============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TRP 8 1.040 61.491 73.475 46.054 -99.200 -91.000 TRP6 8 1.020 63.828 73.353 45.710 -99.200 -91.000 PHE 11 1.000 62.926 80.101 37.738 -99.200 -91.000 HIS 13 0.900 72.311 75.252 36.615 -99.200 -91.000 TYR 24 0.840 64.392 72.783 30.343 -99.200 -91.000 HIS 29 0.900 59.882 76.670 38.026 -99.200 -91.000 TYR 35 0.840 53.054 65.325 30.274 -99.200 -91.000 PHE 41 1.000 48.897 63.785 37.659 -99.200 -91.000 HIS 53 0.900 64.372 77.409 50.941 -99.200 -91.000 TRP 68 1.040 64.409 68.874 45.807 -99.200 -91.000 TRP6 68 1.020 63.379 69.920 47.682 -99.200 -91.000 TRP 69 1.040 66.377 69.176 37.880 -99.200 -91.000 TRP6 69 1.020 68.129 70.754 37.932 -99.200 -91.000 HIS 71 0.900 73.966 70.854 38.733 -99.200 -91.000 HIS 74 0.900 71.516 69.612 45.309 -99.200 -91.000 HIS 86 0.900 63.023 62.518 57.230 -99.200 -91.000 HIS 99 0.900 70.486 65.265 35.777 -99.200 -91.000 HIS 102 0.900 73.209 62.774 42.528 -99.200 -91.000 PHE 103 1.000 76.057 64.503 45.270 -99.200 -91.000 PHE 107 1.000 67.422 60.006 46.602 -99.200 -91.000 TRP 119 1.040 80.183 64.059 38.220 -99.200 -91.000 TRP6 119 1.020 80.783 65.971 36.958 -99.200 -91.000 TRP 129 1.040 68.275 49.196 27.485 -99.200 -91.000 TRP6 129 1.020 67.222 48.002 25.737 -99.200 -91.000 HIS 135 0.900 56.380 50.274 39.574 -99.200 -91.000 TYR 144 0.840 64.818 51.489 23.189 -99.200 -91.000 TYR 153 0.840 73.535 61.998 37.418 -99.200 -91.000 PHE 156 1.000 77.555 51.602 45.392 -99.200 -91.000 PHE 157 1.000 72.179 56.938 42.725 -99.200 -91.000 PHE 167 1.000 62.331 53.831 33.173 -99.200 -91.000 TRP 170 1.040 74.536 50.844 26.396 -99.200 -91.000 TRP6 170 1.020 74.927 52.461 24.737 -99.200 -91.000 PHE 171 1.000 74.152 57.230 31.225 -99.200 -91.000 PHE 177 1.000 72.864 56.440 38.271 -99.200 -91.000 PHE 183 1.000 65.275 54.370 46.790 -99.200 -91.000 PHE 191 1.000 60.599 56.722 39.263 -99.200 -91.000 TYR 192 0.840 67.644 59.586 41.153 -99.200 -91.000 PHE 193 1.000 62.613 59.154 34.726 -99.200 -91.000 HIS 197 0.900 73.527 68.487 33.223 -99.200 -91.000 TYR 200 0.840 72.676 67.645 27.558 -99.200 -91.000 TYR 203 0.840 63.245 67.251 33.579 -99.200 -91.000 HIS 204 0.900 60.887 71.613 26.517 -99.200 -91.000 HIS 205 0.900 61.687 61.499 24.948 -99.200 -91.000 TRP 218 1.040 54.302 53.486 42.586 -99.200 -91.000 TRP6 218 1.020 56.096 54.494 43.729 -99.200 -91.000 PHE 229 1.000 55.619 55.555 64.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t0bB1 THR 3 HA -0.01 -0.07 0.20 -0.75 4.39 3.75 1t0bB1 THR 3 HB -0.00 -0.09 0.05 -0.04 4.32 4.24 1t0bB1 THR 3 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13 1t0bB1 PRO 4 HA -0.06 0.02 0.42 -0.51 4.44 4.31 1t0bB1 PRO 4 HB2 0.02 -0.08 -0.05 -0.04 2.28 2.13 1t0bB1 PRO 4 HB3 -0.05 0.36 0.19 -0.04 2.02 2.48 1t0bB1 PRO 4 HG2 0.01 -0.04 0.05 -0.04 2.03 2.01 1t0bB1 PRO 4 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1t0bB1 PRO 4 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1t0bB1 PRO 4 HD3 -0.02 0.10 0.14 -0.04 3.65 3.82 1t0bB1 ILE 5 H 0.00 0.10 0.19 -0.55 8.25 7.99 1t0bB1 ILE 5 HA 0.09 0.11 0.66 -0.75 4.18 4.29 1t0bB1 ILE 5 HB 0.39 -0.08 0.07 -0.04 1.89 2.23 1t0bB1 ILE 5 HG12 0.09 0.06 0.06 -0.04 1.49 1.66 1t0bB1 ILE 5 HG13 0.05 0.04 0.09 -0.04 1.21 1.34 1t0bB1 ILE 5 HG23 0.20 0.01 -0.23 -0.04 0.93 0.86 1t0bB1 ILE 5 HD13 0.17 0.02 -0.02 -0.04 0.88 1.00 1t0bB1 ARG 6 H 0.09 0.17 0.20 -0.55 8.46 8.37 1t0bB1 ARG 6 HA 0.10 0.25 0.84 -0.75 4.34 4.78 1t0bB1 ARG 6 HB2 0.06 -0.10 0.26 -0.04 1.90 2.08 1t0bB1 ARG 6 HB3 0.07 0.07 0.13 -0.04 1.80 2.03 1t0bB1 ARG 6 HG2 0.05 -0.04 0.01 -0.04 1.67 1.65 1t0bB1 ARG 6 HG3 0.06 0.09 -0.02 -0.04 1.67 1.75 1t0bB1 ARG 6 HD2 0.04 0.12 0.10 -0.04 3.22 3.44 1t0bB1 ARG 6 HD3 0.04 -0.07 0.02 -0.04 3.22 3.17 1t0bB1 VAL 7 H 0.10 0.61 0.27 -0.55 8.24 8.67 1t0bB1 VAL 7 HA 0.08 0.31 1.09 -0.75 4.13 4.86 1t0bB1 VAL 7 HB 0.02 0.02 -0.21 -0.04 2.12 1.92 1t0bB1 VAL 7 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 1t0bB1 VAL 7 HG23 0.00 0.00 -0.22 -0.04 0.95 0.70 1t0bB1 VAL 8 H 0.09 0.54 0.33 -0.55 8.24 8.65 1t0bB1 VAL 8 HA 0.07 0.16 0.78 -0.75 4.13 4.39 1t0bB1 VAL 8 HB 0.12 -0.01 0.08 -0.04 2.12 2.27 1t0bB1 VAL 8 HG13 0.12 -0.03 -0.36 -0.04 0.97 0.67 1t0bB1 VAL 8 HG23 0.08 0.01 -0.22 -0.04 0.95 0.79 1t0bB1 VAL 9 H 0.04 0.72 0.28 -0.55 8.24 8.73 1t0bB1 VAL 9 HA 0.09 0.11 1.01 -0.75 4.13 4.58 1t0bB1 VAL 9 HB 0.00 -0.01 0.25 -0.04 2.12 2.32 1t0bB1 VAL 9 HG13 -0.03 -0.04 -0.09 -0.04 0.97 0.77 1t0bB1 VAL 9 HG23 0.00 0.04 -0.10 -0.04 0.95 0.84 1t0bB1 TRP 10 H 0.19 0.85 0.36 -0.55 7.97 8.82 1t0bB1 TRP 10 HA -0.24 0.35 0.96 -0.75 4.62 4.93 1t0bB1 TRP 10 HB2 -0.22 0.06 0.01 -0.04 3.23 3.03 1t0bB1 TRP 10 HB3 -0.58 -0.04 0.19 -0.04 3.23 2.77 1t0bB1 TRP 10 HD1 -0.18 0.04 -0.16 -0.04 7.22 6.88 1t0bB1 TRP 10 HE1 -0.09 0.31 -0.12 -0.04 10.20 10.27 1t0bB1 TRP 10 HE3 -1.33 -0.10 -0.34 -0.04 7.59 5.78 1t0bB1 TRP 10 HZ2 -0.22 0.02 -0.07 -0.04 7.44 7.13 1t0bB1 TRP 10 HZ3 -0.28 -0.10 -0.08 -0.04 7.13 6.63 1t0bB1 TRP 10 HH2 -0.07 -0.07 -0.04 -0.04 7.19 6.97 1t0bB1 ASN 11 H -1.19 0.66 0.41 -0.55 8.53 7.86 1t0bB1 ASN 11 HA -0.20 0.26 1.07 -0.75 4.76 5.14 1t0bB1 ASN 11 HB2 -0.25 0.11 -0.22 -0.04 2.88 2.48 1t0bB1 ASN 11 HB3 -0.71 0.09 0.09 -0.04 2.79 2.22 1t0bB1 ASN 11 HD21 -0.14 -0.10 0.09 -0.04 7.03 6.83 1t0bB1 ASN 11 HD22 0.03 0.12 0.03 -0.04 7.74 7.88 1t0bB1 GLU 12 H -0.03 0.38 0.31 -0.55 8.60 8.71 1t0bB1 GLU 12 HA -0.53 0.11 0.54 -0.75 4.29 3.65 1t0bB1 GLU 12 HB2 0.24 0.11 0.28 -0.04 2.09 2.67 1t0bB1 GLU 12 HB3 0.26 -0.12 0.21 -0.04 1.99 2.30 1t0bB1 GLU 12 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 1t0bB1 GLU 12 HG3 0.05 0.18 0.04 -0.04 2.34 2.58 1t0bB1 PHE 13 H -0.02 0.01 -0.07 -0.55 8.34 7.71 1t0bB1 PHE 13 HA -0.14 -0.10 0.26 -0.75 4.62 3.88 1t0bB1 PHE 13 HB2 -0.45 0.05 -0.22 -0.04 3.15 2.49 1t0bB1 PHE 13 HB3 -0.27 0.14 0.05 -0.04 3.06 2.93 1t0bB1 PHE 13 HD2 -0.09 -0.12 -0.04 -0.04 7.28 6.99 1t0bB1 PHE 13 HE2 0.01 0.05 -0.17 -0.04 7.38 7.23 1t0bB1 PHE 13 HZ 0.01 0.13 -0.17 -0.04 7.32 7.25 1t0bB1 ARG 14 H 0.01 -0.14 -0.11 -0.55 8.46 7.67 1t0bB1 ARG 14 HA -0.17 0.38 0.93 -0.75 4.34 4.73 1t0bB1 ARG 14 HB2 -0.15 -0.20 0.06 -0.04 1.90 1.56 1t0bB1 ARG 14 HB3 -0.15 0.10 -0.04 -0.04 1.80 1.67 1t0bB1 ARG 14 HG2 -0.09 0.14 -0.33 -0.04 1.67 1.35 1t0bB1 ARG 14 HG3 -0.08 -0.06 -0.08 -0.04 1.67 1.42 1t0bB1 ARG 14 HD2 -0.09 0.01 -0.02 -0.04 3.22 3.08 1t0bB1 ARG 14 HD3 -0.12 0.08 0.03 -0.04 3.22 3.18 1t0bB1 HIS 15 H -0.02 -0.01 0.12 -0.55 8.41 7.95 1t0bB1 HIS 15 HA 0.01 0.13 0.37 -0.75 4.63 4.38 1t0bB1 HIS 15 HB2 -0.01 -0.07 0.14 -0.04 3.26 3.29 1t0bB1 HIS 15 HB3 0.01 0.09 0.01 -0.04 3.20 3.26 1t0bB1 HIS 15 HD2 0.46 -0.04 0.05 -0.04 6.97 7.40 1t0bB1 HIS 15 HE1 0.11 0.10 0.01 -0.04 7.75 7.93 1t0bB1 GLU 16 H 0.09 -0.03 -0.35 -0.55 8.60 7.76 1t0bB1 GLU 16 HA 0.08 0.08 -0.00 -0.75 4.29 3.69 1t0bB1 GLU 16 HB2 0.34 -0.01 -0.10 -0.04 2.09 2.28 1t0bB1 GLU 16 HB3 0.19 0.32 -0.00 -0.04 1.99 2.46 1t0bB1 GLU 16 HG2 0.07 0.08 0.05 -0.04 2.34 2.50 1t0bB1 GLU 16 HG3 0.06 0.01 -0.09 -0.04 2.34 2.28 1t0bB1 LYS 17 H -0.13 0.19 -0.59 -0.55 8.42 7.34 1t0bB1 LYS 17 HA -0.14 0.18 0.50 -0.75 4.32 4.11 1t0bB1 LYS 17 HB2 -0.23 0.07 0.07 -0.04 1.87 1.75 1t0bB1 LYS 17 HB3 -0.18 0.01 -0.00 -0.04 1.79 1.58 1t0bB1 LYS 17 HG2 -0.42 0.04 -0.00 -0.04 1.46 1.04 1t0bB1 LYS 17 HG3 -0.93 -0.13 -0.11 -0.04 1.46 0.25 1t0bB1 LYS 17 HD2 -0.37 -0.01 0.12 -0.04 1.69 1.39 1t0bB1 LYS 17 HD3 -0.30 -0.02 0.03 -0.04 1.68 1.35 1t0bB1 LYS 17 HE2 -0.53 -0.03 0.01 -0.04 2.99 2.40 1t0bB1 LYS 17 HE3 -1.95 -0.09 0.05 -0.04 2.99 0.96 1t0bB1 LYS 18 H -0.03 0.12 -0.19 -0.55 8.42 7.76 1t0bB1 LYS 18 HA -0.03 0.23 0.63 -0.75 4.32 4.39 1t0bB1 LYS 18 HB2 -0.03 0.01 0.02 -0.04 1.87 1.82 1t0bB1 LYS 18 HB3 -0.01 -0.03 -0.08 -0.04 1.79 1.62 1t0bB1 LYS 18 HG2 -0.04 0.07 -0.07 -0.04 1.46 1.37 1t0bB1 LYS 18 HG3 -0.08 -0.00 -0.14 -0.04 1.46 1.20 1t0bB1 LYS 18 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1t0bB1 LYS 18 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.59 1t0bB1 LYS 18 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.84 1t0bB1 LYS 18 HE3 -0.08 0.04 -0.08 -0.04 2.99 2.83 1t0bB1 ASP 19 H 0.03 0.51 0.18 -0.55 8.40 8.57 1t0bB1 ASP 19 HA 0.03 0.17 0.83 -0.75 4.63 4.90 1t0bB1 ASP 19 HB2 0.06 -0.02 0.20 -0.04 2.71 2.91 1t0bB1 ASP 19 HB3 0.04 -0.06 0.06 -0.04 2.70 2.71 1t0bB1 GLU 20 H 0.01 0.25 0.15 -0.55 8.60 8.46 1t0bB1 GLU 20 HA 0.00 0.13 0.19 -0.75 4.29 3.86 1t0bB1 GLU 20 HB2 -0.00 0.09 0.08 -0.04 2.09 2.21 1t0bB1 GLU 20 HB3 0.00 -0.05 0.13 -0.04 1.99 2.04 1t0bB1 GLU 20 HG2 -0.01 -0.01 -0.42 -0.04 2.34 1.86 1t0bB1 GLU 20 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.24 1t0bB1 GLN 21 H -0.00 0.06 -0.17 -0.55 8.47 7.81 1t0bB1 GLN 21 HA -0.02 0.16 0.43 -0.75 4.36 4.17 1t0bB1 GLN 21 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.17 1t0bB1 GLN 21 HB3 -0.04 -0.05 -0.02 -0.04 2.02 1.86 1t0bB1 GLN 21 HG2 -0.04 0.04 0.09 -0.04 2.40 2.45 1t0bB1 GLN 21 HG3 -0.02 0.02 0.02 -0.04 2.39 2.38 1t0bB1 GLN 21 HE21 -0.07 -0.03 -0.02 -0.04 6.97 6.81 1t0bB1 GLN 21 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 1t0bB1 VAL 22 H -0.01 0.08 -0.28 -0.55 8.24 7.48 1t0bB1 VAL 22 HA -0.03 0.20 0.57 -0.75 4.13 4.12 1t0bB1 VAL 22 HB 0.03 0.16 -0.02 -0.04 2.12 2.25 1t0bB1 VAL 22 HG13 0.07 0.02 -0.16 -0.04 0.97 0.86 1t0bB1 VAL 22 HG23 -0.09 -0.04 -0.15 -0.04 0.95 0.63 1t0bB1 ARG 23 H 0.02 0.58 -0.07 -0.55 8.46 8.43 1t0bB1 ARG 23 HA 0.06 0.05 0.14 -0.75 4.34 3.84 1t0bB1 ARG 23 HB2 0.02 0.04 -0.06 -0.04 1.90 1.85 1t0bB1 ARG 23 HB3 0.01 0.02 -0.06 -0.04 1.80 1.73 1t0bB1 ARG 23 HG2 0.02 -0.06 -0.07 -0.04 1.67 1.52 1t0bB1 ARG 23 HG3 0.04 0.11 0.08 -0.04 1.67 1.86 1t0bB1 ARG 23 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 1t0bB1 ARG 23 HD3 0.00 0.03 -0.00 -0.04 3.22 3.22 1t0bB1 ALA 24 H -0.02 0.25 -0.63 -0.55 8.40 7.46 1t0bB1 ALA 24 HA -0.02 0.05 0.33 -0.75 4.34 3.94 1t0bB1 ALA 24 HB3 -0.03 0.04 0.05 -0.04 1.41 1.42 1t0bB1 ILE 25 H -0.08 0.27 -0.39 -0.55 8.25 7.49 1t0bB1 ILE 25 HA -0.18 0.10 0.57 -0.75 4.18 3.90 1t0bB1 ILE 25 HB -0.37 0.07 0.06 -0.04 1.89 1.61 1t0bB1 ILE 25 HG12 -0.15 -0.05 -0.09 -0.04 1.49 1.16 1t0bB1 ILE 25 HG13 -0.12 0.08 -0.03 -0.04 1.21 1.10 1t0bB1 ILE 25 HG23 -0.82 -0.04 -0.25 -0.04 0.93 -0.22 1t0bB1 ILE 25 HD13 -0.12 -0.05 -0.24 -0.04 0.88 0.43 1t0bB1 TYR 26 H 0.02 0.57 -0.13 -0.55 8.29 8.20 1t0bB1 TYR 26 HA 0.02 0.21 0.74 -0.75 4.56 4.77 1t0bB1 TYR 26 HB2 -0.06 0.05 0.05 -0.04 3.06 3.06 1t0bB1 TYR 26 HB3 -0.09 -0.29 -0.10 -0.04 2.98 2.46 1t0bB1 TYR 26 HD2 -0.14 0.07 -0.09 -0.04 7.15 6.96 1t0bB1 TYR 26 HE2 -0.36 0.09 -0.13 -0.04 6.85 6.40 1t0bB1 PRO 27 HA 0.06 0.10 0.37 -0.51 4.44 4.46 1t0bB1 PRO 27 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 1t0bB1 PRO 27 HB3 0.02 0.13 0.07 -0.04 2.02 2.20 1t0bB1 PRO 27 HG2 0.02 -0.04 -0.02 -0.04 2.03 1.96 1t0bB1 PRO 27 HG3 0.00 0.08 -0.02 -0.04 2.03 2.06 1t0bB1 PRO 27 HD2 0.07 0.07 -0.02 -0.04 3.68 3.76 1t0bB1 PRO 27 HD3 0.01 0.27 -0.54 -0.04 3.65 3.34 1t0bB1 GLU 28 H 0.03 0.09 -0.37 -0.55 8.60 7.81 1t0bB1 GLU 28 HA 0.06 0.23 0.78 -0.75 4.29 4.59 1t0bB1 GLU 28 HB2 -0.08 0.00 -0.02 -0.04 2.09 1.94 1t0bB1 GLU 28 HB3 -0.11 -0.01 0.12 -0.04 1.99 1.95 1t0bB1 GLU 28 HG2 -0.01 0.03 -0.06 -0.04 2.34 2.26 1t0bB1 GLU 28 HG3 0.01 -0.02 -0.28 -0.04 2.34 2.01 1t0bB1 GLY 29 H 0.05 0.45 -0.35 -0.55 8.43 8.03 1t0bB1 GLY 29 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 1t0bB1 GLY 29 HA3 -0.66 0.14 0.67 -0.51 4.01 3.65 1t0bB1 MET 30 H -0.37 0.08 0.12 -0.55 8.47 7.76 1t0bB1 MET 30 HA -0.62 0.15 0.43 -0.75 4.52 3.72 1t0bB1 MET 30 HB2 -0.65 -0.10 0.10 -0.04 2.15 1.46 1t0bB1 MET 30 HB3 -0.67 0.10 0.01 -0.04 2.03 1.42 1t0bB1 MET 30 HG2 -2.12 0.10 0.00 -0.04 2.63 0.57 1t0bB1 MET 30 HG3 -0.96 -0.07 0.07 -0.04 2.56 1.56 1t0bB1 MET 30 HE3 -1.75 -0.05 0.03 -0.04 2.10 0.29 1t0bB1 HIS 31 H -0.14 0.02 -0.24 -0.55 8.41 7.51 1t0bB1 HIS 31 HA -0.27 0.10 0.32 -0.75 4.63 4.03 1t0bB1 HIS 31 HB2 -0.24 0.16 -0.02 -0.04 3.26 3.13 1t0bB1 HIS 31 HB3 -0.32 -0.05 -0.07 -0.04 3.20 2.72 1t0bB1 HIS 31 HD2 -0.29 0.04 -0.12 -0.04 6.97 6.55 1t0bB1 HIS 31 HE1 -2.82 -0.03 -0.01 -0.04 7.75 4.84 1t0bB1 THR 32 H -0.85 0.21 -0.42 -0.55 8.28 6.68 1t0bB1 THR 32 HA -0.24 0.08 0.30 -0.75 4.39 3.78 1t0bB1 THR 32 HB -0.31 0.07 -0.11 -0.04 4.32 3.93 1t0bB1 THR 32 HG23 -0.13 -0.00 -0.10 -0.04 1.22 0.96 1t0bB1 VAL 33 H -0.22 0.19 -0.33 -0.55 8.24 7.34 1t0bB1 VAL 33 HA -0.00 0.08 0.34 -0.75 4.13 3.80 1t0bB1 VAL 33 HB -0.15 0.01 0.11 -0.04 2.12 2.05 1t0bB1 VAL 33 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.70 1t0bB1 VAL 33 HG23 0.10 0.01 -0.05 -0.04 0.95 0.97 1t0bB1 ILE 34 H -0.18 0.43 -0.10 -0.55 8.25 7.85 1t0bB1 ILE 34 HA -0.05 0.07 0.39 -0.75 4.18 3.83 1t0bB1 ILE 34 HB -0.17 0.02 0.11 -0.04 1.89 1.81 1t0bB1 ILE 34 HG12 -0.37 0.02 -0.00 -0.04 1.49 1.10 1t0bB1 ILE 34 HG13 -0.38 0.03 0.06 -0.04 1.21 0.88 1t0bB1 ILE 34 HG23 -0.08 0.00 -0.12 -0.04 0.93 0.69 1t0bB1 ILE 34 HD13 -0.77 -0.04 -0.10 -0.04 0.88 -0.07 1t0bB1 ALA 35 H -0.07 0.63 -0.16 -0.55 8.40 8.25 1t0bB1 ALA 35 HA 0.01 0.01 0.22 -0.75 4.34 3.83 1t0bB1 ALA 35 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 1t0bB1 SER 36 H -0.00 0.48 -0.34 -0.55 8.46 8.05 1t0bB1 SER 36 HA 0.02 0.02 0.41 -0.75 4.49 4.19 1t0bB1 SER 36 HB2 0.05 0.09 0.16 -0.04 3.95 4.20 1t0bB1 SER 36 HB3 0.04 -0.06 0.01 -0.04 3.93 3.88 1t0bB1 TYR 37 H 0.16 0.48 -0.13 -0.55 8.29 8.26 1t0bB1 TYR 37 HA 0.05 0.01 0.37 -0.75 4.56 4.22 1t0bB1 TYR 37 HB2 0.04 0.02 0.11 -0.04 3.06 3.20 1t0bB1 TYR 37 HB3 0.02 0.11 0.15 -0.04 2.98 3.22 1t0bB1 TYR 37 HD2 0.05 0.01 -0.16 -0.04 7.15 7.02 1t0bB1 TYR 37 HE2 0.08 0.02 -0.14 -0.04 6.85 6.76 1t0bB1 LEU 38 H 0.16 0.51 -0.16 -0.55 8.37 8.34 1t0bB1 LEU 38 HA 0.19 0.04 0.40 -0.75 4.35 4.22 1t0bB1 LEU 38 HB2 0.05 0.05 0.06 -0.04 1.64 1.76 1t0bB1 LEU 38 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 1t0bB1 LEU 38 HG 0.09 0.12 -0.02 -0.04 1.64 1.78 1t0bB1 LEU 38 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.59 1t0bB1 LEU 38 HD23 -0.22 -0.00 -0.12 -0.04 0.89 0.51 1t0bB1 ALA 39 H 0.07 0.57 -0.11 -0.55 8.40 8.39 1t0bB1 ALA 39 HA 0.09 0.29 0.56 -0.75 4.34 4.53 1t0bB1 ALA 39 HB3 0.03 0.00 0.16 -0.04 1.41 1.56 1t0bB1 GLU 40 H -0.01 0.53 -0.14 -0.55 8.60 8.43 1t0bB1 GLU 40 HA -0.03 0.01 0.46 -0.75 4.29 3.98 1t0bB1 GLU 40 HB2 -0.09 0.11 0.17 -0.04 2.09 2.23 1t0bB1 GLU 40 HB3 -0.07 -0.07 0.10 -0.04 1.99 1.91 1t0bB1 GLU 40 HG2 -0.00 -0.06 0.00 -0.04 2.34 2.24 1t0bB1 GLU 40 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 1t0bB1 ALA 41 H -0.06 0.30 -0.44 -0.55 8.40 7.66 1t0bB1 ALA 41 HA -0.10 0.07 0.73 -0.75 4.34 4.29 1t0bB1 ALA 41 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 1t0bB1 GLY 42 H -0.02 0.48 -0.34 -0.55 8.43 8.00 1t0bB1 GLY 42 HA2 -0.08 -0.02 0.30 -0.51 4.01 3.71 1t0bB1 GLY 42 HA3 -0.18 0.08 0.67 -0.51 4.01 4.06 1t0bB1 PHE 43 H 0.16 0.44 -0.01 -0.55 8.34 8.38 1t0bB1 PHE 43 HA 0.02 0.09 0.62 -0.75 4.62 4.60 1t0bB1 PHE 43 HB2 0.03 -0.09 -0.24 -0.04 3.15 2.80 1t0bB1 PHE 43 HB3 0.04 0.04 -0.11 -0.04 3.06 2.98 1t0bB1 PHE 43 HD2 0.03 0.14 -0.04 -0.04 7.28 7.37 1t0bB1 PHE 43 HE2 0.06 -0.02 -0.09 -0.04 7.38 7.29 1t0bB1 PHE 43 HZ 0.07 0.07 -0.03 -0.04 7.32 7.39 1t0bB1 ASP 44 H 0.16 0.63 0.14 -0.55 8.40 8.78 1t0bB1 ASP 44 HA 0.07 0.08 0.75 -0.75 4.63 4.77 1t0bB1 ASP 44 HB2 0.05 0.03 0.00 -0.04 2.71 2.75 1t0bB1 ASP 44 HB3 0.08 0.01 0.07 -0.04 2.70 2.82 1t0bB1 ALA 45 H 0.07 0.21 0.09 -0.55 8.40 8.24 1t0bB1 ALA 45 HA 0.07 0.28 0.66 -0.75 4.34 4.60 1t0bB1 ALA 45 HB3 0.07 -0.03 -0.02 -0.04 1.41 1.38 1t0bB1 ALA 46 H 0.05 0.60 0.47 -0.55 8.40 8.97 1t0bB1 ALA 46 HA 0.03 0.10 0.74 -0.75 4.34 4.45 1t0bB1 ALA 46 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1t0bB1 THR 47 H 0.01 0.20 0.21 -0.55 8.28 8.16 1t0bB1 THR 47 HA 0.00 0.22 1.04 -0.75 4.39 4.91 1t0bB1 THR 47 HB -0.01 0.01 0.14 -0.04 4.32 4.42 1t0bB1 THR 47 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.94 1t0bB1 ALA 48 H -0.15 0.62 0.33 -0.55 8.40 8.66 1t0bB1 ALA 48 HA -0.08 0.06 0.58 -0.75 4.34 4.14 1t0bB1 ALA 48 HB3 0.18 0.07 -0.04 -0.04 1.41 1.58 1t0bB1 VAL 49 H -0.21 0.18 0.07 -0.55 8.24 7.73 1t0bB1 VAL 49 HA -1.15 0.28 0.96 -0.75 4.13 3.47 1t0bB1 VAL 49 HB -0.31 -0.00 0.09 -0.04 2.12 1.86 1t0bB1 VAL 49 HG13 -0.78 -0.01 -0.20 -0.04 0.97 -0.05 1t0bB1 VAL 49 HG23 -0.06 -0.03 -0.13 -0.04 0.95 0.68 1t0bB1 LEU 50 H -0.64 0.31 0.23 -0.55 8.37 7.73 1t0bB1 LEU 50 HA 0.30 0.06 0.37 -0.75 4.35 4.33 1t0bB1 LEU 50 HB2 -0.12 -0.11 0.20 -0.04 1.64 1.57 1t0bB1 LEU 50 HB3 -0.09 0.12 0.22 -0.04 1.64 1.84 1t0bB1 LEU 50 HG 0.11 0.06 -0.17 -0.04 1.64 1.60 1t0bB1 LEU 50 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 1t0bB1 LEU 50 HD23 0.05 -0.03 0.00 -0.04 0.89 0.87 1t0bB1 ASP 51 H -0.05 0.09 -0.19 -0.55 8.40 7.70 1t0bB1 ASP 51 HA 0.09 0.16 0.51 -0.75 4.63 4.64 1t0bB1 ASP 51 HB2 -0.03 0.01 0.04 -0.04 2.71 2.69 1t0bB1 ASP 51 HB3 -0.00 0.03 0.15 -0.04 2.70 2.83 1t0bB1 GLU 52 H 0.04 0.29 -0.49 -0.55 8.60 7.90 1t0bB1 GLU 52 HA 0.02 0.14 0.67 -0.75 4.29 4.37 1t0bB1 GLU 52 HB2 0.04 0.11 -0.11 -0.04 2.09 2.08 1t0bB1 GLU 52 HB3 0.03 0.06 0.03 -0.04 1.99 2.07 1t0bB1 GLU 52 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1t0bB1 GLU 52 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.14 1t0bB1 PRO 53 HA -0.02 0.05 0.55 -0.51 4.44 4.50 1t0bB1 PRO 53 HB2 0.01 -0.00 0.06 -0.04 2.28 2.31 1t0bB1 PRO 53 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1t0bB1 PRO 53 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1t0bB1 PRO 53 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 1t0bB1 PRO 53 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1t0bB1 PRO 53 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1t0bB1 GLU 54 H -0.11 0.17 0.20 -0.55 8.60 8.31 1t0bB1 GLU 54 HA -0.22 0.03 0.30 -0.75 4.29 3.64 1t0bB1 GLU 54 HB2 0.01 0.06 -0.21 -0.04 2.09 1.91 1t0bB1 GLU 54 HB3 0.01 0.09 -0.00 -0.04 1.99 2.04 1t0bB1 GLU 54 HG2 -0.03 0.02 0.03 -0.04 2.34 2.31 1t0bB1 GLU 54 HG3 -0.02 -0.05 -0.12 -0.04 2.34 2.10 1t0bB1 HIS 55 H -0.15 0.44 -0.28 -0.55 8.41 7.87 1t0bB1 HIS 55 HA 0.18 0.31 0.31 -0.75 4.63 4.67 1t0bB1 HIS 55 HB2 0.31 0.09 0.06 -0.04 3.26 3.69 1t0bB1 HIS 55 HB3 0.66 -0.09 0.08 -0.04 3.20 3.81 1t0bB1 HIS 55 HD2 0.15 0.02 -0.07 -0.04 6.97 7.02 1t0bB1 HIS 55 HE1 0.12 0.09 0.13 -0.04 7.75 8.04 1t0bB1 GLY 56 H 0.10 0.55 -0.66 -0.55 8.43 7.87 1t0bB1 GLY 56 HA2 0.08 0.01 0.25 -0.51 4.01 3.84 1t0bB1 GLY 56 HA3 0.12 -0.01 0.42 -0.51 4.01 4.02 1t0bB1 LEU 57 H 0.17 0.54 -0.55 -0.55 8.37 7.99 1t0bB1 LEU 57 HA 0.13 0.17 0.67 -0.75 4.35 4.57 1t0bB1 LEU 57 HB2 0.18 0.08 0.08 -0.04 1.64 1.93 1t0bB1 LEU 57 HB3 0.14 -0.02 0.07 -0.04 1.64 1.79 1t0bB1 LEU 57 HG 0.32 0.17 -0.33 -0.04 1.64 1.76 1t0bB1 LEU 57 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 1t0bB1 LEU 57 HD23 0.21 0.04 -0.22 -0.04 0.89 0.87 1t0bB1 THR 58 H 0.07 0.16 -0.33 -0.55 8.28 7.63 1t0bB1 THR 58 HA 0.04 0.09 0.50 -0.75 4.39 4.27 1t0bB1 THR 58 HB 0.03 -0.05 0.10 -0.04 4.32 4.37 1t0bB1 THR 58 HG23 0.03 0.03 -0.06 -0.04 1.22 1.19 1t0bB1 ASP 59 H 0.04 0.15 0.12 -0.55 8.40 8.16 1t0bB1 ASP 59 HA 0.04 0.16 0.46 -0.75 4.63 4.54 1t0bB1 ASP 59 HB2 0.03 -0.08 0.12 -0.04 2.71 2.74 1t0bB1 ASP 59 HB3 0.03 0.09 -0.05 -0.04 2.70 2.73 1t0bB1 GLU 60 H 0.03 0.02 -0.21 -0.55 8.60 7.89 1t0bB1 GLU 60 HA 0.03 0.14 0.28 -0.75 4.29 3.98 1t0bB1 GLU 60 HB2 0.03 -0.10 0.03 -0.04 2.09 2.01 1t0bB1 GLU 60 HB3 0.03 0.10 -0.06 -0.04 1.99 2.02 1t0bB1 GLU 60 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 1t0bB1 GLU 60 HG3 0.02 0.08 -0.01 -0.04 2.34 2.39 1t0bB1 VAL 61 H 0.05 -0.05 -0.31 -0.55 8.24 7.38 1t0bB1 VAL 61 HA 0.05 0.10 0.35 -0.75 4.13 3.87 1t0bB1 VAL 61 HB 0.07 -0.07 0.07 -0.04 2.12 2.15 1t0bB1 VAL 61 HG13 0.09 0.09 -0.16 -0.04 0.97 0.95 1t0bB1 VAL 61 HG23 0.05 0.01 0.00 -0.04 0.95 0.97 1t0bB1 LEU 62 H 0.06 0.45 -0.25 -0.55 8.37 8.09 1t0bB1 LEU 62 HA 0.07 0.05 0.33 -0.75 4.35 4.05 1t0bB1 LEU 62 HB2 0.06 0.00 0.02 -0.04 1.64 1.68 1t0bB1 LEU 62 HB3 0.06 0.03 -0.06 -0.04 1.64 1.63 1t0bB1 LEU 62 HG 0.09 -0.03 -0.13 -0.04 1.64 1.53 1t0bB1 LEU 62 HD13 0.08 -0.01 -0.19 -0.04 0.93 0.77 1t0bB1 LEU 62 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 1t0bB1 ASP 63 H 0.04 0.47 -0.28 -0.55 8.40 8.09 1t0bB1 ASP 63 HA 0.03 0.07 0.42 -0.75 4.63 4.40 1t0bB1 ASP 63 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 1t0bB1 ASP 63 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 1t0bB1 ARG 64 H 0.04 0.29 -0.48 -0.55 8.46 7.76 1t0bB1 ARG 64 HA 0.03 0.18 0.81 -0.75 4.34 4.61 1t0bB1 ARG 64 HB2 0.03 -0.04 0.13 -0.04 1.90 1.99 1t0bB1 ARG 64 HB3 0.03 -0.06 -0.03 -0.04 1.80 1.70 1t0bB1 ARG 64 HG2 0.04 0.13 0.05 -0.04 1.67 1.85 1t0bB1 ARG 64 HG3 0.05 0.01 -0.13 -0.04 1.67 1.56 1t0bB1 ARG 64 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.19 1t0bB1 ARG 64 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.13 1t0bB1 CYS 65 H 0.05 0.45 -0.44 -0.55 8.50 8.02 1t0bB1 CYS 65 HA 0.07 0.08 0.75 -0.75 4.58 4.72 1t0bB1 CYS 65 HB2 0.08 0.04 -0.06 -0.04 2.97 2.99 1t0bB1 CYS 65 HB3 0.07 0.12 0.13 -0.04 2.97 3.26 1t0bB1 ASP 66 H 0.07 0.58 0.31 -0.55 8.40 8.81 1t0bB1 ASP 66 HA 0.05 0.14 0.80 -0.75 4.63 4.86 1t0bB1 ASP 66 HB2 0.08 0.07 0.21 -0.04 2.71 3.03 1t0bB1 ASP 66 HB3 0.06 0.02 0.10 -0.04 2.70 2.84 1t0bB1 VAL 67 H 0.08 0.38 0.30 -0.55 8.24 8.45 1t0bB1 VAL 67 HA 0.09 0.29 0.72 -0.75 4.13 4.47 1t0bB1 VAL 67 HB 0.07 -0.12 -0.03 -0.04 2.12 2.01 1t0bB1 VAL 67 HG13 0.12 -0.04 -0.37 -0.04 0.97 0.65 1t0bB1 VAL 67 HG23 0.08 0.07 -0.26 -0.04 0.95 0.80 1t0bB1 LEU 68 H 0.14 0.79 0.19 -0.55 8.37 8.93 1t0bB1 LEU 68 HA 0.16 0.17 0.92 -0.75 4.35 4.85 1t0bB1 LEU 68 HB2 0.17 0.03 0.00 -0.04 1.64 1.80 1t0bB1 LEU 68 HB3 0.20 0.02 0.14 -0.04 1.64 1.97 1t0bB1 LEU 68 HG 0.43 -0.05 -0.29 -0.04 1.64 1.69 1t0bB1 LEU 68 HD13 0.22 0.05 -0.00 -0.04 0.93 1.16 1t0bB1 LEU 68 HD23 0.32 -0.02 -0.10 -0.04 0.89 1.05 1t0bB1 VAL 69 H 0.18 0.68 0.44 -0.55 8.24 8.99 1t0bB1 VAL 69 HA 0.24 0.27 1.02 -0.75 4.13 4.91 1t0bB1 VAL 69 HB 0.11 -0.13 0.20 -0.04 2.12 2.26 1t0bB1 VAL 69 HG13 0.13 -0.01 -0.06 -0.04 0.97 0.99 1t0bB1 VAL 69 HG23 0.08 0.03 -0.14 -0.04 0.95 0.88 1t0bB1 TRP 70 H 0.39 0.64 0.40 -0.55 7.97 8.85 1t0bB1 TRP 70 HA 0.39 0.26 1.12 -0.75 4.62 5.63 1t0bB1 TRP 70 HB2 0.10 0.09 -0.20 -0.04 3.23 3.17 1t0bB1 TRP 70 HB3 0.11 -0.05 0.13 -0.04 3.23 3.38 1t0bB1 TRP 70 HD1 0.17 -0.13 -0.37 -0.04 7.22 6.86 1t0bB1 TRP 70 HE1 0.05 -0.13 -0.12 -0.04 10.20 9.96 1t0bB1 TRP 70 HE3 -0.14 0.10 -0.17 -0.04 7.59 7.35 1t0bB1 TRP 70 HZ2 -0.89 -0.06 -0.05 -0.04 7.44 6.39 1t0bB1 TRP 70 HZ3 -0.47 0.08 -0.11 -0.04 7.13 6.59 1t0bB1 TRP 70 HH2 -0.76 0.01 -0.11 -0.04 7.19 6.28 1t0bB1 TRP 71 H 0.34 0.66 0.36 -0.55 7.97 8.78 1t0bB1 TRP 71 HA 0.33 0.21 0.97 -0.75 4.62 5.38 1t0bB1 TRP 71 HB2 0.05 0.11 0.01 -0.04 3.23 3.36 1t0bB1 TRP 71 HB3 0.02 -0.17 0.22 -0.04 3.23 3.25 1t0bB1 TRP 71 HD1 0.22 0.10 -0.03 -0.04 7.22 7.47 1t0bB1 TRP 71 HE1 0.17 0.31 0.06 -0.04 10.20 10.70 1t0bB1 TRP 71 HE3 0.11 -0.16 -0.47 -0.04 7.59 7.03 1t0bB1 TRP 71 HZ2 -0.00 -0.01 0.13 -0.04 7.44 7.51 1t0bB1 TRP 71 HZ3 0.25 -0.21 -0.08 -0.04 7.13 7.04 1t0bB1 TRP 71 HH2 0.12 -0.06 0.01 -0.04 7.19 7.22 1t0bB1 GLY 72 H -0.09 0.37 0.16 -0.55 8.43 8.33 1t0bB1 GLY 72 HA2 0.41 -0.09 0.56 -0.51 4.01 4.39 1t0bB1 GLY 72 HA3 0.43 0.11 0.29 -0.51 4.01 4.32 1t0bB1 HIS 73 H -0.15 -0.08 0.09 -0.55 8.41 7.73 1t0bB1 HIS 73 HA -0.24 0.30 0.62 -0.75 4.63 4.56 1t0bB1 HIS 73 HB2 -0.43 0.09 -0.23 -0.04 3.26 2.65 1t0bB1 HIS 73 HB3 0.26 -0.18 0.08 -0.04 3.20 3.31 1t0bB1 HIS 73 HD2 -0.03 0.09 0.07 -0.04 6.97 7.06 1t0bB1 HIS 73 HE1 0.15 0.02 -0.01 -0.04 7.75 7.87 1t0bB1 ILE 74 H -0.09 0.04 0.16 -0.55 8.25 7.81 1t0bB1 ILE 74 HA -0.27 0.33 0.84 -0.75 4.18 4.33 1t0bB1 ILE 74 HB -0.18 0.12 0.16 -0.04 1.89 1.95 1t0bB1 ILE 74 HG12 -0.41 -0.15 0.08 -0.04 1.49 0.97 1t0bB1 ILE 74 HG13 -0.20 0.02 -0.10 -0.04 1.21 0.89 1t0bB1 ILE 74 HG23 -0.35 0.01 -0.02 -0.04 0.93 0.53 1t0bB1 ILE 74 HD13 -0.33 0.02 -0.04 -0.04 0.88 0.49 1t0bB1 ALA 75 H -0.20 -0.10 -0.17 -0.55 8.40 7.38 1t0bB1 ALA 75 HA -0.03 0.29 0.77 -0.75 4.34 4.61 1t0bB1 ALA 75 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1t0bB1 HIS 76 H -0.11 0.27 -0.14 -0.55 8.41 7.88 1t0bB1 HIS 76 HA 0.15 0.01 0.44 -0.75 4.63 4.48 1t0bB1 HIS 76 HB2 -0.01 0.08 0.00 -0.04 3.26 3.29 1t0bB1 HIS 76 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 1t0bB1 HIS 76 HD2 0.02 0.10 -0.03 -0.04 6.97 7.01 1t0bB1 HIS 76 HE1 0.06 -0.00 -0.42 -0.04 7.75 7.34 1t0bB1 ASP 77 H 0.08 0.06 -0.30 -0.55 8.40 7.69 1t0bB1 ASP 77 HA 0.03 0.15 0.38 -0.75 4.63 4.43 1t0bB1 ASP 77 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 1t0bB1 ASP 77 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1t0bB1 GLU 78 H 0.06 0.20 -0.48 -0.55 8.60 7.83 1t0bB1 GLU 78 HA 0.06 0.15 0.55 -0.75 4.29 4.29 1t0bB1 GLU 78 HB2 0.05 0.07 0.04 -0.04 2.09 2.21 1t0bB1 GLU 78 HB3 0.07 0.01 0.10 -0.04 1.99 2.13 1t0bB1 GLU 78 HG2 0.03 0.05 -0.06 -0.04 2.34 2.33 1t0bB1 GLU 78 HG3 0.02 -0.13 -0.01 -0.04 2.34 2.19 1t0bB1 VAL 79 H 0.06 0.30 -0.27 -0.55 8.24 7.78 1t0bB1 VAL 79 HA -0.41 0.06 0.69 -0.75 4.13 3.71 1t0bB1 VAL 79 HB 0.06 0.03 0.12 -0.04 2.12 2.29 1t0bB1 VAL 79 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 1t0bB1 VAL 79 HG23 0.16 -0.00 0.03 -0.04 0.95 1.10 1t0bB1 LYS 80 H 0.66 0.12 0.15 -0.55 8.42 8.79 1t0bB1 LYS 80 HA 0.12 0.16 0.24 -0.75 4.32 4.08 1t0bB1 LYS 80 HB2 0.18 -0.09 0.11 -0.04 1.87 2.03 1t0bB1 LYS 80 HB3 0.10 -0.07 0.04 -0.04 1.79 1.82 1t0bB1 LYS 80 HG2 0.21 0.14 0.02 -0.04 1.46 1.79 1t0bB1 LYS 80 HG3 0.23 0.02 0.11 -0.04 1.46 1.78 1t0bB1 LYS 80 HD2 0.05 -0.04 0.04 -0.04 1.69 1.70 1t0bB1 LYS 80 HD3 0.07 0.01 0.04 -0.04 1.68 1.76 1t0bB1 LYS 80 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 1t0bB1 LYS 80 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 1t0bB1 ASP 81 H 0.04 0.21 0.18 -0.55 8.40 8.29 1t0bB1 ASP 81 HA 0.00 0.10 0.31 -0.75 4.63 4.29 1t0bB1 ASP 81 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 1t0bB1 ASP 81 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 1t0bB1 GLU 82 H 0.04 0.08 -0.20 -0.55 8.60 7.97 1t0bB1 GLU 82 HA 0.02 0.12 0.45 -0.75 4.29 4.12 1t0bB1 GLU 82 HB2 0.02 0.05 0.09 -0.04 2.09 2.20 1t0bB1 GLU 82 HB3 0.03 -0.06 0.07 -0.04 1.99 2.00 1t0bB1 GLU 82 HG2 0.03 0.01 -0.23 -0.04 2.34 2.12 1t0bB1 GLU 82 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 1t0bB1 VAL 83 H 0.09 0.18 -0.23 -0.55 8.24 7.73 1t0bB1 VAL 83 HA 0.08 0.12 0.40 -0.75 4.13 3.97 1t0bB1 VAL 83 HB 0.25 0.05 0.05 -0.04 2.12 2.43 1t0bB1 VAL 83 HG13 0.21 0.04 -0.11 -0.04 0.97 1.07 1t0bB1 VAL 83 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.94 1t0bB1 VAL 84 H 0.05 0.41 -0.14 -0.55 8.24 8.01 1t0bB1 VAL 84 HA -0.07 -0.00 0.38 -0.75 4.13 3.68 1t0bB1 VAL 84 HB -0.04 0.11 0.06 -0.04 2.12 2.21 1t0bB1 VAL 84 HG13 -0.13 -0.00 -0.24 -0.04 0.97 0.55 1t0bB1 VAL 84 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.71 1t0bB1 GLU 85 H 0.00 0.62 -0.18 -0.55 8.60 8.49 1t0bB1 GLU 85 HA 0.00 0.03 0.38 -0.75 4.29 3.95 1t0bB1 GLU 85 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 1t0bB1 GLU 85 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1t0bB1 GLU 85 HG2 -0.04 0.09 0.05 -0.04 2.34 2.41 1t0bB1 GLU 85 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.20 1t0bB1 ARG 86 H 0.04 0.40 -0.21 -0.55 8.46 8.14 1t0bB1 ARG 86 HA 0.04 0.01 0.45 -0.75 4.34 4.09 1t0bB1 ARG 86 HB2 0.04 0.08 0.17 -0.04 1.90 2.15 1t0bB1 ARG 86 HB3 0.06 0.12 0.19 -0.04 1.80 2.14 1t0bB1 ARG 86 HG2 0.05 0.03 -0.16 -0.04 1.67 1.56 1t0bB1 ARG 86 HG3 0.04 -0.04 0.02 -0.04 1.67 1.64 1t0bB1 ARG 86 HD2 0.06 0.20 -0.04 -0.04 3.22 3.40 1t0bB1 ARG 86 HD3 0.05 -0.11 -0.18 -0.04 3.22 2.94 1t0bB1 VAL 87 H 0.05 0.65 -0.06 -0.55 8.24 8.33 1t0bB1 VAL 87 HA 0.05 0.06 0.48 -0.75 4.13 3.97 1t0bB1 VAL 87 HB -0.03 0.04 0.10 -0.04 2.12 2.19 1t0bB1 VAL 87 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 1t0bB1 VAL 87 HG23 0.12 0.04 -0.01 -0.04 0.95 1.06 1t0bB1 HIS 88 H 0.08 0.62 -0.11 -0.55 8.41 8.46 1t0bB1 HIS 88 HA -0.05 0.01 0.41 -0.75 4.63 4.24 1t0bB1 HIS 88 HB2 -0.08 0.00 0.07 -0.04 3.26 3.22 1t0bB1 HIS 88 HB3 -0.04 0.07 0.14 -0.04 3.20 3.32 1t0bB1 HIS 88 HD2 -0.03 0.00 -0.16 -0.04 6.97 6.74 1t0bB1 HIS 88 HE1 -0.07 0.08 -0.10 -0.04 7.75 7.62 1t0bB1 ARG 89 H 0.08 0.62 -0.13 -0.55 8.46 8.48 1t0bB1 ARG 89 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 1t0bB1 ARG 89 HB2 0.04 0.12 0.17 -0.04 1.90 2.19 1t0bB1 ARG 89 HB3 0.03 -0.03 0.01 -0.04 1.80 1.77 1t0bB1 ARG 89 HG2 0.06 -0.04 0.04 -0.04 1.67 1.68 1t0bB1 ARG 89 HG3 0.09 0.13 0.07 -0.04 1.67 1.92 1t0bB1 ARG 89 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1t0bB1 ARG 89 HD3 0.04 -0.06 -0.05 -0.04 3.22 3.11 1t0bB1 ARG 90 H 0.01 0.45 -0.24 -0.55 8.46 8.13 1t0bB1 ARG 90 HA 0.01 0.00 0.34 -0.75 4.34 3.94 1t0bB1 ARG 90 HB2 0.03 0.10 0.20 -0.04 1.90 2.19 1t0bB1 ARG 90 HB3 0.03 0.03 0.02 -0.04 1.80 1.85 1t0bB1 ARG 90 HG2 0.03 0.06 0.03 -0.04 1.67 1.75 1t0bB1 ARG 90 HG3 0.05 -0.08 -0.06 -0.04 1.67 1.53 1t0bB1 ARG 90 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.13 1t0bB1 ARG 90 HD3 0.03 -0.09 -0.12 -0.04 3.22 3.00 1t0bB1 VAL 91 H -0.04 0.55 -0.10 -0.55 8.24 8.10 1t0bB1 VAL 91 HA 0.00 0.28 0.40 -0.75 4.13 4.06 1t0bB1 VAL 91 HB -0.12 0.03 0.13 -0.04 2.12 2.12 1t0bB1 VAL 91 HG13 -0.00 0.03 -0.17 -0.04 0.97 0.78 1t0bB1 VAL 91 HG23 0.02 0.04 -0.11 -0.04 0.95 0.85 1t0bB1 LEU 92 H -0.16 0.59 -0.08 -0.55 8.37 8.18 1t0bB1 LEU 92 HA -0.06 0.15 0.53 -0.75 4.35 4.22 1t0bB1 LEU 92 HB2 -0.10 0.09 0.10 -0.04 1.64 1.69 1t0bB1 LEU 92 HB3 -0.04 -0.10 0.06 -0.04 1.64 1.51 1t0bB1 LEU 92 HG -0.51 0.20 0.02 -0.04 1.64 1.31 1t0bB1 LEU 92 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 1t0bB1 LEU 92 HD23 -0.13 0.01 -0.20 -0.04 0.89 0.52 1t0bB1 GLU 93 H -0.02 0.47 -0.26 -0.55 8.60 8.25 1t0bB1 GLU 93 HA 0.02 -0.00 0.68 -0.75 4.29 4.23 1t0bB1 GLU 93 HB2 0.01 0.17 0.16 -0.04 2.09 2.38 1t0bB1 GLU 93 HB3 0.01 -0.12 0.11 -0.04 1.99 1.95 1t0bB1 GLU 93 HG2 0.02 -0.01 0.11 -0.04 2.34 2.42 1t0bB1 GLU 93 HG3 0.02 0.08 0.07 -0.04 2.34 2.46 1t0bB1 GLY 94 H -0.01 0.43 -0.27 -0.55 8.43 8.04 1t0bB1 GLY 94 HA2 -0.02 0.02 -0.26 -0.51 4.01 3.25 1t0bB1 GLY 94 HA3 -0.01 0.01 0.80 -0.51 4.01 4.30 1t0bB1 MET 95 H 0.01 0.46 0.14 -0.55 8.47 8.53 1t0bB1 MET 95 HA 0.02 0.18 0.65 -0.75 4.52 4.62 1t0bB1 MET 95 HB2 0.03 -0.01 0.01 -0.04 2.15 2.14 1t0bB1 MET 95 HB3 0.03 -0.18 -0.30 -0.04 2.03 1.53 1t0bB1 MET 95 HG2 0.07 0.17 -0.22 -0.04 2.63 2.62 1t0bB1 MET 95 HG3 0.06 0.15 -0.21 -0.04 2.56 2.52 1t0bB1 MET 95 HE3 0.08 -0.03 -0.11 -0.04 2.10 2.00 1t0bB1 GLY 96 H 0.04 0.57 0.49 -0.55 8.43 8.99 1t0bB1 GLY 96 HA2 0.05 0.13 0.81 -0.51 4.01 4.48 1t0bB1 GLY 96 HA3 0.06 0.13 0.50 -0.51 4.01 4.20 1t0bB1 LEU 97 H 0.19 0.66 0.42 -0.55 8.37 9.10 1t0bB1 LEU 97 HA 0.18 0.27 0.94 -0.75 4.35 4.99 1t0bB1 LEU 97 HB2 0.12 0.07 -0.20 -0.04 1.64 1.60 1t0bB1 LEU 97 HB3 0.19 -0.05 0.07 -0.04 1.64 1.81 1t0bB1 LEU 97 HG 0.18 -0.06 -0.37 -0.04 1.64 1.35 1t0bB1 LEU 97 HD13 0.16 0.04 -0.12 -0.04 0.93 0.97 1t0bB1 LEU 97 HD23 0.06 -0.03 -0.20 -0.04 0.89 0.68 1t0bB1 ILE 98 H 0.23 0.76 0.36 -0.55 8.25 9.05 1t0bB1 ILE 98 HA 0.31 0.27 1.04 -0.75 4.18 5.04 1t0bB1 ILE 98 HB 0.21 -0.13 0.19 -0.04 1.89 2.12 1t0bB1 ILE 98 HG12 0.21 0.03 -0.24 -0.04 1.49 1.44 1t0bB1 ILE 98 HG13 0.21 0.00 -0.17 -0.04 1.21 1.21 1t0bB1 ILE 98 HG23 0.27 -0.02 -0.13 -0.04 0.93 1.01 1t0bB1 ILE 98 HD13 0.39 0.06 -0.33 -0.04 0.88 0.96 1t0bB1 VAL 99 H 0.14 0.71 0.34 -0.55 8.24 8.88 1t0bB1 VAL 99 HA 0.22 0.10 1.02 -0.75 4.13 4.71 1t0bB1 VAL 99 HB -0.09 0.01 0.10 -0.04 2.12 2.10 1t0bB1 VAL 99 HG13 -0.12 -0.01 -0.29 -0.04 0.97 0.52 1t0bB1 VAL 99 HG23 0.08 0.00 -0.18 -0.04 0.95 0.82 1t0bB1 LEU 100 H 0.21 0.60 0.37 -0.55 8.37 9.01 1t0bB1 LEU 100 HA -0.06 0.40 1.01 -0.75 4.35 4.95 1t0bB1 LEU 100 HB2 0.40 -0.12 0.12 -0.04 1.64 2.01 1t0bB1 LEU 100 HB3 0.43 0.08 -0.01 -0.04 1.64 2.10 1t0bB1 LEU 100 HG 0.22 -0.00 -0.19 -0.04 1.64 1.63 1t0bB1 LEU 100 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.80 1t0bB1 LEU 100 HD23 0.24 0.05 -0.16 -0.04 0.89 0.98 1t0bB1 HIS 101 H -0.09 0.70 0.24 -0.55 8.41 8.71 1t0bB1 HIS 101 HA 0.01 0.25 0.43 -0.75 4.63 4.57 1t0bB1 HIS 101 HB2 0.07 0.21 -0.47 -0.04 3.26 3.04 1t0bB1 HIS 101 HB3 -0.02 -0.10 -0.17 -0.04 3.20 2.86 1t0bB1 HIS 101 HD2 0.07 -0.04 -0.01 -0.04 6.97 6.94 1t0bB1 HIS 101 HE1 -0.46 0.06 -0.00 -0.04 7.75 7.30 1t0bB1 SER 102 H -0.42 0.11 0.25 -0.55 8.46 7.86 1t0bB1 SER 102 HA -0.10 0.08 0.28 -0.75 4.49 3.99 1t0bB1 SER 102 HB2 -0.17 -0.01 0.30 -0.04 3.95 4.03 1t0bB1 SER 102 HB3 -0.44 -0.04 0.16 -0.04 3.93 3.56 1t0bB1 GLY 103 H -0.20 0.63 -0.09 -0.55 8.43 8.23 1t0bB1 GLY 103 HA2 0.20 -0.13 0.52 -0.51 4.01 4.09 1t0bB1 GLY 103 HA3 0.15 0.14 0.27 -0.51 4.01 4.06 1t0bB1 HIS 104 H 0.09 0.49 -0.32 -0.55 8.41 8.12 1t0bB1 HIS 104 HA -0.22 0.05 0.29 -0.75 4.63 3.99 1t0bB1 HIS 104 HB2 0.03 0.06 0.02 -0.04 3.26 3.32 1t0bB1 HIS 104 HB3 -0.26 0.03 0.00 -0.04 3.20 2.94 1t0bB1 HIS 104 HD2 -0.31 0.08 -0.07 -0.04 6.97 6.62 1t0bB1 HIS 104 HE1 -2.01 -0.07 -0.08 -0.04 7.75 5.55 1t0bB1 PHE 105 H -0.63 0.34 -0.39 -0.55 8.34 7.10 1t0bB1 PHE 105 HA -0.31 0.34 0.82 -0.75 4.62 4.71 1t0bB1 PHE 105 HB2 -0.60 0.04 0.07 -0.04 3.15 2.62 1t0bB1 PHE 105 HB3 -0.52 -0.12 0.10 -0.04 3.06 2.48 1t0bB1 PHE 105 HD2 -0.14 0.07 -0.01 -0.04 7.28 7.15 1t0bB1 PHE 105 HE2 0.02 0.04 -0.15 -0.04 7.38 7.25 1t0bB1 PHE 105 HZ 0.08 -0.10 -0.02 -0.04 7.32 7.24 1t0bB1 SER 106 H -0.24 0.47 -0.39 -0.55 8.46 7.76 1t0bB1 SER 106 HA -0.25 -0.04 0.50 -0.75 4.49 3.94 1t0bB1 SER 106 HB2 -0.38 -0.10 0.07 -0.04 3.95 3.50 1t0bB1 SER 106 HB3 0.05 -0.05 0.10 -0.04 3.93 3.99 1t0bB1 LYS 107 H -0.09 0.15 0.15 -0.55 8.42 8.07 1t0bB1 LYS 107 HA -0.13 0.16 0.43 -0.75 4.32 4.03 1t0bB1 LYS 107 HB2 -0.13 -0.06 0.06 -0.04 1.87 1.70 1t0bB1 LYS 107 HB3 -0.11 0.03 -0.03 -0.04 1.79 1.64 1t0bB1 LYS 107 HG2 -0.06 0.02 0.00 -0.04 1.46 1.38 1t0bB1 LYS 107 HG3 -0.02 0.01 0.05 -0.04 1.46 1.47 1t0bB1 LYS 107 HD2 -0.00 0.08 0.03 -0.04 1.69 1.75 1t0bB1 LYS 107 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.50 1t0bB1 LYS 107 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 1t0bB1 LYS 107 HE3 0.02 -0.03 0.10 -0.04 2.99 3.03 1t0bB1 ILE 108 H -0.48 0.02 -0.22 -0.55 8.25 7.02 1t0bB1 ILE 108 HA -0.23 0.13 0.36 -0.75 4.18 3.69 1t0bB1 ILE 108 HB -0.61 -0.04 0.01 -0.04 1.89 1.21 1t0bB1 ILE 108 HG12 -0.33 0.04 -0.15 -0.04 1.49 1.01 1t0bB1 ILE 108 HG13 -0.20 0.06 -0.30 -0.04 1.21 0.72 1t0bB1 ILE 108 HG23 -1.17 -0.00 -0.10 -0.04 0.93 -0.38 1t0bB1 ILE 108 HD13 -0.06 0.03 -0.05 -0.04 0.88 0.75 1t0bB1 PHE 109 H -0.20 0.01 -0.28 -0.55 8.34 7.32 1t0bB1 PHE 109 HA -0.17 0.09 0.36 -0.75 4.62 4.15 1t0bB1 PHE 109 HB2 -0.15 -0.08 -0.00 -0.04 3.15 2.87 1t0bB1 PHE 109 HB3 -0.16 0.15 0.01 -0.04 3.06 3.02 1t0bB1 PHE 109 HD2 -0.07 0.14 -0.06 -0.04 7.28 7.25 1t0bB1 PHE 109 HE2 -0.17 0.01 -0.13 -0.04 7.38 7.05 1t0bB1 PHE 109 HZ -0.14 0.01 -0.11 -0.04 7.32 7.04 1t0bB1 LYS 110 H -0.09 0.48 -0.29 -0.55 8.42 7.97 1t0bB1 LYS 110 HA -0.23 0.06 0.21 -0.75 4.32 3.61 1t0bB1 LYS 110 HB2 -0.12 -0.01 0.05 -0.04 1.87 1.75 1t0bB1 LYS 110 HB3 -0.10 -0.01 -0.03 -0.04 1.79 1.60 1t0bB1 LYS 110 HG2 0.04 0.05 -0.11 -0.04 1.46 1.40 1t0bB1 LYS 110 HG3 -0.01 0.08 -0.18 -0.04 1.46 1.31 1t0bB1 LYS 110 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1t0bB1 LYS 110 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1t0bB1 LYS 110 HE2 -0.12 0.01 -0.25 -0.04 2.99 2.59 1t0bB1 LYS 110 HE3 -0.10 -0.04 -0.08 -0.04 2.99 2.73 1t0bB1 LYS 111 H -0.17 0.51 -0.29 -0.55 8.42 7.92 1t0bB1 LYS 111 HA -0.16 -0.01 0.33 -0.75 4.32 3.72 1t0bB1 LYS 111 HB2 -0.17 0.03 0.09 -0.04 1.87 1.78 1t0bB1 LYS 111 HB3 -0.14 0.08 0.12 -0.04 1.79 1.81 1t0bB1 LYS 111 HG2 -0.40 0.04 -0.23 -0.04 1.46 0.83 1t0bB1 LYS 111 HG3 -0.26 -0.04 -0.01 -0.04 1.46 1.11 1t0bB1 LYS 111 HD2 -0.23 -0.07 -0.09 -0.04 1.69 1.26 1t0bB1 LYS 111 HD3 -0.29 -0.00 -0.11 -0.04 1.68 1.24 1t0bB1 LYS 111 HE2 -0.43 -0.06 -0.08 -0.04 2.99 2.38 1t0bB1 LYS 111 HE3 -1.49 0.04 -0.08 -0.04 2.99 1.43 1t0bB1 LEU 112 H -0.15 0.51 -0.14 -0.55 8.37 8.05 1t0bB1 LEU 112 HA -0.02 0.02 0.49 -0.75 4.35 4.08 1t0bB1 LEU 112 HB2 -0.20 0.06 0.04 -0.04 1.64 1.50 1t0bB1 LEU 112 HB3 -0.13 -0.03 -0.09 -0.04 1.64 1.35 1t0bB1 LEU 112 HG 0.09 -0.03 -0.01 -0.04 1.64 1.64 1t0bB1 LEU 112 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 1t0bB1 LEU 112 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 1t0bB1 MET 113 H -0.43 0.45 -0.24 -0.55 8.47 7.71 1t0bB1 MET 113 HA -0.45 0.07 0.54 -0.75 4.52 3.93 1t0bB1 MET 113 HB2 -0.55 0.07 0.06 -0.04 2.15 1.69 1t0bB1 MET 113 HB3 -0.51 -0.11 0.04 -0.04 2.03 1.41 1t0bB1 MET 113 HG2 -1.62 0.18 -0.04 -0.04 2.63 1.11 1t0bB1 MET 113 HG3 -1.57 -0.08 -0.09 -0.04 2.56 0.78 1t0bB1 MET 113 HE3 -0.74 -0.03 -0.28 -0.04 2.10 1.02 1t0bB1 GLY 114 H -0.21 0.51 -0.10 -0.55 8.43 8.08 1t0bB1 GLY 114 HA2 -0.12 -0.00 0.31 -0.51 4.01 3.69 1t0bB1 GLY 114 HA3 -0.11 0.04 0.51 -0.51 4.01 3.94 1t0bB1 THR 115 H -0.19 0.15 -0.23 -0.55 8.28 7.45 1t0bB1 THR 115 HA -0.06 0.15 0.79 -0.75 4.39 4.51 1t0bB1 THR 115 HB -0.07 -0.15 0.01 -0.04 4.32 4.06 1t0bB1 THR 115 HG23 -0.08 0.04 -0.34 -0.04 1.22 0.79 1t0bB1 THR 116 H -0.00 0.10 0.14 -0.55 8.28 7.97 1t0bB1 THR 116 HA 0.01 0.14 0.36 -0.75 4.39 4.13 1t0bB1 THR 116 HB 0.09 0.02 0.07 -0.04 4.32 4.46 1t0bB1 THR 116 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 1t0bB1 CYS 117 H -0.04 0.33 -0.06 -0.55 8.50 8.19 1t0bB1 CYS 117 HA -0.09 0.11 0.13 -0.75 4.58 3.97 1t0bB1 CYS 117 HB2 0.23 0.16 -0.06 -0.04 2.97 3.26 1t0bB1 CYS 117 HB3 0.30 -0.08 0.10 -0.04 2.97 3.24 1t0bB1 ASN 118 H 0.16 -0.07 -0.26 -0.55 8.53 7.81 1t0bB1 ASN 118 HA 0.18 0.13 0.32 -0.75 4.76 4.64 1t0bB1 ASN 118 HB2 0.25 -0.02 0.00 -0.04 2.88 3.08 1t0bB1 ASN 118 HB3 0.17 0.00 -0.05 -0.04 2.79 2.88 1t0bB1 ASN 118 HD21 0.22 -0.01 0.02 -0.04 7.03 7.21 1t0bB1 ASN 118 HD22 0.17 -0.02 -0.00 -0.04 7.74 7.85 1t0bB1 LEU 119 H 0.10 0.30 0.23 -0.55 8.37 8.46 1t0bB1 LEU 119 HA 0.06 0.31 0.65 -0.75 4.35 4.62 1t0bB1 LEU 119 HB2 -0.13 0.02 0.12 -0.04 1.64 1.61 1t0bB1 LEU 119 HB3 -0.08 0.07 -0.06 -0.04 1.64 1.53 1t0bB1 LEU 119 HG -0.65 -0.03 -0.26 -0.04 1.64 0.66 1t0bB1 LEU 119 HD13 -0.62 0.01 -0.21 -0.04 0.93 0.07 1t0bB1 LEU 119 HD23 -1.70 -0.02 -0.13 -0.04 0.89 -1.00 1t0bB1 LYS 120 H 0.06 0.46 0.11 -0.55 8.42 8.49 1t0bB1 LYS 120 HA 0.02 0.13 0.83 -0.75 4.32 4.54 1t0bB1 LYS 120 HB2 0.02 0.01 -0.04 -0.04 1.87 1.82 1t0bB1 LYS 120 HB3 -0.06 -0.01 -0.04 -0.04 1.79 1.63 1t0bB1 LYS 120 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 1t0bB1 LYS 120 HG3 0.06 0.00 -0.12 -0.04 1.46 1.35 1t0bB1 LYS 120 HD2 0.04 0.24 -0.04 -0.04 1.69 1.89 1t0bB1 LYS 120 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1t0bB1 LYS 120 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1t0bB1 LYS 120 HE3 0.06 -0.03 0.00 -0.04 2.99 2.97 1t0bB1 TRP 121 H -0.34 0.28 0.16 -0.55 7.97 7.53 1t0bB1 TRP 121 HA -0.15 0.24 0.63 -0.75 4.62 4.58 1t0bB1 TRP 121 HB2 -0.02 -0.03 0.08 -0.04 3.23 3.21 1t0bB1 TRP 121 HB3 -0.22 0.07 -0.25 -0.04 3.23 2.80 1t0bB1 TRP 121 HD1 -0.08 0.12 -0.21 -0.04 7.22 7.02 1t0bB1 TRP 121 HE1 0.06 0.03 -0.02 -0.04 10.20 10.23 1t0bB1 TRP 121 HE3 -0.01 -0.06 -0.29 -0.04 7.59 7.19 1t0bB1 TRP 121 HZ2 0.06 0.03 -0.02 -0.04 7.44 7.47 1t0bB1 TRP 121 HZ3 0.04 -0.07 -0.04 -0.04 7.13 7.02 1t0bB1 TRP 121 HH2 0.07 0.01 -0.02 -0.04 7.19 7.20 1t0bB1 ARG 122 H 0.20 0.52 0.20 -0.55 8.46 8.83 1t0bB1 ARG 122 HA -0.16 0.10 0.50 -0.75 4.34 4.03 1t0bB1 ARG 122 HB2 -0.20 0.19 -0.07 -0.04 1.90 1.78 1t0bB1 ARG 122 HB3 -0.13 -0.08 -0.06 -0.04 1.80 1.48 1t0bB1 ARG 122 HG2 -0.05 -0.15 -0.46 -0.04 1.67 0.98 1t0bB1 ARG 122 HG3 -0.09 0.06 -0.08 -0.04 1.67 1.52 1t0bB1 ARG 122 HD2 -0.07 0.04 -0.08 -0.04 3.22 3.07 1t0bB1 ARG 122 HD3 -0.12 0.07 -0.06 -0.04 3.22 3.08 1t0bB1 GLU 123 H 0.16 0.29 0.08 -0.55 8.60 8.58 1t0bB1 GLU 123 HA 0.07 0.02 0.91 -0.75 4.29 4.54 1t0bB1 GLU 123 HB2 0.25 0.01 0.06 -0.04 2.09 2.36 1t0bB1 GLU 123 HB3 0.19 0.08 0.22 -0.04 1.99 2.44 1t0bB1 GLU 123 HG2 0.14 0.01 -0.08 -0.04 2.34 2.37 1t0bB1 GLU 123 HG3 -0.05 -0.07 0.03 -0.04 2.34 2.20 1t0bB1 ALA 124 H 0.03 0.12 0.13 -0.55 8.40 8.14 1t0bB1 ALA 124 HA 0.05 0.23 0.71 -0.75 4.34 4.58 1t0bB1 ALA 124 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 1t0bB1 ASP 125 H 0.13 0.01 0.06 -0.55 8.40 8.05 1t0bB1 ASP 125 HA -0.05 -0.05 0.30 -0.75 4.63 4.07 1t0bB1 ASP 125 HB2 0.04 0.23 0.07 -0.04 2.71 3.02 1t0bB1 ASP 125 HB3 0.05 0.02 0.20 -0.04 2.70 2.92 1t0bB1 GLU 126 H -0.06 0.09 0.00 -0.55 8.60 8.09 1t0bB1 GLU 126 HA -0.01 0.34 0.91 -0.75 4.29 4.77 1t0bB1 GLU 126 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.14 1t0bB1 GLU 126 HB3 -0.02 0.04 -0.11 -0.04 1.99 1.86 1t0bB1 GLU 126 HG2 0.01 -0.00 -0.09 -0.04 2.34 2.22 1t0bB1 GLU 126 HG3 0.09 0.08 -0.19 -0.04 2.34 2.28 1t0bB1 LYS 127 H 0.05 0.06 0.22 -0.55 8.42 8.20 1t0bB1 LYS 127 HA 0.00 0.32 0.24 -0.75 4.32 4.13 1t0bB1 LYS 127 HB2 0.09 0.05 0.15 -0.04 1.87 2.12 1t0bB1 LYS 127 HB3 0.26 -0.12 0.08 -0.04 1.79 1.96 1t0bB1 LYS 127 HG2 0.08 0.03 -0.20 -0.04 1.46 1.33 1t0bB1 LYS 127 HG3 0.03 0.04 -0.04 -0.04 1.46 1.45 1t0bB1 LYS 127 HD2 0.16 -0.04 -0.11 -0.04 1.69 1.66 1t0bB1 LYS 127 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.51 1t0bB1 LYS 127 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 1t0bB1 LYS 127 HE3 0.10 -0.02 0.01 -0.04 2.99 3.04 1t0bB1 GLU 128 H -0.04 0.62 0.27 -0.55 8.60 8.90 1t0bB1 GLU 128 HA -0.24 0.31 0.91 -0.75 4.29 4.52 1t0bB1 GLU 128 HB2 -0.08 -0.03 -0.11 -0.04 2.09 1.83 1t0bB1 GLU 128 HB3 -0.16 -0.07 0.05 -0.04 1.99 1.78 1t0bB1 GLU 128 HG2 -0.32 -0.01 -0.35 -0.04 2.34 1.62 1t0bB1 GLU 128 HG3 -1.06 0.07 -0.07 -0.04 2.34 1.24 1t0bB1 ARG 129 H -0.02 0.62 0.32 -0.55 8.46 8.83 1t0bB1 ARG 129 HA -0.22 0.26 1.04 -0.75 4.34 4.67 1t0bB1 ARG 129 HB2 -0.26 -0.01 -0.07 -0.04 1.90 1.52 1t0bB1 ARG 129 HB3 -0.10 -0.04 0.17 -0.04 1.80 1.79 1t0bB1 ARG 129 HG2 -1.44 0.00 -0.26 -0.04 1.67 -0.07 1t0bB1 ARG 129 HG3 -0.84 0.04 -0.12 -0.04 1.67 0.71 1t0bB1 ARG 129 HD2 -0.60 -0.01 -0.07 -0.04 3.22 2.50 1t0bB1 ARG 129 HD3 -2.21 0.02 -0.11 -0.04 3.22 0.88 1t0bB1 LEU 130 H -0.16 0.76 0.24 -0.55 8.37 8.66 1t0bB1 LEU 130 HA 0.08 0.03 0.56 -0.75 4.35 4.26 1t0bB1 LEU 130 HB2 -0.15 -0.03 0.21 -0.04 1.64 1.63 1t0bB1 LEU 130 HB3 -0.14 0.03 -0.06 -0.04 1.64 1.42 1t0bB1 LEU 130 HG -0.18 -0.06 -0.18 -0.04 1.64 1.18 1t0bB1 LEU 130 HD13 -0.25 0.03 -0.12 -0.04 0.93 0.55 1t0bB1 LEU 130 HD23 -0.29 -0.01 -0.09 -0.04 0.89 0.47 1t0bB1 TRP 131 H 0.44 0.64 0.33 -0.55 7.97 8.83 1t0bB1 TRP 131 HA 0.23 0.16 0.81 -0.75 4.62 5.06 1t0bB1 TRP 131 HB2 0.11 0.06 0.22 -0.04 3.23 3.58 1t0bB1 TRP 131 HB3 0.09 0.12 -0.02 -0.04 3.23 3.37 1t0bB1 TRP 131 HD1 0.07 0.05 0.08 -0.04 7.22 7.38 1t0bB1 TRP 131 HE1 -0.30 -0.05 -0.02 -0.04 10.20 9.79 1t0bB1 TRP 131 HE3 0.12 0.17 0.04 -0.04 7.59 7.88 1t0bB1 TRP 131 HZ2 -0.38 -0.03 -0.05 -0.04 7.44 6.94 1t0bB1 TRP 131 HZ3 0.13 -0.00 -0.04 -0.04 7.13 7.18 1t0bB1 TRP 131 HH2 -0.06 -0.02 -0.04 -0.04 7.19 7.02 1t0bB1 VAL 132 H 0.33 0.69 0.34 -0.55 8.24 9.05 1t0bB1 VAL 132 HA -0.17 0.13 0.69 -0.75 4.13 4.04 1t0bB1 VAL 132 HB 0.09 0.03 0.18 -0.04 2.12 2.38 1t0bB1 VAL 132 HG13 -0.12 -0.01 -0.19 -0.04 0.97 0.61 1t0bB1 VAL 132 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.80 1t0bB1 VAL 133 H -0.07 0.63 0.28 -0.55 8.24 8.53 1t0bB1 VAL 133 HA 0.03 0.17 0.81 -0.75 4.13 4.39 1t0bB1 VAL 133 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 1t0bB1 VAL 133 HG13 0.10 0.02 -0.26 -0.04 0.97 0.78 1t0bB1 VAL 133 HG23 0.03 0.05 -0.35 -0.04 0.95 0.63 1t0bB1 ALA 134 H -0.12 0.15 0.02 -0.55 8.40 7.90 1t0bB1 ALA 134 HA -0.02 0.18 0.80 -0.75 4.34 4.55 1t0bB1 ALA 134 HB3 -0.08 0.04 0.13 -0.04 1.41 1.45 1t0bB1 PRO 135 HA -0.03 0.11 0.23 -0.51 4.44 4.23 1t0bB1 PRO 135 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 1t0bB1 PRO 135 HB3 0.01 0.05 0.01 -0.04 2.02 2.06 1t0bB1 PRO 135 HG2 0.00 0.01 -0.01 -0.04 2.03 2.00 1t0bB1 PRO 135 HG3 0.01 0.06 -0.02 -0.04 2.03 2.04 1t0bB1 PRO 135 HD2 -0.00 0.15 0.02 -0.04 3.68 3.81 1t0bB1 PRO 135 HD3 -0.00 0.13 -0.37 -0.04 3.65 3.37 1t0bB1 GLY 136 H 0.00 0.06 -0.36 -0.55 8.43 7.59 1t0bB1 GLY 136 HA2 -0.01 0.22 0.82 -0.51 4.01 4.54 1t0bB1 GLY 136 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.75 1t0bB1 HIS 137 H 0.03 0.49 -0.23 -0.55 8.41 8.15 1t0bB1 HIS 137 HA -0.07 0.15 0.33 -0.75 4.63 4.28 1t0bB1 HIS 137 HB2 -0.14 -0.00 0.10 -0.04 3.26 3.18 1t0bB1 HIS 137 HB3 -0.22 -0.06 0.08 -0.04 3.20 2.95 1t0bB1 HIS 137 HD2 -0.11 0.01 -0.04 -0.04 6.97 6.79 1t0bB1 HIS 137 HE1 -1.79 0.08 -0.05 -0.04 7.75 5.95 1t0bB1 PRO 138 HA -0.02 0.08 0.34 -0.51 4.44 4.32 1t0bB1 PRO 138 HB2 0.08 0.07 -0.02 -0.04 2.28 2.37 1t0bB1 PRO 138 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 1t0bB1 PRO 138 HG2 0.06 0.08 0.08 -0.04 2.03 2.22 1t0bB1 PRO 138 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 1t0bB1 PRO 138 HD2 -1.25 0.05 0.19 -0.04 3.68 2.63 1t0bB1 PRO 138 HD3 -0.31 0.21 0.23 -0.04 3.65 3.73 1t0bB1 ILE 139 H 0.30 0.04 -0.46 -0.55 8.25 7.58 1t0bB1 ILE 139 HA -0.14 0.10 0.10 -0.75 4.18 3.50 1t0bB1 ILE 139 HB -0.49 -0.05 -0.06 -0.04 1.89 1.25 1t0bB1 ILE 139 HG12 -0.55 0.06 -0.15 -0.04 1.49 0.81 1t0bB1 ILE 139 HG13 -0.57 -0.02 -0.08 -0.04 1.21 0.50 1t0bB1 ILE 139 HG23 -0.68 0.01 -0.14 -0.04 0.93 0.07 1t0bB1 ILE 139 HD13 -1.82 -0.00 -0.09 -0.04 0.88 -1.07 1t0bB1 VAL 140 H -0.06 0.41 -0.37 -0.55 8.24 7.68 1t0bB1 VAL 140 HA -0.00 0.18 0.67 -0.75 4.13 4.22 1t0bB1 VAL 140 HB -0.07 -0.04 0.09 -0.04 2.12 2.05 1t0bB1 VAL 140 HG13 -0.39 -0.04 -0.16 -0.04 0.97 0.34 1t0bB1 VAL 140 HG23 -0.07 0.03 -0.08 -0.04 0.95 0.79 1t0bB1 GLU 141 H -0.00 0.39 -0.44 -0.55 8.60 8.00 1t0bB1 GLU 141 HA 0.01 -0.04 0.37 -0.75 4.29 3.88 1t0bB1 GLU 141 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1t0bB1 GLU 141 HB3 0.03 0.06 0.09 -0.04 1.99 2.13 1t0bB1 GLU 141 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 1t0bB1 GLU 141 HG3 0.01 -0.05 0.02 -0.04 2.34 2.29 1t0bB1 GLY 142 H 0.01 0.08 0.19 -0.55 8.43 8.17 1t0bB1 GLY 142 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 1t0bB1 GLY 142 HA3 0.04 0.14 0.47 -0.51 4.01 4.15 1t0bB1 ILE 143 H 0.02 0.36 -0.07 -0.55 8.25 8.02 1t0bB1 ILE 143 HA 0.04 0.10 0.38 -0.75 4.18 3.94 1t0bB1 ILE 143 HB 0.06 0.25 0.03 -0.04 1.89 2.20 1t0bB1 ILE 143 HG12 0.07 0.18 -0.41 -0.04 1.49 1.29 1t0bB1 ILE 143 HG13 0.16 -0.07 -0.11 -0.04 1.21 1.15 1t0bB1 ILE 143 HG23 0.19 -0.00 -0.24 -0.04 0.93 0.83 1t0bB1 ILE 143 HD13 0.07 -0.02 -0.20 -0.04 0.88 0.69 1t0bB1 GLY 144 H -0.01 0.01 0.04 -0.55 8.43 7.93 1t0bB1 GLY 144 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.77 1t0bB1 GLY 144 HA3 -0.12 0.16 0.74 -0.51 4.01 4.28 1t0bB1 PRO 145 HA 0.08 0.12 0.54 -0.51 4.44 4.67 1t0bB1 PRO 145 HB2 0.27 0.01 0.02 -0.04 2.28 2.54 1t0bB1 PRO 145 HB3 0.12 0.03 0.12 -0.04 2.02 2.25 1t0bB1 PRO 145 HG2 -0.37 0.03 0.07 -0.04 2.03 1.71 1t0bB1 PRO 145 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 1t0bB1 PRO 145 HD2 -0.31 0.16 0.27 -0.04 3.68 3.76 1t0bB1 PRO 145 HD3 -0.10 0.10 0.21 -0.04 3.65 3.82 1t0bB1 TYR 146 H -0.43 0.26 -0.08 -0.55 8.29 7.49 1t0bB1 TYR 146 HA -0.03 0.21 0.53 -0.75 4.56 4.51 1t0bB1 TYR 146 HB2 -0.66 -0.02 -0.14 -0.04 3.06 2.19 1t0bB1 TYR 146 HB3 -0.96 0.05 -0.09 -0.04 2.98 1.93 1t0bB1 TYR 146 HD2 -0.62 -0.01 -0.44 -0.04 7.15 6.03 1t0bB1 TYR 146 HE2 -0.21 -0.01 -0.08 -0.04 6.85 6.50 1t0bB1 ILE 147 H 0.04 0.49 0.25 -0.55 8.25 8.48 1t0bB1 ILE 147 HA -0.03 0.20 0.83 -0.75 4.18 4.42 1t0bB1 ILE 147 HB -0.14 -0.08 0.11 -0.04 1.89 1.74 1t0bB1 ILE 147 HG12 -0.01 0.05 -0.03 -0.04 1.49 1.46 1t0bB1 ILE 147 HG13 0.08 0.05 -0.30 -0.04 1.21 1.01 1t0bB1 ILE 147 HG23 -0.31 -0.02 -0.17 -0.04 0.93 0.39 1t0bB1 ILE 147 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1t0bB1 GLU 148 H 0.02 0.25 0.15 -0.55 8.60 8.47 1t0bB1 GLU 148 HA -0.10 0.25 1.14 -0.75 4.29 4.82 1t0bB1 GLU 148 HB2 0.11 0.00 -0.02 -0.04 2.09 2.14 1t0bB1 GLU 148 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 1t0bB1 GLU 148 HG2 -0.03 -0.03 -0.20 -0.04 2.34 2.04 1t0bB1 GLU 148 HG3 -0.13 0.05 -0.00 -0.04 2.34 2.22 1t0bB1 LEU 149 H -0.11 0.76 0.30 -0.55 8.37 8.78 1t0bB1 LEU 149 HA -0.04 0.12 0.86 -0.75 4.35 4.53 1t0bB1 LEU 149 HB2 -0.15 -0.03 0.08 -0.04 1.64 1.49 1t0bB1 LEU 149 HB3 -0.14 0.03 -0.01 -0.04 1.64 1.48 1t0bB1 LEU 149 HG -0.24 0.00 -0.34 -0.04 1.64 1.02 1t0bB1 LEU 149 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.59 1t0bB1 LEU 149 HD23 -0.26 0.06 -0.01 -0.04 0.89 0.64 1t0bB1 GLU 150 H -0.02 0.17 0.10 -0.55 8.60 8.30 1t0bB1 GLU 150 HA -0.02 0.06 0.20 -0.75 4.29 3.78 1t0bB1 GLU 150 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1t0bB1 GLU 150 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 1t0bB1 GLU 150 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1t0bB1 GLU 150 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 1t0bB1 GLN 151 H -0.17 0.13 -0.19 -0.55 8.47 7.70 1t0bB1 GLN 151 HA -0.22 0.28 0.42 -0.75 4.36 4.09 1t0bB1 GLN 151 HB2 -0.39 -0.08 -0.00 -0.04 2.15 1.64 1t0bB1 GLN 151 HB3 -0.54 -0.11 -0.06 -0.04 2.02 1.28 1t0bB1 GLN 151 HG2 -0.08 0.33 -0.20 -0.04 2.40 2.41 1t0bB1 GLN 151 HG3 -0.07 -0.14 -0.45 -0.04 2.39 1.68 1t0bB1 GLN 151 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 1t0bB1 GLN 151 HE22 0.00 0.03 -0.05 -0.04 7.69 7.63 1t0bB1 GLU 152 H -0.29 0.56 0.19 -0.55 8.60 8.52 1t0bB1 GLU 152 HA -0.53 -0.01 0.24 -0.75 4.29 3.23 1t0bB1 GLU 152 HB2 -0.11 0.08 -0.15 -0.04 2.09 1.86 1t0bB1 GLU 152 HB3 -0.05 0.12 -0.06 -0.04 1.99 1.95 1t0bB1 GLU 152 HG2 -0.20 0.20 0.22 -0.04 2.34 2.52 1t0bB1 GLU 152 HG3 -0.18 0.03 0.04 -0.04 2.34 2.18 1t0bB1 GLU 153 H -0.01 0.06 0.16 -0.55 8.60 8.27 1t0bB1 GLU 153 HA -0.05 0.03 0.94 -0.75 4.29 4.46 1t0bB1 GLU 153 HB2 -0.58 -0.10 0.11 -0.04 2.09 1.49 1t0bB1 GLU 153 HB3 -0.13 -0.04 0.13 -0.04 1.99 1.90 1t0bB1 GLU 153 HG2 0.01 0.17 -0.39 -0.04 2.34 2.09 1t0bB1 GLU 153 HG3 0.02 0.15 -0.14 -0.04 2.34 2.33 1t0bB1 MET 154 H -0.16 0.35 0.28 -0.55 8.47 8.39 1t0bB1 MET 154 HA -1.37 0.07 0.36 -0.75 4.52 2.82 1t0bB1 MET 154 HB2 -0.45 -0.05 0.02 -0.04 2.15 1.62 1t0bB1 MET 154 HB3 -0.31 -0.04 0.07 -0.04 2.03 1.71 1t0bB1 MET 154 HG2 -1.72 0.10 -0.18 -0.04 2.63 0.79 1t0bB1 MET 154 HG3 -0.44 -0.08 -0.19 -0.04 2.56 1.81 1t0bB1 MET 154 HE3 -0.17 -0.03 -0.40 -0.04 2.10 1.46 1t0bB1 TYR 155 H -0.77 0.19 0.15 -0.55 8.29 7.31 1t0bB1 TYR 155 HA -0.37 0.38 0.72 -0.75 4.56 4.53 1t0bB1 TYR 155 HB2 -1.42 -0.08 -0.02 -0.04 3.06 1.49 1t0bB1 TYR 155 HB3 -1.40 0.06 -0.05 -0.04 2.98 1.55 1t0bB1 TYR 155 HD2 -0.63 0.11 -0.11 -0.04 7.15 6.49 1t0bB1 TYR 155 HE2 -0.35 0.02 -0.14 -0.04 6.85 6.34 1t0bB1 GLY 156 H -0.06 0.48 0.16 -0.55 8.43 8.47 1t0bB1 GLY 156 HA2 0.26 0.28 0.83 -0.51 4.01 4.87 1t0bB1 GLY 156 HA3 0.04 -0.01 0.07 -0.51 4.01 3.60 1t0bB1 GLU 157 H 0.23 0.43 0.30 -0.55 8.60 9.02 1t0bB1 GLU 157 HA 0.12 -0.09 0.46 -0.75 4.29 4.03 1t0bB1 GLU 157 HB2 0.14 0.01 0.12 -0.04 2.09 2.32 1t0bB1 GLU 157 HB3 0.18 0.02 0.10 -0.04 1.99 2.25 1t0bB1 GLU 157 HG2 0.11 0.09 0.07 -0.04 2.34 2.56 1t0bB1 GLU 157 HG3 0.09 0.03 -0.04 -0.04 2.34 2.38 1t0bB1 PHE 158 H 0.25 0.10 0.07 -0.55 8.34 8.21 1t0bB1 PHE 158 HA 0.07 -0.03 0.40 -0.75 4.62 4.30 1t0bB1 PHE 158 HB2 0.04 0.02 0.07 -0.04 3.15 3.24 1t0bB1 PHE 158 HB3 0.05 0.01 0.11 -0.04 3.06 3.19 1t0bB1 PHE 158 HD2 0.03 -0.06 -0.07 -0.04 7.28 7.14 1t0bB1 PHE 158 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.27 1t0bB1 PHE 158 HZ -0.03 0.06 -0.02 -0.04 7.32 7.29 1t0bB1 PHE 159 H -0.25 0.10 0.17 -0.55 8.34 7.80 1t0bB1 PHE 159 HA -0.27 0.31 0.76 -0.75 4.62 4.66 1t0bB1 PHE 159 HB2 -0.49 -0.08 0.02 -0.04 3.15 2.57 1t0bB1 PHE 159 HB3 -0.51 -0.03 0.17 -0.04 3.06 2.66 1t0bB1 PHE 159 HD2 -0.40 0.10 -0.09 -0.04 7.28 6.86 1t0bB1 PHE 159 HE2 -0.18 0.13 -0.11 -0.04 7.38 7.18 1t0bB1 PHE 159 HZ -0.63 -0.03 -0.11 -0.04 7.32 6.51 1t0bB1 ASP 160 H -0.11 0.70 0.05 -0.55 8.40 8.49 1t0bB1 ASP 160 HA -0.64 0.14 0.42 -0.75 4.63 3.80 1t0bB1 ASP 160 HB2 0.06 0.07 -0.01 -0.04 2.71 2.78 1t0bB1 ASP 160 HB3 -0.01 -0.24 0.21 -0.04 2.70 2.61 1t0bB1 ILE 161 H -0.52 0.55 0.21 -0.55 8.25 7.93 1t0bB1 ILE 161 HA -0.39 0.14 0.76 -0.75 4.18 3.93 1t0bB1 ILE 161 HB -0.29 0.17 -0.02 -0.04 1.89 1.70 1t0bB1 ILE 161 HG12 -0.93 -0.09 -0.15 -0.04 1.49 0.28 1t0bB1 ILE 161 HG13 -0.28 0.00 -0.15 -0.04 1.21 0.74 1t0bB1 ILE 161 HG23 -1.10 -0.04 -0.26 -0.04 0.93 -0.51 1t0bB1 ILE 161 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.72 1t0bB1 PRO 162 HA 0.01 0.00 0.62 -0.51 4.44 4.56 1t0bB1 PRO 162 HB2 0.07 0.12 -0.09 -0.04 2.28 2.34 1t0bB1 PRO 162 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1t0bB1 PRO 162 HG2 -0.19 0.02 0.05 -0.04 2.03 1.86 1t0bB1 PRO 162 HG3 -0.16 0.34 0.16 -0.04 2.03 2.33 1t0bB1 PRO 162 HD2 -0.37 0.04 0.17 -0.04 3.68 3.47 1t0bB1 PRO 162 HD3 -0.26 0.12 0.11 -0.04 3.65 3.58 1t0bB1 GLU 163 H 0.06 0.05 0.12 -0.55 8.60 8.28 1t0bB1 GLU 163 HA 0.06 0.02 0.34 -0.75 4.29 3.95 1t0bB1 GLU 163 HB2 0.05 -0.06 0.15 -0.04 2.09 2.19 1t0bB1 GLU 163 HB3 0.05 -0.02 0.11 -0.04 1.99 2.09 1t0bB1 GLU 163 HG2 0.03 0.30 -0.16 -0.04 2.34 2.47 1t0bB1 GLU 163 HG3 0.04 -0.08 0.04 -0.04 2.34 2.30 1t0bB1 PRO 164 HA -0.35 0.11 0.48 -0.51 4.44 4.17 1t0bB1 PRO 164 HB2 -0.14 -0.12 -0.31 -0.04 2.28 1.67 1t0bB1 PRO 164 HB3 -0.47 0.04 0.11 -0.04 2.02 1.66 1t0bB1 PRO 164 HG2 -0.03 -0.07 0.02 -0.04 2.03 1.92 1t0bB1 PRO 164 HG3 -0.03 0.09 0.04 -0.04 2.03 2.08 1t0bB1 PRO 164 HD2 0.00 0.01 0.14 -0.04 3.68 3.80 1t0bB1 PRO 164 HD3 0.03 0.14 0.17 -0.04 3.65 3.95 1t0bB1 ASP 165 H -0.16 0.32 0.32 -0.55 8.40 8.32 1t0bB1 ASP 165 HA 0.03 0.06 0.54 -0.75 4.63 4.51 1t0bB1 ASP 165 HB2 0.04 -0.02 -0.12 -0.04 2.71 2.57 1t0bB1 ASP 165 HB3 0.09 -0.01 -0.06 -0.04 2.70 2.68 1t0bB1 GLU 166 H -0.13 0.24 0.06 -0.55 8.60 8.22 1t0bB1 GLU 166 HA -0.03 0.18 0.62 -0.75 4.29 4.30 1t0bB1 GLU 166 HB2 -0.06 -0.07 -0.05 -0.04 2.09 1.86 1t0bB1 GLU 166 HB3 -0.12 -0.01 -0.20 -0.04 1.99 1.62 1t0bB1 GLU 166 HG2 0.02 0.05 0.08 -0.04 2.34 2.45 1t0bB1 GLU 166 HG3 0.06 0.06 -0.27 -0.04 2.34 2.15 1t0bB1 THR 167 H -0.04 0.24 0.10 -0.55 8.28 8.03 1t0bB1 THR 167 HA -0.01 0.19 1.03 -0.75 4.39 4.84 1t0bB1 THR 167 HB 0.01 0.02 0.13 -0.04 4.32 4.43 1t0bB1 THR 167 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 1t0bB1 ILE 168 H 0.04 0.69 0.32 -0.55 8.25 8.76 1t0bB1 ILE 168 HA -0.21 0.12 0.66 -0.75 4.18 3.99 1t0bB1 ILE 168 HB 0.05 -0.04 -0.01 -0.04 1.89 1.86 1t0bB1 ILE 168 HG12 -0.17 0.06 -0.26 -0.04 1.49 1.08 1t0bB1 ILE 168 HG13 -0.58 0.02 -0.17 -0.04 1.21 0.44 1t0bB1 ILE 168 HG23 -0.61 0.01 -0.13 -0.04 0.93 0.15 1t0bB1 ILE 168 HD13 -0.70 0.01 -0.27 -0.04 0.88 -0.12 1t0bB1 PHE 169 H 0.24 0.23 0.31 -0.55 8.34 8.57 1t0bB1 PHE 169 HA 0.16 0.46 0.86 -0.75 4.62 5.35 1t0bB1 PHE 169 HB2 0.24 -0.13 -0.12 -0.04 3.15 3.09 1t0bB1 PHE 169 HB3 0.19 -0.05 -0.21 -0.04 3.06 2.95 1t0bB1 PHE 169 HD2 0.24 -0.02 -0.35 -0.04 7.28 7.10 1t0bB1 PHE 169 HE2 -0.00 0.06 -0.19 -0.04 7.38 7.21 1t0bB1 PHE 169 HZ 0.01 0.09 -0.16 -0.04 7.32 7.22 1t0bB1 ILE 170 H 0.35 0.70 0.26 -0.55 8.25 9.02 1t0bB1 ILE 170 HA 0.23 0.17 1.07 -0.75 4.18 4.90 1t0bB1 ILE 170 HB 0.21 0.03 0.12 -0.04 1.89 2.21 1t0bB1 ILE 170 HG12 0.12 -0.01 -0.01 -0.04 1.49 1.54 1t0bB1 ILE 170 HG13 0.13 -0.05 -0.40 -0.04 1.21 0.85 1t0bB1 ILE 170 HG23 0.16 -0.00 -0.12 -0.04 0.93 0.93 1t0bB1 ILE 170 HD13 0.07 0.01 -0.06 -0.04 0.88 0.86 1t0bB1 SER 171 H 0.25 0.58 0.38 -0.55 8.46 9.13 1t0bB1 SER 171 HA 0.13 0.27 1.02 -0.75 4.49 5.16 1t0bB1 SER 171 HB2 0.12 -0.05 0.06 -0.04 3.95 4.04 1t0bB1 SER 171 HB3 -0.65 0.06 -0.13 -0.04 3.93 3.17 1t0bB1 TRP 172 H 0.25 0.65 0.47 -0.55 7.97 8.79 1t0bB1 TRP 172 HA 0.07 0.22 0.91 -0.75 4.62 5.06 1t0bB1 TRP 172 HB2 0.24 0.04 0.11 -0.04 3.23 3.58 1t0bB1 TRP 172 HB3 0.10 -0.07 0.25 -0.04 3.23 3.46 1t0bB1 TRP 172 HD1 0.05 0.01 -0.01 -0.04 7.22 7.23 1t0bB1 TRP 172 HE1 0.04 0.00 -0.05 -0.04 10.20 10.16 1t0bB1 TRP 172 HE3 -0.06 -0.13 -0.38 -0.04 7.59 6.98 1t0bB1 TRP 172 HZ2 0.03 0.02 -0.06 -0.04 7.44 7.39 1t0bB1 TRP 172 HZ3 -0.02 -0.06 -0.19 -0.04 7.13 6.82 1t0bB1 TRP 172 HH2 0.02 0.00 -0.06 -0.04 7.19 7.10 1t0bB1 PHE 173 H -0.34 0.60 0.23 -0.55 8.34 8.28 1t0bB1 PHE 173 HA -0.16 0.32 0.92 -0.75 4.62 4.94 1t0bB1 PHE 173 HB2 -0.24 -0.00 0.01 -0.04 3.15 2.87 1t0bB1 PHE 173 HB3 -0.21 -0.13 -0.07 -0.04 3.06 2.60 1t0bB1 PHE 173 HD2 -0.07 0.08 -0.31 -0.04 7.28 6.93 1t0bB1 PHE 173 HE2 -0.06 0.03 -0.21 -0.04 7.38 7.09 1t0bB1 PHE 173 HZ -0.22 -0.02 -0.06 -0.04 7.32 6.98 1t0bB1 GLU 174 H -0.10 0.53 0.22 -0.55 8.60 8.71 1t0bB1 GLU 174 HA -0.64 0.09 0.22 -0.75 4.29 3.20 1t0bB1 GLU 174 HB2 0.07 -0.02 0.25 -0.04 2.09 2.35 1t0bB1 GLU 174 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.97 1t0bB1 GLU 174 HG2 0.01 0.04 -0.10 -0.04 2.34 2.26 1t0bB1 GLU 174 HG3 0.16 0.04 0.07 -0.04 2.34 2.56 1t0bB1 GLY 175 H -0.14 -0.01 -0.20 -0.55 8.43 7.53 1t0bB1 GLY 175 HA2 -0.10 0.13 0.52 -0.51 4.01 4.05 1t0bB1 GLY 175 HA3 -0.11 -0.05 0.28 -0.51 4.01 3.62 1t0bB1 GLY 176 H -0.33 0.47 -0.26 -0.55 8.43 7.75 1t0bB1 GLY 176 HA2 -0.19 0.05 0.24 -0.51 4.01 3.60 1t0bB1 GLY 176 HA3 -0.10 0.19 0.78 -0.51 4.01 4.36 1t0bB1 GLU 177 H -0.11 -0.06 -0.08 -0.55 8.60 7.80 1t0bB1 GLU 177 HA 0.01 0.20 0.69 -0.75 4.29 4.44 1t0bB1 GLU 177 HB2 -0.05 -0.10 -0.12 -0.04 2.09 1.79 1t0bB1 GLU 177 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 1t0bB1 GLU 177 HG2 -0.06 -0.01 -0.17 -0.04 2.34 2.06 1t0bB1 GLU 177 HG3 -0.03 0.09 -0.15 -0.04 2.34 2.21 1t0bB1 VAL 178 H 0.14 0.15 0.29 -0.55 8.24 8.28 1t0bB1 VAL 178 HA 0.25 0.35 1.06 -0.75 4.13 5.04 1t0bB1 VAL 178 HB 0.18 0.01 0.17 -0.04 2.12 2.44 1t0bB1 VAL 178 HG13 0.11 0.01 -0.11 -0.04 0.97 0.95 1t0bB1 VAL 178 HG23 0.12 -0.03 -0.04 -0.04 0.95 0.96 1t0bB1 PHE 179 H 0.31 0.47 0.32 -0.55 8.34 8.88 1t0bB1 PHE 179 HA 0.14 -0.00 0.50 -0.75 4.62 4.51 1t0bB1 PHE 179 HB2 0.31 0.27 -0.28 -0.04 3.15 3.41 1t0bB1 PHE 179 HB3 0.27 -0.12 -0.06 -0.04 3.06 3.12 1t0bB1 PHE 179 HD2 0.06 -0.12 -0.48 -0.04 7.28 6.70 1t0bB1 PHE 179 HE2 -0.30 0.06 -0.20 -0.04 7.38 6.90 1t0bB1 PHE 179 HZ -2.28 0.06 -0.14 -0.04 7.32 4.92 1t0bB1 ARG 180 H -0.43 0.17 0.08 -0.55 8.46 7.73 1t0bB1 ARG 180 HA 0.11 0.18 0.99 -0.75 4.34 4.87 1t0bB1 ARG 180 HB2 -0.07 -0.00 0.21 -0.04 1.90 2.00 1t0bB1 ARG 180 HB3 0.06 0.07 0.09 -0.04 1.80 1.99 1t0bB1 ARG 180 HG2 0.05 0.06 0.05 -0.04 1.67 1.79 1t0bB1 ARG 180 HG3 0.01 -0.11 0.02 -0.04 1.67 1.54 1t0bB1 ARG 180 HD2 0.02 0.07 0.04 -0.04 3.22 3.31 1t0bB1 ARG 180 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1t0bB1 SER 181 H 0.29 0.35 0.16 -0.55 8.46 8.71 1t0bB1 SER 181 HA 0.54 0.13 0.19 -0.75 4.49 4.59 1t0bB1 SER 181 HB2 0.09 0.00 0.06 -0.04 3.95 4.05 1t0bB1 SER 181 HB3 0.35 0.00 -0.07 -0.04 3.93 4.17 1t0bB1 GLY 182 H 0.34 0.34 0.08 -0.55 8.43 8.64 1t0bB1 GLY 182 HA2 0.11 0.49 0.83 -0.51 4.01 4.93 1t0bB1 GLY 182 HA3 0.65 -0.07 0.44 -0.51 4.01 4.53 1t0bB1 CYS 183 H 0.03 0.60 0.32 -0.55 8.50 8.90 1t0bB1 CYS 183 HA -0.00 0.22 1.12 -0.75 4.58 5.16 1t0bB1 CYS 183 HB2 0.33 -0.07 0.07 -0.04 2.97 3.25 1t0bB1 CYS 183 HB3 -0.28 0.10 -0.02 -0.04 2.97 2.74 1t0bB1 THR 184 H -0.19 0.54 0.40 -0.55 8.28 8.48 1t0bB1 THR 184 HA 0.19 0.36 1.20 -0.75 4.39 5.39 1t0bB1 THR 184 HB 0.25 0.13 0.13 -0.04 4.32 4.79 1t0bB1 THR 184 HG23 -0.63 -0.01 -0.08 -0.04 1.22 0.46 1t0bB1 PHE 185 H 0.47 0.72 0.44 -0.55 8.34 9.42 1t0bB1 PHE 185 HA 0.16 -0.01 0.63 -0.75 4.62 4.65 1t0bB1 PHE 185 HB2 0.17 -0.02 -0.07 -0.04 3.15 3.19 1t0bB1 PHE 185 HB3 0.09 0.09 0.06 -0.04 3.06 3.26 1t0bB1 PHE 185 HD2 0.18 0.03 -0.16 -0.04 7.28 7.28 1t0bB1 PHE 185 HE2 0.17 0.12 -0.21 -0.04 7.38 7.42 1t0bB1 PHE 185 HZ 0.05 -0.04 -0.12 -0.04 7.32 7.17 1t0bB1 THR 186 H 0.24 0.21 0.19 -0.55 8.28 8.37 1t0bB1 THR 186 HA 0.16 0.35 0.96 -0.75 4.39 5.11 1t0bB1 THR 186 HB 0.11 -0.09 0.09 -0.04 4.32 4.39 1t0bB1 THR 186 HG23 0.05 0.05 -0.21 -0.04 1.22 1.07 1t0bB1 ARG 187 H 0.07 0.85 0.04 -0.55 8.46 8.87 1t0bB1 ARG 187 HA 0.03 0.07 0.82 -0.75 4.34 4.51 1t0bB1 ARG 187 HB2 0.00 -0.01 -0.03 -0.04 1.90 1.83 1t0bB1 ARG 187 HB3 -0.03 -0.03 -0.00 -0.04 1.80 1.69 1t0bB1 ARG 187 HG2 0.07 -0.12 -0.55 -0.04 1.67 1.03 1t0bB1 ARG 187 HG3 -0.03 -0.04 -0.14 -0.04 1.67 1.42 1t0bB1 ARG 187 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.18 1t0bB1 ARG 187 HD3 0.03 0.08 0.13 -0.04 3.22 3.41 1t0bB1 GLY 188 H 0.02 0.10 0.11 -0.55 8.43 8.12 1t0bB1 GLY 188 HA2 0.04 -0.03 0.39 -0.51 4.01 3.90 1t0bB1 GLY 188 HA3 0.01 0.10 0.68 -0.51 4.01 4.29 1t0bB1 LYS 189 H 0.01 0.65 0.33 -0.55 8.42 8.86 1t0bB1 LYS 189 HA -0.00 0.09 0.77 -0.75 4.32 4.42 1t0bB1 LYS 189 HB2 -0.01 0.05 -0.36 -0.04 1.87 1.51 1t0bB1 LYS 189 HB3 -0.02 -0.09 0.01 -0.04 1.79 1.66 1t0bB1 LYS 189 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.36 1t0bB1 LYS 189 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1t0bB1 LYS 189 HD2 -0.01 0.13 -0.10 -0.04 1.69 1.66 1t0bB1 LYS 189 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.49 1t0bB1 LYS 189 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1t0bB1 LYS 189 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 1t0bB1 GLY 190 H -0.00 0.41 0.06 -0.55 8.43 8.35 1t0bB1 GLY 190 HA2 -0.02 0.13 0.36 -0.51 4.01 3.97 1t0bB1 GLY 190 HA3 0.00 0.16 0.28 -0.51 4.01 3.94 1t0bB1 LYS 191 H -0.05 0.33 0.17 -0.55 8.42 8.30 1t0bB1 LYS 191 HA 0.08 0.17 0.96 -0.75 4.32 4.78 1t0bB1 LYS 191 HB2 -0.39 0.13 0.20 -0.04 1.87 1.77 1t0bB1 LYS 191 HB3 -0.89 -0.07 0.01 -0.04 1.79 0.80 1t0bB1 LYS 191 HG2 -0.23 -0.07 -0.03 -0.04 1.46 1.08 1t0bB1 LYS 191 HG3 -0.23 0.08 -0.13 -0.04 1.46 1.14 1t0bB1 LYS 191 HD2 -0.92 0.21 0.05 -0.04 1.69 0.99 1t0bB1 LYS 191 HD3 -1.15 -0.13 -0.03 -0.04 1.68 0.33 1t0bB1 LYS 191 HE2 -0.35 -0.07 0.02 -0.04 2.99 2.55 1t0bB1 LYS 191 HE3 -0.21 -0.09 -0.02 -0.04 2.99 2.63 1t0bB1 ILE 192 H 0.45 0.64 0.40 -0.55 8.25 9.19 1t0bB1 ILE 192 HA 0.37 0.37 1.04 -0.75 4.18 5.21 1t0bB1 ILE 192 HB 0.51 -0.09 0.05 -0.04 1.89 2.31 1t0bB1 ILE 192 HG12 0.19 -0.00 -0.19 -0.04 1.49 1.45 1t0bB1 ILE 192 HG13 0.20 0.00 -0.55 -0.04 1.21 0.82 1t0bB1 ILE 192 HG23 0.45 -0.02 -0.24 -0.04 0.93 1.08 1t0bB1 ILE 192 HD13 0.11 -0.02 -0.24 -0.04 0.88 0.69 1t0bB1 PHE 193 H 0.49 0.62 0.40 -0.55 8.34 9.30 1t0bB1 PHE 193 HA 0.23 0.27 1.02 -0.75 4.62 5.38 1t0bB1 PHE 193 HB2 0.16 0.05 -0.05 -0.04 3.15 3.27 1t0bB1 PHE 193 HB3 0.21 -0.04 0.15 -0.04 3.06 3.34 1t0bB1 PHE 193 HD2 -0.06 0.04 -0.16 -0.04 7.28 7.06 1t0bB1 PHE 193 HE2 -0.34 -0.09 -0.17 -0.04 7.38 6.73 1t0bB1 PHE 193 HZ -0.02 -0.07 -0.05 -0.04 7.32 7.14 1t0bB1 TYR 194 H 0.24 0.70 0.31 -0.55 8.29 8.99 1t0bB1 TYR 194 HA -0.11 0.19 0.89 -0.75 4.56 4.78 1t0bB1 TYR 194 HB2 0.09 0.01 0.01 -0.04 3.06 3.13 1t0bB1 TYR 194 HB3 0.30 -0.01 0.08 -0.04 2.98 3.31 1t0bB1 TYR 194 HD2 -0.12 -0.02 -0.21 -0.04 7.15 6.76 1t0bB1 TYR 194 HE2 0.10 -0.08 -0.26 -0.04 6.85 6.57 1t0bB1 PHE 195 H -0.75 0.72 0.25 -0.55 8.34 8.01 1t0bB1 PHE 195 HA -0.55 0.29 1.02 -0.75 4.62 4.63 1t0bB1 PHE 195 HB2 -0.80 0.02 -0.21 -0.04 3.15 2.13 1t0bB1 PHE 195 HB3 -0.24 -0.01 0.07 -0.04 3.06 2.84 1t0bB1 PHE 195 HD2 -0.02 0.06 0.06 -0.04 7.28 7.34 1t0bB1 PHE 195 HE2 -0.41 -0.02 -0.04 -0.04 7.38 6.87 1t0bB1 PHE 195 HZ -0.29 -0.02 -0.06 -0.04 7.32 6.91 1t0bB1 ARG 196 H -0.31 0.58 0.30 -0.55 8.46 8.47 1t0bB1 ARG 196 HA -0.22 0.02 0.22 -0.75 4.34 3.61 1t0bB1 ARG 196 HB2 0.22 0.06 0.11 -0.04 1.90 2.25 1t0bB1 ARG 196 HB3 -0.14 -0.02 0.07 -0.04 1.80 1.67 1t0bB1 ARG 196 HG2 -0.35 -0.09 -0.04 -0.04 1.67 1.14 1t0bB1 ARG 196 HG3 -0.05 0.05 -0.07 -0.04 1.67 1.56 1t0bB1 ARG 196 HD2 -0.60 -0.05 -0.07 -0.04 3.22 2.46 1t0bB1 ARG 196 HD3 0.03 -0.00 -0.11 -0.04 3.22 3.10 1t0bB1 PRO 197 HA -0.31 -0.04 0.37 -0.51 4.44 3.95 1t0bB1 PRO 197 HB2 -0.48 0.07 -0.08 -0.04 2.28 1.74 1t0bB1 PRO 197 HB3 -0.37 -0.03 0.05 -0.04 2.02 1.63 1t0bB1 PRO 197 HG2 -0.82 0.09 -0.01 -0.04 2.03 1.25 1t0bB1 PRO 197 HG3 -0.47 0.01 0.00 -0.04 2.03 1.53 1t0bB1 PRO 197 HD2 -2.13 0.15 -0.07 -0.04 3.68 1.59 1t0bB1 PRO 197 HD3 -0.75 0.07 0.16 -0.04 3.65 3.09 1t0bB1 GLY 198 H -0.48 -0.10 0.25 -0.55 8.43 7.55 1t0bB1 GLY 198 HA2 -0.78 -0.00 0.21 -0.51 4.01 2.92 1t0bB1 GLY 198 HA3 -0.22 0.25 0.90 -0.51 4.01 4.43 1t0bB1 HIS 199 H -0.44 -0.03 0.23 -0.55 8.41 7.63 1t0bB1 HIS 199 HA -0.10 0.10 0.73 -0.75 4.63 4.60 1t0bB1 HIS 199 HB2 -0.14 0.02 0.23 -0.04 3.26 3.33 1t0bB1 HIS 199 HB3 0.16 -0.00 0.10 -0.04 3.20 3.41 1t0bB1 HIS 199 HD2 -0.29 0.01 -0.08 -0.04 6.97 6.56 1t0bB1 HIS 199 HE1 -0.04 0.08 0.02 -0.04 7.75 7.76 1t0bB1 GLU 200 H -0.56 0.11 0.20 -0.55 8.60 7.81 1t0bB1 GLU 200 HA -0.20 0.14 0.12 -0.75 4.29 3.60 1t0bB1 GLU 200 HB2 -0.27 -0.01 0.05 -0.04 2.09 1.83 1t0bB1 GLU 200 HB3 -0.26 -0.04 0.13 -0.04 1.99 1.79 1t0bB1 GLU 200 HG2 -0.50 0.05 -0.07 -0.04 2.34 1.78 1t0bB1 GLU 200 HG3 -0.86 -0.02 -0.01 -0.04 2.34 1.40 1t0bB1 THR 201 H -0.41 -0.03 -0.40 -0.55 8.28 6.89 1t0bB1 THR 201 HA -0.19 0.19 0.58 -0.75 4.39 4.22 1t0bB1 THR 201 HB -0.29 0.08 0.07 -0.04 4.32 4.14 1t0bB1 THR 201 HG23 -0.18 -0.03 -0.07 -0.04 1.22 0.90 1t0bB1 TYR 202 H -0.10 0.41 -0.21 -0.55 8.29 7.83 1t0bB1 TYR 202 HA -0.03 0.27 0.78 -0.75 4.56 4.83 1t0bB1 TYR 202 HB2 -0.05 -0.11 -0.00 -0.04 3.06 2.85 1t0bB1 TYR 202 HB3 -0.03 0.11 0.02 -0.04 2.98 3.04 1t0bB1 TYR 202 HD2 0.01 0.02 -0.06 -0.04 7.15 7.08 1t0bB1 TYR 202 HE2 -0.00 -0.00 -0.18 -0.04 6.85 6.62 1t0bB1 PRO 203 HA -0.10 0.13 0.28 -0.51 4.44 4.24 1t0bB1 PRO 203 HB2 0.14 0.02 0.19 -0.04 2.28 2.59 1t0bB1 PRO 203 HB3 0.00 0.12 0.07 -0.04 2.02 2.17 1t0bB1 PRO 203 HG2 0.05 0.01 0.02 -0.04 2.03 2.07 1t0bB1 PRO 203 HG3 0.01 0.10 0.06 -0.04 2.03 2.17 1t0bB1 PRO 203 HD2 0.12 0.08 0.13 -0.04 3.68 3.96 1t0bB1 PRO 203 HD3 0.06 0.21 0.15 -0.04 3.65 4.02 1t0bB1 THR 204 H 0.01 0.56 -0.39 -0.55 8.28 7.91 1t0bB1 THR 204 HA -0.04 0.08 0.25 -0.75 4.39 3.92 1t0bB1 THR 204 HB -0.43 0.02 0.06 -0.04 4.32 3.92 1t0bB1 THR 204 HG23 -0.36 -0.01 -0.16 -0.04 1.22 0.64 1t0bB1 TYR 205 H -0.05 0.12 -0.14 -0.55 8.29 7.66 1t0bB1 TYR 205 HA -0.03 0.18 0.67 -0.75 4.56 4.63 1t0bB1 TYR 205 HB2 -0.19 -0.03 0.01 -0.04 3.06 2.82 1t0bB1 TYR 205 HB3 -0.15 0.06 0.09 -0.04 2.98 2.94 1t0bB1 TYR 205 HD2 -0.29 0.01 -0.08 -0.04 7.15 6.75 1t0bB1 TYR 205 HE2 -0.16 0.04 -0.05 -0.04 6.85 6.65 1t0bB1 HIS 206 H 0.09 0.33 -0.52 -0.55 8.41 7.76 1t0bB1 HIS 206 HA 0.08 0.23 0.83 -0.75 4.63 5.01 1t0bB1 HIS 206 HB2 0.01 0.11 0.06 -0.04 3.26 3.39 1t0bB1 HIS 206 HB3 0.01 -0.00 0.12 -0.04 3.20 3.29 1t0bB1 HIS 206 HD2 -0.19 -0.11 -0.00 -0.04 6.97 6.62 1t0bB1 HIS 206 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 1t0bB1 HIS 207 H 0.17 0.35 -0.13 -0.55 8.41 8.25 1t0bB1 HIS 207 HA 0.03 0.14 0.54 -0.75 4.63 4.58 1t0bB1 HIS 207 HB2 -0.01 0.02 0.19 -0.04 3.26 3.42 1t0bB1 HIS 207 HB3 -0.01 -0.01 0.25 -0.04 3.20 3.39 1t0bB1 HIS 207 HD2 -0.03 -0.03 0.12 -0.04 6.97 6.98 1t0bB1 HIS 207 HE1 -0.01 0.09 0.10 -0.04 7.75 7.87 1t0bB1 PRO 208 HA 0.00 0.10 0.32 -0.51 4.44 4.35 1t0bB1 PRO 208 HB2 0.04 0.04 0.01 -0.04 2.28 2.33 1t0bB1 PRO 208 HB3 0.07 0.08 0.09 -0.04 2.02 2.23 1t0bB1 PRO 208 HG2 -0.08 0.04 0.13 -0.04 2.03 2.08 1t0bB1 PRO 208 HG3 -0.01 0.11 0.14 -0.04 2.03 2.24 1t0bB1 PRO 208 HD2 -0.46 0.03 0.26 -0.04 3.68 3.47 1t0bB1 PRO 208 HD3 -0.13 0.31 0.39 -0.04 3.65 4.17 1t0bB1 ASP 209 H 0.51 0.09 -0.17 -0.55 8.40 8.29 1t0bB1 ASP 209 HA 0.11 0.19 0.45 -0.75 4.63 4.62 1t0bB1 ASP 209 HB2 0.07 -0.11 0.08 -0.04 2.71 2.71 1t0bB1 ASP 209 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 1t0bB1 VAL 210 H 0.13 0.09 -0.21 -0.55 8.24 7.69 1t0bB1 VAL 210 HA 0.22 0.03 0.42 -0.75 4.13 4.05 1t0bB1 VAL 210 HB 0.09 0.23 0.15 -0.04 2.12 2.55 1t0bB1 VAL 210 HG13 0.23 -0.03 -0.21 -0.04 0.97 0.93 1t0bB1 VAL 210 HG23 -0.20 -0.04 0.00 -0.04 0.95 0.67 1t0bB1 LEU 211 H -0.03 0.47 -0.17 -0.55 8.37 8.09 1t0bB1 LEU 211 HA -0.15 -0.01 0.38 -0.75 4.35 3.81 1t0bB1 LEU 211 HB2 -0.65 0.08 0.04 -0.04 1.64 1.08 1t0bB1 LEU 211 HB3 -1.78 0.00 -0.04 -0.04 1.64 -0.23 1t0bB1 LEU 211 HG -0.09 -0.01 -0.16 -0.04 1.64 1.35 1t0bB1 LEU 211 HD13 -0.13 0.03 -0.19 -0.04 0.93 0.60 1t0bB1 LEU 211 HD23 -0.15 0.01 -0.02 -0.04 0.89 0.69 1t0bB1 LYS 212 H -0.06 0.53 -0.19 -0.55 8.42 8.16 1t0bB1 LYS 212 HA 0.21 0.01 0.48 -0.75 4.32 4.28 1t0bB1 LYS 212 HB2 0.14 0.03 0.12 -0.04 1.87 2.13 1t0bB1 LYS 212 HB3 0.08 0.06 0.12 -0.04 1.79 2.01 1t0bB1 LYS 212 HG2 0.09 0.11 -0.18 -0.04 1.46 1.44 1t0bB1 LYS 212 HG3 0.15 -0.07 0.04 -0.04 1.46 1.53 1t0bB1 LYS 212 HD2 0.09 -0.03 -0.04 -0.04 1.69 1.67 1t0bB1 LYS 212 HD3 0.07 0.10 -0.00 -0.04 1.68 1.81 1t0bB1 LYS 212 HE2 0.16 -0.03 -0.00 -0.04 2.99 3.07 1t0bB1 LYS 212 HE3 0.08 -0.03 -0.00 -0.04 2.99 3.00 1t0bB1 VAL 213 H 0.03 0.50 -0.21 -0.55 8.24 8.01 1t0bB1 VAL 213 HA -0.04 0.21 0.47 -0.75 4.13 4.02 1t0bB1 VAL 213 HB -0.21 0.07 0.14 -0.04 2.12 2.08 1t0bB1 VAL 213 HG13 -0.66 -0.03 -0.14 -0.04 0.97 0.10 1t0bB1 VAL 213 HG23 0.06 0.06 -0.01 -0.04 0.95 1.02 1t0bB1 ILE 214 H 0.02 0.43 -0.27 -0.55 8.25 7.87 1t0bB1 ILE 214 HA 0.06 -0.02 0.30 -0.75 4.18 3.77 1t0bB1 ILE 214 HB 0.02 0.14 0.16 -0.04 1.89 2.17 1t0bB1 ILE 214 HG12 0.22 -0.06 -0.05 -0.04 1.49 1.56 1t0bB1 ILE 214 HG13 0.21 0.15 0.02 -0.04 1.21 1.55 1t0bB1 ILE 214 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 1t0bB1 ILE 214 HD13 0.10 -0.04 -0.09 -0.04 0.88 0.80 1t0bB1 ALA 215 H 0.09 0.57 -0.15 -0.55 8.40 8.36 1t0bB1 ALA 215 HA -0.11 -0.03 0.29 -0.75 4.34 3.74 1t0bB1 ALA 215 HB3 0.35 0.03 0.07 -0.04 1.41 1.82 1t0bB1 ASN 216 H 0.10 0.77 -0.01 -0.55 8.53 8.85 1t0bB1 ASN 216 HA 0.14 -0.01 0.48 -0.75 4.76 4.61 1t0bB1 ASN 216 HB2 -0.02 0.11 0.23 -0.04 2.88 3.16 1t0bB1 ASN 216 HB3 0.01 -0.04 0.04 -0.04 2.79 2.75 1t0bB1 ASN 216 HD21 0.05 0.32 -0.02 -0.04 7.03 7.34 1t0bB1 ASN 216 HD22 0.02 0.23 -0.09 -0.04 7.74 7.86 1t0bB1 ALA 217 H -0.01 0.62 -0.29 -0.55 8.40 8.17 1t0bB1 ALA 217 HA 0.05 -0.04 0.45 -0.75 4.34 4.04 1t0bB1 ALA 217 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.32 1t0bB1 VAL 218 H 0.05 0.70 -0.04 -0.55 8.24 8.40 1t0bB1 VAL 218 HA 0.11 -0.01 0.40 -0.75 4.13 3.87 1t0bB1 VAL 218 HB -0.37 0.12 0.10 -0.04 2.12 1.93 1t0bB1 VAL 218 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.58 1t0bB1 VAL 218 HG23 -0.11 0.04 -0.07 -0.04 0.95 0.77 1t0bB1 ARG 219 H 0.22 0.47 -0.26 -0.55 8.46 8.34 1t0bB1 ARG 219 HA 0.24 0.02 0.30 -0.75 4.34 4.14 1t0bB1 ARG 219 HB2 0.33 0.03 0.10 -0.04 1.90 2.32 1t0bB1 ARG 219 HB3 0.21 0.13 0.14 -0.04 1.80 2.24 1t0bB1 ARG 219 HG2 0.12 -0.00 -0.09 -0.04 1.67 1.65 1t0bB1 ARG 219 HG3 0.12 -0.02 0.04 -0.04 1.67 1.77 1t0bB1 ARG 219 HD2 0.09 -0.03 -0.01 -0.04 3.22 3.23 1t0bB1 ARG 219 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 1t0bB1 TRP 220 H 0.34 0.42 -0.19 -0.55 7.97 8.00 1t0bB1 TRP 220 HA 0.02 -0.01 0.27 -0.75 4.62 4.15 1t0bB1 TRP 220 HB2 0.00 -0.08 0.04 -0.04 3.23 3.15 1t0bB1 TRP 220 HB3 -0.00 0.06 0.16 -0.04 3.23 3.41 1t0bB1 TRP 220 HD1 -0.08 -0.03 0.03 -0.04 7.22 7.10 1t0bB1 TRP 220 HE1 0.07 -0.04 -0.03 -0.04 10.20 10.15 1t0bB1 TRP 220 HE3 0.04 0.20 -0.11 -0.04 7.59 7.68 1t0bB1 TRP 220 HZ2 0.12 -0.04 -0.06 -0.04 7.44 7.42 1t0bB1 TRP 220 HZ3 0.19 -0.04 -0.45 -0.04 7.13 6.79 1t0bB1 TRP 220 HH2 0.16 0.05 0.02 -0.04 7.19 7.37 1t0bB1 ALA 221 H 0.25 0.47 -0.34 -0.55 8.40 8.24 1t0bB1 ALA 221 HA -0.63 0.00 0.35 -0.75 4.34 3.30 1t0bB1 ALA 221 HB3 0.21 -0.05 0.03 -0.04 1.41 1.56 1t0bB1 ALA 222 H -0.03 0.33 -0.45 -0.55 8.40 7.71 1t0bB1 ALA 222 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 1t0bB1 ALA 222 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1t0bB1 PRO 223 HA -0.05 0.14 0.54 -0.51 4.44 4.55 1t0bB1 PRO 223 HB2 -0.01 -0.07 -0.02 -0.04 2.28 2.14 1t0bB1 PRO 223 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.98 1t0bB1 PRO 223 HG2 0.02 -0.06 0.16 -0.04 2.03 2.10 1t0bB1 PRO 223 HG3 0.01 0.18 0.21 -0.04 2.03 2.38 1t0bB1 PRO 223 HD2 0.02 -0.02 0.26 -0.04 3.68 3.90 1t0bB1 PRO 223 HD3 0.02 0.25 0.35 -0.04 3.65 4.23 1t0bB1 VAL 224 H -0.05 0.06 0.22 -0.55 8.24 7.91 1t0bB1 VAL 224 HA -0.03 0.33 1.22 -0.75 4.13 4.90 1t0bB1 VAL 224 HB -0.04 -0.03 0.09 -0.04 2.12 2.10 1t0bB1 VAL 224 HG13 -0.08 0.04 -0.05 -0.04 0.97 0.84 1t0bB1 VAL 224 HG23 -0.04 -0.03 -0.01 -0.04 0.95 0.83 1t0bB1 ASN 225 H -0.03 0.10 0.09 -0.55 8.53 8.15 1t0bB1 ASN 225 HA -0.02 0.20 0.75 -0.75 4.76 4.94 1t0bB1 ASN 225 HB2 -0.02 -0.00 0.12 -0.04 2.88 2.93 1t0bB1 ASN 225 HB3 -0.02 -0.03 0.18 -0.04 2.79 2.87 1t0bB1 ASN 225 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1t0bB1 ASN 225 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.68 1t0bB1 ARG 226 H -0.01 0.17 -0.22 -0.55 8.46 7.84 1t0bB1 ARG 226 HA -0.01 0.22 0.41 -0.75 4.34 4.21 1t0bB1 ARG 226 HB2 -0.00 0.00 0.07 -0.04 1.90 1.93 1t0bB1 ARG 226 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 1t0bB1 ARG 226 HG2 0.01 -0.03 -0.17 -0.04 1.67 1.43 1t0bB1 ARG 226 HG3 0.01 0.05 -0.09 -0.04 1.67 1.60 1t0bB1 ARG 226 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1t0bB1 ARG 226 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.12 1t0bB1 GLY 227 H -0.00 0.45 0.35 -0.55 8.43 8.68 1t0bB1 GLY 227 HA2 0.01 -0.03 0.40 -0.51 4.01 3.87 1t0bB1 GLY 227 HA3 -0.00 0.13 0.44 -0.51 4.01 4.06 1t0bB1 GLU 228 H -0.02 0.29 0.02 -0.55 8.60 8.35 1t0bB1 GLU 228 HA -0.03 0.11 -0.14 -0.75 4.29 3.48 1t0bB1 GLU 228 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.04 1t0bB1 GLU 228 HB3 -0.03 -0.05 0.13 -0.04 1.99 2.00 1t0bB1 GLU 228 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.25 1t0bB1 GLU 228 HG3 -0.02 0.09 0.03 -0.04 2.34 2.40 1t0bB1 ILE 229 H -0.07 0.18 0.07 -0.55 8.25 7.88 1t0bB1 ILE 229 HA -0.19 0.06 0.48 -0.75 4.18 3.78 1t0bB1 ILE 229 HB -0.24 -0.01 0.08 -0.04 1.89 1.68 1t0bB1 ILE 229 HG12 -0.08 -0.06 -0.00 -0.04 1.49 1.31 1t0bB1 ILE 229 HG13 -0.06 0.02 -0.01 -0.04 1.21 1.12 1t0bB1 ILE 229 HG23 -0.83 -0.01 -0.23 -0.04 0.93 -0.18 1t0bB1 ILE 229 HD13 -0.11 0.01 -0.03 -0.04 0.88 0.71 1t0bB1 VAL 230 H -0.24 0.15 0.23 -0.55 8.24 7.83 1t0bB1 VAL 230 HA -0.14 0.08 0.73 -0.75 4.13 4.04 1t0bB1 VAL 230 HB -0.12 -0.04 0.16 -0.04 2.12 2.08 1t0bB1 VAL 230 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 1t0bB1 VAL 230 HG23 -0.07 0.02 0.04 -0.04 0.95 0.90 1t0bB1 PHE 231 H 0.04 0.16 0.19 -0.55 8.34 8.17 1t0bB1 PHE 231 HA 0.00 0.22 0.85 -0.75 4.62 4.94 1t0bB1 PHE 231 HB2 0.00 -0.01 0.01 -0.04 3.15 3.11 1t0bB1 PHE 231 HB3 0.00 -0.11 0.15 -0.04 3.06 3.06 1t0bB1 PHE 231 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1t0bB1 PHE 231 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 1t0bB1 PHE 231 HZ -0.00 0.00 -0.05 -0.04 7.32 7.23 1t0bB1 GLY 232 H 0.19 0.10 0.13 -0.55 8.43 8.29 1t0bB1 GLY 232 HA2 0.07 -0.02 0.31 -0.51 4.01 3.86 1t0bB1 GLY 232 HA3 0.07 0.15 0.67 -0.51 4.01 4.39 1t0bB1 ASN 233 H 0.03 0.10 0.15 -0.55 8.53 8.27 1t0bB1 ASN 233 HA 0.02 0.05 0.44 -0.75 4.76 4.52 1t0bB1 ASN 233 HB2 0.02 0.00 0.14 -0.04 2.88 3.00 1t0bB1 ASN 233 HB3 0.02 0.00 0.09 -0.04 2.79 2.85 1t0bB1 ASN 233 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.96 1t0bB1 ASN 233 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1t0bB1 VAL 234 H 0.02 0.20 0.21 -0.55 8.24 8.12 1t0bB1 VAL 234 HA 0.01 0.14 0.87 -0.75 4.13 4.40 1t0bB1 VAL 234 HB 0.00 0.06 0.03 -0.04 2.12 2.17 1t0bB1 VAL 234 HG13 0.01 0.05 -0.39 -0.04 0.97 0.60 1t0bB1 VAL 234 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.87 1t0bB1 LYS 235 H 0.00 0.12 0.14 -0.55 8.42 8.13 1t0bB1 LYS 235 HA 0.00 0.08 0.59 -0.75 4.32 4.24 1t0bB1 LYS 235 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 1t0bB1 LYS 235 HB3 0.00 0.06 0.11 -0.04 1.79 1.92 1t0bB1 LYS 235 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1t0bB1 LYS 235 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 1t0bB1 LYS 235 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 1t0bB1 LYS 235 HD3 0.00 0.01 -0.09 -0.04 1.68 1.57 1t0bB1 LYS 235 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 1t0bB1 LYS 235 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1t0bB1 PRO 236 HA 0.00 0.07 0.48 -0.51 4.44 4.48 1t0bB1 PRO 236 HB2 0.00 0.15 -0.01 -0.04 2.28 2.38 1t0bB1 PRO 236 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1t0bB1 PRO 236 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 1t0bB1 PRO 236 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1t0bB1 PRO 236 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1t0bB1 PRO 236 HD3 0.00 0.13 0.23 -0.04 3.65 3.97 1t0bB1 LEU 237 H 0.00 0.10 0.19 -0.55 8.37 8.11 1t0bB1 LEU 237 HA -0.00 0.18 0.77 -0.75 4.35 4.54 1t0bB1 LEU 237 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.65 1t0bB1 LEU 237 HB3 -0.00 -0.00 0.10 -0.04 1.64 1.69 1t0bB1 LEU 237 HG -0.00 0.01 0.00 -0.04 1.64 1.61 1t0bB1 LEU 237 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1t0bB1 LEU 237 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.83 1t0bB1 GLU 238 H 0.00 0.05 0.04 -0.55 8.60 8.14 1t0bB1 GLU 238 HA 0.00 0.23 0.85 -0.75 4.29 4.62 1t0bB1 GLU 238 HB2 0.00 -0.03 -0.11 -0.04 2.09 1.91 1t0bB1 GLU 238 HB3 0.00 0.07 -0.02 -0.04 1.99 2.00 1t0bB1 GLU 238 HG2 0.00 -0.18 -0.32 -0.04 2.34 1.80 1t0bB1 GLU 238 HG3 0.00 0.01 -0.07 -0.04 2.34 2.24 1t0bB1 PRO 239 HA 0.00 0.02 0.31 -0.51 4.44 4.26 1t0bB1 PRO 239 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1t0bB1 PRO 239 HB3 0.00 0.03 0.03 -0.04 2.02 2.05 1t0bB1 PRO 239 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1t0bB1 PRO 239 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1t0bB1 PRO 239 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 1t0bB1 PRO 239 HD3 0.00 0.18 0.20 -0.04 3.65 3.98 1t0bB1 ILE 240 H 0.00 0.13 0.21 -0.55 8.25 8.04 1t0bB1 ILE 240 HA 0.00 0.12 0.88 -0.75 4.18 4.42 1t0bB1 ILE 240 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 1t0bB1 ILE 240 HG12 0.00 0.01 0.03 -0.04 1.49 1.49 1t0bB1 ILE 240 HG13 0.00 0.13 -0.04 -0.04 1.21 1.27 1t0bB1 ILE 240 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1t0bB1 ILE 240 HD13 0.00 -0.01 0.04 -0.04 0.88 0.88 1t0bB1 LYS 241 H 0.00 0.16 0.10 -0.55 8.42 8.14 1t0bB1 LYS 241 HA 0.00 0.06 0.50 -0.75 4.32 4.13 1t0bB1 LYS 241 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 1t0bB1 LYS 241 HB3 0.00 0.02 0.12 -0.04 1.79 1.89 1t0bB1 LYS 241 HG2 0.00 -0.11 -0.23 -0.04 1.46 1.08 1t0bB1 LYS 241 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 1t0bB1 LYS 241 HD2 0.00 0.02 -0.02 -0.04 1.69 1.64 1t0bB1 LYS 241 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1t0bB1 LYS 241 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1t0bB1 LYS 241 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1t0bB1 ALA 242 H 0.00 0.15 0.09 -0.55 8.40 8.09 1t0bB1 ALA 242 HA 0.00 0.13 0.36 -0.75 4.34 4.08 1t0bB1 ALA 242 HB3 0.00 0.01 0.08 -0.04 1.41 1.47