============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 6 0.900 34.137 36.096 48.823 -99.200 -91.000 PHE 7 1.000 40.813 39.211 43.511 -99.200 -91.000 HIS 13 0.900 46.443 29.239 54.264 -99.200 -91.000 TYR 14 0.840 45.664 29.337 49.465 -99.200 -91.000 PHE 20 1.000 55.248 29.210 57.284 -99.200 -91.000 PHE 21 1.000 51.718 28.702 52.135 -99.200 -91.000 PHE 24 1.000 53.299 23.755 54.988 -99.200 -91.000 TYR 31 0.840 48.439 24.530 51.357 -99.200 -91.000 HIS 35 0.900 44.870 7.773 45.183 -99.200 -91.000 PHE 36 1.000 50.539 9.586 50.804 -99.200 -91.000 TRP 73 1.040 52.804 28.330 45.016 -99.200 -91.000 TRP6 73 1.020 51.611 27.836 46.998 -99.200 -91.000 TYR 84 0.840 46.414 13.353 31.089 -99.200 -91.000 HIS 100 0.900 55.832 28.634 41.735 -99.200 -91.000 PHE 105 1.000 51.847 27.900 33.144 -99.200 -91.000 TRP 121 1.040 34.448 30.726 40.812 -99.200 -91.000 TRP6 121 1.020 32.194 31.389 40.559 -99.200 -91.000 PHE 124 1.000 38.685 31.711 32.007 -99.200 -91.000 PHE 137 1.000 32.306 23.714 45.526 -99.200 -91.000 HIS 139 0.900 40.127 28.991 50.248 -99.200 -91.000 PHE 140 1.000 35.232 27.862 43.919 -99.200 -91.000 HIS 142 0.900 28.603 26.178 52.308 -99.200 -91.000 HIS 145 0.900 29.216 25.958 47.421 -99.200 -91.000 PHE 148 1.000 32.769 25.863 40.388 -99.200 -91.000 PHE 149 1.000 28.792 22.814 41.294 -99.200 -91.000 HIS 153 0.900 25.553 23.061 31.953 -99.200 -91.000 HIS 165 0.900 41.061 16.723 45.504 -99.200 -91.000 HIS 178 0.900 30.339 7.586 59.302 -99.200 -91.000 TRP 185 1.040 40.349 20.200 69.602 -99.200 -91.000 TRP6 185 1.020 39.975 18.940 67.637 -99.200 -91.000 PHE 189 1.000 41.698 22.452 64.112 -99.200 -91.000 PHE 192 1.000 43.943 27.648 64.586 -99.200 -91.000 PHE 198 1.000 42.891 26.994 54.775 -99.200 -91.000 PHE 218 1.000 28.407 20.840 35.584 -99.200 -91.000 HIS 229 0.900 44.956 7.715 49.883 -99.200 -91.000 TYR 230 0.840 43.534 16.850 52.774 -99.200 -91.000 TRP 237 1.040 51.439 18.953 53.077 -99.200 -91.000 TRP6 237 1.020 49.191 19.496 52.597 -99.200 -91.000 HIS 244 0.900 62.229 22.025 56.543 -99.200 -91.000 TYR 257 0.840 57.028 25.515 64.330 -99.200 -91.000 TYR 260 0.840 50.298 28.441 58.069 -99.200 -91.000 TYR 263 0.840 46.439 24.482 58.086 -99.200 -91.000 PHE 271 1.000 40.636 15.783 56.059 -99.200 -91.000 TYR 275 0.840 34.773 14.995 64.766 -99.200 -91.000 PHE 281 1.000 31.730 15.499 45.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tpyA1 ASN 3 HA -0.03 -0.06 0.15 -0.75 4.76 4.07 1tpyA1 ASN 3 HB2 -0.01 0.00 0.03 -0.04 2.88 2.86 1tpyA1 ASN 3 HB3 -0.01 -0.02 -0.08 -0.04 2.79 2.64 1tpyA1 ASN 3 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1tpyA1 ASN 3 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 1tpyA1 ASP 4 H -0.03 -0.02 0.04 -0.55 8.40 7.85 1tpyA1 ASP 4 HA -0.03 -0.07 0.28 -0.75 4.63 4.06 1tpyA1 ASP 4 HB2 -0.02 -0.03 -0.09 -0.04 2.71 2.53 1tpyA1 ASP 4 HB3 -0.02 0.27 -0.07 -0.04 2.70 2.83 1tpyA1 LEU 5 H -0.06 0.04 0.11 -0.55 8.37 7.92 1tpyA1 LEU 5 HA -0.14 -0.04 0.31 -0.75 4.35 3.72 1tpyA1 LEU 5 HB2 -0.27 -0.09 0.11 -0.04 1.64 1.35 1tpyA1 LEU 5 HB3 -0.08 -0.05 0.07 -0.04 1.64 1.54 1tpyA1 LEU 5 HG -0.06 0.13 -0.35 -0.04 1.64 1.33 1tpyA1 LEU 5 HD13 -0.18 0.06 0.06 -0.04 0.93 0.83 1tpyA1 LEU 5 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1tpyA1 THR 6 H -0.13 0.02 -0.11 -0.55 8.28 7.51 1tpyA1 THR 6 HA -0.14 0.23 0.70 -0.75 4.39 4.43 1tpyA1 THR 6 HB 0.01 0.01 0.01 -0.04 4.32 4.31 1tpyA1 THR 6 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 1tpyA1 PRO 7 HA -0.54 0.03 0.33 -0.51 4.44 3.75 1tpyA1 PRO 7 HB2 -1.46 0.01 -0.02 -0.04 2.28 0.78 1tpyA1 PRO 7 HB3 -0.83 -0.03 -0.02 -0.04 2.02 1.11 1tpyA1 PRO 7 HG2 -0.29 -0.11 0.09 -0.04 2.03 1.67 1tpyA1 PRO 7 HG3 -0.52 -0.04 0.05 -0.04 2.03 1.49 1tpyA1 PRO 7 HD2 0.00 0.11 0.16 -0.04 3.68 3.92 1tpyA1 PRO 7 HD3 -0.24 0.41 0.20 -0.04 3.65 3.98 1tpyA1 HIS 8 H -0.33 0.17 0.05 -0.55 8.41 7.76 1tpyA1 HIS 8 HA -0.04 0.17 0.66 -0.75 4.63 4.67 1tpyA1 HIS 8 HB2 -0.06 0.04 0.19 -0.04 3.26 3.39 1tpyA1 HIS 8 HB3 -0.02 -0.08 0.15 -0.04 3.20 3.21 1tpyA1 HIS 8 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.89 1tpyA1 HIS 8 HE1 -0.01 0.04 0.02 -0.04 7.75 7.76 1tpyA1 PHE 9 H 0.08 0.51 -0.26 -0.55 8.34 8.12 1tpyA1 PHE 9 HA 0.00 0.01 0.31 -0.75 4.62 4.19 1tpyA1 PHE 9 HB2 -0.01 0.01 0.10 -0.04 3.15 3.21 1tpyA1 PHE 9 HB3 -0.00 0.04 -0.03 -0.04 3.06 3.03 1tpyA1 PHE 9 HD2 -0.04 0.13 0.02 -0.04 7.28 7.36 1tpyA1 PHE 9 HE2 -0.07 0.04 -0.10 -0.04 7.38 7.22 1tpyA1 PHE 9 HZ -0.07 0.03 -0.02 -0.04 7.32 7.21 1tpyA1 GLU 10 H 0.18 0.14 -0.08 -0.55 8.60 8.29 1tpyA1 GLU 10 HA 0.10 0.07 0.35 -0.75 4.29 4.05 1tpyA1 GLU 10 HB2 0.08 0.02 0.09 -0.04 2.09 2.24 1tpyA1 GLU 10 HB3 0.07 -0.03 0.06 -0.04 1.99 2.05 1tpyA1 GLU 10 HG2 0.04 0.05 -0.20 -0.04 2.34 2.18 1tpyA1 GLU 10 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 1tpyA1 ASP 11 H 0.07 0.08 -0.20 -0.55 8.40 7.80 1tpyA1 ASP 11 HA 0.04 0.08 0.34 -0.75 4.63 4.33 1tpyA1 ASP 11 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 1tpyA1 ASP 11 HB3 0.04 0.34 -0.15 -0.04 2.70 2.89 1tpyA1 VAL 12 H 0.06 0.37 -0.15 -0.55 8.24 7.96 1tpyA1 VAL 12 HA 0.05 0.12 0.48 -0.75 4.13 4.03 1tpyA1 VAL 12 HB -0.02 0.05 0.06 -0.04 2.12 2.17 1tpyA1 VAL 12 HG13 -0.11 -0.05 -0.08 -0.04 0.97 0.69 1tpyA1 VAL 12 HG23 -0.12 0.02 0.02 -0.04 0.95 0.83 1tpyA1 GLN 13 H 0.11 0.76 -0.04 -0.55 8.47 8.74 1tpyA1 GLN 13 HA 0.17 -0.16 0.44 -0.75 4.36 4.05 1tpyA1 GLN 13 HB2 0.11 0.16 0.11 -0.04 2.15 2.49 1tpyA1 GLN 13 HB3 0.10 -0.07 0.02 -0.04 2.02 2.02 1tpyA1 GLN 13 HG2 0.12 -0.28 0.15 -0.04 2.40 2.35 1tpyA1 GLN 13 HG3 0.16 0.08 0.09 -0.04 2.39 2.68 1tpyA1 GLN 13 HE21 0.05 -0.03 -0.00 -0.04 6.97 6.94 1tpyA1 GLN 13 HE22 0.23 0.41 0.13 -0.04 7.69 8.41 1tpyA1 ALA 14 H 0.09 0.57 -0.24 -0.55 8.40 8.28 1tpyA1 ALA 14 HA 0.05 -0.02 0.32 -0.75 4.34 3.94 1tpyA1 ALA 14 HB3 0.03 0.06 0.07 -0.04 1.41 1.53 1tpyA1 HIS 15 H 0.15 0.20 -0.65 -0.55 8.41 7.57 1tpyA1 HIS 15 HA 0.05 0.23 0.98 -0.75 4.63 5.14 1tpyA1 HIS 15 HB2 -0.09 0.24 0.15 -0.04 3.26 3.51 1tpyA1 HIS 15 HB3 -0.36 -0.06 0.23 -0.04 3.20 2.97 1tpyA1 HIS 15 HD2 -0.76 -0.09 -0.18 -0.04 6.97 5.90 1tpyA1 HIS 15 HE1 -0.60 -0.07 -0.02 -0.04 7.75 7.02 1tpyA1 TYR 16 H 0.13 0.44 0.21 -0.55 8.29 8.52 1tpyA1 TYR 16 HA 0.32 0.13 0.45 -0.75 4.56 4.70 1tpyA1 TYR 16 HB2 -0.04 -0.05 0.06 -0.04 3.06 2.98 1tpyA1 TYR 16 HB3 -0.26 -0.08 0.12 -0.04 2.98 2.71 1tpyA1 TYR 16 HD2 -0.02 0.12 0.08 -0.04 7.15 7.28 1tpyA1 TYR 16 HE2 -0.19 0.03 0.06 -0.04 6.85 6.71 1tpyA1 ASP 17 H 0.20 0.65 -0.23 -0.55 8.40 8.48 1tpyA1 ASP 17 HA 0.22 0.02 0.84 -0.75 4.63 4.95 1tpyA1 ASP 17 HB2 0.12 0.34 0.10 -0.04 2.71 3.23 1tpyA1 ASP 17 HB3 0.10 0.04 0.15 -0.04 2.70 2.94 1tpyA1 LEU 18 H 0.25 0.37 -0.38 -0.55 8.37 8.06 1tpyA1 LEU 18 HA -0.01 0.07 0.35 -0.75 4.35 4.01 1tpyA1 LEU 18 HB2 -0.07 0.23 0.16 -0.04 1.64 1.92 1tpyA1 LEU 18 HB3 -0.14 -0.10 0.11 -0.04 1.64 1.46 1tpyA1 LEU 18 HG -0.40 -0.05 -0.21 -0.04 1.64 0.93 1tpyA1 LEU 18 HD13 -0.20 0.01 0.08 -0.04 0.93 0.78 1tpyA1 LEU 18 HD23 -0.90 -0.01 0.00 -0.04 0.89 -0.06 1tpyA1 SER 19 H 0.24 0.13 -0.27 -0.55 8.46 8.02 1tpyA1 SER 19 HA 0.11 0.07 0.33 -0.75 4.49 4.24 1tpyA1 SER 19 HB2 -0.01 0.40 0.32 -0.04 3.95 4.62 1tpyA1 SER 19 HB3 -0.05 -0.04 -0.18 -0.04 3.93 3.62 1tpyA1 ASP 20 H 0.17 0.24 0.11 -0.55 8.40 8.37 1tpyA1 ASP 20 HA 0.19 0.10 0.43 -0.75 4.63 4.58 1tpyA1 ASP 20 HB2 0.11 0.00 0.12 -0.04 2.71 2.91 1tpyA1 ASP 20 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.70 1tpyA1 ASP 21 H 0.03 0.09 -0.15 -0.55 8.40 7.83 1tpyA1 ASP 21 HA -0.07 0.12 0.37 -0.75 4.63 4.29 1tpyA1 ASP 21 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 1tpyA1 ASP 21 HB3 -0.01 0.08 -0.05 -0.04 2.70 2.67 1tpyA1 PHE 22 H 0.04 0.08 -0.42 -0.55 8.34 7.49 1tpyA1 PHE 22 HA -0.18 0.09 0.35 -0.75 4.62 4.13 1tpyA1 PHE 22 HB2 -0.23 0.01 -0.02 -0.04 3.15 2.87 1tpyA1 PHE 22 HB3 -0.50 0.12 0.05 -0.04 3.06 2.69 1tpyA1 PHE 22 HD2 -0.62 0.02 -0.11 -0.04 7.28 6.53 1tpyA1 PHE 22 HE2 -0.70 -0.02 -0.07 -0.04 7.38 6.55 1tpyA1 PHE 22 HZ -0.22 0.01 -0.11 -0.04 7.32 6.95 1tpyA1 PHE 23 H -0.16 0.42 -0.08 -0.55 8.34 7.97 1tpyA1 PHE 23 HA -0.88 0.03 0.41 -0.75 4.62 3.42 1tpyA1 PHE 23 HB2 -0.57 0.05 0.12 -0.04 3.15 2.72 1tpyA1 PHE 23 HB3 -0.96 -0.03 -0.00 -0.04 3.06 2.03 1tpyA1 PHE 23 HD2 -0.21 -0.02 -0.06 -0.04 7.28 6.94 1tpyA1 PHE 23 HE2 0.42 -0.05 -0.04 -0.04 7.38 7.68 1tpyA1 PHE 23 HZ -0.11 0.18 -0.08 -0.04 7.32 7.27 1tpyA1 ARG 24 H -0.31 0.48 -0.34 -0.55 8.46 7.73 1tpyA1 ARG 24 HA -0.43 0.01 0.33 -0.75 4.34 3.50 1tpyA1 ARG 24 HB2 -0.22 0.09 0.13 -0.04 1.90 1.86 1tpyA1 ARG 24 HB3 -0.21 0.00 -0.07 -0.04 1.80 1.49 1tpyA1 ARG 24 HG2 -0.25 0.01 0.01 -0.04 1.67 1.40 1tpyA1 ARG 24 HG3 -0.33 -0.03 -0.02 -0.04 1.67 1.25 1tpyA1 ARG 24 HD2 -0.11 0.00 -0.04 -0.04 3.22 3.04 1tpyA1 ARG 24 HD3 -0.11 -0.00 -0.03 -0.04 3.22 3.04 1tpyA1 LEU 25 H -0.44 0.34 -0.63 -0.55 8.37 7.09 1tpyA1 LEU 25 HA -0.52 0.02 0.39 -0.75 4.35 3.49 1tpyA1 LEU 25 HB2 -0.43 0.14 0.08 -0.04 1.64 1.39 1tpyA1 LEU 25 HB3 -0.31 -0.06 0.02 -0.04 1.64 1.25 1tpyA1 LEU 25 HG -0.28 0.22 0.13 -0.04 1.64 1.67 1tpyA1 LEU 25 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.58 1tpyA1 LEU 25 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.69 1tpyA1 PHE 26 H -0.66 0.25 -0.20 -0.55 8.34 7.18 1tpyA1 PHE 26 HA -0.13 0.21 0.95 -0.75 4.62 4.90 1tpyA1 PHE 26 HB2 0.02 0.12 0.20 -0.04 3.15 3.46 1tpyA1 PHE 26 HB3 -0.15 -0.06 -0.17 -0.04 3.06 2.65 1tpyA1 PHE 26 HD2 -0.48 -0.03 -0.16 -0.04 7.28 6.56 1tpyA1 PHE 26 HE2 -0.61 -0.04 -0.09 -0.04 7.38 6.59 1tpyA1 PHE 26 HZ 0.29 -0.02 -0.05 -0.04 7.32 7.50 1tpyA1 LEU 27 H -0.79 0.46 0.13 -0.55 8.37 7.62 1tpyA1 LEU 27 HA -0.24 0.00 0.52 -0.75 4.35 3.88 1tpyA1 LEU 27 HB2 -0.55 0.07 -0.01 -0.04 1.64 1.10 1tpyA1 LEU 27 HB3 -0.32 -0.10 0.05 -0.04 1.64 1.23 1tpyA1 LEU 27 HG -1.35 0.08 0.06 -0.04 1.64 0.39 1tpyA1 LEU 27 HD13 -0.87 -0.02 -0.18 -0.04 0.93 -0.17 1tpyA1 LEU 27 HD23 -1.19 0.04 -0.03 -0.04 0.89 -0.33 1tpyA1 ASP 28 H 0.19 0.05 0.13 -0.55 8.40 8.21 1tpyA1 ASP 28 HA 0.07 0.19 0.44 -0.75 4.63 4.57 1tpyA1 ASP 28 HB2 0.07 -0.06 0.09 -0.04 2.71 2.77 1tpyA1 ASP 28 HB3 0.17 0.04 0.00 -0.04 2.70 2.87 1tpyA1 PRO 29 HA -0.07 0.20 0.37 -0.51 4.44 4.44 1tpyA1 PRO 29 HB2 0.00 -0.04 0.04 -0.04 2.28 2.24 1tpyA1 PRO 29 HB3 -0.01 0.10 0.07 -0.04 2.02 2.14 1tpyA1 PRO 29 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1tpyA1 PRO 29 HG3 -0.01 0.15 0.08 -0.04 2.03 2.21 1tpyA1 PRO 29 HD2 0.02 -0.05 0.20 -0.04 3.68 3.81 1tpyA1 PRO 29 HD3 0.03 0.17 0.22 -0.04 3.65 4.02 1tpyA1 THR 30 H 0.01 -0.00 -0.32 -0.55 8.28 7.41 1tpyA1 THR 30 HA 0.02 0.21 0.42 -0.75 4.39 4.28 1tpyA1 THR 30 HB 0.05 0.01 0.04 -0.04 4.32 4.39 1tpyA1 THR 30 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1tpyA1 GLN 31 H -0.09 0.57 -0.53 -0.55 8.47 7.88 1tpyA1 GLN 31 HA -0.32 0.11 0.16 -0.75 4.36 3.56 1tpyA1 GLN 31 HB2 -0.18 0.10 -0.01 -0.04 2.15 2.02 1tpyA1 GLN 31 HB3 -0.97 -0.09 0.09 -0.04 2.02 1.01 1tpyA1 GLN 31 HG2 -0.22 0.13 -0.40 -0.04 2.40 1.88 1tpyA1 GLN 31 HG3 -0.65 -0.05 -0.12 -0.04 2.39 1.53 1tpyA1 GLN 31 HE21 -0.25 0.05 -0.10 -0.04 6.97 6.62 1tpyA1 GLN 31 HE22 -0.18 0.26 -0.04 -0.04 7.69 7.70 1tpyA1 THR 32 H 0.07 -0.05 -0.36 -0.55 8.28 7.39 1tpyA1 THR 32 HA 0.20 0.03 0.44 -0.75 4.39 4.30 1tpyA1 THR 32 HB 0.18 -0.05 -0.01 -0.04 4.32 4.40 1tpyA1 THR 32 HG23 0.15 0.00 -0.17 -0.04 1.22 1.17 1tpyA1 TYR 33 H 0.34 0.15 -0.01 -0.55 8.29 8.22 1tpyA1 TYR 33 HA 0.17 0.17 0.78 -0.75 4.56 4.93 1tpyA1 TYR 33 HB2 0.30 0.08 -0.15 -0.04 3.06 3.24 1tpyA1 TYR 33 HB3 0.27 -0.02 0.20 -0.04 2.98 3.39 1tpyA1 TYR 33 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.07 1tpyA1 TYR 33 HE2 0.24 0.00 -0.07 -0.04 6.85 6.98 1tpyA1 SER 34 H 0.75 0.37 -0.11 -0.55 8.46 8.92 1tpyA1 SER 34 HA 0.46 0.08 0.39 -0.75 4.49 4.66 1tpyA1 SER 34 HB2 -0.08 -0.05 -0.07 -0.04 3.95 3.71 1tpyA1 SER 34 HB3 0.07 0.21 -0.14 -0.04 3.93 4.04 1tpyA1 CYS 35 H -0.25 0.08 0.01 -0.55 8.50 7.80 1tpyA1 CYS 35 HA -0.81 -0.01 0.31 -0.75 4.58 3.31 1tpyA1 CYS 35 HB2 -2.17 -0.04 0.04 -0.04 2.97 0.75 1tpyA1 CYS 35 HB3 -0.30 -0.02 0.00 -0.04 2.97 2.60 1tpyA1 ALA 36 H -0.22 0.04 0.11 -0.55 8.40 7.79 1tpyA1 ALA 36 HA -0.12 0.13 0.43 -0.75 4.34 4.03 1tpyA1 ALA 36 HB3 -0.28 -0.03 -0.08 -0.04 1.41 0.98 1tpyA1 HIS 37 H -0.25 0.48 0.01 -0.55 8.41 8.10 1tpyA1 HIS 37 HA -0.54 0.16 0.81 -0.75 4.63 4.30 1tpyA1 HIS 37 HB2 -0.23 0.04 -0.18 -0.04 3.26 2.86 1tpyA1 HIS 37 HB3 -0.20 -0.04 0.03 -0.04 3.20 2.94 1tpyA1 HIS 37 HD2 -0.96 -0.00 -0.03 -0.04 6.97 5.93 1tpyA1 HIS 37 HE1 -0.06 0.03 -0.10 -0.04 7.75 7.58 1tpyA1 PHE 38 H 0.45 0.19 -0.07 -0.55 8.34 8.36 1tpyA1 PHE 38 HA -0.07 0.00 0.51 -0.75 4.62 4.31 1tpyA1 PHE 38 HB2 0.11 0.01 0.09 -0.04 3.15 3.33 1tpyA1 PHE 38 HB3 -0.00 0.13 -0.07 -0.04 3.06 3.09 1tpyA1 PHE 38 HD2 0.12 0.09 -0.08 -0.04 7.28 7.37 1tpyA1 PHE 38 HE2 -0.04 0.03 -0.16 -0.04 7.38 7.17 1tpyA1 PHE 38 HZ -0.08 -0.02 -0.11 -0.04 7.32 7.07 1tpyA1 GLU 39 H -0.14 0.25 0.23 -0.55 8.60 8.38 1tpyA1 GLU 39 HA -0.13 0.12 0.44 -0.75 4.29 3.97 1tpyA1 GLU 39 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.03 1tpyA1 GLU 39 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 1tpyA1 GLU 39 HG2 -0.13 0.01 -0.07 -0.04 2.34 2.11 1tpyA1 GLU 39 HG3 -0.23 0.10 -0.07 -0.04 2.34 2.10 1tpyA1 ARG 40 H 0.02 0.08 -0.07 -0.55 8.46 7.93 1tpyA1 ARG 40 HA 0.02 0.23 0.85 -0.75 4.34 4.69 1tpyA1 ARG 40 HB2 0.03 -0.08 0.04 -0.04 1.90 1.85 1tpyA1 ARG 40 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.73 1tpyA1 ARG 40 HG2 0.01 0.13 -0.10 -0.04 1.67 1.67 1tpyA1 ARG 40 HG3 0.00 -0.03 -0.13 -0.04 1.67 1.47 1tpyA1 ARG 40 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 1tpyA1 ARG 40 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 1tpyA1 GLU 41 H 0.02 0.21 0.04 -0.55 8.60 8.33 1tpyA1 GLU 41 HA 0.02 0.10 0.27 -0.75 4.29 3.93 1tpyA1 GLU 41 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 1tpyA1 GLU 41 HB3 0.01 -0.04 0.08 -0.04 1.99 1.99 1tpyA1 GLU 41 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.27 1tpyA1 GLU 41 HG3 -0.02 0.02 -0.19 -0.04 2.34 2.11 1tpyA1 ASP 42 H 0.03 0.03 -0.31 -0.55 8.40 7.60 1tpyA1 ASP 42 HA 0.03 0.22 0.66 -0.75 4.63 4.79 1tpyA1 ASP 42 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1tpyA1 ASP 42 HB3 0.01 0.00 0.01 -0.04 2.70 2.69 1tpyA1 MET 43 H 0.11 0.62 -0.40 -0.55 8.47 8.26 1tpyA1 MET 43 HA 0.05 -0.03 0.41 -0.75 4.52 4.20 1tpyA1 MET 43 HB2 0.08 0.17 0.16 -0.04 2.15 2.51 1tpyA1 MET 43 HB3 0.13 -0.01 -0.02 -0.04 2.03 2.08 1tpyA1 MET 43 HG2 -0.04 -0.08 -0.07 -0.04 2.63 2.40 1tpyA1 MET 43 HG3 -0.00 0.02 0.01 -0.04 2.56 2.56 1tpyA1 MET 43 HE3 -0.02 0.03 -0.00 -0.04 2.10 2.06 1tpyA1 THR 44 H 0.04 0.03 0.19 -0.55 8.28 7.99 1tpyA1 THR 44 HA 0.11 0.27 0.57 -0.75 4.39 4.58 1tpyA1 THR 44 HB 0.06 -0.01 0.19 -0.04 4.32 4.52 1tpyA1 THR 44 HG23 0.04 0.06 0.08 -0.04 1.22 1.36 1tpyA1 LEU 45 H 0.12 0.26 0.16 -0.55 8.37 8.36 1tpyA1 LEU 45 HA 0.03 0.11 0.35 -0.75 4.35 4.09 1tpyA1 LEU 45 HB2 0.17 0.11 0.13 -0.04 1.64 2.01 1tpyA1 LEU 45 HB3 0.13 -0.00 0.13 -0.04 1.64 1.85 1tpyA1 LEU 45 HG 0.15 -0.10 -0.14 -0.04 1.64 1.51 1tpyA1 LEU 45 HD13 0.03 0.00 0.06 -0.04 0.93 0.97 1tpyA1 LEU 45 HD23 0.34 0.04 -0.04 -0.04 0.89 1.19 1tpyA1 GLU 46 H 0.04 0.16 -0.09 -0.55 8.60 8.17 1tpyA1 GLU 46 HA 0.03 0.05 0.43 -0.75 4.29 4.04 1tpyA1 GLU 46 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 1tpyA1 GLU 46 HB3 0.02 0.03 0.08 -0.04 1.99 2.07 1tpyA1 GLU 46 HG2 0.01 0.04 -0.20 -0.04 2.34 2.16 1tpyA1 GLU 46 HG3 0.02 -0.09 0.04 -0.04 2.34 2.27 1tpyA1 GLU 47 H -0.01 0.08 -0.26 -0.55 8.60 7.86 1tpyA1 GLU 47 HA -0.02 0.12 0.44 -0.75 4.29 4.07 1tpyA1 GLU 47 HB2 -0.03 0.03 0.10 -0.04 2.09 2.15 1tpyA1 GLU 47 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 1tpyA1 GLU 47 HG2 -0.00 0.08 0.03 -0.04 2.34 2.41 1tpyA1 GLU 47 HG3 0.01 -0.10 0.07 -0.04 2.34 2.28 1tpyA1 ALA 48 H -0.19 0.50 -0.31 -0.55 8.40 7.86 1tpyA1 ALA 48 HA -0.28 0.17 0.44 -0.75 4.34 3.91 1tpyA1 ALA 48 HB3 -1.04 -0.00 -0.15 -0.04 1.41 0.18 1tpyA1 GLN 49 H -0.12 0.49 -0.17 -0.55 8.47 8.12 1tpyA1 GLN 49 HA -0.06 0.04 0.49 -0.75 4.36 4.07 1tpyA1 GLN 49 HB2 0.02 0.07 0.17 -0.04 2.15 2.36 1tpyA1 GLN 49 HB3 0.05 -0.05 -0.04 -0.04 2.02 1.93 1tpyA1 GLN 49 HG2 0.00 0.22 0.06 -0.04 2.40 2.64 1tpyA1 GLN 49 HG3 0.15 -0.10 -0.02 -0.04 2.39 2.38 1tpyA1 GLN 49 HE21 0.34 0.38 -0.03 -0.04 6.97 7.62 1tpyA1 GLN 49 HE22 0.42 -0.03 -0.03 -0.04 7.69 8.01 1tpyA1 ILE 50 H -0.03 0.55 -0.11 -0.55 8.25 8.11 1tpyA1 ILE 50 HA 0.02 0.02 0.38 -0.75 4.18 3.84 1tpyA1 ILE 50 HB -0.01 0.11 0.13 -0.04 1.89 2.07 1tpyA1 ILE 50 HG12 0.01 0.20 0.10 -0.04 1.49 1.76 1tpyA1 ILE 50 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 1tpyA1 ILE 50 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 1tpyA1 ILE 50 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.81 1tpyA1 ALA 51 H -0.05 0.36 -0.34 -0.55 8.40 7.82 1tpyA1 ALA 51 HA 0.01 0.04 0.40 -0.75 4.34 4.04 1tpyA1 ALA 51 HB3 -0.03 0.05 0.18 -0.04 1.41 1.57 1tpyA1 LYS 52 H -0.04 0.44 -0.16 -0.55 8.42 8.11 1tpyA1 LYS 52 HA -0.05 0.03 0.35 -0.75 4.32 3.89 1tpyA1 LYS 52 HB2 -0.04 -0.09 0.02 -0.04 1.87 1.72 1tpyA1 LYS 52 HB3 -0.03 0.08 0.15 -0.04 1.79 1.94 1tpyA1 LYS 52 HG2 0.02 -0.09 -0.08 -0.04 1.46 1.27 1tpyA1 LYS 52 HG3 0.03 0.41 -0.04 -0.04 1.46 1.81 1tpyA1 LYS 52 HD2 -0.03 0.01 -0.80 -0.04 1.69 0.83 1tpyA1 LYS 52 HD3 -0.14 -0.09 -0.22 -0.04 1.68 1.19 1tpyA1 LYS 52 HE2 -0.01 0.14 -0.07 -0.04 2.99 3.01 1tpyA1 LYS 52 HE3 -0.03 -0.11 -0.18 -0.04 2.99 2.62 1tpyA1 ILE 53 H -0.00 0.48 -0.30 -0.55 8.25 7.88 1tpyA1 ILE 53 HA 0.00 -0.04 0.32 -0.75 4.18 3.71 1tpyA1 ILE 53 HB 0.04 0.18 0.16 -0.04 1.89 2.22 1tpyA1 ILE 53 HG12 0.02 0.50 0.05 -0.04 1.49 2.01 1tpyA1 ILE 53 HG13 0.04 -0.07 -0.14 -0.04 1.21 1.00 1tpyA1 ILE 53 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 1tpyA1 ILE 53 HD13 0.02 -0.05 -0.11 -0.04 0.88 0.69 1tpyA1 ASP 54 H 0.04 0.65 -0.04 -0.55 8.40 8.50 1tpyA1 ASP 54 HA 0.14 -0.00 0.33 -0.75 4.63 4.34 1tpyA1 ASP 54 HB2 0.05 0.08 0.10 -0.04 2.71 2.90 1tpyA1 ASP 54 HB3 0.09 -0.01 -0.02 -0.04 2.70 2.72 1tpyA1 LEU 55 H 0.00 0.51 -0.40 -0.55 8.37 7.94 1tpyA1 LEU 55 HA -0.01 0.02 0.34 -0.75 4.35 3.94 1tpyA1 LEU 55 HB2 -0.08 0.04 0.04 -0.04 1.64 1.60 1tpyA1 LEU 55 HB3 -0.10 0.11 0.12 -0.04 1.64 1.74 1tpyA1 LEU 55 HG -0.14 -0.01 -0.26 -0.04 1.64 1.20 1tpyA1 LEU 55 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1tpyA1 LEU 55 HD23 -0.57 -0.02 -0.11 -0.04 0.89 0.15 1tpyA1 ALA 56 H -0.02 0.53 -0.14 -0.55 8.40 8.22 1tpyA1 ALA 56 HA -0.02 0.02 0.36 -0.75 4.34 3.94 1tpyA1 ALA 56 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1tpyA1 LEU 57 H -0.02 0.66 -0.03 -0.55 8.37 8.43 1tpyA1 LEU 57 HA -0.16 0.00 0.36 -0.75 4.35 3.80 1tpyA1 LEU 57 HB2 -0.00 0.14 0.04 -0.04 1.64 1.78 1tpyA1 LEU 57 HB3 -0.43 0.04 -0.12 -0.04 1.64 1.10 1tpyA1 LEU 57 HG -0.25 0.01 -0.07 -0.04 1.64 1.28 1tpyA1 LEU 57 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.72 1tpyA1 LEU 57 HD23 0.13 0.00 -0.17 -0.04 0.89 0.81 1tpyA1 GLY 58 H -0.00 0.72 -0.20 -0.55 8.43 8.40 1tpyA1 GLY 58 HA2 0.02 -0.00 0.34 -0.51 4.01 3.85 1tpyA1 GLY 58 HA3 0.06 0.07 0.29 -0.51 4.01 3.93 1tpyA1 LYS 59 H -0.05 0.35 -0.64 -0.55 8.42 7.53 1tpyA1 LYS 59 HA -0.01 0.11 0.60 -0.75 4.32 4.26 1tpyA1 LYS 59 HB2 -0.03 0.13 0.01 -0.04 1.87 1.94 1tpyA1 LYS 59 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 1tpyA1 LYS 59 HG2 -0.02 -0.06 -0.06 -0.04 1.46 1.28 1tpyA1 LYS 59 HG3 -0.03 0.28 0.01 -0.04 1.46 1.68 1tpyA1 LYS 59 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.51 1tpyA1 LYS 59 HD3 -0.04 -0.07 -0.09 -0.04 1.68 1.43 1tpyA1 LYS 59 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.79 1tpyA1 LYS 59 HE3 -0.07 0.05 -0.13 -0.04 2.99 2.79 1tpyA1 LEU 60 H -0.09 0.42 -0.23 -0.55 8.37 7.92 1tpyA1 LEU 60 HA -0.03 0.11 0.51 -0.75 4.35 4.20 1tpyA1 LEU 60 HB2 -0.14 0.10 0.07 -0.04 1.64 1.63 1tpyA1 LEU 60 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.47 1tpyA1 LEU 60 HG -0.06 0.12 -0.03 -0.04 1.64 1.63 1tpyA1 LEU 60 HD13 -0.07 -0.05 -0.15 -0.04 0.93 0.62 1tpyA1 LEU 60 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 1tpyA1 GLY 61 H -0.05 0.14 -0.22 -0.55 8.43 7.76 1tpyA1 GLY 61 HA2 0.01 0.03 0.23 -0.51 4.01 3.76 1tpyA1 GLY 61 HA3 -0.00 0.12 0.48 -0.51 4.01 4.09 1tpyA1 LEU 62 H -0.11 0.01 -0.07 -0.55 8.37 7.66 1tpyA1 LEU 62 HA -0.02 0.07 0.38 -0.75 4.35 4.02 1tpyA1 LEU 62 HB2 -0.25 -0.02 -0.00 -0.04 1.64 1.33 1tpyA1 LEU 62 HB3 -0.02 0.05 -0.14 -0.04 1.64 1.49 1tpyA1 LEU 62 HG -0.23 -0.02 -0.07 -0.04 1.64 1.28 1tpyA1 LEU 62 HD13 -0.45 -0.02 -0.10 -0.04 0.93 0.32 1tpyA1 LEU 62 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 1tpyA1 GLN 63 H 0.03 0.14 0.16 -0.55 8.47 8.26 1tpyA1 GLN 63 HA 0.07 0.21 0.86 -0.75 4.36 4.75 1tpyA1 GLN 63 HB2 0.03 -0.03 0.05 -0.04 2.15 2.15 1tpyA1 GLN 63 HB3 0.03 0.06 0.00 -0.04 2.02 2.07 1tpyA1 GLN 63 HG2 0.04 -0.01 0.06 -0.04 2.40 2.44 1tpyA1 GLN 63 HG3 0.04 0.08 -0.27 -0.04 2.39 2.20 1tpyA1 GLN 63 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.89 1tpyA1 GLN 63 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1tpyA1 PRO 64 HA 0.04 0.36 0.49 -0.51 4.44 4.82 1tpyA1 PRO 64 HB2 0.02 -0.07 0.10 -0.04 2.28 2.29 1tpyA1 PRO 64 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1tpyA1 PRO 64 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1tpyA1 PRO 64 HG3 0.03 0.14 0.05 -0.04 2.03 2.21 1tpyA1 PRO 64 HD2 0.03 0.03 0.19 -0.04 3.68 3.90 1tpyA1 PRO 64 HD3 0.06 0.16 0.22 -0.04 3.65 4.05 1tpyA1 GLY 65 H 0.02 0.53 0.42 -0.55 8.43 8.86 1tpyA1 GLY 65 HA2 0.01 -0.06 0.45 -0.51 4.01 3.90 1tpyA1 GLY 65 HA3 0.01 0.09 0.66 -0.51 4.01 4.27 1tpyA1 MET 66 H 0.02 0.55 -0.18 -0.55 8.47 8.32 1tpyA1 MET 66 HA 0.02 0.06 0.46 -0.75 4.52 4.30 1tpyA1 MET 66 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1tpyA1 MET 66 HB3 0.01 -0.08 0.06 -0.04 2.03 1.98 1tpyA1 MET 66 HG2 0.01 -0.01 0.04 -0.04 2.63 2.64 1tpyA1 MET 66 HG3 0.02 0.28 0.09 -0.04 2.56 2.91 1tpyA1 MET 66 HE3 0.01 0.03 0.02 -0.04 2.10 2.12 1tpyA1 THR 67 H 0.02 0.13 0.22 -0.55 8.28 8.11 1tpyA1 THR 67 HA 0.02 0.24 0.91 -0.75 4.39 4.80 1tpyA1 THR 67 HB 0.04 -0.09 0.22 -0.04 4.32 4.45 1tpyA1 THR 67 HG23 0.06 0.00 -0.25 -0.04 1.22 0.99 1tpyA1 LEU 68 H 0.02 0.84 0.23 -0.55 8.37 8.91 1tpyA1 LEU 68 HA 0.02 0.18 0.95 -0.75 4.35 4.74 1tpyA1 LEU 68 HB2 -0.00 0.00 -0.10 -0.04 1.64 1.50 1tpyA1 LEU 68 HB3 0.02 0.07 0.05 -0.04 1.64 1.73 1tpyA1 LEU 68 HG 0.01 -0.08 -0.54 -0.04 1.64 0.99 1tpyA1 LEU 68 HD13 -0.01 0.04 -0.25 -0.04 0.93 0.66 1tpyA1 LEU 68 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.64 1tpyA1 LEU 69 H 0.02 0.73 0.38 -0.55 8.37 8.95 1tpyA1 LEU 69 HA -0.03 0.27 0.97 -0.75 4.35 4.81 1tpyA1 LEU 69 HB2 0.03 0.05 -0.01 -0.04 1.64 1.68 1tpyA1 LEU 69 HB3 0.03 0.05 0.20 -0.04 1.64 1.88 1tpyA1 LEU 69 HG -0.08 -0.15 -0.34 -0.04 1.64 1.03 1tpyA1 LEU 69 HD13 -0.50 0.07 -0.13 -0.04 0.93 0.33 1tpyA1 LEU 69 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 1tpyA1 ASP 70 H -0.03 0.71 0.38 -0.55 8.40 8.91 1tpyA1 ASP 70 HA 0.01 0.39 1.03 -0.75 4.63 5.31 1tpyA1 ASP 70 HB2 0.02 0.03 -0.06 -0.04 2.71 2.67 1tpyA1 ASP 70 HB3 0.01 -0.08 0.22 -0.04 2.70 2.81 1tpyA1 ILE 71 H 0.05 0.50 0.16 -0.55 8.25 8.41 1tpyA1 ILE 71 HA 0.03 0.01 0.71 -0.75 4.18 4.18 1tpyA1 ILE 71 HB 0.21 -0.01 0.16 -0.04 1.89 2.21 1tpyA1 ILE 71 HG12 0.07 0.01 -0.09 -0.04 1.49 1.44 1tpyA1 ILE 71 HG13 0.08 0.06 -0.10 -0.04 1.21 1.20 1tpyA1 ILE 71 HG23 0.33 -0.02 -0.09 -0.04 0.93 1.12 1tpyA1 ILE 71 HD13 0.26 0.02 -0.07 -0.04 0.88 1.05 1tpyA1 GLY 72 H -0.01 0.49 0.44 -0.55 8.43 8.80 1tpyA1 GLY 72 HA2 -0.08 -0.04 0.51 -0.51 4.01 3.88 1tpyA1 GLY 72 HA3 -0.02 0.06 0.74 -0.51 4.01 4.28 1tpyA1 CYS 73 H -0.07 0.42 0.23 -0.55 8.50 8.53 1tpyA1 CYS 73 HA -0.04 0.05 0.24 -0.75 4.58 4.08 1tpyA1 CYS 73 HB2 -0.02 -0.11 0.06 -0.04 2.97 2.86 1tpyA1 CYS 73 HB3 -0.02 0.11 0.18 -0.04 2.97 3.20 1tpyA1 GLY 74 H -0.24 0.02 -0.44 -0.55 8.43 7.22 1tpyA1 GLY 74 HA2 -0.55 0.01 0.30 -0.51 4.01 3.27 1tpyA1 GLY 74 HA3 -0.17 0.06 0.43 -0.51 4.01 3.82 1tpyA1 TRP 75 H 0.19 0.20 0.21 -0.55 7.97 8.02 1tpyA1 TRP 75 HA -0.08 0.16 0.68 -0.75 4.62 4.63 1tpyA1 TRP 75 HB2 -0.15 0.16 0.15 -0.04 3.23 3.34 1tpyA1 TRP 75 HB3 -0.32 0.06 0.15 -0.04 3.23 3.08 1tpyA1 TRP 75 HD1 -0.97 0.02 -0.01 -0.04 7.22 6.22 1tpyA1 TRP 75 HE1 -0.14 -0.05 -0.14 -0.04 10.20 9.83 1tpyA1 TRP 75 HE3 -0.11 0.21 0.12 -0.04 7.59 7.76 1tpyA1 TRP 75 HZ2 -0.08 0.02 -0.03 -0.04 7.44 7.31 1tpyA1 TRP 75 HZ3 -0.09 0.01 -0.02 -0.04 7.13 6.99 1tpyA1 TRP 75 HH2 -1.23 0.02 0.00 -0.04 7.19 5.94 1tpyA1 GLY 76 H 0.01 0.46 -0.45 -0.55 8.43 7.90 1tpyA1 GLY 76 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.71 1tpyA1 GLY 76 HA3 -0.06 0.18 0.27 -0.51 4.01 3.89 1tpyA1 ALA 77 H 0.12 0.18 -0.29 -0.55 8.40 7.86 1tpyA1 ALA 77 HA 0.09 0.13 0.32 -0.75 4.34 4.13 1tpyA1 ALA 77 HB3 0.08 0.06 -0.01 -0.04 1.41 1.50 1tpyA1 THR 78 H 0.06 0.09 -0.22 -0.55 8.28 7.67 1tpyA1 THR 78 HA 0.06 0.08 0.31 -0.75 4.39 4.08 1tpyA1 THR 78 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 1tpyA1 THR 78 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 1tpyA1 MET 79 H 0.09 0.07 -0.27 -0.55 8.47 7.81 1tpyA1 MET 79 HA 0.10 0.08 0.33 -0.75 4.52 4.27 1tpyA1 MET 79 HB2 0.24 0.07 0.04 -0.04 2.15 2.46 1tpyA1 MET 79 HB3 0.28 0.08 -0.11 -0.04 2.03 2.24 1tpyA1 MET 79 HG2 0.09 0.06 -0.10 -0.04 2.63 2.65 1tpyA1 MET 79 HG3 0.09 -0.11 -0.03 -0.04 2.56 2.46 1tpyA1 MET 79 HE3 0.09 -0.01 -0.06 -0.04 2.10 2.08 1tpyA1 ARG 80 H 0.16 0.58 -0.11 -0.55 8.46 8.53 1tpyA1 ARG 80 HA 0.20 0.07 0.35 -0.75 4.34 4.21 1tpyA1 ARG 80 HB2 0.11 0.02 0.07 -0.04 1.90 2.05 1tpyA1 ARG 80 HB3 0.12 -0.02 -0.03 -0.04 1.80 1.83 1tpyA1 ARG 80 HG2 0.34 0.01 -0.06 -0.04 1.67 1.92 1tpyA1 ARG 80 HG3 0.11 0.13 -0.03 -0.04 1.67 1.84 1tpyA1 ARG 80 HD2 0.10 0.02 -0.09 -0.04 3.22 3.21 1tpyA1 ARG 80 HD3 0.03 0.02 -0.16 -0.04 3.22 3.07 1tpyA1 ARG 81 H 0.10 0.54 -0.32 -0.55 8.46 8.23 1tpyA1 ARG 81 HA 0.07 0.02 0.44 -0.75 4.34 4.12 1tpyA1 ARG 81 HB2 0.07 -0.02 0.06 -0.04 1.90 1.97 1tpyA1 ARG 81 HB3 0.09 0.11 0.10 -0.04 1.80 2.05 1tpyA1 ARG 81 HG2 0.08 -0.07 -0.08 -0.04 1.67 1.57 1tpyA1 ARG 81 HG3 0.12 0.01 -0.24 -0.04 1.67 1.52 1tpyA1 ARG 81 HD2 0.04 -0.02 0.06 -0.04 3.22 3.27 1tpyA1 ARG 81 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.19 1tpyA1 ALA 82 H 0.11 0.48 -0.21 -0.55 8.40 8.23 1tpyA1 ALA 82 HA 0.30 -0.01 0.34 -0.75 4.34 4.22 1tpyA1 ALA 82 HB3 0.08 0.03 0.00 -0.04 1.41 1.48 1tpyA1 ILE 83 H 0.10 0.46 -0.28 -0.55 8.25 7.97 1tpyA1 ILE 83 HA 0.06 0.09 0.43 -0.75 4.18 4.00 1tpyA1 ILE 83 HB 0.06 0.12 0.13 -0.04 1.89 2.16 1tpyA1 ILE 83 HG12 -0.00 0.20 -0.00 -0.04 1.49 1.64 1tpyA1 ILE 83 HG13 0.06 0.16 -0.01 -0.04 1.21 1.38 1tpyA1 ILE 83 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1tpyA1 ILE 83 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 1tpyA1 ALA 84 H 0.06 0.38 -0.10 -0.55 8.40 8.20 1tpyA1 ALA 84 HA 0.01 0.07 0.46 -0.75 4.34 4.13 1tpyA1 ALA 84 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1tpyA1 GLN 85 H 0.02 0.60 -0.06 -0.55 8.47 8.49 1tpyA1 GLN 85 HA -0.17 0.11 0.60 -0.75 4.36 4.15 1tpyA1 GLN 85 HB2 -0.06 -0.04 0.08 -0.04 2.15 2.09 1tpyA1 GLN 85 HB3 -0.20 0.01 -0.02 -0.04 2.02 1.77 1tpyA1 GLN 85 HG2 -0.27 -0.06 -0.04 -0.04 2.40 1.98 1tpyA1 GLN 85 HG3 -0.59 0.05 0.03 -0.04 2.39 1.84 1tpyA1 GLN 85 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.81 1tpyA1 GLN 85 HE22 -0.10 -0.01 -0.02 -0.04 7.69 7.53 1tpyA1 TYR 86 H 0.12 0.42 -0.16 -0.55 8.29 8.11 1tpyA1 TYR 86 HA 0.01 0.23 0.90 -0.75 4.56 4.94 1tpyA1 TYR 86 HB2 0.01 0.06 -0.05 -0.04 3.06 3.05 1tpyA1 TYR 86 HB3 0.01 -0.03 -0.11 -0.04 2.98 2.81 1tpyA1 TYR 86 HD2 0.01 0.08 -0.07 -0.04 7.15 7.13 1tpyA1 TYR 86 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.67 1tpyA1 ASP 87 H 0.06 0.24 -0.17 -0.55 8.40 7.99 1tpyA1 ASP 87 HA 0.03 0.24 0.44 -0.75 4.63 4.58 1tpyA1 ASP 87 HB2 0.01 0.03 -0.12 -0.04 2.71 2.59 1tpyA1 ASP 87 HB3 0.03 0.07 -0.03 -0.04 2.70 2.73 1tpyA1 VAL 88 H 0.08 0.16 -0.18 -0.55 8.24 7.75 1tpyA1 VAL 88 HA 0.03 0.06 0.88 -0.75 4.13 4.35 1tpyA1 VAL 88 HB 0.03 0.11 -0.12 -0.04 2.12 2.09 1tpyA1 VAL 88 HG13 0.07 0.04 -0.33 -0.04 0.97 0.70 1tpyA1 VAL 88 HG23 0.05 -0.00 -0.33 -0.04 0.95 0.63 1tpyA1 ASN 89 H 0.01 0.74 0.26 -0.55 8.53 8.99 1tpyA1 ASN 89 HA -0.03 0.14 0.65 -0.75 4.76 4.76 1tpyA1 ASN 89 HB2 0.00 -0.04 0.09 -0.04 2.88 2.90 1tpyA1 ASN 89 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 1tpyA1 ASN 89 HD21 0.00 -0.02 0.05 -0.04 7.03 7.03 1tpyA1 ASN 89 HD22 0.01 0.08 -0.09 -0.04 7.74 7.70 1tpyA1 VAL 90 H -0.08 0.66 0.33 -0.55 8.24 8.60 1tpyA1 VAL 90 HA 0.01 0.29 1.14 -0.75 4.13 4.82 1tpyA1 VAL 90 HB 0.07 -0.09 -0.02 -0.04 2.12 2.04 1tpyA1 VAL 90 HG13 0.04 0.05 -0.30 -0.04 0.97 0.72 1tpyA1 VAL 90 HG23 -0.10 -0.01 -0.04 -0.04 0.95 0.76 1tpyA1 VAL 91 H 0.02 0.66 0.34 -0.55 8.24 8.71 1tpyA1 VAL 91 HA 0.04 0.22 0.96 -0.75 4.13 4.59 1tpyA1 VAL 91 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 1tpyA1 VAL 91 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 1tpyA1 VAL 91 HG23 0.09 0.01 -0.28 -0.04 0.95 0.73 1tpyA1 GLY 92 H 0.08 0.67 0.42 -0.55 8.43 9.06 1tpyA1 GLY 92 HA2 -0.03 0.21 1.19 -0.51 4.01 4.87 1tpyA1 GLY 92 HA3 0.04 -0.03 0.40 -0.51 4.01 3.91 1tpyA1 LEU 93 H -0.06 0.54 0.47 -0.55 8.37 8.77 1tpyA1 LEU 93 HA -0.05 0.31 1.12 -0.75 4.35 4.98 1tpyA1 LEU 93 HB2 -0.04 -0.24 0.16 -0.04 1.64 1.48 1tpyA1 LEU 93 HB3 -0.05 0.26 -0.03 -0.04 1.64 1.78 1tpyA1 LEU 93 HG -0.33 -0.01 -0.27 -0.04 1.64 0.98 1tpyA1 LEU 93 HD13 -0.20 0.02 -0.25 -0.04 0.93 0.45 1tpyA1 LEU 93 HD23 -0.31 0.05 -0.24 -0.04 0.89 0.36 1tpyA1 THR 94 H -0.04 0.62 0.45 -0.55 8.28 8.77 1tpyA1 THR 94 HA -0.12 0.02 0.68 -0.75 4.39 4.22 1tpyA1 THR 94 HB -0.17 0.00 -0.07 -0.04 4.32 4.05 1tpyA1 THR 94 HG23 -0.10 0.05 -0.17 -0.04 1.22 0.97 1tpyA1 LEU 95 H -0.15 0.15 0.13 -0.55 8.37 7.95 1tpyA1 LEU 95 HA 0.08 0.20 0.63 -0.75 4.35 4.51 1tpyA1 LEU 95 HB2 -0.13 0.02 -0.04 -0.04 1.64 1.46 1tpyA1 LEU 95 HB3 -0.19 0.01 0.02 -0.04 1.64 1.44 1tpyA1 LEU 95 HG -0.19 -0.03 -0.12 -0.04 1.64 1.26 1tpyA1 LEU 95 HD13 -0.31 0.00 -0.20 -0.04 0.93 0.38 1tpyA1 LEU 95 HD23 -0.64 0.02 -0.40 -0.04 0.89 -0.17 1tpyA1 SER 96 H -0.12 -0.00 -0.16 -0.55 8.46 7.64 1tpyA1 SER 96 HA 0.04 0.19 0.68 -0.75 4.49 4.64 1tpyA1 SER 96 HB2 -0.06 0.10 -0.03 -0.04 3.95 3.93 1tpyA1 SER 96 HB3 -0.27 0.00 0.09 -0.04 3.93 3.71 1tpyA1 LYS 97 H 0.05 0.25 0.15 -0.55 8.42 8.32 1tpyA1 LYS 97 HA 0.02 0.13 0.39 -0.75 4.32 4.10 1tpyA1 LYS 97 HB2 0.04 0.00 0.16 -0.04 1.87 2.03 1tpyA1 LYS 97 HB3 0.03 0.06 -0.04 -0.04 1.79 1.80 1tpyA1 LYS 97 HG2 0.01 0.02 0.03 -0.04 1.46 1.47 1tpyA1 LYS 97 HG3 0.02 0.03 0.03 -0.04 1.46 1.49 1tpyA1 LYS 97 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1tpyA1 LYS 97 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1tpyA1 LYS 97 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1tpyA1 LYS 97 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 1tpyA1 ASN 98 H 0.06 0.12 -0.07 -0.55 8.53 8.10 1tpyA1 ASN 98 HA 0.10 0.12 0.40 -0.75 4.76 4.63 1tpyA1 ASN 98 HB2 0.18 0.08 0.06 -0.04 2.88 3.16 1tpyA1 ASN 98 HB3 0.26 -0.00 0.01 -0.04 2.79 3.02 1tpyA1 ASN 98 HD21 0.14 0.30 -0.05 -0.04 7.03 7.37 1tpyA1 ASN 98 HD22 0.25 -0.03 -0.07 -0.04 7.74 7.85 1tpyA1 GLN 99 H -0.14 0.02 -0.43 -0.55 8.47 7.37 1tpyA1 GLN 99 HA -0.36 0.08 0.35 -0.75 4.36 3.68 1tpyA1 GLN 99 HB2 -0.38 -0.07 0.02 -0.04 2.15 1.67 1tpyA1 GLN 99 HB3 -0.51 0.33 -0.08 -0.04 2.02 1.72 1tpyA1 GLN 99 HG2 -2.59 0.03 -0.24 -0.04 2.40 -0.44 1tpyA1 GLN 99 HG3 -1.03 -0.00 -0.08 -0.04 2.39 1.24 1tpyA1 GLN 99 HE21 -0.98 0.04 0.04 -0.04 6.97 6.03 1tpyA1 GLN 99 HE22 -2.65 0.09 -0.02 -0.04 7.69 5.07 1tpyA1 ALA 100 H -0.06 0.42 -0.28 -0.55 8.40 7.93 1tpyA1 ALA 100 HA -0.04 0.01 0.26 -0.75 4.34 3.82 1tpyA1 ALA 100 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.40 1tpyA1 ALA 101 H 0.03 0.52 -0.10 -0.55 8.40 8.31 1tpyA1 ALA 101 HA 0.03 0.03 0.38 -0.75 4.34 4.04 1tpyA1 ALA 101 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 1tpyA1 HIS 102 H 0.18 0.50 -0.22 -0.55 8.41 8.33 1tpyA1 HIS 102 HA 0.06 0.01 0.42 -0.75 4.63 4.37 1tpyA1 HIS 102 HB2 0.23 -0.02 0.10 -0.04 3.26 3.53 1tpyA1 HIS 102 HB3 0.22 0.04 0.16 -0.04 3.20 3.57 1tpyA1 HIS 102 HD2 0.07 -0.04 -0.02 -0.04 6.97 6.94 1tpyA1 HIS 102 HE1 0.08 0.09 -0.03 -0.04 7.75 7.86 1tpyA1 VAL 103 H 0.07 0.75 -0.07 -0.55 8.24 8.44 1tpyA1 VAL 103 HA -0.20 0.05 0.27 -0.75 4.13 3.50 1tpyA1 VAL 103 HB -0.13 0.07 0.05 -0.04 2.12 2.07 1tpyA1 VAL 103 HG13 -0.65 -0.03 -0.24 -0.04 0.97 0.02 1tpyA1 VAL 103 HG23 -0.08 0.01 -0.25 -0.04 0.95 0.59 1tpyA1 GLN 104 H -0.05 0.60 -0.22 -0.55 8.47 8.25 1tpyA1 GLN 104 HA 0.10 -0.00 0.36 -0.75 4.36 4.06 1tpyA1 GLN 104 HB2 0.04 0.02 0.11 -0.04 2.15 2.28 1tpyA1 GLN 104 HB3 0.02 0.10 0.19 -0.04 2.02 2.29 1tpyA1 GLN 104 HG2 0.04 -0.04 0.00 -0.04 2.40 2.37 1tpyA1 GLN 104 HG3 0.05 0.00 -0.19 -0.04 2.39 2.21 1tpyA1 GLN 104 HE21 0.11 -0.01 0.09 -0.04 6.97 7.12 1tpyA1 GLN 104 HE22 0.08 0.02 0.06 -0.04 7.69 7.81 1tpyA1 LYS 105 H -0.04 0.60 -0.06 -0.55 8.42 8.37 1tpyA1 LYS 105 HA -0.00 -0.01 0.40 -0.75 4.32 3.95 1tpyA1 LYS 105 HB2 -0.02 -0.00 0.14 -0.04 1.87 1.94 1tpyA1 LYS 105 HB3 -0.11 0.11 0.21 -0.04 1.79 1.96 1tpyA1 LYS 105 HG2 -0.08 0.02 -0.21 -0.04 1.46 1.15 1tpyA1 LYS 105 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.37 1tpyA1 LYS 105 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1tpyA1 LYS 105 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1tpyA1 LYS 105 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1tpyA1 LYS 105 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.86 1tpyA1 SER 106 H -0.21 0.66 -0.13 -0.55 8.46 8.23 1tpyA1 SER 106 HA -0.08 -0.02 0.33 -0.75 4.49 3.97 1tpyA1 SER 106 HB2 -0.09 -0.08 0.02 -0.04 3.95 3.76 1tpyA1 SER 106 HB3 -0.33 0.05 0.08 -0.04 3.93 3.69 1tpyA1 PHE 107 H -0.02 0.52 -0.30 -0.55 8.34 7.98 1tpyA1 PHE 107 HA 0.01 -0.03 0.45 -0.75 4.62 4.30 1tpyA1 PHE 107 HB2 0.01 0.16 0.22 -0.04 3.15 3.49 1tpyA1 PHE 107 HB3 0.01 0.01 -0.03 -0.04 3.06 3.01 1tpyA1 PHE 107 HD2 0.02 -0.01 -0.17 -0.04 7.28 7.07 1tpyA1 PHE 107 HE2 0.02 -0.05 -0.31 -0.04 7.38 7.00 1tpyA1 PHE 107 HZ 0.02 -0.11 -0.17 -0.04 7.32 7.02 1tpyA1 ASP 108 H 0.12 0.51 -0.03 -0.55 8.40 8.46 1tpyA1 ASP 108 HA 0.07 0.03 0.44 -0.75 4.63 4.42 1tpyA1 ASP 108 HB2 0.04 0.14 0.19 -0.04 2.71 3.04 1tpyA1 ASP 108 HB3 0.04 -0.07 0.03 -0.04 2.70 2.65 1tpyA1 GLU 109 H 0.04 0.37 -0.26 -0.55 8.60 8.21 1tpyA1 GLU 109 HA 0.02 0.03 0.46 -0.75 4.29 4.04 1tpyA1 GLU 109 HB2 0.01 0.09 0.07 -0.04 2.09 2.22 1tpyA1 GLU 109 HB3 0.01 -0.09 0.10 -0.04 1.99 1.97 1tpyA1 GLU 109 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 1tpyA1 GLU 109 HG3 0.00 0.12 0.01 -0.04 2.34 2.42 1tpyA1 MET 110 H 0.08 0.41 -0.60 -0.55 8.47 7.82 1tpyA1 MET 110 HA 0.05 -0.01 0.68 -0.75 4.52 4.48 1tpyA1 MET 110 HB2 0.09 0.30 0.19 -0.04 2.15 2.69 1tpyA1 MET 110 HB3 0.06 -0.14 -0.02 -0.04 2.03 1.89 1tpyA1 MET 110 HG2 0.09 -0.10 -0.01 -0.04 2.63 2.57 1tpyA1 MET 110 HG3 0.15 0.38 0.06 -0.04 2.56 3.11 1tpyA1 MET 110 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.12 1tpyA1 ASP 111 H 0.03 0.09 0.07 -0.55 8.40 8.04 1tpyA1 ASP 111 HA 0.01 0.29 0.93 -0.75 4.63 5.11 1tpyA1 ASP 111 HB2 0.01 0.04 0.00 -0.04 2.71 2.72 1tpyA1 ASP 111 HB3 0.01 -0.05 0.21 -0.04 2.70 2.83 1tpyA1 THR 112 H 0.01 0.37 -0.23 -0.55 8.28 7.87 1tpyA1 THR 112 HA 0.00 0.21 0.94 -0.75 4.39 4.79 1tpyA1 THR 112 HB 0.01 -0.02 -0.08 -0.04 4.32 4.20 1tpyA1 THR 112 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.10 1tpyA1 PRO 113 HA -0.01 0.14 0.55 -0.51 4.44 4.61 1tpyA1 PRO 113 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 1tpyA1 PRO 113 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1tpyA1 PRO 113 HG2 -0.00 0.04 0.00 -0.04 2.03 2.03 1tpyA1 PRO 113 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 1tpyA1 PRO 113 HD2 -0.00 0.09 0.23 -0.04 3.68 3.95 1tpyA1 PRO 113 HD3 -0.00 0.16 0.14 -0.04 3.65 3.91 1tpyA1 ARG 114 H -0.02 0.01 -0.26 -0.55 8.46 7.64 1tpyA1 ARG 114 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1tpyA1 ARG 114 HB2 -0.04 -0.04 -0.05 -0.04 1.90 1.73 1tpyA1 ARG 114 HB3 -0.03 0.10 -0.11 -0.04 1.80 1.71 1tpyA1 ARG 114 HG2 -0.01 -0.10 -0.03 -0.04 1.67 1.49 1tpyA1 ARG 114 HG3 0.00 0.03 -0.09 -0.04 1.67 1.58 1tpyA1 ARG 114 HD2 0.01 0.06 -0.18 -0.04 3.22 3.07 1tpyA1 ARG 114 HD3 0.01 -0.01 -0.63 -0.04 3.22 2.54 1tpyA1 ASP 115 H -0.04 0.06 0.18 -0.55 8.40 8.06 1tpyA1 ASP 115 HA -0.07 0.12 0.50 -0.75 4.63 4.43 1tpyA1 ASP 115 HB2 -0.03 -0.06 0.12 -0.04 2.71 2.70 1tpyA1 ASP 115 HB3 -0.04 -0.00 0.04 -0.04 2.70 2.66 1tpyA1 ARG 116 H -0.15 0.22 0.17 -0.55 8.46 8.16 1tpyA1 ARG 116 HA -0.28 0.30 0.81 -0.75 4.34 4.42 1tpyA1 ARG 116 HB2 -1.83 -0.08 -0.04 -0.04 1.90 -0.09 1tpyA1 ARG 116 HB3 -0.54 0.08 -0.20 -0.04 1.80 1.10 1tpyA1 ARG 116 HG2 -0.29 0.03 0.04 -0.04 1.67 1.41 1tpyA1 ARG 116 HG3 -0.59 -0.06 0.01 -0.04 1.67 0.98 1tpyA1 ARG 116 HD2 -0.58 -0.10 -0.04 -0.04 3.22 2.46 1tpyA1 ARG 116 HD3 -0.25 0.03 -0.11 -0.04 3.22 2.86 1tpyA1 ARG 117 H -0.07 0.53 0.32 -0.55 8.46 8.68 1tpyA1 ARG 117 HA 0.15 0.15 0.67 -0.75 4.34 4.55 1tpyA1 ARG 117 HB2 0.08 -0.01 0.06 -0.04 1.90 2.00 1tpyA1 ARG 117 HB3 0.03 0.10 -0.05 -0.04 1.80 1.85 1tpyA1 ARG 117 HG2 0.02 0.04 -0.04 -0.04 1.67 1.65 1tpyA1 ARG 117 HG3 0.08 -0.09 -0.10 -0.04 1.67 1.52 1tpyA1 ARG 117 HD2 0.08 -0.01 -0.09 -0.04 3.22 3.16 1tpyA1 ARG 117 HD3 0.05 0.03 -0.07 -0.04 3.22 3.18 1tpyA1 VAL 118 H 0.17 0.30 0.18 -0.55 8.24 8.34 1tpyA1 VAL 118 HA 0.10 0.17 0.99 -0.75 4.13 4.64 1tpyA1 VAL 118 HB 0.10 -0.00 -0.14 -0.04 2.12 2.03 1tpyA1 VAL 118 HG13 0.07 0.01 0.01 -0.04 0.97 1.03 1tpyA1 VAL 118 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 1tpyA1 LEU 119 H 0.02 0.76 0.39 -0.55 8.37 8.99 1tpyA1 LEU 119 HA 0.06 0.19 0.97 -0.75 4.35 4.81 1tpyA1 LEU 119 HB2 0.04 -0.00 0.07 -0.04 1.64 1.71 1tpyA1 LEU 119 HB3 0.08 0.03 -0.14 -0.04 1.64 1.57 1tpyA1 LEU 119 HG 0.10 0.04 -0.08 -0.04 1.64 1.66 1tpyA1 LEU 119 HD13 0.11 -0.03 -0.28 -0.04 0.93 0.68 1tpyA1 LEU 119 HD23 0.23 0.01 -0.10 -0.04 0.89 0.99 1tpyA1 LEU 120 H 0.04 0.22 0.08 -0.55 8.37 8.16 1tpyA1 LEU 120 HA 0.05 0.22 0.76 -0.75 4.35 4.62 1tpyA1 LEU 120 HB2 0.03 -0.02 0.06 -0.04 1.64 1.66 1tpyA1 LEU 120 HB3 0.03 0.01 0.22 -0.04 1.64 1.87 1tpyA1 LEU 120 HG 0.17 0.01 -0.15 -0.04 1.64 1.62 1tpyA1 LEU 120 HD13 0.08 0.08 -0.39 -0.04 0.93 0.66 1tpyA1 LEU 120 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.78 1tpyA1 ALA 121 H 0.05 0.41 0.14 -0.55 8.40 8.45 1tpyA1 ALA 121 HA 0.23 0.04 0.38 -0.75 4.34 4.23 1tpyA1 ALA 121 HB3 0.09 0.05 -0.14 -0.04 1.41 1.37 1tpyA1 GLY 122 H -0.13 0.18 0.08 -0.55 8.43 8.02 1tpyA1 GLY 122 HA2 -0.19 0.14 0.68 -0.51 4.01 4.13 1tpyA1 GLY 122 HA3 -0.44 0.01 0.30 -0.51 4.01 3.37 1tpyA1 TRP 123 H -0.22 0.14 0.11 -0.55 7.97 7.44 1tpyA1 TRP 123 HA 0.03 0.13 0.42 -0.75 4.62 4.45 1tpyA1 TRP 123 HB2 0.05 0.17 0.01 -0.04 3.23 3.41 1tpyA1 TRP 123 HB3 0.01 -0.05 0.07 -0.04 3.23 3.22 1tpyA1 TRP 123 HD1 -0.61 -0.05 0.01 -0.04 7.22 6.54 1tpyA1 TRP 123 HE1 -1.52 0.01 -0.02 -0.04 10.20 8.63 1tpyA1 TRP 123 HE3 -0.01 0.10 -0.39 -0.04 7.59 7.25 1tpyA1 TRP 123 HZ2 -0.24 0.02 -0.03 -0.04 7.44 7.14 1tpyA1 TRP 123 HZ3 -0.02 0.13 -0.25 -0.04 7.13 6.95 1tpyA1 TRP 123 HH2 -0.03 -0.02 -0.11 -0.04 7.19 6.99 1tpyA1 GLU 124 H -1.56 -0.06 -0.19 -0.55 8.60 6.23 1tpyA1 GLU 124 HA -0.47 0.15 0.29 -0.75 4.29 3.50 1tpyA1 GLU 124 HB2 -0.56 0.35 0.10 -0.04 2.09 1.94 1tpyA1 GLU 124 HB3 -1.60 -0.06 0.05 -0.04 1.99 0.35 1tpyA1 GLU 124 HG2 -0.66 -0.13 -0.05 -0.04 2.34 1.45 1tpyA1 GLU 124 HG3 -0.64 0.17 -0.20 -0.04 2.34 1.63 1tpyA1 GLN 125 H -0.17 0.14 -0.79 -0.55 8.47 7.11 1tpyA1 GLN 125 HA -0.05 0.26 0.75 -0.75 4.36 4.57 1tpyA1 GLN 125 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.08 1tpyA1 GLN 125 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 1tpyA1 GLN 125 HG2 -0.04 0.12 -0.02 -0.04 2.40 2.42 1tpyA1 GLN 125 HG3 -0.15 -0.05 -0.14 -0.04 2.39 2.00 1tpyA1 GLN 125 HE21 0.20 -0.03 0.04 -0.04 6.97 7.14 1tpyA1 GLN 125 HE22 0.04 0.08 0.02 -0.04 7.69 7.79 1tpyA1 PHE 126 H 0.17 0.58 -0.19 -0.55 8.34 8.36 1tpyA1 PHE 126 HA 0.02 0.07 0.84 -0.75 4.62 4.80 1tpyA1 PHE 126 HB2 0.05 -0.05 -0.05 -0.04 3.15 3.06 1tpyA1 PHE 126 HB3 0.11 0.05 0.10 -0.04 3.06 3.28 1tpyA1 PHE 126 HD2 0.06 0.04 -0.16 -0.04 7.28 7.18 1tpyA1 PHE 126 HE2 0.04 0.09 -0.14 -0.04 7.38 7.33 1tpyA1 PHE 126 HZ 0.03 0.05 -0.14 -0.04 7.32 7.23 1tpyA1 ASN 127 H -0.52 0.05 0.11 -0.55 8.53 7.62 1tpyA1 ASN 127 HA -0.05 0.25 0.74 -0.75 4.76 4.95 1tpyA1 ASN 127 HB2 -0.12 -0.05 -0.05 -0.04 2.88 2.62 1tpyA1 ASN 127 HB3 -0.06 0.01 0.10 -0.04 2.79 2.80 1tpyA1 ASN 127 HD21 0.03 0.01 -0.10 -0.04 7.03 6.94 1tpyA1 ASN 127 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1tpyA1 GLU 128 H -1.20 -0.07 0.02 -0.55 8.60 6.81 1tpyA1 GLU 128 HA -0.21 0.14 0.53 -0.75 4.29 4.00 1tpyA1 GLU 128 HB2 -0.69 -0.08 -0.01 -0.04 2.09 1.27 1tpyA1 GLU 128 HB3 -0.12 0.16 -0.01 -0.04 1.99 1.98 1tpyA1 GLU 128 HG2 -0.23 0.05 0.00 -0.04 2.34 2.12 1tpyA1 GLU 128 HG3 -0.68 -0.14 0.03 -0.04 2.34 1.51 1tpyA1 PRO 129 HA 0.02 0.30 0.61 -0.51 4.44 4.86 1tpyA1 PRO 129 HB2 0.01 -0.09 0.06 -0.04 2.28 2.22 1tpyA1 PRO 129 HB3 0.00 0.11 0.09 -0.04 2.02 2.18 1tpyA1 PRO 129 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.01 1tpyA1 PRO 129 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 1tpyA1 PRO 129 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 1tpyA1 PRO 129 HD3 -0.07 0.12 0.26 -0.04 3.65 3.91 1tpyA1 VAL 130 H 0.06 0.82 0.33 -0.55 8.24 8.89 1tpyA1 VAL 130 HA 0.07 0.06 0.74 -0.75 4.13 4.25 1tpyA1 VAL 130 HB 0.09 -0.04 0.04 -0.04 2.12 2.18 1tpyA1 VAL 130 HG13 0.26 0.02 -0.38 -0.04 0.97 0.83 1tpyA1 VAL 130 HG23 0.10 -0.00 -0.25 -0.04 0.95 0.76 1tpyA1 ASP 131 H 0.04 0.38 0.36 -0.55 8.40 8.63 1tpyA1 ASP 131 HA 0.02 0.17 0.86 -0.75 4.63 4.93 1tpyA1 ASP 131 HB2 0.02 -0.00 0.22 -0.04 2.71 2.90 1tpyA1 ASP 131 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 1tpyA1 ARG 132 H 0.03 0.32 0.34 -0.55 8.46 8.59 1tpyA1 ARG 132 HA 0.02 0.26 0.86 -0.75 4.34 4.73 1tpyA1 ARG 132 HB2 -0.01 -0.13 -0.03 -0.04 1.90 1.69 1tpyA1 ARG 132 HB3 -0.01 -0.00 0.07 -0.04 1.80 1.81 1tpyA1 ARG 132 HG2 -0.00 -0.09 -0.59 -0.04 1.67 0.96 1tpyA1 ARG 132 HG3 -0.02 -0.06 -0.24 -0.04 1.67 1.31 1tpyA1 ARG 132 HD2 -0.00 -0.05 0.16 -0.04 3.22 3.29 1tpyA1 ARG 132 HD3 0.01 -0.05 0.41 -0.04 3.22 3.55 1tpyA1 ILE 133 H 0.02 0.55 0.36 -0.55 8.25 8.63 1tpyA1 ILE 133 HA 0.03 0.26 1.16 -0.75 4.18 4.87 1tpyA1 ILE 133 HB 0.04 -0.02 0.12 -0.04 1.89 1.99 1tpyA1 ILE 133 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.41 1tpyA1 ILE 133 HG13 0.05 -0.01 -0.54 -0.04 1.21 0.67 1tpyA1 ILE 133 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.78 1tpyA1 ILE 133 HD13 0.05 0.02 -0.10 -0.04 0.88 0.80 1tpyA1 VAL 134 H 0.02 0.72 0.41 -0.55 8.24 8.85 1tpyA1 VAL 134 HA 0.02 0.24 1.02 -0.75 4.13 4.66 1tpyA1 VAL 134 HB -0.02 0.06 -0.09 -0.04 2.12 2.04 1tpyA1 VAL 134 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 1tpyA1 VAL 134 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 1tpyA1 SER 135 H 0.03 0.63 0.27 -0.55 8.46 8.84 1tpyA1 SER 135 HA 0.02 0.17 0.74 -0.75 4.49 4.66 1tpyA1 SER 135 HB2 0.13 0.03 -0.07 -0.04 3.95 4.00 1tpyA1 SER 135 HB3 0.05 -0.04 0.18 -0.04 3.93 4.08 1tpyA1 ILE 136 H -0.05 0.31 0.07 -0.55 8.25 8.04 1tpyA1 ILE 136 HA -0.09 0.24 1.15 -0.75 4.18 4.72 1tpyA1 ILE 136 HB -0.14 0.01 0.07 -0.04 1.89 1.78 1tpyA1 ILE 136 HG12 -0.13 0.06 -0.12 -0.04 1.49 1.26 1tpyA1 ILE 136 HG13 -0.06 -0.12 -0.40 -0.04 1.21 0.59 1tpyA1 ILE 136 HG23 -0.82 0.00 -0.18 -0.04 0.93 -0.11 1tpyA1 ILE 136 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.65 1tpyA1 GLY 137 H 0.04 0.59 0.26 -0.55 8.43 8.77 1tpyA1 GLY 137 HA2 0.03 -0.09 0.40 -0.51 4.01 3.84 1tpyA1 GLY 137 HA3 -0.01 0.15 0.47 -0.51 4.01 4.11 1tpyA1 ALA 138 H -0.12 0.06 -0.23 -0.55 8.40 7.55 1tpyA1 ALA 138 HA -0.05 0.24 0.92 -0.75 4.34 4.69 1tpyA1 ALA 138 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 1tpyA1 PHE 139 H -0.36 0.10 0.07 -0.55 8.34 7.60 1tpyA1 PHE 139 HA -2.53 0.08 0.32 -0.75 4.62 1.74 1tpyA1 PHE 139 HB2 -0.60 0.06 0.08 -0.04 3.15 2.64 1tpyA1 PHE 139 HB3 -0.41 -0.03 0.02 -0.04 3.06 2.60 1tpyA1 PHE 139 HD2 -0.70 0.02 -0.10 -0.04 7.28 6.45 1tpyA1 PHE 139 HE2 -0.73 0.01 -0.05 -0.04 7.38 6.58 1tpyA1 PHE 139 HZ -0.64 -0.00 -0.05 -0.04 7.32 6.59 1tpyA1 GLU 140 H -0.21 0.04 -0.35 -0.55 8.60 7.53 1tpyA1 GLU 140 HA -0.11 0.13 0.22 -0.75 4.29 3.77 1tpyA1 GLU 140 HB2 -0.41 0.10 -0.10 -0.04 2.09 1.63 1tpyA1 GLU 140 HB3 -0.27 0.03 -0.05 -0.04 1.99 1.66 1tpyA1 GLU 140 HG2 -0.06 0.04 0.06 -0.04 2.34 2.34 1tpyA1 GLU 140 HG3 0.01 0.12 0.10 -0.04 2.34 2.52 1tpyA1 HIS 141 H -0.26 0.48 -0.46 -0.55 8.41 7.62 1tpyA1 HIS 141 HA -0.07 0.15 0.56 -0.75 4.63 4.51 1tpyA1 HIS 141 HB2 -0.03 0.16 0.08 -0.04 3.26 3.43 1tpyA1 HIS 141 HB3 0.06 -0.06 -0.02 -0.04 3.20 3.14 1tpyA1 HIS 141 HD2 -0.15 0.07 0.13 -0.04 6.97 6.98 1tpyA1 HIS 141 HE1 0.11 0.07 -0.02 -0.04 7.75 7.86 1tpyA1 PHE 142 H -0.22 0.33 -0.12 -0.55 8.34 7.78 1tpyA1 PHE 142 HA 0.12 -0.05 0.33 -0.75 4.62 4.27 1tpyA1 PHE 142 HB2 -0.53 0.13 0.07 -0.04 3.15 2.78 1tpyA1 PHE 142 HB3 -0.06 -0.02 -0.07 -0.04 3.06 2.86 1tpyA1 PHE 142 HD2 -0.63 -0.00 -0.08 -0.04 7.28 6.52 1tpyA1 PHE 142 HE2 -1.16 0.00 -0.11 -0.04 7.38 6.07 1tpyA1 PHE 142 HZ -0.25 0.03 -0.13 -0.04 7.32 6.93 1tpyA1 GLY 143 H 0.06 0.17 -0.35 -0.55 8.43 7.76 1tpyA1 GLY 143 HA2 -0.07 0.09 0.36 -0.51 4.01 3.87 1tpyA1 GLY 143 HA3 0.06 0.16 0.71 -0.51 4.01 4.43 1tpyA1 HIS 144 H -0.26 0.23 0.14 -0.55 8.41 7.98 1tpyA1 HIS 144 HA -1.47 0.06 0.39 -0.75 4.63 2.86 1tpyA1 HIS 144 HB2 -0.15 0.01 0.11 -0.04 3.26 3.19 1tpyA1 HIS 144 HB3 -0.21 0.01 0.04 -0.04 3.20 2.99 1tpyA1 HIS 144 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.89 1tpyA1 HIS 144 HE1 0.10 0.27 -0.70 -0.04 7.75 7.37 1tpyA1 ASP 145 H -0.02 0.11 -0.22 -0.55 8.40 7.72 1tpyA1 ASP 145 HA 0.02 0.08 0.38 -0.75 4.63 4.36 1tpyA1 ASP 145 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 1tpyA1 ASP 145 HB3 0.02 -0.02 0.09 -0.04 2.70 2.74 1tpyA1 ARG 146 H 0.05 0.49 -0.65 -0.55 8.46 7.81 1tpyA1 ARG 146 HA 0.19 0.19 0.96 -0.75 4.34 4.92 1tpyA1 ARG 146 HB2 0.28 0.26 -0.06 -0.04 1.90 2.34 1tpyA1 ARG 146 HB3 0.51 -0.09 0.08 -0.04 1.80 2.26 1tpyA1 ARG 146 HG2 0.13 0.03 -0.08 -0.04 1.67 1.70 1tpyA1 ARG 146 HG3 0.13 -0.10 -0.26 -0.04 1.67 1.40 1tpyA1 ARG 146 HD2 0.10 0.22 0.04 -0.04 3.22 3.54 1tpyA1 ARG 146 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.08 1tpyA1 HIS 147 H 0.09 0.41 -0.05 -0.55 8.41 8.32 1tpyA1 HIS 147 HA -0.03 0.03 0.35 -0.75 4.63 4.23 1tpyA1 HIS 147 HB2 0.16 0.06 0.16 -0.04 3.26 3.60 1tpyA1 HIS 147 HB3 0.38 -0.00 -0.04 -0.04 3.20 3.50 1tpyA1 HIS 147 HD2 0.12 -0.05 -0.03 -0.04 6.97 6.96 1tpyA1 HIS 147 HE1 -0.28 0.01 -0.30 -0.04 7.75 7.13 1tpyA1 ALA 148 H 0.24 0.17 -0.15 -0.55 8.40 8.11 1tpyA1 ALA 148 HA 0.30 0.09 0.34 -0.75 4.34 4.32 1tpyA1 ALA 148 HB3 0.13 0.02 0.02 -0.04 1.41 1.55 1tpyA1 ASP 149 H 0.18 0.09 -0.28 -0.55 8.40 7.84 1tpyA1 ASP 149 HA 0.14 0.08 0.40 -0.75 4.63 4.50 1tpyA1 ASP 149 HB2 0.35 0.02 0.10 -0.04 2.71 3.14 1tpyA1 ASP 149 HB3 0.42 0.05 -0.02 -0.04 2.70 3.11 1tpyA1 PHE 150 H -0.04 0.55 -0.23 -0.55 8.34 8.07 1tpyA1 PHE 150 HA -1.90 0.00 0.35 -0.75 4.62 2.31 1tpyA1 PHE 150 HB2 -1.47 -0.05 0.05 -0.04 3.15 1.65 1tpyA1 PHE 150 HB3 -0.65 0.16 0.20 -0.04 3.06 2.74 1tpyA1 PHE 150 HD2 -1.99 -0.00 -0.05 -0.04 7.28 5.19 1tpyA1 PHE 150 HE2 -0.43 -0.01 -0.09 -0.04 7.38 6.81 1tpyA1 PHE 150 HZ -0.10 0.01 -0.10 -0.04 7.32 7.08 1tpyA1 PHE 151 H -0.12 0.54 -0.04 -0.55 8.34 8.16 1tpyA1 PHE 151 HA -0.46 -0.02 0.38 -0.75 4.62 3.77 1tpyA1 PHE 151 HB2 0.07 0.11 0.06 -0.04 3.15 3.35 1tpyA1 PHE 151 HB3 0.21 0.03 -0.02 -0.04 3.06 3.23 1tpyA1 PHE 151 HD2 -0.19 0.04 -0.15 -0.04 7.28 6.94 1tpyA1 PHE 151 HE2 -0.06 -0.05 -0.07 -0.04 7.38 7.16 1tpyA1 PHE 151 HZ -0.49 -0.08 -0.03 -0.04 7.32 6.68 1tpyA1 ALA 152 H 0.09 0.47 -0.23 -0.55 8.40 8.18 1tpyA1 ALA 152 HA 0.07 0.07 0.38 -0.75 4.34 4.11 1tpyA1 ALA 152 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1tpyA1 ARG 153 H -0.04 0.51 -0.20 -0.55 8.46 8.19 1tpyA1 ARG 153 HA 0.08 0.06 0.42 -0.75 4.34 4.14 1tpyA1 ARG 153 HB2 0.24 0.02 0.09 -0.04 1.90 2.21 1tpyA1 ARG 153 HB3 -0.04 0.03 0.12 -0.04 1.80 1.86 1tpyA1 ARG 153 HG2 0.40 0.03 -0.05 -0.04 1.67 2.01 1tpyA1 ARG 153 HG3 0.17 -0.07 -0.20 -0.04 1.67 1.53 1tpyA1 ARG 153 HD2 0.13 0.18 0.10 -0.04 3.22 3.60 1tpyA1 ARG 153 HD3 0.10 -0.08 0.09 -0.04 3.22 3.29 1tpyA1 ALA 154 H -0.30 0.51 -0.06 -0.55 8.40 8.00 1tpyA1 ALA 154 HA -0.03 -0.00 0.33 -0.75 4.34 3.89 1tpyA1 ALA 154 HB3 -0.30 -0.01 0.01 -0.04 1.41 1.07 1tpyA1 HIS 155 H 0.27 0.58 -0.29 -0.55 8.41 8.41 1tpyA1 HIS 155 HA -0.09 0.00 0.31 -0.75 4.63 4.10 1tpyA1 HIS 155 HB2 -0.11 -0.02 0.02 -0.04 3.26 3.11 1tpyA1 HIS 155 HB3 -0.05 0.09 0.10 -0.04 3.20 3.29 1tpyA1 HIS 155 HD2 -1.37 -0.15 -0.34 -0.04 6.97 5.07 1tpyA1 HIS 155 HE1 -0.14 -0.08 0.00 -0.04 7.75 7.49 1tpyA1 LYS 156 H 0.11 0.37 -0.24 -0.55 8.42 8.10 1tpyA1 LYS 156 HA 0.08 0.00 0.42 -0.75 4.32 4.06 1tpyA1 LYS 156 HB2 0.07 0.04 0.13 -0.04 1.87 2.07 1tpyA1 LYS 156 HB3 0.06 0.07 0.19 -0.04 1.79 2.08 1tpyA1 LYS 156 HG2 0.04 -0.08 -0.02 -0.04 1.46 1.35 1tpyA1 LYS 156 HG3 0.03 0.03 -0.18 -0.04 1.46 1.30 1tpyA1 LYS 156 HD2 0.04 0.05 0.08 -0.04 1.69 1.81 1tpyA1 LYS 156 HD3 0.04 -0.03 0.02 -0.04 1.68 1.66 1tpyA1 LYS 156 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1tpyA1 LYS 156 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1tpyA1 ILE 157 H 0.06 0.53 -0.11 -0.55 8.25 8.18 1tpyA1 ILE 157 HA 0.02 0.09 0.48 -0.75 4.18 4.02 1tpyA1 ILE 157 HB 0.09 0.11 0.05 -0.04 1.89 2.10 1tpyA1 ILE 157 HG12 0.09 0.16 0.05 -0.04 1.49 1.75 1tpyA1 ILE 157 HG13 0.10 0.00 -0.28 -0.04 1.21 0.99 1tpyA1 ILE 157 HG23 0.08 0.02 -0.18 -0.04 0.93 0.80 1tpyA1 ILE 157 HD13 0.25 -0.06 -0.15 -0.04 0.88 0.88 1tpyA1 LEU 158 H 0.00 0.27 -0.40 -0.55 8.37 7.70 1tpyA1 LEU 158 HA 0.02 0.23 0.67 -0.75 4.35 4.51 1tpyA1 LEU 158 HB2 -0.06 0.08 0.06 -0.04 1.64 1.67 1tpyA1 LEU 158 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.57 1tpyA1 LEU 158 HG 0.07 0.04 -0.09 -0.04 1.64 1.62 1tpyA1 LEU 158 HD13 0.17 -0.06 -0.34 -0.04 0.93 0.65 1tpyA1 LEU 158 HD23 0.04 -0.02 -0.22 -0.04 0.89 0.65 1tpyA1 PRO 159 HA -0.03 0.12 0.50 -0.51 4.44 4.52 1tpyA1 PRO 159 HB2 -0.02 -0.09 0.12 -0.04 2.28 2.25 1tpyA1 PRO 159 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 1tpyA1 PRO 159 HG2 -0.02 -0.10 0.02 -0.04 2.03 1.89 1tpyA1 PRO 159 HG3 -0.00 0.02 0.18 -0.04 2.03 2.18 1tpyA1 PRO 159 HD2 0.00 0.05 0.34 -0.04 3.68 4.03 1tpyA1 PRO 159 HD3 0.01 0.44 0.48 -0.04 3.65 4.53 1tpyA1 PRO 160 HA -0.10 0.15 0.46 -0.51 4.44 4.44 1tpyA1 PRO 160 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 1tpyA1 PRO 160 HB3 -0.04 0.02 0.16 -0.04 2.02 2.12 1tpyA1 PRO 160 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.04 1tpyA1 PRO 160 HG3 -0.02 0.01 0.10 -0.04 2.03 2.08 1tpyA1 PRO 160 HD2 -0.02 0.06 0.25 -0.04 3.68 3.93 1tpyA1 PRO 160 HD3 -0.03 0.16 0.21 -0.04 3.65 3.95 1tpyA1 ASP 161 H -0.03 0.05 -0.36 -0.55 8.40 7.51 1tpyA1 ASP 161 HA -0.03 0.27 0.86 -0.75 4.63 4.97 1tpyA1 ASP 161 HB2 -0.01 0.00 0.17 -0.04 2.71 2.83 1tpyA1 ASP 161 HB3 -0.02 -0.06 -0.01 -0.04 2.70 2.57 1tpyA1 GLY 162 H -0.06 0.53 -0.30 -0.55 8.43 8.05 1tpyA1 GLY 162 HA2 -0.00 0.12 0.56 -0.51 4.01 4.18 1tpyA1 GLY 162 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 1tpyA1 VAL 163 H 0.03 0.25 0.36 -0.55 8.24 8.33 1tpyA1 VAL 163 HA 0.09 0.23 1.08 -0.75 4.13 4.77 1tpyA1 VAL 163 HB 0.01 -0.00 0.14 -0.04 2.12 2.23 1tpyA1 VAL 163 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.80 1tpyA1 VAL 163 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 1tpyA1 LEU 164 H 0.07 0.86 0.38 -0.55 8.37 9.13 1tpyA1 LEU 164 HA 0.03 0.19 1.04 -0.75 4.35 4.85 1tpyA1 LEU 164 HB2 0.01 0.05 -0.06 -0.04 1.64 1.59 1tpyA1 LEU 164 HB3 -0.12 0.07 0.11 -0.04 1.64 1.66 1tpyA1 LEU 164 HG -0.05 -0.09 -0.38 -0.04 1.64 1.08 1tpyA1 LEU 164 HD13 0.07 0.01 -0.21 -0.04 0.93 0.76 1tpyA1 LEU 164 HD23 -0.28 -0.02 -0.11 -0.04 0.89 0.44 1tpyA1 LEU 165 H 0.02 0.71 0.32 -0.55 8.37 8.87 1tpyA1 LEU 165 HA 0.02 0.24 0.98 -0.75 4.35 4.84 1tpyA1 LEU 165 HB2 -0.01 0.11 0.01 -0.04 1.64 1.71 1tpyA1 LEU 165 HB3 0.01 -0.12 0.25 -0.04 1.64 1.73 1tpyA1 LEU 165 HG -0.01 0.11 0.01 -0.04 1.64 1.72 1tpyA1 LEU 165 HD13 0.05 -0.05 -0.37 -0.04 0.93 0.52 1tpyA1 LEU 165 HD23 -0.00 0.04 -0.17 -0.04 0.89 0.71 1tpyA1 LEU 166 H 0.05 0.76 0.23 -0.55 8.37 8.87 1tpyA1 LEU 166 HA 0.02 0.15 0.95 -0.75 4.35 4.72 1tpyA1 LEU 166 HB2 -0.01 0.07 0.00 -0.04 1.64 1.66 1tpyA1 LEU 166 HB3 -0.02 -0.05 0.22 -0.04 1.64 1.74 1tpyA1 LEU 166 HG -0.18 0.01 -0.03 -0.04 1.64 1.39 1tpyA1 LEU 166 HD13 -0.76 -0.01 -0.06 -0.04 0.93 0.06 1tpyA1 LEU 166 HD23 -0.31 -0.02 -0.24 -0.04 0.89 0.28 1tpyA1 HIS 167 H 0.10 0.82 0.42 -0.55 8.41 9.20 1tpyA1 HIS 167 HA 0.02 0.30 1.06 -0.75 4.63 5.25 1tpyA1 HIS 167 HB2 -0.03 0.04 0.01 -0.04 3.26 3.25 1tpyA1 HIS 167 HB3 -0.02 -0.00 0.29 -0.04 3.20 3.42 1tpyA1 HIS 167 HD2 0.02 -0.16 -0.63 -0.04 6.97 6.16 1tpyA1 HIS 167 HE1 -0.12 0.19 -0.13 -0.04 7.75 7.65 1tpyA1 THR 168 H 0.04 0.78 0.39 -0.55 8.28 8.94 1tpyA1 THR 168 HA 0.19 -0.06 0.76 -0.75 4.39 4.52 1tpyA1 THR 168 HB -0.05 -0.03 -0.16 -0.04 4.32 4.03 1tpyA1 THR 168 HG23 -0.08 0.03 -0.21 -0.04 1.22 0.92 1tpyA1 ILE 169 H 0.14 0.06 0.20 -0.55 8.25 8.10 1tpyA1 ILE 169 HA 0.25 0.08 0.77 -0.75 4.18 4.53 1tpyA1 ILE 169 HB 0.11 -0.06 0.15 -0.04 1.89 2.04 1tpyA1 ILE 169 HG12 0.52 0.05 0.06 -0.04 1.49 2.08 1tpyA1 ILE 169 HG13 0.32 -0.13 0.08 -0.04 1.21 1.44 1tpyA1 ILE 169 HG23 0.17 0.06 -0.08 -0.04 0.93 1.04 1tpyA1 ILE 169 HD13 0.19 0.01 -0.00 -0.04 0.88 1.04 1tpyA1 THR 170 H 0.17 0.53 0.12 -0.55 8.28 8.55 1tpyA1 THR 170 HA 0.12 0.42 0.83 -0.75 4.39 5.01 1tpyA1 THR 170 HB 0.13 -0.07 -0.15 -0.04 4.32 4.19 1tpyA1 THR 170 HG23 0.25 0.02 -0.35 -0.04 1.22 1.10 1tpyA1 GLY 171 H 0.09 0.61 0.18 -0.55 8.43 8.76 1tpyA1 GLY 171 HA2 0.04 0.13 0.95 -0.51 4.01 4.62 1tpyA1 GLY 171 HA3 0.05 0.08 0.29 -0.51 4.01 3.92 1tpyA1 LEU 172 H 0.06 0.47 0.26 -0.55 8.37 8.61 1tpyA1 LEU 172 HA 0.07 -0.06 0.58 -0.75 4.35 4.18 1tpyA1 LEU 172 HB2 0.09 0.19 0.17 -0.04 1.64 2.04 1tpyA1 LEU 172 HB3 0.10 -0.04 0.00 -0.04 1.64 1.66 1tpyA1 LEU 172 HG 0.09 -0.13 -0.02 -0.04 1.64 1.54 1tpyA1 LEU 172 HD13 0.01 0.03 -0.22 -0.04 0.93 0.71 1tpyA1 LEU 172 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 1tpyA1 THR 173 H 0.07 0.02 0.21 -0.55 8.28 8.03 1tpyA1 THR 173 HA 0.05 0.18 0.51 -0.75 4.39 4.38 1tpyA1 THR 173 HB 0.04 -0.00 0.20 -0.04 4.32 4.52 1tpyA1 THR 173 HG23 0.04 0.03 0.11 -0.04 1.22 1.37 1tpyA1 ARG 174 H 0.04 0.18 0.18 -0.55 8.46 8.31 1tpyA1 ARG 174 HA 0.06 0.18 0.42 -0.75 4.34 4.25 1tpyA1 ARG 174 HB2 0.03 -0.03 0.12 -0.04 1.90 1.98 1tpyA1 ARG 174 HB3 0.04 0.07 0.06 -0.04 1.80 1.93 1tpyA1 ARG 174 HG2 0.04 0.06 0.05 -0.04 1.67 1.78 1tpyA1 ARG 174 HG3 0.04 -0.05 0.11 -0.04 1.67 1.73 1tpyA1 ARG 174 HD2 0.02 0.03 0.03 -0.04 3.22 3.27 1tpyA1 ARG 174 HD3 0.03 -0.02 0.05 -0.04 3.22 3.23 1tpyA1 GLN 175 H 0.04 0.04 -0.12 -0.55 8.47 7.88 1tpyA1 GLN 175 HA 0.03 0.15 0.42 -0.75 4.36 4.21 1tpyA1 GLN 175 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 1tpyA1 GLN 175 HB3 0.03 -0.06 0.06 -0.04 2.02 2.00 1tpyA1 GLN 175 HG2 0.01 0.04 -0.01 -0.04 2.40 2.39 1tpyA1 GLN 175 HG3 0.01 0.02 -0.16 -0.04 2.39 2.21 1tpyA1 GLN 175 HE21 0.00 0.06 0.00 -0.04 6.97 6.99 1tpyA1 GLN 175 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1tpyA1 GLN 176 H 0.05 -0.02 -0.28 -0.55 8.47 7.69 1tpyA1 GLN 176 HA 0.03 0.10 0.41 -0.75 4.36 4.14 1tpyA1 GLN 176 HB2 0.10 0.02 0.13 -0.04 2.15 2.36 1tpyA1 GLN 176 HB3 0.18 0.12 0.04 -0.04 2.02 2.31 1tpyA1 GLN 176 HG2 0.05 0.11 0.04 -0.04 2.40 2.56 1tpyA1 GLN 176 HG3 0.05 -0.12 0.09 -0.04 2.39 2.37 1tpyA1 GLN 176 HE21 0.07 -0.04 0.04 -0.04 6.97 7.00 1tpyA1 GLN 176 HE22 0.06 0.09 0.03 -0.04 7.69 7.82 1tpyA1 MET 177 H 0.09 0.38 -0.32 -0.55 8.47 8.08 1tpyA1 MET 177 HA 0.13 0.08 0.35 -0.75 4.52 4.33 1tpyA1 MET 177 HB2 0.10 0.08 0.13 -0.04 2.15 2.43 1tpyA1 MET 177 HB3 0.15 0.16 -0.02 -0.04 2.03 2.28 1tpyA1 MET 177 HG2 0.18 0.02 0.00 -0.04 2.63 2.79 1tpyA1 MET 177 HG3 0.13 0.07 -0.05 -0.04 2.56 2.66 1tpyA1 MET 177 HE3 0.08 -0.00 -0.16 -0.04 2.10 1.97 1tpyA1 VAL 178 H 0.06 0.36 -0.20 -0.55 8.24 7.91 1tpyA1 VAL 178 HA 0.04 0.04 0.37 -0.75 4.13 3.83 1tpyA1 VAL 178 HB 0.02 0.06 0.19 -0.04 2.12 2.35 1tpyA1 VAL 178 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1tpyA1 VAL 178 HG23 0.04 0.05 0.05 -0.04 0.95 1.04 1tpyA1 ASP 179 H -0.00 0.58 -0.10 -0.55 8.40 8.32 1tpyA1 ASP 179 HA -0.06 -0.01 0.38 -0.75 4.63 4.19 1tpyA1 ASP 179 HB2 -0.17 0.12 0.19 -0.04 2.71 2.81 1tpyA1 ASP 179 HB3 -0.21 -0.03 0.04 -0.04 2.70 2.45 1tpyA1 HIS 180 H 0.04 0.48 -0.26 -0.55 8.41 8.12 1tpyA1 HIS 180 HA -0.01 0.08 0.59 -0.75 4.63 4.53 1tpyA1 HIS 180 HB2 -0.03 0.02 0.10 -0.04 3.26 3.32 1tpyA1 HIS 180 HB3 -0.05 0.01 0.13 -0.04 3.20 3.25 1tpyA1 HIS 180 HD2 0.00 -0.03 -0.09 -0.04 6.97 6.81 1tpyA1 HIS 180 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.66 1tpyA1 GLY 181 H 0.03 0.44 -0.54 -0.55 8.43 7.82 1tpyA1 GLY 181 HA2 0.03 -0.02 0.28 -0.51 4.01 3.79 1tpyA1 GLY 181 HA3 0.02 -0.01 0.39 -0.51 4.01 3.90 1tpyA1 LEU 182 H 0.05 0.58 -0.14 -0.55 8.37 8.32 1tpyA1 LEU 182 HA -0.05 0.17 0.72 -0.75 4.35 4.43 1tpyA1 LEU 182 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 1tpyA1 LEU 182 HB3 -0.12 -0.08 -0.11 -0.04 1.64 1.29 1tpyA1 LEU 182 HG -0.78 -0.09 -0.17 -0.04 1.64 0.55 1tpyA1 LEU 182 HD13 -0.13 0.11 -0.21 -0.04 0.93 0.67 1tpyA1 LEU 182 HD23 -0.22 -0.03 -0.28 -0.04 0.89 0.33 1tpyA1 PRO 183 HA 0.12 0.08 0.51 -0.51 4.44 4.64 1tpyA1 PRO 183 HB2 0.10 -0.04 -0.13 -0.04 2.28 2.18 1tpyA1 PRO 183 HB3 0.08 0.08 0.01 -0.04 2.02 2.14 1tpyA1 PRO 183 HG2 0.22 -0.09 0.07 -0.04 2.03 2.18 1tpyA1 PRO 183 HG3 0.09 0.05 0.05 -0.04 2.03 2.19 1tpyA1 PRO 183 HD2 0.09 0.08 0.24 -0.04 3.68 4.05 1tpyA1 PRO 183 HD3 0.06 0.35 0.18 -0.04 3.65 4.20 1tpyA1 LEU 184 H 0.09 0.18 0.08 -0.55 8.37 8.17 1tpyA1 LEU 184 HA 0.04 0.10 0.61 -0.75 4.35 4.34 1tpyA1 LEU 184 HB2 0.04 -0.01 0.22 -0.04 1.64 1.86 1tpyA1 LEU 184 HB3 0.02 0.00 0.07 -0.04 1.64 1.69 1tpyA1 LEU 184 HG 0.08 0.05 0.02 -0.04 1.64 1.74 1tpyA1 LEU 184 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1tpyA1 LEU 184 HD23 0.03 0.00 -0.03 -0.04 0.89 0.86 1tpyA1 THR 185 H 0.06 0.27 0.11 -0.55 8.28 8.17 1tpyA1 THR 185 HA 0.08 0.23 0.65 -0.75 4.39 4.59 1tpyA1 THR 185 HB 0.16 -0.07 0.13 -0.04 4.32 4.50 1tpyA1 THR 185 HG23 0.15 0.10 -0.09 -0.04 1.22 1.34 1tpyA1 LEU 186 H 0.08 0.23 0.18 -0.55 8.37 8.31 1tpyA1 LEU 186 HA 0.02 0.12 0.44 -0.75 4.35 4.17 1tpyA1 LEU 186 HB2 0.07 -0.00 0.18 -0.04 1.64 1.85 1tpyA1 LEU 186 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 1tpyA1 LEU 186 HG 0.02 0.02 0.06 -0.04 1.64 1.69 1tpyA1 LEU 186 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1tpyA1 LEU 186 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 1tpyA1 TRP 187 H 0.26 0.09 -0.13 -0.55 7.97 7.65 1tpyA1 TRP 187 HA 0.01 0.11 0.36 -0.75 4.62 4.35 1tpyA1 TRP 187 HB2 -0.01 0.05 0.08 -0.04 3.23 3.30 1tpyA1 TRP 187 HB3 -0.02 -0.03 0.05 -0.04 3.23 3.19 1tpyA1 TRP 187 HD1 -0.01 0.02 0.01 -0.04 7.22 7.19 1tpyA1 TRP 187 HE1 -0.10 0.04 -0.01 -0.04 10.20 10.09 1tpyA1 TRP 187 HE3 -0.07 -0.07 -0.13 -0.04 7.59 7.28 1tpyA1 TRP 187 HZ2 -0.74 0.02 0.02 -0.04 7.44 6.70 1tpyA1 TRP 187 HZ3 -0.10 0.02 -0.06 -0.04 7.13 6.95 1tpyA1 TRP 187 HH2 -0.35 0.08 -0.00 -0.04 7.19 6.88 1tpyA1 LEU 188 H 0.13 0.06 -0.34 -0.55 8.37 7.68 1tpyA1 LEU 188 HA -0.77 0.06 0.37 -0.75 4.35 3.26 1tpyA1 LEU 188 HB2 -0.18 0.01 0.12 -0.04 1.64 1.55 1tpyA1 LEU 188 HB3 -0.13 0.14 0.17 -0.04 1.64 1.78 1tpyA1 LEU 188 HG -0.23 0.01 -0.31 -0.04 1.64 1.06 1tpyA1 LEU 188 HD13 -0.46 -0.00 0.01 -0.04 0.93 0.44 1tpyA1 LEU 188 HD23 -0.42 0.02 0.00 -0.04 0.89 0.46 1tpyA1 ALA 189 H -0.11 0.45 -0.08 -0.55 8.40 8.11 1tpyA1 ALA 189 HA -0.12 0.03 0.39 -0.75 4.34 3.89 1tpyA1 ALA 189 HB3 -0.05 0.03 0.07 -0.04 1.41 1.41 1tpyA1 ARG 190 H -0.13 0.60 -0.20 -0.55 8.46 8.17 1tpyA1 ARG 190 HA -0.08 0.01 0.38 -0.75 4.34 3.90 1tpyA1 ARG 190 HB2 -0.05 0.11 0.12 -0.04 1.90 2.04 1tpyA1 ARG 190 HB3 -0.16 0.06 0.14 -0.04 1.80 1.80 1tpyA1 ARG 190 HG2 -0.04 -0.01 -0.09 -0.04 1.67 1.49 1tpyA1 ARG 190 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 1tpyA1 ARG 190 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.17 1tpyA1 ARG 190 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 1tpyA1 PHE 191 H -0.46 0.75 -0.06 -0.55 8.34 8.01 1tpyA1 PHE 191 HA -0.22 0.01 0.45 -0.75 4.62 4.10 1tpyA1 PHE 191 HB2 -1.50 0.03 0.12 -0.04 3.15 1.76 1tpyA1 PHE 191 HB3 -0.96 0.06 0.15 -0.04 3.06 2.27 1tpyA1 PHE 191 HD2 -0.19 0.01 -0.06 -0.04 7.28 6.99 1tpyA1 PHE 191 HE2 0.16 0.08 -0.11 -0.04 7.38 7.47 1tpyA1 PHE 191 HZ 0.32 0.13 0.11 -0.04 7.32 7.84 1tpyA1 LEU 192 H -0.20 0.70 -0.05 -0.55 8.37 8.27 1tpyA1 LEU 192 HA -0.21 -0.02 0.40 -0.75 4.35 3.76 1tpyA1 LEU 192 HB2 -0.14 0.14 0.19 -0.04 1.64 1.79 1tpyA1 LEU 192 HB3 -0.11 -0.02 -0.02 -0.04 1.64 1.45 1tpyA1 LEU 192 HG -0.08 -0.02 0.02 -0.04 1.64 1.52 1tpyA1 LEU 192 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.85 1tpyA1 LEU 192 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1tpyA1 LYS 193 H -0.13 0.56 -0.20 -0.55 8.42 8.11 1tpyA1 LYS 193 HA -0.10 0.01 0.42 -0.75 4.32 3.89 1tpyA1 LYS 193 HB2 -0.07 0.05 0.11 -0.04 1.87 1.91 1tpyA1 LYS 193 HB3 -0.06 0.12 0.13 -0.04 1.79 1.94 1tpyA1 LYS 193 HG2 -0.05 -0.02 -0.12 -0.04 1.46 1.23 1tpyA1 LYS 193 HG3 -0.06 -0.03 0.03 -0.04 1.46 1.36 1tpyA1 LYS 193 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1tpyA1 LYS 193 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1tpyA1 LYS 193 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.89 1tpyA1 LYS 193 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1tpyA1 PHE 194 H -0.04 0.51 -0.19 -0.55 8.34 8.07 1tpyA1 PHE 194 HA -0.16 -0.01 0.40 -0.75 4.62 4.10 1tpyA1 PHE 194 HB2 -0.15 -0.02 0.11 -0.04 3.15 3.06 1tpyA1 PHE 194 HB3 -0.38 0.21 0.28 -0.04 3.06 3.14 1tpyA1 PHE 194 HD2 -0.48 0.02 -0.01 -0.04 7.28 6.77 1tpyA1 PHE 194 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 1tpyA1 PHE 194 HZ -0.02 0.21 0.02 -0.04 7.32 7.49 1tpyA1 ILE 195 H -0.41 0.61 -0.09 -0.55 8.25 7.81 1tpyA1 ILE 195 HA -0.83 -0.01 0.41 -0.75 4.18 3.00 1tpyA1 ILE 195 HB -0.28 0.16 0.17 -0.04 1.89 1.90 1tpyA1 ILE 195 HG12 -0.91 0.24 0.06 -0.04 1.49 0.84 1tpyA1 ILE 195 HG13 -0.37 -0.05 -0.02 -0.04 1.21 0.72 1tpyA1 ILE 195 HG23 -0.12 -0.01 -0.09 -0.04 0.93 0.67 1tpyA1 ILE 195 HD13 -0.30 -0.01 0.00 -0.04 0.88 0.53 1tpyA1 ALA 196 H -0.23 0.57 -0.13 -0.55 8.40 8.07 1tpyA1 ALA 196 HA -0.13 0.10 0.27 -0.75 4.34 3.82 1tpyA1 ALA 196 HB3 -0.12 0.00 0.12 -0.04 1.41 1.37 1tpyA1 THR 197 H -0.24 0.35 -0.39 -0.55 8.28 7.45 1tpyA1 THR 197 HA -0.12 0.11 0.80 -0.75 4.39 4.43 1tpyA1 THR 197 HB -0.12 0.02 0.12 -0.04 4.32 4.30 1tpyA1 THR 197 HG23 -0.06 -0.03 -0.09 -0.04 1.22 1.00 1tpyA1 GLU 198 H -0.47 0.71 0.15 -0.55 8.60 8.45 1tpyA1 GLU 198 HA -0.19 0.23 1.02 -0.75 4.29 4.60 1tpyA1 GLU 198 HB2 -0.64 0.01 0.01 -0.04 2.09 1.43 1tpyA1 GLU 198 HB3 -0.16 -0.05 0.11 -0.04 1.99 1.86 1tpyA1 GLU 198 HG2 -0.06 0.04 -0.18 -0.04 2.34 2.10 1tpyA1 GLU 198 HG3 -0.12 0.00 -0.02 -0.04 2.34 2.16 1tpyA1 ILE 199 H -0.53 0.35 0.05 -0.55 8.25 7.57 1tpyA1 ILE 199 HA -0.53 0.23 1.11 -0.75 4.18 4.24 1tpyA1 ILE 199 HB -0.87 -0.02 0.21 -0.04 1.89 1.16 1tpyA1 ILE 199 HG12 -1.25 0.01 -0.16 -0.04 1.49 0.05 1tpyA1 ILE 199 HG13 -0.84 -0.07 -0.05 -0.04 1.21 0.21 1tpyA1 ILE 199 HG23 -1.99 -0.02 -0.10 -0.04 0.93 -1.22 1tpyA1 ILE 199 HD13 -0.58 0.08 -0.25 -0.04 0.88 0.10 1tpyA1 PHE 200 H -0.34 0.74 0.14 -0.55 8.34 8.32 1tpyA1 PHE 200 HA -0.11 0.26 0.94 -0.75 4.62 4.96 1tpyA1 PHE 200 HB2 -0.25 -0.04 0.07 -0.04 3.15 2.89 1tpyA1 PHE 200 HB3 -0.17 -0.04 0.06 -0.04 3.06 2.87 1tpyA1 PHE 200 HD2 -0.26 0.03 -0.02 -0.04 7.28 6.99 1tpyA1 PHE 200 HE2 -0.76 -0.03 -0.05 -0.04 7.38 6.49 1tpyA1 PHE 200 HZ -0.26 -0.02 -0.06 -0.04 7.32 6.94 1tpyA1 PRO 201 HA -0.06 0.26 0.58 -0.51 4.44 4.71 1tpyA1 PRO 201 HB2 -0.01 -0.11 0.05 -0.04 2.28 2.17 1tpyA1 PRO 201 HB3 -0.05 0.01 0.12 -0.04 2.02 2.06 1tpyA1 PRO 201 HG2 -0.04 0.00 -0.04 -0.04 2.03 1.91 1tpyA1 PRO 201 HG3 -0.09 0.19 -0.14 -0.04 2.03 1.95 1tpyA1 PRO 201 HD2 0.02 0.19 -0.01 -0.04 3.68 3.84 1tpyA1 PRO 201 HD3 -0.11 0.06 -0.67 -0.04 3.65 2.89 1tpyA1 GLY 202 H -0.07 0.16 0.21 -0.55 8.43 8.19 1tpyA1 GLY 202 HA2 -0.12 -0.05 0.34 -0.51 4.01 3.68 1tpyA1 GLY 202 HA3 -0.08 0.05 0.46 -0.51 4.01 3.93 1tpyA1 GLY 203 H -0.03 0.55 -0.47 -0.55 8.43 7.94 1tpyA1 GLY 203 HA2 -0.18 0.05 0.38 -0.51 4.01 3.75 1tpyA1 GLY 203 HA3 -0.14 0.00 0.26 -0.51 4.01 3.62 1tpyA1 GLN 204 H -0.15 0.71 0.27 -0.55 8.47 8.76 1tpyA1 GLN 204 HA -0.15 0.15 0.81 -0.75 4.36 4.42 1tpyA1 GLN 204 HB2 -0.32 -0.17 0.22 -0.04 2.15 1.85 1tpyA1 GLN 204 HB3 -0.73 -0.04 0.09 -0.04 2.02 1.29 1tpyA1 GLN 204 HG2 -0.23 0.06 -0.20 -0.04 2.40 1.99 1tpyA1 GLN 204 HG3 -0.17 0.35 -0.51 -0.04 2.39 2.01 1tpyA1 GLN 204 HE21 -0.13 -0.08 0.04 -0.04 6.97 6.75 1tpyA1 GLN 204 HE22 -0.15 0.08 -0.02 -0.04 7.69 7.56 1tpyA1 PRO 205 HA 0.08 0.02 0.45 -0.51 4.44 4.48 1tpyA1 PRO 205 HB2 0.08 0.06 -0.15 -0.04 2.28 2.23 1tpyA1 PRO 205 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 1tpyA1 PRO 205 HG2 0.06 -0.00 -0.00 -0.04 2.03 2.05 1tpyA1 PRO 205 HG3 0.01 0.02 -0.03 -0.04 2.03 1.99 1tpyA1 PRO 205 HD2 -0.04 0.12 0.11 -0.04 3.68 3.83 1tpyA1 PRO 205 HD3 -0.07 0.12 -0.04 -0.04 3.65 3.62 1tpyA1 PRO 206 HA 0.14 0.10 0.62 -0.51 4.44 4.79 1tpyA1 PRO 206 HB2 0.15 0.01 0.08 -0.04 2.28 2.49 1tpyA1 PRO 206 HB3 0.48 0.04 0.06 -0.04 2.02 2.55 1tpyA1 PRO 206 HG2 0.11 0.01 -0.10 -0.04 2.03 2.01 1tpyA1 PRO 206 HG3 0.20 -0.01 -0.04 -0.04 2.03 2.14 1tpyA1 PRO 206 HD2 0.18 0.34 0.26 -0.04 3.68 4.42 1tpyA1 PRO 206 HD3 0.31 0.10 0.09 -0.04 3.65 4.11 1tpyA1 THR 207 H 0.03 0.05 0.20 -0.55 8.28 8.01 1tpyA1 THR 207 HA 0.08 0.42 0.80 -0.75 4.39 4.94 1tpyA1 THR 207 HB 0.05 0.12 0.05 -0.04 4.32 4.49 1tpyA1 THR 207 HG23 0.02 -0.08 -0.04 -0.04 1.22 1.08 1tpyA1 ILE 208 H 0.09 0.25 0.12 -0.55 8.25 8.16 1tpyA1 ILE 208 HA 0.19 0.14 0.36 -0.75 4.18 4.11 1tpyA1 ILE 208 HB 0.10 -0.04 0.12 -0.04 1.89 2.03 1tpyA1 ILE 208 HG12 0.23 0.03 -0.06 -0.04 1.49 1.65 1tpyA1 ILE 208 HG13 0.13 -0.01 -0.05 -0.04 1.21 1.24 1tpyA1 ILE 208 HG23 0.17 0.03 -0.18 -0.04 0.93 0.91 1tpyA1 ILE 208 HD13 0.06 0.02 -0.06 -0.04 0.88 0.86 1tpyA1 GLU 209 H 0.05 0.09 -0.05 -0.55 8.60 8.15 1tpyA1 GLU 209 HA 0.02 0.12 0.39 -0.75 4.29 4.07 1tpyA1 GLU 209 HB2 0.02 0.08 0.03 -0.04 2.09 2.18 1tpyA1 GLU 209 HB3 0.03 0.05 0.09 -0.04 1.99 2.12 1tpyA1 GLU 209 HG2 0.03 -0.13 0.06 -0.04 2.34 2.26 1tpyA1 GLU 209 HG3 0.02 0.04 -0.09 -0.04 2.34 2.26 1tpyA1 MET 210 H 0.02 0.04 -0.47 -0.55 8.47 7.51 1tpyA1 MET 210 HA 0.02 0.08 0.39 -0.75 4.52 4.26 1tpyA1 MET 210 HB2 0.03 0.05 0.18 -0.04 2.15 2.37 1tpyA1 MET 210 HB3 0.11 0.07 -0.00 -0.04 2.03 2.17 1tpyA1 MET 210 HG2 -0.03 0.08 0.05 -0.04 2.63 2.68 1tpyA1 MET 210 HG3 -0.02 -0.07 0.04 -0.04 2.56 2.47 1tpyA1 MET 210 HE3 -0.49 0.03 0.04 -0.04 2.10 1.63 1tpyA1 VAL 211 H -0.08 0.35 -0.15 -0.55 8.24 7.81 1tpyA1 VAL 211 HA -0.12 0.04 0.39 -0.75 4.13 3.68 1tpyA1 VAL 211 HB -0.66 0.10 0.11 -0.04 2.12 1.63 1tpyA1 VAL 211 HG13 -1.21 0.01 -0.16 -0.04 0.97 -0.43 1tpyA1 VAL 211 HG23 -0.48 0.02 -0.04 -0.04 0.95 0.42 1tpyA1 GLU 212 H -0.12 0.43 -0.10 -0.55 8.60 8.26 1tpyA1 GLU 212 HA -0.14 0.07 0.33 -0.75 4.29 3.79 1tpyA1 GLU 212 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 1tpyA1 GLU 212 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 1tpyA1 GLU 212 HG2 0.10 0.01 -0.02 -0.04 2.34 2.39 1tpyA1 GLU 212 HG3 0.07 0.20 0.03 -0.04 2.34 2.60 1tpyA1 GLU 213 H -0.05 0.65 -0.02 -0.55 8.60 8.64 1tpyA1 GLU 213 HA -0.04 0.06 0.42 -0.75 4.29 3.98 1tpyA1 GLU 213 HB2 -0.01 0.01 0.15 -0.04 2.09 2.21 1tpyA1 GLU 213 HB3 -0.00 -0.01 0.00 -0.04 1.99 1.93 1tpyA1 GLU 213 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 1tpyA1 GLU 213 HG3 -0.01 0.08 0.14 -0.04 2.34 2.51 1tpyA1 GLN 214 H -0.04 0.55 -0.08 -0.55 8.47 8.36 1tpyA1 GLN 214 HA 0.02 0.03 0.43 -0.75 4.36 4.09 1tpyA1 GLN 214 HB2 0.13 0.12 0.13 -0.04 2.15 2.49 1tpyA1 GLN 214 HB3 0.31 -0.05 -0.10 -0.04 2.02 2.14 1tpyA1 GLN 214 HG2 0.11 0.02 0.12 -0.04 2.40 2.60 1tpyA1 GLN 214 HG3 0.30 -0.09 0.01 -0.04 2.39 2.57 1tpyA1 GLN 214 HE21 0.09 0.02 0.01 -0.04 6.97 7.05 1tpyA1 GLN 214 HE22 0.10 -0.02 0.02 -0.04 7.69 7.75 1tpyA1 SER 215 H -0.48 0.57 -0.18 -0.55 8.46 7.82 1tpyA1 SER 215 HA -0.76 0.02 0.44 -0.75 4.49 3.44 1tpyA1 SER 215 HB2 -0.67 -0.05 -0.01 -0.04 3.95 3.18 1tpyA1 SER 215 HB3 -1.60 -0.06 0.07 -0.04 3.93 2.30 1tpyA1 ALA 216 H -0.14 0.38 -0.30 -0.55 8.40 7.79 1tpyA1 ALA 216 HA -0.01 0.32 0.56 -0.75 4.34 4.46 1tpyA1 ALA 216 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 1tpyA1 LYS 217 H -0.05 0.40 -0.14 -0.55 8.42 8.07 1tpyA1 LYS 217 HA -0.03 0.02 0.40 -0.75 4.32 3.96 1tpyA1 LYS 217 HB2 0.00 0.11 0.16 -0.04 1.87 2.11 1tpyA1 LYS 217 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.73 1tpyA1 LYS 217 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 1tpyA1 LYS 217 HG3 -0.01 0.32 0.12 -0.04 1.46 1.85 1tpyA1 LYS 217 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 1tpyA1 LYS 217 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 1tpyA1 LYS 217 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1tpyA1 LYS 217 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.85 1tpyA1 THR 218 H -0.01 0.22 -0.37 -0.55 8.28 7.57 1tpyA1 THR 218 HA -0.11 0.05 0.40 -0.75 4.39 3.98 1tpyA1 THR 218 HB 0.24 0.05 -0.03 -0.04 4.32 4.54 1tpyA1 THR 218 HG23 -0.08 0.02 -0.24 -0.04 1.22 0.88 1tpyA1 GLY 219 H -0.05 0.23 -0.45 -0.55 8.43 7.61 1tpyA1 GLY 219 HA2 -0.07 0.02 0.24 -0.51 4.01 3.69 1tpyA1 GLY 219 HA3 -0.19 0.17 0.89 -0.51 4.01 4.37 1tpyA1 PHE 220 H 0.13 0.38 0.12 -0.55 8.34 8.42 1tpyA1 PHE 220 HA 0.04 0.24 0.55 -0.75 4.62 4.70 1tpyA1 PHE 220 HB2 -0.13 0.01 -0.07 -0.04 3.15 2.92 1tpyA1 PHE 220 HB3 -0.04 -0.10 -0.19 -0.04 3.06 2.68 1tpyA1 PHE 220 HD2 -0.03 0.03 -0.29 -0.04 7.28 6.95 1tpyA1 PHE 220 HE2 0.08 0.08 -0.17 -0.04 7.38 7.32 1tpyA1 PHE 220 HZ 0.03 -0.04 -0.36 -0.04 7.32 6.91 1tpyA1 THR 221 H 0.15 0.73 0.35 -0.55 8.28 8.96 1tpyA1 THR 221 HA 0.04 0.11 0.85 -0.75 4.39 4.64 1tpyA1 THR 221 HB 0.05 0.06 0.19 -0.04 4.32 4.57 1tpyA1 THR 221 HG23 0.02 -0.03 -0.23 -0.04 1.22 0.95 1tpyA1 LEU 222 H 0.03 0.16 0.06 -0.55 8.37 8.08 1tpyA1 LEU 222 HA 0.05 0.20 0.64 -0.75 4.35 4.49 1tpyA1 LEU 222 HB2 0.04 0.00 0.02 -0.04 1.64 1.66 1tpyA1 LEU 222 HB3 0.04 -0.00 0.16 -0.04 1.64 1.80 1tpyA1 LEU 222 HG 0.05 -0.04 -0.30 -0.04 1.64 1.31 1tpyA1 LEU 222 HD13 0.18 0.06 -0.15 -0.04 0.93 0.98 1tpyA1 LEU 222 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 1tpyA1 THR 223 H 0.04 0.65 0.40 -0.55 8.28 8.81 1tpyA1 THR 223 HA 0.02 0.08 0.55 -0.75 4.39 4.28 1tpyA1 THR 223 HB 0.01 -0.04 0.12 -0.04 4.32 4.38 1tpyA1 THR 223 HG23 0.03 0.04 0.02 -0.04 1.22 1.26 1tpyA1 ARG 224 H 0.02 0.16 -0.09 -0.55 8.46 8.00 1tpyA1 ARG 224 HA -0.02 0.04 0.38 -0.75 4.34 3.99 1tpyA1 ARG 224 HB2 -0.02 0.30 0.02 -0.04 1.90 2.16 1tpyA1 ARG 224 HB3 -0.03 -0.06 -0.11 -0.04 1.80 1.57 1tpyA1 ARG 224 HG2 -0.07 -0.05 -0.45 -0.04 1.67 1.05 1tpyA1 ARG 224 HG3 -0.04 0.01 0.01 -0.04 1.67 1.61 1tpyA1 ARG 224 HD2 -0.03 0.05 -0.05 -0.04 3.22 3.15 1tpyA1 ARG 224 HD3 -0.04 -0.01 -0.12 -0.04 3.22 3.00 1tpyA1 ARG 225 H -0.07 0.26 0.15 -0.55 8.46 8.25 1tpyA1 ARG 225 HA -0.34 0.33 0.98 -0.75 4.34 4.56 1tpyA1 ARG 225 HB2 -0.17 -0.00 -0.03 -0.04 1.90 1.66 1tpyA1 ARG 225 HB3 -0.13 -0.00 0.11 -0.04 1.80 1.73 1tpyA1 ARG 225 HG2 -0.34 -0.03 -0.34 -0.04 1.67 0.91 1tpyA1 ARG 225 HG3 -1.05 0.01 -0.13 -0.04 1.67 0.46 1tpyA1 ARG 225 HD2 -0.27 -0.07 -0.12 -0.04 3.22 2.72 1tpyA1 ARG 225 HD3 -0.06 0.01 -0.08 -0.04 3.22 3.04 1tpyA1 GLN 226 H -0.29 0.52 0.27 -0.55 8.47 8.42 1tpyA1 GLN 226 HA -0.12 0.16 1.00 -0.75 4.36 4.65 1tpyA1 GLN 226 HB2 -0.10 0.07 -0.07 -0.04 2.15 2.01 1tpyA1 GLN 226 HB3 -0.15 0.00 0.09 -0.04 2.02 1.93 1tpyA1 GLN 226 HG2 -0.15 -0.06 -0.34 -0.04 2.40 1.81 1tpyA1 GLN 226 HG3 -0.07 0.03 0.00 -0.04 2.39 2.31 1tpyA1 GLN 226 HE21 -0.10 0.01 -0.06 -0.04 6.97 6.78 1tpyA1 GLN 226 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 1tpyA1 SER 227 H -0.07 0.20 0.19 -0.55 8.46 8.23 1tpyA1 SER 227 HA -0.10 0.25 0.98 -0.75 4.49 4.87 1tpyA1 SER 227 HB2 -0.05 0.02 0.09 -0.04 3.95 3.97 1tpyA1 SER 227 HB3 -0.01 0.06 0.16 -0.04 3.93 4.11 1tpyA1 LEU 228 H -0.01 0.54 0.32 -0.55 8.37 8.68 1tpyA1 LEU 228 HA 0.23 0.22 0.78 -0.75 4.35 4.83 1tpyA1 LEU 228 HB2 -0.09 -0.01 -0.04 -0.04 1.64 1.46 1tpyA1 LEU 228 HB3 0.04 -0.03 0.11 -0.04 1.64 1.72 1tpyA1 LEU 228 HG -0.15 0.01 -0.07 -0.04 1.64 1.38 1tpyA1 LEU 228 HD13 -0.19 0.10 -0.52 -0.04 0.93 0.28 1tpyA1 LEU 228 HD23 -0.18 0.02 -0.20 -0.04 0.89 0.49 1tpyA1 GLN 229 H 0.09 0.11 0.06 -0.55 8.47 8.18 1tpyA1 GLN 229 HA 0.23 -0.03 0.39 -0.75 4.36 4.19 1tpyA1 GLN 229 HB2 0.12 -0.11 0.23 -0.04 2.15 2.35 1tpyA1 GLN 229 HB3 0.07 0.08 0.15 -0.04 2.02 2.28 1tpyA1 GLN 229 HG2 0.14 0.07 -0.18 -0.04 2.40 2.38 1tpyA1 GLN 229 HG3 0.29 0.01 0.15 -0.04 2.39 2.81 1tpyA1 GLN 229 HE21 -0.07 0.03 0.01 -0.04 6.97 6.90 1tpyA1 GLN 229 HE22 0.05 0.39 0.14 -0.04 7.69 8.23 1tpyA1 PRO 230 HA -0.02 0.11 0.43 -0.51 4.44 4.45 1tpyA1 PRO 230 HB2 -0.21 0.04 -0.01 -0.04 2.28 2.06 1tpyA1 PRO 230 HB3 -0.07 0.09 0.09 -0.04 2.02 2.08 1tpyA1 PRO 230 HG2 -0.26 0.02 -0.08 -0.04 2.03 1.67 1tpyA1 PRO 230 HG3 -0.07 0.10 -0.01 -0.04 2.03 2.01 1tpyA1 PRO 230 HD2 0.09 -0.05 -0.31 -0.04 3.68 3.38 1tpyA1 PRO 230 HD3 0.03 0.17 0.07 -0.04 3.65 3.88 1tpyA1 HIS 231 H 0.09 0.39 -0.40 -0.55 8.41 7.93 1tpyA1 HIS 231 HA 0.03 0.04 0.51 -0.75 4.63 4.46 1tpyA1 HIS 231 HB2 0.04 0.23 0.15 -0.04 3.26 3.65 1tpyA1 HIS 231 HB3 0.17 0.07 0.03 -0.04 3.20 3.42 1tpyA1 HIS 231 HD2 0.12 -0.05 0.02 -0.04 6.97 7.01 1tpyA1 HIS 231 HE1 -0.10 0.35 -0.11 -0.04 7.75 7.84 1tpyA1 TYR 232 H 0.05 0.50 -0.10 -0.55 8.29 8.19 1tpyA1 TYR 232 HA -0.22 -0.02 0.49 -0.75 4.56 4.06 1tpyA1 TYR 232 HB2 -0.55 0.07 0.06 -0.04 3.06 2.61 1tpyA1 TYR 232 HB3 -1.45 0.06 -0.06 -0.04 2.98 1.49 1tpyA1 TYR 232 HD2 -0.38 -0.04 0.01 -0.04 7.15 6.70 1tpyA1 TYR 232 HE2 0.05 0.01 -0.11 -0.04 6.85 6.77 1tpyA1 ALA 233 H 0.02 0.36 -0.13 -0.55 8.40 8.10 1tpyA1 ALA 233 HA 0.07 0.03 0.44 -0.75 4.34 4.13 1tpyA1 ALA 233 HB3 0.05 0.05 0.06 -0.04 1.41 1.53 1tpyA1 ARG 234 H -0.09 0.31 -0.27 -0.55 8.46 7.85 1tpyA1 ARG 234 HA -0.14 0.05 0.41 -0.75 4.34 3.91 1tpyA1 ARG 234 HB2 -0.29 0.08 0.10 -0.04 1.90 1.75 1tpyA1 ARG 234 HB3 -0.39 0.08 0.09 -0.04 1.80 1.54 1tpyA1 ARG 234 HG2 -0.64 -0.05 -0.18 -0.04 1.67 0.76 1tpyA1 ARG 234 HG3 -0.33 -0.02 0.04 -0.04 1.67 1.32 1tpyA1 ARG 234 HD2 -0.50 0.03 0.00 -0.04 3.22 2.71 1tpyA1 ARG 234 HD3 -1.51 -0.03 -0.03 -0.04 3.22 1.61 1tpyA1 THR 235 H -0.04 0.52 -0.14 -0.55 8.28 8.07 1tpyA1 THR 235 HA -0.11 -0.01 0.42 -0.75 4.39 3.93 1tpyA1 THR 235 HB -0.20 0.09 0.19 -0.04 4.32 4.36 1tpyA1 THR 235 HG23 -1.16 0.00 -0.11 -0.04 1.22 -0.09 1tpyA1 LEU 236 H -0.08 0.82 -0.14 -0.55 8.37 8.42 1tpyA1 LEU 236 HA 0.05 -0.03 0.38 -0.75 4.35 4.00 1tpyA1 LEU 236 HB2 0.03 0.13 0.19 -0.04 1.64 1.96 1tpyA1 LEU 236 HB3 0.10 0.07 0.03 -0.04 1.64 1.80 1tpyA1 LEU 236 HG 0.02 -0.03 -0.01 -0.04 1.64 1.58 1tpyA1 LEU 236 HD13 -0.00 -0.05 -0.33 -0.04 0.93 0.51 1tpyA1 LEU 236 HD23 0.38 0.01 -0.00 -0.04 0.89 1.23 1tpyA1 ASP 237 H -0.04 0.53 -0.15 -0.55 8.40 8.20 1tpyA1 ASP 237 HA 0.02 0.00 0.42 -0.75 4.63 4.33 1tpyA1 ASP 237 HB2 -0.05 0.09 0.18 -0.04 2.71 2.88 1tpyA1 ASP 237 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 1tpyA1 LEU 238 H -0.04 0.61 -0.11 -0.55 8.37 8.28 1tpyA1 LEU 238 HA 0.07 -0.00 0.44 -0.75 4.35 4.11 1tpyA1 LEU 238 HB2 -0.03 0.14 0.21 -0.04 1.64 1.93 1tpyA1 LEU 238 HB3 0.12 -0.08 0.06 -0.04 1.64 1.70 1tpyA1 LEU 238 HG -0.04 0.10 0.09 -0.04 1.64 1.74 1tpyA1 LEU 238 HD13 0.13 -0.04 -0.04 -0.04 0.93 0.94 1tpyA1 LEU 238 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 1tpyA1 TRP 239 H 0.13 0.49 -0.12 -0.55 7.97 7.92 1tpyA1 TRP 239 HA 0.22 0.23 0.45 -0.75 4.62 4.77 1tpyA1 TRP 239 HB2 0.12 0.06 0.13 -0.04 3.23 3.50 1tpyA1 TRP 239 HB3 0.11 -0.05 -0.07 -0.04 3.23 3.18 1tpyA1 TRP 239 HD1 0.23 0.20 -0.01 -0.04 7.22 7.59 1tpyA1 TRP 239 HE1 0.17 -0.13 0.04 -0.04 10.20 10.23 1tpyA1 TRP 239 HE3 0.32 0.03 -0.08 -0.04 7.59 7.82 1tpyA1 TRP 239 HZ2 0.31 -0.03 -0.06 -0.04 7.44 7.62 1tpyA1 TRP 239 HZ3 0.59 -0.01 -0.16 -0.04 7.13 7.51 1tpyA1 TRP 239 HH2 0.52 -0.12 -0.34 -0.04 7.19 7.21 1tpyA1 ALA 240 H 0.19 0.65 -0.12 -0.55 8.40 8.57 1tpyA1 ALA 240 HA -0.03 -0.03 0.39 -0.75 4.34 3.92 1tpyA1 ALA 240 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 1tpyA1 GLU 241 H 0.10 0.74 -0.08 -0.55 8.60 8.81 1tpyA1 GLU 241 HA 0.08 -0.03 0.41 -0.75 4.29 3.99 1tpyA1 GLU 241 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 1tpyA1 GLU 241 HB3 0.09 0.10 0.18 -0.04 1.99 2.32 1tpyA1 GLU 241 HG2 0.08 0.02 -0.22 -0.04 2.34 2.18 1tpyA1 GLU 241 HG3 0.06 -0.06 0.03 -0.04 2.34 2.33 1tpyA1 ALA 242 H 0.18 0.59 -0.13 -0.55 8.40 8.49 1tpyA1 ALA 242 HA 0.20 -0.03 0.46 -0.75 4.34 4.22 1tpyA1 ALA 242 HB3 0.20 0.05 0.22 -0.04 1.41 1.84 1tpyA1 LEU 243 H 0.14 0.58 -0.09 -0.55 8.37 8.46 1tpyA1 LEU 243 HA 0.11 0.05 0.24 -0.75 4.35 3.99 1tpyA1 LEU 243 HB2 -0.18 0.01 0.04 -0.04 1.64 1.46 1tpyA1 LEU 243 HB3 -0.05 0.11 0.12 -0.04 1.64 1.78 1tpyA1 LEU 243 HG 0.09 -0.03 -0.27 -0.04 1.64 1.39 1tpyA1 LEU 243 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1tpyA1 LEU 243 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.55 1tpyA1 GLN 244 H 0.13 0.65 -0.14 -0.55 8.47 8.57 1tpyA1 GLN 244 HA 0.38 -0.06 0.37 -0.75 4.36 4.29 1tpyA1 GLN 244 HB2 0.11 0.05 0.11 -0.04 2.15 2.39 1tpyA1 GLN 244 HB3 0.11 0.13 0.14 -0.04 2.02 2.36 1tpyA1 GLN 244 HG2 0.10 -0.01 -0.09 -0.04 2.40 2.36 1tpyA1 GLN 244 HG3 0.21 -0.07 0.06 -0.04 2.39 2.55 1tpyA1 GLN 244 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 1tpyA1 GLN 244 HE22 0.11 -0.03 -0.01 -0.04 7.69 7.73 1tpyA1 GLU 245 H 0.15 0.66 -0.18 -0.55 8.60 8.68 1tpyA1 GLU 245 HA 0.01 -0.04 0.48 -0.75 4.29 3.98 1tpyA1 GLU 245 HB2 0.16 0.22 0.22 -0.04 2.09 2.65 1tpyA1 GLU 245 HB3 -0.07 -0.10 0.12 -0.04 1.99 1.90 1tpyA1 GLU 245 HG2 0.08 0.24 0.09 -0.04 2.34 2.70 1tpyA1 GLU 245 HG3 0.05 -0.08 0.03 -0.04 2.34 2.31 1tpyA1 HIS 246 H 0.24 0.48 -0.59 -0.55 8.41 7.99 1tpyA1 HIS 246 HA -0.01 0.08 0.88 -0.75 4.63 4.83 1tpyA1 HIS 246 HB2 0.01 0.14 0.14 -0.04 3.26 3.51 1tpyA1 HIS 246 HB3 -0.03 -0.22 0.22 -0.04 3.20 3.12 1tpyA1 HIS 246 HD2 -0.03 -0.11 0.03 -0.04 6.97 6.82 1tpyA1 HIS 246 HE1 0.02 -0.09 0.02 -0.04 7.75 7.66 1tpyA1 LYS 247 H 0.00 0.52 -0.28 -0.55 8.42 8.11 1tpyA1 LYS 247 HA -0.39 0.04 0.36 -0.75 4.32 3.58 1tpyA1 LYS 247 HB2 -0.20 0.16 0.20 -0.04 1.87 1.99 1tpyA1 LYS 247 HB3 -0.17 -0.04 0.15 -0.04 1.79 1.69 1tpyA1 LYS 247 HG2 -0.37 -0.04 -0.22 -0.04 1.46 0.80 1tpyA1 LYS 247 HG3 -1.36 -0.07 0.00 -0.04 1.46 -0.00 1tpyA1 LYS 247 HD2 -0.20 0.01 0.01 -0.04 1.69 1.48 1tpyA1 LYS 247 HD3 -0.13 0.04 0.02 -0.04 1.68 1.57 1tpyA1 LYS 247 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1tpyA1 LYS 247 HE3 -0.12 -0.00 -0.03 -0.04 2.99 2.80 1tpyA1 SER 248 H -0.10 0.19 -0.11 -0.55 8.46 7.89 1tpyA1 SER 248 HA -0.09 0.04 0.40 -0.75 4.49 4.08 1tpyA1 SER 248 HB2 -0.04 0.03 -0.00 -0.04 3.95 3.89 1tpyA1 SER 248 HB3 -0.06 0.02 0.08 -0.04 3.93 3.93 1tpyA1 GLU 249 H -0.01 0.15 -0.23 -0.55 8.60 7.97 1tpyA1 GLU 249 HA 0.02 0.03 0.39 -0.75 4.29 3.97 1tpyA1 GLU 249 HB2 0.11 0.17 0.14 -0.04 2.09 2.47 1tpyA1 GLU 249 HB3 0.05 -0.00 0.01 -0.04 1.99 2.01 1tpyA1 GLU 249 HG2 0.11 0.05 0.04 -0.04 2.34 2.50 1tpyA1 GLU 249 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1tpyA1 ALA 250 H 0.04 0.77 -0.11 -0.55 8.40 8.56 1tpyA1 ALA 250 HA 0.17 -0.00 0.37 -0.75 4.34 4.12 1tpyA1 ALA 250 HB3 0.26 0.04 0.07 -0.04 1.41 1.73 1tpyA1 ILE 251 H -0.01 0.60 -0.13 -0.55 8.25 8.16 1tpyA1 ILE 251 HA 0.06 -0.15 0.12 -0.75 4.18 3.46 1tpyA1 ILE 251 HB -0.04 0.15 0.10 -0.04 1.89 2.06 1tpyA1 ILE 251 HG12 0.00 -0.18 -0.17 -0.04 1.49 1.10 1tpyA1 ILE 251 HG13 -0.19 0.27 0.03 -0.04 1.21 1.28 1tpyA1 ILE 251 HG23 -0.00 -0.04 -0.14 -0.04 0.93 0.70 1tpyA1 ILE 251 HD13 -0.11 -0.02 -0.03 -0.04 0.88 0.68 1tpyA1 ALA 252 H 0.02 0.45 -0.29 -0.55 8.40 8.03 1tpyA1 ALA 252 HA 0.01 0.02 0.39 -0.75 4.34 4.01 1tpyA1 ALA 252 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1tpyA1 ILE 253 H 0.05 0.60 -0.04 -0.55 8.25 8.32 1tpyA1 ILE 253 HA 0.02 0.01 0.42 -0.75 4.18 3.87 1tpyA1 ILE 253 HB 0.14 0.05 0.07 -0.04 1.89 2.11 1tpyA1 ILE 253 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.41 1tpyA1 ILE 253 HG13 0.04 0.16 0.06 -0.04 1.21 1.43 1tpyA1 ILE 253 HG23 0.06 -0.05 -0.16 -0.04 0.93 0.74 1tpyA1 ILE 253 HD13 0.01 -0.06 -0.20 -0.04 0.88 0.59 1tpyA1 GLN 254 H 0.06 0.50 -0.29 -0.55 8.47 8.19 1tpyA1 GLN 254 HA -0.06 0.18 0.90 -0.75 4.36 4.63 1tpyA1 GLN 254 HB2 -0.08 0.08 0.18 -0.04 2.15 2.29 1tpyA1 GLN 254 HB3 -0.19 -0.12 0.13 -0.04 2.02 1.80 1tpyA1 GLN 254 HG2 -0.14 -0.05 -0.33 -0.04 2.40 1.84 1tpyA1 GLN 254 HG3 -0.90 -0.06 -0.06 -0.04 2.39 1.33 1tpyA1 GLN 254 HE21 -0.11 0.02 0.07 -0.04 6.97 6.91 1tpyA1 GLN 254 HE22 -0.09 0.05 -0.02 -0.04 7.69 7.58 1tpyA1 SER 255 H 0.02 0.21 0.22 -0.55 8.46 8.36 1tpyA1 SER 255 HA 0.02 0.34 0.58 -0.75 4.49 4.67 1tpyA1 SER 255 HB2 0.02 -0.09 0.21 -0.04 3.95 4.04 1tpyA1 SER 255 HB3 -0.01 0.35 -0.08 -0.04 3.93 4.15 1tpyA1 GLU 256 H 0.04 0.27 0.21 -0.55 8.60 8.57 1tpyA1 GLU 256 HA 0.13 0.11 0.48 -0.75 4.29 4.26 1tpyA1 GLU 256 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 1tpyA1 GLU 256 HB3 0.05 0.01 0.12 -0.04 1.99 2.14 1tpyA1 GLU 256 HG2 0.10 0.01 -0.09 -0.04 2.34 2.31 1tpyA1 GLU 256 HG3 0.14 -0.02 0.10 -0.04 2.34 2.51 1tpyA1 GLU 257 H 0.06 0.11 -0.12 -0.55 8.60 8.10 1tpyA1 GLU 257 HA 0.08 0.10 0.38 -0.75 4.29 4.10 1tpyA1 GLU 257 HB2 0.04 0.03 0.09 -0.04 2.09 2.20 1tpyA1 GLU 257 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 1tpyA1 GLU 257 HG2 0.04 0.04 -0.24 -0.04 2.34 2.14 1tpyA1 GLU 257 HG3 0.05 -0.00 0.02 -0.04 2.34 2.36 1tpyA1 VAL 258 H 0.04 0.08 -0.25 -0.55 8.24 7.56 1tpyA1 VAL 258 HA 0.06 0.11 0.44 -0.75 4.13 3.99 1tpyA1 VAL 258 HB -0.11 -0.03 0.12 -0.04 2.12 2.06 1tpyA1 VAL 258 HG13 -0.58 0.02 -0.11 -0.04 0.97 0.27 1tpyA1 VAL 258 HG23 -0.11 0.02 0.01 -0.04 0.95 0.83 1tpyA1 TYR 259 H 0.23 0.50 -0.17 -0.55 8.29 8.30 1tpyA1 TYR 259 HA 0.27 0.04 0.35 -0.75 4.56 4.47 1tpyA1 TYR 259 HB2 0.13 0.02 0.02 -0.04 3.06 3.19 1tpyA1 TYR 259 HB3 0.09 0.06 0.22 -0.04 2.98 3.30 1tpyA1 TYR 259 HD2 0.09 0.02 -0.05 -0.04 7.15 7.17 1tpyA1 TYR 259 HE2 0.05 0.08 -0.18 -0.04 6.85 6.76 1tpyA1 GLU 260 H 0.21 0.69 -0.06 -0.55 8.60 8.90 1tpyA1 GLU 260 HA -0.13 -0.01 0.39 -0.75 4.29 3.79 1tpyA1 GLU 260 HB2 0.10 0.10 0.12 -0.04 2.09 2.37 1tpyA1 GLU 260 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1tpyA1 GLU 260 HG2 0.28 0.15 0.11 -0.04 2.34 2.83 1tpyA1 GLU 260 HG3 0.13 -0.04 0.00 -0.04 2.34 2.39 1tpyA1 ARG 261 H 0.13 0.50 -0.27 -0.55 8.46 8.28 1tpyA1 ARG 261 HA 0.20 -0.01 0.42 -0.75 4.34 4.20 1tpyA1 ARG 261 HB2 0.14 0.04 0.13 -0.04 1.90 2.18 1tpyA1 ARG 261 HB3 0.21 0.10 0.22 -0.04 1.80 2.29 1tpyA1 ARG 261 HG2 -0.01 0.04 -0.13 -0.04 1.67 1.54 1tpyA1 ARG 261 HG3 0.25 -0.10 -0.02 -0.04 1.67 1.75 1tpyA1 ARG 261 HD2 -0.07 0.09 0.02 -0.04 3.22 3.21 1tpyA1 ARG 261 HD3 0.11 -0.07 0.01 -0.04 3.22 3.23 1tpyA1 TYR 262 H 0.37 0.65 -0.07 -0.55 8.29 8.69 1tpyA1 TYR 262 HA 0.34 0.02 0.51 -0.75 4.56 4.68 1tpyA1 TYR 262 HB2 0.18 0.17 0.15 -0.04 3.06 3.51 1tpyA1 TYR 262 HB3 -0.02 -0.05 -0.02 -0.04 2.98 2.84 1tpyA1 TYR 262 HD2 0.14 0.04 0.03 -0.04 7.15 7.31 1tpyA1 TYR 262 HE2 0.18 0.01 0.01 -0.04 6.85 7.01 1tpyA1 MET 263 H -0.08 0.59 -0.09 -0.55 8.47 8.35 1tpyA1 MET 263 HA -0.10 0.01 0.46 -0.75 4.52 4.13 1tpyA1 MET 263 HB2 -0.22 0.07 0.13 -0.04 2.15 2.09 1tpyA1 MET 263 HB3 -0.12 -0.05 0.01 -0.04 2.03 1.82 1tpyA1 MET 263 HG2 -0.95 0.22 -0.01 -0.04 2.63 1.85 1tpyA1 MET 263 HG3 -0.68 -0.04 -0.05 -0.04 2.56 1.75 1tpyA1 MET 263 HE3 0.00 0.01 0.00 -0.04 2.10 2.08 1tpyA1 LYS 264 H 0.06 0.64 -0.22 -0.55 8.42 8.35 1tpyA1 LYS 264 HA 0.07 -0.02 0.41 -0.75 4.32 4.02 1tpyA1 LYS 264 HB2 -0.02 0.03 0.12 -0.04 1.87 1.95 1tpyA1 LYS 264 HB3 0.06 0.21 0.18 -0.04 1.79 2.20 1tpyA1 LYS 264 HG2 -0.28 -0.03 -0.20 -0.04 1.46 0.91 1tpyA1 LYS 264 HG3 -0.06 -0.07 0.03 -0.04 1.46 1.32 1tpyA1 LYS 264 HD2 -0.26 -0.02 -0.02 -0.04 1.69 1.35 1tpyA1 LYS 264 HD3 -0.88 0.05 -0.02 -0.04 1.68 0.78 1tpyA1 LYS 264 HE2 -1.42 -0.01 -0.04 -0.04 2.99 1.47 1tpyA1 LYS 264 HE3 -0.27 -0.04 -0.03 -0.04 2.99 2.61 1tpyA1 TYR 265 H 0.35 0.49 -0.19 -0.55 8.29 8.38 1tpyA1 TYR 265 HA 0.58 -0.01 0.47 -0.75 4.56 4.85 1tpyA1 TYR 265 HB2 0.03 -0.04 0.05 -0.04 3.06 3.06 1tpyA1 TYR 265 HB3 0.00 0.18 0.20 -0.04 2.98 3.32 1tpyA1 TYR 265 HD2 -0.16 -0.05 -0.03 -0.04 7.15 6.87 1tpyA1 TYR 265 HE2 0.40 -0.03 -0.07 -0.04 6.85 7.11 1tpyA1 LEU 266 H -0.14 0.87 0.02 -0.55 8.37 8.57 1tpyA1 LEU 266 HA -0.29 -0.02 0.37 -0.75 4.35 3.67 1tpyA1 LEU 266 HB2 -0.10 0.04 0.17 -0.04 1.64 1.70 1tpyA1 LEU 266 HB3 -0.02 -0.00 0.03 -0.04 1.64 1.61 1tpyA1 LEU 266 HG -0.44 0.24 0.08 -0.04 1.64 1.48 1tpyA1 LEU 266 HD13 -0.48 -0.03 -0.24 -0.04 0.93 0.14 1tpyA1 LEU 266 HD23 -0.31 -0.03 -0.05 -0.04 0.89 0.45 1tpyA1 THR 267 H 0.04 0.65 -0.05 -0.55 8.28 8.37 1tpyA1 THR 267 HA 0.04 0.02 0.42 -0.75 4.39 4.12 1tpyA1 THR 267 HB 0.01 -0.06 0.01 -0.04 4.32 4.24 1tpyA1 THR 267 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 1tpyA1 GLY 268 H 0.19 0.51 -0.29 -0.55 8.43 8.29 1tpyA1 GLY 268 HA2 -0.11 -0.01 0.42 -0.51 4.01 3.80 1tpyA1 GLY 268 HA3 -0.50 0.14 0.34 -0.51 4.01 3.48 1tpyA1 CYS 269 H 0.39 0.67 -0.10 -0.55 8.50 8.91 1tpyA1 CYS 269 HA 0.33 -0.03 0.42 -0.75 4.58 4.54 1tpyA1 CYS 269 HB2 0.33 0.16 0.11 -0.04 2.97 3.53 1tpyA1 CYS 269 HB3 0.42 -0.10 -0.01 -0.04 2.97 3.23 1tpyA1 ALA 270 H 0.16 0.49 -0.29 -0.55 8.40 8.21 1tpyA1 ALA 270 HA 0.19 -0.05 0.41 -0.75 4.34 4.13 1tpyA1 ALA 270 HB3 0.06 0.06 0.08 -0.04 1.41 1.58 1tpyA1 LYS 271 H 0.07 0.46 -0.35 -0.55 8.42 8.05 1tpyA1 LYS 271 HA 0.02 0.03 0.50 -0.75 4.32 4.12 1tpyA1 LYS 271 HB2 -0.10 0.03 0.12 -0.04 1.87 1.88 1tpyA1 LYS 271 HB3 0.04 0.22 0.20 -0.04 1.79 2.20 1tpyA1 LYS 271 HG2 0.02 -0.05 -0.19 -0.04 1.46 1.20 1tpyA1 LYS 271 HG3 -0.12 -0.02 0.05 -0.04 1.46 1.34 1tpyA1 LYS 271 HD2 -0.53 0.01 0.00 -0.04 1.69 1.14 1tpyA1 LYS 271 HD3 -1.20 0.00 -0.01 -0.04 1.68 0.44 1tpyA1 LYS 271 HE2 -0.41 -0.04 -0.03 -0.04 2.99 2.47 1tpyA1 LYS 271 HE3 -0.27 0.02 -0.01 -0.04 2.99 2.69 1tpyA1 LEU 272 H 0.17 0.42 -0.06 -0.55 8.37 8.35 1tpyA1 LEU 272 HA 0.31 -0.02 0.42 -0.75 4.35 4.31 1tpyA1 LEU 272 HB2 -0.02 0.20 0.20 -0.04 1.64 1.97 1tpyA1 LEU 272 HB3 -0.08 -0.10 0.02 -0.04 1.64 1.44 1tpyA1 LEU 272 HG 0.15 0.21 0.04 -0.04 1.64 2.00 1tpyA1 LEU 272 HD13 0.22 -0.01 -0.04 -0.04 0.93 1.06 1tpyA1 LEU 272 HD23 0.14 -0.02 0.00 -0.04 0.89 0.97 1tpyA1 PHE 273 H 0.23 0.51 -0.15 -0.55 8.34 8.37 1tpyA1 PHE 273 HA 0.06 0.16 0.49 -0.75 4.62 4.57 1tpyA1 PHE 273 HB2 0.05 0.04 0.05 -0.04 3.15 3.25 1tpyA1 PHE 273 HB3 0.07 0.04 0.00 -0.04 3.06 3.13 1tpyA1 PHE 273 HD2 0.05 0.16 -0.11 -0.04 7.28 7.34 1tpyA1 PHE 273 HE2 -0.04 0.01 -0.29 -0.04 7.38 7.01 1tpyA1 PHE 273 HZ -0.14 -0.03 -0.08 -0.04 7.32 7.03 1tpyA1 ARG 274 H 0.15 0.44 -0.15 -0.55 8.46 8.35 1tpyA1 ARG 274 HA 0.04 -0.01 0.42 -0.75 4.34 4.04 1tpyA1 ARG 274 HB2 0.04 0.10 0.20 -0.04 1.90 2.20 1tpyA1 ARG 274 HB3 0.02 0.00 0.21 -0.04 1.80 1.99 1tpyA1 ARG 274 HG2 -0.02 0.03 -0.10 -0.04 1.67 1.54 1tpyA1 ARG 274 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 1tpyA1 ARG 274 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1tpyA1 ARG 274 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1tpyA1 VAL 275 H 0.02 0.71 -0.02 -0.55 8.24 8.41 1tpyA1 VAL 275 HA -0.09 0.04 0.49 -0.75 4.13 3.82 1tpyA1 VAL 275 HB -0.06 -0.07 0.15 -0.04 2.12 2.10 1tpyA1 VAL 275 HG13 -0.41 -0.01 -0.07 -0.04 0.97 0.44 1tpyA1 VAL 275 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1tpyA1 GLY 276 H -0.06 0.37 -0.11 -0.55 8.43 8.08 1tpyA1 GLY 276 HA2 -0.07 0.10 0.29 -0.51 4.01 3.82 1tpyA1 GLY 276 HA3 -0.18 0.19 0.86 -0.51 4.01 4.37 1tpyA1 TYR 277 H -0.07 0.26 0.20 -0.55 8.29 8.14 1tpyA1 TYR 277 HA -0.01 0.06 0.42 -0.75 4.56 4.27 1tpyA1 TYR 277 HB2 -0.02 -0.03 0.17 -0.04 3.06 3.13 1tpyA1 TYR 277 HB3 -0.01 -0.05 0.02 -0.04 2.98 2.89 1tpyA1 TYR 277 HD2 0.08 -0.01 0.02 -0.04 7.15 7.19 1tpyA1 TYR 277 HE2 0.11 0.03 -0.15 -0.04 6.85 6.79 1tpyA1 ILE 278 H -0.13 0.25 -0.20 -0.55 8.25 7.62 1tpyA1 ILE 278 HA -0.07 0.12 0.97 -0.75 4.18 4.44 1tpyA1 ILE 278 HB -1.13 -0.06 -0.13 -0.04 1.89 0.53 1tpyA1 ILE 278 HG12 -0.11 -0.11 -0.25 -0.04 1.49 0.99 1tpyA1 ILE 278 HG13 -0.22 0.00 -0.08 -0.04 1.21 0.87 1tpyA1 ILE 278 HG23 -0.23 0.04 -0.02 -0.04 0.93 0.68 1tpyA1 ILE 278 HD13 -0.03 0.05 -0.10 -0.04 0.88 0.76 1tpyA1 ASP 279 H 0.04 0.75 0.38 -0.55 8.40 9.02 1tpyA1 ASP 279 HA 0.24 0.14 0.79 -0.75 4.63 5.04 1tpyA1 ASP 279 HB2 0.05 0.09 -0.14 -0.04 2.71 2.67 1tpyA1 ASP 279 HB3 0.09 -0.01 -0.04 -0.04 2.70 2.69 1tpyA1 VAL 280 H 0.16 0.22 0.20 -0.55 8.24 8.27 1tpyA1 VAL 280 HA 0.19 0.13 0.82 -0.75 4.13 4.52 1tpyA1 VAL 280 HB 0.51 0.06 -0.15 -0.04 2.12 2.50 1tpyA1 VAL 280 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 1tpyA1 VAL 280 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.72 1tpyA1 ASN 281 H -0.03 0.76 0.31 -0.55 8.53 9.03 1tpyA1 ASN 281 HA -0.24 0.30 1.16 -0.75 4.76 5.23 1tpyA1 ASN 281 HB2 -0.23 0.00 -0.05 -0.04 2.88 2.57 1tpyA1 ASN 281 HB3 -0.81 0.05 -0.14 -0.04 2.79 1.85 1tpyA1 ASN 281 HD21 -0.00 0.02 -0.19 -0.04 7.03 6.82 1tpyA1 ASN 281 HD22 0.04 -0.01 -0.27 -0.04 7.74 7.45 1tpyA1 GLN 282 H -0.33 0.68 0.34 -0.55 8.47 8.61 1tpyA1 GLN 282 HA -0.10 0.15 0.97 -0.75 4.36 4.62 1tpyA1 GLN 282 HB2 -0.18 0.00 0.16 -0.04 2.15 2.09 1tpyA1 GLN 282 HB3 -0.09 0.08 -0.08 -0.04 2.02 1.89 1tpyA1 GLN 282 HG2 -0.11 -0.05 -0.08 -0.04 2.40 2.12 1tpyA1 GLN 282 HG3 -0.28 -0.04 -0.17 -0.04 2.39 1.86 1tpyA1 GLN 282 HE21 0.01 0.09 -0.08 -0.04 6.97 6.94 1tpyA1 GLN 282 HE22 0.37 -0.07 -0.11 -0.04 7.69 7.84 1tpyA1 PHE 283 H 0.19 0.85 0.27 -0.55 8.34 9.10 1tpyA1 PHE 283 HA -0.07 0.24 1.08 -0.75 4.62 5.12 1tpyA1 PHE 283 HB2 -0.11 -0.01 0.22 -0.04 3.15 3.20 1tpyA1 PHE 283 HB3 -0.10 0.03 -0.06 -0.04 3.06 2.90 1tpyA1 PHE 283 HD2 -0.11 0.18 -0.05 -0.04 7.28 7.26 1tpyA1 PHE 283 HE2 -0.08 -0.00 -0.10 -0.04 7.38 7.16 1tpyA1 PHE 283 HZ -0.05 -0.09 -0.09 -0.04 7.32 7.05 1tpyA1 THR 284 H 0.02 0.77 0.32 -0.55 8.28 8.85 1tpyA1 THR 284 HA 0.02 0.17 0.82 -0.75 4.39 4.65 1tpyA1 THR 284 HB 0.01 -0.13 0.23 -0.04 4.32 4.38 1tpyA1 THR 284 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1tpyA1 LEU 285 H 0.02 0.83 0.39 -0.55 8.37 9.06 1tpyA1 LEU 285 HA 0.06 0.22 0.93 -0.75 4.35 4.82 1tpyA1 LEU 285 HB2 -0.21 0.01 0.16 -0.04 1.64 1.56 1tpyA1 LEU 285 HB3 -0.16 0.02 -0.11 -0.04 1.64 1.35 1tpyA1 LEU 285 HG -0.02 -0.04 -0.37 -0.04 1.64 1.16 1tpyA1 LEU 285 HD13 -0.30 -0.02 -0.09 -0.04 0.93 0.48 1tpyA1 LEU 285 HD23 -0.09 0.01 -0.28 -0.04 0.89 0.49 1tpyA1 ALA 286 H 0.13 0.58 0.38 -0.55 8.40 8.94 1tpyA1 ALA 286 HA 0.12 0.27 1.07 -0.75 4.34 5.05 1tpyA1 ALA 286 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1tpyA1 LYS 287 H 0.02 0.62 0.12 -0.55 8.42 8.63 1tpyA1 LYS 287 HA -0.23 0.10 0.27 -0.75 4.32 3.71 1tpyA1 LYS 287 HB2 -0.14 0.04 0.03 -0.04 1.87 1.75 1tpyA1 LYS 287 HB3 -0.30 0.04 0.08 -0.04 1.79 1.57 1tpyA1 LYS 287 HG2 -0.89 -0.07 -0.12 -0.04 1.46 0.33 1tpyA1 LYS 287 HG3 -0.16 -0.05 -0.14 -0.04 1.46 1.07 1tpyA1 LYS 287 HD2 -0.38 -0.01 -0.04 -0.04 1.69 1.21 1tpyA1 LYS 287 HD3 -0.23 0.24 -0.08 -0.04 1.68 1.57 1tpyA1 LYS 287 HE2 -0.49 -0.08 0.01 -0.04 2.99 2.40 1tpyA1 LYS 287 HE3 -1.79 -0.09 -0.00 -0.04 2.99 1.07