 -0.19 -0.04 1.49 1.21 1kxmA1 ILE 272 HG13 -0.14 0.13 -0.31 -0.04 1.21 0.84 1kxmA1 ILE 272 HG23 -0.78 -0.03 -0.28 -0.04 0.93 -0.21 1kxmA1 ILE 272 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.68 1kxmA1 THR 273 H -0.28 0.78 0.38 -0.55 8.28 8.61 1kxmA1 THR 273 HA -0.13 0.12 0.83 -0.75 4.39 4.46 1kxmA1 THR 273 HB -0.14 -0.06 0.04 -0.04 4.32 4.12 1kxmA1 THR 273 HG23 -0.05 -0.01 -0.18 -0.04 1.22 0.93 1kxmA1 PHE 274 H 0.06 0.21 0.11 -0.55 8.34 8.16 1kxmA1 PHE 274 HA -0.06 0.16 0.96 -0.75 4.62 4.92 1kxmA1 PHE 274 HB2 -0.09 -0.03 0.10 -0.04 3.15 3.09 1kxmA1 PHE 274 HB3 -0.10 0.09 -0.03 -0.04 3.06 2.98 1kxmA1 PHE 274 HD2 -0.13 0.01 -0.03 -0.04 7.28 7.09 1kxmA1 PHE 274 HE2 -0.22 0.12 -0.10 -0.04 7.38 7.15 1kxmA1 PHE 274 HZ -0.26 0.01 -0.13 -0.04 7.32 6.90 1kxmA1 PRO 275 HA 0.01 0.03 0.42 -0.51 4.44 4.39 1kxmA1 PRO 275 HB2 0.03 -0.09 0.00 -0.04 2.28 2.19 1kxmA1 PRO 275 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 1kxmA1 PRO 275 HG2 0.02 0.13 0.11 -0.04 2.03 2.25 1kxmA1 PRO 275 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1kxmA1 PRO 275 HD2 0.07 0.08 0.26 -0.04 3.68 4.06 1kxmA1 PRO 275 HD3 -0.05 0.29 0.29 -0.04 3.65 4.14 1kxmA1 LYS 276 H 0.01 0.14 0.18 -0.55 8.42 8.20 1kxmA1 LYS 276 HA 0.00 0.16 0.41 -0.75 4.32 4.14 1kxmA1 LYS 276 HB2 -0.00 0.04 0.14 -0.04 1.87 2.00 1kxmA1 LYS 276 HB3 0.00 -0.07 0.13 -0.04 1.79 1.81 1kxmA1 ASP 277 H 0.01 -0.06 -0.34 -0.55 8.40 7.46 1kxmA1 ASP 277 HA 0.00 0.03 0.28 -0.75 4.63 4.18 1kxmA1 ASP 277 HB2 0.01 -0.11 0.02 -0.04 2.71 2.60 1kxmA1 ASP 277 HB3 0.02 0.05 -0.14 -0.04 2.70 2.59 1kxmA1 ALA 278 H 0.02 0.51 -0.37 -0.55 8.40 8.01 1kxmA1 ALA 278 HA 0.02 -0.03 0.24 -0.75 4.34 3.82 1kxmA1 ALA 278 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1kxmA1 PRO 279 HA -0.05 0.01 0.53 -0.51 4.44 4.41 1kxmA1 PRO 279 HB2 -0.33 0.08 -0.03 -0.04 2.28 1.97 1kxmA1 PRO 279 HB3 0.04 -0.05 0.12 -0.04 2.02 2.09 1kxmA1 PRO 279 HG2 0.07 -0.05 0.05 -0.04 2.03 2.07 1kxmA1 PRO 279 HG3 0.08 0.04 0.09 -0.04 2.03 2.20 1kxmA1 PRO 279 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 1kxmA1 PRO 279 HD3 0.03 0.10 0.17 -0.04 3.65 3.90 1kxmA1 SER 280 H -0.11 0.01 0.14 -0.55 8.46 7.95 1kxmA1 SER 280 HA -0.22 0.14 0.52 -0.75 4.49 4.17 1kxmA1 SER 280 HB2 -0.11 -0.07 0.03 -0.04 3.95 3.75 1kxmA1 SER 280 HB3 -0.14 0.06 0.08 -0.04 3.93 3.88 1kxmA1 PRO 281 HA -0.51 0.07 0.33 -0.51 4.44 3.82 1kxmA1 PRO 281 HB2 -0.17 -0.03 -0.09 -0.04 2.28 1.94 1kxmA1 PRO 281 HB3 -0.24 0.01 -0.18 -0.04 2.02 1.56 1kxmA1 PRO 281 HG2 -0.22 0.02 -0.01 -0.04 2.03 1.78 1kxmA1 PRO 281 HG3 -0.38 0.08 -0.04 -0.04 2.03 1.65 1kxmA1 PRO 281 HD2 -0.19 0.05 0.14 -0.04 3.68 3.64 1kxmA1 PRO 281 HD3 -0.26 0.17 0.16 -0.04 3.65 3.68 1kxmA1 PHE 282 H -0.33 0.67 0.36 -0.55 8.34 8.50 1kxmA1 PHE 282 HA -0.13 0.08 0.75 -0.75 4.62 4.57 1kxmA1 PHE 282 HB2 -0.21 0.08 0.15 -0.04 3.15 3.13 1kxmA1 PHE 282 HB3 -0.56 -0.07 -0.08 -0.04 3.06 2.31 1kxmA1 PHE 282 HD2 0.27 0.03 -0.05 -0.04 7.28 7.49 1kxmA1 PHE 282 HE2 -0.06 -0.05 -0.04 -0.04 7.38 7.19 1kxmA1 PHE 282 HZ 0.20 -0.01 -0.09 -0.04 7.32 7.38 1kxmA1 ILE 283 H -0.04 0.20 0.06 -0.55 8.25 7.92 1kxmA1 ILE 283 HA -0.11 0.20 0.86 -0.75 4.18 4.38 1kxmA1 ILE 283 HB -0.05 -0.03 0.10 -0.04 1.89 1.87 1kxmA1 ILE 283 HG12 -0.04 0.04 -0.25 -0.04 1.49 1.19 1kxmA1 ILE 283 HG13 -0.06 0.02 -0.29 -0.04 1.21 0.84 1kxmA1 ILE 283 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 1kxmA1 ILE 283 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 1kxmA1 PHE 284 H -0.12 0.22 -0.04 -0.55 8.34 7.85 1kxmA1 PHE 284 HA -0.04 0.01 0.45 -0.75 4.62 4.29 1kxmA1 PHE 284 HB2 -0.45 0.03 -0.01 -0.04 3.15 2.68 1kxmA1 PHE 284 HB3 -0.97 0.08 -0.04 -0.04 3.06 2.09 1kxmA1 PHE 284 HD2 -0.21 0.03 -0.07 -0.04 7.28 6.99 1kxmA1 PHE 284 HE2 -0.33 0.02 -0.10 -0.04 7.38 6.93 1kxmA1 PHE 284 HZ 0.28 -0.04 -0.12 -0.04 7.32 7.41 1kxmA1 LYS 285 H 0.02 0.07 0.14 -0.55 8.42 8.10 1kxmA1 LYS 285 HA -0.02 0.09 0.66 -0.75 4.32 4.29 1kxmA1 LYS 285 HB2 0.00 -0.02 0.04 -0.04 1.87 1.86 1kxmA1 LYS 285 HB3 0.01 0.02 -0.01 -0.04 1.79 1.78 1kxmA1 LYS 285 HG2 0.04 0.03 -0.02 -0.04 1.46 1.47 1kxmA1 LYS 285 HG3 0.12 -0.03 0.05 -0.04 1.46 1.56 1kxmA1 LYS 285 HD2 0.05 0.00 -0.02 -0.04 1.69 1.69 1kxmA1 LYS 285 HD3 0.10 -0.04 -0.01 -0.04 1.68 1.69 1kxmA1 LYS 285 HE2 0.04 -0.01 -0.11 -0.04 2.99 2.86 1kxmA1 LYS 285 HE3 0.03 0.00 -0.14 -0.04 2.99 2.84 1kxmA1 THR 286 H 0.01 0.10 0.11 -0.55 8.28 7.96 1kxmA1 THR 286 HA 0.21 0.19 0.50 -0.75 4.39 4.54 1kxmA1 THR 286 HB 0.12 -0.01 0.13 -0.04 4.32 4.52 1kxmA1 THR 286 HG23 0.10 0.06 -0.02 -0.04 1.22 1.33 1kxmA1 LEU 287 H 0.18 0.22 0.12 -0.55 8.37 8.35 1kxmA1 LEU 287 HA 0.08 0.11 0.49 -0.75 4.35 4.27 1kxmA1 LEU 287 HB2 0.07 -0.01 0.13 -0.04 1.64 1.80 1kxmA1 LEU 287 HB3 0.06 0.15 -0.03 -0.04 1.64 1.78 1kxmA1 LEU 287 HG 0.09 -0.02 0.04 -0.04 1.64 1.71 1kxmA1 LEU 287 HD13 0.03 0.01 -0.18 -0.04 0.93 0.76 1kxmA1 LEU 287 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1kxmA1 GLU 288 H 0.07 0.14 -0.06 -0.55 8.60 8.20 1kxmA1 GLU 288 HA 0.04 0.13 0.42 -0.75 4.29 4.13 1kxmA1 GLU 288 HB2 0.05 0.07 0.09 -0.04 2.09 2.25 1kxmA1 GLU 288 HB3 0.05 -0.04 0.10 -0.04 1.99 2.06 1kxmA1 GLU 288 HG2 0.04 0.00 -0.24 -0.04 2.34 2.10 1kxmA1 GLU 288 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1kxmA1 GLU 289 H 0.05 -0.01 -0.41 -0.55 8.60 7.68 1kxmA1 GLU 289 HA 0.03 0.11 0.50 -0.75 4.29 4.17 1kxmA1 GLU 289 HB2 0.03 -0.01 0.05 -0.04 2.09 2.13 1kxmA1 GLU 289 HB3 0.03 0.03 -0.00 -0.04 1.99 2.00 1kxmA1 GLU 289 HG2 0.03 0.05 0.04 -0.04 2.34 2.41 1kxmA1 GLU 289 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 1kxmA1 GLN 290 H 0.04 0.25 -0.52 -0.55 8.47 7.69 1kxmA1 GLN 290 HA 0.03 0.12 0.62 -0.75 4.36 4.37 1kxmA1 GLN 290 HB2 0.04 -0.01 0.05 -0.04 2.15 2.19 1kxmA1 GLN 290 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 1kxmA1 GLN 290 HG2 0.03 -0.05 -0.05 -0.04 2.40 2.29 1kxmA1 GLN 290 HG3 0.02 0.02 -0.16 -0.04 2.39 2.24 1kxmA1 GLN 290 HE21 0.05 -0.07 -0.18 -0.04 6.97 6.73 1kxmA1 GLN 290 HE22 0.05 0.27 -0.68 -0.04 7.69 7.29 1kxmA1 GLY 291 H 0.03 0.28 -0.38 -0.55 8.43 7.81 1kxmA1 GLY 291 HA2 0.03 0.01 0.28 -0.51 4.01 3.81 1kxmA1 GLY 291 HA3 0.02 0.02 0.46 -0.51 4.01 4.00 1kxmA1 LEU 292 H 0.04 0.47 -0.19 -0.55 8.37 8.14 1kxmA1 LEU 292 HA 0.02 0.25 0.58 -0.75 4.35 4.45 1kxmA1 LEU 292 HB2 0.04 -0.08 0.03 -0.04 1.64 1.60 1kxmA1 LEU 292 HB3 0.03 -0.00 0.01 -0.04 1.64 1.64 1kxmA1 LEU 292 HG 0.03 0.12 -0.33 -0.04 1.64 1.42 1kxmA1 LEU 292 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1kxmA1 LEU 292 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81