============================================================================= 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. TYR 6 0.840 35.329 80.774 52.077 -99.200 -91.000 TYR 17 0.840 47.293 84.323 43.897 -99.200 -91.000 TYR 23 0.840 54.010 74.987 39.603 -99.200 -91.000 TYR 47 0.840 37.513 85.949 28.742 -99.200 -91.000 TYR 56 0.840 35.299 79.448 28.474 -99.200 -91.000 HIS 58 0.900 32.935 73.223 29.555 -99.200 -91.000 TYR 61 0.840 36.722 70.847 39.180 -99.200 -91.000 HIS 62 0.900 35.222 63.279 34.941 -99.200 -91.000 PHE 70 1.000 26.133 64.489 52.880 -99.200 -91.000 HIS 82 0.900 30.110 69.819 32.403 -99.200 -91.000 TRP 86 1.040 33.985 83.824 30.948 -99.200 -91.000 TRP6 86 1.020 32.345 82.415 31.893 -99.200 -91.000 TYR 89 0.840 46.080 87.881 39.017 -99.200 -91.000 TYR 91 0.840 35.895 89.687 38.677 -99.200 -91.000 TYR 100 0.840 18.549 64.782 38.374 -99.200 -91.000 PHE 104 1.000 26.132 72.215 42.225 -99.200 -91.000 TRP 111 1.040 37.244 92.587 42.484 -99.200 -91.000 TRP6 111 1.020 38.405 93.501 40.653 -99.200 -91.000 HIS 112 0.900 43.308 86.993 42.504 -99.200 -91.000 HIS 123 0.900 34.247 89.893 44.877 -99.200 -91.000 TRP 130 1.040 28.986 93.689 52.999 -99.200 -91.000 TRP6 130 1.020 30.560 92.137 52.187 -99.200 -91.000 HIS 132 0.900 21.059 88.212 55.599 -99.200 -91.000 TYR 137 0.840 39.984 88.435 57.496 -99.200 -91.000 TYR 151 0.840 51.472 69.264 59.006 -99.200 -91.000 PHE 160 1.000 59.195 76.807 50.687 -99.200 -91.000 TRP 174 1.040 51.996 84.688 58.464 -99.200 -91.000 TRP6 174 1.020 51.583 85.587 56.346 -99.200 -91.000 TYR 186 0.840 51.671 94.000 52.129 -99.200 -91.000 TYR 189 0.840 39.800 91.735 49.622 -99.200 -91.000 PHE 196 1.000 22.182 69.943 46.383 -99.200 -91.000 TRP 198 1.040 17.636 66.809 46.605 -99.200 -91.000 TRP6 198 1.020 18.747 65.866 44.770 -99.200 -91.000 TRP 199 1.040 11.365 68.636 51.600 -99.200 -91.000 TRP6 199 1.020 11.581 66.800 53.057 -99.200 -91.000 PHE 208 1.000 30.399 68.039 51.401 -99.200 -91.000 HIS 210 0.900 29.823 78.610 51.448 -99.200 -91.000 PHE 217 1.000 38.479 79.152 48.168 -99.200 -91.000 PHE 220 1.000 45.477 77.009 44.517 -99.200 -91.000 HIS 221 0.900 45.057 80.523 48.223 -99.200 -91.000 PHE 225 1.000 55.301 80.828 51.727 -99.200 -91.000 TRP 227 1.040 54.056 73.135 45.631 -99.200 -91.000 TRP6 227 1.020 51.950 72.619 44.782 -99.200 -91.000 TRP 231 1.040 54.685 79.391 42.398 -99.200 -91.000 TRP6 231 1.020 54.403 81.708 42.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uw5B1 VAL 2 HA 0.07 -0.03 0.32 -0.75 4.13 3.73 1uw5B1 VAL 2 HB 0.04 -0.06 0.03 -0.04 2.12 2.09 1uw5B1 VAL 2 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 1uw5B1 VAL 2 HG23 0.05 0.02 -0.08 -0.04 0.95 0.90 1uw5B1 LEU 3 H 0.11 0.60 0.33 -0.55 8.37 8.86 1uw5B1 LEU 3 HA 0.03 0.22 1.11 -0.75 4.35 4.96 1uw5B1 LEU 3 HB2 0.06 -0.03 -0.01 -0.04 1.64 1.63 1uw5B1 LEU 3 HB3 0.20 -0.04 0.15 -0.04 1.64 1.91 1uw5B1 LEU 3 HG -0.16 0.02 -0.21 -0.04 1.64 1.25 1uw5B1 LEU 3 HD13 -0.06 -0.01 0.09 -0.04 0.93 0.91 1uw5B1 LEU 3 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1uw5B1 LEU 4 H -0.01 0.27 0.23 -0.55 8.37 8.32 1uw5B1 LEU 4 HA 0.14 0.40 1.28 -0.75 4.35 5.41 1uw5B1 LEU 4 HB2 0.04 0.02 -0.00 -0.04 1.64 1.66 1uw5B1 LEU 4 HB3 0.03 -0.05 -0.17 -0.04 1.64 1.41 1uw5B1 LEU 4 HG 0.09 0.06 -0.19 -0.04 1.64 1.56 1uw5B1 LEU 4 HD13 0.07 0.02 -0.30 -0.04 0.93 0.67 1uw5B1 LEU 4 HD23 0.10 -0.02 -0.18 -0.04 0.89 0.75 1uw5B1 LYS 5 H 0.13 0.63 0.42 -0.55 8.42 9.04 1uw5B1 LYS 5 HA -0.21 0.23 1.05 -0.75 4.32 4.64 1uw5B1 LYS 5 HB2 -0.19 -0.02 0.09 -0.04 1.87 1.71 1uw5B1 LYS 5 HB3 -0.67 0.01 -0.05 -0.04 1.79 1.03 1uw5B1 LYS 5 HG2 -0.33 0.03 0.04 -0.04 1.46 1.17 1uw5B1 LYS 5 HG3 -0.39 0.01 -0.27 -0.04 1.46 0.78 1uw5B1 LYS 5 HD2 -0.93 -0.02 -0.07 -0.04 1.69 0.62 1uw5B1 LYS 5 HD3 -0.22 0.01 -0.08 -0.04 1.68 1.34 1uw5B1 LYS 5 HE2 -0.38 -0.02 -0.08 -0.04 2.99 2.47 1uw5B1 LYS 5 HE3 -0.15 -0.01 -0.07 -0.04 2.99 2.73 1uw5B1 GLU 6 H -0.19 0.53 0.21 -0.55 8.60 8.61 1uw5B1 GLU 6 HA 0.10 0.23 1.03 -0.75 4.29 4.89 1uw5B1 GLU 6 HB2 0.22 -0.03 -0.05 -0.04 2.09 2.19 1uw5B1 GLU 6 HB3 0.06 -0.04 0.12 -0.04 1.99 2.08 1uw5B1 GLU 6 HG2 0.15 -0.01 -0.39 -0.04 2.34 2.06 1uw5B1 GLU 6 HG3 0.28 0.04 -0.43 -0.04 2.34 2.20 1uw5B1 TYR 7 H 0.37 0.71 0.29 -0.55 8.29 9.11 1uw5B1 TYR 7 HA 0.01 0.24 1.05 -0.75 4.56 5.11 1uw5B1 TYR 7 HB2 0.39 -0.01 0.21 -0.04 3.06 3.60 1uw5B1 TYR 7 HB3 0.27 0.01 0.01 -0.04 2.98 3.23 1uw5B1 TYR 7 HD2 0.20 0.12 0.02 -0.04 7.15 7.45 1uw5B1 TYR 7 HE2 0.10 0.01 -0.03 -0.04 6.85 6.89 1uw5B1 ARG 8 H -0.15 0.67 0.33 -0.55 8.46 8.76 1uw5B1 ARG 8 HA -0.19 0.28 0.97 -0.75 4.34 4.65 1uw5B1 ARG 8 HB2 -0.79 -0.02 0.13 -0.04 1.90 1.18 1uw5B1 ARG 8 HB3 -0.34 -0.02 -0.01 -0.04 1.80 1.38 1uw5B1 ARG 8 HG2 -0.35 -0.02 -0.12 -0.04 1.67 1.14 1uw5B1 ARG 8 HG3 -0.25 -0.01 -0.28 -0.04 1.67 1.09 1uw5B1 ARG 8 HD2 -0.86 -0.03 -0.09 -0.04 3.22 2.19 1uw5B1 ARG 8 HD3 -0.27 0.12 -0.02 -0.04 3.22 3.00 1uw5B1 VAL 9 H -0.12 0.68 0.31 -0.55 8.24 8.57 1uw5B1 VAL 9 HA 0.00 0.23 1.03 -0.75 4.13 4.64 1uw5B1 VAL 9 HB -0.32 -0.09 0.22 -0.04 2.12 1.89 1uw5B1 VAL 9 HG13 -0.38 0.03 -0.08 -0.04 0.97 0.49 1uw5B1 VAL 9 HG23 -0.18 0.04 -0.05 -0.04 0.95 0.71 1uw5B1 ILE 10 H 0.11 0.27 0.19 -0.55 8.25 8.27 1uw5B1 ILE 10 HA 0.08 0.13 0.73 -0.75 4.18 4.36 1uw5B1 ILE 10 HB 0.16 -0.04 0.13 -0.04 1.89 2.10 1uw5B1 ILE 10 HG12 0.04 -0.04 -0.23 -0.04 1.49 1.22 1uw5B1 ILE 10 HG13 0.14 0.04 -0.04 -0.04 1.21 1.30 1uw5B1 ILE 10 HG23 0.00 0.02 -0.06 -0.04 0.93 0.85 1uw5B1 ILE 10 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 1uw5B1 LEU 11 H 0.22 0.30 0.31 -0.55 8.37 8.64 1uw5B1 LEU 11 HA 0.27 0.19 0.89 -0.75 4.35 4.95 1uw5B1 LEU 11 HB2 0.20 0.04 0.02 -0.04 1.64 1.86 1uw5B1 LEU 11 HB3 0.31 -0.03 -0.09 -0.04 1.64 1.78 1uw5B1 LEU 11 HG 0.10 -0.01 -0.84 -0.04 1.64 0.86 1uw5B1 LEU 11 HD13 0.25 -0.00 -0.13 -0.04 0.93 1.01 1uw5B1 LEU 11 HD23 0.20 0.00 -0.04 -0.04 0.89 1.01 1uw5B1 PRO 12 HA 0.43 0.28 0.51 -0.51 4.44 5.15 1uw5B1 PRO 12 HB2 0.33 0.03 0.21 -0.04 2.28 2.81 1uw5B1 PRO 12 HB3 0.42 -0.01 0.08 -0.04 2.02 2.47 1uw5B1 PRO 12 HG2 0.43 0.02 -0.11 -0.04 2.03 2.34 1uw5B1 PRO 12 HG3 -0.36 0.01 0.02 -0.04 2.03 1.66 1uw5B1 PRO 12 HD2 0.17 0.10 0.08 -0.04 3.68 3.99 1uw5B1 PRO 12 HD3 -0.15 0.12 0.15 -0.04 3.65 3.73 1uw5B1 VAL 13 H 0.32 0.37 -0.70 -0.55 8.24 7.68 1uw5B1 VAL 13 HA 0.25 0.17 0.63 -0.75 4.13 4.43 1uw5B1 VAL 13 HB 0.39 -0.08 0.04 -0.04 2.12 2.43 1uw5B1 VAL 13 HG13 0.44 0.03 -0.33 -0.04 0.97 1.07 1uw5B1 VAL 13 HG23 0.47 0.02 -0.30 -0.04 0.95 1.09 1uw5B1 SER 14 H 0.20 0.13 0.12 -0.55 8.46 8.37 1uw5B1 SER 14 HA 0.11 0.23 0.51 -0.75 4.49 4.58 1uw5B1 SER 14 HB2 0.09 0.12 0.15 -0.04 3.95 4.27 1uw5B1 SER 14 HB3 0.10 0.14 0.17 -0.04 3.93 4.30 1uw5B1 VAL 15 H 0.14 0.28 0.14 -0.55 8.24 8.25 1uw5B1 VAL 15 HA 0.29 0.12 0.30 -0.75 4.13 4.08 1uw5B1 VAL 15 HB 0.16 -0.03 0.08 -0.04 2.12 2.29 1uw5B1 VAL 15 HG13 0.33 0.01 -0.08 -0.04 0.97 1.19 1uw5B1 VAL 15 HG23 0.16 0.04 -0.19 -0.04 0.95 0.92 1uw5B1 ASP 16 H 0.17 -0.07 -0.61 -0.55 8.40 7.34 1uw5B1 ASP 16 HA 0.12 0.24 0.58 -0.75 4.63 4.81 1uw5B1 ASP 16 HB2 0.10 -0.06 0.04 -0.04 2.71 2.75 1uw5B1 ASP 16 HB3 0.08 0.07 -0.10 -0.04 2.70 2.71 1uw5B1 GLU 17 H 0.20 0.03 -0.01 -0.55 8.60 8.28 1uw5B1 GLU 17 HA 0.25 0.18 0.61 -0.75 4.29 4.58 1uw5B1 GLU 17 HB2 0.39 -0.01 0.12 -0.04 2.09 2.55 1uw5B1 GLU 17 HB3 0.45 0.08 0.09 -0.04 1.99 2.57 1uw5B1 GLU 17 HG2 0.12 0.14 0.07 -0.04 2.34 2.63 1uw5B1 GLU 17 HG3 0.15 -0.14 0.10 -0.04 2.34 2.41 1uw5B1 TYR 18 H 0.33 0.55 -0.19 -0.55 8.29 8.43 1uw5B1 TYR 18 HA -0.09 -0.02 0.08 -0.75 4.56 3.77 1uw5B1 TYR 18 HB2 0.19 0.09 -0.15 -0.04 3.06 3.15 1uw5B1 TYR 18 HB3 0.22 0.12 -0.11 -0.04 2.98 3.16 1uw5B1 TYR 18 HD2 0.19 0.02 -0.26 -0.04 7.15 7.07 1uw5B1 TYR 18 HE2 0.20 0.02 -0.13 -0.04 6.85 6.89 1uw5B1 GLN 19 H -0.13 0.24 -0.55 -0.55 8.47 7.49 1uw5B1 GLN 19 HA -0.83 0.00 0.32 -0.75 4.36 3.11 1uw5B1 GLN 19 HB2 -0.63 0.10 0.08 -0.04 2.15 1.65 1uw5B1 GLN 19 HB3 -0.31 0.05 -0.07 -0.04 2.02 1.65 1uw5B1 GLN 19 HG2 -0.57 -0.04 -0.00 -0.04 2.40 1.75 1uw5B1 GLN 19 HG3 -1.99 -0.03 0.00 -0.04 2.39 0.33 1uw5B1 GLN 19 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1uw5B1 GLN 19 HE22 -0.03 -0.06 -0.01 -0.04 7.69 7.54 1uw5B1 VAL 20 H -0.14 0.42 -0.23 -0.55 8.24 7.74 1uw5B1 VAL 20 HA -0.11 0.04 0.53 -0.75 4.13 3.84 1uw5B1 VAL 20 HB 0.13 0.13 0.19 -0.04 2.12 2.53 1uw5B1 VAL 20 HG13 0.19 -0.00 -0.11 -0.04 0.97 1.01 1uw5B1 VAL 20 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1uw5B1 GLY 21 H -0.63 0.52 -0.05 -0.55 8.43 7.73 1uw5B1 GLY 21 HA2 -2.36 0.03 0.26 -0.51 4.01 1.43 1uw5B1 GLY 21 HA3 -2.65 0.02 0.18 -0.51 4.01 1.05 1uw5B1 GLN 22 H -0.88 0.72 -0.17 -0.55 8.47 7.59 1uw5B1 GLN 22 HA -0.28 -0.01 0.32 -0.75 4.36 3.63 1uw5B1 GLN 22 HB2 -0.29 -0.06 -0.02 -0.04 2.15 1.74 1uw5B1 GLN 22 HB3 -0.76 0.29 0.05 -0.04 2.02 1.55 1uw5B1 GLN 22 HG2 -0.09 0.09 -0.10 -0.04 2.40 2.25 1uw5B1 GLN 22 HG3 -0.04 -0.02 -0.67 -0.04 2.39 1.62 1uw5B1 GLN 22 HE21 0.14 -0.04 -0.15 -0.04 6.97 6.89 1uw5B1 GLN 22 HE22 0.11 0.02 -0.14 -0.04 7.69 7.64 1uw5B1 LEU 23 H -0.22 0.39 -0.37 -0.55 8.37 7.63 1uw5B1 LEU 23 HA -0.03 -0.01 0.20 -0.75 4.35 3.74 1uw5B1 LEU 23 HB2 -0.09 0.16 0.18 -0.04 1.64 1.85 1uw5B1 LEU 23 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 1uw5B1 LEU 23 HG -0.04 -0.05 -0.02 -0.04 1.64 1.48 1uw5B1 LEU 23 HD13 -0.04 0.03 -0.01 -0.04 0.93 0.87 1uw5B1 LEU 23 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 1uw5B1 TYR 24 H -0.07 0.51 -0.27 -0.55 8.29 7.91 1uw5B1 TYR 24 HA -0.06 0.07 0.49 -0.75 4.56 4.31 1uw5B1 TYR 24 HB2 -0.02 -0.01 0.02 -0.04 3.06 3.01 1uw5B1 TYR 24 HB3 -0.24 0.15 0.11 -0.04 2.98 2.96 1uw5B1 TYR 24 HD2 0.02 0.03 -0.19 -0.04 7.15 6.97 1uw5B1 TYR 24 HE2 -0.30 0.02 -0.10 -0.04 6.85 6.42 1uw5B1 SER 25 H -0.02 0.65 -0.04 -0.55 8.46 8.50 1uw5B1 SER 25 HA 0.21 0.01 0.38 -0.75 4.49 4.33 1uw5B1 SER 25 HB2 -0.44 0.01 -0.07 -0.04 3.95 3.40 1uw5B1 SER 25 HB3 0.21 -0.04 -0.02 -0.04 3.93 4.04 1uw5B1 VAL 26 H 0.15 0.76 -0.11 -0.55 8.24 8.49 1uw5B1 VAL 26 HA 0.27 -0.00 0.42 -0.75 4.13 4.06 1uw5B1 VAL 26 HB 0.03 0.12 0.02 -0.04 2.12 2.24 1uw5B1 VAL 26 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.72 1uw5B1 VAL 26 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1uw5B1 ALA 27 H -0.05 0.32 -0.52 -0.55 8.40 7.60 1uw5B1 ALA 27 HA -0.05 -0.00 0.26 -0.75 4.34 3.79 1uw5B1 ALA 27 HB3 -0.17 0.07 0.11 -0.04 1.41 1.38 1uw5B1 GLU 28 H -0.30 0.52 0.02 -0.55 8.60 8.29 1uw5B1 GLU 28 HA -0.27 0.02 0.40 -0.75 4.29 3.68 1uw5B1 GLU 28 HB2 -0.53 0.08 0.13 -0.04 2.09 1.72 1uw5B1 GLU 28 HB3 -0.45 0.01 -0.03 -0.04 1.99 1.47 1uw5B1 GLU 28 HG2 -1.10 -0.00 -0.05 -0.04 2.34 1.15 1uw5B1 GLU 28 HG3 -0.95 -0.01 -0.04 -0.04 2.34 1.30 1uw5B1 ALA 29 H 0.18 0.68 -0.12 -0.55 8.40 8.59 1uw5B1 ALA 29 HA 0.20 -0.01 0.29 -0.75 4.34 4.06 1uw5B1 ALA 29 HB3 0.25 -0.00 0.02 -0.04 1.41 1.64 1uw5B1 SER 30 H 0.05 0.66 -0.24 -0.55 8.46 8.38 1uw5B1 SER 30 HA 0.05 -0.05 0.40 -0.75 4.49 4.13 1uw5B1 SER 30 HB2 -0.00 0.17 0.18 -0.04 3.95 4.26 1uw5B1 SER 30 HB3 0.02 -0.08 0.00 -0.04 3.93 3.84 1uw5B1 LYS 31 H -0.02 0.54 -0.12 -0.55 8.42 8.27 1uw5B1 LYS 31 HA -0.02 0.03 0.47 -0.75 4.32 4.05 1uw5B1 LYS 31 HB2 -0.07 0.19 0.21 -0.04 1.87 2.16 1uw5B1 LYS 31 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.65 1uw5B1 LYS 31 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1uw5B1 LYS 31 HG3 -0.07 0.06 0.06 -0.04 1.46 1.48 1uw5B1 LYS 31 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.52 1uw5B1 LYS 31 HD3 -0.08 -0.06 -0.04 -0.04 1.68 1.46 1uw5B1 LYS 31 HE2 -0.14 0.09 -0.16 -0.04 2.99 2.74 1uw5B1 LYS 31 HE3 -0.19 -0.03 -0.08 -0.04 2.99 2.64 1uw5B1 ASN 32 H 0.03 0.34 -0.33 -0.55 8.53 8.02 1uw5B1 ASN 32 HA 0.02 0.02 0.26 -0.75 4.76 4.31 1uw5B1 ASN 32 HB2 0.10 0.07 0.12 -0.04 2.88 3.13 1uw5B1 ASN 32 HB3 0.07 -0.09 0.04 -0.04 2.79 2.78 1uw5B1 ASN 32 HD21 0.25 -0.06 -0.10 -0.04 7.03 7.08 1uw5B1 ASN 32 HD22 0.28 -0.03 -0.09 -0.04 7.74 7.85 1uw5B1 GLU 33 H 0.02 0.33 -0.56 -0.55 8.60 7.85 1uw5B1 GLU 33 HA 0.01 0.09 0.67 -0.75 4.29 4.31 1uw5B1 GLU 33 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1uw5B1 GLU 33 HB3 -0.00 -0.08 0.08 -0.04 1.99 1.94 1uw5B1 GLU 33 HG2 0.02 0.15 -0.13 -0.04 2.34 2.34 1uw5B1 GLU 33 HG3 -0.02 -0.10 -0.07 -0.04 2.34 2.11 1uw5B1 THR 34 H 0.01 0.28 -0.03 -0.55 8.28 7.99 1uw5B1 THR 34 HA 0.02 0.28 0.95 -0.75 4.39 4.88 1uw5B1 THR 34 HB 0.00 0.01 0.25 -0.04 4.32 4.54 1uw5B1 THR 34 HG23 0.00 0.07 0.12 -0.04 1.22 1.37 1uw5B1 GLY 35 H -0.00 0.57 0.38 -0.55 8.43 8.83 1uw5B1 GLY 35 HA2 -0.02 -0.02 0.42 -0.51 4.01 3.88 1uw5B1 GLY 35 HA3 -0.01 0.32 0.60 -0.51 4.01 4.41 1uw5B1 GLY 36 H -0.02 0.62 -0.12 -0.55 8.43 8.37 1uw5B1 GLY 36 HA2 -0.02 0.09 0.30 -0.51 4.01 3.87 1uw5B1 GLY 36 HA3 -0.01 -0.10 0.42 -0.51 4.01 3.81 1uw5B1 GLY 37 H -0.03 0.32 -0.30 -0.55 8.43 7.87 1uw5B1 GLY 37 HA2 -0.08 0.04 0.23 -0.51 4.01 3.69 1uw5B1 GLY 37 HA3 -0.05 0.03 0.63 -0.51 4.01 4.11 1uw5B1 GLU 38 H -0.01 0.61 -0.26 -0.55 8.60 8.40 1uw5B1 GLU 38 HA 0.08 0.09 0.81 -0.75 4.29 4.51 1uw5B1 GLU 38 HB2 0.02 0.14 0.13 -0.04 2.09 2.33 1uw5B1 GLU 38 HB3 0.05 0.14 0.27 -0.04 1.99 2.40 1uw5B1 GLU 38 HG2 0.02 -0.00 -0.24 -0.04 2.34 2.08 1uw5B1 GLU 38 HG3 0.00 0.16 -0.13 -0.04 2.34 2.34 1uw5B1 GLY 39 H 0.13 0.47 0.39 -0.55 8.43 8.87 1uw5B1 GLY 39 HA2 0.07 0.01 0.25 -0.51 4.01 3.83 1uw5B1 GLY 39 HA3 0.06 0.20 0.68 -0.51 4.01 4.43 1uw5B1 VAL 40 H 0.08 0.25 0.16 -0.55 8.24 8.17 1uw5B1 VAL 40 HA 0.15 0.23 0.89 -0.75 4.13 4.65 1uw5B1 VAL 40 HB 0.05 0.03 0.06 -0.04 2.12 2.22 1uw5B1 VAL 40 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.85 1uw5B1 VAL 40 HG23 0.17 0.00 -0.01 -0.04 0.95 1.07 1uw5B1 GLU 41 H -0.00 0.62 0.35 -0.55 8.60 9.02 1uw5B1 GLU 41 HA -0.01 0.17 0.67 -0.75 4.29 4.37 1uw5B1 GLU 41 HB2 0.12 0.08 -0.03 -0.04 2.09 2.23 1uw5B1 GLU 41 HB3 0.02 -0.12 0.15 -0.04 1.99 2.00 1uw5B1 GLU 41 HG2 -0.05 0.08 -0.24 -0.04 2.34 2.09 1uw5B1 GLU 41 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 1uw5B1 VAL 42 H -0.06 0.24 0.09 -0.55 8.24 7.97 1uw5B1 VAL 42 HA -0.14 0.08 0.95 -0.75 4.13 4.27 1uw5B1 VAL 42 HB -0.07 0.02 0.10 -0.04 2.12 2.12 1uw5B1 VAL 42 HG13 -0.10 -0.00 -0.22 -0.04 0.97 0.60 1uw5B1 VAL 42 HG23 -0.07 0.01 -0.12 -0.04 0.95 0.73 1uw5B1 LEU 43 H -0.19 0.56 0.45 -0.55 8.37 8.65 1uw5B1 LEU 43 HA -0.11 0.18 0.95 -0.75 4.35 4.61 1uw5B1 LEU 43 HB2 -0.40 0.08 0.15 -0.04 1.64 1.43 1uw5B1 LEU 43 HB3 -0.20 -0.06 0.03 -0.04 1.64 1.37 1uw5B1 LEU 43 HG -0.38 0.01 -0.17 -0.04 1.64 1.06 1uw5B1 LEU 43 HD13 -0.39 -0.02 -0.09 -0.04 0.93 0.39 1uw5B1 LEU 43 HD23 -0.12 0.01 -0.21 -0.04 0.89 0.52 1uw5B1 VAL 44 H -0.14 0.36 0.38 -0.55 8.24 8.29 1uw5B1 VAL 44 HA -0.03 0.19 0.91 -0.75 4.13 4.44 1uw5B1 VAL 44 HB -0.06 -0.10 0.08 -0.04 2.12 1.99 1uw5B1 VAL 44 HG13 0.14 0.02 -0.07 -0.04 0.97 1.02 1uw5B1 VAL 44 HG23 0.07 0.01 -0.18 -0.04 0.95 0.81 1uw5B1 ASN 45 H -0.02 0.22 0.01 -0.55 8.53 8.19 1uw5B1 ASN 45 HA -0.10 0.25 0.72 -0.75 4.76 4.88 1uw5B1 ASN 45 HB2 -0.07 -0.00 -0.07 -0.04 2.88 2.70 1uw5B1 ASN 45 HB3 -0.04 -0.00 0.12 -0.04 2.79 2.83 1uw5B1 ASN 45 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.92 1uw5B1 ASN 45 HD22 -0.03 -0.00 -0.07 -0.04 7.74 7.60 1uw5B1 GLU 46 H 0.04 0.73 0.30 -0.55 8.60 9.13 1uw5B1 GLU 46 HA 0.05 0.18 0.95 -0.75 4.29 4.73 1uw5B1 GLU 46 HB2 0.15 -0.04 0.09 -0.04 2.09 2.25 1uw5B1 GLU 46 HB3 0.11 0.18 0.02 -0.04 1.99 2.26 1uw5B1 GLU 46 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 1uw5B1 GLU 46 HG3 0.05 -0.13 -0.18 -0.04 2.34 2.04 1uw5B1 PRO 47 HA 0.21 0.22 0.93 -0.51 4.44 5.29 1uw5B1 PRO 47 HB2 0.08 -0.03 0.10 -0.04 2.28 2.39 1uw5B1 PRO 47 HB3 0.08 0.07 0.22 -0.04 2.02 2.35 1uw5B1 PRO 47 HG2 0.05 0.02 0.12 -0.04 2.03 2.18 1uw5B1 PRO 47 HG3 0.07 0.05 0.11 -0.04 2.03 2.22 1uw5B1 PRO 47 HD2 0.06 0.09 0.26 -0.04 3.68 4.05 1uw5B1 PRO 47 HD3 0.06 0.17 0.23 -0.04 3.65 4.06 1uw5B1 TYR 48 H 0.20 0.62 0.39 -0.55 8.29 8.94 1uw5B1 TYR 48 HA 0.05 0.12 0.54 -0.75 4.56 4.52 1uw5B1 TYR 48 HB2 0.07 -0.01 0.02 -0.04 3.06 3.10 1uw5B1 TYR 48 HB3 0.08 0.11 -0.30 -0.04 2.98 2.83 1uw5B1 TYR 48 HD2 0.18 0.05 -0.49 -0.04 7.15 6.86 1uw5B1 TYR 48 HE2 0.23 0.01 -0.27 -0.04 6.85 6.78 1uw5B1 GLU 49 H 0.08 0.26 0.03 -0.55 8.60 8.42 1uw5B1 GLU 49 HA -0.24 0.20 0.88 -0.75 4.29 4.38 1uw5B1 LYS 50 H -0.12 0.44 0.14 -0.55 8.42 8.33 1uw5B1 LYS 50 HA 0.06 0.11 0.69 -0.75 4.32 4.43 1uw5B1 ASP 51 H -0.03 0.01 -0.02 -0.55 8.40 7.82 1uw5B1 ASP 51 HA -0.01 0.14 0.21 -0.75 4.63 4.21 1uw5B1 GLY 52 H -0.01 0.19 0.06 -0.55 8.43 8.12 1uw5B1 GLY 52 HA2 -0.01 0.17 0.72 -0.51 4.01 4.38 1uw5B1 GLY 52 HA3 -0.01 0.04 0.40 -0.51 4.01 3.94 1uw5B1 GLU 53 H -0.03 0.16 -0.89 -0.55 8.60 7.29 1uw5B1 GLU 53 HA -0.01 0.13 0.31 -0.75 4.29 3.96 1uw5B1 GLU 53 HB2 -0.01 0.08 -0.12 -0.04 2.09 2.00 1uw5B1 GLU 53 HB3 -0.01 -0.15 -0.03 -0.04 1.99 1.76 1uw5B1 GLU 53 HG2 0.04 0.08 -0.13 -0.04 2.34 2.29 1uw5B1 GLU 53 HG3 0.04 0.09 0.08 -0.04 2.34 2.51 1uw5B1 LYS 54 H -0.05 0.27 0.14 -0.55 8.42 8.23 1uw5B1 LYS 54 HA -0.28 0.20 0.92 -0.75 4.32 4.40 1uw5B1 LYS 54 HB2 -0.05 -0.05 0.02 -0.04 1.87 1.75 1uw5B1 LYS 54 HB3 -0.02 0.02 0.10 -0.04 1.79 1.85 1uw5B1 LYS 54 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 1uw5B1 LYS 54 HG3 -0.05 0.07 0.09 -0.04 1.46 1.53 1uw5B1 LYS 54 HD2 -0.10 0.16 0.16 -0.04 1.69 1.87 1uw5B1 LYS 54 HD3 -0.06 -0.05 0.03 -0.04 1.68 1.56 1uw5B1 LYS 54 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1uw5B1 LYS 54 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1uw5B1 GLY 55 H -0.43 0.61 0.31 -0.55 8.43 8.37 1uw5B1 GLY 55 HA2 0.10 0.03 0.26 -0.51 4.01 3.90 1uw5B1 GLY 55 HA3 0.27 0.17 0.71 -0.51 4.01 4.65 1uw5B1 GLN 56 H 0.37 0.60 0.35 -0.55 8.47 9.25 1uw5B1 GLN 56 HA 0.29 0.16 1.15 -0.75 4.36 5.21 1uw5B1 GLN 56 HB2 0.12 -0.02 -0.02 -0.04 2.15 2.18 1uw5B1 GLN 56 HB3 0.09 -0.04 0.05 -0.04 2.02 2.08 1uw5B1 GLN 56 HG2 0.03 -0.01 -0.16 -0.04 2.40 2.22 1uw5B1 GLN 56 HG3 0.03 0.08 -0.26 -0.04 2.39 2.20 1uw5B1 GLN 56 HE21 0.05 0.01 -0.20 -0.04 6.97 6.79 1uw5B1 GLN 56 HE22 0.02 0.03 -0.46 -0.04 7.69 7.23 1uw5B1 TYR 57 H 0.15 0.90 0.33 -0.55 8.29 9.11 1uw5B1 TYR 57 HA -0.45 0.35 1.25 -0.75 4.56 4.96 1uw5B1 TYR 57 HB2 -0.76 -0.09 -0.09 -0.04 3.06 2.09 1uw5B1 TYR 57 HB3 -0.18 0.11 0.05 -0.04 2.98 2.93 1uw5B1 TYR 57 HD2 -1.01 -0.00 -0.13 -0.04 7.15 5.96 1uw5B1 TYR 57 HE2 -0.68 -0.05 -0.11 -0.04 6.85 5.98 1uw5B1 THR 58 H -0.90 0.54 0.45 -0.55 8.28 7.81 1uw5B1 THR 58 HA -0.41 0.49 1.09 -0.75 4.39 4.80 1uw5B1 THR 58 HB -0.25 0.02 0.07 -0.04 4.32 4.12 1uw5B1 THR 58 HG23 -0.15 -0.01 -0.14 -0.04 1.22 0.88 1uw5B1 HIS 59 H -0.29 0.54 0.40 -0.55 8.41 8.51 1uw5B1 HIS 59 HA -0.38 0.30 0.92 -0.75 4.63 4.72 1uw5B1 HIS 59 HB2 -0.32 0.02 0.06 -0.04 3.26 2.97 1uw5B1 HIS 59 HB3 -0.18 -0.12 0.24 -0.04 3.20 3.10 1uw5B1 HIS 59 HD2 -0.12 0.18 -0.01 -0.04 6.97 6.99 1uw5B1 HIS 59 HE1 0.11 -0.01 -0.05 -0.04 7.75 7.75 1uw5B1 LYS 60 H -0.12 0.70 0.38 -0.55 8.42 8.82 1uw5B1 LYS 60 HA -0.26 0.16 1.23 -0.75 4.32 4.69 1uw5B1 LYS 60 HB2 -0.41 -0.05 0.03 -0.04 1.87 1.40 1uw5B1 LYS 60 HB3 -0.34 0.11 0.09 -0.04 1.79 1.60 1uw5B1 LYS 60 HG2 -0.15 0.01 -0.04 -0.04 1.46 1.23 1uw5B1 LYS 60 HG3 -0.19 -0.12 -0.28 -0.04 1.46 0.82 1uw5B1 LYS 60 HD2 -0.15 -0.02 -0.11 -0.04 1.69 1.37 1uw5B1 LYS 60 HD3 -0.07 0.04 -0.13 -0.04 1.68 1.47 1uw5B1 LYS 60 HE2 -0.11 0.01 -0.10 -0.04 2.99 2.75 1uw5B1 LYS 60 HE3 -0.12 -0.05 -0.11 -0.04 2.99 2.67 1uw5B1 ILE 61 H -0.30 0.72 0.39 -0.55 8.25 8.52 1uw5B1 ILE 61 HA -0.51 0.19 1.00 -0.75 4.18 4.11 1uw5B1 ILE 61 HB -0.27 0.00 0.12 -0.04 1.89 1.71 1uw5B1 ILE 61 HG12 -1.15 -0.00 -0.05 -0.04 1.49 0.25 1uw5B1 ILE 61 HG13 -0.51 -0.07 -0.37 -0.04 1.21 0.23 1uw5B1 ILE 61 HG23 -0.72 -0.00 -0.23 -0.04 0.93 -0.06 1uw5B1 ILE 61 HD13 -0.15 -0.00 -0.09 -0.04 0.88 0.60 1uw5B1 TYR 62 H -0.29 0.62 0.29 -0.55 8.29 8.36 1uw5B1 TYR 62 HA -0.06 0.35 0.95 -0.75 4.56 5.05 1uw5B1 TYR 62 HB2 -0.04 -0.07 0.11 -0.04 3.06 3.02 1uw5B1 TYR 62 HB3 -0.02 0.03 -0.03 -0.04 2.98 2.91 1uw5B1 TYR 62 HD2 -0.01 0.05 -0.13 -0.04 7.15 7.02 1uw5B1 TYR 62 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.63 1uw5B1 HIS 63 H 0.18 0.74 0.31 -0.55 8.41 9.10 1uw5B1 HIS 63 HA 0.03 0.18 0.95 -0.75 4.63 5.03 1uw5B1 HIS 63 HB2 0.02 -0.03 0.10 -0.04 3.26 3.30 1uw5B1 HIS 63 HB3 0.01 0.17 0.09 -0.04 3.20 3.42 1uw5B1 HIS 63 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.91 1uw5B1 HIS 63 HE1 -0.07 -0.05 -0.10 -0.04 7.75 7.49 1uw5B1 LEU 64 H 0.07 0.73 0.35 -0.55 8.37 8.97 1uw5B1 LEU 64 HA 0.03 0.10 0.91 -0.75 4.35 4.63 1uw5B1 LEU 64 HB2 0.00 -0.03 0.03 -0.04 1.64 1.60 1uw5B1 LEU 64 HB3 -0.01 -0.02 -0.14 -0.04 1.64 1.43 1uw5B1 LEU 64 HG 0.05 0.04 -0.46 -0.04 1.64 1.23 1uw5B1 LEU 64 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 1uw5B1 LEU 64 HD23 0.01 0.06 -0.31 -0.04 0.89 0.62 1uw5B1 GLN 65 H 0.01 -0.01 0.07 -0.55 8.47 7.99 1uw5B1 GLN 65 HA -0.01 0.28 0.88 -0.75 4.36 4.76 1uw5B1 GLN 65 HB2 0.01 0.03 -0.06 -0.04 2.15 2.09 1uw5B1 GLN 65 HB3 -0.01 -0.15 0.27 -0.04 2.02 2.09 1uw5B1 GLN 65 HG2 -0.01 -0.02 0.06 -0.04 2.40 2.39 1uw5B1 GLN 65 HG3 -0.01 0.20 0.19 -0.04 2.39 2.73 1uw5B1 GLN 65 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1uw5B1 GLN 65 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.65 1uw5B1 SER 66 H -0.01 0.21 0.20 -0.55 8.46 8.31 1uw5B1 SER 66 HA -0.03 0.26 0.36 -0.75 4.49 4.33 1uw5B1 SER 66 HB2 -0.01 0.01 0.15 -0.04 3.95 4.05 1uw5B1 SER 66 HB3 -0.01 0.02 0.09 -0.04 3.93 3.98 1uw5B1 LYS 67 H -0.01 -0.08 -0.22 -0.55 8.42 7.56 1uw5B1 LYS 67 HA -0.01 0.16 0.56 -0.75 4.32 4.28 1uw5B1 LYS 67 HB2 -0.01 -0.06 0.01 -0.04 1.87 1.77 1uw5B1 LYS 67 HB3 -0.01 0.08 0.09 -0.04 1.79 1.91 1uw5B1 LYS 67 HG2 -0.00 0.15 -0.08 -0.04 1.46 1.50 1uw5B1 LYS 67 HG3 -0.00 -0.19 -0.01 -0.04 1.46 1.21 1uw5B1 LYS 67 HD2 0.01 0.15 0.06 -0.04 1.69 1.86 1uw5B1 LYS 67 HD3 0.01 -0.11 0.08 -0.04 1.68 1.62 1uw5B1 LYS 67 HE2 -0.00 0.09 0.08 -0.04 2.99 3.12 1uw5B1 LYS 67 HE3 -0.01 -0.13 0.03 -0.04 2.99 2.83 1uw5B1 VAL 68 H -0.04 0.22 -0.43 -0.55 8.24 7.44 1uw5B1 VAL 68 HA -0.00 0.14 0.80 -0.75 4.13 4.31 1uw5B1 VAL 68 HB -0.19 -0.02 -0.05 -0.04 2.12 1.82 1uw5B1 VAL 68 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.69 1uw5B1 VAL 68 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.58 1uw5B1 PRO 69 HA -0.09 0.19 0.25 -0.51 4.44 4.27 1uw5B1 PRO 69 HB2 -0.83 -0.10 -0.05 -0.04 2.28 1.25 1uw5B1 PRO 69 HB3 -0.05 0.03 0.04 -0.04 2.02 2.00 1uw5B1 PRO 69 HG2 -0.46 0.11 0.02 -0.04 2.03 1.66 1uw5B1 PRO 69 HG3 0.06 -0.12 -0.15 -0.04 2.03 1.77 1uw5B1 PRO 69 HD2 -0.61 0.09 0.09 -0.04 3.68 3.21 1uw5B1 PRO 69 HD3 0.01 0.19 0.16 -0.04 3.65 3.97 1uw5B1 THR 70 H -0.07 0.16 0.15 -0.55 8.28 7.97 1uw5B1 THR 70 HA -0.10 0.16 0.40 -0.75 4.39 4.09 1uw5B1 THR 70 HB 0.01 -0.07 0.14 -0.04 4.32 4.35 1uw5B1 THR 70 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.04 1uw5B1 PHE 71 H -0.04 0.01 -0.23 -0.55 8.34 7.53 1uw5B1 PHE 71 HA -0.11 0.13 0.41 -0.75 4.62 4.29 1uw5B1 PHE 71 HB2 -0.14 0.03 0.05 -0.04 3.15 3.05 1uw5B1 PHE 71 HB3 -0.11 -0.05 0.03 -0.04 3.06 2.90 1uw5B1 PHE 71 HD2 -0.21 -0.00 -0.13 -0.04 7.28 6.89 1uw5B1 PHE 71 HE2 -0.32 0.00 -0.10 -0.04 7.38 6.93 1uw5B1 PHE 71 HZ -0.64 0.01 -0.06 -0.04 7.32 6.59 1uw5B1 VAL 72 H -1.04 0.13 -0.37 -0.55 8.24 6.41 1uw5B1 VAL 72 HA -0.53 0.15 0.83 -0.75 4.13 3.82 1uw5B1 VAL 72 HB -0.62 0.01 -0.01 -0.04 2.12 1.45 1uw5B1 VAL 72 HG13 -0.31 -0.00 -0.24 -0.04 0.97 0.38 1uw5B1 VAL 72 HG23 -1.15 -0.04 -0.08 -0.04 0.95 -0.36 1uw5B1 ARG 73 H -0.30 0.49 -0.15 -0.55 8.46 7.95 1uw5B1 ARG 73 HA -0.12 -0.03 -0.03 -0.75 4.34 3.41 1uw5B1 ARG 73 HB2 -0.12 -0.00 0.04 -0.04 1.90 1.77 1uw5B1 ARG 73 HB3 -0.07 -0.03 0.07 -0.04 1.80 1.72 1uw5B1 ARG 73 HG2 -0.07 0.05 -0.04 -0.04 1.67 1.57 1uw5B1 ARG 73 HG3 -0.11 -0.03 -0.11 -0.04 1.67 1.38 1uw5B1 ARG 73 HD2 -0.06 0.07 -0.06 -0.04 3.22 3.13 1uw5B1 ARG 73 HD3 -0.06 -0.13 -0.03 -0.04 3.22 2.96 1uw5B1 LEU 75 HA -0.05 -0.14 0.27 -0.75 4.35 3.68 1uw5B1 LEU 75 HB2 -0.14 0.23 -0.17 -0.04 1.64 1.51 1uw5B1 LEU 75 HB3 -0.01 -0.12 -0.11 -0.04 1.64 1.36 1uw5B1 LEU 75 HG -0.64 -0.10 -0.02 -0.04 1.64 0.83 1uw5B1 LEU 75 HD13 -0.90 -0.01 0.05 -0.04 0.93 0.03 1uw5B1 LEU 75 HD23 -0.36 -0.00 0.04 -0.04 0.89 0.52 1uw5B1 ALA 76 H -0.01 0.73 1.37 -0.55 8.40 9.94 1uw5B1 ALA 76 HA 0.04 0.18 0.96 -0.75 4.34 4.76 1uw5B1 ALA 76 HB3 0.01 -0.05 0.14 -0.04 1.41 1.46 1uw5B1 PRO 77 HA 0.00 0.12 0.55 -0.51 4.44 4.60 1uw5B1 PRO 77 HB2 -0.03 -0.00 0.03 -0.04 2.28 2.23 1uw5B1 PRO 77 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1uw5B1 PRO 77 HG2 -0.06 0.01 0.09 -0.04 2.03 2.03 1uw5B1 PRO 77 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1uw5B1 PRO 77 HD2 -0.08 0.06 0.26 -0.04 3.68 3.88 1uw5B1 PRO 77 HD3 -0.01 0.24 0.16 -0.04 3.65 3.99 1uw5B1 GLU 78 H -0.02 0.10 -0.12 -0.55 8.60 8.01 1uw5B1 GLU 78 HA -0.01 0.10 0.50 -0.75 4.29 4.13 1uw5B1 GLY 79 H -0.01 0.22 -0.55 -0.55 8.43 7.54 1uw5B1 GLY 79 HA2 -0.02 0.28 0.34 -0.51 4.01 4.10 1uw5B1 GLY 79 HA3 -0.02 0.00 0.53 -0.51 4.01 4.02 1uw5B1 ALA 80 H -0.01 0.11 0.00 -0.55 8.40 7.95 1uw5B1 ALA 80 HA -0.00 0.23 0.91 -0.75 4.34 4.73 1uw5B1 ALA 80 HB3 0.02 0.01 -0.20 -0.04 1.41 1.19 1uw5B1 LEU 81 H 0.01 0.73 0.36 -0.55 8.37 8.92 1uw5B1 LEU 81 HA 0.03 0.13 0.97 -0.75 4.35 4.73 1uw5B1 LEU 81 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.51 1uw5B1 LEU 81 HB3 0.00 -0.02 -0.10 -0.04 1.64 1.49 1uw5B1 LEU 81 HG -0.05 0.05 -0.35 -0.04 1.64 1.25 1uw5B1 LEU 81 HD13 -0.09 -0.01 -0.21 -0.04 0.93 0.58 1uw5B1 LEU 81 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 1uw5B1 ASN 82 H 0.05 0.18 0.21 -0.55 8.53 8.42 1uw5B1 ASN 82 HA -0.09 0.40 0.92 -0.75 4.76 5.24 1uw5B1 ASN 82 HB2 0.07 -0.11 0.15 -0.04 2.88 2.96 1uw5B1 ASN 82 HB3 -0.07 0.01 -0.07 -0.04 2.79 2.62 1uw5B1 ASN 82 HD21 0.14 0.05 -0.15 -0.04 7.03 7.03 1uw5B1 ASN 82 HD22 0.06 -0.13 -0.32 -0.04 7.74 7.31 1uw5B1 ILE 83 H 0.00 0.54 0.29 -0.55 8.25 8.53 1uw5B1 ILE 83 HA 0.20 0.22 1.13 -0.75 4.18 4.98 1uw5B1 ILE 83 HB 0.31 0.04 0.03 -0.04 1.89 2.22 1uw5B1 ILE 83 HG12 0.11 -0.00 -0.12 -0.04 1.49 1.44 1uw5B1 ILE 83 HG13 0.19 -0.03 0.14 -0.04 1.21 1.47 1uw5B1 ILE 83 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.67 1uw5B1 ILE 83 HD13 0.26 -0.00 -0.13 -0.04 0.88 0.97 1uw5B1 HIS 84 H 0.31 0.62 0.39 -0.55 8.41 9.19 1uw5B1 HIS 84 HA -0.03 0.24 0.94 -0.75 4.63 5.02 1uw5B1 HIS 84 HB2 0.08 -0.01 0.17 -0.04 3.26 3.46 1uw5B1 HIS 84 HB3 0.08 0.01 0.00 -0.04 3.20 3.25 1uw5B1 HIS 84 HD2 0.03 -0.01 -0.18 -0.04 6.97 6.77 1uw5B1 HIS 84 HE1 0.03 -0.00 -0.07 -0.04 7.75 7.67 1uw5B1 GLU 85 H -0.11 0.65 0.33 -0.55 8.60 8.92 1uw5B1 GLU 85 HA 0.01 0.29 1.04 -0.75 4.29 4.87 1uw5B1 GLU 85 HB2 -0.15 0.02 -0.11 -0.04 2.09 1.80 1uw5B1 GLU 85 HB3 -0.31 -0.09 0.12 -0.04 1.99 1.67 1uw5B1 GLU 85 HG2 -0.07 0.02 -0.35 -0.04 2.34 1.90 1uw5B1 GLU 85 HG3 0.06 0.01 -0.15 -0.04 2.34 2.22 1uw5B1 LYS 86 H -0.05 0.58 0.34 -0.55 8.42 8.74 1uw5B1 LYS 86 HA -0.42 0.30 1.19 -0.75 4.32 4.64 1uw5B1 LYS 86 HB2 -0.07 -0.01 0.20 -0.04 1.87 1.94 1uw5B1 LYS 86 HB3 -0.46 0.02 0.12 -0.04 1.79 1.42 1uw5B1 LYS 86 HG2 -0.64 0.01 0.06 -0.04 1.46 0.86 1uw5B1 LYS 86 HG3 -0.27 -0.07 -0.21 -0.04 1.46 0.87 1uw5B1 LYS 86 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.57 1uw5B1 LYS 86 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1uw5B1 LYS 86 HE2 -0.21 -0.01 -0.03 -0.04 2.99 2.70 1uw5B1 LYS 86 HE3 -1.06 -0.01 -0.04 -0.04 2.99 1.84 1uw5B1 ALA 87 H -0.66 0.66 0.38 -0.55 8.40 8.23 1uw5B1 ALA 87 HA -0.07 0.31 1.25 -0.75 4.34 5.08 1uw5B1 ALA 87 HB3 -0.12 -0.02 -0.07 -0.04 1.41 1.15 1uw5B1 TRP 88 H 0.37 0.70 0.33 -0.55 7.97 8.82 1uw5B1 TRP 88 HA -0.22 0.19 0.89 -0.75 4.62 4.74 1uw5B1 TRP 88 HB2 0.02 -0.00 0.23 -0.04 3.23 3.44 1uw5B1 TRP 88 HB3 0.01 -0.02 -0.03 -0.04 3.23 3.14 1uw5B1 TRP 88 HD1 -1.17 -0.03 -0.14 -0.04 7.22 5.83 1uw5B1 TRP 88 HE1 -0.32 -0.01 -0.10 -0.04 10.20 9.73 1uw5B1 TRP 88 HE3 0.00 0.20 0.03 -0.04 7.59 7.77 1uw5B1 TRP 88 HZ2 -0.08 -0.01 -0.08 -0.04 7.44 7.23 1uw5B1 TRP 88 HZ3 0.01 0.05 -0.09 -0.04 7.13 7.07 1uw5B1 TRP 88 HH2 0.02 0.00 -0.06 -0.04 7.19 7.11 1uw5B1 ASN 89 H 0.09 0.84 0.25 -0.55 8.53 9.17 1uw5B1 ASN 89 HA 0.15 0.09 0.90 -0.75 4.76 5.14 1uw5B1 ASN 89 HB2 0.05 -0.01 -0.05 -0.04 2.88 2.83 1uw5B1 ASN 89 HB3 0.11 0.04 0.23 -0.04 2.79 3.12 1uw5B1 ASN 89 HD21 0.15 0.01 -0.09 -0.04 7.03 7.05 1uw5B1 ASN 89 HD22 0.07 0.00 -0.09 -0.04 7.74 7.67 1uw5B1 ALA 90 H 0.22 0.58 0.28 -0.55 8.40 8.94 1uw5B1 ALA 90 HA 0.24 0.17 1.12 -0.75 4.34 5.12 1uw5B1 ALA 90 HB3 0.24 -0.02 0.11 -0.04 1.41 1.70 1uw5B1 TYR 91 H 0.29 0.11 -0.18 -0.55 8.29 7.96 1uw5B1 TYR 91 HA 0.16 -0.05 0.06 -0.75 4.56 3.98 1uw5B1 TYR 91 HB2 0.08 -0.00 0.04 -0.04 3.06 3.13 1uw5B1 TYR 91 HB3 0.09 0.01 0.07 -0.04 2.98 3.12 1uw5B1 TYR 91 HD2 0.04 0.01 -0.19 -0.04 7.15 6.98 1uw5B1 TYR 91 HE2 0.01 0.02 -0.10 -0.04 6.85 6.75 1uw5B1 PRO 92 HA -1.16 -0.01 0.32 -0.51 4.44 3.09 1uw5B1 PRO 92 HB2 0.29 0.00 0.18 -0.04 2.28 2.70 1uw5B1 PRO 92 HB3 0.00 0.05 0.21 -0.04 2.02 2.24 1uw5B1 PRO 92 HG2 0.36 0.00 0.12 -0.04 2.03 2.47 1uw5B1 PRO 92 HG3 0.23 -0.00 0.15 -0.04 2.03 2.37 1uw5B1 PRO 92 HD2 0.26 0.07 0.12 -0.04 3.68 4.09 1uw5B1 PRO 92 HD3 0.24 0.15 0.68 -0.04 3.65 4.68 1uw5B1 TYR 93 H 0.08 0.62 0.13 -0.55 8.29 8.57 1uw5B1 TYR 93 HA -0.47 0.35 1.17 -0.75 4.56 4.86 1uw5B1 TYR 93 HB2 -1.70 -0.03 0.08 -0.04 3.06 1.36 1uw5B1 TYR 93 HB3 -0.42 0.04 0.15 -0.04 2.98 2.71 1uw5B1 TYR 93 HD2 -1.53 -0.04 -0.13 -0.04 7.15 5.41 1uw5B1 TYR 93 HE2 -0.23 -0.05 -0.14 -0.04 6.85 6.40 1uw5B1 CYS 94 H -0.87 0.66 0.37 -0.55 8.50 8.11 1uw5B1 CYS 94 HA -0.11 0.22 1.09 -0.75 4.58 5.03 1uw5B1 CYS 94 HB2 0.05 -0.02 -0.23 -0.04 2.97 2.73 1uw5B1 CYS 94 HB3 -0.06 -0.03 -0.01 -0.04 2.97 2.82 1uw5B1 ARG 95 H 0.06 0.48 0.27 -0.55 8.46 8.72 1uw5B1 ARG 95 HA -0.08 0.26 1.09 -0.75 4.34 4.86 1uw5B1 ARG 95 HB2 0.11 0.02 0.06 -0.04 1.90 2.06 1uw5B1 ARG 95 HB3 0.21 -0.01 0.12 -0.04 1.80 2.07 1uw5B1 ARG 95 HG2 0.28 -0.05 -0.22 -0.04 1.67 1.65 1uw5B1 ARG 95 HG3 0.10 0.06 -0.13 -0.04 1.67 1.65 1uw5B1 ARG 95 HD2 -0.13 -0.02 -0.04 -0.04 3.22 2.99 1uw5B1 ARG 95 HD3 -0.18 -0.00 -0.08 -0.04 3.22 2.92 1uw5B1 THR 96 H 0.05 0.63 0.37 -0.55 8.28 8.78 1uw5B1 THR 96 HA 0.11 0.22 1.03 -0.75 4.39 4.99 1uw5B1 THR 96 HB 0.03 -0.04 0.14 -0.04 4.32 4.42 1uw5B1 THR 96 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1uw5B1 VAL 97 H 0.09 0.53 0.33 -0.55 8.24 8.63 1uw5B1 VAL 97 HA 0.06 0.16 1.10 -0.75 4.13 4.69 1uw5B1 VAL 97 HB 0.27 0.02 0.15 -0.04 2.12 2.52 1uw5B1 VAL 97 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 1uw5B1 VAL 97 HG23 0.14 -0.02 -0.20 -0.04 0.95 0.82 1uw5B1 ILE 98 H -0.01 0.62 0.40 -0.55 8.25 8.72 1uw5B1 ILE 98 HA 0.09 0.37 1.14 -0.75 4.18 5.02 1uw5B1 ILE 98 HB 0.00 0.04 0.26 -0.04 1.89 2.15 1uw5B1 ILE 98 HG12 0.22 0.00 -0.13 -0.04 1.49 1.54 1uw5B1 ILE 98 HG13 0.10 -0.06 -0.20 -0.04 1.21 1.01 1uw5B1 ILE 98 HG23 0.25 -0.01 -0.17 -0.04 0.93 0.95 1uw5B1 ILE 98 HD13 0.10 0.00 -0.13 -0.04 0.88 0.81 1uw5B1 THR 99 H 0.19 0.64 0.45 -0.55 8.28 9.01 1uw5B1 THR 99 HA 0.19 0.25 1.02 -0.75 4.39 5.10 1uw5B1 THR 99 HB 0.12 0.10 0.10 -0.04 4.32 4.61 1uw5B1 THR 99 HG23 0.05 0.01 -0.14 -0.04 1.22 1.10 1uw5B1 ASN 100 H 0.35 0.37 0.23 -0.55 8.53 8.94 1uw5B1 ASN 100 HA 0.19 0.12 0.92 -0.75 4.76 5.24 1uw5B1 ASN 100 HB2 0.04 0.07 0.01 -0.04 2.88 2.96 1uw5B1 ASN 100 HB3 0.11 0.00 0.03 -0.04 2.79 2.90 1uw5B1 ASN 100 HD21 0.12 -0.04 0.09 -0.04 7.03 7.16 1uw5B1 ASN 100 HD22 0.06 0.18 0.11 -0.04 7.74 8.04 1uw5B1 GLU 101 H 0.09 0.17 0.19 -0.55 8.60 8.50 1uw5B1 GLU 101 HA 0.02 0.11 0.56 -0.75 4.29 4.23 1uw5B1 GLU 101 HB2 0.04 0.02 0.04 -0.04 2.09 2.14 1uw5B1 GLU 101 HB3 -0.01 0.01 0.15 -0.04 1.99 2.10 1uw5B1 GLU 101 HG2 0.11 0.02 0.23 -0.04 2.34 2.66 1uw5B1 GLU 101 HG3 0.15 -0.10 0.15 -0.04 2.34 2.51 1uw5B1 TYR 102 H 0.19 0.06 -0.03 -0.55 8.29 7.96 1uw5B1 TYR 102 HA 0.02 0.12 0.34 -0.75 4.56 4.28 1uw5B1 TYR 102 HB2 0.03 -0.02 0.08 -0.04 3.06 3.11 1uw5B1 TYR 102 HB3 0.06 0.01 0.13 -0.04 2.98 3.14 1uw5B1 TYR 102 HD2 0.08 0.01 0.06 -0.04 7.15 7.25 1uw5B1 TYR 102 HE2 0.04 0.02 0.06 -0.04 6.85 6.93 1uw5B1 LYS 104 HA 0.00 0.04 0.31 -0.75 4.32 3.91 1uw5B1 GLU 105 H -0.02 0.05 0.18 -0.55 8.60 8.26 1uw5B1 GLU 105 HA 0.02 0.32 1.00 -0.75 4.29 4.88 1uw5B1 GLU 105 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 1uw5B1 GLU 105 HB3 0.00 -0.01 0.15 -0.04 1.99 2.10 1uw5B1 GLU 105 HG2 0.01 0.21 -0.21 -0.04 2.34 2.31 1uw5B1 GLU 105 HG3 -0.00 -0.06 -0.24 -0.04 2.34 2.00 1uw5B1 ASP 106 H -0.02 0.13 0.08 -0.55 8.40 8.04 1uw5B1 ASP 106 HA 0.01 0.18 0.93 -0.75 4.63 5.00 1uw5B1 ASP 106 HB2 -0.09 0.09 0.02 -0.04 2.71 2.68 1uw5B1 ASP 106 HB3 -0.06 -0.06 0.25 -0.04 2.70 2.79 1uw5B1 PHE 107 H 0.15 0.23 -0.29 -0.55 8.34 7.87 1uw5B1 PHE 107 HA 0.11 0.38 0.89 -0.75 4.62 5.24 1uw5B1 PHE 107 HB2 0.08 -0.02 -0.12 -0.04 3.15 3.05 1uw5B1 PHE 107 HB3 0.07 -0.02 0.02 -0.04 3.06 3.09 1uw5B1 PHE 107 HD2 0.31 -0.05 -0.04 -0.04 7.28 7.46 1uw5B1 PHE 107 HE2 0.14 -0.02 -0.28 -0.04 7.38 7.18 1uw5B1 PHE 107 HZ 0.11 -0.02 -0.20 -0.04 7.32 7.17 1uw5B1 LEU 108 H -0.21 0.56 0.31 -0.55 8.37 8.49 1uw5B1 LEU 108 HA -0.43 0.33 0.77 -0.75 4.35 4.27 1uw5B1 LEU 108 HB2 -0.08 0.12 -0.11 -0.04 1.64 1.53 1uw5B1 LEU 108 HB3 -0.07 -0.11 -0.05 -0.04 1.64 1.37 1uw5B1 LEU 108 HG -0.07 -0.04 -0.26 -0.04 1.64 1.23 1uw5B1 LEU 108 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.83 1uw5B1 LEU 108 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1uw5B1 ILE 109 H -0.35 0.51 0.27 -0.55 8.25 8.13 1uw5B1 ILE 109 HA -0.13 0.32 0.86 -0.75 4.18 4.48 1uw5B1 ILE 109 HB -0.08 -0.06 0.18 -0.04 1.89 1.89 1uw5B1 ILE 109 HG12 -0.09 0.02 0.08 -0.04 1.49 1.46 1uw5B1 ILE 109 HG13 -0.29 -0.02 -0.27 -0.04 1.21 0.59 1uw5B1 ILE 109 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1uw5B1 ILE 109 HD13 0.14 -0.01 -0.08 -0.04 0.88 0.89 1uw5B1 LYS 110 H -0.03 0.69 0.30 -0.55 8.42 8.82 1uw5B1 LYS 110 HA 0.02 0.32 1.25 -0.75 4.32 5.15 1uw5B1 LYS 110 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 1uw5B1 LYS 110 HB3 0.01 -0.06 0.17 -0.04 1.79 1.86 1uw5B1 LYS 110 HG2 0.01 -0.05 -0.24 -0.04 1.46 1.14 1uw5B1 LYS 110 HG3 0.04 0.24 0.10 -0.04 1.46 1.79 1uw5B1 LYS 110 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.57 1uw5B1 LYS 110 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 1uw5B1 LYS 110 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1uw5B1 LYS 110 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.87 1uw5B1 ILE 111 H 0.04 0.54 0.30 -0.55 8.25 8.57 1uw5B1 ILE 111 HA 0.07 0.36 1.01 -0.75 4.18 4.86 1uw5B1 ILE 111 HB 0.04 -0.07 0.07 -0.04 1.89 1.88 1uw5B1 ILE 111 HG12 0.23 0.00 -0.15 -0.04 1.49 1.53 1uw5B1 ILE 111 HG13 0.11 0.08 -0.33 -0.04 1.21 1.03 1uw5B1 ILE 111 HG23 0.08 0.00 -0.23 -0.04 0.93 0.74 1uw5B1 ILE 111 HD13 0.06 -0.00 -0.23 -0.04 0.88 0.66 1uw5B1 GLU 112 H -0.03 0.62 0.28 -0.55 8.60 8.93 1uw5B1 GLU 112 HA -0.19 0.31 1.12 -0.75 4.29 4.78 1uw5B1 GLU 112 HB2 -0.30 -0.06 0.17 -0.04 2.09 1.86 1uw5B1 GLU 112 HB3 -0.04 0.03 0.13 -0.04 1.99 2.08 1uw5B1 GLU 112 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 1uw5B1 GLU 112 HG3 -0.04 -0.01 -0.27 -0.04 2.34 1.98 1uw5B1 THR 113 H -0.42 0.68 0.36 -0.55 8.28 8.36 1uw5B1 THR 113 HA 0.08 0.36 1.13 -0.75 4.39 5.21 1uw5B1 THR 113 HB -0.20 -0.05 -0.03 -0.04 4.32 3.99 1uw5B1 THR 113 HG23 -0.23 0.00 -0.26 -0.04 1.22 0.69 1uw5B1 TRP 114 H 0.11 0.41 0.27 -0.55 7.97 8.21 1uw5B1 TRP 114 HA -0.08 0.23 0.99 -0.75 4.62 5.00 1uw5B1 TRP 114 HB2 -0.37 -0.03 0.15 -0.04 3.23 2.93 1uw5B1 TRP 114 HB3 -0.22 -0.01 -0.03 -0.04 3.23 2.94 1uw5B1 TRP 114 HD1 -0.81 -0.10 -0.23 -0.04 7.22 6.04 1uw5B1 TRP 114 HE1 -0.05 0.01 -0.01 -0.04 10.20 10.11 1uw5B1 TRP 114 HE3 0.01 0.09 -0.01 -0.04 7.59 7.64 1uw5B1 TRP 114 HZ2 -0.16 -0.01 -0.01 -0.04 7.44 7.21 1uw5B1 TRP 114 HZ3 0.05 -0.00 -0.04 -0.04 7.13 7.09 1uw5B1 TRP 114 HH2 -0.05 -0.01 0.00 -0.04 7.19 7.09 1uw5B1 HIS 115 H 0.17 0.68 0.28 -0.55 8.41 9.00 1uw5B1 HIS 115 HA 0.07 0.25 1.14 -0.75 4.63 5.34 1uw5B1 HIS 115 HB2 -0.32 -0.03 0.23 -0.04 3.26 3.09 1uw5B1 HIS 115 HB3 -0.07 0.00 0.01 -0.04 3.20 3.10 1uw5B1 HIS 115 HD2 -0.44 0.02 -0.09 -0.04 6.97 6.41 1uw5B1 HIS 115 HE1 0.01 -0.04 -0.22 -0.04 7.75 7.45 1uw5B1 LYS 116 H 0.19 0.70 0.38 -0.55 8.42 9.13 1uw5B1 LYS 116 HA 0.09 0.19 0.97 -0.75 4.32 4.81 1uw5B1 LYS 116 HB2 0.23 -0.06 0.07 -0.04 1.87 2.07 1uw5B1 LYS 116 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 1uw5B1 LYS 116 HG2 -0.01 0.01 -0.57 -0.04 1.46 0.85 1uw5B1 LYS 116 HG3 -0.13 0.01 -0.12 -0.04 1.46 1.17 1uw5B1 LYS 116 HD2 -0.60 -0.03 -0.06 -0.04 1.69 0.96 1uw5B1 LYS 116 HD3 -0.27 -0.03 -0.05 -0.04 1.68 1.29 1uw5B1 LYS 116 HE2 -0.36 -0.01 -0.02 -0.04 2.99 2.56 1uw5B1 LYS 116 HE3 -0.35 0.07 -0.10 -0.04 2.99 2.57 1uw5B1 PRO 117 HA 0.09 0.21 0.68 -0.51 4.44 4.91 1uw5B1 PRO 117 HB2 0.01 0.04 0.35 -0.04 2.28 2.63 1uw5B1 PRO 117 HB3 0.04 -0.07 0.23 -0.04 2.02 2.17 1uw5B1 PRO 117 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1uw5B1 PRO 117 HG3 0.03 0.02 0.14 -0.04 2.03 2.18 1uw5B1 PRO 117 HD2 0.02 0.07 0.15 -0.04 3.68 3.87 1uw5B1 PRO 117 HD3 0.06 0.17 0.29 -0.04 3.65 4.12 1uw5B1 ASP 118 H 0.17 0.41 -0.32 -0.55 8.40 8.11 1uw5B1 ASP 118 HA 0.30 0.25 0.49 -0.75 4.63 4.91 1uw5B1 ASP 118 HB2 0.12 -0.26 0.17 -0.04 2.71 2.70 1uw5B1 ASP 118 HB3 0.11 0.13 0.02 -0.04 2.70 2.92 1uw5B1 LEU 119 H 0.08 0.10 0.03 -0.55 8.37 8.03 1uw5B1 LEU 119 HA 0.01 0.27 0.76 -0.75 4.35 4.63 1uw5B1 LEU 119 HB2 -0.09 -0.03 0.07 -0.04 1.64 1.56 1uw5B1 LEU 119 HB3 -0.13 0.00 0.17 -0.04 1.64 1.64 1uw5B1 LEU 119 HG -0.45 0.05 -0.23 -0.04 1.64 0.97 1uw5B1 LEU 119 HD13 -0.36 0.01 -0.07 -0.04 0.93 0.47 1uw5B1 LEU 119 HD23 -0.34 0.00 -0.06 -0.04 0.89 0.45 1uw5B1 GLY 120 H 0.07 0.21 -0.39 -0.55 8.43 7.77 1uw5B1 GLY 120 HA2 -0.22 0.03 0.20 -0.51 4.01 3.51 1uw5B1 GLY 120 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 1uw5B1 THR 121 H 0.13 -0.02 -0.31 -0.55 8.28 7.53 1uw5B1 THR 121 HA 0.12 0.22 0.56 -0.75 4.39 4.53 1uw5B1 THR 121 HB 0.05 0.00 0.08 -0.04 4.32 4.41 1uw5B1 THR 121 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 1uw5B1 GLN 122 H 0.35 0.05 -0.45 -0.55 8.47 7.87 1uw5B1 GLN 122 HA 0.01 0.16 0.69 -0.75 4.36 4.47 1uw5B1 GLN 122 HB2 -0.10 -0.06 0.03 -0.04 2.15 1.98 1uw5B1 GLN 122 HB3 -0.25 0.05 -0.14 -0.04 2.02 1.63 1uw5B1 GLN 122 HG2 -0.08 0.07 -0.07 -0.04 2.40 2.28 1uw5B1 GLN 122 HG3 -0.02 -0.09 -0.11 -0.04 2.39 2.13 1uw5B1 GLN 122 HE21 -0.32 0.03 -0.04 -0.04 6.97 6.60 1uw5B1 GLN 122 HE22 -0.22 0.06 -0.07 -0.04 7.69 7.41 1uw5B1 GLU 123 H 0.03 0.20 0.08 -0.55 8.60 8.37 1uw5B1 GLU 123 HA 0.20 0.09 0.64 -0.75 4.29 4.46 1uw5B1 GLU 123 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 1uw5B1 GLU 123 HB3 0.16 0.02 -0.00 -0.04 1.99 2.13 1uw5B1 GLU 123 HG2 0.14 0.03 -0.00 -0.04 2.34 2.46 1uw5B1 GLU 123 HG3 0.25 0.02 0.00 -0.04 2.34 2.57 1uw5B1 ASN 124 H -0.41 0.17 0.10 -0.55 8.53 7.84 1uw5B1 ASN 124 HA -1.22 -0.02 0.30 -0.75 4.76 3.07 1uw5B1 ASN 124 HB2 -1.74 0.02 -0.15 -0.04 2.88 0.96 1uw5B1 ASN 124 HB3 -0.64 0.16 -0.04 -0.04 2.79 2.23 1uw5B1 ASN 124 HD21 -0.30 0.34 -0.15 -0.04 7.03 6.89 1uw5B1 ASN 124 HD22 -0.60 0.01 -0.09 -0.04 7.74 7.01 1uw5B1 VAL 125 H -0.30 0.19 -0.20 -0.55 8.24 7.39 1uw5B1 VAL 125 HA -0.38 0.18 0.40 -0.75 4.13 3.57 1uw5B1 VAL 125 HB -0.73 0.03 0.07 -0.04 2.12 1.45 1uw5B1 VAL 125 HG13 -0.71 0.03 -0.12 -0.04 0.97 0.13 1uw5B1 VAL 125 HG23 -0.66 0.00 -0.14 -0.04 0.95 0.11 1uw5B1 HIS 126 H -0.05 -0.03 -0.40 -0.55 8.41 7.37 1uw5B1 HIS 126 HA 0.29 0.23 0.68 -0.75 4.63 5.08 1uw5B1 HIS 126 HB2 0.10 -0.08 -0.03 -0.04 3.26 3.21 1uw5B1 HIS 126 HB3 0.15 0.03 0.05 -0.04 3.20 3.38 1uw5B1 HIS 126 HD2 0.21 -0.09 -0.06 -0.04 6.97 6.99 1uw5B1 HIS 126 HE1 -0.02 -0.11 -0.69 -0.04 7.75 6.89 1uw5B1 LYS 127 H -0.17 0.51 -0.35 -0.55 8.42 7.84 1uw5B1 LYS 127 HA -0.15 0.09 0.26 -0.75 4.32 3.76 1uw5B1 LYS 127 HB2 0.00 0.07 -0.16 -0.04 1.87 1.74 1uw5B1 LYS 127 HB3 -0.05 -0.04 0.08 -0.04 1.79 1.73 1uw5B1 LYS 127 HG2 -0.15 0.06 -0.03 -0.04 1.46 1.30 1uw5B1 LYS 127 HG3 -0.08 0.08 -0.31 -0.04 1.46 1.11 1uw5B1 LYS 127 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.51 1uw5B1 LYS 127 HD3 -0.12 -0.02 -0.03 -0.04 1.68 1.47 1uw5B1 LYS 127 HE2 0.02 0.04 -0.10 -0.04 2.99 2.91 1uw5B1 LYS 127 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1uw5B1 LEU 128 H -0.04 -0.10 -0.55 -0.55 8.37 7.13 1uw5B1 LEU 128 HA 0.07 0.06 0.43 -0.75 4.35 4.16 1uw5B1 LEU 128 HB2 0.09 -0.07 -0.08 -0.04 1.64 1.53 1uw5B1 LEU 128 HB3 0.21 0.01 -0.15 -0.04 1.64 1.68 1uw5B1 LEU 128 HG 0.23 -0.06 -0.13 -0.04 1.64 1.65 1uw5B1 LEU 128 HD13 0.34 0.00 -0.18 -0.04 0.93 1.05 1uw5B1 LEU 128 HD23 0.11 0.03 -0.08 -0.04 0.89 0.91 1uw5B1 GLU 129 H 0.07 0.08 0.12 -0.55 8.60 8.32 1uw5B1 GLU 129 HA 0.03 0.22 0.62 -0.75 4.29 4.40 1uw5B1 PRO 130 HA 0.16 0.07 0.34 -0.51 4.44 4.50 1uw5B1 PRO 130 HB2 0.05 -0.04 0.04 -0.04 2.28 2.29 1uw5B1 PRO 130 HB3 0.06 0.05 0.02 -0.04 2.02 2.11 1uw5B1 PRO 130 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1uw5B1 PRO 130 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1uw5B1 PRO 130 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1uw5B1 PRO 130 HD3 0.00 0.34 0.23 -0.04 3.65 4.18 1uw5B1 GLU 131 H 0.06 0.07 -0.25 -0.55 8.60 7.94 1uw5B1 GLU 131 HA 0.02 0.09 0.38 -0.75 4.29 4.03 1uw5B1 ALA 132 H 0.10 0.06 -0.08 -0.55 8.40 7.93 1uw5B1 ALA 132 HA 0.14 0.09 0.44 -0.75 4.34 4.25 1uw5B1 ALA 132 HB3 0.13 0.01 0.03 -0.04 1.41 1.54 1uw5B1 TRP 133 H 0.30 0.47 -0.26 -0.55 7.97 7.93 1uw5B1 TRP 133 HA 0.02 -0.02 0.26 -0.75 4.62 4.12 1uw5B1 TRP 133 HB2 0.01 -0.03 -0.16 -0.04 3.23 3.01 1uw5B1 TRP 133 HB3 -0.01 0.16 -0.04 -0.04 3.23 3.31 1uw5B1 TRP 133 HD1 -0.01 0.03 -0.13 -0.04 7.22 7.07 1uw5B1 TRP 133 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.11 1uw5B1 TRP 133 HE3 0.04 0.01 -0.06 -0.04 7.59 7.54 1uw5B1 TRP 133 HZ2 0.03 0.01 0.06 -0.04 7.44 7.50 1uw5B1 TRP 133 HZ3 0.08 0.01 -0.07 -0.04 7.13 7.11 1uw5B1 TRP 133 HH2 0.07 0.02 0.01 -0.04 7.19 7.25 1uw5B1 LYS 134 H 0.01 0.36 -0.52 -0.55 8.42 7.71 1uw5B1 LYS 134 HA -0.28 -0.02 0.23 -0.75 4.32 3.50 1uw5B1 HIS 135 H -0.13 0.63 -0.44 -0.55 8.41 7.93 1uw5B1 HIS 135 HA -0.13 0.10 0.74 -0.75 4.63 4.58 1uw5B1 HIS 135 HB2 -0.04 0.07 0.14 -0.04 3.26 3.39 1uw5B1 HIS 135 HB3 -0.06 -0.05 0.22 -0.04 3.20 3.26 1uw5B1 HIS 135 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 1uw5B1 HIS 135 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.61 1uw5B1 VAL 136 H -0.46 0.50 -0.20 -0.55 8.24 7.53 1uw5B1 VAL 136 HA -0.18 0.40 1.02 -0.75 4.13 4.62 1uw5B1 VAL 136 HB -1.09 0.04 0.14 -0.04 2.12 1.17 1uw5B1 VAL 136 HG13 -0.19 -0.04 -0.35 -0.04 0.97 0.35 1uw5B1 VAL 136 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 1uw5B1 GLU 137 H -0.20 0.35 0.29 -0.55 8.60 8.49 1uw5B1 GLU 137 HA -0.20 0.07 0.69 -0.75 4.29 4.10 1uw5B1 GLU 137 HB2 -0.15 0.02 0.10 -0.04 2.09 2.02 1uw5B1 GLU 137 HB3 -0.21 -0.02 0.15 -0.04 1.99 1.87 1uw5B1 GLU 137 HG2 -0.16 0.05 -0.44 -0.04 2.34 1.74 1uw5B1 GLU 137 HG3 -0.11 -0.01 0.02 -0.04 2.34 2.21 1uw5B1 ALA 138 H -0.16 0.18 0.24 -0.55 8.40 8.11 1uw5B1 ALA 138 HA -0.18 0.14 0.85 -0.75 4.34 4.38 1uw5B1 ALA 138 HB3 -0.08 0.00 0.11 -0.04 1.41 1.40 1uw5B1 VAL 139 H -0.30 0.76 0.35 -0.55 8.24 8.50 1uw5B1 VAL 139 HA -0.06 0.15 1.04 -0.75 4.13 4.51 1uw5B1 VAL 139 HB -0.35 -0.01 0.02 -0.04 2.12 1.74 1uw5B1 VAL 139 HG13 0.10 -0.00 -0.20 -0.04 0.97 0.83 1uw5B1 VAL 139 HG23 -0.19 0.01 -0.33 -0.04 0.95 0.41 1uw5B1 TYR 140 H 0.18 0.16 0.15 -0.55 8.29 8.23 1uw5B1 TYR 140 HA 0.03 0.19 0.86 -0.75 4.56 4.89 1uw5B1 TYR 140 HB2 0.01 -0.04 0.16 -0.04 3.06 3.15 1uw5B1 TYR 140 HB3 0.02 0.01 -0.00 -0.04 2.98 2.96 1uw5B1 TYR 140 HD2 -0.02 0.02 0.00 -0.04 7.15 7.11 1uw5B1 TYR 140 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 1uw5B1 ILE 141 H 0.13 0.54 0.24 -0.55 8.25 8.61 1uw5B1 ILE 141 HA 0.15 0.18 0.94 -0.75 4.18 4.69 1uw5B1 ILE 141 HB 0.13 -0.02 0.04 -0.04 1.89 2.00 1uw5B1 ILE 141 HG12 0.16 0.09 -0.07 -0.04 1.49 1.63 1uw5B1 ILE 141 HG13 0.22 -0.02 -0.26 -0.04 1.21 1.11 1uw5B1 ILE 141 HG23 0.14 -0.00 -0.29 -0.04 0.93 0.73 1uw5B1 ILE 141 HD13 0.30 -0.02 -0.13 -0.04 0.88 0.98 1uw5B1 ASP 142 H 0.13 0.24 0.09 -0.55 8.40 8.31 1uw5B1 ASP 142 HA 0.23 0.17 0.95 -0.75 4.63 5.23 1uw5B1 ASP 142 HB2 0.15 0.06 0.01 -0.04 2.71 2.89 1uw5B1 ASP 142 HB3 0.13 0.01 0.18 -0.04 2.70 2.98 1uw5B1 ILE 143 H 0.14 0.26 0.13 -0.55 8.25 8.22 1uw5B1 ILE 143 HA 0.02 0.18 0.31 -0.75 4.18 3.94 1uw5B1 ILE 143 HB -0.15 0.04 0.03 -0.04 1.89 1.77 1uw5B1 ILE 143 HG12 -0.06 0.07 0.12 -0.04 1.49 1.58 1uw5B1 ILE 143 HG13 -0.58 -0.06 -0.13 -0.04 1.21 0.39 1uw5B1 ILE 143 HG23 0.07 0.04 -0.10 -0.04 0.93 0.89 1uw5B1 ILE 143 HD13 -0.46 0.00 -0.00 -0.04 0.88 0.38 1uw5B1 ALA 144 H 0.02 -0.03 -0.32 -0.55 8.40 7.52 1uw5B1 ALA 144 HA -0.14 0.22 0.92 -0.75 4.34 4.58 1uw5B1 ALA 144 HB3 -0.24 0.03 -0.06 -0.04 1.41 1.10 1uw5B1 ASP 145 H 0.08 0.16 -0.19 -0.55 8.40 7.91 1uw5B1 ASP 145 HA 0.06 0.00 0.40 -0.75 4.63 4.34 1uw5B1 ASP 145 HB2 0.10 -0.01 0.09 -0.04 2.71 2.85 1uw5B1 ASP 145 HB3 0.08 0.16 0.18 -0.04 2.70 3.08 1uw5B1 ARG 146 H 0.03 0.16 0.26 -0.55 8.46 8.36 1uw5B1 ARG 146 HA 0.07 0.14 0.36 -0.75 4.34 4.15 1uw5B1 ARG 146 HB2 0.02 0.09 0.14 -0.04 1.90 2.10 1uw5B1 ARG 146 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.82 1uw5B1 ARG 146 HG2 -0.15 0.01 0.01 -0.04 1.67 1.49 1uw5B1 ARG 146 HG3 -0.11 -0.02 -0.05 -0.04 1.67 1.45 1uw5B1 ARG 146 HD2 -0.05 0.01 0.00 -0.04 3.22 3.14 1uw5B1 ARG 146 HD3 0.03 0.02 0.07 -0.04 3.22 3.30 1uw5B1 SER 147 H 0.02 0.01 -0.13 -0.55 8.46 7.82 1uw5B1 SER 147 HA 0.00 0.12 0.32 -0.75 4.49 4.18 1uw5B1 SER 147 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1uw5B1 SER 147 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 1uw5B1 GLN 148 H 0.04 0.24 -0.81 -0.55 8.47 7.40 1uw5B1 GLN 148 HA 0.04 0.08 0.48 -0.75 4.36 4.20 1uw5B1 GLN 148 HB2 0.06 0.22 0.05 -0.04 2.15 2.44 1uw5B1 GLN 148 HB3 0.06 0.01 0.04 -0.04 2.02 2.09 1uw5B1 GLN 148 HG2 0.06 0.03 0.03 -0.04 2.40 2.48 1uw5B1 GLN 148 HG3 0.05 -0.10 -0.11 -0.04 2.39 2.19 1uw5B1 GLN 148 HE21 0.09 -0.06 0.08 -0.04 6.97 7.04 1uw5B1 GLN 148 HE22 0.06 -0.02 0.01 -0.04 7.69 7.71 1uw5B1 VAL 149 H 0.05 0.42 -0.25 -0.55 8.24 7.91 1uw5B1 VAL 149 HA 0.05 0.06 0.72 -0.75 4.13 4.21 1uw5B1 VAL 149 HB 0.12 0.05 0.06 -0.04 2.12 2.32 1uw5B1 VAL 149 HG13 0.14 0.04 -0.15 -0.04 0.97 0.96 1uw5B1 VAL 149 HG23 0.10 -0.00 -0.09 -0.04 0.95 0.91 1uw5B1 LEU 150 H 0.03 0.15 0.08 -0.55 8.37 8.09 1uw5B1 LEU 150 HA 0.02 0.08 0.55 -0.75 4.35 4.26 1uw5B1 LEU 150 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 1uw5B1 LEU 150 HB3 0.02 -0.11 -0.07 -0.04 1.64 1.44 1uw5B1 LEU 150 HG -0.00 0.07 0.03 -0.04 1.64 1.69 1uw5B1 LEU 150 HD13 0.01 0.00 -0.00 -0.04 0.93 0.89 1uw5B1 LEU 150 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1uw5B1 SER 151 H 0.02 0.14 0.15 -0.55 8.46 8.23 1uw5B1 SER 151 HA 0.04 0.11 0.24 -0.75 4.49 4.13 1uw5B1 SER 151 HB2 0.01 0.03 0.11 -0.04 3.95 4.07 1uw5B1 SER 151 HB3 0.02 -0.05 0.16 -0.04 3.93 4.01 1uw5B1 LYS 152 H 0.03 0.06 -0.09 -0.55 8.42 7.86 1uw5B1 LYS 152 HA 0.04 0.06 0.24 -0.75 4.32 3.90 1uw5B1 ASP 153 H 0.05 0.08 -0.82 -0.55 8.40 7.16 1uw5B1 ASP 153 HA 0.02 0.15 0.52 -0.75 4.63 4.57 1uw5B1 ASP 153 HB2 0.04 0.08 -0.06 -0.04 2.71 2.73 1uw5B1 ASP 153 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 1uw5B1 TYR 154 H 0.15 0.42 -0.12 -0.55 8.29 8.18 1uw5B1 TYR 154 HA -0.00 0.00 0.31 -0.75 4.56 4.12 1uw5B1 TYR 154 HB2 0.00 0.03 0.00 -0.04 3.06 3.05 1uw5B1 TYR 154 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 1uw5B1 TYR 154 HD2 0.00 0.04 -0.18 -0.04 7.15 6.97 1uw5B1 TYR 154 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.68 1uw5B1 LYS 155 H -0.96 0.19 0.05 -0.55 8.42 7.14 1uw5B1 LYS 155 HA -0.22 0.09 0.54 -0.75 4.32 3.98 1uw5B1 LYS 155 HB2 -0.20 0.08 -0.00 -0.04 1.87 1.71 1uw5B1 LYS 155 HB3 -0.14 -0.19 -0.06 -0.04 1.79 1.36 1uw5B1 LYS 155 HG2 -0.05 -0.06 0.08 -0.04 1.46 1.39 1uw5B1 LYS 155 HG3 -0.06 0.31 -0.32 -0.04 1.46 1.34 1uw5B1 LYS 155 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 1uw5B1 LYS 155 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 1uw5B1 LYS 155 HE2 -0.01 0.09 -0.06 -0.04 2.99 2.97 1uw5B1 LYS 155 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.92 1uw5B1 ALA 156 H -0.11 0.21 0.09 -0.55 8.40 8.05 1uw5B1 ALA 156 HA -0.06 0.06 0.24 -0.75 4.34 3.82 1uw5B1 ALA 156 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 1uw5B1 GLU 157 H -0.07 0.04 -0.34 -0.55 8.60 7.68 1uw5B1 GLU 157 HA 0.02 0.16 0.49 -0.75 4.29 4.21 1uw5B1 GLU 157 HB2 0.04 0.04 0.09 -0.04 2.09 2.23 1uw5B1 GLU 157 HB3 0.02 -0.05 0.03 -0.04 1.99 1.94 1uw5B1 GLU 157 HG2 0.02 0.08 -0.21 -0.04 2.34 2.19 1uw5B1 GLU 157 HG3 0.04 0.02 -0.04 -0.04 2.34 2.32 1uw5B1 GLU 158 H -0.18 0.42 -0.31 -0.55 8.60 7.98 1uw5B1 GLU 158 HA -0.21 0.21 0.77 -0.75 4.29 4.31 1uw5B1 GLU 158 HB2 -0.20 0.02 0.07 -0.04 2.09 1.94 1uw5B1 GLU 158 HB3 -0.31 -0.02 0.05 -0.04 1.99 1.66 1uw5B1 GLU 158 HG2 -0.12 0.03 -0.09 -0.04 2.34 2.12 1uw5B1 GLU 158 HG3 -0.06 -0.15 -0.32 -0.04 2.34 1.77 1uw5B1 ASP 159 H -0.08 0.34 -0.38 -0.55 8.40 7.74 1uw5B1 ASP 159 HA -0.05 0.24 0.87 -0.75 4.63 4.94 1uw5B1 ASP 159 HB2 -0.12 0.01 -0.01 -0.04 2.71 2.55 1uw5B1 ASP 159 HB3 0.06 0.11 0.20 -0.04 2.70 3.03 1uw5B1 PRO 160 HA 0.32 0.08 0.34 -0.51 4.44 4.67 1uw5B1 PRO 160 HB2 -0.32 -0.01 -0.00 -0.04 2.28 1.90 1uw5B1 PRO 160 HB3 -0.23 -0.01 0.09 -0.04 2.02 1.82 1uw5B1 PRO 160 HG2 -0.15 0.17 0.15 -0.04 2.03 2.16 1uw5B1 PRO 160 HG3 -0.00 0.12 0.12 -0.04 2.03 2.23 1uw5B1 PRO 160 HD2 -0.04 0.15 0.27 -0.04 3.68 4.01 1uw5B1 PRO 160 HD3 -0.06 0.45 0.35 -0.04 3.65 4.35 1uw5B1 ALA 161 H 0.03 0.18 -0.41 -0.55 8.40 7.66 1uw5B1 ALA 161 HA -0.01 0.01 0.58 -0.75 4.34 4.16 1uw5B1 ALA 161 HB3 0.03 0.01 0.15 -0.04 1.41 1.55 1uw5B1 LYS 162 H 0.12 0.41 -0.50 -0.55 8.42 7.90 1uw5B1 LYS 162 HA 0.07 0.12 0.72 -0.75 4.32 4.49 1uw5B1 LYS 162 HB2 0.11 0.19 0.08 -0.04 1.87 2.20 1uw5B1 LYS 162 HB3 0.09 -0.05 0.18 -0.04 1.79 1.98 1uw5B1 LYS 162 HG2 0.08 -0.01 0.01 -0.04 1.46 1.49 1uw5B1 LYS 162 HG3 0.09 -0.04 -0.46 -0.04 1.46 1.02 1uw5B1 LYS 162 HD2 0.16 0.04 0.02 -0.04 1.69 1.87 1uw5B1 LYS 162 HD3 0.11 -0.03 0.03 -0.04 1.68 1.75 1uw5B1 LYS 162 HE2 0.09 0.01 -0.03 -0.04 2.99 3.01 1uw5B1 LYS 162 HE3 0.15 -0.02 -0.06 -0.04 2.99 3.03 1uw5B1 PHE 163 H 0.23 0.22 -0.03 -0.55 8.34 8.20 1uw5B1 PHE 163 HA 0.02 0.18 0.92 -0.75 4.62 4.98 1uw5B1 PHE 163 HB2 0.03 0.10 -0.14 -0.04 3.15 3.11 1uw5B1 PHE 163 HB3 0.13 -0.08 0.03 -0.04 3.06 3.10 1uw5B1 PHE 163 HD2 -0.14 0.00 -0.11 -0.04 7.28 6.99 1uw5B1 PHE 163 HE2 -0.31 -0.03 -0.05 -0.04 7.38 6.95 1uw5B1 PHE 163 HZ -0.18 -0.29 -0.05 -0.04 7.32 6.76 1uw5B1 LYS 164 H -0.54 0.21 0.08 -0.55 8.42 7.61 1uw5B1 LYS 164 HA -0.38 0.31 0.65 -0.75 4.32 4.14 1uw5B1 LYS 164 HB2 -0.14 0.04 -0.24 -0.04 1.87 1.49 1uw5B1 LYS 164 HB3 -0.22 -0.10 0.01 -0.04 1.79 1.43 1uw5B1 LYS 164 HG2 -0.18 -0.09 -0.33 -0.04 1.46 0.83 1uw5B1 LYS 164 HG3 -0.16 0.18 -0.20 -0.04 1.46 1.24 1uw5B1 LYS 164 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 1uw5B1 LYS 164 HD3 -0.08 -0.12 -0.05 -0.04 1.68 1.39 1uw5B1 LYS 164 HE2 -0.05 -0.13 0.02 -0.04 2.99 2.79 1uw5B1 LYS 164 HE3 -0.06 0.34 0.03 -0.04 2.99 3.26 1uw5B1 SER 165 H -0.46 0.99 0.12 -0.55 8.46 8.56 1uw5B1 SER 165 HA -0.48 0.01 0.48 -0.75 4.49 3.74 1uw5B1 SER 165 HB2 -0.19 0.15 0.11 -0.04 3.95 3.98 1uw5B1 SER 165 HB3 -0.18 -0.10 0.17 -0.04 3.93 3.79 1uw5B1 ILE 166 H -0.14 0.14 0.27 -0.55 8.25 7.97 1uw5B1 ILE 166 HA -0.11 0.21 0.70 -0.75 4.18 4.23 1uw5B1 ILE 166 HB -0.08 0.06 0.12 -0.04 1.89 1.95 1uw5B1 ILE 166 HG12 -0.06 0.01 -0.09 -0.04 1.49 1.31 1uw5B1 ILE 166 HG13 -0.04 0.01 0.01 -0.04 1.21 1.14 1uw5B1 ILE 166 HG23 -0.05 0.01 0.13 -0.04 0.93 0.98 1uw5B1 ILE 166 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 1uw5B1 LYS 167 H -0.10 -0.00 0.01 -0.55 8.42 7.78 1uw5B1 LYS 167 HA -0.07 0.25 0.76 -0.75 4.32 4.51 1uw5B1 LYS 167 HB2 -0.12 -0.09 0.08 -0.04 1.87 1.70 1uw5B1 LYS 167 HB3 -0.11 0.05 0.05 -0.04 1.79 1.74 1uw5B1 LYS 167 HG2 -0.07 0.05 0.04 -0.04 1.46 1.44 1uw5B1 LYS 167 HG3 -0.07 -0.04 -0.01 -0.04 1.46 1.29 1uw5B1 LYS 167 HD2 -0.12 -0.04 0.01 -0.04 1.69 1.50 1uw5B1 LYS 167 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 1uw5B1 LYS 167 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 1uw5B1 LYS 167 HE3 -0.09 -0.07 0.09 -0.04 2.99 2.88 1uw5B1 THR 168 H -0.11 -0.07 -0.51 -0.55 8.28 7.05 1uw5B1 THR 168 HA -0.06 0.30 1.04 -0.75 4.39 4.91 1uw5B1 THR 168 HB -0.06 0.08 0.05 -0.04 4.32 4.35 1uw5B1 THR 168 HG23 -0.16 -0.00 -0.24 -0.04 1.22 0.78 1uw5B1 GLY 169 H -0.11 0.27 0.04 -0.55 8.43 8.08 1uw5B1 GLY 169 HA2 -0.08 0.13 0.35 -0.51 4.01 3.90 1uw5B1 GLY 169 HA3 -0.04 0.08 0.43 -0.51 4.01 3.96 1uw5B1 ARG 170 H -0.04 -0.04 -0.45 -0.55 8.46 7.38 1uw5B1 ARG 170 HA 0.08 0.16 0.73 -0.75 4.34 4.55 1uw5B1 ARG 170 HB2 0.24 -0.02 -0.02 -0.04 1.90 2.06 1uw5B1 ARG 170 HB3 0.19 0.05 0.15 -0.04 1.80 2.15 1uw5B1 ARG 170 HG2 0.02 -0.00 -0.00 -0.04 1.67 1.65 1uw5B1 ARG 170 HG3 0.02 -0.10 0.03 -0.04 1.67 1.59 1uw5B1 ARG 170 HD2 0.20 0.20 0.12 -0.04 3.22 3.70 1uw5B1 ARG 170 HD3 0.12 0.06 0.08 -0.04 3.22 3.44 1uw5B1 GLY 171 H 0.16 0.07 0.15 -0.55 8.43 8.26 1uw5B1 GLY 171 HA2 0.20 -0.09 0.28 -0.51 4.01 3.88 1uw5B1 GLY 171 HA3 0.21 0.26 0.70 -0.51 4.01 4.68 1uw5B1 PRO 172 HA 0.14 0.35 0.51 -0.51 4.44 4.94 1uw5B1 PRO 172 HB2 0.05 0.07 -0.33 -0.04 2.28 2.03 1uw5B1 PRO 172 HB3 0.07 -0.17 -0.39 -0.04 2.02 1.50 1uw5B1 PRO 172 HG2 0.03 -0.01 -0.07 -0.04 2.03 1.93 1uw5B1 PRO 172 HG3 0.00 0.02 -0.29 -0.04 2.03 1.72 1uw5B1 PRO 172 HD2 0.03 -0.04 0.09 -0.04 3.68 3.73 1uw5B1 PRO 172 HD3 0.00 0.19 0.52 -0.04 3.65 4.32 1uw5B1 LEU 173 H -0.03 0.66 0.29 -0.55 8.37 8.73 1uw5B1 LEU 173 HA -0.03 0.05 0.61 -0.75 4.35 4.23 1uw5B1 LEU 173 HB2 -0.49 -0.02 -0.05 -0.04 1.64 1.04 1uw5B1 LEU 173 HB3 -1.06 -0.05 -0.01 -0.04 1.64 0.49 1uw5B1 LEU 173 HG -0.36 -0.01 -0.05 -0.04 1.64 1.18 1uw5B1 LEU 173 HD13 -1.61 -0.01 -0.06 -0.04 0.93 -0.79 1uw5B1 LEU 173 HD23 -0.78 0.00 -0.04 -0.04 0.89 0.03 1uw5B1 GLY 174 H 0.15 0.17 0.26 -0.55 8.43 8.46 1uw5B1 GLY 174 HA2 0.08 0.23 0.62 -0.51 4.01 4.43 1uw5B1 GLY 174 HA3 0.11 0.01 0.35 -0.51 4.01 3.96 1uw5B1 PRO 175 HA 0.17 0.08 0.32 -0.51 4.44 4.50 1uw5B1 PRO 175 HB2 0.05 0.03 0.00 -0.04 2.28 2.32 1uw5B1 PRO 175 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 1uw5B1 PRO 175 HG2 0.04 0.05 0.10 -0.04 2.03 2.18 1uw5B1 PRO 175 HG3 0.05 0.08 0.12 -0.04 2.03 2.23 1uw5B1 PRO 175 HD2 0.07 0.09 0.21 -0.04 3.68 4.01 1uw5B1 PRO 175 HD3 0.07 0.24 0.25 -0.04 3.65 4.16 1uw5B1 ASN 176 H 0.09 0.13 -0.33 -0.55 8.53 7.87 1uw5B1 ASN 176 HA -0.04 0.16 0.56 -0.75 4.76 4.69 1uw5B1 ASN 176 HB2 0.01 0.03 -0.03 -0.04 2.88 2.85 1uw5B1 ASN 176 HB3 -0.03 -0.02 0.11 -0.04 2.79 2.81 1uw5B1 ASN 176 HD21 0.01 0.03 -0.02 -0.04 7.03 7.02 1uw5B1 ASN 176 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 1uw5B1 TRP 177 H 0.33 0.80 -0.49 -0.55 7.97 8.06 1uw5B1 TRP 177 HA -0.00 -0.03 0.08 -0.75 4.62 3.91 1uw5B1 TRP 177 HB2 -0.01 0.02 0.09 -0.04 3.23 3.29 1uw5B1 TRP 177 HB3 -0.01 0.00 0.16 -0.04 3.23 3.34 1uw5B1 TRP 177 HD1 -0.03 0.25 -0.09 -0.04 7.22 7.31 1uw5B1 TRP 177 HE1 -0.03 -0.11 -0.04 -0.04 10.20 9.97 1uw5B1 TRP 177 HE3 -0.01 0.01 -0.14 -0.04 7.59 7.40 1uw5B1 TRP 177 HZ2 -0.03 -0.03 -0.00 -0.04 7.44 7.33 1uw5B1 TRP 177 HZ3 0.02 0.04 -0.16 -0.04 7.13 6.99 1uw5B1 TRP 177 HH2 -0.01 0.06 -0.31 -0.04 7.19 6.89 1uw5B1 LYS 178 H -0.92 0.06 -0.46 -0.55 8.42 6.55 1uw5B1 LYS 178 HA -0.90 0.09 0.35 -0.75 4.32 3.11 1uw5B1 LYS 178 HB2 -0.64 -0.03 0.09 -0.04 1.87 1.24 1uw5B1 LYS 178 HB3 -0.47 0.04 -0.05 -0.04 1.79 1.27 1uw5B1 LYS 178 HG2 -0.86 0.05 -0.04 -0.04 1.46 0.56 1uw5B1 LYS 178 HG3 -1.42 -0.03 -0.04 -0.04 1.46 -0.07 1uw5B1 LYS 178 HD2 -0.36 0.01 -0.03 -0.04 1.69 1.26 1uw5B1 LYS 178 HD3 -0.34 0.03 -0.04 -0.04 1.68 1.30 1uw5B1 LYS 178 HE2 -0.22 -0.02 -0.02 -0.04 2.99 2.69 1uw5B1 LYS 178 HE3 -0.35 -0.02 0.00 -0.04 2.99 2.59 1uw5B1 GLN 179 H -0.27 0.06 0.04 -0.55 8.47 7.74 1uw5B1 GLN 179 HA -0.15 0.03 0.44 -0.75 4.36 3.92 1uw5B1 GLN 179 HB2 -0.12 -0.03 0.15 -0.04 2.15 2.10 1uw5B1 GLN 179 HB3 -0.09 0.01 0.10 -0.04 2.02 2.01 1uw5B1 GLN 179 HG2 -0.06 -0.02 0.00 -0.04 2.40 2.28 1uw5B1 GLN 179 HG3 -0.06 0.03 -0.09 -0.04 2.39 2.23 1uw5B1 GLN 179 HE21 -0.07 0.01 0.01 -0.04 6.97 6.88 1uw5B1 GLN 179 HE22 -0.06 -0.01 0.01 -0.04 7.69 7.58 1uw5B1 GLU 180 H -0.07 0.38 -0.36 -0.55 8.60 8.01 1uw5B1 GLU 180 HA -0.00 -0.03 0.33 -0.75 4.29 3.84 1uw5B1 LEU 181 H 0.01 0.58 0.09 -0.55 8.37 8.50 1uw5B1 LEU 181 HA 0.09 -0.06 0.41 -0.75 4.35 4.04 1uw5B1 LEU 181 HB2 -0.19 0.07 0.28 -0.04 1.64 1.76 1uw5B1 LEU 181 HB3 -0.20 -0.04 -0.19 -0.04 1.64 1.17 1uw5B1 LEU 181 HG 0.28 -0.08 0.01 -0.04 1.64 1.82 1uw5B1 LEU 181 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.78 1uw5B1 LEU 181 HD23 0.25 0.03 0.02 -0.04 0.89 1.15 1uw5B1 VAL 182 H -0.11 0.43 -0.44 -0.55 8.24 7.57 1uw5B1 VAL 182 HA -0.06 0.12 0.74 -0.75 4.13 4.18 1uw5B1 VAL 182 HB -0.14 0.01 0.11 -0.04 2.12 2.06 1uw5B1 VAL 182 HG13 -0.06 -0.03 -0.04 -0.04 0.97 0.81 1uw5B1 VAL 182 HG23 -0.19 -0.03 -0.02 -0.04 0.95 0.67 1uw5B1 ASN 183 H -0.02 0.57 0.06 -0.55 8.53 8.60 1uw5B1 ASN 183 HA 0.00 -0.02 0.43 -0.75 4.76 4.42 1uw5B1 ASN 183 HB2 0.01 0.06 0.09 -0.04 2.88 3.00 1uw5B1 ASN 183 HB3 0.01 -0.12 0.14 -0.04 2.79 2.78 1uw5B1 ASN 183 HD21 -0.02 -0.10 -0.14 -0.04 7.03 6.73 1uw5B1 ASN 183 HD22 -0.00 -0.05 -0.04 -0.04 7.74 7.61 1uw5B1 GLN 184 H 0.05 0.43 -0.45 -0.55 8.47 7.95 1uw5B1 GLN 184 HA 0.04 0.13 0.97 -0.75 4.36 4.75 1uw5B1 LYS 185 H 0.04 0.06 0.10 -0.55 8.42 8.07 1uw5B1 LYS 185 HA 0.05 0.15 0.43 -0.75 4.32 4.20 1uw5B1 ASP 186 H 0.04 0.05 0.04 -0.55 8.40 7.98 1uw5B1 ASP 186 HA 0.04 0.07 0.37 -0.75 4.63 4.36 1uw5B1 ASP 186 HB2 0.03 0.05 0.20 -0.04 2.71 2.94 1uw5B1 ASP 186 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 1uw5B1 CYS 187 H 0.08 0.75 -0.52 -0.55 8.50 8.26 1uw5B1 CYS 187 HA 0.12 0.13 0.73 -0.75 4.58 4.80 1uw5B1 CYS 187 HB2 0.17 0.20 0.00 -0.04 2.97 3.30 1uw5B1 CYS 187 HB3 0.20 0.02 0.02 -0.04 2.97 3.17 1uw5B1 PRO 188 HA -0.13 0.15 0.63 -0.51 4.44 4.58 1uw5B1 PRO 188 HB2 0.10 -0.13 -0.26 -0.04 2.28 1.95 1uw5B1 PRO 188 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1uw5B1 PRO 188 HG2 0.12 0.01 0.03 -0.04 2.03 2.15 1uw5B1 PRO 188 HG3 0.07 0.01 0.03 -0.04 2.03 2.09 1uw5B1 PRO 188 HD2 0.13 0.17 0.14 -0.04 3.68 4.07 1uw5B1 PRO 188 HD3 0.07 0.13 -0.15 -0.04 3.65 3.66 1uw5B1 TYR 189 H -0.25 0.25 -0.02 -0.55 8.29 7.72 1uw5B1 TYR 189 HA 0.18 0.19 0.31 -0.75 4.56 4.49 1uw5B1 TYR 189 HB2 0.11 -0.01 0.10 -0.04 3.06 3.21 1uw5B1 TYR 189 HB3 0.14 0.09 0.10 -0.04 2.98 3.28 1uw5B1 TYR 189 HD2 0.07 0.14 -0.35 -0.04 7.15 6.96 1uw5B1 TYR 189 HE2 0.03 0.06 -0.06 -0.04 6.85 6.84 1uw5B1 CYS 191 HA -0.01 0.12 0.42 -0.75 4.58 4.36 1uw5B1 CYS 191 HB2 -0.01 0.00 0.01 -0.04 2.97 2.94 1uw5B1 CYS 191 HB3 0.02 -0.13 0.05 -0.04 2.97 2.87 1uw5B1 ALA 192 H -0.12 0.58 0.28 -0.55 8.40 8.60 1uw5B1 ALA 192 HA -0.11 0.21 0.98 -0.75 4.34 4.66 1uw5B1 ALA 192 HB3 -0.12 -0.02 0.12 -0.04 1.41 1.34 1uw5B1 TYR 193 H 0.23 0.61 0.23 -0.55 8.29 8.81 1uw5B1 TYR 193 HA 0.04 0.11 0.65 -0.75 4.56 4.60 1uw5B1 TYR 193 HB2 0.03 0.02 0.34 -0.04 3.06 3.41 1uw5B1 TYR 193 HB3 0.10 -0.07 0.08 -0.04 2.98 3.05 1uw5B1 TYR 193 HD2 0.02 0.14 0.01 -0.04 7.15 7.28 1uw5B1 TYR 193 HE2 0.01 0.15 -0.03 -0.04 6.85 6.94 1uw5B1 LYS 194 H 0.13 0.85 0.23 -0.55 8.42 9.07 1uw5B1 LYS 194 HA 0.13 0.17 0.75 -0.75 4.32 4.62 1uw5B1 LYS 194 HB2 0.17 -0.03 0.24 -0.04 1.87 2.21 1uw5B1 LYS 194 HB3 -0.03 -0.01 -0.06 -0.04 1.79 1.64 1uw5B1 LYS 194 HG2 -0.14 -0.05 -0.22 -0.04 1.46 1.01 1uw5B1 LYS 194 HG3 -0.11 0.15 -0.12 -0.04 1.46 1.34 1uw5B1 LYS 194 HD2 -0.29 -0.01 -0.07 -0.04 1.69 1.28 1uw5B1 LYS 194 HD3 -1.08 -0.00 -0.03 -0.04 1.68 0.53 1uw5B1 LYS 194 HE2 -1.57 0.00 -0.09 -0.04 2.99 1.29 1uw5B1 LYS 194 HE3 -0.63 0.00 -0.12 -0.04 2.99 2.20 1uw5B1 LEU 195 H 0.14 0.72 0.39 -0.55 8.37 9.07 1uw5B1 LEU 195 HA 0.18 0.12 0.83 -0.75 4.35 4.72 1uw5B1 LEU 195 HB2 0.04 -0.08 0.04 -0.04 1.64 1.61 1uw5B1 LEU 195 HB3 -0.44 0.06 0.26 -0.04 1.64 1.49 1uw5B1 LEU 195 HG -0.02 0.00 -0.23 -0.04 1.64 1.36 1uw5B1 LEU 195 HD13 0.15 0.02 -0.21 -0.04 0.93 0.85 1uw5B1 LEU 195 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1uw5B1 VAL 196 H 0.24 0.82 0.49 -0.55 8.24 9.24 1uw5B1 VAL 196 HA 0.14 0.40 1.20 -0.75 4.13 5.11 1uw5B1 VAL 196 HB 0.56 0.00 0.22 -0.04 2.12 2.86 1uw5B1 VAL 196 HG13 -0.02 -0.02 -0.24 -0.04 0.97 0.66 1uw5B1 VAL 196 HG23 0.32 -0.00 -0.14 -0.04 0.95 1.08 1uw5B1 THR 197 H 0.06 0.72 0.42 -0.55 8.28 8.93 1uw5B1 THR 197 HA 0.12 0.22 0.91 -0.75 4.39 4.89 1uw5B1 THR 197 HB 0.02 -0.12 0.15 -0.04 4.32 4.33 1uw5B1 THR 197 HG23 0.05 0.00 -0.15 -0.04 1.22 1.08 1uw5B1 VAL 198 H 0.15 0.73 0.38 -0.55 8.24 8.95 1uw5B1 VAL 198 HA -0.04 0.40 1.24 -0.75 4.13 4.97 1uw5B1 VAL 198 HB 0.02 -0.01 0.19 -0.04 2.12 2.27 1uw5B1 VAL 198 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.92 1uw5B1 VAL 198 HG23 -0.34 -0.02 -0.16 -0.04 0.95 0.39 1uw5B1 LYS 199 H -0.01 0.77 0.40 -0.55 8.42 9.02 1uw5B1 LYS 199 HA 0.12 0.08 0.75 -0.75 4.32 4.51 1uw5B1 LYS 199 HB2 0.05 0.04 -0.01 -0.04 1.87 1.91 1uw5B1 LYS 199 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1uw5B1 LYS 199 HG2 0.08 0.16 -0.63 -0.04 1.46 1.03 1uw5B1 LYS 199 HG3 0.08 -0.09 -0.03 -0.04 1.46 1.38 1uw5B1 LYS 199 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 1uw5B1 LYS 199 HD3 0.02 0.08 -0.20 -0.04 1.68 1.54 1uw5B1 LYS 199 HE2 0.03 -0.11 0.14 -0.04 2.99 3.01 1uw5B1 LYS 199 HE3 0.03 -0.07 0.02 -0.04 2.99 2.94 1uw5B1 PHE 200 H 0.24 0.13 -0.02 -0.55 8.34 8.13 1uw5B1 PHE 200 HA 0.27 0.29 0.67 -0.75 4.62 5.10 1uw5B1 PHE 200 HB2 0.27 0.10 -0.20 -0.04 3.15 3.27 1uw5B1 PHE 200 HB3 0.16 -0.10 0.06 -0.04 3.06 3.14 1uw5B1 PHE 200 HD2 0.25 -0.06 -0.08 -0.04 7.28 7.35 1uw5B1 PHE 200 HE2 -0.21 -0.01 -0.13 -0.04 7.38 6.99 1uw5B1 PHE 200 HZ -0.61 0.08 -0.09 -0.04 7.32 6.66 1uw5B1 LYS 201 H 0.00 0.67 0.20 -0.55 8.42 8.74 1uw5B1 LYS 201 HA 0.12 0.02 0.75 -0.75 4.32 4.46 1uw5B1 TRP 202 H 0.26 0.22 0.20 -0.55 7.97 8.11 1uw5B1 TRP 202 HA 0.01 0.12 0.74 -0.75 4.62 4.74 1uw5B1 TRP 202 HB2 -0.46 0.09 -0.36 -0.04 3.23 2.46 1uw5B1 TRP 202 HB3 0.22 -0.06 -0.10 -0.04 3.23 3.25 1uw5B1 TRP 202 HD1 0.22 0.11 -0.37 -0.04 7.22 7.14 1uw5B1 TRP 202 HE1 0.19 0.01 -0.01 -0.04 10.20 10.35 1uw5B1 TRP 202 HE3 -0.38 -0.04 -0.11 -0.04 7.59 7.01 1uw5B1 TRP 202 HZ2 0.15 0.00 0.03 -0.04 7.44 7.58 1uw5B1 TRP 202 HZ3 0.14 -0.00 -0.03 -0.04 7.13 7.20 1uw5B1 TRP 202 HH2 0.25 0.23 0.10 -0.04 7.19 7.72 1uw5B1 TRP 203 H 0.32 0.21 0.14 -0.55 7.97 8.09 1uw5B1 TRP 203 HA 0.14 -0.04 0.30 -0.75 4.62 4.27 1uw5B1 TRP 203 HB2 0.04 0.02 0.16 -0.04 3.23 3.42 1uw5B1 TRP 203 HB3 0.13 0.06 0.15 -0.04 3.23 3.53 1uw5B1 TRP 203 HD1 0.04 -0.00 0.04 -0.04 7.22 7.26 1uw5B1 TRP 203 HE1 0.03 0.01 0.02 -0.04 10.20 10.21 1uw5B1 TRP 203 HE3 0.13 0.02 -0.18 -0.04 7.59 7.52 1uw5B1 TRP 203 HZ2 0.03 -0.00 0.00 -0.04 7.44 7.43 1uw5B1 TRP 203 HZ3 0.07 0.03 -0.03 -0.04 7.13 7.16 1uw5B1 TRP 203 HH2 0.04 0.01 -0.00 -0.04 7.19 7.19 1uw5B1 GLY 204 H -0.45 0.08 0.27 -0.55 8.43 7.79 1uw5B1 GLY 204 HA2 -0.68 -0.01 0.40 -0.51 4.01 3.21 1uw5B1 GLY 204 HA3 -0.40 0.17 0.44 -0.51 4.01 3.70 1uw5B1 LEU 205 H 0.14 0.46 -0.16 -0.55 8.37 8.28 1uw5B1 LEU 205 HA -0.05 0.23 1.04 -0.75 4.35 4.81 1uw5B1 LEU 205 HB2 0.09 0.06 -0.09 -0.04 1.64 1.65 1uw5B1 LEU 205 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.54 1uw5B1 LEU 205 HG -0.01 0.02 -0.38 -0.04 1.64 1.23 1uw5B1 LEU 205 HD13 -0.25 0.04 -0.08 -0.04 0.93 0.60 1uw5B1 LEU 205 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.76 1uw5B1 GLN 206 H 0.12 0.09 0.17 -0.55 8.47 8.31 1uw5B1 GLN 206 HA 0.31 0.24 0.43 -0.75 4.36 4.58 1uw5B1 GLN 206 HB2 0.14 -0.02 0.27 -0.04 2.15 2.49 1uw5B1 GLN 206 HB3 0.05 -0.14 0.21 -0.04 2.02 2.10 1uw5B1 GLN 206 HG2 0.12 -0.03 -0.13 -0.04 2.40 2.32 1uw5B1 GLN 206 HG3 0.19 0.20 0.05 -0.04 2.39 2.79 1uw5B1 GLN 206 HE21 0.04 0.06 -0.01 -0.04 6.97 7.01 1uw5B1 GLN 206 HE22 0.06 0.02 -0.06 -0.04 7.69 7.68 1uw5B1 ASN 207 H 0.00 0.11 0.02 -0.55 8.53 8.11 1uw5B1 ASN 207 HA 0.03 0.07 0.40 -0.75 4.76 4.51 1uw5B1 ASN 207 HB2 -0.04 0.00 0.04 -0.04 2.88 2.84 1uw5B1 ASN 207 HB3 -0.02 0.05 0.04 -0.04 2.79 2.82 1uw5B1 ASN 207 HD21 -0.04 0.04 0.04 -0.04 7.03 7.03 1uw5B1 ASN 207 HD22 -0.06 -0.04 0.05 -0.04 7.74 7.66 1uw5B1 LYS 208 H -0.06 0.07 -0.33 -0.55 8.42 7.54 1uw5B1 LYS 208 HA -0.07 0.02 0.39 -0.75 4.32 3.91 1uw5B1 LYS 208 HB2 -0.15 -0.03 0.09 -0.04 1.87 1.74 1uw5B1 LYS 208 HB3 -0.17 0.14 0.07 -0.04 1.79 1.78 1uw5B1 LYS 208 HG2 -0.38 -0.02 -0.01 -0.04 1.46 1.00 1uw5B1 LYS 208 HG3 -0.27 -0.03 0.04 -0.04 1.46 1.16 1uw5B1 LYS 208 HD2 -0.37 0.03 0.03 -0.04 1.69 1.34 1uw5B1 LYS 208 HD3 -0.66 0.04 -0.04 -0.04 1.68 0.99 1uw5B1 LYS 208 HE2 -0.62 0.01 -0.01 -0.04 2.99 2.33 1uw5B1 LYS 208 HE3 -2.28 -0.02 -0.04 -0.04 2.99 0.61 1uw5B1 VAL 209 H -0.04 0.79 0.04 -0.55 8.24 8.48 1uw5B1 VAL 209 HA 0.03 0.01 0.55 -0.75 4.13 3.97 1uw5B1 VAL 209 HB -0.31 0.09 0.08 -0.04 2.12 1.94 1uw5B1 VAL 209 HG13 -0.84 -0.01 -0.15 -0.04 0.97 -0.07 1uw5B1 VAL 209 HG23 -0.51 0.01 -0.03 -0.04 0.95 0.38 1uw5B1 GLU 210 H 0.08 0.83 0.09 -0.55 8.60 9.05 1uw5B1 GLU 210 HA 0.12 0.00 0.36 -0.75 4.29 4.02 1uw5B1 GLU 210 HB2 0.10 0.04 0.11 -0.04 2.09 2.29 1uw5B1 GLU 210 HB3 0.16 -0.02 -0.00 -0.04 1.99 2.08 1uw5B1 GLU 210 HG2 0.16 -0.05 -0.09 -0.04 2.34 2.33 1uw5B1 GLU 210 HG3 0.16 0.13 -0.03 -0.04 2.34 2.56 1uw5B1 ASN 211 H 0.08 0.63 -0.21 -0.55 8.53 8.48 1uw5B1 ASN 211 HA 0.12 0.01 0.42 -0.75 4.76 4.56 1uw5B1 ASN 211 HB2 0.04 0.22 0.17 -0.04 2.88 3.27 1uw5B1 ASN 211 HB3 0.05 -0.05 -0.01 -0.04 2.79 2.74 1uw5B1 ASN 211 HD21 0.00 -0.07 -0.00 -0.04 7.03 6.92 1uw5B1 ASN 211 HD22 0.01 0.06 -0.05 -0.04 7.74 7.72 1uw5B1 PHE 212 H 0.22 0.48 -0.13 -0.55 8.34 8.35 1uw5B1 PHE 212 HA 0.03 0.01 0.45 -0.75 4.62 4.36 1uw5B1 PHE 212 HB2 0.13 0.03 0.15 -0.04 3.15 3.42 1uw5B1 PHE 212 HB3 0.04 0.08 0.25 -0.04 3.06 3.39 1uw5B1 PHE 212 HD2 0.03 0.04 -0.06 -0.04 7.28 7.26 1uw5B1 PHE 212 HE2 -0.06 -0.09 -0.03 -0.04 7.38 7.16 1uw5B1 PHE 212 HZ -0.11 0.03 -0.00 -0.04 7.32 7.19 1uw5B1 ILE 213 H 0.15 0.70 -0.12 -0.55 8.25 8.42 1uw5B1 ILE 213 HA -0.24 0.00 0.43 -0.75 4.18 3.62 1uw5B1 ILE 213 HB -0.02 0.14 0.14 -0.04 1.89 2.11 1uw5B1 ILE 213 HG12 0.16 -0.06 -0.02 -0.04 1.49 1.54 1uw5B1 ILE 213 HG13 0.20 0.17 0.07 -0.04 1.21 1.61 1uw5B1 ILE 213 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1uw5B1 ILE 213 HD13 0.21 -0.02 -0.09 -0.04 0.88 0.94 1uw5B1 HIS 214 H 0.05 0.53 -0.18 -0.55 8.41 8.26 1uw5B1 HIS 214 HA -0.04 0.01 0.44 -0.75 4.63 4.27 1uw5B1 HIS 214 HB2 0.02 0.15 0.15 -0.04 3.26 3.54 1uw5B1 HIS 214 HB3 0.07 -0.04 -0.04 -0.04 3.20 3.15 1uw5B1 HIS 214 HD2 0.04 0.06 -0.04 -0.04 6.97 6.99 1uw5B1 HIS 214 HE1 0.14 0.10 0.07 -0.04 7.75 8.02 1uw5B1 LYS 215 H -0.04 0.49 -0.26 -0.55 8.42 8.06 1uw5B1 LYS 215 HA -0.04 0.04 0.56 -0.75 4.32 4.13 1uw5B1 LYS 215 HB2 -0.10 0.13 0.18 -0.04 1.87 2.05 1uw5B1 LYS 215 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.64 1uw5B1 LYS 215 HG2 0.02 0.11 0.03 -0.04 1.46 1.58 1uw5B1 LYS 215 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 1uw5B1 LYS 215 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1uw5B1 LYS 215 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1uw5B1 LYS 215 HE2 0.06 0.02 -0.17 -0.04 2.99 2.86 1uw5B1 LYS 215 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 1uw5B1 GLN 216 H -0.37 0.47 -0.14 -0.55 8.47 7.89 1uw5B1 GLN 216 HA -0.25 0.09 0.71 -0.75 4.36 4.15 1uw5B1 GLN 216 HB2 -0.43 0.05 0.12 -0.04 2.15 1.84 1uw5B1 GLN 216 HB3 -0.28 -0.01 0.04 -0.04 2.02 1.73 1uw5B1 GLN 216 HG2 -1.15 0.21 0.06 -0.04 2.40 1.48 1uw5B1 GLN 216 HG3 -0.72 -0.04 0.00 -0.04 2.39 1.59 1uw5B1 GLN 216 HE21 -0.08 0.01 -0.00 -0.04 6.97 6.85 1uw5B1 GLN 216 HE22 -0.31 -0.02 0.01 -0.04 7.69 7.32 1uw5B1 GLU 217 H -0.31 0.72 -0.02 -0.55 8.60 8.44 1uw5B1 GLU 217 HA -0.46 0.02 0.38 -0.75 4.29 3.47 1uw5B1 GLU 217 HB2 -0.39 0.15 0.17 -0.04 2.09 1.98 1uw5B1 GLU 217 HB3 -0.97 -0.03 -0.12 -0.04 1.99 0.83 1uw5B1 GLU 217 HG2 -0.27 0.04 -0.07 -0.04 2.34 2.01 1uw5B1 GLU 217 HG3 -0.28 -0.03 -0.07 -0.04 2.34 1.91 1uw5B1 ARG 218 H -0.39 0.51 -0.27 -0.55 8.46 7.76 1uw5B1 ARG 218 HA -0.66 -0.01 0.39 -0.75 4.34 3.29 1uw5B1 ARG 218 HB2 -0.03 0.03 0.08 -0.04 1.90 1.93 1uw5B1 ARG 218 HB3 -0.08 0.12 0.07 -0.04 1.80 1.87 1uw5B1 ARG 218 HG2 0.00 0.02 -0.25 -0.04 1.67 1.41 1uw5B1 ARG 218 HG3 0.10 -0.07 -0.01 -0.04 1.67 1.65 1uw5B1 ARG 218 HD2 0.18 -0.01 -0.06 -0.04 3.22 3.29 1uw5B1 ARG 218 HD3 0.05 0.03 -0.06 -0.04 3.22 3.20 1uw5B1 ARG 219 H -0.20 0.34 -0.42 -0.55 8.46 7.62 1uw5B1 ARG 219 HA -0.04 0.06 0.55 -0.75 4.34 4.15 1uw5B1 ARG 219 HB2 -0.07 -0.00 0.14 -0.04 1.90 1.93 1uw5B1 ARG 219 HB3 -0.13 0.15 0.24 -0.04 1.80 2.01 1uw5B1 ARG 219 HG2 -0.06 0.01 -0.23 -0.04 1.67 1.35 1uw5B1 ARG 219 HG3 -0.03 -0.10 0.05 -0.04 1.67 1.55 1uw5B1 ARG 219 HD2 -0.05 -0.05 0.03 -0.04 3.22 3.10 1uw5B1 ARG 219 HD3 -0.09 0.03 0.03 -0.04 3.22 3.16 1uw5B1 LEU 220 H -0.21 0.44 -0.23 -0.55 8.37 7.82 1uw5B1 LEU 220 HA -0.00 0.03 0.35 -0.75 4.35 3.97 1uw5B1 LEU 220 HB2 -0.14 0.12 0.11 -0.04 1.64 1.68 1uw5B1 LEU 220 HB3 -0.16 0.07 0.14 -0.04 1.64 1.65 1uw5B1 LEU 220 HG 0.02 -0.08 -0.12 -0.04 1.64 1.41 1uw5B1 LEU 220 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 1uw5B1 LEU 220 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.66 1uw5B1 PHE 221 H -0.23 0.72 0.04 -0.55 8.34 8.32 1uw5B1 PHE 221 HA 0.14 -0.02 0.33 -0.75 4.62 4.32 1uw5B1 PHE 221 HB2 -0.03 0.08 0.00 -0.04 3.15 3.16 1uw5B1 PHE 221 HB3 0.17 -0.06 -0.01 -0.04 3.06 3.12 1uw5B1 PHE 221 HD2 -0.12 -0.06 -0.08 -0.04 7.28 6.99 1uw5B1 PHE 221 HE2 -0.11 0.00 -0.06 -0.04 7.38 7.17 1uw5B1 PHE 221 HZ -0.08 -0.02 -0.11 -0.04 7.32 7.06 1uw5B1 THR 222 H 0.11 0.28 -0.83 -0.55 8.28 7.28 1uw5B1 THR 222 HA 0.17 -0.05 0.30 -0.75 4.39 4.06 1uw5B1 THR 222 HB 0.04 0.19 0.22 -0.04 4.32 4.73 1uw5B1 THR 222 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 1uw5B1 ASN 223 H 0.06 0.66 0.12 -0.55 8.53 8.83 1uw5B1 ASN 223 HA -0.02 0.04 0.41 -0.75 4.76 4.44 1uw5B1 ASN 223 HB2 0.02 0.04 0.17 -0.04 2.88 3.08 1uw5B1 ASN 223 HB3 -0.02 -0.02 0.02 -0.04 2.79 2.73 1uw5B1 ASN 223 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.91 1uw5B1 ASN 223 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.68 1uw5B1 PHE 224 H 0.18 0.69 -0.12 -0.55 8.34 8.54 1uw5B1 PHE 224 HA -0.16 0.00 0.30 -0.75 4.62 4.01 1uw5B1 PHE 224 HB2 -0.04 0.07 0.01 -0.04 3.15 3.16 1uw5B1 PHE 224 HB3 -0.11 0.05 0.05 -0.04 3.06 3.00 1uw5B1 PHE 224 HD2 -0.60 0.03 -0.16 -0.04 7.28 6.51 1uw5B1 PHE 224 HE2 -0.15 0.01 -0.33 -0.04 7.38 6.87 1uw5B1 PHE 224 HZ -0.15 0.06 -0.07 -0.04 7.32 7.12 1uw5B1 HIS 225 H 0.21 0.57 -0.16 -0.55 8.41 8.48 1uw5B1 HIS 225 HA -0.08 -0.04 0.52 -0.75 4.63 4.27 1uw5B1 HIS 225 HB2 0.12 0.21 0.10 -0.04 3.26 3.66 1uw5B1 HIS 225 HB3 0.10 -0.07 -0.00 -0.04 3.20 3.18 1uw5B1 HIS 225 HD2 0.38 -0.05 -0.07 -0.04 6.97 7.18 1uw5B1 HIS 225 HE1 -0.03 -0.04 -0.04 -0.04 7.75 7.60 1uw5B1 ARG 226 H -0.01 0.49 -0.23 -0.55 8.46 8.17 1uw5B1 ARG 226 HA -0.07 -0.03 0.64 -0.75 4.34 4.12 1uw5B1 ARG 226 HB2 -0.10 0.13 0.25 -0.04 1.90 2.15 1uw5B1 ARG 226 HB3 -0.12 0.19 0.14 -0.04 1.80 1.96 1uw5B1 ARG 226 HG2 -0.05 0.09 0.17 -0.04 1.67 1.84 1uw5B1 ARG 226 HG3 -0.00 -0.07 0.10 -0.04 1.67 1.66 1uw5B1 ARG 226 HD2 0.02 -0.06 -0.09 -0.04 3.22 3.05 1uw5B1 ARG 226 HD3 -0.00 0.03 -0.11 -0.04 3.22 3.10 1uw5B1 GLN 227 H -0.38 0.73 0.00 -0.55 8.47 8.28 1uw5B1 GLN 227 HA -0.91 0.02 0.54 -0.75 4.36 3.26 1uw5B1 GLN 227 HB2 -2.52 -0.06 0.00 -0.04 2.15 -0.46 1uw5B1 GLN 227 HB3 -0.71 0.00 0.05 -0.04 2.02 1.32 1uw5B1 GLN 227 HG2 -0.57 0.15 0.16 -0.04 2.40 2.10 1uw5B1 GLN 227 HG3 -0.93 -0.07 -0.04 -0.04 2.39 1.30 1uw5B1 GLN 227 HE21 -0.08 -0.04 -0.10 -0.04 6.97 6.72 1uw5B1 GLN 227 HE22 -0.20 0.29 -0.01 -0.04 7.69 7.72 1uw5B1 LEU 228 H -0.61 0.86 -0.02 -0.55 8.37 8.06 1uw5B1 LEU 228 HA -0.17 -0.02 0.19 -0.75 4.35 3.59 1uw5B1 LEU 228 HB2 -0.71 0.06 -0.01 -0.04 1.64 0.93 1uw5B1 LEU 228 HB3 -0.10 0.06 0.02 -0.04 1.64 1.58 1uw5B1 LEU 228 HG -0.35 -0.03 -0.14 -0.04 1.64 1.08 1uw5B1 LEU 228 HD13 -0.60 -0.03 -0.30 -0.04 0.93 -0.04 1uw5B1 LEU 228 HD23 0.18 -0.02 -0.28 -0.04 0.89 0.73 1uw5B1 PHE 229 H 0.03 0.49 -0.43 -0.55 8.34 7.88 1uw5B1 PHE 229 HA 0.17 -0.01 0.52 -0.75 4.62 4.54 1uw5B1 PHE 229 HB2 0.04 -0.04 0.06 -0.04 3.15 3.17 1uw5B1 PHE 229 HB3 -0.10 0.18 0.17 -0.04 3.06 3.27 1uw5B1 PHE 229 HD2 0.02 0.02 -0.10 -0.04 7.28 7.18 1uw5B1 PHE 229 HE2 0.14 0.05 -0.02 -0.04 7.38 7.51 1uw5B1 PHE 229 HZ 0.05 -0.04 -0.20 -0.04 7.32 7.09 1uw5B1 CYS 230 H -0.24 0.69 -0.01 -0.55 8.50 8.39 1uw5B1 CYS 230 HA -1.54 -0.05 0.38 -0.75 4.58 2.62 1uw5B1 CYS 230 HB2 -0.55 0.10 0.10 -0.04 2.97 2.58 1uw5B1 CYS 230 HB3 -0.47 0.06 0.16 -0.04 2.97 2.68 1uw5B1 TRP 231 H -0.05 0.30 -1.19 -0.55 7.97 6.49 1uw5B1 TRP 231 HA -0.18 0.16 0.89 -0.75 4.62 4.73 1uw5B1 TRP 231 HB2 0.17 0.18 -0.04 -0.04 3.23 3.50 1uw5B1 TRP 231 HB3 0.17 -0.16 0.10 -0.04 3.23 3.30 1uw5B1 TRP 231 HD1 -0.13 0.20 -0.31 -0.04 7.22 6.93 1uw5B1 TRP 231 HE1 -0.05 -0.01 -0.10 -0.04 10.20 10.00 1uw5B1 TRP 231 HE3 0.10 -0.03 -0.19 -0.04 7.59 7.43 1uw5B1 TRP 231 HZ2 -0.03 0.02 -0.10 -0.04 7.44 7.29 1uw5B1 TRP 231 HZ3 -0.10 -0.03 -0.03 -0.04 7.13 6.93 1uw5B1 TRP 231 HH2 -0.04 0.01 -0.15 -0.04 7.19 6.96 1uw5B1 LEU 232 H -0.25 0.55 -0.17 -0.55 8.37 7.96 1uw5B1 LEU 232 HA -1.10 0.07 0.37 -0.75 4.35 2.94 1uw5B1 LEU 232 HB2 -0.34 0.31 0.21 -0.04 1.64 1.78 1uw5B1 LEU 232 HB3 -0.16 -0.14 0.13 -0.04 1.64 1.42 1uw5B1 LEU 232 HG -0.43 -0.09 -0.11 -0.04 1.64 0.97 1uw5B1 LEU 232 HD13 -0.96 -0.01 0.03 -0.04 0.93 -0.05 1uw5B1 LEU 232 HD23 -0.19 0.01 0.00 -0.04 0.89 0.67 1uw5B1 ASP 233 H -0.07 0.19 -0.13 -0.55 8.40 7.85 1uw5B1 ASP 233 HA -0.24 0.01 0.22 -0.75 4.63 3.86 1uw5B1 ASP 233 HB2 -0.01 0.12 0.02 -0.04 2.71 2.81 1uw5B1 ASP 233 HB3 -0.08 0.06 0.12 -0.04 2.70 2.76 1uw5B1 LYS 234 H -0.25 0.34 -0.70 -0.55 8.42 7.26 1uw5B1 LYS 234 HA -0.15 0.14 0.83 -0.75 4.32 4.38 1uw5B1 LYS 234 HB2 -0.24 0.18 0.08 -0.04 1.87 1.85 1uw5B1 LYS 234 HB3 -0.21 -0.01 0.00 -0.04 1.79 1.53 1uw5B1 LYS 234 HG2 -0.08 -0.00 -0.03 -0.04 1.46 1.31 1uw5B1 LYS 234 HG3 -0.08 -0.12 -0.14 -0.04 1.46 1.08 1uw5B1 LYS 234 HD2 -0.22 0.03 -0.02 -0.04 1.69 1.45 1uw5B1 LYS 234 HD3 -0.11 -0.02 -0.03 -0.04 1.68 1.49 1uw5B1 LYS 234 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.86 1uw5B1 LYS 234 HE3 -0.12 0.06 0.01 -0.04 2.99 2.89 1uw5B1 TRP 235 H -0.70 0.42 0.08 -0.55 7.97 7.23 1uw5B1 TRP 235 HA -0.31 0.20 0.90 -0.75 4.62 4.66 1uw5B1 TRP 235 HB2 -0.23 -0.06 -0.03 -0.04 3.23 2.87 1uw5B1 TRP 235 HB3 -1.04 0.02 -0.07 -0.04 3.23 2.10 1uw5B1 TRP 235 HD1 -0.41 0.03 -0.03 -0.04 7.22 6.77 1uw5B1 TRP 235 HE1 -0.02 0.39 -0.22 -0.04 10.20 10.30 1uw5B1 TRP 235 HE3 -0.08 0.00 -0.25 -0.04 7.59 7.21 1uw5B1 TRP 235 HZ2 0.02 0.07 -0.14 -0.04 7.44 7.35 1uw5B1 TRP 235 HZ3 -0.01 -0.07 -0.12 -0.04 7.13 6.89 1uw5B1 TRP 235 HH2 0.07 -0.08 -0.18 -0.04 7.19 6.97 1uw5B1 VAL 236 H -0.66 0.48 0.08 -0.55 8.24 7.59 1uw5B1 VAL 236 HA -0.44 0.02 0.26 -0.75 4.13 3.22 1uw5B1 VAL 236 HB -0.77 0.07 0.04 -0.04 2.12 1.42 1uw5B1 VAL 236 HG13 -0.24 0.00 -0.19 -0.04 0.97 0.50 1uw5B1 VAL 236 HG23 -0.29 -0.02 0.03 -0.04 0.95 0.63 1uw5B1 ASP 237 H -0.14 0.12 -0.35 -0.55 8.40 7.49 1uw5B1 ASP 237 HA -0.04 0.26 1.06 -0.75 4.63 5.15 1uw5B1 ASP 237 HB2 -0.05 0.02 0.04 -0.04 2.71 2.68 1uw5B1 ASP 237 HB3 -0.03 -0.02 0.17 -0.04 2.70 2.78 1uw5B1 LEU 238 H 0.05 0.46 -0.34 -0.55 8.37 7.99 1uw5B1 LEU 238 HA 0.03 0.15 0.66 -0.75 4.35 4.43 1uw5B1 LEU 238 HB2 0.11 0.15 0.11 -0.04 1.64 1.97 1uw5B1 LEU 238 HB3 0.08 0.00 0.02 -0.04 1.64 1.70 1uw5B1 LEU 238 HG 0.03 0.00 -0.06 -0.04 1.64 1.57 1uw5B1 LEU 238 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1uw5B1 LEU 238 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.86 1uw5B1 THR 239 H 0.03 0.09 0.15 -0.55 8.28 7.99 1uw5B1 THR 239 HA 0.03 0.29 0.77 -0.75 4.39 4.72 1uw5B1 THR 239 HB 0.02 0.07 0.13 -0.04 4.32 4.50 1uw5B1 THR 239 HG23 0.01 0.03 -0.04 -0.04 1.22 1.19 1uw5B1 ASP 241 HA 0.01 -0.03 0.35 -0.75 4.63 4.21 1uw5B1 ASP 241 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 1uw5B1 ASP 241 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 1uw5B1 ASP 242 H 0.02 0.08 -1.15 -0.55 8.40 6.81 1uw5B1 ASP 242 HA 0.02 0.03 0.39 -0.75 4.63 4.31 1uw5B1 ILE 243 H 0.03 0.38 0.12 -0.55 8.25 8.23 1uw5B1 ILE 243 HA 0.04 0.10 0.43 -0.75 4.18 3.99 1uw5B1 ILE 243 HB 0.02 -0.04 -0.05 -0.04 1.89 1.77 1uw5B1 ILE 243 HG12 0.05 0.08 -0.04 -0.04 1.49 1.55 1uw5B1 ILE 243 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.13 1uw5B1 ILE 243 HG23 0.00 0.01 -0.23 -0.04 0.93 0.67 1uw5B1 ILE 243 HD13 0.12 0.00 -0.09 -0.04 0.88 0.87 1uw5B1 ARG 244 H 0.01 0.09 -0.09 -0.55 8.46 7.93 1uw5B1 ARG 244 HA -0.00 0.06 0.26 -0.75 4.34 3.90 1uw5B1 ARG 244 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 1uw5B1 ARG 244 HB3 0.01 0.00 0.09 -0.04 1.80 1.86 1uw5B1 ARG 244 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 1uw5B1 ARG 244 HG3 0.01 0.02 0.05 -0.04 1.67 1.72 1uw5B1 ARG 244 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 1uw5B1 ARG 244 HD3 0.02 0.03 -0.01 -0.04 3.22 3.21 1uw5B1 ARG 245 H 0.01 0.32 -0.59 -0.55 8.46 7.64 1uw5B1 ARG 245 HA -0.00 -0.02 0.36 -0.75 4.34 3.92 1uw5B1 GLU 247 HA -0.04 -0.09 0.31 -0.75 4.29 3.71 1uw5B1 GLU 247 HB2 -0.02 0.09 0.01 -0.04 2.09 2.13 1uw5B1 GLU 247 HB3 -0.03 -0.07 -0.00 -0.04 1.99 1.84 1uw5B1 GLU 247 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 1uw5B1 GLU 247 HG3 -0.01 -0.06 -0.21 -0.04 2.34 2.02 1uw5B1 GLU 248 H -0.02 0.56 -0.59 -0.55 8.60 8.00 1uw5B1 GLU 248 HA -0.02 -0.03 0.42 -0.75 4.29 3.90 1uw5B1 GLU 249 H -0.03 0.58 0.19 -0.55 8.60 8.80 1uw5B1 GLU 249 HA -0.03 0.01 0.44 -0.75 4.29 3.96 1uw5B1 THR 250 H -0.05 0.19 -0.29 -0.55 8.28 7.59 1uw5B1 THR 250 HA -0.05 -0.03 0.44 -0.75 4.39 4.00 1uw5B1 THR 250 HB -0.06 0.13 0.11 -0.04 4.32 4.46 1uw5B1 THR 250 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.07 1uw5B1 LYS 251 H -0.04 0.72 0.03 -0.55 8.42 8.58 1uw5B1 LYS 251 HA -0.04 -0.06 0.49 -0.75 4.32 3.96 1uw5B1 ARG 252 H -0.03 0.38 -0.21 -0.55 8.46 8.05 1uw5B1 ARG 252 HA -0.03 -0.01 0.30 -0.75 4.34 3.85 1uw5B1 GLN 253 H -0.03 0.59 0.08 -0.55 8.47 8.56 1uw5B1 GLN 253 HA -0.03 -0.04 0.31 -0.75 4.36 3.84 1uw5B1 GLN 253 HB2 -0.04 0.01 0.14 -0.04 2.15 2.22 1uw5B1 GLN 253 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 1uw5B1 GLN 253 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.29 1uw5B1 GLN 253 HG3 -0.03 0.03 0.03 -0.04 2.39 2.38 1uw5B1 GLN 253 HE21 -0.07 -0.03 -0.07 -0.04 6.97 6.77 1uw5B1 GLN 253 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 1uw5B1 LEU 254 H -0.03 0.56 -0.04 -0.55 8.37 8.30 1uw5B1 LEU 254 HA -0.02 0.02 0.43 -0.75 4.35 4.02 1uw5B1 LEU 254 HB2 -0.03 0.00 0.18 -0.04 1.64 1.75 1uw5B1 LEU 254 HB3 -0.01 0.25 0.13 -0.04 1.64 1.97 1uw5B1 LEU 254 HG -0.03 0.10 0.04 -0.04 1.64 1.71 1uw5B1 LEU 254 HD13 -0.02 -0.05 -0.16 -0.04 0.93 0.66 1uw5B1 LEU 254 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.68 1uw5B1 ASP 255 H -0.03 0.45 -0.09 -0.55 8.40 8.18 1uw5B1 ASP 255 HA -0.04 -0.04 0.32 -0.75 4.63 4.12 1uw5B1 ASP 255 HB2 -0.03 0.10 0.20 -0.04 2.71 2.94 1uw5B1 ASP 255 HB3 -0.03 -0.11 0.06 -0.04 2.70 2.58 1uw5B1 GLU 256 H -0.03 0.46 -0.38 -0.55 8.60 8.11 1uw5B1 GLU 256 HA -0.03 -0.02 0.45 -0.75 4.29 3.94 1uw5B1 ARG 258 HA -0.03 -0.18 0.30 -0.75 4.34 3.67 1uw5B1 ARG 258 HB2 -0.04 0.14 -0.02 -0.04 1.90 1.93 1uw5B1 ARG 258 HB3 -0.08 0.01 -0.15 -0.04 1.80 1.55 1uw5B1 ARG 258 HG2 -0.13 -0.07 -0.27 -0.04 1.67 1.16 1uw5B1 ARG 258 HG3 -0.05 -0.00 -0.16 -0.04 1.67 1.42 1uw5B1 ARG 258 HD2 -0.18 0.04 -0.57 -0.04 3.22 2.46 1uw5B1 ARG 258 HD3 -0.01 0.01 -0.52 -0.04 3.22 2.66 1uw5B1 GLN 259 H -0.04 0.40 -0.79 -0.55 8.47 7.49 1uw5B1 GLN 259 HA -0.04 0.01 0.68 -0.75 4.36 4.25 1uw5B1 LYS 260 H -0.03 0.80 0.37 -0.55 8.42 9.01 1uw5B1 LYS 260 HA -0.02 0.11 0.34 -0.75 4.32 3.99 1uw5B1 ASP 261 H -0.02 0.15 -0.32 -0.55 8.40 7.66 1uw5B1 ASP 261 HA -0.01 0.13 0.66 -0.75 4.63 4.66 1uw5B1 ASP 261 HB2 -0.02 0.01 -0.06 -0.04 2.71 2.60 1uw5B1 ASP 261 HB3 -0.01 0.22 0.04 -0.04 2.70 2.91 1uw5B1 PRO 262 HA -0.01 0.06 0.57 -0.51 4.44 4.56 1uw5B1 PRO 262 HB2 -0.00 0.11 0.07 -0.04 2.28 2.42 1uw5B1 PRO 262 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 1uw5B1 PRO 262 HG2 -0.00 0.09 -0.09 -0.04 2.03 1.98 1uw5B1 PRO 262 HG3 -0.00 -0.02 0.04 -0.04 2.03 2.00 1uw5B1 PRO 262 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 1uw5B1 PRO 262 HD3 -0.01 0.11 0.18 -0.04 3.65 3.90 1uw5B1 VAL 263 H -0.01 0.04 0.12 -0.55 8.24 7.86 1uw5B1 VAL 263 HA -0.00 0.16 0.12 -0.75 4.13 3.65 1uw5B1 VAL 263 HB -0.00 -0.09 0.12 -0.04 2.12 2.10 1uw5B1 VAL 263 HG13 -0.00 0.02 -0.26 -0.04 0.97 0.69 1uw5B1 VAL 263 HG23 -0.01 -0.00 0.09 -0.04 0.95 0.99 1uw5B1 LYS 264 H 0.00 0.28 -0.11 -0.55 8.42 8.03 1uw5B1 LYS 264 HA 0.00 0.10 0.63 -0.75 4.32 4.30 1uw5B1 LYS 264 HB2 0.01 -0.13 0.11 -0.04 1.87 1.82 1uw5B1 LYS 264 HB3 0.00 -0.05 -0.21 -0.04 1.79 1.50 1uw5B1 LYS 264 HG2 0.00 0.01 -0.42 -0.04 1.46 1.01 1uw5B1 LYS 264 HG3 0.01 0.15 -0.26 -0.04 1.46 1.32 1uw5B1 LYS 264 HD2 -0.00 -0.16 -0.13 -0.04 1.69 1.36 1uw5B1 LYS 264 HD3 -0.00 0.12 -0.09 -0.04 1.68 1.67 1uw5B1 LYS 264 HE2 -0.00 0.33 0.04 -0.04 2.99 3.31 1uw5B1 LYS 264 HE3 -0.00 -0.13 -0.05 -0.04 2.99 2.77 1uw5B1 GLY 265 H 0.01 0.05 0.09 -0.55 8.43 8.02 1uw5B1 GLY 265 HA2 0.01 0.09 0.25 -0.51 4.01 3.85 1uw5B1 GLY 265 HA3 0.01 0.15 0.49 -0.51 4.01 4.14 1uw5B1 THR 267 HA -0.00 -0.06 0.22 -0.75 4.39 3.80 1uw5B1 THR 267 HB 0.00 0.03 -0.08 -0.04 4.32 4.23 1uw5B1 THR 267 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 1uw5B1 ALA 268 H 0.01 0.09 -0.09 -0.55 8.40 7.86 1uw5B1 ALA 268 HA 0.04 0.30 1.14 -0.75 4.34 5.06 1uw5B1 ALA 268 HB3 0.12 -0.09 0.10 -0.04 1.41 1.49 1uw5B1 ASP 269 H 0.24 0.13 0.05 -0.55 8.40 8.27 1uw5B1 ASP 269 HA 0.08 0.20 0.03 -0.75 4.63 4.19 1uw5B1 ASP 269 HB2 0.16 0.01 0.06 -0.04 2.71 2.91 1uw5B1 ASP 269 HB3 0.10 -0.00 0.01 -0.04 2.70 2.76