============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 3 1.000 9.724 58.283 -1.153 -99.200 -91.000 TRP 11 1.040 23.016 59.619 -0.837 -99.200 -91.000 TRP6 11 1.020 22.418 57.582 -1.885 -99.200 -91.000 HIS 16 0.900 22.112 56.650 15.693 -99.200 -91.000 TYR 17 0.840 28.215 51.422 12.217 -99.200 -91.000 TYR 20 0.840 19.129 46.965 8.388 -99.200 -91.000 TRP 26 1.040 5.260 33.981 11.059 -99.200 -91.000 TRP6 26 1.020 6.625 35.814 11.686 -99.200 -91.000 HIS 27 0.900 4.999 29.792 3.759 -99.200 -91.000 PHE 30 1.000 1.712 30.212 12.868 -99.200 -91.000 TRP 35 1.040 23.824 32.408 3.658 -99.200 -91.000 TRP6 35 1.020 24.354 34.254 2.276 -99.200 -91.000 PHE 39 1.000 26.801 47.060 4.155 -99.200 -91.000 TRP 44 1.040 16.171 56.920 15.846 -99.200 -91.000 TRP6 44 1.020 14.178 55.665 15.721 -99.200 -91.000 TRP 50 1.040 14.963 53.694 11.637 -99.200 -91.000 TRP6 50 1.020 14.861 52.250 9.750 -99.200 -91.000 HIS 51 0.900 12.957 59.676 7.812 -99.200 -91.000 TYR 54 0.840 16.660 48.335 2.792 -99.200 -91.000 PHE 58 1.000 17.862 39.050 2.597 -99.200 -91.000 TRP 62 1.040 17.924 27.965 -9.895 -99.200 -91.000 TRP6 62 1.020 15.809 28.975 -10.192 -99.200 -91.000 TRP 65 1.040 24.588 39.201 -4.217 -99.200 -91.000 TRP6 65 1.020 24.731 40.601 -6.131 -99.200 -91.000 TYR 71 0.840 13.190 56.462 2.993 -99.200 -91.000 TRP 73 1.040 8.721 57.463 7.603 -99.200 -91.000 TRP6 73 1.020 6.382 57.083 7.850 -99.200 -91.000 TRP 77 1.040 2.350 55.290 20.557 -99.200 -91.000 TRP6 77 1.020 1.096 53.392 21.205 -99.200 -91.000 PHE 85 1.000 10.441 48.817 26.906 -99.200 -91.000 HIS 86 0.900 12.782 51.708 19.243 -99.200 -91.000 PHE 91 1.000 6.932 54.119 2.583 -99.200 -91.000 TRP 101 1.040 13.595 37.256 -14.311 -99.200 -91.000 TRP6 101 1.020 11.990 38.170 -12.837 -99.200 -91.000 TYR 103 0.840 22.440 39.084 -10.047 -99.200 -91.000 TYR 117 0.840 15.153 49.430 26.620 -99.200 -91.000 PHE 122 1.000 10.966 40.124 15.507 -99.200 -91.000 TYR 126 0.840 2.068 39.315 3.353 -99.200 -91.000 TYR 131 0.840 7.207 41.146 -4.766 -99.200 -91.000 TYR 137 0.840 3.133 37.898 8.446 -99.200 -91.000 PHE 138 1.000 13.744 37.365 5.647 -99.200 -91.000 TRP 140 1.040 15.239 43.499 9.569 -99.200 -91.000 TRP6 140 1.020 13.474 43.310 7.978 -99.200 -91.000 PHE 143 1.000 21.613 43.148 16.687 -99.200 -91.000 PHE 145 1.000 26.548 48.390 16.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1thqA1 THR 7 HA 0.00 0.04 0.25 -0.75 4.39 3.92 1thqA1 THR 7 HB 0.01 -0.06 0.11 -0.04 4.32 4.33 1thqA1 THR 7 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.07 1thqA1 THR 8 H 0.02 0.22 0.13 -0.55 8.28 8.11 1thqA1 THR 8 HA 0.00 0.10 0.60 -0.75 4.39 4.34 1thqA1 THR 8 HB 0.03 0.02 0.08 -0.04 4.32 4.40 1thqA1 THR 8 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1thqA1 PHE 9 H 0.15 0.20 -0.06 -0.55 8.34 8.07 1thqA1 PHE 9 HA -0.07 0.09 0.48 -0.75 4.62 4.36 1thqA1 PHE 9 HB2 -0.04 0.01 0.07 -0.04 3.15 3.15 1thqA1 PHE 9 HB3 -0.05 0.07 0.05 -0.04 3.06 3.08 1thqA1 PHE 9 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.22 1thqA1 PHE 9 HE2 0.25 0.02 -0.04 -0.04 7.38 7.57 1thqA1 PHE 9 HZ 0.22 0.03 0.00 -0.04 7.32 7.53 1thqA1 ARG 10 H 0.01 0.14 -0.36 -0.55 8.46 7.69 1thqA1 ARG 10 HA -0.31 0.08 0.45 -0.75 4.34 3.81 1thqA1 ARG 10 HB2 -0.06 0.13 0.13 -0.04 1.90 2.06 1thqA1 ARG 10 HB3 -0.12 0.01 -0.00 -0.04 1.80 1.66 1thqA1 ARG 10 HG2 -0.07 -0.00 -0.02 -0.04 1.67 1.54 1thqA1 ARG 10 HG3 0.03 0.03 0.02 -0.04 1.67 1.71 1thqA1 ARG 10 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 1thqA1 ARG 10 HD3 -0.07 0.00 0.00 -0.04 3.22 3.12 1thqA1 GLU 11 H -0.07 0.60 -0.02 -0.55 8.60 8.56 1thqA1 GLU 11 HA -0.09 0.04 0.46 -0.75 4.29 3.95 1thqA1 GLU 11 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 1thqA1 GLU 11 HB3 -0.04 -0.01 -0.03 -0.04 1.99 1.87 1thqA1 GLU 11 HG2 -0.04 -0.03 0.04 -0.04 2.34 2.28 1thqA1 GLU 11 HG3 -0.04 0.22 0.11 -0.04 2.34 2.59 1thqA1 ASN 12 H -0.10 0.51 -0.27 -0.55 8.53 8.12 1thqA1 ASN 12 HA -0.12 0.01 0.37 -0.75 4.76 4.27 1thqA1 ASN 12 HB2 -0.07 0.06 0.16 -0.04 2.88 2.98 1thqA1 ASN 12 HB3 0.10 -0.02 -0.06 -0.04 2.79 2.76 1thqA1 ASN 12 HD21 0.11 -0.07 -0.06 -0.04 7.03 6.96 1thqA1 ASN 12 HD22 0.10 -0.03 -0.08 -0.04 7.74 7.69 1thqA1 ILE 13 H -0.44 0.48 -0.14 -0.55 8.25 7.60 1thqA1 ILE 13 HA -0.42 0.03 0.40 -0.75 4.18 3.44 1thqA1 ILE 13 HB -0.52 0.10 0.18 -0.04 1.89 1.61 1thqA1 ILE 13 HG12 -1.49 -0.03 0.05 -0.04 1.49 -0.02 1thqA1 ILE 13 HG13 -1.42 0.04 0.10 -0.04 1.21 -0.11 1thqA1 ILE 13 HG23 -0.25 -0.01 -0.14 -0.04 0.93 0.50 1thqA1 ILE 13 HD13 -1.14 -0.02 -0.02 -0.04 0.88 -0.34 1thqA1 ALA 14 H -0.21 0.48 -0.18 -0.55 8.40 7.94 1thqA1 ALA 14 HA -0.09 0.02 0.35 -0.75 4.34 3.87 1thqA1 ALA 14 HB3 -0.13 0.05 0.08 -0.04 1.41 1.37 1thqA1 GLN 15 H -0.08 0.41 -0.33 -0.55 8.47 7.92 1thqA1 GLN 15 HA -0.00 -0.02 0.24 -0.75 4.36 3.82 1thqA1 GLN 15 HB2 -0.05 -0.00 0.07 -0.04 2.15 2.13 1thqA1 GLN 15 HB3 -0.10 0.12 0.12 -0.04 2.02 2.12 1thqA1 GLN 15 HG2 -0.08 0.04 -0.23 -0.04 2.40 2.09 1thqA1 GLN 15 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.33 1thqA1 GLN 15 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.84 1thqA1 GLN 15 HE22 -0.01 0.09 -0.04 -0.04 7.69 7.68 1thqA1 THR 16 H -0.02 0.40 -0.34 -0.55 8.28 7.78 1thqA1 THR 16 HA -0.01 0.04 0.28 -0.75 4.39 3.95 1thqA1 THR 16 HB 0.12 0.16 -0.01 -0.04 4.32 4.55 1thqA1 THR 16 HG23 -0.02 -0.05 -0.28 -0.04 1.22 0.84 1thqA1 TRP 17 H 0.22 0.35 -0.26 -0.55 7.97 7.73 1thqA1 TRP 17 HA -0.02 -0.02 0.39 -0.75 4.62 4.22 1thqA1 TRP 17 HB2 -0.07 0.01 0.08 -0.04 3.23 3.21 1thqA1 TRP 17 HB3 -0.06 0.10 0.23 -0.04 3.23 3.46 1thqA1 TRP 17 HD1 -0.03 0.03 -0.20 -0.04 7.22 6.98 1thqA1 TRP 17 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.07 1thqA1 TRP 17 HE3 -0.06 0.03 -0.04 -0.04 7.59 7.47 1thqA1 TRP 17 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 1thqA1 TRP 17 HZ3 -0.05 -0.01 -0.04 -0.04 7.13 6.99 1thqA1 TRP 17 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.08 1thqA1 GLN 18 H 0.18 0.69 -0.01 -0.55 8.47 8.78 1thqA1 GLN 18 HA 0.15 0.03 0.33 -0.75 4.36 4.11 1thqA1 GLN 18 HB2 0.07 0.00 0.04 -0.04 2.15 2.22 1thqA1 GLN 18 HB3 0.06 -0.05 -0.04 -0.04 2.02 1.95 1thqA1 GLN 18 HG2 0.17 -0.02 -0.04 -0.04 2.40 2.48 1thqA1 GLN 18 HG3 0.13 0.03 -0.01 -0.04 2.39 2.50 1thqA1 GLN 18 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 1thqA1 GLN 18 HE22 0.01 0.03 -0.14 -0.04 7.69 7.54 1thqA1 GLN 19 H 0.04 0.55 -0.11 -0.55 8.47 8.41 1thqA1 GLN 19 HA 0.01 0.18 0.91 -0.75 4.36 4.71 1thqA1 GLN 19 HB2 0.01 -0.01 0.17 -0.04 2.15 2.27 1thqA1 GLN 19 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 1thqA1 GLN 19 HG2 0.02 0.04 -0.10 -0.04 2.40 2.31 1thqA1 GLN 19 HG3 0.03 -0.12 -0.45 -0.04 2.39 1.80 1thqA1 GLN 19 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 1thqA1 GLN 19 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1thqA1 PRO 20 HA -0.01 -0.01 0.51 -0.51 4.44 4.43 1thqA1 PRO 20 HB2 0.03 -0.02 0.14 -0.04 2.28 2.39 1thqA1 PRO 20 HB3 -0.00 0.10 0.15 -0.04 2.02 2.23 1thqA1 PRO 20 HG2 0.00 -0.06 0.01 -0.04 2.03 1.94 1thqA1 PRO 20 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 1thqA1 PRO 20 HD2 -0.00 0.12 -0.12 -0.04 3.68 3.64 1thqA1 PRO 20 HD3 -0.00 0.26 -0.52 -0.04 3.65 3.35 1thqA1 GLU 21 H -0.00 0.60 0.52 -0.55 8.60 9.17 1thqA1 GLU 21 HA -0.09 0.16 0.92 -0.75 4.29 4.53 1thqA1 GLU 21 HB2 -0.03 -0.05 0.25 -0.04 2.09 2.22 1thqA1 GLU 21 HB3 -0.35 -0.01 0.08 -0.04 1.99 1.67 1thqA1 GLU 21 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.31 1thqA1 GLU 21 HG3 0.00 0.11 -0.03 -0.04 2.34 2.38 1thqA1 HIS 22 H 0.07 0.36 0.40 -0.55 8.41 8.70 1thqA1 HIS 22 HA 0.10 0.22 0.92 -0.75 4.63 5.11 1thqA1 HIS 22 HB2 0.11 -0.17 -0.09 -0.04 3.26 3.07 1thqA1 HIS 22 HB3 0.08 0.11 0.16 -0.04 3.20 3.51 1thqA1 HIS 22 HD2 0.20 -0.16 -0.22 -0.04 6.97 6.74 1thqA1 HIS 22 HE1 0.10 0.04 -0.01 -0.04 7.75 7.84 1thqA1 TYR 23 H 0.11 0.22 0.25 -0.55 8.29 8.32 1thqA1 TYR 23 HA 0.19 0.26 0.92 -0.75 4.56 5.18 1thqA1 TYR 23 HB2 0.16 0.12 0.30 -0.04 3.06 3.59 1thqA1 TYR 23 HB3 0.11 -0.01 0.14 -0.04 2.98 3.18 1thqA1 TYR 23 HD2 0.13 0.05 -0.12 -0.04 7.15 7.17 1thqA1 TYR 23 HE2 -0.20 -0.01 -0.05 -0.04 6.85 6.54 1thqA1 ASP 24 H 0.44 0.57 0.33 -0.55 8.40 9.19 1thqA1 ASP 24 HA 0.25 0.37 1.10 -0.75 4.63 5.59 1thqA1 ASP 24 HB2 0.22 -0.09 -0.20 -0.04 2.71 2.60 1thqA1 ASP 24 HB3 -0.22 0.04 -0.22 -0.04 2.70 2.26 1thqA1 LEU 25 H 0.33 0.61 0.37 -0.55 8.37 9.13 1thqA1 LEU 25 HA 0.39 0.23 1.04 -0.75 4.35 5.26 1thqA1 LEU 25 HB2 0.39 -0.01 0.10 -0.04 1.64 2.07 1thqA1 LEU 25 HB3 0.57 -0.03 0.21 -0.04 1.64 2.34 1thqA1 LEU 25 HG 0.36 0.01 -0.27 -0.04 1.64 1.69 1thqA1 LEU 25 HD13 0.22 0.05 0.14 -0.04 0.93 1.29 1thqA1 LEU 25 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.96 1thqA1 TYR 26 H 0.41 0.73 0.31 -0.55 8.29 9.19 1thqA1 TYR 26 HA 0.19 0.32 1.01 -0.75 4.56 5.33 1thqA1 TYR 26 HB2 -0.06 -0.12 0.06 -0.04 3.06 2.90 1thqA1 TYR 26 HB3 -0.22 0.02 -0.15 -0.04 2.98 2.59 1thqA1 TYR 26 HD2 -0.19 0.04 -0.43 -0.04 7.15 6.53 1thqA1 TYR 26 HE2 0.19 -0.01 -0.37 -0.04 6.85 6.62 1thqA1 ILE 27 H 0.30 0.71 0.29 -0.55 8.25 9.01 1thqA1 ILE 27 HA 0.19 0.24 1.04 -0.75 4.18 4.89 1thqA1 ILE 27 HB 0.36 -0.10 0.17 -0.04 1.89 2.28 1thqA1 ILE 27 HG12 0.39 -0.08 -0.30 -0.04 1.49 1.46 1thqA1 ILE 27 HG13 0.27 -0.04 -0.03 -0.04 1.21 1.37 1thqA1 ILE 27 HG23 0.15 0.07 -0.03 -0.04 0.93 1.08 1thqA1 ILE 27 HD13 0.12 0.04 0.03 -0.04 0.88 1.03 1thqA1 PRO 28 HA 0.29 -0.01 0.45 -0.51 4.44 4.66 1thqA1 PRO 28 HB2 0.19 0.21 -0.07 -0.04 2.28 2.58 1thqA1 PRO 28 HB3 0.24 -0.05 -0.03 -0.04 2.02 2.14 1thqA1 PRO 28 HG2 0.36 0.16 -0.44 -0.04 2.03 2.07 1thqA1 PRO 28 HG3 0.56 -0.08 -0.17 -0.04 2.03 2.29 1thqA1 PRO 28 HD2 0.13 0.22 0.12 -0.04 3.68 4.10 1thqA1 PRO 28 HD3 0.15 0.09 0.08 -0.04 3.65 3.93 1thqA1 ALA 29 H -0.03 0.61 0.50 -0.55 8.40 8.93 1thqA1 ALA 29 HA 0.09 0.19 0.94 -0.75 4.34 4.81 1thqA1 ALA 29 HB3 0.08 -0.04 -0.10 -0.04 1.41 1.32 1thqA1 ILE 30 H -0.06 0.36 0.32 -0.55 8.25 8.32 1thqA1 ILE 30 HA 0.07 0.19 0.69 -0.75 4.18 4.38 1thqA1 ILE 30 HB 0.11 0.12 -0.26 -0.04 1.89 1.82 1thqA1 ILE 30 HG12 0.34 -0.04 -0.25 -0.04 1.49 1.50 1thqA1 ILE 30 HG13 0.15 0.07 0.09 -0.04 1.21 1.48 1thqA1 ILE 30 HG23 0.31 -0.04 -0.16 -0.04 0.93 1.00 1thqA1 ILE 30 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.69 1thqA1 THR 31 H 0.19 0.34 0.24 -0.55 8.28 8.50 1thqA1 THR 31 HA 0.19 0.23 0.79 -0.75 4.39 4.85 1thqA1 THR 31 HB -0.07 -0.03 0.07 -0.04 4.32 4.25 1thqA1 THR 31 HG23 0.19 -0.00 0.04 -0.04 1.22 1.40 1thqA1 TRP 32 H 0.08 0.50 0.30 -0.55 7.97 8.31 1thqA1 TRP 32 HA 0.21 0.17 0.62 -0.75 4.62 4.86 1thqA1 TRP 32 HB2 0.29 -0.00 0.11 -0.04 3.23 3.59 1thqA1 TRP 32 HB3 0.19 0.08 -0.17 -0.04 3.23 3.30 1thqA1 TRP 32 HD1 -0.16 0.11 -0.16 -0.04 7.22 6.97 1thqA1 TRP 32 HE1 -0.20 -0.04 -0.09 -0.04 10.20 9.83 1thqA1 TRP 32 HE3 0.11 -0.06 -0.44 -0.04 7.59 7.16 1thqA1 TRP 32 HZ2 -0.34 -0.00 -0.09 -0.04 7.44 6.97 1thqA1 TRP 32 HZ3 0.08 0.03 -0.23 -0.04 7.13 6.97 1thqA1 TRP 32 HH2 0.02 0.01 -0.15 -0.04 7.19 7.04 1thqA1 HIS 33 H 0.53 0.18 0.16 -0.55 8.41 8.73 1thqA1 HIS 33 HA -0.02 0.16 0.71 -0.75 4.63 4.73 1thqA1 HIS 33 HB2 0.18 0.06 0.14 -0.04 3.26 3.61 1thqA1 HIS 33 HB3 0.08 -0.04 0.07 -0.04 3.20 3.27 1thqA1 HIS 33 HD2 0.13 -0.06 -0.04 -0.04 6.97 6.95 1thqA1 HIS 33 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 1thqA1 ALA 34 H -0.20 0.39 0.28 -0.55 8.40 8.32 1thqA1 ALA 34 HA 0.04 -0.01 0.45 -0.75 4.34 4.06 1thqA1 ALA 34 HB3 -0.30 0.01 0.04 -0.04 1.41 1.12 1thqA1 ARG 35 H 0.04 0.12 0.19 -0.55 8.46 8.26 1thqA1 ARG 35 HA -0.06 0.01 0.32 -0.75 4.34 3.85 1thqA1 ARG 35 HB2 0.05 0.18 -0.03 -0.04 1.90 2.06 1thqA1 ARG 35 HB3 0.06 0.01 0.13 -0.04 1.80 1.95 1thqA1 ARG 35 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 1thqA1 ARG 35 HG3 0.00 -0.02 -0.30 -0.04 1.67 1.31 1thqA1 ARG 35 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1thqA1 ARG 35 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1thqA1 PHE 36 H -0.04 0.53 -0.33 -0.55 8.34 7.95 1thqA1 PHE 36 HA 0.23 0.03 0.28 -0.75 4.62 4.41 1thqA1 PHE 36 HB2 0.10 0.16 0.12 -0.04 3.15 3.50 1thqA1 PHE 36 HB3 0.10 -0.02 0.19 -0.04 3.06 3.29 1thqA1 PHE 36 HD2 0.16 0.04 -0.05 -0.04 7.28 7.39 1thqA1 PHE 36 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1thqA1 PHE 36 HZ -0.12 -0.01 -0.05 -0.04 7.32 7.11 1thqA1 ALA 37 H 0.20 0.20 -0.36 -0.55 8.40 7.90 1thqA1 ALA 37 HA 0.10 0.13 0.33 -0.75 4.34 4.14 1thqA1 ALA 37 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 1thqA1 GLU 48 HA 0.07 -0.12 0.23 -0.75 4.29 3.71 1thqA1 GLU 48 HB2 0.07 -0.07 0.05 -0.04 2.09 2.10 1thqA1 GLU 48 HB3 0.10 -0.01 -0.01 -0.04 1.99 2.02 1thqA1 GLU 48 HG2 0.12 0.24 -0.09 -0.04 2.34 2.56 1thqA1 GLU 48 HG3 0.08 -0.07 0.04 -0.04 2.34 2.35 1thqA1 ARG 49 H 0.08 -0.01 0.08 -0.55 8.46 8.06 1thqA1 ARG 49 HA 0.09 0.16 0.44 -0.75 4.34 4.27 1thqA1 ARG 49 HB2 0.09 0.19 -0.01 -0.04 1.90 2.13 1thqA1 ARG 49 HB3 0.08 -0.09 0.16 -0.04 1.80 1.92 1thqA1 ARG 49 HG2 0.08 -0.14 0.06 -0.04 1.67 1.63 1thqA1 ARG 49 HG3 0.09 -0.07 -0.13 -0.04 1.67 1.52 1thqA1 ARG 49 HD2 0.08 0.14 -0.05 -0.04 3.22 3.35 1thqA1 ARG 49 HD3 0.11 0.53 0.09 -0.04 3.22 3.91 1thqA1 PRO 50 HA 0.24 0.00 0.44 -0.51 4.44 4.61 1thqA1 PRO 50 HB2 0.38 0.06 -0.07 -0.04 2.28 2.60 1thqA1 PRO 50 HB3 0.37 -0.01 0.07 -0.04 2.02 2.40 1thqA1 PRO 50 HG2 -0.36 -0.03 -0.13 -0.04 2.03 1.48 1thqA1 PRO 50 HG3 0.05 0.02 -0.04 -0.04 2.03 2.02 1thqA1 PRO 50 HD2 0.04 0.04 -0.35 -0.04 3.68 3.38 1thqA1 PRO 50 HD3 0.05 0.20 -0.12 -0.04 3.65 3.74 1thqA1 TRP 51 H 0.46 0.02 0.15 -0.55 7.97 8.06 1thqA1 TRP 51 HA 0.15 0.09 0.49 -0.75 4.62 4.60 1thqA1 TRP 51 HB2 0.13 0.02 0.14 -0.04 3.23 3.49 1thqA1 TRP 51 HB3 0.18 -0.09 0.09 -0.04 3.23 3.37 1thqA1 TRP 51 HD1 0.09 0.03 0.03 -0.04 7.22 7.33 1thqA1 TRP 51 HE1 0.07 -0.01 -0.00 -0.04 10.20 10.22 1thqA1 TRP 51 HE3 0.17 -0.09 -0.45 -0.04 7.59 7.18 1thqA1 TRP 51 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.42 1thqA1 TRP 51 HZ3 0.12 -0.01 -0.42 -0.04 7.13 6.78 1thqA1 TRP 51 HH2 0.10 -0.02 -0.10 -0.04 7.19 7.13 1thqA1 GLY 52 H -0.95 0.10 0.21 -0.55 8.43 7.25 1thqA1 GLY 52 HA2 -0.80 -0.05 0.32 -0.51 4.01 2.97 1thqA1 GLY 52 HA3 0.03 0.26 0.99 -0.51 4.01 4.78 1thqA1 GLY 53 H -0.39 0.44 0.43 -0.55 8.43 8.36 1thqA1 GLY 53 HA2 -0.00 0.14 0.59 -0.51 4.01 4.23 1thqA1 GLY 53 HA3 -0.07 0.06 0.51 -0.51 4.01 4.00 1thqA1 GLY 54 H 0.11 0.61 0.48 -0.55 8.43 9.08 1thqA1 GLY 54 HA2 -0.16 0.14 0.83 -0.51 4.01 4.30 1thqA1 GLY 54 HA3 -0.21 0.00 0.47 -0.51 4.01 3.76 1thqA1 PHE 55 H -0.52 0.55 0.49 -0.55 8.34 8.31 1thqA1 PHE 55 HA 0.39 0.25 0.90 -0.75 4.62 5.41 1thqA1 PHE 55 HB2 0.15 0.03 0.26 -0.04 3.15 3.55 1thqA1 PHE 55 HB3 0.13 0.01 0.16 -0.04 3.06 3.32 1thqA1 PHE 55 HD2 0.03 0.02 -0.15 -0.04 7.28 7.14 1thqA1 PHE 55 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 1thqA1 PHE 55 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1thqA1 GLY 56 H 0.51 0.46 0.45 -0.55 8.43 9.31 1thqA1 GLY 56 HA2 0.22 0.08 0.76 -0.51 4.01 4.55 1thqA1 GLY 56 HA3 0.40 0.05 0.48 -0.51 4.01 4.43 1thqA1 LEU 57 H 0.14 0.66 0.50 -0.55 8.37 9.12 1thqA1 LEU 57 HA 0.18 0.24 1.06 -0.75 4.35 5.08 1thqA1 LEU 57 HB2 -0.00 -0.05 0.15 -0.04 1.64 1.70 1thqA1 LEU 57 HB3 0.03 0.09 0.21 -0.04 1.64 1.93 1thqA1 LEU 57 HG 0.02 -0.11 -0.04 -0.04 1.64 1.47 1thqA1 LEU 57 HD13 -0.19 0.02 0.04 -0.04 0.93 0.76 1thqA1 LEU 57 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 1thqA1 SER 58 H 0.10 0.54 0.41 -0.55 8.46 8.97 1thqA1 SER 58 HA -0.21 0.20 0.77 -0.75 4.49 4.50 1thqA1 SER 58 HB2 -0.45 0.05 0.11 -0.04 3.95 3.62 1thqA1 SER 58 HB3 0.02 -0.00 -0.16 -0.04 3.93 3.74 1thqA1 ARG 59 H -0.42 0.63 0.40 -0.55 8.46 8.52 1thqA1 ARG 59 HA 0.08 0.05 0.58 -0.75 4.34 4.30 1thqA1 ARG 59 HB2 0.04 0.10 0.05 -0.04 1.90 2.05 1thqA1 ARG 59 HB3 -0.01 0.06 0.06 -0.04 1.80 1.86 1thqA1 ARG 59 HG2 -0.09 -0.03 -0.07 -0.04 1.67 1.43 1thqA1 ARG 59 HG3 -0.04 -0.08 -0.24 -0.04 1.67 1.26 1thqA1 ARG 59 HD2 -0.05 0.02 -0.17 -0.04 3.22 2.99 1thqA1 ARG 59 HD3 -0.05 0.20 -0.31 -0.04 3.22 3.02 1thqA1 TRP 60 H 0.36 0.21 0.14 -0.55 7.97 8.13 1thqA1 TRP 60 HA 0.18 0.24 0.83 -0.75 4.62 5.12 1thqA1 TRP 60 HB2 0.12 -0.01 0.11 -0.04 3.23 3.41 1thqA1 TRP 60 HB3 0.11 0.05 -0.03 -0.04 3.23 3.31 1thqA1 TRP 60 HD1 0.21 0.02 -0.10 -0.04 7.22 7.30 1thqA1 TRP 60 HE1 -0.09 0.03 -0.17 -0.04 10.20 9.93 1thqA1 TRP 60 HE3 0.11 0.04 -0.52 -0.04 7.59 7.18 1thqA1 TRP 60 HZ2 -0.37 0.04 -0.18 -0.04 7.44 6.89 1thqA1 TRP 60 HZ3 -0.01 0.01 -0.10 -0.04 7.13 6.98 1thqA1 TRP 60 HH2 -0.46 -0.03 -0.18 -0.04 7.19 6.48 1thqA1 ASP 61 H 0.42 0.61 0.18 -0.55 8.40 9.06 1thqA1 ASP 61 HA 0.17 0.23 0.64 -0.75 4.63 4.93 1thqA1 ASP 61 HB2 0.21 -0.10 0.16 -0.04 2.71 2.94 1thqA1 ASP 61 HB3 0.20 0.11 0.00 -0.04 2.70 2.97 1thqA1 GLU 62 H 0.15 0.18 0.15 -0.55 8.60 8.53 1thqA1 GLU 62 HA 0.12 0.19 0.42 -0.75 4.29 4.27 1thqA1 GLU 62 HB2 0.08 0.05 0.15 -0.04 2.09 2.33 1thqA1 GLU 62 HB3 0.09 0.04 0.13 -0.04 1.99 2.20 1thqA1 GLU 62 HG2 0.11 0.03 -0.29 -0.04 2.34 2.15 1thqA1 GLU 62 HG3 0.08 0.03 -0.01 -0.04 2.34 2.40 1thqA1 LYS 63 H 0.22 -0.03 -0.46 -0.55 8.42 7.60 1thqA1 LYS 63 HA 0.14 0.25 0.81 -0.75 4.32 4.76 1thqA1 LYS 63 HB2 0.27 -0.10 0.04 -0.04 1.87 2.04 1thqA1 LYS 63 HB3 0.21 0.06 0.12 -0.04 1.79 2.14 1thqA1 LYS 63 HG2 0.15 0.06 0.03 -0.04 1.46 1.66 1thqA1 LYS 63 HG3 0.16 -0.04 -0.10 -0.04 1.46 1.43 1thqA1 LYS 63 HD2 0.16 0.01 -0.01 -0.04 1.69 1.80 1thqA1 LYS 63 HD3 0.26 -0.03 -0.01 -0.04 1.68 1.86 1thqA1 LYS 63 HE2 0.26 -0.01 -0.00 -0.04 2.99 3.20 1thqA1 LYS 63 HE3 0.24 0.02 0.03 -0.04 2.99 3.23 1thqA1 GLY 64 H 0.22 0.34 -0.34 -0.55 8.43 8.11 1thqA1 GLY 64 HA2 0.21 0.12 0.25 -0.51 4.01 4.08 1thqA1 GLY 64 HA3 0.13 0.12 0.48 -0.51 4.01 4.23 1thqA1 ASN 65 H 0.32 -0.18 -0.24 -0.55 8.53 7.88 1thqA1 ASN 65 HA 0.24 0.22 0.81 -0.75 4.76 5.28 1thqA1 ASN 65 HB2 0.38 -0.14 0.01 -0.04 2.88 3.08 1thqA1 ASN 65 HB3 -0.08 0.15 0.03 -0.04 2.79 2.86 1thqA1 ASN 65 HD21 0.34 0.04 0.03 -0.04 7.03 7.40 1thqA1 ASN 65 HD22 0.57 -0.04 -0.01 -0.04 7.74 8.22 1thqA1 TRP 66 H -0.07 0.49 0.27 -0.55 7.97 8.11 1thqA1 TRP 66 HA -0.65 0.23 0.68 -0.75 4.62 4.12 1thqA1 TRP 66 HB2 -0.87 0.05 -0.04 -0.04 3.23 2.33 1thqA1 TRP 66 HB3 -0.46 -0.13 0.04 -0.04 3.23 2.63 1thqA1 TRP 66 HD1 -2.37 0.02 -0.18 -0.04 7.22 4.65 1thqA1 TRP 66 HE1 -0.39 -0.00 -0.23 -0.04 10.20 9.53 1thqA1 TRP 66 HE3 -0.27 -0.14 -0.48 -0.04 7.59 6.66 1thqA1 TRP 66 HZ2 0.04 0.02 -0.28 -0.04 7.44 7.18 1thqA1 TRP 66 HZ3 -0.04 -0.08 -0.33 -0.04 7.13 6.63 1thqA1 TRP 66 HH2 0.21 -0.01 -0.27 -0.04 7.19 7.08 1thqA1 HIS 67 H -0.77 0.66 0.39 -0.55 8.41 8.15 1thqA1 HIS 67 HA -0.51 0.28 1.03 -0.75 4.63 4.67 1thqA1 HIS 67 HB2 -0.22 -0.03 0.12 -0.04 3.26 3.09 1thqA1 HIS 67 HB3 0.03 0.04 -0.00 -0.04 3.20 3.22 1thqA1 HIS 67 HD2 0.06 0.10 -0.18 -0.04 6.97 6.90 1thqA1 HIS 67 HE1 0.25 -0.05 -0.08 -0.04 7.75 7.82 1thqA1 GLY 68 H -0.86 0.65 0.37 -0.55 8.43 8.03 1thqA1 GLY 68 HA2 -0.50 0.31 1.12 -0.51 4.01 4.43 1thqA1 GLY 68 HA3 -0.91 -0.04 0.23 -0.51 4.01 2.77 1thqA1 LEU 69 H 0.02 0.75 0.40 -0.55 8.37 8.98 1thqA1 LEU 69 HA 0.04 0.33 1.12 -0.75 4.35 5.09 1thqA1 LEU 69 HB2 0.00 -0.03 0.19 -0.04 1.64 1.76 1thqA1 LEU 69 HB3 -0.01 0.02 0.09 -0.04 1.64 1.70 1thqA1 LEU 69 HG 0.19 -0.06 -0.24 -0.04 1.64 1.49 1thqA1 LEU 69 HD13 0.20 0.05 -0.17 -0.04 0.93 0.96 1thqA1 LEU 69 HD23 0.25 0.00 0.04 -0.04 0.89 1.14 1thqA1 TYR 70 H -0.43 0.52 0.36 -0.55 8.29 8.19 1thqA1 TYR 70 HA -0.07 0.25 1.12 -0.75 4.56 5.10 1thqA1 TYR 70 HB2 -0.60 0.04 -0.13 -0.04 3.06 2.33 1thqA1 TYR 70 HB3 -0.17 -0.03 -0.33 -0.04 2.98 2.41 1thqA1 TYR 70 HD2 -0.17 0.02 -0.41 -0.04 7.15 6.56 1thqA1 TYR 70 HE2 -0.06 0.02 -0.53 -0.04 6.85 6.23 1thqA1 ALA 71 H -0.27 0.68 0.43 -0.55 8.40 8.70 1thqA1 ALA 71 HA -0.20 0.20 0.96 -0.75 4.34 4.54 1thqA1 ALA 71 HB3 -0.39 -0.00 0.14 -0.04 1.41 1.11 1thqA1 MET 72 H -0.13 0.77 0.44 -0.55 8.47 9.00 1thqA1 MET 72 HA -0.31 0.24 1.25 -0.75 4.52 4.94 1thqA1 MET 72 HB2 -0.21 -0.03 -0.01 -0.04 2.15 1.85 1thqA1 MET 72 HB3 -0.73 0.06 -0.03 -0.04 2.03 1.28 1thqA1 MET 72 HG2 -0.41 -0.01 -0.25 -0.04 2.63 1.92 1thqA1 MET 72 HG3 -0.32 -0.11 -0.45 -0.04 2.56 1.64 1thqA1 MET 72 HE3 -1.09 -0.00 -0.26 -0.04 2.10 0.71 1thqA1 ALA 73 H -0.42 0.73 0.44 -0.55 8.40 8.61 1thqA1 ALA 73 HA -0.09 0.16 0.91 -0.75 4.34 4.56 1thqA1 ALA 73 HB3 0.29 -0.01 0.04 -0.04 1.41 1.69 1thqA1 PHE 74 H 0.05 0.59 0.25 -0.55 8.34 8.68 1thqA1 PHE 74 HA 0.49 0.22 0.69 -0.75 4.62 5.27 1thqA1 PHE 74 HB2 -0.02 0.03 -0.00 -0.04 3.15 3.12 1thqA1 PHE 74 HB3 0.10 0.00 0.12 -0.04 3.06 3.24 1thqA1 PHE 74 HD2 0.05 0.19 -0.03 -0.04 7.28 7.46 1thqA1 PHE 74 HE2 0.01 -0.00 -0.16 -0.04 7.38 7.19 1thqA1 PHE 74 HZ -0.20 -0.03 -0.20 -0.04 7.32 6.84 1thqA1 LYS 75 H 0.42 0.28 0.12 -0.55 8.42 8.69 1thqA1 LYS 75 HA -0.03 0.19 0.67 -0.75 4.32 4.39 1thqA1 LYS 75 HB2 -0.23 -0.03 -0.02 -0.04 1.87 1.55 1thqA1 LYS 75 HB3 -0.06 0.05 0.04 -0.04 1.79 1.77 1thqA1 LYS 75 HG2 -0.24 -0.13 -0.15 -0.04 1.46 0.90 1thqA1 LYS 75 HG3 -0.75 0.02 -0.18 -0.04 1.46 0.50 1thqA1 LYS 75 HD2 -0.40 -0.01 -0.02 -0.04 1.69 1.22 1thqA1 LYS 75 HD3 -0.32 0.01 -0.02 -0.04 1.68 1.31 1thqA1 LYS 75 HE2 -1.17 0.02 -0.07 -0.04 2.99 1.73 1thqA1 LYS 75 HE3 -2.65 -0.03 -0.05 -0.04 2.99 0.23 1thqA1 ASP 76 H 0.03 0.55 0.18 -0.55 8.40 8.62 1thqA1 ASP 76 HA 0.01 0.26 0.69 -0.75 4.63 4.85 1thqA1 ASP 76 HB2 0.04 -0.07 0.19 -0.04 2.71 2.83 1thqA1 ASP 76 HB3 -0.02 0.14 0.05 -0.04 2.70 2.83 1thqA1 SER 77 H 0.04 0.17 0.14 -0.55 8.46 8.26 1thqA1 SER 77 HA -0.09 0.17 0.44 -0.75 4.49 4.26 1thqA1 SER 77 HB2 -0.23 -0.04 0.04 -0.04 3.95 3.68 1thqA1 SER 77 HB3 -0.37 0.06 0.08 -0.04 3.93 3.65 1thqA1 TRP 78 H 0.32 -0.04 -0.35 -0.55 7.97 7.36 1thqA1 TRP 78 HA -0.04 0.25 0.76 -0.75 4.62 4.84 1thqA1 TRP 78 HB2 -0.07 -0.12 0.02 -0.04 3.23 3.02 1thqA1 TRP 78 HB3 -0.04 0.06 0.06 -0.04 3.23 3.27 1thqA1 TRP 78 HD1 -0.03 0.03 0.03 -0.04 7.22 7.22 1thqA1 TRP 78 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 1thqA1 TRP 78 HE3 -0.11 -0.12 -0.03 -0.04 7.59 7.29 1thqA1 TRP 78 HZ2 -0.03 0.03 -0.02 -0.04 7.44 7.38 1thqA1 TRP 78 HZ3 -0.13 -0.01 -0.02 -0.04 7.13 6.93 1thqA1 TRP 78 HH2 -0.05 0.02 -0.02 -0.04 7.19 7.10 1thqA1 ASN 79 H 0.04 0.50 -0.41 -0.55 8.53 8.12 1thqA1 ASN 79 HA -0.07 0.09 0.23 -0.75 4.76 4.26 1thqA1 ASN 79 HB2 0.01 0.19 -0.01 -0.04 2.88 3.02 1thqA1 ASN 79 HB3 -0.07 -0.04 0.19 -0.04 2.79 2.83 1thqA1 ASN 79 HD21 -0.04 -0.00 -0.06 -0.04 7.03 6.89 1thqA1 ASN 79 HD22 -0.02 0.00 -0.09 -0.04 7.74 7.59 1thqA1 LYS 80 H 0.09 -0.09 -0.13 -0.55 8.42 7.73 1thqA1 LYS 80 HA 0.10 0.25 0.86 -0.75 4.32 4.77 1thqA1 LYS 80 HB2 0.07 -0.16 0.01 -0.04 1.87 1.75 1thqA1 LYS 80 HB3 0.14 0.08 0.04 -0.04 1.79 2.01 1thqA1 LYS 80 HG2 0.13 0.13 -0.34 -0.04 1.46 1.34 1thqA1 LYS 80 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.29 1thqA1 LYS 80 HD2 0.11 -0.02 0.02 -0.04 1.69 1.76 1thqA1 LYS 80 HD3 0.09 0.10 -0.02 -0.04 1.68 1.81 1thqA1 LYS 80 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1thqA1 LYS 80 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1thqA1 TRP 81 H 0.33 0.13 0.15 -0.55 7.97 8.03 1thqA1 TRP 81 HA 0.04 0.20 0.53 -0.75 4.62 4.64 1thqA1 TRP 81 HB2 0.03 0.02 0.13 -0.04 3.23 3.38 1thqA1 TRP 81 HB3 0.07 -0.06 0.16 -0.04 3.23 3.36 1thqA1 TRP 81 HD1 0.11 0.03 -0.01 -0.04 7.22 7.31 1thqA1 TRP 81 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 1thqA1 TRP 81 HE3 -0.37 -0.07 -0.03 -0.04 7.59 7.08 1thqA1 TRP 81 HZ2 -0.08 0.02 -0.03 -0.04 7.44 7.30 1thqA1 TRP 81 HZ3 -1.04 -0.00 -0.06 -0.04 7.13 5.98 1thqA1 TRP 81 HH2 -0.23 0.02 -0.05 -0.04 7.19 6.89 1thqA1 GLU 82 H -0.07 0.58 0.26 -0.55 8.60 8.82 1thqA1 GLU 82 HA -0.34 0.24 0.93 -0.75 4.29 4.37 1thqA1 GLU 82 HB2 -0.07 -0.09 -0.09 -0.04 2.09 1.79 1thqA1 GLU 82 HB3 0.03 -0.05 -0.18 -0.04 1.99 1.75 1thqA1 GLU 82 HG2 -0.02 0.00 -0.20 -0.04 2.34 2.08 1thqA1 GLU 82 HG3 -0.13 0.08 -0.04 -0.04 2.34 2.20 1thqA1 PRO 83 HA -0.24 0.27 0.84 -0.51 4.44 4.80 1thqA1 PRO 83 HB2 -0.17 0.04 0.00 -0.04 2.28 2.11 1thqA1 PRO 83 HB3 -0.33 -0.01 0.09 -0.04 2.02 1.73 1thqA1 PRO 83 HG2 -0.37 -0.02 0.05 -0.04 2.03 1.65 1thqA1 PRO 83 HG3 -1.07 0.02 -0.00 -0.04 2.03 0.94 1thqA1 PRO 83 HD2 -0.50 0.40 0.31 -0.04 3.68 3.85 1thqA1 PRO 83 HD3 -2.16 0.08 -0.05 -0.04 3.65 1.48 1thqA1 ILE 84 H -0.09 0.57 0.38 -0.55 8.25 8.55 1thqA1 ILE 84 HA -0.05 0.29 0.62 -0.75 4.18 4.29 1thqA1 ILE 84 HB -0.00 0.05 -0.02 -0.04 1.89 1.88 1thqA1 ILE 84 HG12 0.21 -0.07 -0.30 -0.04 1.49 1.29 1thqA1 ILE 84 HG13 0.02 0.14 -0.06 -0.04 1.21 1.27 1thqA1 ILE 84 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.86 1thqA1 ILE 84 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.61 1thqA1 ALA 85 H -0.06 0.70 0.41 -0.55 8.40 8.91 1thqA1 ALA 85 HA -0.34 0.22 0.90 -0.75 4.34 4.37 1thqA1 ALA 85 HB3 -0.12 0.00 0.13 -0.04 1.41 1.39 1thqA1 GLY 86 H -0.97 0.50 0.38 -0.55 8.43 7.79 1thqA1 GLY 86 HA2 -0.14 0.09 0.70 -0.51 4.01 4.15 1thqA1 GLY 86 HA3 -0.28 0.03 0.34 -0.51 4.01 3.58 1thqA1 TYR 87 H 0.19 0.71 0.41 -0.55 8.29 9.05 1thqA1 TYR 87 HA 0.02 0.37 1.19 -0.75 4.56 5.38 1thqA1 TYR 87 HB2 0.00 -0.01 0.11 -0.04 3.06 3.12 1thqA1 TYR 87 HB3 0.09 -0.00 0.26 -0.04 2.98 3.29 1thqA1 TYR 87 HD2 0.13 -0.01 -0.01 -0.04 7.15 7.22 1thqA1 TYR 87 HE2 0.19 -0.04 -0.10 -0.04 6.85 6.86 1thqA1 GLY 88 H -0.30 0.70 0.39 -0.55 8.43 8.67 1thqA1 GLY 88 HA2 -0.08 0.24 1.08 -0.51 4.01 4.73 1thqA1 GLY 88 HA3 0.21 -0.02 0.25 -0.51 4.01 3.94 1thqA1 TRP 89 H -0.12 0.61 0.34 -0.55 7.97 8.24 1thqA1 TRP 89 HA -0.36 0.41 0.94 -0.75 4.62 4.85 1thqA1 TRP 89 HB2 -0.39 0.01 -0.07 -0.04 3.23 2.75 1thqA1 TRP 89 HB3 -0.63 -0.05 0.10 -0.04 3.23 2.62 1thqA1 TRP 89 HD1 -0.90 0.06 -0.06 -0.04 7.22 6.28 1thqA1 TRP 89 HE1 -0.03 -0.06 -0.13 -0.04 10.20 9.94 1thqA1 TRP 89 HE3 0.10 -0.07 -0.02 -0.04 7.59 7.55 1thqA1 TRP 89 HZ2 0.12 -0.00 -0.03 -0.04 7.44 7.48 1thqA1 TRP 89 HZ3 0.23 0.03 0.05 -0.04 7.13 7.40 1thqA1 TRP 89 HH2 0.13 0.02 0.03 -0.04 7.19 7.34 1thqA1 GLU 90 H -0.64 0.56 0.21 -0.55 8.60 8.17 1thqA1 GLU 90 HA -0.64 0.16 0.57 -0.75 4.29 3.63 1thqA1 GLU 90 HB2 -0.12 -0.03 -0.06 -0.04 2.09 1.83 1thqA1 GLU 90 HB3 -0.19 0.01 -0.24 -0.04 1.99 1.53 1thqA1 GLU 90 HG2 -0.07 0.03 -0.33 -0.04 2.34 1.93 1thqA1 GLU 90 HG3 0.04 -0.03 -0.54 -0.04 2.34 1.77 1thqA1 SER 91 H -1.32 0.41 0.25 -0.55 8.46 7.24 1thqA1 SER 91 HA -0.34 0.00 0.72 -0.75 4.49 4.12 1thqA1 SER 91 HB2 -0.05 -0.04 0.20 -0.04 3.95 4.02 1thqA1 SER 91 HB3 -0.12 0.09 0.28 -0.04 3.93 4.13 1thqA1 THR 92 H 0.05 0.17 0.17 -0.55 8.28 8.12 1thqA1 THR 92 HA 0.12 0.27 0.97 -0.75 4.39 4.99 1thqA1 THR 92 HB 0.22 0.18 0.10 -0.04 4.32 4.78 1thqA1 THR 92 HG23 0.18 0.00 -0.11 -0.04 1.22 1.25 1thqA1 TRP 93 H 0.28 0.77 0.46 -0.55 7.97 8.93 1thqA1 TRP 93 HA 0.03 0.12 0.87 -0.75 4.62 4.88 1thqA1 TRP 93 HB2 0.02 -0.01 -0.05 -0.04 3.23 3.15 1thqA1 TRP 93 HB3 0.02 -0.04 0.14 -0.04 3.23 3.30 1thqA1 TRP 93 HD1 0.02 0.04 0.04 -0.04 7.22 7.28 1thqA1 TRP 93 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 1thqA1 TRP 93 HE3 0.00 -0.01 -0.03 -0.04 7.59 7.52 1thqA1 TRP 93 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1thqA1 TRP 93 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.04 1thqA1 TRP 93 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1thqA1 ARG 94 H 0.03 0.17 0.05 -0.55 8.46 8.16 1thqA1 ARG 94 HA -0.17 0.32 0.94 -0.75 4.34 4.67 1thqA1 ARG 94 HB2 -0.07 -0.09 0.23 -0.04 1.90 1.93 1thqA1 ARG 94 HB3 -0.10 0.11 0.22 -0.04 1.80 1.98 1thqA1 ARG 94 HG2 -0.05 0.16 -0.00 -0.04 1.67 1.74 1thqA1 ARG 94 HG3 -0.02 -0.15 -0.36 -0.04 1.67 1.11 1thqA1 ARG 94 HD2 -0.11 -0.09 -0.00 -0.04 3.22 2.98 1thqA1 ARG 94 HD3 -0.16 0.15 0.06 -0.04 3.22 3.24 1thqA1 PRO 95 HA -0.53 0.13 0.39 -0.51 4.44 3.92 1thqA1 PRO 95 HB2 -0.84 -0.00 -0.00 -0.04 2.28 1.40 1thqA1 PRO 95 HB3 -2.70 -0.00 0.02 -0.04 2.02 -0.70 1thqA1 PRO 95 HG2 -0.65 0.01 -0.06 -0.04 2.03 1.29 1thqA1 PRO 95 HG3 -1.43 0.02 -0.03 -0.04 2.03 0.54 1thqA1 PRO 95 HD2 -0.38 0.18 0.03 -0.04 3.68 3.47 1thqA1 PRO 95 HD3 -0.72 0.13 -0.31 -0.04 3.65 2.71 1thqA1 LEU 96 H -0.24 0.19 -0.26 -0.55 8.37 7.51 1thqA1 LEU 96 HA -0.17 0.18 0.75 -0.75 4.35 4.36 1thqA1 LEU 96 HB2 -0.09 0.13 -0.01 -0.04 1.64 1.63 1thqA1 LEU 96 HB3 -0.19 -0.12 0.09 -0.04 1.64 1.38 1thqA1 LEU 96 HG -0.32 0.01 -0.06 -0.04 1.64 1.23 1thqA1 LEU 96 HD13 -0.72 0.00 -0.01 -0.04 0.93 0.16 1thqA1 LEU 96 HD23 -0.28 0.03 -0.21 -0.04 0.89 0.39 1thqA1 ALA 97 H -0.07 0.11 0.13 -0.55 8.40 8.02 1thqA1 ALA 97 HA -0.03 0.11 0.26 -0.75 4.34 3.92 1thqA1 ALA 97 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 1thqA1 ASP 98 H 0.06 0.02 -0.21 -0.55 8.40 7.73 1thqA1 ASP 98 HA 0.04 0.11 0.79 -0.75 4.63 4.82 1thqA1 ASP 98 HB2 0.20 0.02 0.08 -0.04 2.71 2.96 1thqA1 ASP 98 HB3 0.49 -0.02 0.14 -0.04 2.70 3.28 1thqA1 GLU 99 H -0.04 0.19 0.14 -0.55 8.60 8.35 1thqA1 GLU 99 HA -0.07 0.20 0.25 -0.75 4.29 3.92 1thqA1 GLU 99 HB2 -0.09 0.04 0.12 -0.04 2.09 2.12 1thqA1 GLU 99 HB3 -0.06 0.04 0.12 -0.04 1.99 2.05 1thqA1 GLU 99 HG2 -0.15 0.02 -0.30 -0.04 2.34 1.87 1thqA1 GLU 99 HG3 -0.11 0.02 -0.03 -0.04 2.34 2.18 1thqA1 ASN 100 H -0.22 -0.05 -0.44 -0.55 8.53 7.28 1thqA1 ASN 100 HA -0.37 0.12 0.50 -0.75 4.76 4.25 1thqA1 ASN 100 HB2 -1.11 -0.02 0.02 -0.04 2.88 1.73 1thqA1 ASN 100 HB3 -1.58 -0.08 0.03 -0.04 2.79 1.12 1thqA1 ASN 100 HD21 -0.15 0.03 -0.00 -0.04 7.03 6.87 1thqA1 ASN 100 HD22 -0.19 -0.04 0.00 -0.04 7.74 7.47 1thqA1 PHE 101 H -0.07 0.31 -0.15 -0.55 8.34 7.88 1thqA1 PHE 101 HA -0.22 0.23 0.87 -0.75 4.62 4.74 1thqA1 PHE 101 HB2 -0.13 0.01 0.15 -0.04 3.15 3.13 1thqA1 PHE 101 HB3 -0.14 -0.00 0.02 -0.04 3.06 2.89 1thqA1 PHE 101 HD2 -0.01 0.11 0.06 -0.04 7.28 7.40 1thqA1 PHE 101 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.35 1thqA1 PHE 101 HZ -0.07 -0.01 -0.01 -0.04 7.32 7.19 1thqA1 HIS 102 H -0.37 0.54 0.42 -0.55 8.41 8.46 1thqA1 HIS 102 HA -0.05 0.34 1.05 -0.75 4.63 5.22 1thqA1 HIS 102 HB2 -0.03 -0.02 -0.01 -0.04 3.26 3.16 1thqA1 HIS 102 HB3 -0.19 0.10 -0.16 -0.04 3.20 2.91 1thqA1 HIS 102 HD2 0.03 -0.07 -0.30 -0.04 6.97 6.59 1thqA1 HIS 102 HE1 -0.14 0.47 -0.13 -0.04 7.75 7.91 1thqA1 LEU 103 H 0.15 0.66 0.46 -0.55 8.37 9.09 1thqA1 LEU 103 HA 0.08 0.31 1.02 -0.75 4.35 5.00 1thqA1 LEU 103 HB2 0.30 -0.05 0.15 -0.04 1.64 2.00 1thqA1 LEU 103 HB3 0.16 0.01 0.18 -0.04 1.64 1.95 1thqA1 LEU 103 HG 0.03 0.09 -0.02 -0.04 1.64 1.70 1thqA1 LEU 103 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.69 1thqA1 LEU 103 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 1thqA1 GLY 104 H 0.06 0.53 0.43 -0.55 8.43 8.90 1thqA1 GLY 104 HA2 0.05 0.37 1.03 -0.51 4.01 4.95 1thqA1 GLY 104 HA3 0.01 -0.05 0.15 -0.51 4.01 3.61 1thqA1 LEU 105 H -0.09 0.62 0.31 -0.55 8.37 8.66 1thqA1 LEU 105 HA 0.01 0.28 0.93 -0.75 4.35 4.82 1thqA1 LEU 105 HB2 0.02 -0.02 -0.10 -0.04 1.64 1.50 1thqA1 LEU 105 HB3 0.02 -0.04 0.18 -0.04 1.64 1.75 1thqA1 LEU 105 HG 0.05 0.03 0.17 -0.04 1.64 1.85 1thqA1 LEU 105 HD13 0.04 -0.02 0.02 -0.04 0.93 0.92 1thqA1 LEU 105 HD23 0.12 0.01 0.07 -0.04 0.89 1.04 1thqA1 GLY 106 H 0.09 0.63 0.31 -0.55 8.43 8.92 1thqA1 GLY 106 HA2 0.41 0.00 0.51 -0.51 4.01 4.42 1thqA1 GLY 106 HA3 0.09 0.34 0.74 -0.51 4.01 4.67 1thqA1 PHE 107 H 0.08 0.59 0.46 -0.55 8.34 8.91 1thqA1 PHE 107 HA 0.19 0.10 0.89 -0.75 4.62 5.05 1thqA1 PHE 107 HB2 0.18 0.09 0.09 -0.04 3.15 3.46 1thqA1 PHE 107 HB3 0.20 0.02 -0.23 -0.04 3.06 3.01 1thqA1 PHE 107 HD2 0.32 0.01 -0.27 -0.04 7.28 7.29 1thqA1 PHE 107 HE2 0.09 -0.01 -0.08 -0.04 7.38 7.35 1thqA1 PHE 107 HZ 0.08 -0.03 -0.06 -0.04 7.32 7.27 1thqA1 THR 108 H 0.36 0.76 0.37 -0.55 8.28 9.22 1thqA1 THR 108 HA 0.13 0.26 1.03 -0.75 4.39 5.06 1thqA1 THR 108 HB 0.21 -0.06 -0.08 -0.04 4.32 4.36 1thqA1 THR 108 HG23 0.19 0.00 -0.12 -0.04 1.22 1.24 1thqA1 ALA 109 H 0.41 0.50 0.31 -0.55 8.40 9.07 1thqA1 ALA 109 HA 0.29 0.25 1.09 -0.75 4.34 5.22 1thqA1 ALA 109 HB3 0.49 -0.01 0.16 -0.04 1.41 2.00 1thqA1 GLY 110 H 0.16 0.75 0.39 -0.55 8.43 9.19 1thqA1 GLY 110 HA2 0.06 0.13 1.13 -0.51 4.01 4.81 1thqA1 GLY 110 HA3 0.10 -0.01 0.26 -0.51 4.01 3.85 1thqA1 VAL 111 H -0.00 0.80 0.47 -0.55 8.24 8.95 1thqA1 VAL 111 HA 0.04 0.31 0.95 -0.75 4.13 4.67 1thqA1 VAL 111 HB 0.01 -0.03 0.12 -0.04 2.12 2.17 1thqA1 VAL 111 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 1thqA1 VAL 111 HG23 0.04 -0.02 -0.17 -0.04 0.95 0.76 1thqA1 THR 112 H 0.02 0.62 0.35 -0.55 8.28 8.72 1thqA1 THR 112 HA -0.06 0.24 0.80 -0.75 4.39 4.63 1thqA1 THR 112 HB -0.06 -0.08 -0.08 -0.04 4.32 4.06 1thqA1 THR 112 HG23 -0.04 0.00 -0.16 -0.04 1.22 0.98 1thqA1 ALA 113 H -0.10 0.45 0.22 -0.55 8.40 8.43 1thqA1 ALA 113 HA 0.04 0.20 0.52 -0.75 4.34 4.36 1thqA1 ALA 113 HB3 0.11 -0.05 -0.22 -0.04 1.41 1.21 1thqA1 ARG 114 H -0.11 0.23 0.11 -0.55 8.46 8.14 1thqA1 ARG 114 HA -0.37 0.28 0.97 -0.75 4.34 4.47 1thqA1 ARG 114 HB2 -0.56 -0.02 0.05 -0.04 1.90 1.33 1thqA1 ARG 114 HB3 -0.52 -0.10 0.03 -0.04 1.80 1.17 1thqA1 ARG 114 HG2 -0.31 0.03 -0.06 -0.04 1.67 1.28 1thqA1 ARG 114 HG3 -0.23 0.02 -0.51 -0.04 1.67 0.91 1thqA1 ARG 114 HD2 -0.39 0.06 -0.09 -0.04 3.22 2.77 1thqA1 ARG 114 HD3 -1.07 -0.05 -0.04 -0.04 3.22 2.02 1thqA1 ASP 115 H -0.57 0.28 0.15 -0.55 8.40 7.72 1thqA1 ASP 115 HA -1.13 0.10 0.34 -0.75 4.63 3.19 1thqA1 ASP 115 HB2 -0.14 0.11 0.13 -0.04 2.71 2.77 1thqA1 ASP 115 HB3 -0.28 -0.06 0.10 -0.04 2.70 2.42 1thqA1 ASN 116 H -0.50 0.04 -0.21 -0.55 8.53 7.32 1thqA1 ASN 116 HA -0.33 0.11 0.37 -0.75 4.76 4.16 1thqA1 ASN 116 HB2 -0.75 -0.01 -0.02 -0.04 2.88 2.06 1thqA1 ASN 116 HB3 -0.39 0.06 0.04 -0.04 2.79 2.46 1thqA1 ASN 116 HD21 -0.68 -0.02 0.01 -0.04 7.03 6.29 1thqA1 ASN 116 HD22 -0.53 0.01 0.01 -0.04 7.74 7.19 1thqA1 TRP 117 H -0.23 0.22 -0.39 -0.55 7.97 7.02 1thqA1 TRP 117 HA -0.11 0.22 0.85 -0.75 4.62 4.83 1thqA1 TRP 117 HB2 -0.11 -0.05 0.12 -0.04 3.23 3.15 1thqA1 TRP 117 HB3 -0.07 0.05 0.20 -0.04 3.23 3.37 1thqA1 TRP 117 HD1 -0.10 0.22 -0.31 -0.04 7.22 6.99 1thqA1 TRP 117 HE1 -0.05 0.01 -0.06 -0.04 10.20 10.06 1thqA1 TRP 117 HE3 -0.04 0.04 -0.01 -0.04 7.59 7.54 1thqA1 TRP 117 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.39 1thqA1 TRP 117 HZ3 0.01 0.04 -0.02 -0.04 7.13 7.12 1thqA1 TRP 117 HH2 0.02 0.02 -0.00 -0.04 7.19 7.18 1thqA1 ASN 118 H -0.06 0.39 -0.32 -0.55 8.53 7.99 1thqA1 ASN 118 HA 0.01 0.06 0.30 -0.75 4.76 4.37 1thqA1 ASN 118 HB2 0.06 0.08 -0.16 -0.04 2.88 2.82 1thqA1 ASN 118 HB3 0.07 -0.01 0.14 -0.04 2.79 2.95 1thqA1 ASN 118 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1thqA1 ASN 118 HD22 0.03 0.00 -0.04 -0.04 7.74 7.69 1thqA1 TYR 119 H -0.28 0.51 -0.33 -0.55 8.29 7.64 1thqA1 TYR 119 HA -0.01 -0.21 0.11 -0.75 4.56 3.69 1thqA1 TYR 119 HB2 0.09 0.15 -0.35 -0.04 3.06 2.90 1thqA1 TYR 119 HB3 0.05 0.01 0.04 -0.04 2.98 3.04 1thqA1 TYR 119 HD2 -0.06 0.02 -0.30 -0.04 7.15 6.77 1thqA1 TYR 119 HE2 -0.16 0.12 -0.02 -0.04 6.85 6.75 1thqA1 ILE 120 H 0.13 0.34 -0.30 -0.55 8.25 7.87 1thqA1 ILE 120 HA 0.09 0.06 0.46 -0.75 4.18 4.03 1thqA1 ILE 120 HB 0.06 0.01 0.10 -0.04 1.89 2.02 1thqA1 ILE 120 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.38 1thqA1 ILE 120 HG13 0.05 0.20 0.03 -0.04 1.21 1.45 1thqA1 ILE 120 HG23 0.12 0.01 0.03 -0.04 0.93 1.04 1thqA1 ILE 120 HD13 0.02 -0.03 0.05 -0.04 0.88 0.87 1thqA1 PRO 121 HA 0.06 0.18 0.52 -0.51 4.44 4.70 1thqA1 PRO 121 HB2 0.04 -0.03 0.08 -0.04 2.28 2.32 1thqA1 PRO 121 HB3 0.04 0.00 0.08 -0.04 2.02 2.11 1thqA1 PRO 121 HG2 0.04 -0.02 0.10 -0.04 2.03 2.11 1thqA1 PRO 121 HG3 0.06 0.07 0.10 -0.04 2.03 2.21 1thqA1 PRO 121 HD2 0.05 0.03 0.23 -0.04 3.68 3.95 1thqA1 PRO 121 HD3 0.07 0.15 0.27 -0.04 3.65 4.09 1thqA1 LEU 122 H 0.06 0.62 0.42 -0.55 8.37 8.93 1thqA1 LEU 122 HA 0.07 0.17 0.82 -0.75 4.35 4.65 1thqA1 LEU 122 HB2 0.13 -0.09 -0.01 -0.04 1.64 1.63 1thqA1 LEU 122 HB3 0.14 0.00 0.08 -0.04 1.64 1.82 1thqA1 LEU 122 HG 0.16 0.34 -0.26 -0.04 1.64 1.84 1thqA1 LEU 122 HD13 0.31 -0.06 -0.13 -0.04 0.93 1.00 1thqA1 LEU 122 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.97 1thqA1 PRO 123 HA 0.07 0.28 0.71 -0.51 4.44 4.99 1thqA1 PRO 123 HB2 0.08 -0.01 -0.02 -0.04 2.28 2.29 1thqA1 PRO 123 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 1thqA1 PRO 123 HG2 0.07 0.00 0.10 -0.04 2.03 2.16 1thqA1 PRO 123 HG3 0.04 0.02 0.08 -0.04 2.03 2.14 1thqA1 PRO 123 HD2 0.07 0.08 0.25 -0.04 3.68 4.04 1thqA1 PRO 123 HD3 0.05 0.17 0.14 -0.04 3.65 3.96 1thqA1 VAL 124 H 0.09 0.62 0.34 -0.55 8.24 8.74 1thqA1 VAL 124 HA 0.15 0.11 0.67 -0.75 4.13 4.30 1thqA1 VAL 124 HB 0.03 -0.08 -0.11 -0.04 2.12 1.92 1thqA1 VAL 124 HG13 -0.11 -0.00 -0.16 -0.04 0.97 0.66 1thqA1 VAL 124 HG23 -0.05 0.03 -0.29 -0.04 0.95 0.60 1thqA1 LEU 125 H 0.17 0.27 0.14 -0.55 8.37 8.40 1thqA1 LEU 125 HA 0.20 0.35 0.97 -0.75 4.35 5.12 1thqA1 LEU 125 HB2 0.10 -0.02 -0.01 -0.04 1.64 1.67 1thqA1 LEU 125 HB3 0.10 -0.03 0.15 -0.04 1.64 1.82 1thqA1 LEU 125 HG 0.00 -0.04 0.01 -0.04 1.64 1.56 1thqA1 LEU 125 HD13 0.06 0.00 -0.19 -0.04 0.93 0.76 1thqA1 LEU 125 HD23 0.15 0.06 0.03 -0.04 0.89 1.09 1thqA1 LEU 126 H 0.23 0.59 0.35 -0.55 8.37 8.99 1thqA1 LEU 126 HA 0.15 0.20 1.00 -0.75 4.35 4.94 1thqA1 LEU 126 HB2 0.14 -0.05 -0.01 -0.04 1.64 1.68 1thqA1 LEU 126 HB3 0.11 0.11 0.10 -0.04 1.64 1.91 1thqA1 LEU 126 HG 0.05 -0.16 -0.47 -0.04 1.64 1.02 1thqA1 LEU 126 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.68 1thqA1 LEU 126 HD23 -0.00 0.05 0.09 -0.04 0.89 0.99 1thqA1 PRO 127 HA 0.25 0.21 0.83 -0.51 4.44 5.22 1thqA1 PRO 127 HB2 0.16 0.05 0.10 -0.04 2.28 2.55 1thqA1 PRO 127 HB3 0.17 0.03 0.20 -0.04 2.02 2.37 1thqA1 PRO 127 HG2 0.21 -0.23 0.21 -0.04 2.03 2.18 1thqA1 PRO 127 HG3 0.22 0.04 0.17 -0.04 2.03 2.42 1thqA1 PRO 127 HD2 0.13 0.22 0.40 -0.04 3.68 4.40 1thqA1 PRO 127 HD3 0.16 0.14 0.31 -0.04 3.65 4.22 1thqA1 LEU 128 H 0.18 0.55 0.18 -0.55 8.37 8.74 1thqA1 LEU 128 HA 0.10 0.42 0.87 -0.75 4.35 4.98 1thqA1 LEU 128 HB2 0.11 -0.14 -0.22 -0.04 1.64 1.35 1thqA1 LEU 128 HB3 0.05 0.02 -0.17 -0.04 1.64 1.51 1thqA1 LEU 128 HG 0.20 -0.07 -0.52 -0.04 1.64 1.21 1thqA1 LEU 128 HD13 0.19 0.01 -0.24 -0.04 0.93 0.85 1thqA1 LEU 128 HD23 0.30 0.05 -0.15 -0.04 0.89 1.04 1thqA1 ALA 129 H -0.07 0.59 0.33 -0.55 8.40 8.70 1thqA1 ALA 129 HA -0.01 0.28 0.73 -0.75 4.34 4.58 1thqA1 ALA 129 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 1thqA1 SER 130 H -0.02 0.51 0.36 -0.55 8.46 8.77 1thqA1 SER 130 HA -0.09 0.24 0.77 -0.75 4.49 4.65 1thqA1 SER 130 HB2 -0.17 0.09 -0.09 -0.04 3.95 3.74 1thqA1 SER 130 HB3 -0.23 -0.04 -0.27 -0.04 3.93 3.35 1thqA1 VAL 131 H 0.01 0.69 0.40 -0.55 8.24 8.79 1thqA1 VAL 131 HA -0.02 0.30 0.90 -0.75 4.13 4.55 1thqA1 VAL 131 HB -0.00 -0.05 0.18 -0.04 2.12 2.21 1thqA1 VAL 131 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 1thqA1 VAL 131 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.86 1thqA1 GLY 132 H -0.35 0.70 0.44 -0.55 8.43 8.67 1thqA1 GLY 132 HA2 -0.15 0.07 0.83 -0.51 4.01 4.26 1thqA1 GLY 132 HA3 -0.32 0.06 0.42 -0.51 4.01 3.66 1thqA1 TYR 133 H -0.11 0.64 0.27 -0.55 8.29 8.53 1thqA1 TYR 133 HA -0.48 0.25 0.76 -0.75 4.56 4.33 1thqA1 TYR 133 HB2 -0.46 -0.02 -0.04 -0.04 3.06 2.50 1thqA1 TYR 133 HB3 -0.26 -0.01 0.15 -0.04 2.98 2.82 1thqA1 TYR 133 HD2 -1.34 0.01 -0.13 -0.04 7.15 5.65 1thqA1 TYR 133 HE2 -0.43 -0.02 -0.05 -0.04 6.85 6.31 1thqA1 GLY 134 H -0.45 0.68 0.19 -0.55 8.43 8.31 1thqA1 GLY 134 HA2 -0.22 0.04 0.34 -0.51 4.01 3.66 1thqA1 GLY 134 HA3 -0.21 0.02 0.46 -0.51 4.01 3.76 1thqA1 PRO 135 HA -0.03 0.12 0.48 -0.51 4.44 4.50 1thqA1 PRO 135 HB2 -0.16 0.05 0.25 -0.04 2.28 2.37 1thqA1 PRO 135 HB3 -0.12 0.05 0.10 -0.04 2.02 2.01 1thqA1 PRO 135 HG2 -0.04 0.02 0.03 -0.04 2.03 2.00 1thqA1 PRO 135 HG3 -0.06 0.00 0.08 -0.04 2.03 2.01 1thqA1 PRO 135 HD2 -0.01 0.17 0.28 -0.04 3.68 4.07 1thqA1 PRO 135 HD3 -0.07 0.04 0.20 -0.04 3.65 3.79 1thqA1 VAL 136 H -0.01 0.48 -0.41 -0.55 8.24 7.76 1thqA1 VAL 136 HA -0.14 0.23 1.01 -0.75 4.13 4.48 1thqA1 VAL 136 HB 0.01 0.02 0.19 -0.04 2.12 2.30 1thqA1 VAL 136 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1thqA1 VAL 136 HG23 0.12 -0.01 -0.07 -0.04 0.95 0.95 1thqA1 THR 137 H -0.29 0.51 0.29 -0.55 8.28 8.24 1thqA1 THR 137 HA -0.10 0.13 1.03 -0.75 4.39 4.71 1thqA1 THR 137 HB -0.20 -0.02 0.01 -0.04 4.32 4.08 1thqA1 THR 137 HG23 -0.15 -0.02 -0.41 -0.04 1.22 0.60 1thqA1 PHE 138 H 0.01 0.72 0.42 -0.55 8.34 8.94 1thqA1 PHE 138 HA -0.26 0.22 0.96 -0.75 4.62 4.78 1thqA1 PHE 138 HB2 -0.14 -0.02 0.12 -0.04 3.15 3.07 1thqA1 PHE 138 HB3 -0.15 0.04 0.29 -0.04 3.06 3.20 1thqA1 PHE 138 HD2 -0.12 -0.03 -0.10 -0.04 7.28 6.99 1thqA1 PHE 138 HE2 -0.03 -0.02 -0.14 -0.04 7.38 7.15 1thqA1 PHE 138 HZ 0.03 -0.02 -0.13 -0.04 7.32 7.17 1thqA1 GLN 139 H -0.93 0.70 0.33 -0.55 8.47 8.02 1thqA1 GLN 139 HA -0.48 0.24 1.08 -0.75 4.36 4.45 1thqA1 GLN 139 HB2 -0.41 -0.05 -0.28 -0.04 2.15 1.37 1thqA1 GLN 139 HB3 -0.88 -0.00 -0.09 -0.04 2.02 1.01 1thqA1 GLN 139 HG2 -0.32 0.02 -0.21 -0.04 2.40 1.85 1thqA1 GLN 139 HG3 -0.30 0.04 -0.14 -0.04 2.39 1.95 1thqA1 GLN 139 HE21 -0.96 -0.02 -0.30 -0.04 6.97 5.65 1thqA1 GLN 139 HE22 -0.27 -0.02 -0.30 -0.04 7.69 7.06 1thqA1 MET 140 H -0.54 0.59 0.42 -0.55 8.47 8.40 1thqA1 MET 140 HA -1.24 0.21 1.11 -0.75 4.52 3.85 1thqA1 MET 140 HB2 -0.23 0.05 -0.02 -0.04 2.15 1.91 1thqA1 MET 140 HB3 -0.56 -0.05 -0.31 -0.04 2.03 1.07 1thqA1 MET 140 HG2 -0.17 0.07 -0.10 -0.04 2.63 2.39 1thqA1 MET 140 HG3 -0.10 -0.04 -0.30 -0.04 2.56 2.08 1thqA1 MET 140 HE3 -0.22 -0.01 -0.15 -0.04 2.10 1.68 1thqA1 THR 141 H 0.00 0.58 0.40 -0.55 8.28 8.71 1thqA1 THR 141 HA 0.12 0.17 0.70 -0.75 4.39 4.63 1thqA1 THR 141 HB 0.34 0.01 -0.14 -0.04 4.32 4.49 1thqA1 THR 141 HG23 0.24 -0.01 -0.14 -0.04 1.22 1.28 1thqA1 TYR 142 H 0.20 0.27 0.17 -0.55 8.29 8.38 1thqA1 TYR 142 HA -0.15 0.20 0.86 -0.75 4.56 4.72 1thqA1 TYR 142 HB2 0.07 0.00 0.02 -0.04 3.06 3.11 1thqA1 TYR 142 HB3 0.03 -0.02 0.14 -0.04 2.98 3.09 1thqA1 TYR 142 HD2 -0.54 0.01 -0.14 -0.04 7.15 6.44 1thqA1 TYR 142 HE2 -0.24 -0.03 -0.12 -0.04 6.85 6.42 1thqA1 ILE 143 H -0.42 0.68 0.21 -0.55 8.25 8.16 1thqA1 ILE 143 HA -0.24 0.17 0.80 -0.75 4.18 4.16 1thqA1 ILE 143 HB -0.30 -0.05 0.22 -0.04 1.89 1.72 1thqA1 ILE 143 HG12 -0.16 -0.00 -0.07 -0.04 1.49 1.21 1thqA1 ILE 143 HG13 -0.29 0.05 -0.05 -0.04 1.21 0.88 1thqA1 ILE 143 HG23 -0.17 0.03 -0.07 -0.04 0.93 0.68 1thqA1 ILE 143 HD13 -0.20 0.01 -0.14 -0.04 0.88 0.51 1thqA1 PRO 144 HA -0.51 0.08 0.53 -0.51 4.44 4.02 1thqA1 PRO 144 HB2 -0.06 -0.12 0.09 -0.04 2.28 2.15 1thqA1 PRO 144 HB3 0.05 0.09 0.15 -0.04 2.02 2.27 1thqA1 PRO 144 HG2 0.03 -0.02 0.13 -0.04 2.03 2.13 1thqA1 PRO 144 HG3 0.06 0.13 0.17 -0.04 2.03 2.35 1thqA1 PRO 144 HD2 0.13 0.09 0.32 -0.04 3.68 4.17 1thqA1 PRO 144 HD3 -0.11 0.40 0.35 -0.04 3.65 4.25 1thqA1 GLY 145 H -0.01 0.20 0.21 -0.55 8.43 8.28 1thqA1 GLY 145 HA2 -0.04 0.10 0.39 -0.51 4.01 3.94 1thqA1 GLY 145 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 1thqA1 THR 146 H -0.12 -0.01 -0.53 -0.55 8.28 7.07 1thqA1 THR 146 HA -0.11 0.08 0.49 -0.75 4.39 4.09 1thqA1 THR 146 HB -0.32 0.03 0.04 -0.04 4.32 4.03 1thqA1 THR 146 HG23 -0.11 -0.02 0.01 -0.04 1.22 1.07 1thqA1 TYR 147 H -0.07 0.31 -0.25 -0.55 8.29 7.73 1thqA1 TYR 147 HA -0.00 0.09 0.68 -0.75 4.56 4.57 1thqA1 TYR 147 HB2 -0.11 0.07 -0.01 -0.04 3.06 2.97 1thqA1 TYR 147 HB3 -0.08 0.08 -0.05 -0.04 2.98 2.89 1thqA1 TYR 147 HD2 -0.06 0.02 0.02 -0.04 7.15 7.09 1thqA1 TYR 147 HE2 -0.00 0.06 0.03 -0.04 6.85 6.89 1thqA1 ASN 148 H 0.12 0.09 0.09 -0.55 8.53 8.28 1thqA1 ASN 148 HA 0.03 0.05 0.50 -0.75 4.76 4.59 1thqA1 ASN 148 HB2 0.05 0.03 0.11 -0.04 2.88 3.02 1thqA1 ASN 148 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.80 1thqA1 ASN 148 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 1thqA1 ASN 148 HD22 -0.02 -0.03 -0.12 -0.04 7.74 7.54 1thqA1 ASN 149 H 0.01 0.09 0.14 -0.55 8.53 8.23 1thqA1 ASN 149 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1thqA1 ASN 149 HB2 -0.05 0.12 0.04 -0.04 2.88 2.95 1thqA1 ASN 149 HB3 -0.03 0.03 0.19 -0.04 2.79 2.94 1thqA1 ASN 149 HD21 -0.06 -0.05 -0.01 -0.04 7.03 6.86 1thqA1 ASN 149 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.60 1thqA1 GLY 150 H -0.02 0.15 -0.23 -0.55 8.43 7.78 1thqA1 GLY 150 HA2 -0.14 0.14 0.60 -0.51 4.01 4.10 1thqA1 GLY 150 HA3 -0.06 0.14 0.12 -0.51 4.01 3.70 1thqA1 ASN 151 H -0.23 0.18 -0.41 -0.55 8.53 7.53 1thqA1 ASN 151 HA -0.12 -0.04 0.36 -0.75 4.76 4.20 1thqA1 ASN 151 HB2 0.00 -0.11 0.05 -0.04 2.88 2.78 1thqA1 ASN 151 HB3 0.00 0.19 0.29 -0.04 2.79 3.23 1thqA1 ASN 151 HD21 0.06 0.02 0.07 -0.04 7.03 7.14 1thqA1 ASN 151 HD22 0.09 0.03 0.10 -0.04 7.74 7.92 1thqA1 VAL 152 H -0.38 0.33 0.04 -0.55 8.24 7.68 1thqA1 VAL 152 HA -0.41 0.03 1.06 -0.75 4.13 4.06 1thqA1 VAL 152 HB -0.21 0.10 -0.08 -0.04 2.12 1.89 1thqA1 VAL 152 HG13 -0.68 0.03 -0.34 -0.04 0.97 -0.06 1thqA1 VAL 152 HG23 -0.17 -0.03 -0.13 -0.04 0.95 0.58 1thqA1 TYR 153 H -0.55 0.67 0.37 -0.55 8.29 8.22 1thqA1 TYR 153 HA -0.27 0.22 1.02 -0.75 4.56 4.77 1thqA1 TYR 153 HB2 -2.50 -0.03 0.12 -0.04 3.06 0.60 1thqA1 TYR 153 HB3 -1.26 0.04 0.03 -0.04 2.98 1.75 1thqA1 TYR 153 HD2 -0.73 0.12 -0.09 -0.04 7.15 6.40 1thqA1 TYR 153 HE2 -0.15 -0.08 -0.02 -0.04 6.85 6.56 1thqA1 PHE 154 H 0.07 0.54 0.32 -0.55 8.34 8.72 1thqA1 PHE 154 HA 0.04 0.21 1.01 -0.75 4.62 5.13 1thqA1 PHE 154 HB2 -0.08 0.01 -0.19 -0.04 3.15 2.85 1thqA1 PHE 154 HB3 0.07 -0.07 0.06 -0.04 3.06 3.08 1thqA1 PHE 154 HD2 0.20 -0.03 -0.16 -0.04 7.28 7.25 1thqA1 PHE 154 HE2 0.06 -0.02 -0.11 -0.04 7.38 7.27 1thqA1 PHE 154 HZ 0.04 0.08 -0.09 -0.04 7.32 7.30 1thqA1 ALA 155 H -0.30 0.70 0.42 -0.55 8.40 8.68 1thqA1 ALA 155 HA -0.64 0.24 1.16 -0.75 4.34 4.34 1thqA1 ALA 155 HB3 -0.48 -0.01 -0.03 -0.04 1.41 0.84 1thqA1 TRP 156 H -1.09 0.78 0.44 -0.55 7.97 7.54 1thqA1 TRP 156 HA -0.10 0.05 0.89 -0.75 4.62 4.70 1thqA1 TRP 156 HB2 0.08 0.09 -0.27 -0.04 3.23 3.09 1thqA1 TRP 156 HB3 0.11 -0.04 -0.27 -0.04 3.23 2.99 1thqA1 TRP 156 HD1 0.02 0.07 -0.61 -0.04 7.22 6.67 1thqA1 TRP 156 HE1 0.09 -0.03 -0.27 -0.04 10.20 9.94 1thqA1 TRP 156 HE3 0.24 -0.05 -0.43 -0.04 7.59 7.31 1thqA1 TRP 156 HZ2 -0.07 -0.03 -0.28 -0.04 7.44 7.02 1thqA1 TRP 156 HZ3 0.17 0.02 -0.15 -0.04 7.13 7.13 1thqA1 TRP 156 HH2 -0.03 0.02 -0.29 -0.04 7.19 6.85 1thqA1 MET 157 H 0.14 0.67 0.31 -0.55 8.47 9.05 1thqA1 MET 157 HA -0.22 0.29 1.12 -0.75 4.52 4.95 1thqA1 MET 157 HB2 -0.04 -0.01 0.16 -0.04 2.15 2.21 1thqA1 MET 157 HB3 -0.78 0.00 0.04 -0.04 2.03 1.25 1thqA1 MET 157 HG2 0.09 -0.00 -0.00 -0.04 2.63 2.68 1thqA1 MET 157 HG3 0.13 -0.01 0.00 -0.04 2.56 2.64 1thqA1 MET 157 HE3 -0.11 0.01 -0.15 -0.04 2.10 1.81 1thqA1 ARG 158 H -0.33 0.70 0.34 -0.55 8.46 8.62 1thqA1 ARG 158 HA -0.23 0.32 1.07 -0.75 4.34 4.74 1thqA1 ARG 158 HB2 -0.02 -0.04 -0.15 -0.04 1.90 1.65 1thqA1 ARG 158 HB3 -0.25 -0.05 0.02 -0.04 1.80 1.48 1thqA1 ARG 158 HG2 -0.28 0.04 -0.39 -0.04 1.67 0.99 1thqA1 ARG 158 HG3 -1.00 0.00 -0.23 -0.04 1.67 0.40 1thqA1 ARG 158 HD2 0.01 -0.02 -0.29 -0.04 3.22 2.88 1thqA1 ARG 158 HD3 -0.22 -0.03 -0.25 -0.04 3.22 2.67 1thqA1 PHE 159 H 0.02 0.73 0.32 -0.55 8.34 8.86 1thqA1 PHE 159 HA -0.17 0.34 1.10 -0.75 4.62 5.13 1thqA1 PHE 159 HB2 0.08 -0.08 0.20 -0.04 3.15 3.31 1thqA1 PHE 159 HB3 -0.31 0.03 0.03 -0.04 3.06 2.77 1thqA1 PHE 159 HD2 0.01 0.06 -0.04 -0.04 7.28 7.27 1thqA1 PHE 159 HE2 0.05 0.00 -0.05 -0.04 7.38 7.34 1thqA1 PHE 159 HZ 0.05 0.00 -0.04 -0.04 7.32 7.30 1thqA1 GLN 160 H -0.20 0.66 0.37 -0.55 8.47 8.76 1thqA1 GLN 160 HA -0.08 0.12 0.66 -0.75 4.36 4.31 1thqA1 GLN 160 HB2 -0.06 -0.03 -0.05 -0.04 2.15 1.97 1thqA1 GLN 160 HB3 -0.14 -0.07 0.18 -0.04 2.02 1.95 1thqA1 GLN 160 HG2 -0.28 0.16 -0.21 -0.04 2.40 2.03 1thqA1 GLN 160 HG3 -0.09 -0.06 -0.09 -0.04 2.39 2.11 1thqA1 GLN 160 HE21 -0.19 -0.05 -0.14 -0.04 6.97 6.56 1thqA1 GLN 160 HE22 -0.38 0.06 -0.15 -0.04 7.69 7.17 1thqA1 PHE 161 H -0.05 0.68 0.46 -0.55 8.34 8.88 1thqA1 PHE 161 HA -0.10 0.15 1.00 -0.75 4.62 4.91 1thqA1 PHE 161 HB2 -1.43 0.02 0.10 -0.04 3.15 1.80 1thqA1 PHE 161 HB3 -0.46 -0.11 0.11 -0.04 3.06 2.57 1thqA1 PHE 161 HD2 -0.14 0.01 -0.04 -0.04 7.28 7.08 1thqA1 PHE 161 HE2 0.06 -0.03 -0.03 -0.04 7.38 7.34 1thqA1 PHE 161 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.17 1thqA1 LEU 162 H 0.15 0.04 0.13 -0.55 8.37 8.14 1thqA1 LEU 162 HA 0.12 -0.08 0.42 -0.75 4.35 4.06 1thqA1 LEU 162 HB2 0.15 0.30 0.42 -0.04 1.64 2.47 1thqA1 LEU 162 HB3 0.10 -0.05 0.13 -0.04 1.64 1.78 1thqA1 LEU 162 HG 0.07 -0.12 -0.34 -0.04 1.64 1.20 1thqA1 LEU 162 HD13 0.20 0.01 -0.08 -0.04 0.93 1.02 1thqA1 LEU 162 HD23 0.21 -0.01 0.01 -0.04 0.89 1.06 1thqA1 GLU 163 H 0.09 0.07 0.08 -0.55 8.60 8.29 1thqA1 GLU 163 HA 0.14 0.22 0.47 -0.75 4.29 4.37 1thqA1 GLU 163 HB2 0.06 -0.03 0.11 -0.04 2.09 2.19 1thqA1 GLU 163 HB3 0.06 0.03 0.08 -0.04 1.99 2.11 1thqA1 GLU 163 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 1thqA1 GLU 163 HG3 0.06 0.08 -0.07 -0.04 2.34 2.36