============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 11.139 10.897 48.520 -99.200 -91.000 TRP 14 1.040 5.086 6.608 31.461 -99.200 -91.000 TRP6 14 1.020 2.895 7.130 32.150 -99.200 -91.000 PHE 15 1.000 11.558 5.778 35.569 -99.200 -91.000 TYR 19 0.840 18.873 -0.607 38.341 -99.200 -91.000 HIS 22 0.900 29.670 -0.802 36.803 -99.200 -91.000 TYR 29 0.840 18.523 4.553 37.621 -99.200 -91.000 TRP 40 1.040 10.738 -2.418 19.552 -99.200 -91.000 TRP6 40 1.020 12.968 -2.097 18.846 -99.200 -91.000 HIS 46 0.900 22.613 11.959 28.137 -99.200 -91.000 PHE 48 1.000 21.374 3.507 27.036 -99.200 -91.000 TYR 51 0.840 30.902 2.852 30.122 -99.200 -91.000 TYR 57 0.840 23.871 -0.537 28.855 -99.200 -91.000 TYR 60 0.840 15.205 -4.750 37.804 -99.200 -91.000 PHE 76 1.000 11.066 -6.957 30.470 -99.200 -91.000 HIS 84 0.900 19.438 9.971 14.858 -99.200 -91.000 TYR 87 0.840 25.082 11.533 21.479 -99.200 -91.000 HIS 94 0.900 24.551 16.227 25.874 -99.200 -91.000 HIS 95 0.900 23.704 19.268 18.687 -99.200 -91.000 TYR 126 0.840 4.353 18.167 10.324 -99.200 -91.000 PHE 131 1.000 4.016 30.581 25.059 -99.200 -91.000 PHE 140 1.000 14.173 4.860 41.030 -99.200 -91.000 TYR 148 0.840 28.089 10.652 48.358 -99.200 -91.000 TYR 150 0.840 21.685 9.073 40.635 -99.200 -91.000 HIS 164 0.900 13.974 27.663 18.524 -99.200 -91.000 HIS 171 0.900 20.873 37.692 30.540 -99.200 -91.000 TYR 172 0.840 15.313 32.035 29.853 -99.200 -91.000 TYR 173 0.840 19.839 26.228 28.248 -99.200 -91.000 TRP 189 1.040 13.877 30.482 37.554 -99.200 -91.000 TRP6 189 1.020 14.124 29.505 35.433 -99.200 -91.000 TRP 218 1.040 20.714 19.941 25.908 -99.200 -91.000 TRP6 218 1.020 21.156 22.256 26.190 -99.200 -91.000 TYR 231 0.840 12.760 17.930 29.581 -99.200 -91.000 HIS 236 0.900 13.282 16.227 13.582 -99.200 -91.000 PHE 237 1.000 14.868 13.180 16.757 -99.200 -91.000 TRP 240 1.040 16.366 7.175 14.097 -99.200 -91.000 TRP6 240 1.020 16.164 6.370 16.306 -99.200 -91.000 HIS 244 0.900 16.620 3.321 12.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqtA1 ILE 1 HA -0.04 -0.06 0.12 -0.75 4.18 3.44 1sqtA1 ILE 1 HB -0.14 0.02 -0.16 -0.04 1.89 1.56 1sqtA1 ILE 1 HG12 -0.12 -0.04 -0.22 -0.04 1.49 1.07 1sqtA1 ILE 1 HG13 -0.14 -0.00 -0.39 -0.04 1.21 0.64 1sqtA1 ILE 1 HG23 -0.09 0.02 -0.50 -0.04 0.93 0.32 1sqtA1 ILE 1 HD13 -0.04 -0.06 -0.32 -0.04 0.88 0.42 1sqtA1 ILE 2 H -0.02 0.30 0.04 -0.55 8.25 8.01 1sqtA1 ILE 2 HA -0.03 0.29 0.67 -0.75 4.18 4.35 1sqtA1 ILE 2 HB 0.01 -0.21 -0.07 -0.04 1.89 1.58 1sqtA1 ILE 2 HG12 0.01 0.06 -0.28 -0.04 1.49 1.24 1sqtA1 ILE 2 HG13 0.03 -0.09 -0.34 -0.04 1.21 0.76 1sqtA1 ILE 2 HG23 0.01 0.05 -0.05 -0.04 0.93 0.90 1sqtA1 ILE 2 HD13 0.01 -0.01 -0.46 -0.04 0.88 0.38 1sqtA1 GLY 3 H -0.06 0.14 0.18 -0.55 8.43 8.15 1sqtA1 GLY 3 HA2 -0.08 -0.00 0.36 -0.51 4.01 3.78 1sqtA1 GLY 3 HA3 -0.05 0.01 0.62 -0.51 4.01 4.08 1sqtA1 GLY 4 H -0.07 -0.01 0.17 -0.55 8.43 7.98 1sqtA1 GLY 4 HA2 -0.08 -0.12 0.42 -0.51 4.01 3.72 1sqtA1 GLY 4 HA3 -0.11 0.26 0.72 -0.51 4.01 4.36 1sqtA1 GLU 5 H -0.15 0.63 0.37 -0.55 8.60 8.91 1sqtA1 GLU 5 HA -0.16 0.11 0.88 -0.75 4.29 4.36 1sqtA1 GLU 5 HB2 -0.05 0.21 -0.05 -0.04 2.09 2.16 1sqtA1 GLU 5 HB3 -0.04 -0.04 0.08 -0.04 1.99 1.95 1sqtA1 GLU 5 HG2 -0.06 -0.04 -0.20 -0.04 2.34 2.01 1sqtA1 GLU 5 HG3 -0.07 0.03 -0.02 -0.04 2.34 2.24 1sqtA1 PHE 6 H -0.06 0.05 0.16 -0.55 8.34 7.94 1sqtA1 PHE 6 HA -0.09 0.27 0.84 -0.75 4.62 4.88 1sqtA1 PHE 6 HB2 -0.04 -0.10 0.14 -0.04 3.15 3.11 1sqtA1 PHE 6 HB3 -0.05 0.07 0.11 -0.04 3.06 3.15 1sqtA1 PHE 6 HD2 -0.04 0.13 -0.01 -0.04 7.28 7.32 1sqtA1 PHE 6 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 1sqtA1 PHE 6 HZ -0.01 -0.04 0.02 -0.04 7.32 7.24 1sqtA1 THR 7 H 0.06 0.74 0.27 -0.55 8.28 8.80 1sqtA1 THR 7 HA -0.01 0.03 0.41 -0.75 4.39 4.06 1sqtA1 THR 7 HB -0.07 0.08 -0.37 -0.04 4.32 3.93 1sqtA1 THR 7 HG23 -0.17 0.01 -0.42 -0.04 1.22 0.60 1sqtA1 THR 8 H -0.06 0.20 0.15 -0.55 8.28 8.02 1sqtA1 THR 8 HA -0.04 0.23 0.62 -0.75 4.39 4.44 1sqtA1 THR 8 HB -0.02 -0.04 0.12 -0.04 4.32 4.34 1sqtA1 THR 8 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 1sqtA1 ILE 9 H -0.02 0.16 0.04 -0.55 8.25 7.88 1sqtA1 ILE 9 HA -0.11 0.13 0.27 -0.75 4.18 3.72 1sqtA1 ILE 9 HB 0.04 0.06 -0.25 -0.04 1.89 1.70 1sqtA1 ILE 9 HG12 0.09 -0.18 -0.08 -0.04 1.49 1.28 1sqtA1 ILE 9 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.17 1sqtA1 ILE 9 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 1sqtA1 ILE 9 HD13 0.10 0.07 0.05 -0.04 0.88 1.06 1sqtA1 GLU 10 H -0.04 0.03 -0.33 -0.55 8.60 7.71 1sqtA1 GLU 10 HA -0.05 0.18 0.33 -0.75 4.29 4.00 1sqtA1 GLU 10 HB2 -0.02 0.08 0.08 -0.04 2.09 2.20 1sqtA1 GLU 10 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 1sqtA1 GLU 10 HG2 -0.03 -0.11 -0.02 -0.04 2.34 2.14 1sqtA1 GLU 10 HG3 -0.03 0.06 -0.11 -0.04 2.34 2.22 1sqtA1 ASN 11 H -0.10 0.26 -0.33 -0.55 8.53 7.82 1sqtA1 ASN 11 HA -0.08 0.12 0.49 -0.75 4.76 4.54 1sqtA1 ASN 11 HB2 -0.11 0.07 0.03 -0.04 2.88 2.83 1sqtA1 ASN 11 HB3 -0.07 -0.01 0.09 -0.04 2.79 2.76 1sqtA1 ASN 11 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.94 1sqtA1 ASN 11 HD22 -0.05 -0.04 0.05 -0.04 7.74 7.66 1sqtA1 GLN 12 H -0.26 0.46 -0.48 -0.55 8.47 7.64 1sqtA1 GLN 12 HA -0.94 0.12 0.75 -0.75 4.36 3.55 1sqtA1 GLN 12 HB2 -0.30 -0.02 0.07 -0.04 2.15 1.86 1sqtA1 GLN 12 HB3 -0.43 -0.04 0.10 -0.04 2.02 1.61 1sqtA1 GLN 12 HG2 -0.21 -0.06 -0.35 -0.04 2.40 1.73 1sqtA1 GLN 12 HG3 -0.28 0.01 -0.18 -0.04 2.39 1.89 1sqtA1 GLN 12 HE21 -0.03 -0.03 -0.10 -0.04 6.97 6.77 1sqtA1 GLN 12 HE22 -0.11 -0.08 -0.18 -0.04 7.69 7.29 1sqtA1 PRO 13 HA -0.14 0.17 0.28 -0.51 4.44 4.25 1sqtA1 PRO 13 HB2 0.02 -0.17 -0.31 -0.04 2.28 1.78 1sqtA1 PRO 13 HB3 -0.06 0.08 -0.10 -0.04 2.02 1.90 1sqtA1 PRO 13 HG2 0.06 -0.01 -0.10 -0.04 2.03 1.94 1sqtA1 PRO 13 HG3 0.00 0.09 -0.05 -0.04 2.03 2.03 1sqtA1 PRO 13 HD2 -0.84 0.09 -0.11 -0.04 3.68 2.79 1sqtA1 PRO 13 HD3 -0.28 0.30 -0.26 -0.04 3.65 3.36 1sqtA1 TRP 14 H -0.67 0.09 -0.22 -0.55 7.97 6.62 1sqtA1 TRP 14 HA 0.07 0.29 0.91 -0.75 4.62 5.15 1sqtA1 TRP 14 HB2 0.07 -0.19 0.19 -0.04 3.23 3.26 1sqtA1 TRP 14 HB3 0.06 0.14 -0.15 -0.04 3.23 3.25 1sqtA1 TRP 14 HD1 0.14 -0.03 -0.22 -0.04 7.22 7.06 1sqtA1 TRP 14 HE1 0.09 -0.01 -0.09 -0.04 10.20 10.14 1sqtA1 TRP 14 HE3 0.05 0.10 -0.18 -0.04 7.59 7.51 1sqtA1 TRP 14 HZ2 0.02 -0.02 -0.05 -0.04 7.44 7.36 1sqtA1 TRP 14 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.08 1sqtA1 TRP 14 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.15 1sqtA1 PHE 15 H -0.17 0.42 -0.05 -0.55 8.34 7.99 1sqtA1 PHE 15 HA 0.13 0.17 0.71 -0.75 4.62 4.87 1sqtA1 PHE 15 HB2 -0.20 -0.04 0.13 -0.04 3.15 3.00 1sqtA1 PHE 15 HB3 -0.12 0.03 0.17 -0.04 3.06 3.11 1sqtA1 PHE 15 HD2 0.08 -0.00 -0.02 -0.04 7.28 7.30 1sqtA1 PHE 15 HE2 0.23 -0.02 0.00 -0.04 7.38 7.55 1sqtA1 PHE 15 HZ 0.27 -0.10 0.06 -0.04 7.32 7.51 1sqtA1 ALA 16 H -0.34 0.62 0.27 -0.55 8.40 8.40 1sqtA1 ALA 16 HA -0.06 0.27 0.86 -0.75 4.34 4.65 1sqtA1 ALA 16 HB3 -0.06 -0.04 -0.16 -0.04 1.41 1.10 1sqtA1 ALA 17 H 0.11 0.50 0.24 -0.55 8.40 8.71 1sqtA1 ALA 17 HA 0.16 0.13 0.90 -0.75 4.34 4.78 1sqtA1 ALA 17 HB3 0.46 -0.01 0.08 -0.04 1.41 1.90 1sqtA1 ILE 18 H -0.17 0.64 0.33 -0.55 8.25 8.50 1sqtA1 ILE 18 HA 0.14 0.27 1.02 -0.75 4.18 4.86 1sqtA1 ILE 18 HB -0.07 0.06 0.15 -0.04 1.89 1.99 1sqtA1 ILE 18 HG12 0.04 -0.03 -0.25 -0.04 1.49 1.20 1sqtA1 ILE 18 HG13 -0.03 0.00 -0.40 -0.04 1.21 0.74 1sqtA1 ILE 18 HG23 0.21 -0.01 -0.11 -0.04 0.93 0.99 1sqtA1 ILE 18 HD13 0.09 0.00 -0.30 -0.04 0.88 0.63 1sqtA1 TYR 19 H 0.31 0.68 0.42 -0.55 8.29 9.15 1sqtA1 TYR 19 HA 0.01 0.09 1.09 -0.75 4.56 4.99 1sqtA1 TYR 19 HB2 0.14 -0.05 -0.06 -0.04 3.06 3.05 1sqtA1 TYR 19 HB3 0.11 0.03 -0.07 -0.04 2.98 3.00 1sqtA1 TYR 19 HD2 0.24 0.03 -0.38 -0.04 7.15 6.99 1sqtA1 TYR 19 HE2 0.16 0.00 -0.10 -0.04 6.85 6.86 1sqtA1 ARG 20 H 0.17 0.56 0.31 -0.55 8.46 8.95 1sqtA1 ARG 20 HA -0.15 0.32 1.05 -0.75 4.34 4.80 1sqtA1 ARG 20 HB2 -0.10 -0.03 -0.11 -0.04 1.90 1.61 1sqtA1 ARG 20 HB3 -0.20 -0.06 0.05 -0.04 1.80 1.55 1sqtA1 ARG 20 HG2 -0.61 0.06 -0.21 -0.04 1.67 0.87 1sqtA1 ARG 20 HG3 -0.65 0.06 0.01 -0.04 1.67 1.05 1sqtA1 ARG 20 HD2 -0.49 0.01 -0.01 -0.04 3.22 2.69 1sqtA1 ARG 20 HD3 -0.27 -0.00 -0.05 -0.04 3.22 2.85 1sqtA1 ARG 21 H -0.16 0.72 0.34 -0.55 8.46 8.81 1sqtA1 ARG 21 HA 0.04 0.06 0.65 -0.75 4.34 4.34 1sqtA1 ARG 21 HB2 -0.09 0.01 0.10 -0.04 1.90 1.88 1sqtA1 ARG 21 HB3 -0.03 -0.00 -0.15 -0.04 1.80 1.58 1sqtA1 ARG 21 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.52 1sqtA1 ARG 21 HG3 -0.01 -0.04 -0.05 -0.04 1.67 1.53 1sqtA1 ARG 21 HD2 -0.05 0.15 -0.05 -0.04 3.22 3.23 1sqtA1 ARG 21 HD3 -0.04 -0.07 -0.04 -0.04 3.22 3.03 1sqtA1 HIS 22 H 0.19 0.74 0.25 -0.55 8.41 9.04 1sqtA1 HIS 22 HA -0.08 0.17 0.84 -0.75 4.63 4.81 1sqtA1 HIS 22 HB2 -0.03 -0.05 0.02 -0.04 3.26 3.17 1sqtA1 HIS 22 HB3 -0.04 -0.01 0.07 -0.04 3.20 3.18 1sqtA1 HIS 22 HD2 -0.04 0.29 0.05 -0.04 6.97 7.22 1sqtA1 HIS 22 HE1 -0.10 -0.01 -0.08 -0.04 7.75 7.52 1sqtA1 ARG 23 H 0.02 0.15 0.12 -0.55 8.46 8.20 1sqtA1 ARG 23 HA 0.01 0.01 0.56 -0.75 4.34 4.16 1sqtA1 ARG 23 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 1sqtA1 ARG 23 HB3 0.02 0.01 0.13 -0.04 1.80 1.92 1sqtA1 ARG 23 HG2 0.03 0.02 0.07 -0.04 1.67 1.76 1sqtA1 ARG 23 HG3 0.01 0.04 0.12 -0.04 1.67 1.80 1sqtA1 ARG 23 HD2 0.08 -0.15 0.20 -0.04 3.22 3.31 1sqtA1 ARG 23 HD3 0.06 0.02 0.08 -0.04 3.22 3.34 1sqtA1 GLY 23 H 0.01 0.14 0.23 -0.55 8.43 8.27 1sqtA1 GLY 23 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1sqtA1 GLY 23 HA3 0.01 0.19 0.58 -0.51 4.01 4.28 1sqtA1 GLY 24 H 0.03 0.65 -0.04 -0.55 8.43 8.53 1sqtA1 GLY 24 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1sqtA1 GLY 24 HA3 0.01 0.10 0.31 -0.51 4.01 3.92 1sqtA1 SER 25 H 0.02 0.11 -0.21 -0.55 8.46 7.83 1sqtA1 SER 25 HA -0.00 0.10 0.56 -0.75 4.49 4.40 1sqtA1 SER 25 HB2 -0.07 0.03 0.04 -0.04 3.95 3.91 1sqtA1 SER 25 HB3 -0.05 0.01 0.03 -0.04 3.93 3.88 1sqtA1 VAL 26 H 0.02 0.18 0.22 -0.55 8.24 8.11 1sqtA1 VAL 26 HA 0.20 0.37 1.03 -0.75 4.13 4.97 1sqtA1 VAL 26 HB 0.02 -0.04 0.07 -0.04 2.12 2.12 1sqtA1 VAL 26 HG13 0.10 -0.00 -0.24 -0.04 0.97 0.78 1sqtA1 VAL 26 HG23 0.03 0.02 -0.21 -0.04 0.95 0.75 1sqtA1 THR 27 H 0.26 0.53 0.30 -0.55 8.28 8.83 1sqtA1 THR 27 HA 0.19 0.17 0.98 -0.75 4.39 4.97 1sqtA1 THR 27 HB 0.08 0.04 0.07 -0.04 4.32 4.47 1sqtA1 THR 27 HG23 -0.08 -0.02 -0.23 -0.04 1.22 0.85 1sqtA1 TYR 28 H 0.25 0.11 0.16 -0.55 8.29 8.25 1sqtA1 TYR 28 HA -0.29 0.08 0.55 -0.75 4.56 4.15 1sqtA1 TYR 28 HB2 -0.08 -0.02 0.09 -0.04 3.06 3.01 1sqtA1 TYR 28 HB3 0.08 0.00 0.08 -0.04 2.98 3.10 1sqtA1 TYR 28 HD2 -0.52 -0.01 -0.20 -0.04 7.15 6.38 1sqtA1 TYR 28 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 1sqtA1 VAL 29 H -0.79 0.68 0.48 -0.55 8.24 8.07 1sqtA1 VAL 29 HA -0.06 0.13 0.93 -0.75 4.13 4.38 1sqtA1 VAL 29 HB -0.09 0.02 -0.05 -0.04 2.12 1.96 1sqtA1 VAL 29 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 1sqtA1 VAL 29 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.81 1sqtA1 CYS 30 H -0.62 0.43 0.35 -0.55 8.50 8.11 1sqtA1 CYS 30 HA -0.07 0.16 0.77 -0.75 4.58 4.69 1sqtA1 CYS 30 HB2 -0.25 -0.11 -0.07 -0.04 2.97 2.49 1sqtA1 CYS 30 HB3 -0.14 0.24 0.14 -0.04 2.97 3.17 1sqtA1 GLY 31 H 0.13 0.31 0.19 -0.55 8.43 8.51 1sqtA1 GLY 31 HA2 -0.08 0.28 1.04 -0.51 4.01 4.74 1sqtA1 GLY 31 HA3 0.25 -0.03 0.47 -0.51 4.01 4.18 1sqtA1 GLY 32 H -0.32 0.37 0.40 -0.55 8.43 8.34 1sqtA1 GLY 32 HA2 0.05 0.37 0.70 -0.51 4.01 4.62 1sqtA1 GLY 32 HA3 -0.01 -0.05 0.18 -0.51 4.01 3.63 1sqtA1 SER 33 H 0.08 0.50 0.37 -0.55 8.46 8.86 1sqtA1 SER 33 HA 0.24 0.35 1.04 -0.75 4.49 5.37 1sqtA1 SER 33 HB2 0.11 -0.02 0.11 -0.04 3.95 4.11 1sqtA1 SER 33 HB3 0.15 0.01 -0.04 -0.04 3.93 4.02 1sqtA1 LEU 34 H 0.24 0.56 0.32 -0.55 8.37 8.95 1sqtA1 LEU 34 HA 0.08 0.15 0.81 -0.75 4.35 4.63 1sqtA1 LEU 34 HB2 0.08 0.00 0.03 -0.04 1.64 1.71 1sqtA1 LEU 34 HB3 0.18 0.10 0.23 -0.04 1.64 2.11 1sqtA1 LEU 34 HG 0.08 -0.10 -0.33 -0.04 1.64 1.24 1sqtA1 LEU 34 HD13 -0.03 0.05 -0.11 -0.04 0.93 0.80 1sqtA1 LEU 34 HD23 0.07 -0.01 -0.33 -0.04 0.89 0.58 1sqtA1 MET 35 H 0.10 0.55 0.46 -0.55 8.47 9.04 1sqtA1 MET 35 HA 0.05 0.21 0.88 -0.75 4.52 4.90 1sqtA1 MET 35 HB2 0.10 0.02 0.05 -0.04 2.15 2.27 1sqtA1 MET 35 HB3 0.07 -0.04 -0.14 -0.04 2.03 1.88 1sqtA1 MET 35 HG2 0.02 -0.06 -0.03 -0.04 2.63 2.53 1sqtA1 MET 35 HG3 0.02 0.02 0.13 -0.04 2.56 2.69 1sqtA1 MET 35 HE3 -0.03 -0.01 -0.13 -0.04 2.10 1.88 1sqtA1 SER 36 H 0.12 0.51 0.31 -0.55 8.46 8.85 1sqtA1 SER 36 HA 0.07 0.15 0.31 -0.75 4.49 4.26 1sqtA1 SER 36 HB2 0.11 0.02 0.17 -0.04 3.95 4.21 1sqtA1 SER 36 HB3 0.07 0.17 0.05 -0.04 3.93 4.18 1sqtA1 PRO 37 HA 0.00 0.06 0.27 -0.51 4.44 4.26 1sqtA1 PRO 37 HB2 0.03 -0.01 0.08 -0.04 2.28 2.34 1sqtA1 PRO 37 HB3 0.03 0.31 0.10 -0.04 2.02 2.41 1sqtA1 PRO 37 HG2 0.04 0.06 0.09 -0.04 2.03 2.17 1sqtA1 PRO 37 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 1sqtA1 PRO 37 HD2 0.07 0.11 0.17 -0.04 3.68 4.00 1sqtA1 PRO 37 HD3 0.06 0.13 0.20 -0.04 3.65 4.00 1sqtA1 CYS 38 H 0.07 0.08 -0.30 -0.55 8.50 7.80 1sqtA1 CYS 38 HA -0.22 0.17 0.83 -0.75 4.58 4.60 1sqtA1 CYS 38 HB2 -0.13 0.02 -0.01 -0.04 2.97 2.81 1sqtA1 CYS 38 HB3 -0.44 0.06 0.19 -0.04 2.97 2.73 1sqtA1 TRP 39 H 0.10 0.53 -0.09 -0.55 7.97 7.96 1sqtA1 TRP 39 HA -0.07 0.27 0.98 -0.75 4.62 5.04 1sqtA1 TRP 39 HB2 -0.03 -0.09 0.03 -0.04 3.23 3.10 1sqtA1 TRP 39 HB3 -0.03 0.03 -0.04 -0.04 3.23 3.15 1sqtA1 TRP 39 HD1 -0.04 -0.14 -0.17 -0.04 7.22 6.83 1sqtA1 TRP 39 HE1 -0.04 0.04 -0.05 -0.04 10.20 10.11 1sqtA1 TRP 39 HE3 -0.05 -0.03 -0.18 -0.04 7.59 7.28 1sqtA1 TRP 39 HZ2 -0.05 0.00 0.01 -0.04 7.44 7.36 1sqtA1 TRP 39 HZ3 -0.07 -0.05 -0.18 -0.04 7.13 6.79 1sqtA1 TRP 39 HH2 -0.06 0.01 -0.00 -0.04 7.19 7.10 1sqtA1 VAL 40 H 0.08 0.58 0.28 -0.55 8.24 8.64 1sqtA1 VAL 40 HA 0.08 0.27 0.91 -0.75 4.13 4.64 1sqtA1 VAL 40 HB -0.03 0.01 0.07 -0.04 2.12 2.12 1sqtA1 VAL 40 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.70 1sqtA1 VAL 40 HG23 -0.08 -0.01 -0.22 -0.04 0.95 0.60 1sqtA1 ILE 41 H 0.09 0.57 0.36 -0.55 8.25 8.73 1sqtA1 ILE 41 HA 0.12 0.32 1.07 -0.75 4.18 4.94 1sqtA1 ILE 41 HB 0.11 -0.05 -0.01 -0.04 1.89 1.90 1sqtA1 ILE 41 HG12 0.10 0.07 0.12 -0.04 1.49 1.73 1sqtA1 ILE 41 HG13 0.18 0.04 0.02 -0.04 1.21 1.41 1sqtA1 ILE 41 HG23 0.08 0.03 0.03 -0.04 0.93 1.03 1sqtA1 ILE 41 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.87 1sqtA1 SER 42 H 0.10 0.52 0.31 -0.55 8.46 8.84 1sqtA1 SER 42 HA 0.06 0.41 0.81 -0.75 4.49 5.02 1sqtA1 SER 42 HB2 0.12 -0.05 -0.39 -0.04 3.95 3.58 1sqtA1 SER 42 HB3 0.28 -0.04 -0.10 -0.04 3.93 4.04 1sqtA1 ALA 43 H -0.04 0.24 0.16 -0.55 8.40 8.20 1sqtA1 ALA 43 HA -0.05 0.20 0.56 -0.75 4.34 4.30 1sqtA1 ALA 43 HB3 -0.19 0.02 0.07 -0.04 1.41 1.27 1sqtA1 THR 44 H -0.09 0.12 -0.29 -0.55 8.28 7.48 1sqtA1 THR 44 HA 0.05 0.13 0.37 -0.75 4.39 4.17 1sqtA1 THR 44 HB -0.36 -0.01 0.18 -0.04 4.32 4.09 1sqtA1 THR 44 HG23 -0.51 0.02 -0.08 -0.04 1.22 0.61 1sqtA1 HIS 45 H -0.11 0.10 -0.27 -0.55 8.41 7.58 1sqtA1 HIS 45 HA -0.22 0.04 0.27 -0.75 4.63 3.97 1sqtA1 HIS 45 HB2 0.24 0.06 0.07 -0.04 3.26 3.59 1sqtA1 HIS 45 HB3 0.21 -0.05 0.06 -0.04 3.20 3.37 1sqtA1 HIS 45 HD2 -0.04 0.01 -0.31 -0.04 6.97 6.59 1sqtA1 HIS 45 HE1 -0.11 0.08 0.08 -0.04 7.75 7.76 1sqtA1 CYS 46 H -0.57 0.31 -0.64 -0.55 8.50 7.05 1sqtA1 CYS 46 HA -0.33 0.10 0.24 -0.75 4.58 3.84 1sqtA1 CYS 46 HB2 -1.66 0.11 -0.07 -0.04 2.97 1.30 1sqtA1 CYS 46 HB3 -0.96 0.02 -0.08 -0.04 2.97 1.91 1sqtA1 PHE 47 H -0.27 0.31 -0.27 -0.55 8.34 7.56 1sqtA1 PHE 47 HA 0.12 0.21 0.72 -0.75 4.62 4.92 1sqtA1 PHE 47 HB2 -0.12 0.01 -0.19 -0.04 3.15 2.81 1sqtA1 PHE 47 HB3 -0.14 0.02 -0.14 -0.04 3.06 2.76 1sqtA1 PHE 47 HD2 -0.52 0.02 -0.17 -0.04 7.28 6.57 1sqtA1 PHE 47 HE2 -0.28 -0.03 -0.21 -0.04 7.38 6.82 1sqtA1 PHE 47 HZ -0.19 0.03 -0.18 -0.04 7.32 6.94 1sqtA1 ILE 48 H -0.03 0.27 0.01 -0.55 8.25 7.95 1sqtA1 ILE 48 HA 0.04 0.05 0.32 -0.75 4.18 3.83 1sqtA1 ILE 48 HB -0.23 0.03 -0.05 -0.04 1.89 1.60 1sqtA1 ILE 48 HG12 0.17 -0.02 -0.11 -0.04 1.49 1.50 1sqtA1 ILE 48 HG13 0.07 0.03 -0.14 -0.04 1.21 1.13 1sqtA1 ILE 48 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 1sqtA1 ILE 48 HD13 0.06 0.00 -0.01 -0.04 0.88 0.89 1sqtA1 ASP 49 H 0.04 0.09 -0.40 -0.55 8.40 7.58 1sqtA1 ASP 49 HA -0.11 0.13 0.59 -0.75 4.63 4.49 1sqtA1 ASP 49 HB2 -0.31 0.03 -0.08 -0.04 2.71 2.30 1sqtA1 ASP 49 HB3 -0.52 -0.01 0.02 -0.04 2.70 2.15 1sqtA1 TYR 50 H 0.20 0.24 -0.41 -0.55 8.29 7.76 1sqtA1 TYR 50 HA 0.08 0.18 0.82 -0.75 4.56 4.88 1sqtA1 TYR 50 HB2 0.20 0.02 0.17 -0.04 3.06 3.42 1sqtA1 TYR 50 HB3 0.03 -0.04 0.12 -0.04 2.98 3.05 1sqtA1 TYR 50 HD2 0.05 0.00 -0.06 -0.04 7.15 7.10 1sqtA1 TYR 50 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 1sqtA1 PRO 51 HA 0.19 0.11 0.27 -0.51 4.44 4.49 1sqtA1 PRO 51 HB2 0.08 -0.05 0.13 -0.04 2.28 2.40 1sqtA1 PRO 51 HB3 0.09 0.05 -0.01 -0.04 2.02 2.11 1sqtA1 PRO 51 HG2 0.06 -0.04 -0.08 -0.04 2.03 1.93 1sqtA1 PRO 51 HG3 0.05 0.07 -0.01 -0.04 2.03 2.10 1sqtA1 PRO 51 HD2 0.06 0.07 -0.12 -0.04 3.68 3.65 1sqtA1 PRO 51 HD3 0.04 0.19 -0.60 -0.04 3.65 3.23 1sqtA1 LYS 52 H 0.25 0.41 -0.51 -0.55 8.42 8.03 1sqtA1 LYS 52 HA 0.09 0.18 0.91 -0.75 4.32 4.74 1sqtA1 LYS 52 HB2 0.09 0.05 0.05 -0.04 1.87 2.02 1sqtA1 LYS 52 HB3 0.05 -0.13 -0.06 -0.04 1.79 1.61 1sqtA1 LYS 52 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 1sqtA1 LYS 52 HG3 0.06 0.04 -0.08 -0.04 1.46 1.44 1sqtA1 LYS 52 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1sqtA1 LYS 52 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1sqtA1 LYS 52 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.82 1sqtA1 LYS 52 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1sqtA1 LYS 53 H 0.07 0.21 0.11 -0.55 8.42 8.25 1sqtA1 LYS 53 HA 0.15 0.06 0.17 -0.75 4.32 3.95 1sqtA1 LYS 53 HB2 -0.01 0.07 -0.07 -0.04 1.87 1.83 1sqtA1 LYS 53 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 1sqtA1 LYS 53 HG2 0.02 -0.12 0.11 -0.04 1.46 1.42 1sqtA1 LYS 53 HG3 0.01 0.10 -0.06 -0.04 1.46 1.47 1sqtA1 LYS 53 HD2 -0.03 -0.08 -0.29 -0.04 1.69 1.25 1sqtA1 LYS 53 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.60 1sqtA1 LYS 53 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1sqtA1 LYS 53 HE3 -0.03 0.33 0.01 -0.04 2.99 3.26 1sqtA1 GLU 54 H 0.04 0.01 -0.27 -0.55 8.60 7.83 1sqtA1 GLU 54 HA 0.01 0.10 0.27 -0.75 4.29 3.92 1sqtA1 GLU 54 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 1sqtA1 GLU 54 HB3 -0.01 0.02 0.00 -0.04 1.99 1.96 1sqtA1 GLU 54 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1sqtA1 GLU 54 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 1sqtA1 ASP 55 H -0.04 0.58 -0.30 -0.55 8.40 8.09 1sqtA1 ASP 55 HA -0.16 0.07 0.22 -0.75 4.63 4.00 1sqtA1 ASP 55 HB2 -0.93 0.06 0.06 -0.04 2.71 1.85 1sqtA1 ASP 55 HB3 -0.43 0.02 0.20 -0.04 2.70 2.45 1sqtA1 TYR 56 H 0.04 0.38 -0.19 -0.55 8.29 7.97 1sqtA1 TYR 56 HA 0.03 0.27 0.84 -0.75 4.56 4.95 1sqtA1 TYR 56 HB2 -0.04 0.03 0.09 -0.04 3.06 3.09 1sqtA1 TYR 56 HB3 0.01 -0.01 -0.05 -0.04 2.98 2.88 1sqtA1 TYR 56 HD2 0.05 0.06 -0.08 -0.04 7.15 7.14 1sqtA1 TYR 56 HE2 0.14 0.03 -0.06 -0.04 6.85 6.92 1sqtA1 ILE 57 H 0.20 0.66 0.38 -0.55 8.25 8.94 1sqtA1 ILE 57 HA 0.02 0.27 0.86 -0.75 4.18 4.58 1sqtA1 ILE 57 HB 0.17 -0.08 0.03 -0.04 1.89 1.96 1sqtA1 ILE 57 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.38 1sqtA1 ILE 57 HG13 0.02 0.03 -0.28 -0.04 1.21 0.94 1sqtA1 ILE 57 HG23 -0.19 -0.00 -0.12 -0.04 0.93 0.58 1sqtA1 ILE 57 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 1sqtA1 VAL 58 H 0.03 0.58 0.20 -0.55 8.24 8.51 1sqtA1 VAL 58 HA 0.18 0.27 0.94 -0.75 4.13 4.77 1sqtA1 VAL 58 HB 0.11 -0.08 -0.05 -0.04 2.12 2.06 1sqtA1 VAL 58 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.69 1sqtA1 VAL 58 HG23 0.03 -0.00 -0.33 -0.04 0.95 0.61 1sqtA1 TYR 59 H 0.44 0.66 0.27 -0.55 8.29 9.11 1sqtA1 TYR 59 HA 0.22 0.33 1.26 -0.75 4.56 5.62 1sqtA1 TYR 59 HB2 0.25 -0.04 0.10 -0.04 3.06 3.33 1sqtA1 TYR 59 HB3 0.16 0.04 -0.04 -0.04 2.98 3.10 1sqtA1 TYR 59 HD2 0.20 0.07 -0.14 -0.04 7.15 7.23 1sqtA1 TYR 59 HE2 -0.21 -0.01 -0.13 -0.04 6.85 6.46 1sqtA1 LEU 60 H 0.36 0.56 0.31 -0.55 8.37 9.04 1sqtA1 LEU 60 HA 0.19 0.22 0.71 -0.75 4.35 4.72 1sqtA1 LEU 60 HB2 0.35 -0.05 0.11 -0.04 1.64 2.02 1sqtA1 LEU 60 HB3 0.17 0.07 0.11 -0.04 1.64 1.95 1sqtA1 LEU 60 HG 0.17 -0.03 -0.28 -0.04 1.64 1.46 1sqtA1 LEU 60 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.71 1sqtA1 LEU 60 HD23 0.05 0.06 -0.15 -0.04 0.89 0.80 1sqtA1 GLY 61 H 0.15 0.34 0.18 -0.55 8.43 8.55 1sqtA1 GLY 61 HA2 0.09 0.21 0.27 -0.51 4.01 4.07 1sqtA1 GLY 61 HA3 0.11 0.06 0.08 -0.51 4.01 3.76 1sqtA1 ARG 62 H 0.20 0.16 -0.24 -0.55 8.46 8.02 1sqtA1 ARG 62 HA 0.09 0.02 0.82 -0.75 4.34 4.52 1sqtA1 ARG 62 HB2 0.08 0.03 -0.07 -0.04 1.90 1.89 1sqtA1 ARG 62 HB3 0.23 0.02 0.00 -0.04 1.80 2.02 1sqtA1 ARG 62 HG2 0.14 0.02 -0.21 -0.04 1.67 1.58 1sqtA1 ARG 62 HG3 -0.03 -0.08 0.14 -0.04 1.67 1.67 1sqtA1 ARG 62 HD2 -0.66 -0.05 -0.03 -0.04 3.22 2.44 1sqtA1 ARG 62 HD3 -0.09 -0.02 -0.04 -0.04 3.22 3.03 1sqtA1 SER 63 H 0.09 0.09 0.21 -0.55 8.46 8.30 1sqtA1 SER 63 HA 0.14 0.28 1.00 -0.75 4.49 5.16 1sqtA1 SER 63 HB2 0.05 0.03 0.07 -0.04 3.95 4.06 1sqtA1 SER 63 HB3 0.03 0.07 0.20 -0.04 3.93 4.19 1sqtA1 ARG 64 H 0.14 0.20 0.14 -0.55 8.46 8.39 1sqtA1 ARG 64 HA 0.27 0.37 0.99 -0.75 4.34 5.21 1sqtA1 ARG 64 HB2 0.02 -0.08 0.01 -0.04 1.90 1.80 1sqtA1 ARG 64 HB3 0.01 -0.08 0.02 -0.04 1.80 1.71 1sqtA1 ARG 64 HG2 0.05 0.12 0.05 -0.04 1.67 1.84 1sqtA1 ARG 64 HG3 0.05 -0.10 -0.39 -0.04 1.67 1.19 1sqtA1 ARG 64 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1sqtA1 ARG 64 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 1sqtA1 LEU 65 H -0.04 0.61 0.32 -0.55 8.37 8.72 1sqtA1 LEU 65 HA -0.50 0.07 0.25 -0.75 4.35 3.42 1sqtA1 LEU 65 HB2 -0.31 0.20 0.18 -0.04 1.64 1.67 1sqtA1 LEU 65 HB3 -0.11 -0.09 0.18 -0.04 1.64 1.58 1sqtA1 LEU 65 HG -0.09 -0.06 0.01 -0.04 1.64 1.47 1sqtA1 LEU 65 HD13 -0.85 0.00 -0.02 -0.04 0.93 0.02 1sqtA1 LEU 65 HD23 -0.02 0.06 -0.08 -0.04 0.89 0.80 1sqtA1 ASN 66 H -0.06 0.02 -0.20 -0.55 8.53 7.75 1sqtA1 ASN 66 HA -0.08 0.27 0.80 -0.75 4.76 5.00 1sqtA1 ASN 66 HB2 -0.04 -0.04 0.06 -0.04 2.88 2.82 1sqtA1 ASN 66 HB3 -0.04 0.01 0.13 -0.04 2.79 2.86 1sqtA1 ASN 66 HD21 -0.02 0.06 -0.07 -0.04 7.03 6.95 1sqtA1 ASN 66 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.60 1sqtA1 SER 67 H -0.08 0.46 -0.21 -0.55 8.46 8.08 1sqtA1 SER 67 HA -0.05 0.13 0.67 -0.75 4.49 4.49 1sqtA1 SER 67 HB2 -0.02 -0.07 -0.08 -0.04 3.95 3.73 1sqtA1 SER 67 HB3 -0.03 0.03 -0.03 -0.04 3.93 3.86 1sqtA1 ASN 68 H -0.04 0.19 0.04 -0.55 8.53 8.17 1sqtA1 ASN 68 HA -0.07 0.13 0.58 -0.75 4.76 4.64 1sqtA1 ASN 68 HB2 -0.02 -0.03 0.18 -0.04 2.88 2.97 1sqtA1 ASN 68 HB3 -0.00 0.05 0.03 -0.04 2.79 2.83 1sqtA1 ASN 68 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.94 1sqtA1 ASN 68 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1sqtA1 THR 69 H -0.02 0.23 0.11 -0.55 8.28 8.05 1sqtA1 THR 69 HA 0.01 -0.02 0.49 -0.75 4.39 4.11 1sqtA1 THR 69 HB 0.04 0.18 0.22 -0.04 4.32 4.72 1sqtA1 THR 69 HG23 0.03 0.05 0.01 -0.04 1.22 1.27 1sqtA1 GLN 70 H 0.01 0.06 0.18 -0.55 8.47 8.18 1sqtA1 GLN 70 HA 0.01 0.04 0.44 -0.75 4.36 4.09 1sqtA1 GLN 70 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 1sqtA1 GLN 70 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 1sqtA1 GLN 70 HG2 0.01 -0.00 0.09 -0.04 2.40 2.45 1sqtA1 GLN 70 HG3 0.01 -0.05 0.15 -0.04 2.39 2.46 1sqtA1 GLN 70 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1sqtA1 GLN 70 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1sqtA1 GLY 71 H 0.02 0.13 0.23 -0.55 8.43 8.26 1sqtA1 GLY 71 HA2 0.03 -0.02 0.31 -0.51 4.01 3.82 1sqtA1 GLY 71 HA3 0.03 0.05 0.42 -0.51 4.01 4.01 1sqtA1 GLU 72 H 0.05 0.42 -0.11 -0.55 8.60 8.41 1sqtA1 GLU 72 HA 0.11 0.13 0.56 -0.75 4.29 4.34 1sqtA1 GLU 72 HB2 0.21 0.08 -0.01 -0.04 2.09 2.33 1sqtA1 GLU 72 HB3 0.09 0.02 -0.11 -0.04 1.99 1.95 1sqtA1 GLU 72 HG2 0.07 0.06 -0.01 -0.04 2.34 2.42 1sqtA1 GLU 72 HG3 0.15 -0.06 -0.39 -0.04 2.34 2.00 1sqtA1 MET 73 H 0.16 0.49 0.30 -0.55 8.47 8.87 1sqtA1 MET 73 HA -0.07 0.11 0.75 -0.75 4.52 4.55 1sqtA1 MET 73 HB2 0.10 -0.07 0.03 -0.04 2.15 2.18 1sqtA1 MET 73 HB3 -0.37 0.02 0.00 -0.04 2.03 1.64 1sqtA1 MET 73 HG2 -0.00 0.04 -0.08 -0.04 2.63 2.55 1sqtA1 MET 73 HG3 0.09 0.07 -0.16 -0.04 2.56 2.51 1sqtA1 MET 73 HE3 0.07 0.12 0.03 -0.04 2.10 2.29 1sqtA1 LYS 74 H -0.28 0.13 0.14 -0.55 8.42 7.86 1sqtA1 LYS 74 HA -0.45 0.29 1.04 -0.75 4.32 4.43 1sqtA1 LYS 74 HB2 -0.31 -0.02 -0.03 -0.04 1.87 1.48 1sqtA1 LYS 74 HB3 -0.25 -0.06 0.13 -0.04 1.79 1.57 1sqtA1 LYS 74 HG2 -0.30 0.02 -0.18 -0.04 1.46 0.96 1sqtA1 LYS 74 HG3 -0.77 0.05 0.01 -0.04 1.46 0.70 1sqtA1 LYS 74 HD2 -0.16 -0.01 -0.06 -0.04 1.69 1.42 1sqtA1 LYS 74 HD3 -0.13 -0.05 -0.04 -0.04 1.68 1.42 1sqtA1 LYS 74 HE2 -0.15 0.04 -0.07 -0.04 2.99 2.76 1sqtA1 LYS 74 HE3 -0.14 0.02 -0.07 -0.04 2.99 2.75 1sqtA1 PHE 75 H -0.13 0.62 0.39 -0.55 8.34 8.68 1sqtA1 PHE 75 HA -0.09 0.14 0.94 -0.75 4.62 4.86 1sqtA1 PHE 75 HB2 -0.07 -0.01 -0.00 -0.04 3.15 3.03 1sqtA1 PHE 75 HB3 -0.08 -0.02 0.06 -0.04 3.06 2.98 1sqtA1 PHE 75 HD2 -0.05 0.06 -0.29 -0.04 7.28 6.95 1sqtA1 PHE 75 HE2 -0.00 0.02 -0.33 -0.04 7.38 7.02 1sqtA1 PHE 75 HZ 0.00 -0.07 -0.14 -0.04 7.32 7.07 1sqtA1 GLU 76 H 0.08 0.55 0.31 -0.55 8.60 8.98 1sqtA1 GLU 76 HA 0.02 0.31 0.85 -0.75 4.29 4.71 1sqtA1 GLU 76 HB2 -0.01 0.06 0.01 -0.04 2.09 2.12 1sqtA1 GLU 76 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 1sqtA1 GLU 76 HG2 -0.02 0.15 0.09 -0.04 2.34 2.52 1sqtA1 GLU 76 HG3 -0.04 -0.11 -0.15 -0.04 2.34 2.00 1sqtA1 VAL 77 H 0.00 0.31 0.06 -0.55 8.24 8.07 1sqtA1 VAL 77 HA -0.10 0.16 0.65 -0.75 4.13 4.09 1sqtA1 VAL 77 HB -0.01 0.09 0.08 -0.04 2.12 2.24 1sqtA1 VAL 77 HG13 -0.15 -0.05 -0.29 -0.04 0.97 0.43 1sqtA1 VAL 77 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 1sqtA1 GLU 78 H -0.15 0.70 0.31 -0.55 8.60 8.92 1sqtA1 GLU 78 HA -0.07 0.03 0.45 -0.75 4.29 3.95 1sqtA1 GLU 78 HB2 -0.13 -0.01 -0.11 -0.04 2.09 1.80 1sqtA1 GLU 78 HB3 -0.24 0.04 -0.05 -0.04 1.99 1.70 1sqtA1 GLU 78 HG2 -0.11 -0.02 -0.15 -0.04 2.34 2.02 1sqtA1 GLU 78 HG3 -0.07 -0.03 0.03 -0.04 2.34 2.23 1sqtA1 ASN 79 H -0.19 0.34 0.07 -0.55 8.53 8.21 1sqtA1 ASN 79 HA -0.04 0.07 0.59 -0.75 4.76 4.63 1sqtA1 ASN 79 HB2 -0.09 0.10 -0.38 -0.04 2.88 2.46 1sqtA1 ASN 79 HB3 -0.20 -0.10 0.05 -0.04 2.79 2.51 1sqtA1 ASN 79 HD21 0.14 0.01 -0.03 -0.04 7.03 7.11 1sqtA1 ASN 79 HD22 0.15 -0.01 -0.04 -0.04 7.74 7.80 1sqtA1 LEU 80 H -0.03 0.22 0.11 -0.55 8.37 8.12 1sqtA1 LEU 80 HA -0.12 0.23 0.91 -0.75 4.35 4.61 1sqtA1 LEU 80 HB2 -0.15 -0.02 -0.06 -0.04 1.64 1.37 1sqtA1 LEU 80 HB3 -0.06 -0.01 0.10 -0.04 1.64 1.63 1sqtA1 LEU 80 HG -0.17 -0.02 -0.25 -0.04 1.64 1.16 1sqtA1 LEU 80 HD13 -0.77 0.02 -0.12 -0.04 0.93 0.02 1sqtA1 LEU 80 HD23 -0.15 0.02 -0.25 -0.04 0.89 0.46 1sqtA1 ILE 81 H 0.04 0.80 0.24 -0.55 8.25 8.79 1sqtA1 ILE 81 HA 0.08 0.16 0.93 -0.75 4.18 4.60 1sqtA1 ILE 81 HB 0.11 -0.12 0.17 -0.04 1.89 2.02 1sqtA1 ILE 81 HG12 0.12 0.04 -0.13 -0.04 1.49 1.48 1sqtA1 ILE 81 HG13 0.19 -0.06 -0.32 -0.04 1.21 0.98 1sqtA1 ILE 81 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 1sqtA1 ILE 81 HD13 0.22 -0.01 -0.02 -0.04 0.88 1.04 1sqtA1 LEU 82 H 0.11 0.24 0.16 -0.55 8.37 8.34 1sqtA1 LEU 82 HA 0.12 0.08 0.81 -0.75 4.35 4.60 1sqtA1 LEU 82 HB2 0.08 0.03 0.05 -0.04 1.64 1.77 1sqtA1 LEU 82 HB3 0.05 0.03 0.05 -0.04 1.64 1.72 1sqtA1 LEU 82 HG 0.04 0.02 -0.22 -0.04 1.64 1.43 1sqtA1 LEU 82 HD13 0.05 0.02 -0.12 -0.04 0.93 0.84 1sqtA1 LEU 82 HD23 0.06 0.00 -0.23 -0.04 0.89 0.68 1sqtA1 HIS 83 H 0.07 0.28 0.30 -0.55 8.41 8.52 1sqtA1 HIS 83 HA 0.17 0.06 0.59 -0.75 4.63 4.69 1sqtA1 HIS 83 HB2 -0.78 0.09 0.15 -0.04 3.26 2.69 1sqtA1 HIS 83 HB3 -0.20 0.15 0.28 -0.04 3.20 3.38 1sqtA1 HIS 83 HD2 -2.08 0.03 -0.04 -0.04 6.97 4.83 1sqtA1 HIS 83 HE1 0.05 0.04 -0.03 -0.04 7.75 7.78 1sqtA1 LYS 84 H -0.01 0.13 0.22 -0.55 8.42 8.19 1sqtA1 LYS 84 HA 0.14 0.11 0.16 -0.75 4.32 3.98 1sqtA1 LYS 84 HB2 0.12 0.02 0.09 -0.04 1.87 2.06 1sqtA1 LYS 84 HB3 0.12 0.05 0.14 -0.04 1.79 2.06 1sqtA1 LYS 84 HG2 0.07 -0.04 0.08 -0.04 1.46 1.53 1sqtA1 LYS 84 HG3 0.13 0.03 0.06 -0.04 1.46 1.64 1sqtA1 LYS 84 HD2 0.04 -0.08 0.10 -0.04 1.69 1.71 1sqtA1 LYS 84 HD3 0.31 0.03 0.05 -0.04 1.68 2.03 1sqtA1 LYS 84 HE2 0.20 -0.02 0.32 -0.04 2.99 3.45 1sqtA1 LYS 84 HE3 0.10 -0.00 0.02 -0.04 2.99 3.07 1sqtA1 ASP 85 H 0.63 -0.03 -0.34 -0.55 8.40 8.11 1sqtA1 ASP 85 HA 0.12 0.27 0.85 -0.75 4.63 5.11 1sqtA1 ASP 85 HB2 0.27 -0.07 0.00 -0.04 2.71 2.88 1sqtA1 ASP 85 HB3 0.09 -0.00 0.09 -0.04 2.70 2.83 1sqtA1 TYR 86 H 0.26 0.40 -0.13 -0.55 8.29 8.27 1sqtA1 TYR 86 HA -0.02 0.26 0.56 -0.75 4.56 4.60 1sqtA1 TYR 86 HB2 -0.01 0.06 0.24 -0.04 3.06 3.31 1sqtA1 TYR 86 HB3 0.05 0.04 0.11 -0.04 2.98 3.14 1sqtA1 TYR 86 HD2 0.02 0.05 -0.21 -0.04 7.15 6.96 1sqtA1 TYR 86 HE2 0.10 -0.04 -0.13 -0.04 6.85 6.74 1sqtA1 SER 87 H -0.62 0.41 0.33 -0.55 8.46 8.04 1sqtA1 SER 87 HA -0.47 0.10 0.33 -0.75 4.49 3.69 1sqtA1 SER 87 HB2 -0.18 -0.02 0.04 -0.04 3.95 3.74 1sqtA1 SER 87 HB3 -0.16 0.16 0.06 -0.04 3.93 3.96 1sqtA1 ALA 88 H -0.33 0.26 0.06 -0.55 8.40 7.85 1sqtA1 ALA 88 HA -0.74 0.15 0.91 -0.75 4.34 3.90 1sqtA1 ALA 88 HB3 -0.44 0.02 0.05 -0.04 1.41 1.00 1sqtA1 ASP 89 H -0.43 0.59 0.12 -0.55 8.40 8.13 1sqtA1 ASP 89 HA -0.18 0.13 0.62 -0.75 4.63 4.44 1sqtA1 ASP 89 HB2 -0.28 0.09 0.13 -0.04 2.71 2.61 1sqtA1 ASP 89 HB3 -0.17 -0.16 0.18 -0.04 2.70 2.51 1sqtA1 THR 90 H -0.16 0.09 0.07 -0.55 8.28 7.73 1sqtA1 THR 90 HA -0.11 0.10 0.41 -0.75 4.39 4.04 1sqtA1 THR 90 HB -0.12 -0.07 0.08 -0.04 4.32 4.17 1sqtA1 THR 90 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.14 1sqtA1 LEU 91 H -0.34 -0.13 -0.17 -0.55 8.37 7.18 1sqtA1 LEU 91 HA -0.17 0.28 0.89 -0.75 4.35 4.59 1sqtA1 LEU 91 HB2 -0.44 -0.10 0.07 -0.04 1.64 1.13 1sqtA1 LEU 91 HB3 -0.41 0.00 -0.11 -0.04 1.64 1.08 1sqtA1 LEU 91 HG -0.04 -0.07 -0.21 -0.04 1.64 1.28 1sqtA1 LEU 91 HD13 0.23 0.01 -0.07 -0.04 0.93 1.06 1sqtA1 LEU 91 HD23 0.09 0.05 -0.07 -0.04 0.89 0.92 1sqtA1 ALA 92 H -0.80 -0.08 0.00 -0.55 8.40 6.98 1sqtA1 ALA 92 HA -2.94 0.04 0.15 -0.75 4.34 0.84 1sqtA1 ALA 92 HB3 -0.71 0.01 0.04 -0.04 1.41 0.71 1sqtA1 HIS 93 H -0.95 0.12 0.14 -0.55 8.41 7.17 1sqtA1 HIS 93 HA -0.46 0.25 1.03 -0.75 4.63 4.70 1sqtA1 HIS 93 HB2 0.03 -0.08 0.08 -0.04 3.26 3.26 1sqtA1 HIS 93 HB3 0.05 -0.04 0.06 -0.04 3.20 3.23 1sqtA1 HIS 93 HD2 0.13 -0.10 0.00 -0.04 6.97 6.95 1sqtA1 HIS 93 HE1 -0.21 0.07 -0.06 -0.04 7.75 7.51 1sqtA1 HIS 94 H -0.31 0.87 0.35 -0.55 8.41 8.77 1sqtA1 HIS 94 HA -0.02 0.09 0.88 -0.75 4.63 4.83 1sqtA1 HIS 94 HB2 -0.22 0.01 0.13 -0.04 3.26 3.14 1sqtA1 HIS 94 HB3 -0.10 0.01 0.01 -0.04 3.20 3.08 1sqtA1 HIS 94 HD2 -0.28 -0.02 -0.29 -0.04 6.97 6.33 1sqtA1 HIS 94 HE1 -0.08 0.07 -0.09 -0.04 7.75 7.61 1sqtA1 ASN 95 H 0.07 0.15 0.12 -0.55 8.53 8.32 1sqtA1 ASN 95 HA -0.22 0.04 0.29 -0.75 4.76 4.12 1sqtA1 ASN 95 HB2 -0.14 0.19 -0.31 -0.04 2.88 2.58 1sqtA1 ASN 95 HB3 -1.01 -0.06 0.07 -0.04 2.79 1.74 1sqtA1 ASN 95 HD21 -0.01 -0.02 -0.09 -0.04 7.03 6.87 1sqtA1 ASN 95 HD22 -0.04 0.51 -0.32 -0.04 7.74 7.85 1sqtA1 ASP 96 H -0.03 0.12 -0.19 -0.55 8.40 7.76 1sqtA1 ASP 96 HA 0.14 0.08 0.62 -0.75 4.63 4.71 1sqtA1 ASP 96 HB2 0.24 0.02 -0.21 -0.04 2.71 2.72 1sqtA1 ASP 96 HB3 0.12 0.02 0.13 -0.04 2.70 2.93 1sqtA1 ILE 97 H -0.23 0.56 0.10 -0.55 8.25 8.13 1sqtA1 ILE 97 HA -0.13 0.42 0.91 -0.75 4.18 4.63 1sqtA1 ILE 97 HB -0.60 -0.04 -0.31 -0.04 1.89 0.90 1sqtA1 ILE 97 HG12 -0.08 0.02 -0.14 -0.04 1.49 1.25 1sqtA1 ILE 97 HG13 -0.10 0.14 0.06 -0.04 1.21 1.27 1sqtA1 ILE 97 HG23 -1.17 -0.01 -0.16 -0.04 0.93 -0.45 1sqtA1 ILE 97 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.49 1sqtA1 ALA 98 H 0.05 0.58 0.21 -0.55 8.40 8.68 1sqtA1 ALA 98 HA 0.25 0.20 0.67 -0.75 4.34 4.71 1sqtA1 ALA 98 HB3 0.11 -0.01 -0.31 -0.04 1.41 1.16 1sqtA1 LEU 99 H 0.24 0.56 0.27 -0.55 8.37 8.90 1sqtA1 LEU 99 HA 0.20 0.29 0.98 -0.75 4.35 5.07 1sqtA1 LEU 99 HB2 0.20 -0.03 0.09 -0.04 1.64 1.86 1sqtA1 LEU 99 HB3 0.48 0.04 -0.03 -0.04 1.64 2.10 1sqtA1 LEU 99 HG 0.25 -0.13 -0.26 -0.04 1.64 1.46 1sqtA1 LEU 99 HD13 -0.61 0.02 -0.16 -0.04 0.93 0.14 1sqtA1 LEU 99 HD23 0.03 0.02 -0.10 -0.04 0.89 0.79 1sqtA1 LEU 100 H 0.11 0.71 0.26 -0.55 8.37 8.90 1sqtA1 LEU 100 HA -0.11 0.34 0.95 -0.75 4.35 4.77 1sqtA1 LEU 100 HB2 -0.12 -0.07 0.09 -0.04 1.64 1.50 1sqtA1 LEU 100 HB3 -0.20 0.02 -0.05 -0.04 1.64 1.38 1sqtA1 LEU 100 HG -0.47 -0.00 -0.21 -0.04 1.64 0.91 1sqtA1 LEU 100 HD13 -0.11 -0.02 -0.31 -0.04 0.93 0.46 1sqtA1 LEU 100 HD23 -0.37 0.00 -0.18 -0.04 0.89 0.30 1sqtA1 LYS 101 H -0.34 0.47 0.18 -0.55 8.42 8.17 1sqtA1 LYS 101 HA -1.19 0.36 0.96 -0.75 4.32 3.69 1sqtA1 LYS 101 HB2 -1.59 0.00 0.13 -0.04 1.87 0.38 1sqtA1 LYS 101 HB3 -0.56 -0.19 0.17 -0.04 1.79 1.17 1sqtA1 LYS 101 HG2 -0.67 0.09 -0.04 -0.04 1.46 0.80 1sqtA1 LYS 101 HG3 -1.82 0.08 0.13 -0.04 1.46 -0.19 1sqtA1 LYS 101 HD2 -0.44 -0.00 -0.01 -0.04 1.69 1.19 1sqtA1 LYS 101 HD3 -0.32 -0.05 -0.07 -0.04 1.68 1.21 1sqtA1 LYS 101 HE2 -0.28 0.02 -0.01 -0.04 2.99 2.68 1sqtA1 LYS 101 HE3 -0.47 0.00 0.01 -0.04 2.99 2.49 1sqtA1 ILE 102 H -0.46 0.40 0.18 -0.55 8.25 7.82 1sqtA1 ILE 102 HA -0.17 0.18 0.76 -0.75 4.18 4.20 1sqtA1 ILE 102 HB -0.50 -0.03 -0.07 -0.04 1.89 1.25 1sqtA1 ILE 102 HG12 -0.34 -0.01 -0.25 -0.04 1.49 0.84 1sqtA1 ILE 102 HG13 -0.40 -0.03 0.02 -0.04 1.21 0.76 1sqtA1 ILE 102 HG23 -0.20 0.03 -0.24 -0.04 0.93 0.47 1sqtA1 ILE 102 HD13 -0.98 0.02 -0.13 -0.04 0.88 -0.25 1sqtA1 ARG 103 H 0.08 0.42 0.24 -0.55 8.46 8.65 1sqtA1 ARG 103 HA 0.09 0.28 0.48 -0.75 4.34 4.44 1sqtA1 ARG 103 HB2 -0.07 0.10 -0.36 -0.04 1.90 1.52 1sqtA1 ARG 103 HB3 -0.03 -0.05 -0.09 -0.04 1.80 1.59 1sqtA1 ARG 103 HG2 -0.01 0.15 -0.15 -0.04 1.67 1.62 1sqtA1 ARG 103 HG3 -0.02 0.04 -0.20 -0.04 1.67 1.46 1sqtA1 ARG 103 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 1sqtA1 ARG 103 HD3 -0.06 0.00 -0.10 -0.04 3.22 3.03 1sqtA1 SER 104 H 0.14 0.73 0.25 -0.55 8.46 9.04 1sqtA1 SER 104 HA -0.16 0.22 0.73 -0.75 4.49 4.52 1sqtA1 SER 104 HB2 -0.17 -0.01 0.19 -0.04 3.95 3.92 1sqtA1 SER 104 HB3 -0.13 0.17 0.11 -0.04 3.93 4.05 1sqtA1 LYS 105 H -0.10 0.20 0.18 -0.55 8.42 8.14 1sqtA1 LYS 105 HA -0.04 0.15 0.39 -0.75 4.32 4.07 1sqtA1 LYS 105 HB2 -0.07 -0.03 0.15 -0.04 1.87 1.88 1sqtA1 LYS 105 HB3 -0.04 0.03 0.02 -0.04 1.79 1.76 1sqtA1 LYS 105 HG2 -0.04 0.03 0.05 -0.04 1.46 1.46 1sqtA1 LYS 105 HG3 -0.07 0.02 0.03 -0.04 1.46 1.40 1sqtA1 LYS 105 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 1sqtA1 LYS 105 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1sqtA1 LYS 105 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1sqtA1 LYS 105 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 1sqtA1 GLU 106 H -0.04 0.00 -0.29 -0.55 8.60 7.72 1sqtA1 GLU 106 HA -0.02 0.20 0.74 -0.75 4.29 4.46 1sqtA1 GLU 106 HB2 -0.02 -0.06 -0.02 -0.04 2.09 1.94 1sqtA1 GLU 106 HB3 -0.02 0.04 0.10 -0.04 1.99 2.07 1sqtA1 GLU 106 HG2 -0.02 0.02 0.00 -0.04 2.34 2.29 1sqtA1 GLU 106 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.32 1sqtA1 GLY 107 H -0.02 0.45 -0.40 -0.55 8.43 7.92 1sqtA1 GLY 107 HA2 -0.01 0.08 0.19 -0.51 4.01 3.76 1sqtA1 GLY 107 HA3 -0.01 0.12 0.38 -0.51 4.01 4.00 1sqtA1 ARG 108 H 0.01 -0.08 -0.06 -0.55 8.46 7.77 1sqtA1 ARG 108 HA 0.02 0.22 0.78 -0.75 4.34 4.61 1sqtA1 ARG 108 HB2 0.04 -0.09 0.01 -0.04 1.90 1.82 1sqtA1 ARG 108 HB3 0.05 0.13 0.05 -0.04 1.80 1.99 1sqtA1 ARG 108 HG2 0.01 0.05 -0.12 -0.04 1.67 1.57 1sqtA1 ARG 108 HG3 0.01 -0.03 -0.29 -0.04 1.67 1.32 1sqtA1 ARG 108 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1sqtA1 ARG 108 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 1sqtA1 CYS 109 H 0.04 0.09 0.14 -0.55 8.50 8.21 1sqtA1 CYS 109 HA 0.02 0.16 0.57 -0.75 4.58 4.57 1sqtA1 CYS 109 HB2 0.01 -0.01 0.01 -0.04 2.97 2.93 1sqtA1 CYS 109 HB3 -0.06 0.08 -0.39 -0.04 2.97 2.56 1sqtA1 ALA 110 H -0.11 0.53 0.15 -0.55 8.40 8.42 1sqtA1 ALA 110 HA 0.35 0.03 0.53 -0.75 4.34 4.50 1sqtA1 ALA 110 HB3 -0.04 0.00 -0.03 -0.04 1.41 1.30 1sqtA1 GLN 111 H 0.15 0.19 0.03 -0.55 8.47 8.30 1sqtA1 GLN 111 HA 0.06 0.12 0.65 -0.75 4.36 4.44 1sqtA1 GLN 111 HB2 0.07 0.03 -0.07 -0.04 2.15 2.14 1sqtA1 GLN 111 HB3 0.08 -0.05 0.14 -0.04 2.02 2.14 1sqtA1 GLN 111 HG2 0.04 -0.05 -0.01 -0.04 2.40 2.34 1sqtA1 GLN 111 HG3 0.05 0.02 -0.06 -0.04 2.39 2.35 1sqtA1 GLN 111 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 1sqtA1 GLN 111 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.63 1sqtA1 PRO 112 HA 0.08 0.35 0.68 -0.51 4.44 5.03 1sqtA1 PRO 112 HB2 0.05 -0.04 0.09 -0.04 2.28 2.34 1sqtA1 PRO 112 HB3 0.07 0.05 0.17 -0.04 2.02 2.27 1sqtA1 PRO 112 HG2 0.05 -0.00 0.06 -0.04 2.03 2.10 1sqtA1 PRO 112 HG3 0.07 0.00 -0.03 -0.04 2.03 2.03 1sqtA1 PRO 112 HD2 0.05 0.06 0.20 -0.04 3.68 3.95 1sqtA1 PRO 112 HD3 0.06 0.27 0.05 -0.04 3.65 3.99 1sqtA1 SER 113 H 0.07 0.63 0.37 -0.55 8.46 8.99 1sqtA1 SER 113 HA 0.04 0.18 0.83 -0.75 4.49 4.78 1sqtA1 SER 113 HB2 0.04 -0.12 0.20 -0.04 3.95 4.03 1sqtA1 SER 113 HB3 0.05 0.18 -0.10 -0.04 3.93 4.02 1sqtA1 ARG 114 H 0.03 0.16 0.15 -0.55 8.46 8.25 1sqtA1 ARG 114 HA 0.03 0.15 0.46 -0.75 4.34 4.23 1sqtA1 ARG 114 HB2 0.02 -0.01 0.12 -0.04 1.90 2.00 1sqtA1 ARG 114 HB3 0.02 -0.00 0.04 -0.04 1.80 1.82 1sqtA1 ARG 114 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1sqtA1 ARG 114 HG3 0.02 0.03 0.07 -0.04 1.67 1.75 1sqtA1 ARG 114 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 1sqtA1 ARG 114 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 1sqtA1 THR 115 H 0.04 0.02 -0.17 -0.55 8.28 7.62 1sqtA1 THR 115 HA 0.00 0.19 0.66 -0.75 4.39 4.49 1sqtA1 THR 115 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 1sqtA1 THR 115 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 1sqtA1 ILE 116 H 0.06 -0.02 -0.27 -0.55 8.25 7.47 1sqtA1 ILE 116 HA 0.08 0.42 0.69 -0.75 4.18 4.61 1sqtA1 ILE 116 HB 0.09 -0.04 0.12 -0.04 1.89 2.02 1sqtA1 ILE 116 HG12 0.13 -0.04 -0.05 -0.04 1.49 1.49 1sqtA1 ILE 116 HG13 0.09 -0.07 -0.60 -0.04 1.21 0.59 1sqtA1 ILE 116 HG23 0.12 -0.01 -0.24 -0.04 0.93 0.76 1sqtA1 ILE 116 HD13 0.14 0.01 -0.12 -0.04 0.88 0.87 1sqtA1 GLN 117 H 0.13 0.63 -0.08 -0.55 8.47 8.61 1sqtA1 GLN 117 HA 0.12 0.03 0.70 -0.75 4.36 4.46 1sqtA1 GLN 117 HB2 0.22 -0.07 -0.22 -0.04 2.15 2.04 1sqtA1 GLN 117 HB3 0.21 0.11 -0.08 -0.04 2.02 2.22 1sqtA1 GLN 117 HG2 0.09 0.02 -0.49 -0.04 2.40 1.98 1sqtA1 GLN 117 HG3 0.12 0.01 -0.13 -0.04 2.39 2.34 1sqtA1 GLN 117 HE21 0.06 -0.09 -0.05 -0.04 6.97 6.86 1sqtA1 GLN 117 HE22 0.07 0.40 -0.00 -0.04 7.69 8.11 1sqtA1 THR 118 H 0.12 0.06 0.05 -0.55 8.28 7.96 1sqtA1 THR 118 HA 0.16 0.22 0.63 -0.75 4.39 4.65 1sqtA1 THR 118 HB 0.06 0.20 -0.10 -0.04 4.32 4.44 1sqtA1 THR 118 HG23 0.07 -0.03 -0.27 -0.04 1.22 0.95 1sqtA1 ILE 119 H 0.04 0.63 0.33 -0.55 8.25 8.70 1sqtA1 ILE 119 HA -0.25 0.18 0.97 -0.75 4.18 4.33 1sqtA1 ILE 119 HB -0.28 0.07 -0.40 -0.04 1.89 1.24 1sqtA1 ILE 119 HG12 -0.98 -0.05 -0.09 -0.04 1.49 0.33 1sqtA1 ILE 119 HG13 -0.17 -0.00 -0.01 -0.04 1.21 0.99 1sqtA1 ILE 119 HG23 -0.95 -0.00 -0.17 -0.04 0.93 -0.23 1sqtA1 ILE 119 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 1sqtA1 CYS 120 H -0.15 0.18 0.09 -0.55 8.50 8.07 1sqtA1 CYS 120 HA -0.05 0.05 0.56 -0.75 4.58 4.39 1sqtA1 LEU 121 H -0.04 0.11 0.21 -0.55 8.37 8.11 1sqtA1 LEU 121 HA -0.03 0.13 0.80 -0.75 4.35 4.49 1sqtA1 LEU 121 HB2 -0.02 -0.04 0.18 -0.04 1.64 1.71 1sqtA1 LEU 121 HB3 -0.01 0.13 -0.01 -0.04 1.64 1.70 1sqtA1 LEU 121 HG 0.02 -0.03 -0.00 -0.04 1.64 1.59 1sqtA1 LEU 121 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1sqtA1 LEU 121 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 1sqtA1 PRO 122 HA -0.03 0.09 0.61 -0.51 4.44 4.60 1sqtA1 PRO 122 HB2 -0.02 0.13 -0.00 -0.04 2.28 2.34 1sqtA1 PRO 122 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1sqtA1 PRO 122 HG2 0.01 -0.05 -0.15 -0.04 2.03 1.80 1sqtA1 PRO 122 HG3 0.02 -0.04 0.03 -0.04 2.03 2.00 1sqtA1 PRO 122 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 1sqtA1 PRO 122 HD3 -0.02 0.31 0.06 -0.04 3.65 3.96 1sqtA1 SER 123 H -0.03 0.19 0.16 -0.55 8.46 8.23 1sqtA1 SER 123 HA -0.05 0.12 0.78 -0.75 4.49 4.59 1sqtA1 SER 123 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 1sqtA1 SER 123 HB3 -0.02 0.03 0.03 -0.04 3.93 3.93 1sqtA1 MET 124 H -0.11 0.12 0.12 -0.55 8.47 8.05 1sqtA1 MET 124 HA -0.33 0.05 0.44 -0.75 4.52 3.93 1sqtA1 MET 124 HB2 -0.21 -0.00 0.13 -0.04 2.15 2.03 1sqtA1 MET 124 HB3 -0.93 0.02 0.03 -0.04 2.03 1.11 1sqtA1 MET 124 HG2 -0.16 -0.01 0.10 -0.04 2.63 2.51 1sqtA1 MET 124 HG3 -0.14 0.01 0.06 -0.04 2.56 2.45 1sqtA1 MET 124 HE3 -0.09 -0.00 0.01 -0.04 2.10 1.98 1sqtA1 TYR 125 H -0.40 0.12 0.12 -0.55 8.29 7.58 1sqtA1 TYR 125 HA 0.01 -0.02 0.23 -0.75 4.56 4.02 1sqtA1 TYR 125 HB2 -0.00 0.14 0.10 -0.04 3.06 3.26 1sqtA1 TYR 125 HB3 0.00 -0.03 0.15 -0.04 2.98 3.06 1sqtA1 TYR 125 HD2 -0.00 0.06 -0.09 -0.04 7.15 7.07 1sqtA1 TYR 125 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1sqtA1 ASN 126 H -0.01 0.34 -0.36 -0.55 8.53 7.95 1sqtA1 ASN 126 HA 0.04 0.21 1.12 -0.75 4.76 5.38 1sqtA1 ASN 126 HB2 0.01 0.08 -0.35 -0.04 2.88 2.59 1sqtA1 ASN 126 HB3 -0.00 -0.10 0.09 -0.04 2.79 2.74 1sqtA1 ASN 126 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 1sqtA1 ASN 126 HD22 0.03 0.03 -0.14 -0.04 7.74 7.63 1sqtA1 ASP 127 H 0.03 0.21 0.05 -0.55 8.40 8.15 1sqtA1 ASP 127 HA 0.00 0.18 0.73 -0.75 4.63 4.79 1sqtA1 ASP 127 HB2 0.03 -0.03 0.03 -0.04 2.71 2.70 1sqtA1 ASP 127 HB3 0.02 0.09 0.10 -0.04 2.70 2.87 1sqtA1 PRO 128 HA -0.02 0.05 0.64 -0.51 4.44 4.59 1sqtA1 PRO 128 HB2 -0.03 0.07 0.04 -0.04 2.28 2.32 1sqtA1 PRO 128 HB3 -0.03 0.04 0.08 -0.04 2.02 2.06 1sqtA1 PRO 128 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.97 1sqtA1 PRO 128 HG3 -0.03 0.03 -0.02 -0.04 2.03 1.96 1sqtA1 PRO 128 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1sqtA1 PRO 128 HD3 -0.02 0.16 0.03 -0.04 3.65 3.78 1sqtA1 GLN 129 H -0.05 0.07 0.13 -0.55 8.47 8.08 1sqtA1 GLN 129 HA -0.01 0.06 0.46 -0.75 4.36 4.11 1sqtA1 GLN 129 HB2 -0.26 0.04 0.10 -0.04 2.15 1.99 1sqtA1 GLN 129 HB3 -0.10 0.01 0.12 -0.04 2.02 2.01 1sqtA1 GLN 129 HG2 -0.09 -0.11 0.13 -0.04 2.40 2.28 1sqtA1 GLN 129 HG3 -0.19 0.14 -0.09 -0.04 2.39 2.20 1sqtA1 GLN 129 HE21 -0.11 -0.01 0.01 -0.04 6.97 6.82 1sqtA1 GLN 129 HE22 -0.15 0.03 -0.02 -0.04 7.69 7.51 1sqtA1 PHE 130 H 0.12 0.04 0.11 -0.55 8.34 8.06 1sqtA1 PHE 130 HA -0.01 0.07 0.37 -0.75 4.62 4.30 1sqtA1 PHE 130 HB2 -0.01 0.01 -0.02 -0.04 3.15 3.08 1sqtA1 PHE 130 HB3 0.00 -0.05 0.04 -0.04 3.06 3.01 1sqtA1 PHE 130 HD2 -0.01 0.06 -0.10 -0.04 7.28 7.19 1sqtA1 PHE 130 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.33 1sqtA1 PHE 130 HZ -0.01 0.03 -0.01 -0.04 7.32 7.29 1sqtA1 GLY 131 H 0.15 0.66 0.24 -0.55 8.43 8.93 1sqtA1 GLY 131 HA2 0.08 0.02 0.32 -0.51 4.01 3.92 1sqtA1 GLY 131 HA3 -0.03 0.10 0.54 -0.51 4.01 4.12 1sqtA1 THR 132 H -0.04 0.33 -0.28 -0.55 8.28 7.75 1sqtA1 THR 132 HA -0.05 0.01 0.47 -0.75 4.39 4.07 1sqtA1 THR 132 HB -0.03 -0.06 0.04 -0.04 4.32 4.23 1sqtA1 THR 132 HG23 -0.04 0.04 0.00 -0.04 1.22 1.18 1sqtA1 SER 133 H -0.04 0.10 0.25 -0.55 8.46 8.23 1sqtA1 SER 133 HA -0.04 0.26 0.95 -0.75 4.49 4.90 1sqtA1 SER 133 HB2 -0.03 -0.06 0.19 -0.04 3.95 4.01 1sqtA1 SER 133 HB3 -0.03 0.03 0.00 -0.04 3.93 3.89 1sqtA1 CYS 134 H -0.05 0.77 0.42 -0.55 8.50 9.09 1sqtA1 CYS 134 HA -0.03 0.12 0.83 -0.75 4.58 4.73 1sqtA1 CYS 134 HB2 -0.10 -0.06 -0.09 -0.04 2.97 2.68 1sqtA1 CYS 134 HB3 -0.08 0.11 -0.12 -0.04 2.97 2.84 1sqtA1 GLU 135 H -0.00 0.52 0.34 -0.55 8.60 8.90 1sqtA1 GLU 135 HA -0.01 0.23 1.44 -0.75 4.29 5.19 1sqtA1 GLU 135 HB2 0.02 0.11 0.14 -0.04 2.09 2.33 1sqtA1 GLU 135 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 1sqtA1 GLU 135 HG2 0.08 -0.01 0.10 -0.04 2.34 2.47 1sqtA1 GLU 135 HG3 0.13 -0.06 -0.05 -0.04 2.34 2.32 1sqtA1 ILE 136 H -0.01 0.50 0.31 -0.55 8.25 8.51 1sqtA1 ILE 136 HA 0.07 0.40 0.86 -0.75 4.18 4.75 1sqtA1 ILE 136 HB 0.09 0.05 -0.03 -0.04 1.89 1.95 1sqtA1 ILE 136 HG12 0.01 -0.02 -0.16 -0.04 1.49 1.27 1sqtA1 ILE 136 HG13 -0.00 0.02 -0.20 -0.04 1.21 0.99 1sqtA1 ILE 136 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.68 1sqtA1 ILE 136 HD13 0.08 -0.01 -0.30 -0.04 0.88 0.61 1sqtA1 THR 137 H 0.05 0.35 0.24 -0.55 8.28 8.36 1sqtA1 THR 137 HA -0.18 0.29 1.23 -0.75 4.39 4.97 1sqtA1 THR 137 HB -0.57 -0.03 -0.06 -0.04 4.32 3.61 1sqtA1 THR 137 HG23 -0.46 -0.00 0.06 -0.04 1.22 0.78 1sqtA1 GLY 138 H -0.38 0.58 0.29 -0.55 8.43 8.38 1sqtA1 GLY 138 HA2 -0.28 0.07 0.47 -0.51 4.01 3.76 1sqtA1 GLY 138 HA3 -0.07 0.00 0.40 -0.51 4.01 3.83 1sqtA1 PHE 139 H 0.13 0.20 0.05 -0.55 8.34 8.16 1sqtA1 PHE 139 HA -0.15 0.19 0.70 -0.75 4.62 4.60 1sqtA1 PHE 139 HB2 -0.61 -0.00 -0.02 -0.04 3.15 2.48 1sqtA1 PHE 139 HB3 -0.40 0.04 0.06 -0.04 3.06 2.71 1sqtA1 PHE 139 HD2 -0.01 0.11 -0.20 -0.04 7.28 7.15 1sqtA1 PHE 139 HE2 0.14 0.03 -0.26 -0.04 7.38 7.24 1sqtA1 PHE 139 HZ 0.04 -0.13 -0.62 -0.04 7.32 6.57 1sqtA1 GLY 140 H -0.11 -0.08 -0.40 -0.55 8.43 7.29 1sqtA1 GLY 140 HA2 -0.87 0.02 0.38 -0.51 4.01 3.03 1sqtA1 GLY 140 HA3 -0.23 -0.09 0.03 -0.51 4.01 3.20 1sqtA1 LYS 141 H -0.20 0.41 0.07 -0.55 8.42 8.15 1sqtA1 LYS 141 HA 0.07 0.05 0.27 -0.75 4.32 3.96 1sqtA1 LYS 141 HB2 0.05 -0.14 -0.11 -0.04 1.87 1.62 1sqtA1 LYS 141 HB3 0.08 0.00 -0.06 -0.04 1.79 1.77 1sqtA1 LYS 141 HG2 0.28 0.08 -0.19 -0.04 1.46 1.58 1sqtA1 LYS 141 HG3 0.27 0.05 -0.02 -0.04 1.46 1.72 1sqtA1 LYS 141 HD2 0.11 -0.22 -0.02 -0.04 1.69 1.52 1sqtA1 LYS 141 HD3 0.11 0.15 -0.01 -0.04 1.68 1.89 1sqtA1 LYS 141 HE2 0.23 0.05 -0.13 -0.04 2.99 3.10 1sqtA1 LYS 141 HE3 0.24 -0.13 -0.04 -0.04 2.99 3.02 1sqtA1 GLU 142 H 0.04 0.05 0.15 -0.55 8.60 8.30 1sqtA1 GLU 142 HA -0.04 0.62 0.51 -0.75 4.29 4.63 1sqtA1 GLU 142 HB2 0.02 -0.11 0.08 -0.04 2.09 2.04 1sqtA1 GLU 142 HB3 -0.02 -0.09 0.10 -0.04 1.99 1.95 1sqtA1 GLU 142 HG2 -0.06 0.28 0.02 -0.04 2.34 2.54 1sqtA1 GLU 142 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1sqtA1 ASN 143 H 0.04 0.22 -0.02 -0.55 8.53 8.21 1sqtA1 ASN 143 HA 0.02 0.24 0.77 -0.75 4.76 5.04 1sqtA1 ASN 143 HB2 0.04 -0.09 -0.03 -0.04 2.88 2.76 1sqtA1 ASN 143 HB3 0.04 -0.13 -0.02 -0.04 2.79 2.63 1sqtA1 ASN 143 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1sqtA1 ASN 143 HD22 0.02 -0.01 0.13 -0.04 7.74 7.84 1sqtA1 SER 144 H 0.04 0.21 0.09 -0.55 8.46 8.25 1sqtA1 SER 144 HA 0.06 0.09 0.29 -0.75 4.49 4.17 1sqtA1 SER 144 HB2 0.04 -0.02 0.08 -0.04 3.95 4.01 1sqtA1 SER 144 HB3 0.04 0.02 0.03 -0.04 3.93 3.99 1sqtA1 THR 145 H 0.05 -0.00 -0.21 -0.55 8.28 7.57 1sqtA1 THR 145 HA 0.07 0.22 0.67 -0.75 4.39 4.59 1sqtA1 THR 145 HB 0.06 0.01 0.08 -0.04 4.32 4.43 1sqtA1 THR 145 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.19 1sqtA1 ASP 146 H 0.07 0.19 -0.36 -0.55 8.40 7.75 1sqtA1 ASP 146 HA 0.10 -0.01 0.61 -0.75 4.63 4.57 1sqtA1 ASP 146 HB2 0.07 0.11 0.10 -0.04 2.71 2.96 1sqtA1 ASP 146 HB3 0.02 0.10 0.05 -0.04 2.70 2.83 1sqtA1 TYR 147 H 0.08 0.01 0.20 -0.55 8.29 8.02 1sqtA1 TYR 147 HA 0.05 0.25 0.83 -0.75 4.56 4.93 1sqtA1 TYR 147 HB2 0.00 0.00 0.11 -0.04 3.06 3.14 1sqtA1 TYR 147 HB3 0.02 0.05 0.05 -0.04 2.98 3.06 1sqtA1 TYR 147 HD2 0.00 0.03 0.00 -0.04 7.15 7.15 1sqtA1 TYR 147 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 1sqtA1 LEU 148 H -0.49 -0.07 0.11 -0.55 8.37 7.38 1sqtA1 LEU 148 HA -0.23 0.14 0.67 -0.75 4.35 4.18 1sqtA1 LEU 148 HB2 -0.30 -0.07 0.04 -0.04 1.64 1.27 1sqtA1 LEU 148 HB3 -0.16 0.13 0.03 -0.04 1.64 1.60 1sqtA1 LEU 148 HG -1.31 -0.09 -0.00 -0.04 1.64 0.20 1sqtA1 LEU 148 HD13 -0.18 0.00 0.00 -0.04 0.93 0.71 1sqtA1 LEU 148 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.70 1sqtA1 TYR 149 H -0.03 0.09 0.13 -0.55 8.29 7.93 1sqtA1 TYR 149 HA 0.01 0.15 0.57 -0.75 4.56 4.54 1sqtA1 TYR 149 HB2 -0.02 -0.15 0.06 -0.04 3.06 2.90 1sqtA1 TYR 149 HB3 0.02 0.47 0.11 -0.04 2.98 3.55 1sqtA1 TYR 149 HD2 0.02 -0.00 -0.28 -0.04 7.15 6.85 1sqtA1 TYR 149 HE2 0.20 0.02 -0.14 -0.04 6.85 6.89 1sqtA1 PRO 150 HA 0.12 -0.07 0.67 -0.51 4.44 4.64 1sqtA1 PRO 150 HB2 0.31 0.09 0.06 -0.04 2.28 2.69 1sqtA1 PRO 150 HB3 0.20 -0.04 0.10 -0.04 2.02 2.24 1sqtA1 PRO 150 HG2 0.14 -0.01 -0.01 -0.04 2.03 2.10 1sqtA1 PRO 150 HG3 0.05 0.16 -0.03 -0.04 2.03 2.17 1sqtA1 PRO 150 HD2 0.07 0.35 -0.08 -0.04 3.68 3.98 1sqtA1 PRO 150 HD3 0.09 -0.05 0.04 -0.04 3.65 3.69 1sqtA1 GLU 151 H 0.06 0.10 0.18 -0.55 8.60 8.39 1sqtA1 GLU 151 HA 0.03 0.03 0.67 -0.75 4.29 4.27 1sqtA1 GLU 151 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 1sqtA1 GLU 151 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 1sqtA1 GLU 151 HG2 -0.03 0.04 -0.00 -0.04 2.34 2.31 1sqtA1 GLU 151 HG3 -0.01 -0.02 -0.13 -0.04 2.34 2.14 1sqtA1 GLN 152 H 0.06 0.07 -0.02 -0.55 8.47 8.04 1sqtA1 GLN 152 HA 0.16 0.18 1.13 -0.75 4.36 5.08 1sqtA1 GLN 152 HB2 -0.17 -0.11 0.05 -0.04 2.15 1.87 1sqtA1 GLN 152 HB3 -0.33 -0.01 0.11 -0.04 2.02 1.74 1sqtA1 GLN 152 HG2 0.04 0.29 0.04 -0.04 2.40 2.73 1sqtA1 GLN 152 HG3 -0.02 -0.03 0.15 -0.04 2.39 2.45 1sqtA1 GLN 152 HE21 -0.04 -0.10 -0.06 -0.04 6.97 6.73 1sqtA1 GLN 152 HE22 -0.00 0.40 0.04 -0.04 7.69 8.09 1sqtA1 LEU 153 H 0.02 0.45 0.24 -0.55 8.37 8.53 1sqtA1 LEU 153 HA -0.87 0.07 0.27 -0.75 4.35 3.06 1sqtA1 LEU 153 HB2 -0.57 0.01 0.02 -0.04 1.64 1.06 1sqtA1 LEU 153 HB3 -0.24 -0.04 -0.02 -0.04 1.64 1.30 1sqtA1 LEU 153 HG -0.48 0.07 -0.20 -0.04 1.64 0.99 1sqtA1 LEU 153 HD13 -1.27 0.02 -0.13 -0.04 0.93 -0.49 1sqtA1 LEU 153 HD23 -0.34 -0.02 -0.19 -0.04 0.89 0.30 1sqtA1 LYS 154 H -0.39 0.42 0.33 -0.55 8.42 8.23 1sqtA1 LYS 154 HA -0.13 0.15 1.13 -0.75 4.32 4.71 1sqtA1 LYS 154 HB2 -0.20 0.06 0.04 -0.04 1.87 1.73 1sqtA1 LYS 154 HB3 -0.23 0.02 0.06 -0.04 1.79 1.59 1sqtA1 LYS 154 HG2 -0.41 -0.10 -0.12 -0.04 1.46 0.80 1sqtA1 LYS 154 HG3 -0.05 0.07 -0.08 -0.04 1.46 1.36 1sqtA1 LYS 154 HD2 -0.34 -0.17 -0.05 -0.04 1.69 1.09 1sqtA1 LYS 154 HD3 -0.17 0.22 -0.05 -0.04 1.68 1.63 1sqtA1 LYS 154 HE2 -0.28 0.06 -0.13 -0.04 2.99 2.60 1sqtA1 LYS 154 HE3 -0.67 -0.21 -0.29 -0.04 2.99 1.78 1sqtA1 MET 155 H -0.16 0.60 0.37 -0.55 8.47 8.73 1sqtA1 MET 155 HA -0.14 0.23 0.85 -0.75 4.52 4.71 1sqtA1 MET 155 HB2 -0.08 0.05 0.15 -0.04 2.15 2.23 1sqtA1 MET 155 HB3 -0.15 -0.02 -0.15 -0.04 2.03 1.67 1sqtA1 MET 155 HG2 -0.08 -0.04 -0.13 -0.04 2.63 2.35 1sqtA1 MET 155 HG3 -0.09 0.07 -0.12 -0.04 2.56 2.38 1sqtA1 MET 155 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.94 1sqtA1 THR 156 H -0.06 0.50 0.36 -0.55 8.28 8.53 1sqtA1 THR 156 HA -0.06 0.06 0.47 -0.75 4.39 4.10 1sqtA1 THR 156 HB -0.07 0.18 -0.27 -0.04 4.32 4.12 1sqtA1 THR 156 HG23 -0.03 -0.01 -0.34 -0.04 1.22 0.80 1sqtA1 VAL 157 H -0.04 0.20 0.19 -0.55 8.24 8.03 1sqtA1 VAL 157 HA -0.03 0.29 1.11 -0.75 4.13 4.75 1sqtA1 VAL 157 HB -0.03 -0.06 0.09 -0.04 2.12 2.07 1sqtA1 VAL 157 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.81 1sqtA1 VAL 157 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 1sqtA1 VAL 158 H -0.05 0.66 0.30 -0.55 8.24 8.60 1sqtA1 VAL 158 HA -0.06 0.11 0.55 -0.75 4.13 3.97 1sqtA1 VAL 158 HB -0.04 -0.02 -0.18 -0.04 2.12 1.84 1sqtA1 VAL 158 HG13 -0.00 -0.02 -0.38 -0.04 0.97 0.52 1sqtA1 VAL 158 HG23 -0.06 -0.00 -0.28 -0.04 0.95 0.57 1sqtA1 LYS 159 H -0.07 0.63 0.29 -0.55 8.42 8.72 1sqtA1 LYS 159 HA -0.04 0.35 1.15 -0.75 4.32 5.02 1sqtA1 LYS 159 HB2 -0.05 -0.05 0.05 -0.04 1.87 1.78 1sqtA1 LYS 159 HB3 -0.02 0.07 -0.10 -0.04 1.79 1.70 1sqtA1 LYS 159 HG2 -0.06 -0.13 -0.36 -0.04 1.46 0.87 1sqtA1 LYS 159 HG3 -0.08 -0.03 0.07 -0.04 1.46 1.38 1sqtA1 LYS 159 HD2 -0.04 0.16 -0.12 -0.04 1.69 1.66 1sqtA1 LYS 159 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.49 1sqtA1 LYS 159 HE2 -0.06 -0.07 0.03 -0.04 2.99 2.85 1sqtA1 LYS 159 HE3 -0.02 0.06 0.04 -0.04 2.99 3.02 1sqtA1 LEU 160 H -0.02 0.62 0.19 -0.55 8.37 8.62 1sqtA1 LEU 160 HA -0.00 0.15 0.60 -0.75 4.35 4.35 1sqtA1 LEU 160 HB2 0.03 -0.13 0.13 -0.04 1.64 1.64 1sqtA1 LEU 160 HB3 0.05 0.05 -0.05 -0.04 1.64 1.64 1sqtA1 LEU 160 HG -0.04 0.10 -0.05 -0.04 1.64 1.62 1sqtA1 LEU 160 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.73 1sqtA1 LEU 160 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.60 1sqtA1 ILE 161 H 0.05 0.75 0.29 -0.55 8.25 8.80 1sqtA1 ILE 161 HA 0.01 0.02 0.78 -0.75 4.18 4.23 1sqtA1 ILE 161 HB 0.07 -0.01 -0.13 -0.04 1.89 1.78 1sqtA1 ILE 161 HG12 0.00 0.01 -0.13 -0.04 1.49 1.33 1sqtA1 ILE 161 HG13 0.02 0.11 -0.35 -0.04 1.21 0.95 1sqtA1 ILE 161 HG23 -0.04 0.03 -0.15 -0.04 0.93 0.73 1sqtA1 ILE 161 HD13 0.10 -0.01 -0.18 -0.04 0.88 0.76 1sqtA1 SER 162 H -0.23 0.10 0.15 -0.55 8.46 7.94 1sqtA1 SER 162 HA 0.06 0.13 0.39 -0.75 4.49 4.31 1sqtA1 SER 162 HB2 -0.09 0.00 0.15 -0.04 3.95 3.97 1sqtA1 SER 162 HB3 -0.54 0.09 0.16 -0.04 3.93 3.60 1sqtA1 HIS 163 H 0.14 0.17 0.19 -0.55 8.41 8.37 1sqtA1 HIS 163 HA 0.02 0.16 0.46 -0.75 4.63 4.52 1sqtA1 HIS 163 HB2 0.03 0.08 0.15 -0.04 3.26 3.49 1sqtA1 HIS 163 HB3 0.01 -0.06 0.13 -0.04 3.20 3.24 1sqtA1 HIS 163 HD2 0.06 0.05 -0.19 -0.04 6.97 6.85 1sqtA1 HIS 163 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.70 1sqtA1 ARG 164 H -0.01 0.07 -0.06 -0.55 8.46 7.91 1sqtA1 ARG 164 HA -0.20 0.17 0.29 -0.75 4.34 3.85 1sqtA1 ARG 164 HB2 -0.07 0.08 0.05 -0.04 1.90 1.92 1sqtA1 ARG 164 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.80 1sqtA1 ARG 164 HG2 -0.10 -0.05 -0.01 -0.04 1.67 1.47 1sqtA1 ARG 164 HG3 -0.13 0.06 -0.35 -0.04 1.67 1.21 1sqtA1 ARG 164 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.14 1sqtA1 ARG 164 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.07 1sqtA1 GLU 165 H -0.18 -0.01 -0.29 -0.55 8.60 7.57 1sqtA1 GLU 165 HA -0.24 0.12 0.67 -0.75 4.29 4.09 1sqtA1 GLU 165 HB2 -0.29 -0.04 0.07 -0.04 2.09 1.79 1sqtA1 GLU 165 HB3 -0.25 0.02 0.04 -0.04 1.99 1.75 1sqtA1 GLU 165 HG2 -0.63 0.06 -0.30 -0.04 2.34 1.43 1sqtA1 GLU 165 HG3 -0.46 0.01 0.03 -0.04 2.34 1.87 1sqtA1 CYS 166 H -0.11 0.47 -0.18 -0.55 8.50 8.14 1sqtA1 CYS 166 HA -0.05 0.07 0.52 -0.75 4.58 4.36 1sqtA1 CYS 166 HB2 0.06 0.12 0.04 -0.04 2.97 3.14 1sqtA1 CYS 166 HB3 0.11 0.06 -0.07 -0.04 2.97 3.03 1sqtA1 GLN 167 H -0.13 0.45 -0.22 -0.55 8.47 8.02 1sqtA1 GLN 167 HA 0.05 0.21 0.81 -0.75 4.36 4.67 1sqtA1 GLN 167 HB2 -0.20 -0.01 0.02 -0.04 2.15 1.92 1sqtA1 GLN 167 HB3 -0.08 -0.13 0.05 -0.04 2.02 1.81 1sqtA1 GLN 167 HG2 -0.12 0.17 0.01 -0.04 2.40 2.43 1sqtA1 GLN 167 HG3 -0.79 0.00 -0.07 -0.04 2.39 1.50 1sqtA1 GLN 167 HE21 0.12 -0.15 0.04 -0.04 6.97 6.94 1sqtA1 GLN 167 HE22 0.13 0.58 0.13 -0.04 7.69 8.48 1sqtA1 GLN 168 H -0.06 0.32 -0.44 -0.55 8.47 7.75 1sqtA1 GLN 168 HA -0.01 0.09 0.40 -0.75 4.36 4.09 1sqtA1 GLN 168 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1sqtA1 GLN 168 HB3 0.06 -0.06 0.10 -0.04 2.02 2.08 1sqtA1 GLN 168 HG2 -0.17 0.15 0.23 -0.04 2.40 2.57 1sqtA1 GLN 168 HG3 -0.14 -0.07 0.10 -0.04 2.39 2.25 1sqtA1 GLN 168 HE21 -0.06 -0.09 -0.03 -0.04 6.97 6.75 1sqtA1 GLN 168 HE22 -0.10 0.49 0.03 -0.04 7.69 8.06 1sqtA1 PRO 169 HA -0.01 0.08 0.41 -0.51 4.44 4.42 1sqtA1 PRO 169 HB2 -0.16 0.06 0.00 -0.04 2.28 2.14 1sqtA1 PRO 169 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 1sqtA1 PRO 169 HG2 0.04 -0.01 0.11 -0.04 2.03 2.12 1sqtA1 PRO 169 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1sqtA1 PRO 169 HD2 0.03 0.07 0.25 -0.04 3.68 3.99 1sqtA1 PRO 169 HD3 0.00 0.16 0.20 -0.04 3.65 3.98 1sqtA1 HIS 170 H 0.15 0.04 -0.18 -0.55 8.41 7.87 1sqtA1 HIS 170 HA -0.04 0.16 0.63 -0.75 4.63 4.62 1sqtA1 HIS 170 HB2 0.06 -0.06 -0.03 -0.04 3.26 3.18 1sqtA1 HIS 170 HB3 -0.13 0.06 0.06 -0.04 3.20 3.15 1sqtA1 HIS 170 HD2 -0.07 0.04 0.01 -0.04 6.97 6.91 1sqtA1 HIS 170 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 1sqtA1 TYR 171 H 0.25 0.05 -0.45 -0.55 8.29 7.59 1sqtA1 TYR 171 HA -0.30 0.51 0.80 -0.75 4.56 4.81 1sqtA1 TYR 171 HB2 -0.04 -0.05 0.14 -0.04 3.06 3.07 1sqtA1 TYR 171 HB3 -0.12 0.05 0.31 -0.04 2.98 3.19 1sqtA1 TYR 171 HD2 -0.02 -0.11 -0.08 -0.04 7.15 6.91 1sqtA1 TYR 171 HE2 0.17 -0.07 -0.08 -0.04 6.85 6.82 1sqtA1 TYR 172 H 0.18 0.63 0.28 -0.55 8.29 8.84 1sqtA1 TYR 172 HA 0.13 0.31 1.14 -0.75 4.56 5.39 1sqtA1 TYR 172 HB2 0.19 0.10 0.03 -0.04 3.06 3.34 1sqtA1 TYR 172 HB3 0.33 -0.18 0.05 -0.04 2.98 3.14 1sqtA1 TYR 172 HD2 0.13 0.00 -0.06 -0.04 7.15 7.18 1sqtA1 TYR 172 HE2 0.00 -0.00 -0.11 -0.04 6.85 6.70 1sqtA1 GLY 173 H 0.12 0.38 -0.20 -0.55 8.43 8.19 1sqtA1 GLY 173 HA2 0.05 0.31 0.13 -0.51 4.01 3.99 1sqtA1 GLY 173 HA3 0.07 -0.05 0.33 -0.51 4.01 3.85 1sqtA1 SER 174 H 0.05 0.10 0.16 -0.55 8.46 8.23 1sqtA1 SER 174 HA 0.07 0.20 0.60 -0.75 4.49 4.60 1sqtA1 SER 174 HB2 0.04 -0.02 0.10 -0.04 3.95 4.03 1sqtA1 SER 174 HB3 0.05 -0.00 0.14 -0.04 3.93 4.07 1sqtA1 GLU 175 H 0.13 0.36 -0.29 -0.55 8.60 8.25 1sqtA1 GLU 175 HA 0.06 0.02 0.44 -0.75 4.29 4.05 1sqtA1 GLU 175 HB2 0.20 0.22 0.04 -0.04 2.09 2.51 1sqtA1 GLU 175 HB3 -0.06 -0.17 0.02 -0.04 1.99 1.74 1sqtA1 GLU 175 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 1sqtA1 GLU 175 HG3 0.06 -0.01 0.04 -0.04 2.34 2.39 1sqtA1 VAL 176 H 0.24 0.35 -0.32 -0.55 8.24 7.96 1sqtA1 VAL 176 HA 0.37 -0.02 0.64 -0.75 4.13 4.37 1sqtA1 VAL 176 HB 0.38 -0.01 -0.12 -0.04 2.12 2.33 1sqtA1 VAL 176 HG13 0.24 0.06 -0.22 -0.04 0.97 1.00 1sqtA1 VAL 176 HG23 0.19 0.00 -0.13 -0.04 0.95 0.97 1sqtA1 THR 177 H 0.22 0.08 0.08 -0.55 8.28 8.12 1sqtA1 THR 177 HA 0.24 0.28 0.86 -0.75 4.39 5.02 1sqtA1 THR 177 HB 0.05 -0.08 0.14 -0.04 4.32 4.39 1sqtA1 THR 177 HG23 0.15 0.07 -0.15 -0.04 1.22 1.24 1sqtA1 THR 178 H -0.09 0.18 0.16 -0.55 8.28 7.97 1sqtA1 THR 178 HA -0.48 0.12 0.38 -0.75 4.39 3.65 1sqtA1 THR 178 HB -0.14 0.02 0.11 -0.04 4.32 4.27 1sqtA1 THR 178 HG23 -0.27 0.00 0.07 -0.04 1.22 0.99 1sqtA1 LYS 179 H -0.07 0.00 -0.30 -0.55 8.42 7.49 1sqtA1 LYS 179 HA -0.15 0.22 0.93 -0.75 4.32 4.56 1sqtA1 LYS 179 HB2 -0.08 -0.02 0.07 -0.04 1.87 1.80 1sqtA1 LYS 179 HB3 -0.11 -0.03 0.19 -0.04 1.79 1.80 1sqtA1 LYS 179 HG2 -1.40 0.04 0.05 -0.04 1.46 0.10 1sqtA1 LYS 179 HG3 -0.43 -0.04 -0.08 -0.04 1.46 0.86 1sqtA1 LYS 179 HD2 -0.48 0.04 -0.00 -0.04 1.69 1.21 1sqtA1 LYS 179 HD3 -0.20 -0.01 0.01 -0.04 1.68 1.44 1sqtA1 LYS 179 HE2 -0.09 -0.07 0.04 -0.04 2.99 2.83 1sqtA1 LYS 179 HE3 -0.67 0.03 0.00 -0.04 2.99 2.31 1sqtA1 MET 180 H 0.02 0.51 -0.29 -0.55 8.47 8.16 1sqtA1 MET 180 HA 0.12 0.16 0.98 -0.75 4.52 5.02 1sqtA1 MET 180 HB2 0.14 0.06 0.02 -0.04 2.15 2.33 1sqtA1 MET 180 HB3 0.09 0.01 0.00 -0.04 2.03 2.09 1sqtA1 MET 180 HG2 0.21 0.05 -0.10 -0.04 2.63 2.75 1sqtA1 MET 180 HG3 0.15 -0.17 -0.26 -0.04 2.56 2.24 1sqtA1 MET 180 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.08 1sqtA1 LEU 181 H 0.10 0.73 0.31 -0.55 8.37 8.96 1sqtA1 LEU 181 HA 0.08 0.18 0.97 -0.75 4.35 4.82 1sqtA1 LEU 181 HB2 0.12 -0.03 -0.02 -0.04 1.64 1.67 1sqtA1 LEU 181 HB3 0.06 0.07 -0.18 -0.04 1.64 1.54 1sqtA1 LEU 181 HG 0.07 -0.05 -0.17 -0.04 1.64 1.45 1sqtA1 LEU 181 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 1sqtA1 LEU 181 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 1sqtA1 CYS 182 H 0.09 0.21 0.15 -0.55 8.50 8.41 1sqtA1 CYS 182 HA 0.12 0.35 1.00 -0.75 4.58 5.29 1sqtA1 CYS 182 HB2 0.10 -0.00 0.07 -0.04 2.97 3.09 1sqtA1 CYS 182 HB3 0.15 0.03 0.03 -0.04 2.97 3.13 1sqtA1 ALA 183 H 0.20 0.66 0.28 -0.55 8.40 9.00 1sqtA1 ALA 183 HA 0.03 0.18 0.51 -0.75 4.34 4.31 1sqtA1 ALA 183 HB3 -0.12 -0.01 -0.22 -0.04 1.41 1.01 1sqtA1 ALA 184 H -0.02 0.63 0.27 -0.55 8.40 8.72 1sqtA1 ALA 184 HA 0.02 0.07 0.47 -0.75 4.34 4.15 1sqtA1 ALA 184 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1sqtA1 ASP 185 H -0.13 0.28 0.24 -0.55 8.40 8.24 1sqtA1 ASP 185 HA -0.17 0.17 0.78 -0.75 4.63 4.65 1sqtA1 ASP 185 HB2 -0.07 0.24 0.22 -0.04 2.71 3.06 1sqtA1 ASP 185 HB3 -0.12 -0.09 0.25 -0.04 2.70 2.69 1sqtA1 PRO 186 HA -0.64 0.10 0.45 -0.51 4.44 3.85 1sqtA1 PRO 186 HB2 -0.17 0.01 0.05 -0.04 2.28 2.13 1sqtA1 PRO 186 HB3 -0.17 0.05 0.08 -0.04 2.02 1.94 1sqtA1 PRO 186 HG2 -0.12 0.07 0.08 -0.04 2.03 2.02 1sqtA1 PRO 186 HG3 -0.17 0.06 0.06 -0.04 2.03 1.94 1sqtA1 PRO 186 HD2 -0.16 0.08 0.24 -0.04 3.68 3.80 1sqtA1 PRO 186 HD3 -0.18 0.24 0.33 -0.04 3.65 4.00 1sqtA1 GLN 187 H -0.25 0.06 -0.21 -0.55 8.47 7.53 1sqtA1 GLN 187 HA -0.10 0.25 0.88 -0.75 4.36 4.64 1sqtA1 GLN 187 HB2 -0.07 -0.07 0.04 -0.04 2.15 2.00 1sqtA1 GLN 187 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1sqtA1 GLN 187 HG2 -0.07 -0.05 -0.06 -0.04 2.40 2.17 1sqtA1 GLN 187 HG3 -0.03 0.02 0.01 -0.04 2.39 2.34 1sqtA1 GLN 187 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1sqtA1 GLN 187 HE22 -0.04 -0.04 -0.12 -0.04 7.69 7.44 1sqtA1 TRP 188 H -0.51 0.35 -0.41 -0.55 7.97 6.86 1sqtA1 TRP 188 HA -0.01 -0.00 0.22 -0.75 4.62 4.08 1sqtA1 TRP 188 HB2 -0.02 0.13 -0.14 -0.04 3.23 3.15 1sqtA1 TRP 188 HB3 -0.02 0.05 -0.22 -0.04 3.23 3.00 1sqtA1 TRP 188 HD1 -0.02 0.04 -0.20 -0.04 7.22 7.00 1sqtA1 TRP 188 HE1 -0.02 0.02 0.01 -0.04 10.20 10.17 1sqtA1 TRP 188 HE3 -0.02 0.02 -0.20 -0.04 7.59 7.35 1sqtA1 TRP 188 HZ2 0.04 0.05 -0.00 -0.04 7.44 7.49 1sqtA1 TRP 188 HZ3 -0.03 0.03 -0.30 -0.04 7.13 6.78 1sqtA1 TRP 188 HH2 0.04 0.05 -0.15 -0.04 7.19 7.09 1sqtA1 LYS 189 H 0.01 -0.11 -0.22 -0.55 8.42 7.55 1sqtA1 LYS 189 HA 0.07 0.35 1.01 -0.75 4.32 5.00 1sqtA1 LYS 189 HB2 -0.00 -0.07 -0.05 -0.04 1.87 1.70 1sqtA1 LYS 189 HB3 0.01 0.01 0.12 -0.04 1.79 1.90 1sqtA1 LYS 189 HG2 0.01 -0.10 -0.08 -0.04 1.46 1.25 1sqtA1 LYS 189 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.40 1sqtA1 LYS 189 HD2 0.08 0.33 -0.18 -0.04 1.69 1.87 1sqtA1 LYS 189 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 1sqtA1 LYS 189 HE2 0.03 -0.06 0.04 -0.04 2.99 2.95 1sqtA1 LYS 189 HE3 0.06 0.14 0.01 -0.04 2.99 3.16 1sqtA1 THR 190 H 0.02 0.00 0.07 -0.55 8.28 7.82 1sqtA1 THR 190 HA 0.01 0.36 0.59 -0.75 4.39 4.60 1sqtA1 THR 190 HB -0.02 -0.03 -0.19 -0.04 4.32 4.03 1sqtA1 THR 190 HG23 -0.04 -0.05 -0.00 -0.04 1.22 1.09 1sqtA1 ASP 191 H 0.01 0.54 0.17 -0.55 8.40 8.57 1sqtA1 ASP 191 HA 0.06 -0.04 0.38 -0.75 4.63 4.27 1sqtA1 ASP 191 HB2 0.09 0.08 -0.47 -0.04 2.71 2.37 1sqtA1 ASP 191 HB3 0.06 0.06 -0.16 -0.04 2.70 2.62 1sqtA1 SER 192 H 0.08 0.05 0.04 -0.55 8.46 8.09 1sqtA1 SER 192 HA 0.01 0.19 0.55 -0.75 4.49 4.50 1sqtA1 SER 192 HB2 0.01 0.03 -0.07 -0.04 3.95 3.89 1sqtA1 SER 192 HB3 0.08 0.04 -0.02 -0.04 3.93 3.99 1sqtA1 CYS 193 H -0.01 0.27 0.04 -0.55 8.50 8.26 1sqtA1 CYS 193 HA 0.02 0.13 0.36 -0.75 4.58 4.33 1sqtA1 CYS 193 HB2 0.01 0.05 -0.48 -0.04 2.97 2.51 1sqtA1 CYS 193 HB3 -0.01 0.21 -0.20 -0.04 2.97 2.93 1sqtA1 GLN 194 H 0.05 0.16 0.02 -0.55 8.47 8.16 1sqtA1 GLN 194 HA 0.07 -0.01 0.51 -0.75 4.36 4.17 1sqtA1 GLN 194 HB2 0.09 0.02 0.12 -0.04 2.15 2.34 1sqtA1 GLN 194 HB3 0.13 0.04 0.10 -0.04 2.02 2.24 1sqtA1 GLN 194 HG2 0.29 0.05 -0.18 -0.04 2.40 2.51 1sqtA1 GLN 194 HG3 0.16 -0.03 0.03 -0.04 2.39 2.51 1sqtA1 GLN 194 HE21 0.11 0.00 0.00 -0.04 6.97 7.04 1sqtA1 GLN 194 HE22 0.14 0.01 -0.00 -0.04 7.69 7.80 1sqtA1 GLY 195 H 0.09 0.11 0.18 -0.55 8.43 8.26 1sqtA1 GLY 195 HA2 0.16 0.19 0.33 -0.51 4.01 4.18 1sqtA1 GLY 195 HA3 -0.52 0.18 0.74 -0.51 4.01 3.90 1sqtA1 ASP 196 H -0.02 0.52 -0.17 -0.55 8.40 8.19 1sqtA1 ASP 196 HA 0.11 0.07 0.71 -0.75 4.63 4.77 1sqtA1 ASP 196 HB2 0.01 0.10 0.08 -0.04 2.71 2.86 1sqtA1 ASP 196 HB3 0.05 -0.02 0.04 -0.04 2.70 2.73 1sqtA1 SER 197 H 0.06 -0.03 -0.13 -0.55 8.46 7.82 1sqtA1 SER 197 HA 0.03 -0.02 0.20 -0.75 4.49 3.94 1sqtA1 SER 197 HB2 -0.06 0.04 0.04 -0.04 3.95 3.93 1sqtA1 SER 197 HB3 -0.08 0.08 0.04 -0.04 3.93 3.94 1sqtA1 GLY 198 H -0.01 0.66 0.29 -0.55 8.43 8.82 1sqtA1 GLY 198 HA2 -0.03 -0.09 0.38 -0.51 4.01 3.76 1sqtA1 GLY 198 HA3 -0.06 0.16 0.58 -0.51 4.01 4.18 1sqtA1 GLY 199 H 0.12 0.30 -0.47 -0.55 8.43 7.84 1sqtA1 GLY 199 HA2 0.23 0.06 0.26 -0.51 4.01 4.06 1sqtA1 GLY 199 HA3 0.29 0.18 0.35 -0.51 4.01 4.32 1sqtA1 PRO 200 HA 0.17 0.17 0.65 -0.51 4.44 4.92 1sqtA1 PRO 200 HB2 0.29 -0.01 -0.17 -0.04 2.28 2.35 1sqtA1 PRO 200 HB3 0.32 0.04 0.01 -0.04 2.02 2.36 1sqtA1 PRO 200 HG2 0.32 -0.08 0.17 -0.04 2.03 2.41 1sqtA1 PRO 200 HG3 0.63 0.04 0.05 -0.04 2.03 2.71 1sqtA1 PRO 200 HD2 0.46 0.21 0.30 -0.04 3.68 4.61 1sqtA1 PRO 200 HD3 0.47 0.24 0.18 -0.04 3.65 4.50 1sqtA1 LEU 201 H 0.09 0.59 0.17 -0.55 8.37 8.68 1sqtA1 LEU 201 HA -0.01 0.31 0.86 -0.75 4.35 4.76 1sqtA1 LEU 201 HB2 -0.27 -0.01 -0.16 -0.04 1.64 1.15 1sqtA1 LEU 201 HB3 -0.09 -0.14 0.05 -0.04 1.64 1.43 1sqtA1 LEU 201 HG -0.19 0.00 -0.29 -0.04 1.64 1.12 1sqtA1 LEU 201 HD13 -0.45 0.02 -0.26 -0.04 0.93 0.21 1sqtA1 LEU 201 HD23 -0.53 -0.02 -0.24 -0.04 0.89 0.07 1sqtA1 VAL 202 H 0.02 0.65 0.20 -0.55 8.24 8.56 1sqtA1 VAL 202 HA -0.09 0.29 1.09 -0.75 4.13 4.67 1sqtA1 VAL 202 HB 0.11 0.03 0.08 -0.04 2.12 2.29 1sqtA1 VAL 202 HG13 -0.15 -0.01 -0.20 -0.04 0.97 0.57 1sqtA1 VAL 202 HG23 -0.23 -0.00 -0.21 -0.04 0.95 0.47 1sqtA1 CYS 203 H -0.08 0.58 0.37 -0.55 8.50 8.83 1sqtA1 CYS 203 HA -0.04 0.16 0.95 -0.75 4.58 4.89 1sqtA1 CYS 203 HB2 -0.05 -0.01 0.05 -0.04 2.97 2.92 1sqtA1 CYS 203 HB3 -0.04 0.08 -0.00 -0.04 2.97 2.96 1sqtA1 SER 204 H -0.03 0.22 0.14 -0.55 8.46 8.25 1sqtA1 SER 204 HA -0.04 0.16 0.42 -0.75 4.49 4.27 1sqtA1 SER 204 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 1sqtA1 SER 204 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 1sqtA1 LEU 205 H -0.04 0.86 0.08 -0.55 8.37 8.72 1sqtA1 LEU 205 HA -0.03 0.10 0.91 -0.75 4.35 4.58 1sqtA1 LEU 205 HB2 -0.03 -0.00 -0.20 -0.04 1.64 1.36 1sqtA1 LEU 205 HB3 -0.03 0.08 0.09 -0.04 1.64 1.73 1sqtA1 LEU 205 HG -0.02 0.01 -0.23 -0.04 1.64 1.36 1sqtA1 LEU 205 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1sqtA1 LEU 205 HD23 -0.02 -0.01 -0.26 -0.04 0.89 0.57 1sqtA1 GLN 206 H -0.02 0.19 0.07 -0.55 8.47 8.16 1sqtA1 GLN 206 HA -0.02 0.03 0.29 -0.75 4.36 3.91 1sqtA1 GLN 206 HB2 -0.01 0.15 -0.19 -0.04 2.15 2.05 1sqtA1 GLN 206 HB3 -0.01 0.02 0.22 -0.04 2.02 2.21 1sqtA1 GLN 206 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 1sqtA1 GLN 206 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.34 1sqtA1 GLN 206 HE21 -0.00 0.02 -0.09 -0.04 6.97 6.86 1sqtA1 GLN 206 HE22 -0.01 0.03 -0.08 -0.04 7.69 7.59 1sqtA1 GLY 207 H -0.02 0.02 -0.40 -0.55 8.43 7.48 1sqtA1 GLY 207 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 1sqtA1 GLY 207 HA3 -0.01 0.20 0.64 -0.51 4.01 4.34 1sqtA1 ARG 208 H -0.02 0.49 -0.41 -0.55 8.46 7.97 1sqtA1 ARG 208 HA -0.02 0.27 1.24 -0.75 4.34 5.07 1sqtA1 ARG 208 HB2 -0.02 -0.00 -0.06 -0.04 1.90 1.77 1sqtA1 ARG 208 HB3 -0.03 0.06 0.03 -0.04 1.80 1.81 1sqtA1 ARG 208 HG2 -0.04 -0.05 -0.03 -0.04 1.67 1.51 1sqtA1 ARG 208 HG3 -0.06 0.14 -0.30 -0.04 1.67 1.40 1sqtA1 ARG 208 HD2 -0.06 -0.17 0.15 -0.04 3.22 3.10 1sqtA1 ARG 208 HD3 -0.03 -0.04 0.06 -0.04 3.22 3.16 1sqtA1 MET 209 H -0.05 0.16 0.13 -0.55 8.47 8.17 1sqtA1 MET 209 HA -0.09 0.05 0.55 -0.75 4.52 4.27 1sqtA1 MET 209 HB2 -0.14 0.00 0.17 -0.04 2.15 2.14 1sqtA1 MET 209 HB3 -0.24 0.03 0.01 -0.04 2.03 1.80 1sqtA1 MET 209 HG2 -0.01 -0.05 0.04 -0.04 2.63 2.58 1sqtA1 MET 209 HG3 0.04 0.05 0.04 -0.04 2.56 2.65 1sqtA1 MET 209 HE3 0.26 0.02 -0.03 -0.04 2.10 2.31 1sqtA1 THR 210 H -0.13 0.47 0.34 -0.55 8.28 8.42 1sqtA1 THR 210 HA -0.15 0.28 0.90 -0.75 4.39 4.67 1sqtA1 THR 210 HB -0.07 -0.11 0.01 -0.04 4.32 4.11 1sqtA1 THR 210 HG23 -0.06 0.01 -0.30 -0.04 1.22 0.83 1sqtA1 LEU 211 H -0.13 0.76 0.18 -0.55 8.37 8.64 1sqtA1 LEU 211 HA -0.11 0.07 0.67 -0.75 4.35 4.22 1sqtA1 LEU 211 HB2 -0.14 0.03 0.01 -0.04 1.64 1.50 1sqtA1 LEU 211 HB3 -0.05 -0.02 0.20 -0.04 1.64 1.73 1sqtA1 LEU 211 HG 0.01 -0.04 -0.19 -0.04 1.64 1.39 1sqtA1 LEU 211 HD13 0.01 0.02 -0.01 -0.04 0.93 0.90 1sqtA1 LEU 211 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1sqtA1 THR 212 H -0.05 0.42 0.35 -0.55 8.28 8.45 1sqtA1 THR 212 HA -0.00 0.04 0.61 -0.75 4.39 4.28 1sqtA1 THR 212 HB -0.05 0.06 0.08 -0.04 4.32 4.36 1sqtA1 THR 212 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 1sqtA1 GLY 213 H 0.00 0.43 0.22 -0.55 8.43 8.53 1sqtA1 GLY 213 HA2 0.10 0.42 0.99 -0.51 4.01 5.01 1sqtA1 GLY 213 HA3 0.06 -0.06 0.13 -0.51 4.01 3.63 1sqtA1 ILE 214 H 0.18 0.29 0.21 -0.55 8.25 8.38 1sqtA1 ILE 214 HA 0.15 0.34 0.79 -0.75 4.18 4.70 1sqtA1 ILE 214 HB 0.05 -0.12 0.08 -0.04 1.89 1.86 1sqtA1 ILE 214 HG12 0.08 0.14 -0.14 -0.04 1.49 1.52 1sqtA1 ILE 214 HG13 0.07 -0.10 -0.44 -0.04 1.21 0.70 1sqtA1 ILE 214 HG23 0.04 0.10 -0.28 -0.04 0.93 0.75 1sqtA1 ILE 214 HD13 0.01 0.02 -0.08 -0.04 0.88 0.80 1sqtA1 VAL 215 H 0.16 0.69 0.03 -0.55 8.24 8.58 1sqtA1 VAL 215 HA -0.35 0.02 0.37 -0.75 4.13 3.42 1sqtA1 VAL 215 HB 0.05 -0.09 0.07 -0.04 2.12 2.10 1sqtA1 VAL 215 HG13 -0.10 -0.01 -0.30 -0.04 0.97 0.52 1sqtA1 VAL 215 HG23 0.23 0.08 -0.17 -0.04 0.95 1.04 1sqtA1 SER 216 H -0.33 0.41 0.39 -0.55 8.46 8.39 1sqtA1 SER 216 HA 0.12 0.11 1.07 -0.75 4.49 5.05 1sqtA1 SER 216 HB2 0.06 0.01 0.01 -0.04 3.95 3.98 1sqtA1 SER 216 HB3 -0.02 0.06 0.07 -0.04 3.93 4.00 1sqtA1 TRP 217 H -0.32 0.43 0.32 -0.55 7.97 7.85 1sqtA1 TRP 217 HA -0.24 0.14 0.60 -0.75 4.62 4.37 1sqtA1 TRP 217 HB2 -0.18 0.15 0.13 -0.04 3.23 3.28 1sqtA1 TRP 217 HB3 -0.43 0.07 -0.13 -0.04 3.23 2.70 1sqtA1 TRP 217 HD1 -0.10 -0.00 -0.08 -0.04 7.22 7.00 1sqtA1 TRP 217 HE1 -0.12 0.07 -0.02 -0.04 10.20 10.08 1sqtA1 TRP 217 HE3 -0.23 0.09 -0.34 -0.04 7.59 7.07 1sqtA1 TRP 217 HZ2 -0.19 0.03 -0.16 -0.04 7.44 7.08 1sqtA1 TRP 217 HZ3 -0.88 0.05 -0.20 -0.04 7.13 6.06 1sqtA1 TRP 217 HH2 -0.64 0.04 -0.21 -0.04 7.19 6.34 1sqtA1 GLY 218 H 0.18 0.33 0.19 -0.55 8.43 8.58 1sqtA1 GLY 218 HA2 -0.06 0.06 0.06 -0.51 4.01 3.56 1sqtA1 GLY 218 HA3 0.01 0.12 0.55 -0.51 4.01 4.19 1sqtA1 ARG 219 H 0.33 0.23 0.05 -0.55 8.46 8.52 1sqtA1 ARG 219 HA 0.16 0.09 0.95 -0.75 4.34 4.78 1sqtA1 ARG 219 HB2 0.34 -0.03 0.04 -0.04 1.90 2.21 1sqtA1 ARG 219 HB3 0.29 0.04 0.14 -0.04 1.80 2.23 1sqtA1 ARG 219 HG2 0.09 0.04 -0.04 -0.04 1.67 1.73 1sqtA1 ARG 219 HG3 0.06 -0.01 -0.25 -0.04 1.67 1.43 1sqtA1 ARG 219 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.26 1sqtA1 ARG 219 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 1sqtA1 GLY 220 H 0.07 0.11 0.06 -0.55 8.43 8.12 1sqtA1 GLY 220 HA2 0.04 0.00 0.30 -0.51 4.01 3.84 1sqtA1 GLY 220 HA3 0.03 0.09 0.48 -0.51 4.01 4.10 1sqtA1 CYS 221 H 0.04 0.18 0.06 -0.55 8.50 8.22 1sqtA1 CYS 221 HA 0.05 0.15 0.57 -0.75 4.58 4.60 1sqtA1 CYS 221 HB2 0.04 -0.09 0.03 -0.04 2.97 2.91 1sqtA1 CYS 221 HB3 0.04 0.13 -0.09 -0.04 2.97 3.00 1sqtA1 ALA 222 H 0.09 0.19 -0.01 -0.55 8.40 8.12 1sqtA1 ALA 222 HA 0.18 -0.02 0.09 -0.75 4.34 3.84 1sqtA1 ALA 222 HB3 0.08 0.07 -0.24 -0.04 1.41 1.28 1sqtA1 LEU 223 H 0.05 0.16 -0.16 -0.55 8.37 7.87 1sqtA1 LEU 223 HA -0.06 0.23 0.75 -0.75 4.35 4.53 1sqtA1 LEU 223 HB2 -0.14 0.10 -0.06 -0.04 1.64 1.50 1sqtA1 LEU 223 HB3 -0.16 -0.00 -0.01 -0.04 1.64 1.42 1sqtA1 LEU 223 HG -0.01 -0.08 -0.08 -0.04 1.64 1.44 1sqtA1 LEU 223 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.75 1sqtA1 LEU 223 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 1sqtA1 LYS 224 H -0.35 0.13 0.13 -0.55 8.42 7.78 1sqtA1 LYS 224 HA -2.53 -0.04 0.45 -0.75 4.32 1.44 1sqtA1 LYS 224 HB2 -0.47 0.05 0.13 -0.04 1.87 1.53 1sqtA1 LYS 224 HB3 -0.43 -0.00 0.13 -0.04 1.79 1.44 1sqtA1 LYS 224 HG2 -0.67 0.05 -0.19 -0.04 1.46 0.62 1sqtA1 LYS 224 HG3 -0.72 -0.01 0.02 -0.04 1.46 0.72 1sqtA1 LYS 224 HD2 -0.18 0.00 0.01 -0.04 1.69 1.48 1sqtA1 LYS 224 HD3 -0.24 0.00 -0.03 -0.04 1.68 1.37 1sqtA1 LYS 224 HE2 -0.15 -0.00 -0.03 -0.04 2.99 2.77 1sqtA1 LYS 224 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.91 1sqtA1 ASP 225 H -3.27 0.08 0.12 -0.55 8.40 4.78 1sqtA1 ASP 225 HA -1.13 -0.08 0.25 -0.75 4.63 2.91 1sqtA1 ASP 225 HB2 -0.60 0.20 -0.03 -0.04 2.71 2.24 1sqtA1 ASP 225 HB3 -1.03 0.07 0.14 -0.04 2.70 1.84 1sqtA1 LYS 226 H -0.79 0.30 -0.48 -0.55 8.42 6.90 1sqtA1 LYS 226 HA -0.56 0.12 0.74 -0.75 4.32 3.87 1sqtA1 LYS 226 HB2 -0.16 0.01 0.06 -0.04 1.87 1.73 1sqtA1 LYS 226 HB3 0.00 -0.08 0.12 -0.04 1.79 1.79 1sqtA1 LYS 226 HG2 -0.37 0.26 -0.26 -0.04 1.46 1.05 1sqtA1 LYS 226 HG3 -0.13 -0.10 -0.09 -0.04 1.46 1.09 1sqtA1 LYS 226 HD2 -0.09 -0.14 -0.03 -0.04 1.69 1.38 1sqtA1 LYS 226 HD3 -0.51 0.20 -0.13 -0.04 1.68 1.19 1sqtA1 LYS 226 HE2 -0.26 0.10 -0.01 -0.04 2.99 2.78 1sqtA1 LYS 226 HE3 -0.12 -0.16 -0.04 -0.04 2.99 2.63 1sqtA1 PRO 227 HA 0.30 -0.00 0.54 -0.51 4.44 4.77 1sqtA1 PRO 227 HB2 0.23 0.03 -0.06 -0.04 2.28 2.44 1sqtA1 PRO 227 HB3 0.22 -0.03 -0.12 -0.04 2.02 2.04 1sqtA1 PRO 227 HG2 0.37 -0.01 -0.07 -0.04 2.03 2.28 1sqtA1 PRO 227 HG3 0.51 -0.02 -0.13 -0.04 2.03 2.35 1sqtA1 PRO 227 HD2 -0.16 0.10 0.08 -0.04 3.68 3.66 1sqtA1 PRO 227 HD3 -0.14 0.23 -0.44 -0.04 3.65 3.27 1sqtA1 GLY 228 H 0.17 0.28 0.33 -0.55 8.43 8.66 1sqtA1 GLY 228 HA2 -0.10 0.16 0.85 -0.51 4.01 4.41 1sqtA1 GLY 228 HA3 0.04 -0.06 0.39 -0.51 4.01 3.87 1sqtA1 VAL 229 H -0.58 0.75 0.35 -0.55 8.24 8.21 1sqtA1 VAL 229 HA -0.22 0.27 0.97 -0.75 4.13 4.39 1sqtA1 VAL 229 HB -2.18 -0.05 0.08 -0.04 2.12 -0.07 1sqtA1 VAL 229 HG13 -0.47 -0.02 -0.12 -0.04 0.97 0.33 1sqtA1 VAL 229 HG23 -1.27 0.03 -0.26 -0.04 0.95 -0.59 1sqtA1 TYR 230 H 0.05 0.62 0.28 -0.55 8.29 8.69 1sqtA1 TYR 230 HA -0.03 0.19 0.93 -0.75 4.56 4.90 1sqtA1 TYR 230 HB2 -0.01 0.05 -0.03 -0.04 3.06 3.03 1sqtA1 TYR 230 HB3 0.01 -0.08 -0.11 -0.04 2.98 2.76 1sqtA1 TYR 230 HD2 -0.02 0.11 -0.43 -0.04 7.15 6.77 1sqtA1 TYR 230 HE2 -0.00 0.07 -0.21 -0.04 6.85 6.66 1sqtA1 THR 231 H 0.09 0.53 0.27 -0.55 8.28 8.61 1sqtA1 THR 231 HA 0.13 0.06 0.68 -0.75 4.39 4.51 1sqtA1 THR 231 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 1sqtA1 THR 231 HG23 -0.11 -0.01 -0.17 -0.04 1.22 0.89 1sqtA1 ARG 232 H 0.21 0.46 0.29 -0.55 8.46 8.86 1sqtA1 ARG 232 HA 0.12 0.21 0.69 -0.75 4.34 4.61 1sqtA1 ARG 232 HB2 0.09 -0.00 -0.21 -0.04 1.90 1.75 1sqtA1 ARG 232 HB3 0.12 0.09 0.01 -0.04 1.80 1.98 1sqtA1 ARG 232 HG2 0.09 -0.24 -0.12 -0.04 1.67 1.35 1sqtA1 ARG 232 HG3 0.07 0.06 -0.03 -0.04 1.67 1.73 1sqtA1 ARG 232 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.12 1sqtA1 ARG 232 HD3 0.04 0.06 -0.11 -0.04 3.22 3.17 1sqtA1 VAL 233 H 0.12 0.61 0.19 -0.55 8.24 8.61 1sqtA1 VAL 233 HA 0.25 -0.02 0.17 -0.75 4.13 3.78 1sqtA1 VAL 233 HB 0.07 0.15 0.13 -0.04 2.12 2.43 1sqtA1 VAL 233 HG13 0.08 -0.00 -0.06 -0.04 0.97 0.94 1sqtA1 VAL 233 HG23 0.07 0.03 -0.23 -0.04 0.95 0.78 1sqtA1 SER 234 H 0.08 0.17 -0.20 -0.55 8.46 7.97 1sqtA1 SER 234 HA 0.01 0.10 0.03 -0.75 4.49 3.87 1sqtA1 SER 234 HB2 -0.06 -0.05 -0.06 -0.04 3.95 3.73 1sqtA1 SER 234 HB3 -0.00 0.12 -0.03 -0.04 3.93 3.97 1sqtA1 HIS 235 H 0.12 0.32 -0.31 -0.55 8.41 8.00 1sqtA1 HIS 235 HA -0.15 0.04 0.55 -0.75 4.63 4.31 1sqtA1 HIS 235 HB2 -0.17 -0.02 0.11 -0.04 3.26 3.14 1sqtA1 HIS 235 HB3 -0.35 0.20 0.11 -0.04 3.20 3.12 1sqtA1 HIS 235 HD2 -2.71 -0.00 -0.19 -0.04 6.97 4.03 1sqtA1 HIS 235 HE1 -0.14 -0.00 0.01 -0.04 7.75 7.58 1sqtA1 PHE 236 H 0.22 0.57 -0.25 -0.55 8.34 8.33 1sqtA1 PHE 236 HA 0.01 0.11 0.62 -0.75 4.62 4.60 1sqtA1 PHE 236 HB2 0.10 0.18 0.07 -0.04 3.15 3.46 1sqtA1 PHE 236 HB3 0.18 -0.09 0.08 -0.04 3.06 3.19 1sqtA1 PHE 236 HD2 0.04 0.11 -0.07 -0.04 7.28 7.32 1sqtA1 PHE 236 HE2 -0.15 0.03 0.00 -0.04 7.38 7.22 1sqtA1 PHE 236 HZ -0.14 -0.10 0.02 -0.04 7.32 7.07 1sqtA1 LEU 237 H 0.02 0.29 -0.40 -0.55 8.37 7.74 1sqtA1 LEU 237 HA 0.08 0.02 0.33 -0.75 4.35 4.02 1sqtA1 LEU 237 HB2 -0.06 0.09 0.08 -0.04 1.64 1.71 1sqtA1 LEU 237 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 1sqtA1 LEU 237 HG 0.02 0.01 -0.07 -0.04 1.64 1.55 1sqtA1 LEU 237 HD13 -0.08 0.02 -0.18 -0.04 0.93 0.65 1sqtA1 LEU 237 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1sqtA1 PRO 238 HA 0.01 0.06 0.42 -0.51 4.44 4.41 1sqtA1 PRO 238 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 1sqtA1 PRO 238 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1sqtA1 PRO 238 HG2 -0.08 0.07 0.06 -0.04 2.03 2.03 1sqtA1 PRO 238 HG3 -0.05 0.02 0.04 -0.04 2.03 1.99 1sqtA1 PRO 238 HD2 -0.09 0.23 -0.04 -0.04 3.68 3.74 1sqtA1 PRO 238 HD3 -0.09 0.10 0.05 -0.04 3.65 3.66 1sqtA1 TRP 239 H 0.33 0.18 -0.22 -0.55 7.97 7.71 1sqtA1 TRP 239 HA 0.14 0.04 0.48 -0.75 4.62 4.52 1sqtA1 TRP 239 HB2 0.23 -0.04 0.07 -0.04 3.23 3.44 1sqtA1 TRP 239 HB3 0.27 0.16 0.09 -0.04 3.23 3.71 1sqtA1 TRP 239 HD1 -0.06 -0.00 0.00 -0.04 7.22 7.12 1sqtA1 TRP 239 HE1 -0.66 -0.05 0.00 -0.04 10.20 9.45 1sqtA1 TRP 239 HE3 0.05 0.08 -0.26 -0.04 7.59 7.42 1sqtA1 TRP 239 HZ2 -0.34 0.05 -0.40 -0.04 7.44 6.71 1sqtA1 TRP 239 HZ3 -0.06 0.01 -0.25 -0.04 7.13 6.79 1sqtA1 TRP 239 HH2 -0.10 -0.02 -0.25 -0.04 7.19 6.79 1sqtA1 ILE 240 H 0.35 0.66 -0.04 -0.55 8.25 8.67 1sqtA1 ILE 240 HA -0.11 -0.00 0.26 -0.75 4.18 3.57 1sqtA1 ILE 240 HB 0.10 0.08 0.10 -0.04 1.89 2.13 1sqtA1 ILE 240 HG12 0.35 -0.04 -0.08 -0.04 1.49 1.68 1sqtA1 ILE 240 HG13 0.51 0.10 -0.06 -0.04 1.21 1.72 1sqtA1 ILE 240 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.70 1sqtA1 ILE 240 HD13 0.17 -0.01 -0.14 -0.04 0.88 0.85 1sqtA1 ARG 241 H -0.02 0.56 -0.13 -0.55 8.46 8.31 1sqtA1 ARG 241 HA -0.15 0.01 0.25 -0.75 4.34 3.70 1sqtA1 ARG 241 HB2 -0.05 0.05 0.08 -0.04 1.90 1.94 1sqtA1 ARG 241 HB3 -0.06 0.10 0.10 -0.04 1.80 1.90 1sqtA1 ARG 241 HG2 -0.10 -0.00 -0.18 -0.04 1.67 1.35 1sqtA1 ARG 241 HG3 -0.07 -0.03 0.00 -0.04 1.67 1.53 1sqtA1 ARG 241 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1sqtA1 ARG 241 HD3 -0.05 0.04 -0.03 -0.04 3.22 3.14 1sqtA1 SER 242 H -0.13 0.43 -0.12 -0.55 8.46 8.10 1sqtA1 SER 242 HA -0.19 0.06 0.49 -0.75 4.49 4.09 1sqtA1 SER 242 HB2 -0.24 -0.06 0.08 -0.04 3.95 3.70 1sqtA1 SER 242 HB3 -0.12 -0.01 0.12 -0.04 3.93 3.88 1sqtA1 HIS 243 H -0.37 0.45 -0.31 -0.55 8.41 7.64 1sqtA1 HIS 243 HA -0.35 0.20 0.95 -0.75 4.63 4.68 1sqtA1 HIS 243 HB2 -1.05 0.09 -0.01 -0.04 3.26 2.25 1sqtA1 HIS 243 HB3 -0.59 -0.07 0.08 -0.04 3.20 2.59 1sqtA1 HIS 243 HD2 -0.25 -0.01 0.01 -0.04 6.97 6.68 1sqtA1 HIS 243 HE1 -0.19 -0.07 -0.01 -0.04 7.75 7.44 1sqtA1 THR 244 H -0.42 0.34 -0.37 -0.55 8.28 7.28 1sqtA1 THR 244 HA -1.22 0.21 0.79 -0.75 4.39 3.42 1sqtA1 THR 244 HB -1.09 -0.08 0.01 -0.04 4.32 3.11 1sqtA1 THR 244 HG23 -1.32 -0.01 -0.13 -0.04 1.22 -0.29