============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 2 0.900 23.048 9.788 126.763 -99.200 -91.000 TYR 6 0.840 32.456 13.625 114.199 -99.200 -91.000 PHE 7 1.000 25.265 19.429 112.809 -99.200 -91.000 TYR 21 0.840 36.056 19.299 105.882 -99.200 -91.000 TYR 26 0.840 28.052 20.306 117.277 -99.200 -91.000 PHE 32 1.000 33.266 14.657 120.051 -99.200 -91.000 PHE 35 1.000 40.797 19.738 109.281 -99.200 -91.000 TYR 44 0.840 38.429 16.378 113.087 -99.200 -91.000 TRP 50 1.040 34.266 15.454 127.592 -99.200 -91.000 TRP6 50 1.020 33.896 14.133 125.668 -99.200 -91.000 TYR 58 0.840 40.207 10.859 118.550 -99.200 -91.000 TRP 59 1.040 43.929 14.413 119.599 -99.200 -91.000 TRP6 59 1.020 41.773 15.369 119.548 -99.200 -91.000 TRP 72 1.040 33.196 12.382 98.962 -99.200 -91.000 TRP6 72 1.020 31.184 13.602 99.237 -99.200 -91.000 PHE 73 1.000 32.124 17.743 102.496 -99.200 -91.000 TYR 83 0.840 25.483 16.529 89.335 -99.200 -91.000 TYR 84 0.840 21.761 22.288 91.523 -99.200 -91.000 HIS 92 0.900 28.149 28.383 93.586 -99.200 -91.000 TRP 106 1.040 22.810 4.374 127.603 -99.200 -91.000 TRP6 106 1.020 25.033 5.171 127.535 -99.200 -91.000 TYR 112 0.840 19.283 11.196 112.736 -99.200 -91.000 PHE 115 1.000 26.223 14.134 101.834 -99.200 -91.000 TYR 117 0.840 25.399 23.381 95.296 -99.200 -91.000 TYR 122 0.840 22.458 17.238 95.693 -99.200 -91.000 TRP 132 1.040 21.286 6.702 98.845 -99.200 -91.000 TRP6 132 1.020 22.776 7.854 100.284 -99.200 -91.000 TRP 146 1.040 26.217 8.925 95.661 -99.200 -91.000 TRP6 146 1.020 25.884 10.359 97.519 -99.200 -91.000 HIS 154 0.900 32.163 4.058 103.493 -99.200 -91.000 TYR 155 0.840 28.120 7.528 102.885 -99.200 -91.000 TYR 158 0.840 30.728 6.928 110.997 -99.200 -91.000 TRP 166 1.040 35.641 5.462 117.921 -99.200 -91.000 TRP6 166 1.020 37.596 6.126 119.078 -99.200 -91.000 HIS 168 0.900 27.510 2.540 123.501 -99.200 -91.000 TYR 170 0.840 34.137 10.259 121.225 -99.200 -91.000 HIS 187 0.900 16.385 38.454 137.034 -99.200 -91.000 HIS 190 0.900 6.342 46.912 136.753 -99.200 -91.000 HIS 191 0.900 11.652 45.705 132.097 -99.200 -91.000 TRP 203 1.040 14.895 39.037 132.924 -99.200 -91.000 TRP6 203 1.020 16.221 39.707 131.072 -99.200 -91.000 PHE 207 1.000 18.620 28.135 130.419 -99.200 -91.000 TYR 208 0.840 25.283 21.776 129.823 -99.200 -91.000 TRP 216 1.040 5.335 35.347 132.229 -99.200 -91.000 TRP6 216 1.020 5.277 36.518 134.283 -99.200 -91.000 PHE 240 1.000 23.150 26.757 125.867 -99.200 -91.000 TRP 243 1.040 14.220 37.956 127.341 -99.200 -91.000 TRP6 243 1.020 12.339 38.553 126.028 -99.200 -91.000 TYR 256 0.840 -1.148 38.961 134.502 -99.200 -91.000 TYR 261 0.840 7.210 23.816 134.302 -99.200 -91.000 HIS 262 0.900 17.783 23.243 133.130 -99.200 -91.000 TRP 273 1.040 6.181 43.740 140.005 -99.200 -91.000 TRP6 273 1.020 8.449 44.390 139.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wbyA1 PRO 2 HA -0.23 0.05 0.13 -0.51 4.44 3.88 1wbyA1 PRO 2 HB2 -0.15 -0.02 -0.09 -0.04 2.28 1.98 1wbyA1 PRO 2 HB3 -0.11 -0.08 0.03 -0.04 2.02 1.81 1wbyA1 PRO 2 HG2 -0.18 0.00 -0.03 -0.04 2.03 1.78 1wbyA1 PRO 2 HG3 -0.12 -0.04 -0.01 -0.04 2.03 1.83 1wbyA1 PRO 2 HD2 -0.22 0.03 0.07 -0.04 3.68 3.53 1wbyA1 PRO 2 HD3 -0.12 -0.04 0.03 -0.04 3.65 3.48 1wbyA1 HIS 3 H -0.22 0.48 0.26 -0.55 8.41 8.39 1wbyA1 HIS 3 HA -0.18 0.16 0.59 -0.75 4.63 4.44 1wbyA1 HIS 3 HB2 -0.59 -0.05 -0.03 -0.04 3.26 2.55 1wbyA1 HIS 3 HB3 -0.34 -0.06 0.08 -0.04 3.20 2.84 1wbyA1 HIS 3 HD2 -1.16 -0.02 -0.19 -0.04 6.97 5.55 1wbyA1 HIS 3 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1wbyA1 SER 4 H -0.00 0.22 0.25 -0.55 8.46 8.38 1wbyA1 SER 4 HA 0.01 0.26 1.02 -0.75 4.49 5.03 1wbyA1 SER 4 HB2 0.00 0.13 0.04 -0.04 3.95 4.08 1wbyA1 SER 4 HB3 -0.03 0.03 -0.28 -0.04 3.93 3.61 1wbyA1 MET 5 H 0.09 0.59 0.40 -0.55 8.47 9.00 1wbyA1 MET 5 HA 0.13 0.29 0.78 -0.75 4.52 4.96 1wbyA1 MET 5 HB2 0.16 0.00 0.15 -0.04 2.15 2.43 1wbyA1 MET 5 HB3 0.22 -0.08 0.18 -0.04 2.03 2.31 1wbyA1 MET 5 HG2 0.42 -0.06 -0.07 -0.04 2.63 2.88 1wbyA1 MET 5 HG3 0.25 0.23 0.23 -0.04 2.56 3.23 1wbyA1 MET 5 HE3 0.47 -0.00 0.01 -0.04 2.10 2.53 1wbyA1 ARG 6 H 0.19 0.57 0.36 -0.55 8.46 9.02 1wbyA1 ARG 6 HA 0.31 0.31 0.97 -0.75 4.34 5.18 1wbyA1 ARG 6 HB2 0.13 -0.09 -0.03 -0.04 1.90 1.87 1wbyA1 ARG 6 HB3 0.49 0.03 -0.12 -0.04 1.80 2.16 1wbyA1 ARG 6 HG2 0.08 -0.06 -0.47 -0.04 1.67 1.18 1wbyA1 ARG 6 HG3 0.18 -0.01 -0.18 -0.04 1.67 1.62 1wbyA1 ARG 6 HD2 0.21 -0.03 -0.16 -0.04 3.22 3.19 1wbyA1 ARG 6 HD3 0.16 0.15 -0.01 -0.04 3.22 3.47 1wbyA1 TYR 7 H 0.48 0.66 0.38 -0.55 8.29 9.26 1wbyA1 TYR 7 HA 0.29 0.30 1.00 -0.75 4.56 5.39 1wbyA1 TYR 7 HB2 0.19 -0.03 0.10 -0.04 3.06 3.28 1wbyA1 TYR 7 HB3 0.17 0.00 -0.07 -0.04 2.98 3.04 1wbyA1 TYR 7 HD2 0.21 -0.02 -0.24 -0.04 7.15 7.06 1wbyA1 TYR 7 HE2 0.10 -0.01 -0.12 -0.04 6.85 6.77 1wbyA1 PHE 8 H 0.43 0.79 0.32 -0.55 8.34 9.32 1wbyA1 PHE 8 HA 0.12 0.28 1.11 -0.75 4.62 5.38 1wbyA1 PHE 8 HB2 0.26 0.01 0.19 -0.04 3.15 3.57 1wbyA1 PHE 8 HB3 0.11 0.02 0.01 -0.04 3.06 3.16 1wbyA1 PHE 8 HD2 0.09 -0.07 -0.41 -0.04 7.28 6.85 1wbyA1 PHE 8 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 1wbyA1 PHE 8 HZ -0.14 0.01 -0.11 -0.04 7.32 7.04 1wbyA1 GLU 9 H 0.13 0.71 0.42 -0.55 8.60 9.31 1wbyA1 GLU 9 HA -0.10 0.35 1.21 -0.75 4.29 5.00 1wbyA1 GLU 9 HB2 0.18 -0.06 0.07 -0.04 2.09 2.24 1wbyA1 GLU 9 HB3 -0.22 0.02 0.02 -0.04 1.99 1.77 1wbyA1 GLU 9 HG2 0.12 -0.02 -0.15 -0.04 2.34 2.25 1wbyA1 GLU 9 HG3 0.20 -0.06 -0.38 -0.04 2.34 2.07 1wbyA1 THR 10 H -0.33 0.60 0.40 -0.55 8.28 8.40 1wbyA1 THR 10 HA 0.08 0.24 0.95 -0.75 4.39 4.91 1wbyA1 THR 10 HB -0.05 -0.05 0.11 -0.04 4.32 4.29 1wbyA1 THR 10 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 1wbyA1 ALA 11 H 0.19 0.71 0.39 -0.55 8.40 9.15 1wbyA1 ALA 11 HA 0.09 0.45 1.03 -0.75 4.34 5.16 1wbyA1 ALA 11 HB3 0.29 -0.02 0.02 -0.04 1.41 1.66 1wbyA1 VAL 12 H 0.09 0.68 0.28 -0.55 8.24 8.74 1wbyA1 VAL 12 HA 0.09 0.25 1.17 -0.75 4.13 4.89 1wbyA1 VAL 12 HB 0.04 -0.06 0.11 -0.04 2.12 2.17 1wbyA1 VAL 12 HG13 0.02 0.03 -0.14 -0.04 0.97 0.84 1wbyA1 VAL 12 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.76 1wbyA1 SER 13 H 0.10 0.67 0.35 -0.55 8.46 9.04 1wbyA1 SER 13 HA 0.08 0.06 0.62 -0.75 4.49 4.50 1wbyA1 SER 13 HB2 0.16 -0.11 0.26 -0.04 3.95 4.23 1wbyA1 SER 13 HB3 0.11 0.17 -0.03 -0.04 3.93 4.15 1wbyA1 ARG 14 H 0.05 0.23 0.14 -0.55 8.46 8.32 1wbyA1 ARG 14 HA 0.01 0.19 0.88 -0.75 4.34 4.67 1wbyA1 ARG 14 HB2 0.03 0.05 0.06 -0.04 1.90 2.00 1wbyA1 ARG 14 HB3 0.02 0.06 -0.05 -0.04 1.80 1.78 1wbyA1 ARG 14 HG2 0.01 0.01 -0.09 -0.04 1.67 1.57 1wbyA1 ARG 14 HG3 0.03 0.01 -0.24 -0.04 1.67 1.43 1wbyA1 ARG 14 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1wbyA1 ARG 14 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 1wbyA1 PRO 15 HA 0.01 0.06 0.61 -0.51 4.44 4.61 1wbyA1 PRO 15 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 1wbyA1 PRO 15 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.96 1wbyA1 PRO 15 HG2 -0.02 0.00 0.00 -0.04 2.03 1.98 1wbyA1 PRO 15 HG3 -0.02 0.06 -0.26 -0.04 2.03 1.77 1wbyA1 PRO 15 HD2 -0.00 0.07 0.18 -0.04 3.68 3.88 1wbyA1 PRO 15 HD3 -0.01 0.25 0.18 -0.04 3.65 4.04 1wbyA1 GLY 16 H 0.02 0.17 0.17 -0.55 8.43 8.25 1wbyA1 GLY 16 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 1wbyA1 GLY 16 HA3 0.01 0.13 0.52 -0.51 4.01 4.16 1wbyA1 LEU 17 H 0.02 0.42 -0.21 -0.55 8.37 8.05 1wbyA1 LEU 17 HA 0.01 0.12 0.86 -0.75 4.35 4.58 1wbyA1 LEU 17 HB2 0.02 -0.01 -0.17 -0.04 1.64 1.44 1wbyA1 LEU 17 HB3 0.02 0.08 -0.05 -0.04 1.64 1.65 1wbyA1 LEU 17 HG 0.02 -0.04 0.03 -0.04 1.64 1.60 1wbyA1 LEU 17 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 1wbyA1 LEU 17 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1wbyA1 GLU 18 H 0.02 0.11 0.15 -0.55 8.60 8.33 1wbyA1 GLU 18 HA 0.02 0.16 0.62 -0.75 4.29 4.34 1wbyA1 GLU 18 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1wbyA1 GLU 18 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 1wbyA1 GLU 18 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.23 1wbyA1 GLU 18 HG3 0.02 0.05 -0.34 -0.04 2.34 2.03 1wbyA1 GLU 19 H 0.03 0.02 -0.01 -0.55 8.60 8.08 1wbyA1 GLU 19 HA 0.04 0.21 0.88 -0.75 4.29 4.66 1wbyA1 GLU 19 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 1wbyA1 GLU 19 HB3 0.05 0.14 -0.00 -0.04 1.99 2.13 1wbyA1 GLU 19 HG2 0.03 -0.11 -0.08 -0.04 2.34 2.14 1wbyA1 GLU 19 HG3 0.03 0.01 0.00 -0.04 2.34 2.35 1wbyA1 PRO 20 HA 0.07 0.19 0.69 -0.51 4.44 4.88 1wbyA1 PRO 20 HB2 0.15 -0.00 -0.20 -0.04 2.28 2.18 1wbyA1 PRO 20 HB3 0.12 0.00 -0.16 -0.04 2.02 1.94 1wbyA1 PRO 20 HG2 0.13 -0.01 -0.02 -0.04 2.03 2.09 1wbyA1 PRO 20 HG3 0.14 0.00 -0.05 -0.04 2.03 2.09 1wbyA1 PRO 20 HD2 0.07 0.05 0.24 -0.04 3.68 3.99 1wbyA1 PRO 20 HD3 0.07 0.24 0.18 -0.04 3.65 4.10 1wbyA1 ARG 21 H 0.06 0.44 0.25 -0.55 8.46 8.67 1wbyA1 ARG 21 HA 0.07 0.06 0.65 -0.75 4.34 4.36 1wbyA1 ARG 21 HB2 0.03 0.07 0.11 -0.04 1.90 2.06 1wbyA1 ARG 21 HB3 0.04 -0.03 0.20 -0.04 1.80 1.97 1wbyA1 ARG 21 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 1wbyA1 ARG 21 HG3 0.01 -0.02 -0.32 -0.04 1.67 1.30 1wbyA1 ARG 21 HD2 0.01 -0.07 0.01 -0.04 3.22 3.12 1wbyA1 ARG 21 HD3 -0.00 0.07 -0.01 -0.04 3.22 3.24 1wbyA1 TYR 22 H 0.18 0.15 0.16 -0.55 8.29 8.23 1wbyA1 TYR 22 HA -0.04 0.40 1.12 -0.75 4.56 5.29 1wbyA1 TYR 22 HB2 -0.01 0.05 -0.06 -0.04 3.06 3.00 1wbyA1 TYR 22 HB3 0.09 -0.03 0.11 -0.04 2.98 3.11 1wbyA1 TYR 22 HD2 -0.19 -0.02 -0.18 -0.04 7.15 6.71 1wbyA1 TYR 22 HE2 -0.68 -0.04 -0.16 -0.04 6.85 5.92 1wbyA1 ILE 23 H -0.40 0.73 0.36 -0.55 8.25 8.38 1wbyA1 ILE 23 HA -0.17 0.28 1.09 -0.75 4.18 4.63 1wbyA1 ILE 23 HB -0.12 -0.02 0.13 -0.04 1.89 1.83 1wbyA1 ILE 23 HG12 -0.08 -0.03 0.00 -0.04 1.49 1.33 1wbyA1 ILE 23 HG13 -0.07 -0.06 -0.28 -0.04 1.21 0.76 1wbyA1 ILE 23 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 1wbyA1 ILE 23 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 1wbyA1 SER 24 H -0.15 0.60 0.35 -0.55 8.46 8.72 1wbyA1 SER 24 HA -0.09 0.35 1.12 -0.75 4.49 5.11 1wbyA1 SER 24 HB2 -0.18 0.00 -0.09 -0.04 3.95 3.64 1wbyA1 SER 24 HB3 -0.05 -0.05 0.06 -0.04 3.93 3.85 1wbyA1 VAL 25 H 0.10 0.67 0.33 -0.55 8.24 8.79 1wbyA1 VAL 25 HA -0.10 0.22 1.12 -0.75 4.13 4.62 1wbyA1 VAL 25 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 1wbyA1 VAL 25 HG13 -0.54 0.04 0.01 -0.04 0.97 0.45 1wbyA1 VAL 25 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 1wbyA1 GLY 26 H -0.36 0.40 0.22 -0.55 8.43 8.13 1wbyA1 GLY 26 HA2 -0.64 0.32 1.12 -0.51 4.01 4.30 1wbyA1 GLY 26 HA3 -0.96 -0.04 0.37 -0.51 4.01 2.87 1wbyA1 TYR 27 H 0.06 0.72 0.42 -0.55 8.29 8.94 1wbyA1 TYR 27 HA 0.20 0.36 0.79 -0.75 4.56 5.15 1wbyA1 TYR 27 HB2 -0.09 -0.06 -0.05 -0.04 3.06 2.82 1wbyA1 TYR 27 HB3 -0.02 -0.13 -0.26 -0.04 2.98 2.52 1wbyA1 TYR 27 HD2 -0.20 0.02 -0.50 -0.04 7.15 6.43 1wbyA1 TYR 27 HE2 -0.30 0.02 -0.12 -0.04 6.85 6.41 1wbyA1 VAL 28 H 0.23 0.70 0.22 -0.55 8.24 8.84 1wbyA1 VAL 28 HA 0.03 0.25 0.96 -0.75 4.13 4.62 1wbyA1 VAL 28 HB 0.04 0.04 0.13 -0.04 2.12 2.29 1wbyA1 VAL 28 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 1wbyA1 VAL 28 HG23 -0.65 -0.02 -0.05 -0.04 0.95 0.19 1wbyA1 ASP 29 H 0.04 0.70 0.27 -0.55 8.40 8.85 1wbyA1 ASP 29 HA 0.01 -0.03 0.35 -0.75 4.63 4.21 1wbyA1 ASP 29 HB2 0.07 0.12 -0.14 -0.04 2.71 2.73 1wbyA1 ASP 29 HB3 0.05 0.08 0.26 -0.04 2.70 3.04 1wbyA1 ASN 30 H 0.08 -0.01 -0.52 -0.55 8.53 7.53 1wbyA1 ASN 30 HA -0.07 -0.05 0.11 -0.75 4.76 3.99 1wbyA1 ASN 30 HB2 -0.02 0.33 0.09 -0.04 2.88 3.24 1wbyA1 ASN 30 HB3 -0.06 -0.03 0.13 -0.04 2.79 2.79 1wbyA1 ASN 30 HD21 -0.08 -0.02 -0.16 -0.04 7.03 6.73 1wbyA1 ASN 30 HD22 -0.07 0.12 -0.18 -0.04 7.74 7.56 1wbyA1 LYS 31 H 0.23 0.32 -0.31 -0.55 8.42 8.10 1wbyA1 LYS 31 HA 0.28 0.13 0.88 -0.75 4.32 4.87 1wbyA1 LYS 31 HB2 0.31 0.06 -0.03 -0.04 1.87 2.17 1wbyA1 LYS 31 HB3 0.27 0.12 0.11 -0.04 1.79 2.25 1wbyA1 LYS 31 HG2 0.31 -0.04 -0.04 -0.04 1.46 1.65 1wbyA1 LYS 31 HG3 0.24 0.13 -0.30 -0.04 1.46 1.49 1wbyA1 LYS 31 HD2 0.20 -0.08 0.11 -0.04 1.69 1.87 1wbyA1 LYS 31 HD3 0.27 0.02 0.04 -0.04 1.68 1.97 1wbyA1 LYS 31 HE2 0.07 -0.04 0.05 -0.04 2.99 3.03 1wbyA1 LYS 31 HE3 0.13 -0.06 0.03 -0.04 2.99 3.05 1wbyA1 GLU 32 H 0.18 0.15 0.13 -0.55 8.60 8.52 1wbyA1 GLU 32 HA -0.46 0.24 0.68 -0.75 4.29 4.00 1wbyA1 GLU 32 HB2 -0.24 -0.02 0.11 -0.04 2.09 1.89 1wbyA1 GLU 32 HB3 -0.05 0.02 0.16 -0.04 1.99 2.08 1wbyA1 GLU 32 HG2 -0.17 -0.02 -0.26 -0.04 2.34 1.85 1wbyA1 GLU 32 HG3 -0.39 0.09 0.12 -0.04 2.34 2.12 1wbyA1 PHE 33 H -0.19 0.39 0.37 -0.55 8.34 8.35 1wbyA1 PHE 33 HA -0.25 0.18 0.82 -0.75 4.62 4.62 1wbyA1 PHE 33 HB2 -0.67 -0.06 0.06 -0.04 3.15 2.44 1wbyA1 PHE 33 HB3 0.00 0.11 -0.17 -0.04 3.06 2.96 1wbyA1 PHE 33 HD2 -0.39 0.02 -0.26 -0.04 7.28 6.61 1wbyA1 PHE 33 HE2 -0.60 0.01 -0.16 -0.04 7.38 6.58 1wbyA1 PHE 33 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.16 1wbyA1 VAL 34 H -0.61 0.21 0.35 -0.55 8.24 7.64 1wbyA1 VAL 34 HA -0.09 0.40 0.81 -0.75 4.13 4.49 1wbyA1 VAL 34 HB 0.23 -0.04 0.06 -0.04 2.12 2.33 1wbyA1 VAL 34 HG13 -0.22 -0.00 -0.21 -0.04 0.97 0.49 1wbyA1 VAL 34 HG23 -0.64 -0.04 -0.12 -0.04 0.95 0.11 1wbyA1 ARG 35 H 0.23 0.24 0.29 -0.55 8.46 8.66 1wbyA1 ARG 35 HA -0.00 0.27 0.96 -0.75 4.34 4.81 1wbyA1 ARG 35 HB2 -0.11 0.08 -0.26 -0.04 1.90 1.56 1wbyA1 ARG 35 HB3 -0.08 0.03 -0.05 -0.04 1.80 1.65 1wbyA1 ARG 35 HG2 -0.11 -0.06 -0.23 -0.04 1.67 1.23 1wbyA1 ARG 35 HG3 -0.09 0.08 0.03 -0.04 1.67 1.65 1wbyA1 ARG 35 HD2 -0.10 0.01 -0.05 -0.04 3.22 3.04 1wbyA1 ARG 35 HD3 -0.09 0.00 -0.08 -0.04 3.22 3.00 1wbyA1 PHE 36 H -0.10 0.77 0.43 -0.55 8.34 8.88 1wbyA1 PHE 36 HA -0.30 0.29 0.81 -0.75 4.62 4.67 1wbyA1 PHE 36 HB2 -1.65 -0.03 -0.11 -0.04 3.15 1.33 1wbyA1 PHE 36 HB3 -0.62 -0.07 0.10 -0.04 3.06 2.43 1wbyA1 PHE 36 HD2 -0.14 -0.08 -0.40 -0.04 7.28 6.62 1wbyA1 PHE 36 HE2 0.08 0.08 -0.25 -0.04 7.38 7.25 1wbyA1 PHE 36 HZ 0.01 0.07 -0.16 -0.04 7.32 7.20 1wbyA1 ASP 37 H -0.74 0.33 0.14 -0.55 8.40 7.59 1wbyA1 ASP 37 HA -0.16 0.26 0.92 -0.75 4.63 4.90 1wbyA1 ASP 37 HB2 -0.17 0.06 -0.08 -0.04 2.71 2.48 1wbyA1 ASP 37 HB3 -0.22 -0.02 0.13 -0.04 2.70 2.54 1wbyA1 SER 38 H -0.00 0.58 0.29 -0.55 8.46 8.77 1wbyA1 SER 38 HA -0.14 0.09 0.39 -0.75 4.49 4.07 1wbyA1 SER 38 HB2 0.13 0.08 0.15 -0.04 3.95 4.28 1wbyA1 SER 38 HB3 0.36 0.02 0.20 -0.04 3.93 4.47 1wbyA1 ASP 39 H -0.09 -0.05 -0.29 -0.55 8.40 7.42 1wbyA1 ASP 39 HA -0.04 0.18 0.61 -0.75 4.63 4.63 1wbyA1 ASP 39 HB2 -0.06 -0.09 0.02 -0.04 2.71 2.55 1wbyA1 ASP 39 HB3 -0.05 0.03 -0.06 -0.04 2.70 2.58 1wbyA1 ALA 40 H -0.17 0.10 -0.27 -0.55 8.40 7.51 1wbyA1 ALA 40 HA -0.10 -0.02 0.31 -0.75 4.34 3.78 1wbyA1 ALA 40 HB3 -0.19 -0.01 -0.01 -0.04 1.41 1.16 1wbyA1 GLU 41 H -0.08 0.04 0.10 -0.55 8.60 8.11 1wbyA1 GLU 41 HA -0.04 0.14 0.47 -0.75 4.29 4.10 1wbyA1 GLU 41 HB2 -0.05 -0.02 0.14 -0.04 2.09 2.13 1wbyA1 GLU 41 HB3 -0.05 -0.07 0.11 -0.04 1.99 1.94 1wbyA1 GLU 41 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 1wbyA1 GLU 41 HG3 -0.03 0.00 0.04 -0.04 2.34 2.32 1wbyA1 ASN 42 H -0.07 0.04 -0.04 -0.55 8.53 7.92 1wbyA1 ASN 42 HA -0.03 0.31 0.80 -0.75 4.76 5.08 1wbyA1 ASN 42 HB2 -0.03 -0.02 0.01 -0.04 2.88 2.81 1wbyA1 ASN 42 HB3 -0.04 -0.06 0.11 -0.04 2.79 2.75 1wbyA1 ASN 42 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1wbyA1 ASN 42 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1wbyA1 PRO 43 HA -0.36 0.05 0.38 -0.51 4.44 4.01 1wbyA1 PRO 43 HB2 0.08 -0.06 0.12 -0.04 2.28 2.38 1wbyA1 PRO 43 HB3 -0.24 -0.02 0.05 -0.04 2.02 1.78 1wbyA1 PRO 43 HG2 0.02 -0.02 0.07 -0.04 2.03 2.05 1wbyA1 PRO 43 HG3 -0.07 0.31 -0.06 -0.04 2.03 2.17 1wbyA1 PRO 43 HD2 0.00 0.02 0.10 -0.04 3.68 3.75 1wbyA1 PRO 43 HD3 -0.03 0.39 -0.06 -0.04 3.65 3.91 1wbyA1 ARG 44 H -0.26 0.31 0.35 -0.55 8.46 8.31 1wbyA1 ARG 44 HA 0.31 0.04 0.57 -0.75 4.34 4.50 1wbyA1 ARG 44 HB2 0.16 -0.04 0.13 -0.04 1.90 2.11 1wbyA1 ARG 44 HB3 0.07 0.05 -0.23 -0.04 1.80 1.65 1wbyA1 ARG 44 HG2 -0.06 0.11 -0.04 -0.04 1.67 1.64 1wbyA1 ARG 44 HG3 -0.04 0.07 -0.29 -0.04 1.67 1.36 1wbyA1 ARG 44 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 1wbyA1 ARG 44 HD3 -0.08 -0.04 -0.04 -0.04 3.22 3.02 1wbyA1 TYR 45 H 0.50 0.08 0.16 -0.55 8.29 8.48 1wbyA1 TYR 45 HA 0.24 0.28 0.73 -0.75 4.56 5.05 1wbyA1 TYR 45 HB2 0.39 -0.04 0.10 -0.04 3.06 3.47 1wbyA1 TYR 45 HB3 0.61 0.01 -0.11 -0.04 2.98 3.46 1wbyA1 TYR 45 HD2 0.14 -0.06 -0.33 -0.04 7.15 6.85 1wbyA1 TYR 45 HE2 0.01 0.02 -0.19 -0.04 6.85 6.65 1wbyA1 GLU 46 H 0.15 0.40 0.42 -0.55 8.60 9.02 1wbyA1 GLU 46 HA -0.53 0.19 0.94 -0.75 4.29 4.13 1wbyA1 GLU 46 HB2 -0.14 -0.04 0.04 -0.04 2.09 1.91 1wbyA1 GLU 46 HB3 -0.23 0.06 0.06 -0.04 1.99 1.83 1wbyA1 GLU 46 HG2 -0.12 0.11 -0.17 -0.04 2.34 2.13 1wbyA1 GLU 46 HG3 -0.15 -0.07 -0.00 -0.04 2.34 2.08 1wbyA1 PRO 47 HA 0.08 0.16 0.71 -0.51 4.44 4.88 1wbyA1 PRO 47 HB2 -0.12 0.03 -0.05 -0.04 2.28 2.09 1wbyA1 PRO 47 HB3 0.10 0.04 0.03 -0.04 2.02 2.14 1wbyA1 PRO 47 HG2 -0.29 0.02 0.07 -0.04 2.03 1.80 1wbyA1 PRO 47 HG3 -0.38 0.07 0.04 -0.04 2.03 1.71 1wbyA1 PRO 47 HD2 -0.64 0.10 0.26 -0.04 3.68 3.36 1wbyA1 PRO 47 HD3 -1.93 0.14 0.15 -0.04 3.65 1.97 1wbyA1 ARG 48 H -0.16 0.57 0.24 -0.55 8.46 8.57 1wbyA1 ARG 48 HA -0.12 0.16 0.68 -0.75 4.34 4.31 1wbyA1 ARG 48 HB2 -0.14 -0.12 -0.57 -0.04 1.90 1.03 1wbyA1 ARG 48 HB3 -0.10 0.00 -0.06 -0.04 1.80 1.60 1wbyA1 ARG 48 HG2 -0.11 0.11 -0.67 -0.04 1.67 0.96 1wbyA1 ARG 48 HG3 -0.14 -0.04 -0.43 -0.04 1.67 1.02 1wbyA1 ARG 48 HD2 -0.11 0.15 -0.12 -0.04 3.22 3.10 1wbyA1 ARG 48 HD3 -0.11 -0.04 -0.21 -0.04 3.22 2.83 1wbyA1 ALA 49 H -0.25 0.15 0.18 -0.55 8.40 7.94 1wbyA1 ALA 49 HA -0.12 0.22 0.65 -0.75 4.34 4.33 1wbyA1 ALA 49 HB3 -0.45 0.06 0.08 -0.04 1.41 1.05 1wbyA1 PRO 50 HA -0.06 0.09 0.30 -0.51 4.44 4.26 1wbyA1 PRO 50 HB2 0.10 0.03 0.08 -0.04 2.28 2.45 1wbyA1 PRO 50 HB3 0.03 0.06 0.09 -0.04 2.02 2.15 1wbyA1 PRO 50 HG2 0.05 0.09 0.08 -0.04 2.03 2.22 1wbyA1 PRO 50 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 1wbyA1 PRO 50 HD2 0.12 0.09 0.19 -0.04 3.68 4.04 1wbyA1 PRO 50 HD3 -0.02 0.23 0.22 -0.04 3.65 4.04 1wbyA1 TRP 51 H 0.14 0.18 -0.09 -0.55 7.97 7.65 1wbyA1 TRP 51 HA 0.07 0.08 0.40 -0.75 4.62 4.42 1wbyA1 TRP 51 HB2 0.07 0.11 -0.08 -0.04 3.23 3.29 1wbyA1 TRP 51 HB3 0.05 0.02 0.13 -0.04 3.23 3.39 1wbyA1 TRP 51 HD1 0.04 0.01 0.06 -0.04 7.22 7.28 1wbyA1 TRP 51 HE1 0.05 0.08 -0.00 -0.04 10.20 10.29 1wbyA1 TRP 51 HE3 0.11 -0.02 -0.26 -0.04 7.59 7.38 1wbyA1 TRP 51 HZ2 -0.08 0.06 -0.05 -0.04 7.44 7.33 1wbyA1 TRP 51 HZ3 0.02 -0.05 -0.03 -0.04 7.13 7.02 1wbyA1 TRP 51 HH2 -0.78 -0.05 -0.06 -0.04 7.19 6.26 1wbyA1 MET 52 H -0.31 0.38 -0.73 -0.55 8.47 7.26 1wbyA1 MET 52 HA 0.03 0.12 0.78 -0.75 4.52 4.70 1wbyA1 MET 52 HB2 -0.22 0.22 0.20 -0.04 2.15 2.31 1wbyA1 MET 52 HB3 0.22 -0.05 0.13 -0.04 2.03 2.29 1wbyA1 MET 52 HG2 -1.40 -0.04 -0.05 -0.04 2.63 1.09 1wbyA1 MET 52 HG3 -0.22 0.13 0.08 -0.04 2.56 2.50 1wbyA1 MET 52 HE3 -0.33 -0.01 -0.00 -0.04 2.10 1.71 1wbyA1 GLU 53 H 0.06 0.68 0.14 -0.55 8.60 8.93 1wbyA1 GLU 53 HA 0.18 0.10 0.63 -0.75 4.29 4.44 1wbyA1 GLU 53 HB2 0.07 0.10 0.17 -0.04 2.09 2.39 1wbyA1 GLU 53 HB3 0.07 -0.02 0.09 -0.04 1.99 2.08 1wbyA1 GLU 53 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 1wbyA1 GLU 53 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 1wbyA1 GLN 54 H 0.15 0.13 -0.39 -0.55 8.47 7.81 1wbyA1 GLN 54 HA 0.12 0.05 0.43 -0.75 4.36 4.20 1wbyA1 GLN 54 HB2 0.18 0.06 -0.06 -0.04 2.15 2.29 1wbyA1 GLN 54 HB3 0.12 -0.04 0.11 -0.04 2.02 2.17 1wbyA1 GLN 54 HG2 0.14 -0.05 0.02 -0.04 2.40 2.47 1wbyA1 GLN 54 HG3 0.21 -0.00 -0.02 -0.04 2.39 2.54 1wbyA1 GLN 54 HE21 0.18 0.28 0.20 -0.04 6.97 7.58 1wbyA1 GLN 54 HE22 0.29 -0.17 0.13 -0.04 7.69 7.89 1wbyA1 GLU 55 H 0.17 0.37 -0.61 -0.55 8.60 7.98 1wbyA1 GLU 55 HA 0.05 0.07 0.88 -0.75 4.29 4.53 1wbyA1 GLU 55 HB2 -0.38 0.07 0.10 -0.04 2.09 1.84 1wbyA1 GLU 55 HB3 -0.48 -0.12 0.07 -0.04 1.99 1.43 1wbyA1 GLU 55 HG2 -0.11 0.05 -0.02 -0.04 2.34 2.23 1wbyA1 GLU 55 HG3 -1.04 -0.05 0.01 -0.04 2.34 1.22 1wbyA1 GLY 56 H 0.11 0.07 0.17 -0.55 8.43 8.24 1wbyA1 GLY 56 HA2 0.19 0.24 0.54 -0.51 4.01 4.46 1wbyA1 GLY 56 HA3 0.14 -0.00 0.37 -0.51 4.01 4.01 1wbyA1 PRO 57 HA 0.41 0.11 0.28 -0.51 4.44 4.72 1wbyA1 PRO 57 HB2 0.13 0.02 -0.00 -0.04 2.28 2.39 1wbyA1 PRO 57 HB3 0.15 0.07 0.11 -0.04 2.02 2.31 1wbyA1 PRO 57 HG2 0.10 0.07 0.10 -0.04 2.03 2.26 1wbyA1 PRO 57 HG3 0.14 0.11 0.13 -0.04 2.03 2.37 1wbyA1 PRO 57 HD2 0.13 0.08 0.19 -0.04 3.68 4.03 1wbyA1 PRO 57 HD3 0.15 0.20 0.27 -0.04 3.65 4.23 1wbyA1 GLU 58 H 0.14 0.12 -0.34 -0.55 8.60 7.97 1wbyA1 GLU 58 HA 0.09 0.10 0.46 -0.75 4.29 4.19 1wbyA1 GLU 58 HB2 0.10 0.02 -0.04 -0.04 2.09 2.14 1wbyA1 GLU 58 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 1wbyA1 GLU 58 HG2 0.07 0.06 0.01 -0.04 2.34 2.44 1wbyA1 GLU 58 HG3 0.08 0.01 0.02 -0.04 2.34 2.41 1wbyA1 TYR 59 H 0.14 0.39 -0.14 -0.55 8.29 8.14 1wbyA1 TYR 59 HA -0.16 0.04 0.37 -0.75 4.56 4.07 1wbyA1 TYR 59 HB2 -0.13 -0.04 0.11 -0.04 3.06 2.96 1wbyA1 TYR 59 HB3 -0.52 0.22 0.10 -0.04 2.98 2.74 1wbyA1 TYR 59 HD2 -1.20 0.02 -0.13 -0.04 7.15 5.79 1wbyA1 TYR 59 HE2 -1.09 0.00 -0.09 -0.04 6.85 5.63 1wbyA1 TRP 60 H 0.06 0.30 -0.14 -0.55 7.97 7.64 1wbyA1 TRP 60 HA 0.07 -0.00 0.33 -0.75 4.62 4.26 1wbyA1 TRP 60 HB2 0.11 0.07 0.06 -0.04 3.23 3.43 1wbyA1 TRP 60 HB3 0.13 0.08 0.08 -0.04 3.23 3.48 1wbyA1 TRP 60 HD1 0.13 -0.05 -0.19 -0.04 7.22 7.07 1wbyA1 TRP 60 HE1 0.05 0.27 0.01 -0.04 10.20 10.49 1wbyA1 TRP 60 HE3 0.21 -0.08 -0.16 -0.04 7.59 7.53 1wbyA1 TRP 60 HZ2 -0.08 0.26 0.02 -0.04 7.44 7.60 1wbyA1 TRP 60 HZ3 0.11 -0.09 -0.36 -0.04 7.13 6.74 1wbyA1 TRP 60 HH2 -0.10 -0.01 -0.07 -0.04 7.19 6.97 1wbyA1 GLU 61 H 0.18 0.36 -0.38 -0.55 8.60 8.22 1wbyA1 GLU 61 HA 0.13 0.05 0.54 -0.75 4.29 4.26 1wbyA1 GLU 61 HB2 0.12 0.13 0.15 -0.04 2.09 2.45 1wbyA1 GLU 61 HB3 0.07 0.09 0.17 -0.04 1.99 2.27 1wbyA1 GLU 61 HG2 0.06 -0.02 0.00 -0.04 2.34 2.35 1wbyA1 GLU 61 HG3 0.04 -0.02 -0.12 -0.04 2.34 2.20 1wbyA1 ARG 62 H -0.06 0.61 -0.04 -0.55 8.46 8.41 1wbyA1 ARG 62 HA -0.06 0.03 0.53 -0.75 4.34 4.09 1wbyA1 ARG 62 HB2 -0.08 0.07 0.15 -0.04 1.90 2.00 1wbyA1 ARG 62 HB3 -0.27 0.09 0.15 -0.04 1.80 1.73 1wbyA1 ARG 62 HG2 -0.15 -0.05 -0.05 -0.04 1.67 1.38 1wbyA1 ARG 62 HG3 -0.07 -0.01 0.05 -0.04 1.67 1.60 1wbyA1 ARG 62 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.09 1wbyA1 ARG 62 HD3 -0.05 0.00 -0.02 -0.04 3.22 3.12 1wbyA1 GLU 63 H -0.27 0.57 -0.08 -0.55 8.60 8.28 1wbyA1 GLU 63 HA -0.33 0.03 0.43 -0.75 4.29 3.66 1wbyA1 GLU 63 HB2 -0.21 0.07 0.11 -0.04 2.09 2.01 1wbyA1 GLU 63 HB3 -0.69 -0.06 -0.06 -0.04 1.99 1.14 1wbyA1 GLU 63 HG2 -1.38 0.18 -0.02 -0.04 2.34 1.08 1wbyA1 GLU 63 HG3 -1.10 -0.03 -0.09 -0.04 2.34 1.08 1wbyA1 THR 64 H 0.14 0.60 -0.08 -0.55 8.28 8.40 1wbyA1 THR 64 HA 0.27 -0.05 0.47 -0.75 4.39 4.33 1wbyA1 THR 64 HB 0.16 0.10 0.23 -0.04 4.32 4.77 1wbyA1 THR 64 HG23 0.24 -0.00 0.04 -0.04 1.22 1.45 1wbyA1 GLN 65 H 0.03 0.51 -0.21 -0.55 8.47 8.25 1wbyA1 GLN 65 HA 0.01 0.03 0.49 -0.75 4.36 4.13 1wbyA1 GLN 65 HB2 -0.01 0.22 0.23 -0.04 2.15 2.55 1wbyA1 GLN 65 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 1wbyA1 GLN 65 HG2 0.01 0.02 0.04 -0.04 2.40 2.43 1wbyA1 GLN 65 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 1wbyA1 GLN 65 HE21 0.05 0.00 -0.03 -0.04 6.97 6.96 1wbyA1 GLN 65 HE22 0.05 0.14 0.06 -0.04 7.69 7.89 1wbyA1 LYS 66 H -0.07 0.50 -0.15 -0.55 8.42 8.15 1wbyA1 LYS 66 HA -0.08 -0.00 0.47 -0.75 4.32 3.96 1wbyA1 LYS 66 HB2 -0.12 0.24 0.18 -0.04 1.87 2.13 1wbyA1 LYS 66 HB3 -0.12 -0.08 -0.04 -0.04 1.79 1.50 1wbyA1 LYS 66 HG2 -0.13 -0.06 0.03 -0.04 1.46 1.26 1wbyA1 LYS 66 HG3 -0.11 0.03 0.08 -0.04 1.46 1.43 1wbyA1 LYS 66 HD2 -0.22 0.11 -0.13 -0.04 1.69 1.41 1wbyA1 LYS 66 HD3 -0.26 -0.03 0.02 -0.04 1.68 1.36 1wbyA1 LYS 66 HE2 -0.20 -0.03 -0.03 -0.04 2.99 2.68 1wbyA1 LYS 66 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 1wbyA1 ALA 67 H -0.10 0.46 -0.28 -0.55 8.40 7.93 1wbyA1 ALA 67 HA -0.27 -0.03 0.38 -0.75 4.34 3.66 1wbyA1 ALA 67 HB3 -0.91 0.05 0.03 -0.04 1.41 0.53 1wbyA1 LYS 68 H -0.15 0.48 -0.14 -0.55 8.42 8.06 1wbyA1 LYS 68 HA -0.10 0.03 0.48 -0.75 4.32 3.97 1wbyA1 LYS 68 HB2 -0.03 0.08 0.05 -0.04 1.87 1.94 1wbyA1 LYS 68 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 1wbyA1 LYS 68 HG2 -0.01 0.33 0.19 -0.04 1.46 1.92 1wbyA1 LYS 68 HG3 0.03 -0.04 0.04 -0.04 1.46 1.44 1wbyA1 LYS 68 HD2 0.08 -0.03 0.04 -0.04 1.69 1.73 1wbyA1 LYS 68 HD3 0.12 -0.08 -0.03 -0.04 1.68 1.65 1wbyA1 LYS 68 HE2 0.17 0.01 -0.03 -0.04 2.99 3.11 1wbyA1 LYS 68 HE3 0.09 -0.06 -0.00 -0.04 2.99 2.99 1wbyA1 GLY 69 H -0.08 0.41 -0.23 -0.55 8.43 7.99 1wbyA1 GLY 69 HA2 -0.00 0.04 0.59 -0.51 4.01 4.13 1wbyA1 GLY 69 HA3 -0.03 0.08 0.30 -0.51 4.01 3.84 1wbyA1 GLN 70 H -0.15 0.50 -0.07 -0.55 8.47 8.20 1wbyA1 GLN 70 HA 0.11 -0.01 0.45 -0.75 4.36 4.16 1wbyA1 GLN 70 HB2 -0.46 0.12 0.13 -0.04 2.15 1.90 1wbyA1 GLN 70 HB3 -0.14 -0.07 -0.04 -0.04 2.02 1.73 1wbyA1 GLN 70 HG2 -0.08 0.24 -0.02 -0.04 2.40 2.49 1wbyA1 GLN 70 HG3 0.02 -0.05 -0.09 -0.04 2.39 2.23 1wbyA1 GLN 70 HE21 -0.05 -0.02 -0.08 -0.04 6.97 6.79 1wbyA1 GLN 70 HE22 0.13 -0.01 -0.09 -0.04 7.69 7.69 1wbyA1 GLU 71 H -0.38 0.69 -0.12 -0.55 8.60 8.24 1wbyA1 GLU 71 HA -0.33 -0.02 0.39 -0.75 4.29 3.58 1wbyA1 GLU 71 HB2 -0.10 0.15 0.19 -0.04 2.09 2.29 1wbyA1 GLU 71 HB3 -0.02 -0.00 0.00 -0.04 1.99 1.92 1wbyA1 GLU 71 HG2 -0.04 -0.08 0.03 -0.04 2.34 2.22 1wbyA1 GLU 71 HG3 -0.43 0.18 0.02 -0.04 2.34 2.08 1wbyA1 GLN 72 H 0.01 0.41 -0.24 -0.55 8.47 8.10 1wbyA1 GLN 72 HA 0.05 0.04 0.45 -0.75 4.36 4.14 1wbyA1 GLN 72 HB2 0.06 0.11 0.13 -0.04 2.15 2.41 1wbyA1 GLN 72 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 1wbyA1 GLN 72 HG2 0.01 0.31 0.15 -0.04 2.40 2.83 1wbyA1 GLN 72 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 1wbyA1 GLN 72 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1wbyA1 GLN 72 HE22 0.01 0.10 0.04 -0.04 7.69 7.79 1wbyA1 TRP 73 H 0.28 0.48 -0.16 -0.55 7.97 8.02 1wbyA1 TRP 73 HA -0.02 0.02 0.50 -0.75 4.62 4.36 1wbyA1 TRP 73 HB2 0.00 0.11 0.11 -0.04 3.23 3.42 1wbyA1 TRP 73 HB3 0.10 0.08 0.12 -0.04 3.23 3.48 1wbyA1 TRP 73 HD1 -0.06 0.03 -0.01 -0.04 7.22 7.14 1wbyA1 TRP 73 HE1 -0.10 -0.00 -0.04 -0.04 10.20 10.02 1wbyA1 TRP 73 HE3 -0.68 0.08 -0.44 -0.04 7.59 6.51 1wbyA1 TRP 73 HZ2 -0.05 -0.01 -0.07 -0.04 7.44 7.28 1wbyA1 TRP 73 HZ3 -0.62 -0.00 -0.12 -0.04 7.13 6.34 1wbyA1 TRP 73 HH2 -0.45 -0.02 -0.08 -0.04 7.19 6.59 1wbyA1 PHE 74 H 0.64 0.63 -0.12 -0.55 8.34 8.95 1wbyA1 PHE 74 HA 0.29 -0.02 0.46 -0.75 4.62 4.60 1wbyA1 PHE 74 HB2 0.20 0.20 0.10 -0.04 3.15 3.61 1wbyA1 PHE 74 HB3 0.25 -0.05 -0.05 -0.04 3.06 3.17 1wbyA1 PHE 74 HD2 0.31 0.21 0.00 -0.04 7.28 7.76 1wbyA1 PHE 74 HE2 0.24 -0.02 -0.24 -0.04 7.38 7.32 1wbyA1 PHE 74 HZ 0.24 -0.03 -0.15 -0.04 7.32 7.34 1wbyA1 ARG 75 H 0.18 0.49 -0.17 -0.55 8.46 8.42 1wbyA1 ARG 75 HA 0.08 0.02 0.48 -0.75 4.34 4.17 1wbyA1 ARG 75 HB2 0.08 0.09 0.18 -0.04 1.90 2.21 1wbyA1 ARG 75 HB3 0.04 0.10 0.22 -0.04 1.80 2.11 1wbyA1 ARG 75 HG2 0.00 -0.07 -0.11 -0.04 1.67 1.46 1wbyA1 ARG 75 HG3 0.04 0.11 0.14 -0.04 1.67 1.92 1wbyA1 ARG 75 HD2 0.02 0.06 0.02 -0.04 3.22 3.27 1wbyA1 ARG 75 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 1wbyA1 VAL 76 H -0.08 0.50 -0.16 -0.55 8.24 7.95 1wbyA1 VAL 76 HA -0.12 0.06 0.44 -0.75 4.13 3.75 1wbyA1 VAL 76 HB -0.27 0.06 0.17 -0.04 2.12 2.04 1wbyA1 VAL 76 HG13 -0.19 -0.02 -0.07 -0.04 0.97 0.65 1wbyA1 VAL 76 HG23 -0.08 0.06 0.06 -0.04 0.95 0.95 1wbyA1 SER 77 H -0.43 0.60 -0.04 -0.55 8.46 8.04 1wbyA1 SER 77 HA -0.47 -0.02 0.39 -0.75 4.49 3.64 1wbyA1 SER 77 HB2 -0.49 0.06 0.11 -0.04 3.95 3.59 1wbyA1 SER 77 HB3 -0.58 -0.09 0.00 -0.04 3.93 3.23 1wbyA1 LEU 78 H -0.12 0.58 -0.34 -0.55 8.37 7.95 1wbyA1 LEU 78 HA -0.10 -0.05 0.40 -0.75 4.35 3.84 1wbyA1 LEU 78 HB2 0.06 0.50 0.21 -0.04 1.64 2.37 1wbyA1 LEU 78 HB3 0.02 0.07 -0.01 -0.04 1.64 1.68 1wbyA1 LEU 78 HG 0.14 -0.02 -0.09 -0.04 1.64 1.62 1wbyA1 LEU 78 HD13 0.24 -0.03 -0.17 -0.04 0.93 0.93 1wbyA1 LEU 78 HD23 0.20 0.01 -0.20 -0.04 0.89 0.85 1wbyA1 ARG 79 H -0.12 0.47 -0.18 -0.55 8.46 8.09 1wbyA1 ARG 79 HA -0.10 0.03 0.50 -0.75 4.34 4.01 1wbyA1 ARG 79 HB2 -0.09 0.17 0.23 -0.04 1.90 2.16 1wbyA1 ARG 79 HB3 -0.14 0.05 0.10 -0.04 1.80 1.78 1wbyA1 ARG 79 HG2 -0.08 -0.06 0.07 -0.04 1.67 1.56 1wbyA1 ARG 79 HG3 -0.05 0.02 0.06 -0.04 1.67 1.66 1wbyA1 ARG 79 HD2 -0.08 -0.03 -0.03 -0.04 3.22 3.03 1wbyA1 ARG 79 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.11 1wbyA1 ASN 80 H -0.29 0.52 -0.12 -0.55 8.53 8.10 1wbyA1 ASN 80 HA -0.36 0.01 0.49 -0.75 4.76 4.15 1wbyA1 ASN 80 HB2 -0.48 0.11 0.15 -0.04 2.88 2.62 1wbyA1 ASN 80 HB3 -0.71 -0.08 0.02 -0.04 2.79 1.98 1wbyA1 ASN 80 HD21 -0.20 -0.01 -0.06 -0.04 7.03 6.71 1wbyA1 ASN 80 HD22 -0.26 -0.04 -0.04 -0.04 7.74 7.36 1wbyA1 LEU 81 H -0.46 0.57 -0.17 -0.55 8.37 7.76 1wbyA1 LEU 81 HA -0.53 -0.06 0.44 -0.75 4.35 3.46 1wbyA1 LEU 81 HB2 -0.59 0.19 0.11 -0.04 1.64 1.30 1wbyA1 LEU 81 HB3 -1.17 -0.07 -0.01 -0.04 1.64 0.36 1wbyA1 LEU 81 HG -0.61 0.05 0.03 -0.04 1.64 1.07 1wbyA1 LEU 81 HD13 -0.67 -0.01 -0.10 -0.04 0.93 0.10 1wbyA1 LEU 81 HD23 -0.70 -0.04 -0.04 -0.04 0.89 0.07 1wbyA1 LEU 82 H -0.22 0.43 -0.29 -0.55 8.37 7.74 1wbyA1 LEU 82 HA -0.07 -0.00 0.50 -0.75 4.35 4.02 1wbyA1 LEU 82 HB2 -0.12 0.22 0.18 -0.04 1.64 1.88 1wbyA1 LEU 82 HB3 -0.07 -0.00 -0.06 -0.04 1.64 1.47 1wbyA1 LEU 82 HG -0.05 0.14 -0.10 -0.04 1.64 1.58 1wbyA1 LEU 82 HD13 -0.26 -0.02 -0.08 -0.04 0.93 0.53 1wbyA1 LEU 82 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 1wbyA1 GLY 83 H -0.18 0.35 -0.17 -0.55 8.43 7.87 1wbyA1 GLY 83 HA2 -0.03 0.04 0.51 -0.51 4.01 4.02 1wbyA1 GLY 83 HA3 -0.08 0.06 0.33 -0.51 4.01 3.81 1wbyA1 TYR 84 H -0.20 0.44 -0.00 -0.55 8.29 7.98 1wbyA1 TYR 84 HA -0.17 0.02 0.31 -0.75 4.56 3.96 1wbyA1 TYR 84 HB2 -0.27 0.08 0.09 -0.04 3.06 2.91 1wbyA1 TYR 84 HB3 -0.42 -0.13 0.07 -0.04 2.98 2.46 1wbyA1 TYR 84 HD2 -0.12 -0.05 -0.05 -0.04 7.15 6.89 1wbyA1 TYR 84 HE2 -0.15 -0.04 -0.04 -0.04 6.85 6.57 1wbyA1 TYR 85 H 0.13 0.35 -0.48 -0.55 8.29 7.74 1wbyA1 TYR 85 HA 0.06 0.10 0.79 -0.75 4.56 4.76 1wbyA1 TYR 85 HB2 0.07 0.14 0.03 -0.04 3.06 3.26 1wbyA1 TYR 85 HB3 0.09 -0.03 0.08 -0.04 2.98 3.09 1wbyA1 TYR 85 HD2 0.03 0.20 0.03 -0.04 7.15 7.37 1wbyA1 TYR 85 HE2 0.08 -0.05 -0.02 -0.04 6.85 6.81 1wbyA1 ASN 86 H 0.06 0.38 -0.27 -0.55 8.53 8.15 1wbyA1 ASN 86 HA 0.03 0.04 0.36 -0.75 4.76 4.43 1wbyA1 ASN 86 HB2 0.03 -0.01 -0.00 -0.04 2.88 2.86 1wbyA1 ASN 86 HB3 0.05 0.08 -0.09 -0.04 2.79 2.79 1wbyA1 ASN 86 HD21 0.02 -0.06 0.04 -0.04 7.03 6.99 1wbyA1 ASN 86 HD22 0.03 -0.00 0.05 -0.04 7.74 7.78 1wbyA1 GLN 87 H 0.04 0.58 0.06 -0.55 8.47 8.60 1wbyA1 GLN 87 HA 0.06 0.12 0.82 -0.75 4.36 4.61 1wbyA1 GLN 87 HB2 -0.05 -0.04 0.08 -0.04 2.15 2.10 1wbyA1 GLN 87 HB3 -0.04 0.07 -0.05 -0.04 2.02 1.95 1wbyA1 GLN 87 HG2 0.09 -0.02 -0.02 -0.04 2.40 2.41 1wbyA1 GLN 87 HG3 0.13 0.09 -0.26 -0.04 2.39 2.31 1wbyA1 GLN 87 HE21 -0.05 -0.07 -0.03 -0.04 6.97 6.77 1wbyA1 GLN 87 HE22 0.07 0.01 -0.02 -0.04 7.69 7.71 1wbyA1 SER 88 H 0.07 0.06 0.12 -0.55 8.46 8.17 1wbyA1 SER 88 HA 0.03 -0.00 0.30 -0.75 4.49 4.06 1wbyA1 SER 88 HB2 0.06 0.05 0.00 -0.04 3.95 4.02 1wbyA1 SER 88 HB3 0.04 -0.03 0.11 -0.04 3.93 4.00 1wbyA1 ALA 89 H 0.03 0.01 0.13 -0.55 8.40 8.02 1wbyA1 ALA 89 HA 0.04 0.18 0.61 -0.75 4.34 4.42 1wbyA1 ALA 89 HB3 0.02 -0.03 0.11 -0.04 1.41 1.47 1wbyA1 GLY 90 H 0.04 0.06 0.15 -0.55 8.43 8.13 1wbyA1 GLY 90 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 1wbyA1 GLY 90 HA3 0.02 0.05 0.71 -0.51 4.01 4.28 1wbyA1 GLY 91 H 0.00 0.01 0.06 -0.55 8.43 7.95 1wbyA1 GLY 91 HA2 -0.08 -0.06 0.34 -0.51 4.01 3.70 1wbyA1 GLY 91 HA3 -0.02 0.14 0.13 -0.51 4.01 3.74 1wbyA1 SER 92 H -0.25 0.12 0.15 -0.55 8.46 7.93 1wbyA1 SER 92 HA -0.07 0.27 0.82 -0.75 4.49 4.76 1wbyA1 SER 92 HB2 -0.07 -0.06 0.02 -0.04 3.95 3.80 1wbyA1 SER 92 HB3 -0.12 -0.09 0.08 -0.04 3.93 3.76 1wbyA1 HIS 93 H 0.05 0.23 0.24 -0.55 8.41 8.38 1wbyA1 HIS 93 HA -0.10 0.14 0.86 -0.75 4.63 4.77 1wbyA1 HIS 93 HB2 0.09 0.01 -0.02 -0.04 3.26 3.31 1wbyA1 HIS 93 HB3 -0.05 -0.03 0.05 -0.04 3.20 3.12 1wbyA1 HIS 93 HD2 0.03 0.11 -0.32 -0.04 6.97 6.76 1wbyA1 HIS 93 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.59 1wbyA1 THR 94 H -0.09 0.11 0.26 -0.55 8.28 8.01 1wbyA1 THR 94 HA 0.12 0.40 1.24 -0.75 4.39 5.40 1wbyA1 THR 94 HB 0.07 0.08 0.00 -0.04 4.32 4.43 1wbyA1 THR 94 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.04 1wbyA1 LEU 95 H 0.25 0.70 0.42 -0.55 8.37 9.19 1wbyA1 LEU 95 HA 0.31 0.27 1.05 -0.75 4.35 5.22 1wbyA1 LEU 95 HB2 0.29 0.00 0.00 -0.04 1.64 1.90 1wbyA1 LEU 95 HB3 0.48 -0.01 0.16 -0.04 1.64 2.23 1wbyA1 LEU 95 HG 0.46 0.01 -0.16 -0.04 1.64 1.91 1wbyA1 LEU 95 HD13 0.13 0.04 0.04 -0.04 0.93 1.09 1wbyA1 LEU 95 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.83 1wbyA1 GLN 96 H 0.31 0.53 0.40 -0.55 8.47 9.16 1wbyA1 GLN 96 HA 0.29 0.33 1.12 -0.75 4.36 5.34 1wbyA1 GLN 96 HB2 0.12 -0.11 0.02 -0.04 2.15 2.14 1wbyA1 GLN 96 HB3 0.07 0.08 0.06 -0.04 2.02 2.20 1wbyA1 GLN 96 HG2 0.10 0.09 -0.03 -0.04 2.40 2.52 1wbyA1 GLN 96 HG3 0.13 -0.14 -0.42 -0.04 2.39 1.93 1wbyA1 GLN 96 HE21 0.05 0.02 -0.09 -0.04 6.97 6.90 1wbyA1 GLN 96 HE22 0.06 0.06 -0.09 -0.04 7.69 7.67 1wbyA1 GLN 97 H 0.16 0.64 0.38 -0.55 8.47 9.10 1wbyA1 GLN 97 HA -0.24 0.36 1.06 -0.75 4.36 4.79 1wbyA1 GLN 97 HB2 0.23 -0.00 -0.12 -0.04 2.15 2.21 1wbyA1 GLN 97 HB3 0.32 -0.08 0.07 -0.04 2.02 2.28 1wbyA1 GLN 97 HG2 -0.20 -0.01 -0.25 -0.04 2.40 1.90 1wbyA1 GLN 97 HG3 -1.11 0.09 0.05 -0.04 2.39 1.38 1wbyA1 GLN 97 HE21 -0.08 -0.02 -0.08 -0.04 6.97 6.75 1wbyA1 GLN 97 HE22 -0.14 0.01 -0.10 -0.04 7.69 7.42 1wbyA1 MET 98 H -0.24 0.53 0.35 -0.55 8.47 8.56 1wbyA1 MET 98 HA -0.15 0.34 0.99 -0.75 4.52 4.95 1wbyA1 MET 98 HB2 -0.20 -0.09 0.10 -0.04 2.15 1.92 1wbyA1 MET 98 HB3 -0.29 0.03 -0.01 -0.04 2.03 1.72 1wbyA1 MET 98 HG2 -1.25 0.07 -0.01 -0.04 2.63 1.41 1wbyA1 MET 98 HG3 -0.41 -0.06 -0.20 -0.04 2.56 1.84 1wbyA1 MET 98 HE3 -0.14 -0.01 -0.11 -0.04 2.10 1.80 1wbyA1 SER 99 H 0.17 0.52 0.34 -0.55 8.46 8.94 1wbyA1 SER 99 HA 0.13 0.26 0.58 -0.75 4.49 4.70 1wbyA1 SER 99 HB2 0.14 0.05 0.21 -0.04 3.95 4.32 1wbyA1 SER 99 HB3 -0.01 -0.02 -0.08 -0.04 3.93 3.78 1wbyA1 GLY 100 H 0.27 0.49 0.39 -0.55 8.43 9.03 1wbyA1 GLY 100 HA2 0.35 -0.04 0.30 -0.51 4.01 4.11 1wbyA1 GLY 100 HA3 0.29 0.35 0.92 -0.51 4.01 5.05 1wbyA1 CYS 101 H 0.20 0.32 0.37 -0.55 8.50 8.84 1wbyA1 CYS 101 HA 0.24 0.23 1.14 -0.75 4.58 5.43 1wbyA1 CYS 101 HB2 0.07 0.09 0.06 -0.04 2.97 3.14 1wbyA1 CYS 101 HB3 0.08 0.07 0.03 -0.04 2.97 3.10 1wbyA1 ASP 102 H 0.16 0.75 0.41 -0.55 8.40 9.17 1wbyA1 ASP 102 HA 0.05 0.23 1.05 -0.75 4.63 5.20 1wbyA1 ASP 102 HB2 0.15 -0.07 0.16 -0.04 2.71 2.91 1wbyA1 ASP 102 HB3 0.05 0.05 -0.02 -0.04 2.70 2.74 1wbyA1 LEU 103 H -0.07 0.81 0.32 -0.55 8.37 8.88 1wbyA1 LEU 103 HA -0.04 0.11 0.88 -0.75 4.35 4.55 1wbyA1 LEU 103 HB2 -0.33 -0.05 0.00 -0.04 1.64 1.23 1wbyA1 LEU 103 HB3 -0.23 0.05 -0.20 -0.04 1.64 1.23 1wbyA1 LEU 103 HG -0.14 -0.08 -0.26 -0.04 1.64 1.11 1wbyA1 LEU 103 HD13 -0.53 0.04 -0.12 -0.04 0.93 0.28 1wbyA1 LEU 103 HD23 0.03 0.02 -0.27 -0.04 0.89 0.64 1wbyA1 GLY 104 H -0.01 0.73 0.13 -0.55 8.43 8.74 1wbyA1 GLY 104 HA2 -0.04 0.14 0.57 -0.51 4.01 4.16 1wbyA1 GLY 104 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 1wbyA1 SER 105 H 0.01 0.16 0.17 -0.55 8.46 8.25 1wbyA1 SER 105 HA 0.08 0.21 0.60 -0.75 4.49 4.63 1wbyA1 SER 105 HB2 0.07 0.06 0.06 -0.04 3.95 4.10 1wbyA1 SER 105 HB3 0.02 0.07 0.15 -0.04 3.93 4.13 1wbyA1 ASP 106 H 0.09 0.04 -0.11 -0.55 8.40 7.87 1wbyA1 ASP 106 HA 0.16 0.21 0.58 -0.75 4.63 4.82 1wbyA1 ASP 106 HB2 0.08 0.06 0.15 -0.04 2.71 2.96 1wbyA1 ASP 106 HB3 0.07 0.02 0.08 -0.04 2.70 2.82 1wbyA1 TRP 107 H 0.29 0.33 -1.16 -0.55 7.97 6.88 1wbyA1 TRP 107 HA 0.04 0.13 0.15 -0.75 4.62 4.19 1wbyA1 TRP 107 HB2 0.06 0.01 -0.36 -0.04 3.23 2.90 1wbyA1 TRP 107 HB3 0.12 -0.04 0.08 -0.04 3.23 3.35 1wbyA1 TRP 107 HD1 0.05 0.23 -0.02 -0.04 7.22 7.44 1wbyA1 TRP 107 HE1 0.12 0.02 -0.01 -0.04 10.20 10.28 1wbyA1 TRP 107 HE3 -0.34 -0.03 -0.00 -0.04 7.59 7.18 1wbyA1 TRP 107 HZ2 -0.20 0.04 -0.04 -0.04 7.44 7.20 1wbyA1 TRP 107 HZ3 -0.32 -0.02 -0.00 -0.04 7.13 6.75 1wbyA1 TRP 107 HH2 -0.31 0.01 -0.07 -0.04 7.19 6.77 1wbyA1 ARG 108 H 0.14 -0.14 -1.13 -0.55 8.46 6.78 1wbyA1 ARG 108 HA 0.14 0.14 0.65 -0.75 4.34 4.52 1wbyA1 ARG 108 HB2 0.07 -0.13 -0.06 -0.04 1.90 1.74 1wbyA1 ARG 108 HB3 0.05 0.06 -0.07 -0.04 1.80 1.80 1wbyA1 ARG 108 HG2 0.08 0.00 0.03 -0.04 1.67 1.74 1wbyA1 ARG 108 HG3 0.09 0.19 0.03 -0.04 1.67 1.94 1wbyA1 ARG 108 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.17 1wbyA1 ARG 108 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 1wbyA1 LEU 109 H 0.06 0.16 0.13 -0.55 8.37 8.18 1wbyA1 LEU 109 HA 0.03 0.12 0.55 -0.75 4.35 4.30 1wbyA1 LEU 109 HB2 0.04 0.03 0.14 -0.04 1.64 1.80 1wbyA1 LEU 109 HB3 0.02 -0.01 0.17 -0.04 1.64 1.78 1wbyA1 LEU 109 HG 0.00 -0.02 -0.46 -0.04 1.64 1.12 1wbyA1 LEU 109 HD13 0.03 0.06 -0.08 -0.04 0.93 0.90 1wbyA1 LEU 109 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1wbyA1 LEU 110 H 0.01 0.43 0.41 -0.55 8.37 8.67 1wbyA1 LEU 110 HA 0.00 0.06 0.61 -0.75 4.35 4.27 1wbyA1 LEU 110 HB2 -0.00 -0.07 -0.12 -0.04 1.64 1.40 1wbyA1 LEU 110 HB3 0.02 0.00 -0.07 -0.04 1.64 1.55 1wbyA1 LEU 110 HG -0.00 -0.01 0.03 -0.04 1.64 1.61 1wbyA1 LEU 110 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1wbyA1 LEU 110 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.70 1wbyA1 ARG 111 H 0.01 0.35 0.19 -0.55 8.46 8.46 1wbyA1 ARG 111 HA -0.09 0.14 0.61 -0.75 4.34 4.24 1wbyA1 ARG 111 HB2 -0.08 0.12 -0.27 -0.04 1.90 1.63 1wbyA1 ARG 111 HB3 -0.05 -0.10 -0.11 -0.04 1.80 1.50 1wbyA1 ARG 111 HG2 -0.73 0.17 -0.14 -0.04 1.67 0.92 1wbyA1 ARG 111 HG3 -0.27 0.01 0.15 -0.04 1.67 1.52 1wbyA1 ARG 111 HD2 -0.16 -0.01 -0.03 -0.04 3.22 2.98 1wbyA1 ARG 111 HD3 -0.42 -0.05 -0.11 -0.04 3.22 2.60 1wbyA1 GLY 112 H -0.16 0.24 0.20 -0.55 8.43 8.16 1wbyA1 GLY 112 HA2 0.06 0.22 1.08 -0.51 4.01 4.86 1wbyA1 GLY 112 HA3 -0.03 0.01 0.35 -0.51 4.01 3.84 1wbyA1 TYR 113 H 0.22 0.67 0.40 -0.55 8.29 9.03 1wbyA1 TYR 113 HA 0.01 0.19 0.88 -0.75 4.56 4.88 1wbyA1 TYR 113 HB2 0.07 -0.04 -0.12 -0.04 3.06 2.93 1wbyA1 TYR 113 HB3 0.02 -0.02 -0.14 -0.04 2.98 2.80 1wbyA1 TYR 113 HD2 0.03 0.02 -0.26 -0.04 7.15 6.91 1wbyA1 TYR 113 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.63 1wbyA1 LEU 114 H 0.09 0.27 0.11 -0.55 8.37 8.29 1wbyA1 LEU 114 HA -0.02 0.30 0.77 -0.75 4.35 4.64 1wbyA1 LEU 114 HB2 0.00 0.02 -0.18 -0.04 1.64 1.45 1wbyA1 LEU 114 HB3 0.03 -0.17 0.17 -0.04 1.64 1.63 1wbyA1 LEU 114 HG -0.24 -0.07 -0.02 -0.04 1.64 1.27 1wbyA1 LEU 114 HD13 -0.30 0.03 -0.01 -0.04 0.93 0.61 1wbyA1 LEU 114 HD23 -0.01 0.01 0.08 -0.04 0.89 0.94 1wbyA1 GLN 115 H -0.16 0.72 0.45 -0.55 8.47 8.93 1wbyA1 GLN 115 HA 0.17 0.19 1.16 -0.75 4.36 5.13 1wbyA1 GLN 115 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.06 1wbyA1 GLN 115 HB3 0.08 0.04 0.08 -0.04 2.02 2.18 1wbyA1 GLN 115 HG2 0.11 0.04 -0.03 -0.04 2.40 2.48 1wbyA1 GLN 115 HG3 0.10 -0.17 -0.48 -0.04 2.39 1.79 1wbyA1 GLN 115 HE21 0.07 0.03 -0.10 -0.04 6.97 6.93 1wbyA1 GLN 115 HE22 0.21 -0.07 -0.13 -0.04 7.69 7.66 1wbyA1 PHE 116 H 0.35 0.59 0.47 -0.55 8.34 9.20 1wbyA1 PHE 116 HA 0.18 0.42 1.09 -0.75 4.62 5.56 1wbyA1 PHE 116 HB2 0.33 -0.14 0.21 -0.04 3.15 3.51 1wbyA1 PHE 116 HB3 0.23 0.03 0.10 -0.04 3.06 3.38 1wbyA1 PHE 116 HD2 0.31 0.06 -0.09 -0.04 7.28 7.52 1wbyA1 PHE 116 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 1wbyA1 PHE 116 HZ -0.28 -0.01 -0.09 -0.04 7.32 6.91 1wbyA1 ALA 117 H 0.29 0.53 0.33 -0.55 8.40 9.01 1wbyA1 ALA 117 HA 0.28 0.15 0.75 -0.75 4.34 4.76 1wbyA1 ALA 117 HB3 0.13 -0.01 -0.28 -0.04 1.41 1.21 1wbyA1 TYR 118 H 0.29 0.59 0.19 -0.55 8.29 8.81 1wbyA1 TYR 118 HA 0.04 0.32 1.05 -0.75 4.56 5.21 1wbyA1 TYR 118 HB2 -0.17 -0.06 0.02 -0.04 3.06 2.81 1wbyA1 TYR 118 HB3 0.02 0.02 0.10 -0.04 2.98 3.08 1wbyA1 TYR 118 HD2 -0.26 0.03 0.04 -0.04 7.15 6.92 1wbyA1 TYR 118 HE2 -0.25 0.02 -0.09 -0.04 6.85 6.50 1wbyA1 GLU 119 H -0.31 0.51 0.30 -0.55 8.60 8.56 1wbyA1 GLU 119 HA -0.21 -0.01 0.40 -0.75 4.29 3.71 1wbyA1 GLU 119 HB2 -0.20 0.13 0.13 -0.04 2.09 2.10 1wbyA1 GLU 119 HB3 -0.19 0.03 0.21 -0.04 1.99 2.00 1wbyA1 GLU 119 HG2 -1.37 -0.08 -0.21 -0.04 2.34 0.64 1wbyA1 GLU 119 HG3 -0.44 0.05 -0.02 -0.04 2.34 1.89 1wbyA1 GLY 120 H 0.00 0.05 -0.35 -0.55 8.43 7.60 1wbyA1 GLY 120 HA2 0.03 -0.03 0.14 -0.51 4.01 3.64 1wbyA1 GLY 120 HA3 0.00 0.10 0.35 -0.51 4.01 3.95 1wbyA1 ARG 121 H 0.06 0.39 -0.48 -0.55 8.46 7.88 1wbyA1 ARG 121 HA 0.06 0.14 0.89 -0.75 4.34 4.68 1wbyA1 ARG 121 HB2 0.06 0.12 0.03 -0.04 1.90 2.07 1wbyA1 ARG 121 HB3 0.08 0.02 -0.01 -0.04 1.80 1.85 1wbyA1 ARG 121 HG2 0.04 -0.03 0.01 -0.04 1.67 1.64 1wbyA1 ARG 121 HG3 0.02 0.06 -0.31 -0.04 1.67 1.40 1wbyA1 ARG 121 HD2 0.04 -0.04 -0.00 -0.04 3.22 3.17 1wbyA1 ARG 121 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1wbyA1 ASP 122 H 0.09 0.14 0.13 -0.55 8.40 8.20 1wbyA1 ASP 122 HA 0.16 0.06 0.44 -0.75 4.63 4.53 1wbyA1 ASP 122 HB2 0.09 0.01 0.11 -0.04 2.71 2.87 1wbyA1 ASP 122 HB3 0.11 0.01 -0.05 -0.04 2.70 2.73 1wbyA1 TYR 123 H 0.31 0.62 0.43 -0.55 8.29 9.10 1wbyA1 TYR 123 HA 0.13 0.13 0.99 -0.75 4.56 5.06 1wbyA1 TYR 123 HB2 0.20 -0.03 -0.01 -0.04 3.06 3.17 1wbyA1 TYR 123 HB3 0.21 -0.05 -0.01 -0.04 2.98 3.08 1wbyA1 TYR 123 HD2 0.09 0.03 -0.04 -0.04 7.15 7.19 1wbyA1 TYR 123 HE2 -0.08 -0.00 -0.11 -0.04 6.85 6.62 1wbyA1 ILE 124 H 0.45 0.26 0.30 -0.55 8.25 8.71 1wbyA1 ILE 124 HA 0.10 0.34 0.84 -0.75 4.18 4.71 1wbyA1 ILE 124 HB -0.20 -0.03 -0.10 -0.04 1.89 1.51 1wbyA1 ILE 124 HG12 0.52 -0.01 -0.13 -0.04 1.49 1.84 1wbyA1 ILE 124 HG13 0.09 0.05 -0.19 -0.04 1.21 1.12 1wbyA1 ILE 124 HG23 0.21 -0.00 -0.15 -0.04 0.93 0.95 1wbyA1 ILE 124 HD13 -0.40 0.00 -0.14 -0.04 0.88 0.31 1wbyA1 ALA 125 H 0.34 0.39 0.27 -0.55 8.40 8.85 1wbyA1 ALA 125 HA 0.39 0.21 0.96 -0.75 4.34 5.14 1wbyA1 ALA 125 HB3 0.15 0.02 0.04 -0.04 1.41 1.58 1wbyA1 LEU 126 H 0.15 0.51 0.28 -0.55 8.37 8.76 1wbyA1 LEU 126 HA -0.71 0.16 0.85 -0.75 4.35 3.89 1wbyA1 LEU 126 HB2 -0.61 -0.05 0.10 -0.04 1.64 1.03 1wbyA1 LEU 126 HB3 -0.20 -0.02 0.14 -0.04 1.64 1.53 1wbyA1 LEU 126 HG -0.36 0.10 -0.11 -0.04 1.64 1.23 1wbyA1 LEU 126 HD13 -1.17 0.07 -0.21 -0.04 0.93 -0.42 1wbyA1 LEU 126 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.63 1wbyA1 ASN 127 H -0.26 0.50 0.22 -0.55 8.53 8.44 1wbyA1 ASN 127 HA -0.07 0.15 0.49 -0.75 4.76 4.58 1wbyA1 ASN 127 HB2 -0.11 -0.09 0.05 -0.04 2.88 2.69 1wbyA1 ASN 127 HB3 -0.06 -0.06 0.08 -0.04 2.79 2.71 1wbyA1 ASN 127 HD21 0.03 0.08 -0.26 -0.04 7.03 6.84 1wbyA1 ASN 127 HD22 -0.01 -0.10 -0.23 -0.04 7.74 7.36 1wbyA1 GLU 128 H -0.08 0.16 0.16 -0.55 8.60 8.29 1wbyA1 GLU 128 HA -0.16 0.20 0.30 -0.75 4.29 3.88 1wbyA1 GLU 128 HB2 -0.10 0.02 0.16 -0.04 2.09 2.13 1wbyA1 GLU 128 HB3 -0.07 -0.04 0.10 -0.04 1.99 1.95 1wbyA1 GLU 128 HG2 -0.08 0.02 -0.06 -0.04 2.34 2.18 1wbyA1 GLU 128 HG3 -0.15 0.01 0.16 -0.04 2.34 2.32 1wbyA1 ASP 129 H -0.08 -0.03 -0.33 -0.55 8.40 7.41 1wbyA1 ASP 129 HA -0.06 0.18 0.52 -0.75 4.63 4.52 1wbyA1 ASP 129 HB2 -0.04 0.08 0.08 -0.04 2.71 2.79 1wbyA1 ASP 129 HB3 -0.04 0.03 0.07 -0.04 2.70 2.72 1wbyA1 LEU 130 H -0.14 0.70 -0.30 -0.55 8.37 8.08 1wbyA1 LEU 130 HA -0.19 0.04 0.20 -0.75 4.35 3.65 1wbyA1 LEU 130 HB2 -0.06 0.24 -0.18 -0.04 1.64 1.60 1wbyA1 LEU 130 HB3 -0.05 -0.07 0.23 -0.04 1.64 1.71 1wbyA1 LEU 130 HG -0.03 -0.08 -0.05 -0.04 1.64 1.43 1wbyA1 LEU 130 HD13 -0.11 0.02 -0.15 -0.04 0.93 0.65 1wbyA1 LEU 130 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 1wbyA1 LYS 131 H -0.14 -0.18 -0.26 -0.55 8.42 7.29 1wbyA1 LYS 131 HA -0.04 0.20 0.86 -0.75 4.32 4.59 1wbyA1 LYS 131 HB2 -0.04 -0.10 -0.02 -0.04 1.87 1.67 1wbyA1 LYS 131 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.71 1wbyA1 LYS 131 HG2 0.00 0.01 -0.07 -0.04 1.46 1.36 1wbyA1 LYS 131 HG3 -0.03 0.21 -0.34 -0.04 1.46 1.26 1wbyA1 LYS 131 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.53 1wbyA1 LYS 131 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1wbyA1 LYS 131 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1wbyA1 LYS 131 HE3 -0.02 0.19 -0.01 -0.04 2.99 3.11 1wbyA1 THR 132 H -0.15 -0.11 0.11 -0.55 8.28 7.58 1wbyA1 THR 132 HA 0.02 0.25 0.77 -0.75 4.39 4.67 1wbyA1 THR 132 HB 0.01 0.07 -0.02 -0.04 4.32 4.33 1wbyA1 THR 132 HG23 0.06 0.03 0.02 -0.04 1.22 1.29 1wbyA1 TRP 133 H 0.26 0.25 0.21 -0.55 7.97 8.15 1wbyA1 TRP 133 HA 0.11 0.30 1.06 -0.75 4.62 5.34 1wbyA1 TRP 133 HB2 0.09 -0.01 0.08 -0.04 3.23 3.35 1wbyA1 TRP 133 HB3 0.12 -0.01 -0.06 -0.04 3.23 3.24 1wbyA1 TRP 133 HD1 0.17 0.02 -0.06 -0.04 7.22 7.31 1wbyA1 TRP 133 HE1 0.24 -0.06 -0.13 -0.04 10.20 10.22 1wbyA1 TRP 133 HE3 0.32 -0.02 -0.43 -0.04 7.59 7.42 1wbyA1 TRP 133 HZ2 0.29 -0.10 -0.25 -0.04 7.44 7.34 1wbyA1 TRP 133 HZ3 0.44 0.00 -0.20 -0.04 7.13 7.33 1wbyA1 TRP 133 HH2 -0.10 0.02 -0.15 -0.04 7.19 6.92 1wbyA1 THR 134 H 0.24 0.75 0.32 -0.55 8.28 9.04 1wbyA1 THR 134 HA 0.10 0.17 0.97 -0.75 4.39 4.87 1wbyA1 THR 134 HB 0.10 -0.03 0.16 -0.04 4.32 4.51 1wbyA1 THR 134 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 1wbyA1 ALA 135 H 0.04 0.21 0.08 -0.55 8.40 8.18 1wbyA1 ALA 135 HA -0.08 0.18 0.88 -0.75 4.34 4.57 1wbyA1 ALA 135 HB3 -0.13 -0.02 -0.11 -0.04 1.41 1.11 1wbyA1 ALA 136 H -0.10 0.64 0.27 -0.55 8.40 8.66 1wbyA1 ALA 136 HA 0.01 0.12 0.54 -0.75 4.34 4.26 1wbyA1 ALA 136 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 1wbyA1 ASP 137 H -0.12 0.04 0.02 -0.55 8.40 7.80 1wbyA1 ASP 137 HA -0.02 0.26 0.68 -0.75 4.63 4.80 1wbyA1 ASP 137 HB2 0.05 -0.05 0.20 -0.04 2.71 2.87 1wbyA1 ASP 137 HB3 0.06 0.19 -0.17 -0.04 2.70 2.74 1wbyA1 MET 138 H -0.03 0.24 0.17 -0.55 8.47 8.30 1wbyA1 MET 138 HA -0.11 0.11 0.41 -0.75 4.52 4.18 1wbyA1 MET 138 HB2 -0.07 0.02 0.18 -0.04 2.15 2.24 1wbyA1 MET 138 HB3 -0.11 0.07 0.03 -0.04 2.03 1.98 1wbyA1 MET 138 HG2 -0.04 -0.01 0.10 -0.04 2.63 2.64 1wbyA1 MET 138 HG3 -0.04 0.07 0.06 -0.04 2.56 2.61 1wbyA1 MET 138 HE3 -0.05 -0.03 -0.11 -0.04 2.10 1.88 1wbyA1 ALA 139 H -0.17 0.15 -0.01 -0.55 8.40 7.83 1wbyA1 ALA 139 HA -0.38 0.14 0.51 -0.75 4.34 3.86 1wbyA1 ALA 139 HB3 -0.42 0.06 0.03 -0.04 1.41 1.03 1wbyA1 ALA 140 H -0.28 0.11 -0.35 -0.55 8.40 7.33 1wbyA1 ALA 140 HA -0.77 0.08 0.55 -0.75 4.34 3.45 1wbyA1 ALA 140 HB3 -0.78 -0.01 0.11 -0.04 1.41 0.69 1wbyA1 GLN 141 H -0.24 0.39 -0.24 -0.55 8.47 7.83 1wbyA1 GLN 141 HA -0.17 -0.00 0.57 -0.75 4.36 4.00 1wbyA1 GLN 141 HB2 -0.16 0.21 0.14 -0.04 2.15 2.29 1wbyA1 GLN 141 HB3 -0.12 -0.03 0.06 -0.04 2.02 1.89 1wbyA1 GLN 141 HG2 -0.13 0.25 0.06 -0.04 2.40 2.55 1wbyA1 GLN 141 HG3 -0.09 -0.02 0.00 -0.04 2.39 2.25 1wbyA1 GLN 141 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.90 1wbyA1 GLN 141 HE22 -0.07 0.03 -0.23 -0.04 7.69 7.39 1wbyA1 ILE 142 H -0.33 0.32 -0.22 -0.55 8.25 7.48 1wbyA1 ILE 142 HA -0.26 0.05 0.48 -0.75 4.18 3.71 1wbyA1 ILE 142 HB -0.74 0.19 0.13 -0.04 1.89 1.43 1wbyA1 ILE 142 HG12 -0.31 -0.02 0.05 -0.04 1.49 1.18 1wbyA1 ILE 142 HG13 -0.35 0.07 0.15 -0.04 1.21 1.04 1wbyA1 ILE 142 HG23 -0.46 -0.01 -0.04 -0.04 0.93 0.39 1wbyA1 ILE 142 HD13 -0.56 -0.00 0.07 -0.04 0.88 0.35 1wbyA1 THR 143 H -0.40 0.23 -0.25 -0.55 8.28 7.31 1wbyA1 THR 143 HA -0.53 0.08 0.50 -0.75 4.39 3.69 1wbyA1 THR 143 HB -0.55 0.06 0.11 -0.04 4.32 3.90 1wbyA1 THR 143 HG23 -1.60 -0.01 -0.09 -0.04 1.22 -0.52 1wbyA1 ARG 144 H -0.40 0.74 0.01 -0.55 8.46 8.26 1wbyA1 ARG 144 HA -0.38 -0.03 0.41 -0.75 4.34 3.59 1wbyA1 ARG 144 HB2 -0.10 -0.03 0.06 -0.04 1.90 1.79 1wbyA1 ARG 144 HB3 -0.13 0.09 0.19 -0.04 1.80 1.91 1wbyA1 ARG 144 HG2 0.05 0.02 -0.29 -0.04 1.67 1.41 1wbyA1 ARG 144 HG3 0.20 -0.11 0.03 -0.04 1.67 1.76 1wbyA1 ARG 144 HD2 0.13 -0.01 0.07 -0.04 3.22 3.37 1wbyA1 ARG 144 HD3 0.12 0.02 -0.01 -0.04 3.22 3.31 1wbyA1 ARG 145 H -0.17 0.61 -0.21 -0.55 8.46 8.14 1wbyA1 ARG 145 HA -0.02 -0.00 0.43 -0.75 4.34 4.00 1wbyA1 ARG 145 HB2 -0.12 0.12 0.16 -0.04 1.90 2.03 1wbyA1 ARG 145 HB3 -0.06 -0.01 0.00 -0.04 1.80 1.70 1wbyA1 ARG 145 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 1wbyA1 ARG 145 HG3 -0.06 -0.04 0.06 -0.04 1.67 1.59 1wbyA1 ARG 145 HD2 -0.10 0.05 -0.05 -0.04 3.22 3.08 1wbyA1 ARG 145 HD3 -0.06 -0.02 -0.00 -0.04 3.22 3.10 1wbyA1 LYS 146 H -0.16 0.51 -0.12 -0.55 8.42 8.09 1wbyA1 LYS 146 HA 0.01 0.04 0.49 -0.75 4.32 4.10 1wbyA1 LYS 146 HB2 -0.11 0.11 0.18 -0.04 1.87 2.01 1wbyA1 LYS 146 HB3 -0.20 0.08 0.18 -0.04 1.79 1.80 1wbyA1 LYS 146 HG2 0.24 -0.03 -0.14 -0.04 1.46 1.49 1wbyA1 LYS 146 HG3 0.07 -0.02 0.03 -0.04 1.46 1.50 1wbyA1 LYS 146 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1wbyA1 LYS 146 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 1wbyA1 LYS 146 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1wbyA1 LYS 146 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.99 1wbyA1 TRP 147 H -0.05 0.50 -0.32 -0.55 7.97 7.56 1wbyA1 TRP 147 HA -0.10 0.04 0.33 -0.75 4.62 4.14 1wbyA1 TRP 147 HB2 -0.67 0.15 0.10 -0.04 3.23 2.77 1wbyA1 TRP 147 HB3 -0.57 -0.16 -0.00 -0.04 3.23 2.46 1wbyA1 TRP 147 HD1 -0.12 -0.02 -0.26 -0.04 7.22 6.78 1wbyA1 TRP 147 HE1 -0.09 0.02 -0.06 -0.04 10.20 10.02 1wbyA1 TRP 147 HE3 -2.45 -0.03 -0.14 -0.04 7.59 4.93 1wbyA1 TRP 147 HZ2 -0.01 0.02 -0.07 -0.04 7.44 7.34 1wbyA1 TRP 147 HZ3 -0.38 -0.03 -0.16 -0.04 7.13 6.52 1wbyA1 TRP 147 HH2 -0.71 0.01 -0.10 -0.04 7.19 6.34 1wbyA1 GLU 148 H 0.10 0.59 0.02 -0.55 8.60 8.76 1wbyA1 GLU 148 HA 0.26 -0.00 0.72 -0.75 4.29 4.51 1wbyA1 GLU 148 HB2 0.09 0.12 0.19 -0.04 2.09 2.45 1wbyA1 GLU 148 HB3 0.13 -0.03 0.09 -0.04 1.99 2.14 1wbyA1 GLU 148 HG2 0.34 -0.09 0.11 -0.04 2.34 2.66 1wbyA1 GLU 148 HG3 0.14 0.47 0.13 -0.04 2.34 3.04 1wbyA1 GLN 149 H 0.08 0.50 -0.20 -0.55 8.47 8.31 1wbyA1 GLN 149 HA 0.06 0.02 0.35 -0.75 4.36 4.04 1wbyA1 GLN 149 HB2 0.03 0.11 0.17 -0.04 2.15 2.42 1wbyA1 GLN 149 HB3 0.05 0.12 0.09 -0.04 2.02 2.24 1wbyA1 GLN 149 HG2 0.03 -0.02 0.17 -0.04 2.40 2.55 1wbyA1 GLN 149 HG3 0.02 -0.04 0.06 -0.04 2.39 2.39 1wbyA1 GLN 149 HE21 0.01 -0.04 0.01 -0.04 6.97 6.90 1wbyA1 GLN 149 HE22 0.01 0.05 0.02 -0.04 7.69 7.73 1wbyA1 SER 150 H 0.11 0.06 -0.73 -0.55 8.46 7.36 1wbyA1 SER 150 HA 0.04 0.23 0.96 -0.75 4.49 4.97 1wbyA1 SER 150 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 1wbyA1 SER 150 HB3 0.06 0.07 -0.09 -0.04 3.93 3.93 1wbyA1 GLY 151 H 0.12 0.30 -0.01 -0.55 8.43 8.28 1wbyA1 GLY 151 HA2 0.14 0.01 0.39 -0.51 4.01 4.04 1wbyA1 GLY 151 HA3 0.07 0.10 0.56 -0.51 4.01 4.23 1wbyA1 ALA 152 H 0.14 0.44 0.07 -0.55 8.40 8.51 1wbyA1 ALA 152 HA -0.09 0.13 0.49 -0.75 4.34 4.12 1wbyA1 ALA 152 HB3 -0.20 0.01 0.06 -0.04 1.41 1.23 1wbyA1 ALA 153 H 0.54 0.19 -0.07 -0.55 8.40 8.51 1wbyA1 ALA 153 HA 0.53 -0.01 0.21 -0.75 4.34 4.32 1wbyA1 ALA 153 HB3 0.19 0.06 -0.04 -0.04 1.41 1.58 1wbyA1 GLU 154 H 0.15 0.16 -0.38 -0.55 8.60 7.98 1wbyA1 GLU 154 HA 0.06 0.10 0.45 -0.75 4.29 4.14 1wbyA1 GLU 154 HB2 0.06 0.14 0.05 -0.04 2.09 2.30 1wbyA1 GLU 154 HB3 0.04 -0.01 0.05 -0.04 1.99 2.03 1wbyA1 GLU 154 HG2 0.06 0.01 0.05 -0.04 2.34 2.41 1wbyA1 GLU 154 HG3 0.09 -0.07 0.06 -0.04 2.34 2.37 1wbyA1 HIS 155 H 0.08 0.40 -0.16 -0.55 8.41 8.18 1wbyA1 HIS 155 HA -0.07 0.05 0.49 -0.75 4.63 4.35 1wbyA1 HIS 155 HB2 -0.17 0.04 0.13 -0.04 3.26 3.21 1wbyA1 HIS 155 HB3 -0.41 0.21 0.21 -0.04 3.20 3.17 1wbyA1 HIS 155 HD2 -1.13 -0.02 -0.18 -0.04 6.97 5.59 1wbyA1 HIS 155 HE1 -0.11 0.00 -0.02 -0.04 7.75 7.57 1wbyA1 TYR 156 H 0.02 0.34 -0.08 -0.55 8.29 8.02 1wbyA1 TYR 156 HA 0.05 0.01 0.43 -0.75 4.56 4.29 1wbyA1 TYR 156 HB2 0.13 0.08 0.07 -0.04 3.06 3.30 1wbyA1 TYR 156 HB3 0.12 -0.01 -0.00 -0.04 2.98 3.04 1wbyA1 TYR 156 HD2 0.26 -0.03 -0.14 -0.04 7.15 7.21 1wbyA1 TYR 156 HE2 -0.25 -0.02 -0.08 -0.04 6.85 6.45 1wbyA1 LYS 157 H 0.13 0.74 -0.05 -0.55 8.42 8.68 1wbyA1 LYS 157 HA 0.05 -0.03 0.42 -0.75 4.32 4.01 1wbyA1 LYS 157 HB2 0.02 0.27 0.22 -0.04 1.87 2.34 1wbyA1 LYS 157 HB3 0.03 0.04 0.17 -0.04 1.79 1.99 1wbyA1 LYS 157 HG2 0.00 -0.06 -0.15 -0.04 1.46 1.21 1wbyA1 LYS 157 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 1wbyA1 LYS 157 HD2 -0.02 0.13 0.01 -0.04 1.69 1.78 1wbyA1 LYS 157 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1wbyA1 LYS 157 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1wbyA1 LYS 157 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1wbyA1 ALA 158 H -0.00 0.47 -0.32 -0.55 8.40 8.01 1wbyA1 ALA 158 HA -0.01 0.02 0.37 -0.75 4.34 3.97 1wbyA1 ALA 158 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 1wbyA1 TYR 159 H 0.01 0.50 -0.07 -0.55 8.29 8.18 1wbyA1 TYR 159 HA -0.04 -0.07 0.61 -0.75 4.56 4.31 1wbyA1 TYR 159 HB2 -0.16 0.02 0.12 -0.04 3.06 3.00 1wbyA1 TYR 159 HB3 -0.02 0.16 0.20 -0.04 2.98 3.26 1wbyA1 TYR 159 HD2 0.02 0.05 -0.04 -0.04 7.15 7.15 1wbyA1 TYR 159 HE2 0.03 0.00 -0.11 -0.04 6.85 6.74 1wbyA1 LEU 160 H 0.11 0.65 -0.10 -0.55 8.37 8.48 1wbyA1 LEU 160 HA -0.15 -0.07 0.23 -0.75 4.35 3.60 1wbyA1 LEU 160 HB2 0.05 0.12 0.13 -0.04 1.64 1.90 1wbyA1 LEU 160 HB3 0.05 -0.06 0.07 -0.04 1.64 1.65 1wbyA1 LEU 160 HG 0.28 0.21 0.09 -0.04 1.64 2.18 1wbyA1 LEU 160 HD13 0.08 -0.04 -0.16 -0.04 0.93 0.78 1wbyA1 LEU 160 HD23 0.30 0.01 0.10 -0.04 0.89 1.26 1wbyA1 GLU 161 H -0.03 0.52 -0.12 -0.55 8.60 8.43 1wbyA1 GLU 161 HA -0.02 0.08 0.62 -0.75 4.29 4.22 1wbyA1 GLU 161 HB2 -0.02 0.04 0.03 -0.04 2.09 2.11 1wbyA1 GLU 161 HB3 -0.01 -0.04 0.10 -0.04 1.99 2.00 1wbyA1 GLU 161 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.21 1wbyA1 GLU 161 HG3 -0.01 0.15 0.08 -0.04 2.34 2.52 1wbyA1 GLY 162 H -0.08 0.27 -0.35 -0.55 8.43 7.71 1wbyA1 GLY 162 HA2 -0.03 0.19 0.89 -0.51 4.01 4.54 1wbyA1 GLY 162 HA3 -0.03 0.06 0.39 -0.51 4.01 3.92 1wbyA1 GLU 163 H -0.05 0.22 0.22 -0.55 8.60 8.45 1wbyA1 GLU 163 HA 0.16 0.03 0.41 -0.75 4.29 4.13 1wbyA1 GLU 163 HB2 0.10 0.02 0.18 -0.04 2.09 2.36 1wbyA1 GLU 163 HB3 -0.08 0.03 0.15 -0.04 1.99 2.05 1wbyA1 GLU 163 HG2 0.24 -0.02 -0.10 -0.04 2.34 2.41 1wbyA1 GLU 163 HG3 0.34 -0.00 0.05 -0.04 2.34 2.69 1wbyA1 CYS 164 H -0.55 0.58 -0.09 -0.55 8.50 7.90 1wbyA1 CYS 164 HA 0.01 -0.02 0.36 -0.75 4.58 4.18 1wbyA1 CYS 164 HB2 -0.69 -0.04 -0.02 -0.04 2.97 2.18 1wbyA1 CYS 164 HB3 -0.21 0.28 0.07 -0.04 2.97 3.06 1wbyA1 VAL 165 H -0.03 0.25 -0.36 -0.55 8.24 7.55 1wbyA1 VAL 165 HA 0.10 -0.01 0.30 -0.75 4.13 3.78 1wbyA1 VAL 165 HB 0.02 0.19 -0.01 -0.04 2.12 2.27 1wbyA1 VAL 165 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 1wbyA1 VAL 165 HG23 0.04 0.03 0.04 -0.04 0.95 1.02 1wbyA1 GLU 166 H 0.03 0.55 -0.17 -0.55 8.60 8.46 1wbyA1 GLU 166 HA -0.08 0.03 0.32 -0.75 4.29 3.80 1wbyA1 GLU 166 HB2 -0.08 0.03 0.06 -0.04 2.09 2.07 1wbyA1 GLU 166 HB3 0.00 0.09 0.15 -0.04 1.99 2.20 1wbyA1 GLU 166 HG2 -0.55 -0.03 -0.28 -0.04 2.34 1.43 1wbyA1 GLU 166 HG3 -0.25 -0.01 -0.01 -0.04 2.34 2.03 1wbyA1 TRP 167 H 0.27 0.56 -0.06 -0.55 7.97 8.19 1wbyA1 TRP 167 HA -0.28 0.02 0.49 -0.75 4.62 4.10 1wbyA1 TRP 167 HB2 0.03 0.11 0.12 -0.04 3.23 3.45 1wbyA1 TRP 167 HB3 -0.37 -0.05 0.03 -0.04 3.23 2.80 1wbyA1 TRP 167 HD1 0.00 0.28 0.11 -0.04 7.22 7.58 1wbyA1 TRP 167 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.15 1wbyA1 TRP 167 HE3 -0.31 -0.02 0.01 -0.04 7.59 7.23 1wbyA1 TRP 167 HZ2 0.05 -0.00 -0.02 -0.04 7.44 7.42 1wbyA1 TRP 167 HZ3 0.09 0.01 -0.01 -0.04 7.13 7.18 1wbyA1 TRP 167 HH2 0.17 -0.03 -0.01 -0.04 7.19 7.29 1wbyA1 LEU 168 H 0.16 0.59 -0.14 -0.55 8.37 8.44 1wbyA1 LEU 168 HA 0.17 -0.04 0.44 -0.75 4.35 4.17 1wbyA1 LEU 168 HB2 0.12 -0.01 0.09 -0.04 1.64 1.80 1wbyA1 LEU 168 HB3 0.04 0.16 0.11 -0.04 1.64 1.91 1wbyA1 LEU 168 HG -0.23 0.05 -0.26 -0.04 1.64 1.15 1wbyA1 LEU 168 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1wbyA1 LEU 168 HD23 -0.04 -0.03 -0.25 -0.04 0.89 0.53 1wbyA1 HIS 169 H 0.17 0.61 -0.16 -0.55 8.41 8.49 1wbyA1 HIS 169 HA 0.16 0.01 0.41 -0.75 4.63 4.46 1wbyA1 HIS 169 HB2 -0.03 0.19 0.17 -0.04 3.26 3.55 1wbyA1 HIS 169 HB3 0.03 -0.05 -0.02 -0.04 3.20 3.12 1wbyA1 HIS 169 HD2 0.25 -0.03 0.01 -0.04 6.97 7.15 1wbyA1 HIS 169 HE1 0.10 -0.00 0.02 -0.04 7.75 7.83 1wbyA1 ARG 170 H -0.10 0.38 -0.23 -0.55 8.46 7.96 1wbyA1 ARG 170 HA -0.08 0.02 0.42 -0.75 4.34 3.94 1wbyA1 ARG 170 HB2 -0.40 0.09 0.16 -0.04 1.90 1.71 1wbyA1 ARG 170 HB3 -0.39 0.09 0.19 -0.04 1.80 1.65 1wbyA1 ARG 170 HG2 -0.06 -0.03 -0.03 -0.04 1.67 1.50 1wbyA1 ARG 170 HG3 -0.22 -0.01 0.05 -0.04 1.67 1.45 1wbyA1 ARG 170 HD2 -1.04 -0.01 -0.00 -0.04 3.22 2.12 1wbyA1 ARG 170 HD3 -0.12 -0.01 -0.02 -0.04 3.22 3.03 1wbyA1 TYR 171 H -0.16 0.70 0.00 -0.55 8.29 8.27 1wbyA1 TYR 171 HA 0.11 0.00 0.40 -0.75 4.56 4.32 1wbyA1 TYR 171 HB2 -0.08 0.09 0.12 -0.04 3.06 3.15 1wbyA1 TYR 171 HB3 -0.02 -0.06 0.01 -0.04 2.98 2.88 1wbyA1 TYR 171 HD2 0.25 -0.02 -0.09 -0.04 7.15 7.25 1wbyA1 TYR 171 HE2 0.42 -0.03 -0.08 -0.04 6.85 7.11 1wbyA1 LEU 172 H -0.04 0.65 -0.14 -0.55 8.37 8.29 1wbyA1 LEU 172 HA -0.26 0.00 0.40 -0.75 4.35 3.74 1wbyA1 LEU 172 HB2 0.01 0.12 0.12 -0.04 1.64 1.86 1wbyA1 LEU 172 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.64 1wbyA1 LEU 172 HG -0.24 0.06 0.02 -0.04 1.64 1.44 1wbyA1 LEU 172 HD13 -1.00 -0.03 -0.11 -0.04 0.93 -0.25 1wbyA1 LEU 172 HD23 -0.38 -0.02 -0.03 -0.04 0.89 0.42 1wbyA1 LYS 173 H -0.01 0.43 -0.26 -0.55 8.42 8.02 1wbyA1 LYS 173 HA -0.04 0.03 0.58 -0.75 4.32 4.13 1wbyA1 LYS 173 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1wbyA1 LYS 173 HB3 -0.02 0.12 0.26 -0.04 1.79 2.10 1wbyA1 LYS 173 HG2 -0.03 0.00 -0.25 -0.04 1.46 1.14 1wbyA1 LYS 173 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 1wbyA1 LYS 173 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 1wbyA1 LYS 173 HD3 -0.03 0.01 0.03 -0.04 1.68 1.64 1wbyA1 LYS 173 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1wbyA1 LYS 173 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1wbyA1 ASN 174 H -0.02 0.77 0.13 -0.55 8.53 8.86 1wbyA1 ASN 174 HA 0.03 0.01 0.48 -0.75 4.76 4.53 1wbyA1 ASN 174 HB2 0.22 0.01 0.19 -0.04 2.88 3.27 1wbyA1 ASN 174 HB3 0.36 0.05 0.06 -0.04 2.79 3.21 1wbyA1 ASN 174 HD21 0.04 -0.06 0.03 -0.04 7.03 7.00 1wbyA1 ASN 174 HD22 0.03 -0.08 0.03 -0.04 7.74 7.68 1wbyA1 GLY 175 H -0.60 0.85 -0.07 -0.55 8.43 8.06 1wbyA1 GLY 175 HA2 -0.60 0.06 0.73 -0.51 4.01 3.69 1wbyA1 GLY 175 HA3 -2.30 0.00 0.34 -0.51 4.01 1.55 1wbyA1 ASN 176 H -0.22 0.39 -0.52 -0.55 8.53 7.64 1wbyA1 ASN 176 HA -0.14 0.07 0.37 -0.75 4.76 4.31 1wbyA1 ASN 176 HB2 -0.08 0.27 0.25 -0.04 2.88 3.27 1wbyA1 ASN 176 HB3 -0.06 -0.09 0.10 -0.04 2.79 2.71 1wbyA1 ASN 176 HD21 0.00 -0.06 0.01 -0.04 7.03 6.95 1wbyA1 ASN 176 HD22 -0.02 0.15 0.07 -0.04 7.74 7.90 1wbyA1 ALA 177 H -0.07 0.15 -0.18 -0.55 8.40 7.75 1wbyA1 ALA 177 HA 0.00 0.11 0.33 -0.75 4.34 4.03 1wbyA1 ALA 177 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1wbyA1 THR 178 H -0.07 0.21 -0.25 -0.55 8.28 7.62 1wbyA1 THR 178 HA 0.04 0.15 0.75 -0.75 4.39 4.58 1wbyA1 THR 178 HB 0.05 0.05 0.17 -0.04 4.32 4.54 1wbyA1 THR 178 HG23 0.16 0.00 -0.02 -0.04 1.22 1.32 1wbyA1 LEU 179 H -0.13 0.56 0.14 -0.55 8.37 8.40 1wbyA1 LEU 179 HA 0.15 0.03 0.39 -0.75 4.35 4.16 1wbyA1 LEU 179 HB2 -0.18 0.10 0.04 -0.04 1.64 1.55 1wbyA1 LEU 179 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.53 1wbyA1 LEU 179 HG -0.03 -0.01 -0.04 -0.04 1.64 1.52 1wbyA1 LEU 179 HD13 0.15 -0.02 0.01 -0.04 0.93 1.03 1wbyA1 LEU 179 HD23 -0.60 -0.04 -0.13 -0.04 0.89 0.08 1wbyA1 LEU 180 H 0.03 0.42 -0.16 -0.55 8.37 8.11 1wbyA1 LEU 180 HA 0.10 0.11 0.47 -0.75 4.35 4.29 1wbyA1 LEU 180 HB2 0.04 0.23 0.12 -0.04 1.64 1.99 1wbyA1 LEU 180 HB3 0.07 -0.06 0.07 -0.04 1.64 1.68 1wbyA1 LEU 180 HG 0.15 0.00 0.00 -0.04 1.64 1.75 1wbyA1 LEU 180 HD13 0.03 -0.04 0.02 -0.04 0.93 0.90 1wbyA1 LEU 180 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 1wbyA1 ARG 181 H 0.11 0.11 -0.50 -0.55 8.46 7.63 1wbyA1 ARG 181 HA 0.10 -0.04 0.51 -0.75 4.34 4.16 1wbyA1 ARG 181 HB2 0.10 0.26 0.06 -0.04 1.90 2.28 1wbyA1 ARG 181 HB3 0.11 0.00 -0.07 -0.04 1.80 1.80 1wbyA1 ARG 181 HG2 0.06 -0.12 0.13 -0.04 1.67 1.70 1wbyA1 ARG 181 HG3 0.05 0.60 0.27 -0.04 1.67 2.55 1wbyA1 ARG 181 HD2 0.03 -0.08 0.08 -0.04 3.22 3.22 1wbyA1 ARG 181 HD3 0.02 -0.05 0.07 -0.04 3.22 3.22 1wbyA1 THR 182 H 0.14 0.11 0.20 -0.55 8.28 8.18 1wbyA1 THR 182 HA 0.38 0.25 0.54 -0.75 4.39 4.81 1wbyA1 THR 182 HB 0.29 0.10 0.16 -0.04 4.32 4.82 1wbyA1 THR 182 HG23 0.09 0.02 -0.19 -0.04 1.22 1.10 1wbyA1 ASP 183 H 0.38 0.68 0.25 -0.55 8.40 9.16 1wbyA1 ASP 183 HA 0.14 0.08 0.61 -0.75 4.63 4.70 1wbyA1 ASP 183 HB2 0.24 -0.12 0.15 -0.04 2.71 2.94 1wbyA1 ASP 183 HB3 0.12 0.20 0.13 -0.04 2.70 3.11 1wbyA1 SER 184 H 0.11 0.12 0.05 -0.55 8.46 8.19 1wbyA1 SER 184 HA 0.00 0.01 0.47 -0.75 4.49 4.22 1wbyA1 SER 184 HB2 0.07 -0.03 -0.12 -0.04 3.95 3.84 1wbyA1 SER 184 HB3 0.10 0.04 0.06 -0.04 3.93 4.09 1wbyA1 PRO 185 HA 0.17 0.20 0.25 -0.51 4.44 4.56 1wbyA1 PRO 185 HB2 -0.01 -0.02 -0.14 -0.04 2.28 2.07 1wbyA1 PRO 185 HB3 0.03 -0.05 -0.06 -0.04 2.02 1.90 1wbyA1 PRO 185 HG2 -0.21 0.00 -0.10 -0.04 2.03 1.68 1wbyA1 PRO 185 HG3 -0.57 0.07 -0.05 -0.04 2.03 1.44 1wbyA1 PRO 185 HD2 -0.05 0.09 0.05 -0.04 3.68 3.73 1wbyA1 PRO 185 HD3 -0.43 0.08 0.15 -0.04 3.65 3.41 1wbyA1 LYS 186 H 0.16 0.66 0.32 -0.55 8.42 9.00 1wbyA1 LYS 186 HA 0.08 0.15 0.84 -0.75 4.32 4.64 1wbyA1 LYS 186 HB2 0.11 -0.09 0.09 -0.04 1.87 1.94 1wbyA1 LYS 186 HB3 0.07 -0.01 0.06 -0.04 1.79 1.87 1wbyA1 LYS 186 HG2 0.07 0.13 -0.14 -0.04 1.46 1.48 1wbyA1 LYS 186 HG3 0.08 0.07 0.01 -0.04 1.46 1.58 1wbyA1 LYS 186 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 1wbyA1 LYS 186 HD3 0.04 -0.01 0.00 -0.04 1.68 1.66 1wbyA1 LYS 186 HE2 0.04 0.00 -0.01 -0.04 2.99 2.97 1wbyA1 LYS 186 HE3 0.05 0.10 -0.02 -0.04 2.99 3.08 1wbyA1 ALA 187 H 0.11 0.23 0.10 -0.55 8.40 8.29 1wbyA1 ALA 187 HA 0.23 0.29 0.87 -0.75 4.34 4.98 1wbyA1 ALA 187 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 1wbyA1 HIS 188 H 0.18 0.40 0.31 -0.55 8.41 8.75 1wbyA1 HIS 188 HA 0.12 0.11 0.50 -0.75 4.63 4.61 1wbyA1 HIS 188 HB2 0.11 0.01 0.15 -0.04 3.26 3.49 1wbyA1 HIS 188 HB3 0.07 0.10 -0.10 -0.04 3.20 3.23 1wbyA1 HIS 188 HD2 0.05 0.07 -0.23 -0.04 6.97 6.81 1wbyA1 HIS 188 HE1 -0.32 -0.00 -0.10 -0.04 7.75 7.28 1wbyA1 VAL 189 H 0.31 0.23 0.21 -0.55 8.24 8.44 1wbyA1 VAL 189 HA 0.32 0.33 1.12 -0.75 4.13 5.15 1wbyA1 VAL 189 HB 0.39 0.03 0.00 -0.04 2.12 2.50 1wbyA1 VAL 189 HG13 0.56 -0.00 -0.22 -0.04 0.97 1.26 1wbyA1 VAL 189 HG23 0.15 -0.02 -0.30 -0.04 0.95 0.74 1wbyA1 THR 190 H 0.35 0.63 0.34 -0.55 8.28 9.06 1wbyA1 THR 190 HA 0.26 0.22 0.96 -0.75 4.39 5.07 1wbyA1 THR 190 HB -0.08 -0.01 0.09 -0.04 4.32 4.27 1wbyA1 THR 190 HG23 0.25 0.01 -0.10 -0.04 1.22 1.34 1wbyA1 HIS 191 H -0.47 0.27 0.17 -0.55 8.41 7.83 1wbyA1 HIS 191 HA -0.75 0.30 1.00 -0.75 4.63 4.43 1wbyA1 HIS 191 HB2 -2.75 -0.02 -0.19 -0.04 3.26 0.26 1wbyA1 HIS 191 HB3 -1.32 0.00 0.08 -0.04 3.20 1.92 1wbyA1 HIS 191 HD2 -0.98 0.00 -0.07 -0.04 6.97 5.88 1wbyA1 HIS 191 HE1 -0.15 -0.03 -0.13 -0.04 7.75 7.40 1wbyA1 HIS 192 H -0.70 0.54 0.32 -0.55 8.41 8.02 1wbyA1 HIS 192 HA -0.23 0.20 0.95 -0.75 4.63 4.80 1wbyA1 HIS 192 HB2 -0.23 -0.05 -0.00 -0.04 3.26 2.94 1wbyA1 HIS 192 HB3 -0.15 0.09 0.10 -0.04 3.20 3.19 1wbyA1 HIS 192 HD2 -0.21 -0.01 -0.21 -0.04 6.97 6.49 1wbyA1 HIS 192 HE1 0.09 0.01 -0.08 -0.04 7.75 7.73 1wbyA1 PRO 193 HA -0.15 0.05 0.70 -0.51 4.44 4.53 1wbyA1 PRO 193 HB2 -0.05 0.05 0.02 -0.04 2.28 2.25 1wbyA1 PRO 193 HB3 -0.05 0.01 0.06 -0.04 2.02 1.99 1wbyA1 PRO 193 HG2 -0.02 0.05 0.08 -0.04 2.03 2.09 1wbyA1 PRO 193 HG3 -0.04 0.03 0.06 -0.04 2.03 2.03 1wbyA1 PRO 193 HD2 -0.01 0.12 0.24 -0.04 3.68 3.99 1wbyA1 PRO 193 HD3 -0.04 0.17 0.21 -0.04 3.65 3.95 1wbyA1 ARG 194 H -0.11 0.33 0.26 -0.55 8.46 8.38 1wbyA1 ARG 194 HA -0.09 0.16 0.74 -0.75 4.34 4.40 1wbyA1 ARG 194 HB2 -0.12 0.02 -0.10 -0.04 1.90 1.66 1wbyA1 ARG 194 HB3 -0.14 -0.03 -0.23 -0.04 1.80 1.36 1wbyA1 ARG 194 HG2 -0.11 -0.02 -0.20 -0.04 1.67 1.29 1wbyA1 ARG 194 HG3 -0.09 -0.05 -0.17 -0.04 1.67 1.32 1wbyA1 ARG 194 HD2 -0.06 -0.01 -0.40 -0.04 3.22 2.70 1wbyA1 ARG 194 HD3 -0.07 0.01 -0.12 -0.04 3.22 3.00 1wbyA1 SER 195 H -0.08 0.43 0.22 -0.55 8.46 8.48 1wbyA1 SER 195 HA -0.04 0.12 0.54 -0.75 4.49 4.36 1wbyA1 SER 195 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.94 1wbyA1 SER 195 HB3 -0.04 0.11 -0.12 -0.04 3.93 3.83 1wbyA1 LYS 196 H -0.03 0.14 0.13 -0.55 8.42 8.11 1wbyA1 LYS 196 HA -0.02 -0.03 0.42 -0.75 4.32 3.94 1wbyA1 LYS 196 HB2 -0.02 0.01 0.17 -0.04 1.87 1.99 1wbyA1 LYS 196 HB3 -0.02 0.02 0.14 -0.04 1.79 1.90 1wbyA1 LYS 196 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 1wbyA1 LYS 196 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.34 1wbyA1 LYS 196 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 1wbyA1 LYS 196 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 1wbyA1 LYS 196 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1wbyA1 LYS 196 HE3 -0.00 0.00 0.02 -0.04 2.99 2.96 1wbyA1 GLY 197 H -0.02 0.07 0.24 -0.55 8.43 8.18 1wbyA1 GLY 197 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.89 1wbyA1 GLY 197 HA3 -0.01 0.06 0.48 -0.51 4.01 4.03 1wbyA1 GLU 198 H -0.05 0.56 0.09 -0.55 8.60 8.66 1wbyA1 GLU 198 HA -0.07 0.21 1.04 -0.75 4.29 4.71 1wbyA1 GLU 198 HB2 -0.06 0.05 -0.23 -0.04 2.09 1.80 1wbyA1 GLU 198 HB3 -0.09 -0.09 -0.12 -0.04 1.99 1.65 1wbyA1 GLU 198 HG2 -0.07 0.03 -0.24 -0.04 2.34 2.01 1wbyA1 GLU 198 HG3 -0.04 0.11 -0.22 -0.04 2.34 2.15 1wbyA1 VAL 199 H -0.16 0.81 0.36 -0.55 8.24 8.70 1wbyA1 VAL 199 HA -0.23 0.10 1.04 -0.75 4.13 4.29 1wbyA1 VAL 199 HB -0.66 0.18 0.09 -0.04 2.12 1.68 1wbyA1 VAL 199 HG13 -0.16 -0.05 -0.21 -0.04 0.97 0.52 1wbyA1 VAL 199 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.60 1wbyA1 THR 200 H -0.31 0.50 0.18 -0.55 8.28 8.11 1wbyA1 THR 200 HA -0.30 0.32 1.07 -0.75 4.39 4.72 1wbyA1 THR 200 HB -0.14 -0.04 0.05 -0.04 4.32 4.15 1wbyA1 THR 200 HG23 -0.22 -0.01 -0.24 -0.04 1.22 0.72 1wbyA1 LEU 201 H -0.48 0.65 0.34 -0.55 8.37 8.33 1wbyA1 LEU 201 HA -0.28 0.31 1.03 -0.75 4.35 4.66 1wbyA1 LEU 201 HB2 -1.04 -0.03 0.15 -0.04 1.64 0.67 1wbyA1 LEU 201 HB3 -0.23 0.02 -0.00 -0.04 1.64 1.39 1wbyA1 LEU 201 HG -0.41 -0.04 -0.20 -0.04 1.64 0.95 1wbyA1 LEU 201 HD13 -0.17 -0.02 -0.01 -0.04 0.93 0.69 1wbyA1 LEU 201 HD23 -0.18 0.01 -0.01 -0.04 0.89 0.68 1wbyA1 ARG 202 H -0.03 0.52 0.17 -0.55 8.46 8.56 1wbyA1 ARG 202 HA 0.02 0.27 1.03 -0.75 4.34 4.91 1wbyA1 ARG 202 HB2 -0.34 -0.01 -0.16 -0.04 1.90 1.35 1wbyA1 ARG 202 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 1wbyA1 ARG 202 HG2 -1.66 -0.03 -0.26 -0.04 1.67 -0.32 1wbyA1 ARG 202 HG3 -0.71 0.04 -0.23 -0.04 1.67 0.73 1wbyA1 ARG 202 HD2 -3.22 0.00 -0.17 -0.04 3.22 -0.21 1wbyA1 ARG 202 HD3 -2.44 -0.00 -0.21 -0.04 3.22 0.53 1wbyA1 CYS 203 H 0.32 0.78 0.32 -0.55 8.50 9.37 1wbyA1 CYS 203 HA 0.18 0.19 0.98 -0.75 4.58 5.18 1wbyA1 CYS 203 HB2 -0.07 -0.03 -0.05 -0.04 2.97 2.78 1wbyA1 CYS 203 HB3 0.06 -0.00 0.17 -0.04 2.97 3.16 1wbyA1 TRP 204 H 0.25 0.72 0.41 -0.55 7.97 8.80 1wbyA1 TRP 204 HA 0.21 0.14 0.75 -0.75 4.62 4.97 1wbyA1 TRP 204 HB2 -0.46 -0.06 0.11 -0.04 3.23 2.79 1wbyA1 TRP 204 HB3 0.09 0.02 0.00 -0.04 3.23 3.30 1wbyA1 TRP 204 HD1 -0.36 0.14 -0.06 -0.04 7.22 6.89 1wbyA1 TRP 204 HE1 -0.01 -0.06 -0.09 -0.04 10.20 10.00 1wbyA1 TRP 204 HE3 0.27 0.05 -0.09 -0.04 7.59 7.77 1wbyA1 TRP 204 HZ2 -0.15 -0.01 -0.10 -0.04 7.44 7.14 1wbyA1 TRP 204 HZ3 0.28 0.01 -0.10 -0.04 7.13 7.28 1wbyA1 TRP 204 HH2 -0.04 0.00 -0.08 -0.04 7.19 7.03 1wbyA1 ALA 205 H 0.41 0.65 0.38 -0.55 8.40 9.29 1wbyA1 ALA 205 HA 0.24 0.17 0.63 -0.75 4.34 4.62 1wbyA1 ALA 205 HB3 0.07 -0.01 -0.05 -0.04 1.41 1.39 1wbyA1 LEU 206 H 0.29 0.49 0.29 -0.55 8.37 8.89 1wbyA1 LEU 206 HA 0.25 0.17 1.13 -0.75 4.35 5.15 1wbyA1 LEU 206 HB2 0.19 0.06 0.06 -0.04 1.64 1.90 1wbyA1 LEU 206 HB3 0.15 -0.03 0.08 -0.04 1.64 1.79 1wbyA1 LEU 206 HG 0.41 -0.08 -0.33 -0.04 1.64 1.60 1wbyA1 LEU 206 HD13 0.17 0.00 -0.08 -0.04 0.93 0.97 1wbyA1 LEU 206 HD23 0.41 0.02 -0.05 -0.04 0.89 1.22 1wbyA1 GLY 207 H 0.02 0.18 0.19 -0.55 8.43 8.27 1wbyA1 GLY 207 HA2 0.00 -0.07 0.30 -0.51 4.01 3.73 1wbyA1 GLY 207 HA3 0.07 0.06 0.29 -0.51 4.01 3.91 1wbyA1 PHE 208 H -0.20 0.29 -0.08 -0.55 8.34 7.80 1wbyA1 PHE 208 HA 0.02 0.43 0.55 -0.75 4.62 4.86 1wbyA1 PHE 208 HB2 -0.53 0.08 -0.01 -0.04 3.15 2.64 1wbyA1 PHE 208 HB3 -0.13 -0.10 -0.23 -0.04 3.06 2.56 1wbyA1 PHE 208 HD2 0.09 0.09 -0.44 -0.04 7.28 6.98 1wbyA1 PHE 208 HE2 0.07 0.12 -0.18 -0.04 7.38 7.34 1wbyA1 PHE 208 HZ 0.07 -0.01 -0.34 -0.04 7.32 7.00 1wbyA1 TYR 209 H 0.35 0.66 0.33 -0.55 8.29 9.08 1wbyA1 TYR 209 HA 0.39 -0.03 0.47 -0.75 4.56 4.65 1wbyA1 TYR 209 HB2 0.19 0.05 -0.16 -0.04 3.06 3.09 1wbyA1 TYR 209 HB3 0.18 -0.08 -0.05 -0.04 2.98 2.99 1wbyA1 TYR 209 HD2 0.26 0.05 -0.12 -0.04 7.15 7.29 1wbyA1 TYR 209 HE2 0.18 0.11 0.01 -0.04 6.85 7.11 1wbyA1 PRO 210 HA -0.94 0.13 0.36 -0.51 4.44 3.47 1wbyA1 PRO 210 HB2 -0.32 -0.14 0.15 -0.04 2.28 1.94 1wbyA1 PRO 210 HB3 -0.73 0.16 0.17 -0.04 2.02 1.58 1wbyA1 PRO 210 HG2 -0.21 -0.07 0.07 -0.04 2.03 1.78 1wbyA1 PRO 210 HG3 -0.20 0.15 0.12 -0.04 2.03 2.06 1wbyA1 PRO 210 HD2 -0.10 -0.02 0.36 -0.04 3.68 3.87 1wbyA1 PRO 210 HD3 -0.04 0.32 0.26 -0.04 3.65 4.15 1wbyA1 ALA 211 H -0.37 0.16 0.10 -0.55 8.40 7.75 1wbyA1 ALA 211 HA -0.25 0.10 0.19 -0.75 4.34 3.64 1wbyA1 ALA 211 HB3 -0.96 0.00 0.03 -0.04 1.41 0.44 1wbyA1 ASP 212 H -0.11 0.01 -0.30 -0.55 8.40 7.46 1wbyA1 ASP 212 HA -0.06 0.03 0.34 -0.75 4.63 4.18 1wbyA1 ASP 212 HB2 -0.14 -0.00 -0.03 -0.04 2.71 2.50 1wbyA1 ASP 212 HB3 -0.09 0.01 -0.00 -0.04 2.70 2.57 1wbyA1 ILE 213 H -0.04 0.25 0.25 -0.55 8.25 8.15 1wbyA1 ILE 213 HA -0.03 0.18 0.73 -0.75 4.18 4.32 1wbyA1 ILE 213 HB -0.35 0.14 -0.40 -0.04 1.89 1.24 1wbyA1 ILE 213 HG12 -0.18 -0.08 -0.18 -0.04 1.49 1.00 1wbyA1 ILE 213 HG13 -0.16 0.25 0.13 -0.04 1.21 1.39 1wbyA1 ILE 213 HG23 -0.12 -0.00 -0.15 -0.04 0.93 0.62 1wbyA1 ILE 213 HD13 -0.92 -0.02 -0.16 -0.04 0.88 -0.26 1wbyA1 THR 214 H 0.03 0.59 0.30 -0.55 8.28 8.64 1wbyA1 THR 214 HA -0.00 0.15 0.81 -0.75 4.39 4.60 1wbyA1 THR 214 HB 0.12 -0.06 0.09 -0.04 4.32 4.43 1wbyA1 THR 214 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 1wbyA1 LEU 215 H 0.02 0.22 0.11 -0.55 8.37 8.18 1wbyA1 LEU 215 HA 0.00 0.39 0.99 -0.75 4.35 4.99 1wbyA1 LEU 215 HB2 0.03 -0.03 -0.03 -0.04 1.64 1.58 1wbyA1 LEU 215 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.56 1wbyA1 LEU 215 HG -0.03 -0.08 -0.29 -0.04 1.64 1.21 1wbyA1 LEU 215 HD13 0.05 0.04 -0.32 -0.04 0.93 0.66 1wbyA1 LEU 215 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.62 1wbyA1 THR 216 H -0.03 0.54 0.30 -0.55 8.28 8.54 1wbyA1 THR 216 HA 0.11 0.14 0.80 -0.75 4.39 4.68 1wbyA1 THR 216 HB 0.10 -0.03 0.08 -0.04 4.32 4.43 1wbyA1 THR 216 HG23 0.10 0.03 -0.27 -0.04 1.22 1.04 1wbyA1 TRP 217 H 0.28 0.13 0.13 -0.55 7.97 7.97 1wbyA1 TRP 217 HA 0.09 0.32 0.98 -0.75 4.62 5.26 1wbyA1 TRP 217 HB2 0.08 -0.02 -0.04 -0.04 3.23 3.20 1wbyA1 TRP 217 HB3 0.14 0.02 -0.07 -0.04 3.23 3.27 1wbyA1 TRP 217 HD1 0.05 -0.03 -0.36 -0.04 7.22 6.83 1wbyA1 TRP 217 HE1 0.02 0.37 -0.10 -0.04 10.20 10.46 1wbyA1 TRP 217 HE3 0.19 0.02 -0.19 -0.04 7.59 7.57 1wbyA1 TRP 217 HZ2 0.02 -0.08 -0.45 -0.04 7.44 6.89 1wbyA1 TRP 217 HZ3 0.18 0.12 -0.42 -0.04 7.13 6.98 1wbyA1 TRP 217 HH2 0.12 -0.05 -0.22 -0.04 7.19 7.00 1wbyA1 GLN 218 H 0.50 0.39 0.29 -0.55 8.47 9.10 1wbyA1 GLN 218 HA 0.17 0.32 0.89 -0.75 4.36 4.98 1wbyA1 GLN 218 HB2 0.11 0.10 -0.10 -0.04 2.15 2.22 1wbyA1 GLN 218 HB3 0.09 -0.10 -0.21 -0.04 2.02 1.76 1wbyA1 GLN 218 HG2 0.08 0.03 -0.53 -0.04 2.40 1.94 1wbyA1 GLN 218 HG3 0.10 -0.01 -0.43 -0.04 2.39 2.01 1wbyA1 GLN 218 HE21 0.04 0.02 -0.16 -0.04 6.97 6.82 1wbyA1 GLN 218 HE22 0.04 -0.11 -0.23 -0.04 7.69 7.35 1wbyA1 LEU 219 H 0.06 0.60 0.27 -0.55 8.37 8.76 1wbyA1 LEU 219 HA -0.17 0.36 0.84 -0.75 4.35 4.63 1wbyA1 LEU 219 HB2 -0.55 0.03 -0.01 -0.04 1.64 1.07 1wbyA1 LEU 219 HB3 -0.06 0.02 0.08 -0.04 1.64 1.63 1wbyA1 LEU 219 HG -0.18 -0.01 -0.19 -0.04 1.64 1.22 1wbyA1 LEU 219 HD13 -0.82 0.04 0.02 -0.04 0.93 0.13 1wbyA1 LEU 219 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 1wbyA1 ASN 220 H -0.09 0.33 0.18 -0.55 8.53 8.40 1wbyA1 ASN 220 HA -0.03 0.05 0.35 -0.75 4.76 4.37 1wbyA1 ASN 220 HB2 -0.04 0.09 -0.29 -0.04 2.88 2.60 1wbyA1 ASN 220 HB3 -0.02 0.01 0.21 -0.04 2.79 2.95 1wbyA1 ASN 220 HD21 -0.03 -0.01 0.04 -0.04 7.03 7.00 1wbyA1 ASN 220 HD22 -0.02 0.01 0.08 -0.04 7.74 7.77 1wbyA1 GLY 221 H 0.00 0.04 -0.51 -0.55 8.43 7.42 1wbyA1 GLY 221 HA2 0.02 -0.01 0.20 -0.51 4.01 3.71 1wbyA1 GLY 221 HA3 0.01 0.14 0.63 -0.51 4.01 4.28 1wbyA1 GLU 222 H 0.02 0.48 -0.09 -0.55 8.60 8.47 1wbyA1 GLU 222 HA 0.03 0.13 0.98 -0.75 4.29 4.68 1wbyA1 GLU 222 HB2 0.03 -0.02 0.08 -0.04 2.09 2.13 1wbyA1 GLU 222 HB3 0.02 0.00 -0.11 -0.04 1.99 1.86 1wbyA1 GLU 222 HG2 0.02 0.36 0.20 -0.04 2.34 2.87 1wbyA1 GLU 222 HG3 0.03 0.03 -0.02 -0.04 2.34 2.33 1wbyA1 GLU 223 H 0.04 0.08 0.19 -0.55 8.60 8.36 1wbyA1 GLU 223 HA 0.09 0.21 0.52 -0.75 4.29 4.36 1wbyA1 GLU 223 HB2 0.04 -0.02 0.12 -0.04 2.09 2.18 1wbyA1 GLU 223 HB3 0.06 -0.08 0.14 -0.04 1.99 2.06 1wbyA1 GLU 223 HG2 0.04 0.00 0.11 -0.04 2.34 2.44 1wbyA1 GLU 223 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 1wbyA1 LEU 224 H 0.13 0.24 0.19 -0.55 8.37 8.38 1wbyA1 LEU 224 HA 0.08 0.25 0.85 -0.75 4.35 4.77 1wbyA1 LEU 224 HB2 0.21 -0.05 -0.05 -0.04 1.64 1.71 1wbyA1 LEU 224 HB3 0.11 0.01 0.02 -0.04 1.64 1.74 1wbyA1 LEU 224 HG 0.18 0.03 -0.32 -0.04 1.64 1.49 1wbyA1 LEU 224 HD13 0.28 -0.02 -0.21 -0.04 0.93 0.94 1wbyA1 LEU 224 HD23 0.11 0.04 -0.04 -0.04 0.89 0.95 1wbyA1 THR 225 H 0.06 0.07 -0.12 -0.55 8.28 7.74 1wbyA1 THR 225 HA 0.06 0.05 0.35 -0.75 4.39 4.10 1wbyA1 THR 225 HB 0.02 0.03 0.01 -0.04 4.32 4.35 1wbyA1 THR 225 HG23 0.03 0.00 0.07 -0.04 1.22 1.27 1wbyA1 GLN 226 H 0.03 0.05 -0.03 -0.55 8.47 7.98 1wbyA1 GLN 226 HA 0.02 0.08 0.80 -0.75 4.36 4.51 1wbyA1 GLN 226 HB2 0.02 0.02 -0.00 -0.04 2.15 2.14 1wbyA1 GLN 226 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1wbyA1 GLN 226 HG2 0.02 -0.07 0.09 -0.04 2.40 2.40 1wbyA1 GLN 226 HG3 0.02 0.04 0.05 -0.04 2.39 2.46 1wbyA1 GLN 226 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1wbyA1 GLN 226 HE22 0.01 0.02 -0.04 -0.04 7.69 7.65 1wbyA1 ASP 227 H 0.02 0.12 0.14 -0.55 8.40 8.13 1wbyA1 ASP 227 HA 0.00 -0.06 0.33 -0.75 4.63 4.15 1wbyA1 ASP 227 HB2 0.04 0.25 0.31 -0.04 2.71 3.27 1wbyA1 ASP 227 HB3 0.01 -0.08 0.19 -0.04 2.70 2.77 1wbyA1 MET 228 H 0.04 0.32 0.04 -0.55 8.47 8.32 1wbyA1 MET 228 HA -0.00 0.24 1.24 -0.75 4.52 5.24 1wbyA1 MET 228 HB2 0.14 0.01 -0.01 -0.04 2.15 2.25 1wbyA1 MET 228 HB3 0.11 0.11 -0.08 -0.04 2.03 2.13 1wbyA1 MET 228 HG2 0.09 0.15 0.08 -0.04 2.63 2.91 1wbyA1 MET 228 HG3 0.12 -0.04 -0.36 -0.04 2.56 2.24 1wbyA1 MET 228 HE3 0.54 -0.01 -0.26 -0.04 2.10 2.33 1wbyA1 GLU 229 H 0.06 0.61 0.34 -0.55 8.60 9.07 1wbyA1 GLU 229 HA 0.05 0.14 0.94 -0.75 4.29 4.66 1wbyA1 GLU 229 HB2 0.08 0.01 0.03 -0.04 2.09 2.16 1wbyA1 GLU 229 HB3 0.24 -0.08 0.11 -0.04 1.99 2.22 1wbyA1 GLU 229 HG2 0.12 0.01 -0.26 -0.04 2.34 2.16 1wbyA1 GLU 229 HG3 0.07 0.02 0.00 -0.04 2.34 2.39 1wbyA1 LEU 230 H -0.03 0.23 0.16 -0.55 8.37 8.19 1wbyA1 LEU 230 HA -0.09 0.22 1.06 -0.75 4.35 4.78 1wbyA1 LEU 230 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.53 1wbyA1 LEU 230 HB3 -0.06 -0.04 0.19 -0.04 1.64 1.69 1wbyA1 LEU 230 HG -0.10 0.20 -0.01 -0.04 1.64 1.69 1wbyA1 LEU 230 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 1wbyA1 LEU 230 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1wbyA1 VAL 231 H -0.95 0.32 0.19 -0.55 8.24 7.25 1wbyA1 VAL 231 HA -0.49 0.05 0.60 -0.75 4.13 3.53 1wbyA1 VAL 231 HB -0.53 0.17 0.08 -0.04 2.12 1.79 1wbyA1 VAL 231 HG13 -1.17 -0.02 -0.00 -0.04 0.97 -0.26 1wbyA1 VAL 231 HG23 -1.30 0.04 -0.00 -0.04 0.95 -0.35 1wbyA1 GLU 232 H -0.22 0.07 0.17 -0.55 8.60 8.08 1wbyA1 GLU 232 HA -0.10 0.06 0.63 -0.75 4.29 4.13 1wbyA1 GLU 232 HB2 -0.07 -0.03 0.12 -0.04 2.09 2.07 1wbyA1 GLU 232 HB3 -0.05 0.07 0.08 -0.04 1.99 2.06 1wbyA1 GLU 232 HG2 -0.05 -0.00 0.05 -0.04 2.34 2.30 1wbyA1 GLU 232 HG3 -0.07 0.04 0.04 -0.04 2.34 2.31 1wbyA1 THR 233 H -0.03 0.07 0.19 -0.55 8.28 7.96 1wbyA1 THR 233 HA 0.05 0.21 0.60 -0.75 4.39 4.50 1wbyA1 THR 233 HB 0.00 -0.08 0.09 -0.04 4.32 4.29 1wbyA1 THR 233 HG23 0.17 0.04 -0.05 -0.04 1.22 1.34 1wbyA1 ARG 234 H 0.12 0.47 0.39 -0.55 8.46 8.89 1wbyA1 ARG 234 HA 0.10 0.16 0.84 -0.75 4.34 4.70 1wbyA1 ARG 234 HB2 0.06 0.07 -0.02 -0.04 1.90 1.96 1wbyA1 ARG 234 HB3 0.04 0.02 -0.08 -0.04 1.80 1.74 1wbyA1 ARG 234 HG2 0.01 0.16 0.01 -0.04 1.67 1.80 1wbyA1 ARG 234 HG3 0.08 0.05 0.22 -0.04 1.67 1.98 1wbyA1 ARG 234 HD2 0.16 -0.10 -0.10 -0.04 3.22 3.13 1wbyA1 ARG 234 HD3 0.10 0.06 -0.11 -0.04 3.22 3.23 1wbyA1 PRO 235 HA -0.44 0.18 0.77 -0.51 4.44 4.44 1wbyA1 PRO 235 HB2 -0.16 -0.10 0.03 -0.04 2.28 2.00 1wbyA1 PRO 235 HB3 -0.20 0.07 0.10 -0.04 2.02 1.94 1wbyA1 PRO 235 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1wbyA1 PRO 235 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1wbyA1 PRO 235 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 1wbyA1 PRO 235 HD3 0.13 0.17 0.18 -0.04 3.65 4.09 1wbyA1 ALA 236 H -0.28 0.70 0.31 -0.55 8.40 8.59 1wbyA1 ALA 236 HA -0.04 0.16 0.62 -0.75 4.34 4.34 1wbyA1 ALA 236 HB3 -0.08 -0.03 -0.03 -0.04 1.41 1.24 1wbyA1 GLY 237 H -0.17 0.07 -0.12 -0.55 8.43 7.66 1wbyA1 GLY 237 HA2 -0.08 0.04 0.27 -0.51 4.01 3.73 1wbyA1 GLY 237 HA3 -0.06 0.24 0.74 -0.51 4.01 4.43 1wbyA1 ASP 238 H -0.12 0.02 -0.12 -0.55 8.40 7.64 1wbyA1 ASP 238 HA -0.07 0.28 0.82 -0.75 4.63 4.90 1wbyA1 ASP 238 HB2 -0.05 0.06 0.13 -0.04 2.71 2.81 1wbyA1 ASP 238 HB3 -0.05 0.06 -0.07 -0.04 2.70 2.59 1wbyA1 GLY 239 H -0.18 0.03 -0.07 -0.55 8.43 7.67 1wbyA1 GLY 239 HA2 -0.12 0.02 0.30 -0.51 4.01 3.70 1wbyA1 GLY 239 HA3 -0.11 0.23 0.73 -0.51 4.01 4.35 1wbyA1 THR 240 H -0.16 -0.12 -0.30 -0.55 8.28 7.15 1wbyA1 THR 240 HA 0.05 0.39 0.76 -0.75 4.39 4.84 1wbyA1 THR 240 HB -0.03 0.01 -0.28 -0.04 4.32 3.98 1wbyA1 THR 240 HG23 0.00 0.05 -0.26 -0.04 1.22 0.97 1wbyA1 PHE 241 H -0.23 0.57 0.26 -0.55 8.34 8.38 1wbyA1 PHE 241 HA -0.21 0.08 1.10 -0.75 4.62 4.84 1wbyA1 PHE 241 HB2 -0.90 0.10 -0.07 -0.04 3.15 2.24 1wbyA1 PHE 241 HB3 -0.33 0.04 0.03 -0.04 3.06 2.76 1wbyA1 PHE 241 HD2 -0.01 0.12 -0.28 -0.04 7.28 7.07 1wbyA1 PHE 241 HE2 0.13 0.03 -0.06 -0.04 7.38 7.44 1wbyA1 PHE 241 HZ 0.08 0.02 -0.03 -0.04 7.32 7.35 1wbyA1 GLN 242 H 0.01 0.67 0.40 -0.55 8.47 9.00 1wbyA1 GLN 242 HA 0.14 0.26 1.03 -0.75 4.36 5.03 1wbyA1 GLN 242 HB2 0.15 -0.00 0.01 -0.04 2.15 2.28 1wbyA1 GLN 242 HB3 0.29 0.03 0.10 -0.04 2.02 2.40 1wbyA1 GLN 242 HG2 0.08 -0.09 -0.07 -0.04 2.40 2.28 1wbyA1 GLN 242 HG3 0.01 -0.07 -0.29 -0.04 2.39 2.00 1wbyA1 GLN 242 HE21 0.08 0.03 -0.02 -0.04 6.97 7.02 1wbyA1 GLN 242 HE22 0.05 -0.07 -0.03 -0.04 7.69 7.60 1wbyA1 LYS 243 H 0.46 0.72 0.41 -0.55 8.42 9.46 1wbyA1 LYS 243 HA 0.01 0.09 0.41 -0.75 4.32 4.08 1wbyA1 LYS 243 HB2 0.35 0.03 -0.17 -0.04 1.87 2.03 1wbyA1 LYS 243 HB3 0.16 -0.03 -0.07 -0.04 1.79 1.81 1wbyA1 LYS 243 HG2 -0.08 0.03 0.05 -0.04 1.46 1.42 1wbyA1 LYS 243 HG3 -0.05 0.05 -0.06 -0.04 1.46 1.36 1wbyA1 LYS 243 HD2 0.05 0.00 -0.05 -0.04 1.69 1.64 1wbyA1 LYS 243 HD3 -0.01 -0.07 -0.12 -0.04 1.68 1.44 1wbyA1 LYS 243 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.90 1wbyA1 LYS 243 HE3 -0.07 0.03 0.01 -0.04 2.99 2.93 1wbyA1 TRP 244 H -0.34 0.24 0.19 -0.55 7.97 7.50 1wbyA1 TRP 244 HA -0.10 0.36 0.61 -0.75 4.62 4.73 1wbyA1 TRP 244 HB2 -0.67 -0.03 -0.08 -0.04 3.23 2.41 1wbyA1 TRP 244 HB3 -0.64 0.00 -0.03 -0.04 3.23 2.52 1wbyA1 TRP 244 HD1 -0.47 0.02 -0.18 -0.04 7.22 6.55 1wbyA1 TRP 244 HE1 -0.12 0.02 -0.09 -0.04 10.20 9.97 1wbyA1 TRP 244 HE3 -0.17 0.07 -0.64 -0.04 7.59 6.81 1wbyA1 TRP 244 HZ2 -0.09 0.02 -0.08 -0.04 7.44 7.25 1wbyA1 TRP 244 HZ3 -0.10 0.02 -0.19 -0.04 7.13 6.82 1wbyA1 TRP 244 HH2 -0.09 0.01 -0.13 -0.04 7.19 6.94 1wbyA1 ALA 245 H 0.30 0.43 0.26 -0.55 8.40 8.85 1wbyA1 ALA 245 HA 0.34 0.34 0.98 -0.75 4.34 5.25 1wbyA1 ALA 245 HB3 0.25 0.00 -0.07 -0.04 1.41 1.55 1wbyA1 SER 246 H 0.33 0.68 0.39 -0.55 8.46 9.32 1wbyA1 SER 246 HA -0.03 0.40 1.26 -0.75 4.49 5.37 1wbyA1 SER 246 HB2 -0.22 0.03 -0.04 -0.04 3.95 3.68 1wbyA1 SER 246 HB3 -0.28 -0.09 -0.12 -0.04 3.93 3.40 1wbyA1 VAL 247 H -0.57 0.54 0.40 -0.55 8.24 8.06 1wbyA1 VAL 247 HA -0.24 0.22 0.86 -0.75 4.13 4.22 1wbyA1 VAL 247 HB -0.41 0.10 0.03 -0.04 2.12 1.79 1wbyA1 VAL 247 HG13 -0.26 0.03 -0.18 -0.04 0.97 0.51 1wbyA1 VAL 247 HG23 -1.34 -0.01 -0.04 -0.04 0.95 -0.49 1wbyA1 VAL 248 H -0.20 0.26 0.20 -0.55 8.24 7.95 1wbyA1 VAL 248 HA -0.26 0.21 0.97 -0.75 4.13 4.31 1wbyA1 VAL 248 HB -0.12 0.01 0.11 -0.04 2.12 2.08 1wbyA1 VAL 248 HG13 -0.12 -0.01 -0.20 -0.04 0.97 0.60 1wbyA1 VAL 248 HG23 -0.12 -0.01 -0.09 -0.04 0.95 0.69 1wbyA1 VAL 249 H -0.25 0.75 0.39 -0.55 8.24 8.58 1wbyA1 VAL 249 HA -0.29 0.20 0.76 -0.75 4.13 4.04 1wbyA1 VAL 249 HB -0.45 0.03 -0.06 -0.04 2.12 1.59 1wbyA1 VAL 249 HG13 -0.20 -0.02 -0.24 -0.04 0.97 0.47 1wbyA1 VAL 249 HG23 -1.39 -0.00 -0.25 -0.04 0.95 -0.73 1wbyA1 PRO 250 HA -0.02 0.24 0.73 -0.51 4.44 4.88 1wbyA1 PRO 250 HB2 0.07 -0.08 -0.02 -0.04 2.28 2.21 1wbyA1 PRO 250 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1wbyA1 PRO 250 HG2 0.11 0.04 0.08 -0.04 2.03 2.21 1wbyA1 PRO 250 HG3 0.04 0.07 0.09 -0.04 2.03 2.18 1wbyA1 PRO 250 HD2 0.14 0.09 0.17 -0.04 3.68 4.04 1wbyA1 PRO 250 HD3 0.01 0.22 0.24 -0.04 3.65 4.07 1wbyA1 LEU 251 H -0.01 0.64 0.23 -0.55 8.37 8.69 1wbyA1 LEU 251 HA 0.03 -0.01 0.43 -0.75 4.35 4.04 1wbyA1 LEU 251 HB2 -0.01 -0.02 -0.20 -0.04 1.64 1.37 1wbyA1 LEU 251 HB3 0.01 0.03 0.11 -0.04 1.64 1.74 1wbyA1 LEU 251 HG 0.04 0.04 -0.27 -0.04 1.64 1.40 1wbyA1 LEU 251 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 1wbyA1 LEU 251 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1wbyA1 GLY 252 H 0.08 0.09 0.20 -0.55 8.43 8.25 1wbyA1 GLY 252 HA2 0.07 0.01 0.37 -0.51 4.01 3.96 1wbyA1 GLY 252 HA3 0.05 0.24 0.80 -0.51 4.01 4.60 1wbyA1 LYS 253 H 0.09 0.47 -0.05 -0.55 8.42 8.38 1wbyA1 LYS 253 HA 0.11 0.19 0.86 -0.75 4.32 4.73 1wbyA1 LYS 253 HB2 0.13 0.08 -0.02 -0.04 1.87 2.02 1wbyA1 LYS 253 HB3 0.21 -0.00 0.17 -0.04 1.79 2.12 1wbyA1 LYS 253 HG2 0.07 0.01 -0.02 -0.04 1.46 1.48 1wbyA1 LYS 253 HG3 0.07 0.01 -0.01 -0.04 1.46 1.49 1wbyA1 LYS 253 HD2 0.06 0.05 -0.50 -0.04 1.69 1.26 1wbyA1 LYS 253 HD3 0.06 0.01 -0.29 -0.04 1.68 1.42 1wbyA1 LYS 253 HE2 0.04 -0.00 -0.06 -0.04 2.99 2.93 1wbyA1 LYS 253 HE3 0.03 0.01 -0.08 -0.04 2.99 2.92 1wbyA1 GLU 254 H 0.17 0.05 -0.10 -0.55 8.60 8.17 1wbyA1 GLU 254 HA 0.23 0.14 0.40 -0.75 4.29 4.31 1wbyA1 GLU 254 HB2 0.36 -0.01 0.06 -0.04 2.09 2.45 1wbyA1 GLU 254 HB3 0.34 0.05 -0.01 -0.04 1.99 2.33 1wbyA1 GLU 254 HG2 0.00 0.06 -0.06 -0.04 2.34 2.30 1wbyA1 GLU 254 HG3 0.02 0.06 -0.05 -0.04 2.34 2.33 1wbyA1 GLN 255 H 0.20 0.09 -0.11 -0.55 8.47 8.11 1wbyA1 GLN 255 HA 0.21 0.13 0.41 -0.75 4.36 4.35 1wbyA1 GLN 255 HB2 0.09 0.00 -0.01 -0.04 2.15 2.19 1wbyA1 GLN 255 HB3 0.08 0.05 0.08 -0.04 2.02 2.18 1wbyA1 GLN 255 HG2 0.12 -0.10 0.05 -0.04 2.40 2.44 1wbyA1 GLN 255 HG3 0.05 0.02 0.03 -0.04 2.39 2.45 1wbyA1 GLN 255 HE21 -0.17 0.05 0.06 -0.04 6.97 6.87 1wbyA1 GLN 255 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 1wbyA1 ASN 256 H 0.16 0.14 -0.52 -0.55 8.53 7.77 1wbyA1 ASN 256 HA 0.01 0.04 0.46 -0.75 4.76 4.52 1wbyA1 ASN 256 HB2 -0.10 0.26 0.08 -0.04 2.88 3.09 1wbyA1 ASN 256 HB3 -0.20 -0.11 0.15 -0.04 2.79 2.60 1wbyA1 ASN 256 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1wbyA1 ASN 256 HD22 0.01 0.05 0.07 -0.04 7.74 7.82 1wbyA1 TYR 257 H 0.35 0.43 -0.43 -0.55 8.29 8.09 1wbyA1 TYR 257 HA 0.22 0.32 1.06 -0.75 4.56 5.41 1wbyA1 TYR 257 HB2 0.20 0.11 0.17 -0.04 3.06 3.50 1wbyA1 TYR 257 HB3 0.34 -0.06 -0.01 -0.04 2.98 3.21 1wbyA1 TYR 257 HD2 0.07 0.04 -0.01 -0.04 7.15 7.21 1wbyA1 TYR 257 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.76 1wbyA1 THR 258 H 0.40 0.54 0.40 -0.55 8.28 9.06 1wbyA1 THR 258 HA 0.16 0.26 1.10 -0.75 4.39 5.16 1wbyA1 THR 258 HB 0.00 0.04 0.02 -0.04 4.32 4.34 1wbyA1 THR 258 HG23 0.09 -0.01 -0.27 -0.04 1.22 0.99 1wbyA1 CYS 259 H -0.33 0.72 0.33 -0.55 8.50 8.66 1wbyA1 CYS 259 HA -0.71 0.30 1.03 -0.75 4.58 4.45 1wbyA1 CYS 259 HB2 -2.65 -0.03 -0.10 -0.04 2.97 0.15 1wbyA1 CYS 259 HB3 -0.75 -0.07 -0.02 -0.04 2.97 2.09 1wbyA1 ARG 260 H -0.24 0.54 0.30 -0.55 8.46 8.50 1wbyA1 ARG 260 HA -0.24 0.45 1.07 -0.75 4.34 4.87 1wbyA1 ARG 260 HB2 0.00 -0.10 0.02 -0.04 1.90 1.79 1wbyA1 ARG 260 HB3 -0.44 0.03 -0.11 -0.04 1.80 1.24 1wbyA1 ARG 260 HG2 -0.06 -0.01 -0.13 -0.04 1.67 1.43 1wbyA1 ARG 260 HG3 -0.12 0.12 -0.11 -0.04 1.67 1.51 1wbyA1 ARG 260 HD2 -0.06 -0.05 -0.44 -0.04 3.22 2.64 1wbyA1 ARG 260 HD3 0.04 -0.04 -0.22 -0.04 3.22 2.96 1wbyA1 VAL 261 H -0.31 0.36 0.22 -0.55 8.24 7.96 1wbyA1 VAL 261 HA -0.13 0.34 1.13 -0.75 4.13 4.71 1wbyA1 VAL 261 HB -0.14 -0.07 0.09 -0.04 2.12 1.96 1wbyA1 VAL 261 HG13 -0.11 0.00 -0.20 -0.04 0.97 0.62 1wbyA1 VAL 261 HG23 -0.11 0.00 -0.24 -0.04 0.95 0.56 1wbyA1 TYR 262 H 0.08 0.70 0.36 -0.55 8.29 8.88 1wbyA1 TYR 262 HA -0.02 0.16 0.90 -0.75 4.56 4.85 1wbyA1 TYR 262 HB2 -0.05 -0.08 0.12 -0.04 3.06 3.01 1wbyA1 TYR 262 HB3 -0.04 0.04 -0.01 -0.04 2.98 2.93 1wbyA1 TYR 262 HD2 -0.04 0.11 -0.11 -0.04 7.15 7.07 1wbyA1 TYR 262 HE2 -0.03 -0.00 -0.14 -0.04 6.85 6.64 1wbyA1 HIS 263 H 0.09 0.39 0.16 -0.55 8.41 8.51 1wbyA1 HIS 263 HA -0.04 0.14 0.56 -0.75 4.63 4.53 1wbyA1 HIS 263 HB2 -0.15 0.09 -0.20 -0.04 3.26 2.96 1wbyA1 HIS 263 HB3 -0.04 -0.04 -0.07 -0.04 3.20 3.00 1wbyA1 HIS 263 HD2 -0.24 0.09 0.07 -0.04 6.97 6.85 1wbyA1 HIS 263 HE1 0.14 0.54 -0.32 -0.04 7.75 8.07 1wbyA1 GLU 264 H -0.59 0.24 0.10 -0.55 8.60 7.81 1wbyA1 GLU 264 HA -0.08 0.08 0.38 -0.75 4.29 3.92 1wbyA1 GLU 264 HB2 -0.33 0.04 0.11 -0.04 2.09 1.86 1wbyA1 GLU 264 HB3 -0.08 0.07 -0.01 -0.04 1.99 1.92 1wbyA1 GLU 264 HG2 -0.10 0.01 0.05 -0.04 2.34 2.26 1wbyA1 GLU 264 HG3 -0.20 -0.07 0.06 -0.04 2.34 2.09 1wbyA1 GLY 265 H 0.33 0.06 -0.37 -0.55 8.43 7.91 1wbyA1 GLY 265 HA2 0.11 0.13 0.54 -0.51 4.01 4.28 1wbyA1 GLY 265 HA3 0.22 -0.05 0.20 -0.51 4.01 3.88 1wbyA1 LEU 266 H 0.09 0.60 -0.37 -0.55 8.37 8.15 1wbyA1 LEU 266 HA 0.04 0.16 0.87 -0.75 4.35 4.68 1wbyA1 LEU 266 HB2 0.06 -0.02 0.14 -0.04 1.64 1.78 1wbyA1 LEU 266 HB3 0.01 0.02 -0.19 -0.04 1.64 1.43 1wbyA1 LEU 266 HG -0.02 0.10 0.02 -0.04 1.64 1.70 1wbyA1 LEU 266 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1wbyA1 LEU 266 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 1wbyA1 PRO 267 HA 0.02 0.09 0.58 -0.51 4.44 4.62 1wbyA1 PRO 267 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 1wbyA1 PRO 267 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1wbyA1 PRO 267 HG2 0.01 -0.03 0.14 -0.04 2.03 2.11 1wbyA1 PRO 267 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1wbyA1 PRO 267 HD2 0.03 0.15 0.26 -0.04 3.68 4.08 1wbyA1 PRO 267 HD3 0.03 0.17 -0.08 -0.04 3.65 3.74 1wbyA1 GLU 268 H 0.00 0.14 0.00 -0.55 8.60 8.20 1wbyA1 GLU 268 HA 0.01 0.20 0.83 -0.75 4.29 4.58 1wbyA1 GLU 268 HB2 0.00 -0.08 0.02 -0.04 2.09 1.99 1wbyA1 GLU 268 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1wbyA1 GLU 268 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1wbyA1 GLU 268 HG3 -0.01 0.11 0.01 -0.04 2.34 2.41 1wbyA1 PRO 269 HA -0.17 0.12 0.55 -0.51 4.44 4.42 1wbyA1 PRO 269 HB2 -0.50 0.04 -0.11 -0.04 2.28 1.66 1wbyA1 PRO 269 HB3 -0.62 -0.01 0.03 -0.04 2.02 1.38 1wbyA1 PRO 269 HG2 -0.06 -0.01 0.02 -0.04 2.03 1.94 1wbyA1 PRO 269 HG3 0.10 0.00 0.01 -0.04 2.03 2.11 1wbyA1 PRO 269 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1wbyA1 PRO 269 HD3 0.04 0.20 0.08 -0.04 3.65 3.93 1wbyA1 LEU 270 H -0.21 0.32 0.32 -0.55 8.37 8.26 1wbyA1 LEU 270 HA -0.08 0.11 0.55 -0.75 4.35 4.17 1wbyA1 LEU 270 HB2 -0.12 -0.12 0.11 -0.04 1.64 1.47 1wbyA1 LEU 270 HB3 -0.07 0.03 0.01 -0.04 1.64 1.56 1wbyA1 LEU 270 HG -0.07 0.03 0.10 -0.04 1.64 1.66 1wbyA1 LEU 270 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.85 1wbyA1 LEU 270 HD23 -0.03 0.02 0.00 -0.04 0.89 0.85 1wbyA1 THR 271 H -0.07 0.23 0.19 -0.55 8.28 8.08 1wbyA1 THR 271 HA -0.12 0.26 0.91 -0.75 4.39 4.70 1wbyA1 THR 271 HB -0.04 -0.04 0.14 -0.04 4.32 4.33 1wbyA1 THR 271 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.01 1wbyA1 LEU 272 H -0.14 0.79 0.33 -0.55 8.37 8.81 1wbyA1 LEU 272 HA -0.02 0.19 0.93 -0.75 4.35 4.70 1wbyA1 LEU 272 HB2 -0.16 0.00 -0.06 -0.04 1.64 1.39 1wbyA1 LEU 272 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.51 1wbyA1 LEU 272 HG -0.02 0.09 -0.25 -0.04 1.64 1.42 1wbyA1 LEU 272 HD13 -0.08 0.00 -0.28 -0.04 0.93 0.53 1wbyA1 LEU 272 HD23 0.06 0.01 -0.27 -0.04 0.89 0.65 1wbyA1 ARG 273 H 0.07 0.33 0.22 -0.55 8.46 8.53 1wbyA1 ARG 273 HA 0.21 0.25 0.85 -0.75 4.34 4.90 1wbyA1 ARG 273 HB2 0.05 -0.03 -0.31 -0.04 1.90 1.57 1wbyA1 ARG 273 HB3 0.05 -0.03 -0.12 -0.04 1.80 1.66 1wbyA1 ARG 273 HG2 0.14 -0.00 0.04 -0.04 1.67 1.81 1wbyA1 ARG 273 HG3 0.16 0.25 0.12 -0.04 1.67 2.15 1wbyA1 ARG 273 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.07 1wbyA1 ARG 273 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 1wbyA1 TRP 274 H 0.45 0.27 0.11 -0.55 7.97 8.26 1wbyA1 TRP 274 HA 0.13 0.07 0.62 -0.75 4.62 4.69 1wbyA1 TRP 274 HB2 0.18 0.03 -0.02 -0.04 3.23 3.38 1wbyA1 TRP 274 HB3 0.14 0.01 0.04 -0.04 3.23 3.38 1wbyA1 TRP 274 HD1 -0.03 -0.11 -0.13 -0.04 7.22 6.91 1wbyA1 TRP 274 HE1 -0.34 -0.04 -0.12 -0.04 10.20 9.65 1wbyA1 TRP 274 HE3 0.10 0.05 -0.15 -0.04 7.59 7.54 1wbyA1 TRP 274 HZ2 -0.24 -0.01 -0.10 -0.04 7.44 7.05 1wbyA1 TRP 274 HZ3 0.06 0.07 0.03 -0.04 7.13 7.25 1wbyA1 TRP 274 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 1wbyA1 GLU 275 H -0.46 0.21 0.15 -0.55 8.60 7.96 1wbyA1 GLU 275 HA -0.59 0.20 0.85 -0.75 4.29 4.00 1wbyA1 GLU 275 HB2 -0.28 -0.02 0.04 -0.04 2.09 1.78 1wbyA1 GLU 275 HB3 -0.20 0.05 -0.03 -0.04 1.99 1.77 1wbyA1 GLU 275 HG2 -0.31 -0.01 0.26 -0.04 2.34 2.24 1wbyA1 GLU 275 HG3 -0.13 -0.00 0.10 -0.04 2.34 2.27 1wbyA1 PRO 276 HA -0.63 0.11 0.21 -0.51 4.44 3.62 1wbyA1 PRO 276 HB2 -0.11 0.03 0.05 -0.04 2.28 2.22 1wbyA1 PRO 276 HB3 -0.04 -0.00 0.02 -0.04 2.02 1.95 1wbyA1 PRO 276 HG2 -0.22 0.04 0.05 -0.04 2.03 1.86 1wbyA1 PRO 276 HG3 -0.16 0.01 0.04 -0.04 2.03 1.88 1wbyA1 PRO 276 HD2 -0.46 0.13 0.23 -0.04 3.68 3.54 1wbyA1 PRO 276 HD3 -0.90 0.20 -0.03 -0.04 3.65 2.88