============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 5 1.000 -10.125 40.497 19.077 -99.200 -91.000 TRP 20 1.040 -0.338 63.619 8.049 -99.200 -91.000 TRP6 20 1.020 0.752 61.830 9.129 -99.200 -91.000 TYR 30 0.840 0.922 61.459 20.785 -99.200 -91.000 TRP 34 1.040 1.060 60.432 25.533 -99.200 -91.000 TRP6 34 1.020 -0.830 61.798 25.877 -99.200 -91.000 TYR 35 0.840 1.631 57.457 33.542 -99.200 -91.000 PHE 37 1.000 -9.279 55.945 32.370 -99.200 -91.000 TYR 44 0.840 -2.910 41.388 17.437 -99.200 -91.000 TYR 55 0.840 4.464 57.535 22.549 -99.200 -91.000 PHE 57 1.000 9.089 64.348 16.191 -99.200 -91.000 PHE 62 1.000 6.063 61.069 18.256 -99.200 -91.000 TYR 71 0.840 -2.233 40.096 29.555 -99.200 -91.000 TYR 83 0.840 7.630 53.226 11.180 -99.200 -91.000 PHE 87 1.000 2.709 50.888 1.042 -99.200 -91.000 HIS 91 0.900 -2.562 55.177 8.167 -99.200 -91.000 TYR 96 0.840 5.279 48.858 20.741 -99.200 -91.000 PHE 100 1.000 0.843 43.125 15.141 -99.200 -91.000 TYR 111 0.840 -1.183 67.664 20.698 -99.200 -91.000 TYR 114 0.840 -8.549 64.564 25.550 -99.200 -91.000 TYR 118 0.840 -10.745 53.044 15.146 -99.200 -91.000 TYR 123 0.840 -9.697 40.598 10.062 -99.200 -91.000 PHE 125 1.000 -13.028 37.192 8.198 -99.200 -91.000 TYR 127 0.840 -17.420 39.281 10.281 -99.200 -91.000 HIS 128 0.900 -14.914 46.887 11.288 -99.200 -91.000 PHE 131 1.000 -7.218 45.107 17.535 -99.200 -91.000 PHE 133 1.000 -4.597 50.810 21.927 -99.200 -91.000 PHE 135 1.000 -1.633 55.805 24.724 -99.200 -91.000 TYR 145 0.840 -9.365 66.343 30.876 -99.200 -91.000 PHE 153 1.000 -11.944 55.766 20.848 -99.200 -91.000 PHE 163 1.000 -12.514 52.544 24.799 -99.200 -91.000 TYR 174 0.840 2.877 54.214 37.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s44B1 LYS 2 HA -0.05 -0.06 0.17 -0.75 4.32 3.63 1s44B1 LYS 2 HB2 -0.05 -0.02 0.03 -0.04 1.87 1.79 1s44B1 LYS 2 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.73 1s44B1 LYS 2 HG2 -0.03 -0.00 -0.08 -0.04 1.46 1.31 1s44B1 LYS 2 HG3 -0.03 -0.01 -0.07 -0.04 1.46 1.30 1s44B1 LYS 2 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1s44B1 LYS 2 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1s44B1 LYS 2 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1s44B1 LYS 2 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1s44B1 ILE 3 H -0.07 0.22 0.12 -0.55 8.25 7.98 1s44B1 ILE 3 HA -0.13 0.13 0.36 -0.75 4.18 3.78 1s44B1 ILE 3 HB -0.19 -0.03 0.19 -0.04 1.89 1.81 1s44B1 ILE 3 HG12 -0.05 -0.07 0.04 -0.04 1.49 1.37 1s44B1 ILE 3 HG13 -0.11 0.19 -0.18 -0.04 1.21 1.07 1s44B1 ILE 3 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.60 1s44B1 ILE 3 HD13 -0.09 -0.03 -0.03 -0.04 0.88 0.70 1s44B1 PRO 4 HA -0.24 0.06 0.54 -0.51 4.44 4.29 1s44B1 PRO 4 HB2 -1.28 -0.08 0.02 -0.04 2.28 0.89 1s44B1 PRO 4 HB3 -0.63 0.03 0.11 -0.04 2.02 1.49 1s44B1 PRO 4 HG2 -0.32 0.04 0.06 -0.04 2.03 1.77 1s44B1 PRO 4 HG3 -0.21 0.07 0.05 -0.04 2.03 1.90 1s44B1 PRO 4 HD2 -0.26 0.10 0.20 -0.04 3.68 3.68 1s44B1 PRO 4 HD3 -0.18 0.18 0.18 -0.04 3.65 3.78 1s44B1 ASN 5 H -0.19 0.12 0.20 -0.55 8.53 8.11 1s44B1 ASN 5 HA -0.12 0.24 0.42 -0.75 4.76 4.54 1s44B1 ASN 5 HB2 -0.04 0.01 0.19 -0.04 2.88 3.00 1s44B1 ASN 5 HB3 -0.05 0.04 0.15 -0.04 2.79 2.89 1s44B1 ASN 5 HD21 0.02 -0.01 0.05 -0.04 7.03 7.06 1s44B1 ASN 5 HD22 -0.01 0.03 0.06 -0.04 7.74 7.78 1s44B1 PHE 6 H -0.76 -0.01 -0.40 -0.55 8.34 6.62 1s44B1 PHE 6 HA -0.16 0.21 0.91 -0.75 4.62 4.83 1s44B1 PHE 6 HB2 -0.33 0.03 0.25 -0.04 3.15 3.06 1s44B1 PHE 6 HB3 -0.12 0.06 0.10 -0.04 3.06 3.06 1s44B1 PHE 6 HD2 0.04 -0.03 -0.12 -0.04 7.28 7.12 1s44B1 PHE 6 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 1s44B1 PHE 6 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.21 1s44B1 VAL 7 H -0.30 0.47 -0.23 -0.55 8.24 7.63 1s44B1 VAL 7 HA 0.07 0.20 0.86 -0.75 4.13 4.50 1s44B1 VAL 7 HB -0.18 0.13 0.18 -0.04 2.12 2.21 1s44B1 VAL 7 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 1s44B1 VAL 7 HG23 -0.16 -0.05 -0.07 -0.04 0.95 0.63 1s44B1 VAL 8 H -0.11 0.76 0.27 -0.55 8.24 8.61 1s44B1 VAL 8 HA 0.02 0.22 0.90 -0.75 4.13 4.52 1s44B1 VAL 8 HB -0.82 -0.04 -0.01 -0.04 2.12 1.20 1s44B1 VAL 8 HG13 -0.04 0.05 -0.04 -0.04 0.97 0.90 1s44B1 VAL 8 HG23 -0.13 0.01 -0.25 -0.04 0.95 0.54 1s44B1 PRO 9 HA -0.83 0.09 0.64 -0.51 4.44 3.83 1s44B1 PRO 9 HB2 -0.15 -0.02 0.03 -0.04 2.28 2.10 1s44B1 PRO 9 HB3 -0.40 0.02 0.14 -0.04 2.02 1.74 1s44B1 PRO 9 HG2 -0.07 0.00 0.10 -0.04 2.03 2.02 1s44B1 PRO 9 HG3 -0.17 0.04 0.08 -0.04 2.03 1.94 1s44B1 PRO 9 HD2 -0.03 0.07 0.23 -0.04 3.68 3.92 1s44B1 PRO 9 HD3 0.12 0.23 0.25 -0.04 3.65 4.21 1s44B1 GLY 10 H -0.24 0.58 0.37 -0.55 8.43 8.59 1s44B1 GLY 10 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.71 1s44B1 GLY 10 HA3 0.01 0.13 0.61 -0.51 4.01 4.25 1s44B1 LYS 11 H -0.05 0.10 0.06 -0.55 8.42 7.99 1s44B1 LYS 11 HA -0.05 0.12 0.62 -0.75 4.32 4.25 1s44B1 LYS 11 HB2 -0.07 -0.02 0.03 -0.04 1.87 1.77 1s44B1 LYS 11 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 1s44B1 LYS 11 HG2 -0.10 -0.07 -0.12 -0.04 1.46 1.12 1s44B1 LYS 11 HG3 -0.11 0.41 -0.49 -0.04 1.46 1.23 1s44B1 LYS 11 HD2 -0.05 -0.00 -0.06 -0.04 1.69 1.54 1s44B1 LYS 11 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.51 1s44B1 LYS 11 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1s44B1 LYS 11 HE3 -0.07 0.02 -0.14 -0.04 2.99 2.77 1s44B1 CYS 12 H -0.19 0.04 0.00 -0.55 8.50 7.81 1s44B1 CYS 12 HA -0.48 0.04 0.44 -0.75 4.58 3.83 1s44B1 CYS 12 HB2 -0.09 -0.06 0.01 -0.04 2.97 2.79 1s44B1 CYS 12 HB3 -0.05 0.09 -0.05 -0.04 2.97 2.92 1s44B1 ALA 13 H -0.13 0.09 0.12 -0.55 8.40 7.93 1s44B1 ALA 13 HA -0.08 0.07 0.53 -0.75 4.34 4.11 1s44B1 ALA 13 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1s44B1 SER 14 H -0.04 0.14 0.16 -0.55 8.46 8.17 1s44B1 SER 14 HA -0.02 0.04 0.65 -0.75 4.49 4.40 1s44B1 SER 14 HB2 -0.02 0.05 0.18 -0.04 3.95 4.12 1s44B1 SER 14 HB3 -0.02 -0.12 0.05 -0.04 3.93 3.81 1s44B1 VAL 15 H -0.00 0.05 0.10 -0.55 8.24 7.84 1s44B1 VAL 15 HA -0.05 0.34 0.90 -0.75 4.13 4.57 1s44B1 VAL 15 HB -0.06 0.05 0.06 -0.04 2.12 2.13 1s44B1 VAL 15 HG13 -0.05 0.06 -0.25 -0.04 0.97 0.68 1s44B1 VAL 15 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.71 1s44B1 ASP 16 H -0.00 0.04 -0.03 -0.55 8.40 7.86 1s44B1 ASP 16 HA 0.01 -0.06 0.39 -0.75 4.63 4.22 1s44B1 ASP 16 HB2 -0.00 0.06 -0.01 -0.04 2.71 2.72 1s44B1 ASP 16 HB3 -0.00 0.19 0.08 -0.04 2.70 2.93 1s44B1 ARG 17 H 0.03 0.09 0.07 -0.55 8.46 8.10 1s44B1 ARG 17 HA 0.09 0.18 0.43 -0.75 4.34 4.28 1s44B1 ARG 17 HB2 0.04 -0.07 0.09 -0.04 1.90 1.92 1s44B1 ARG 17 HB3 0.09 0.36 0.08 -0.04 1.80 2.29 1s44B1 ARG 17 HG2 0.08 0.06 -0.04 -0.04 1.67 1.73 1s44B1 ARG 17 HG3 0.05 -0.17 -0.04 -0.04 1.67 1.47 1s44B1 ARG 17 HD2 0.18 0.07 -0.15 -0.04 3.22 3.29 1s44B1 ARG 17 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 1s44B1 ASN 18 H 0.04 0.04 -0.07 -0.55 8.53 8.00 1s44B1 ASN 18 HA 0.09 0.13 0.45 -0.75 4.76 4.68 1s44B1 ASN 18 HB2 0.04 -0.05 0.07 -0.04 2.88 2.89 1s44B1 ASN 18 HB3 0.05 0.07 -0.00 -0.04 2.79 2.87 1s44B1 ASN 18 HD21 -0.00 0.05 0.04 -0.04 7.03 7.07 1s44B1 ASN 18 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 1s44B1 LYS 19 H 0.06 0.07 -0.25 -0.55 8.42 7.73 1s44B1 LYS 19 HA 0.06 0.06 0.41 -0.75 4.32 4.09 1s44B1 LYS 19 HB2 0.03 -0.06 0.10 -0.04 1.87 1.90 1s44B1 LYS 19 HB3 0.03 0.16 0.16 -0.04 1.79 2.10 1s44B1 LYS 19 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 1s44B1 LYS 19 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1s44B1 LYS 19 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1s44B1 LYS 19 HD3 0.01 0.06 -0.05 -0.04 1.68 1.66 1s44B1 LYS 19 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1s44B1 LYS 19 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 1s44B1 LEU 20 H 0.08 0.29 -0.11 -0.55 8.37 8.08 1s44B1 LEU 20 HA 0.03 0.03 0.28 -0.75 4.35 3.94 1s44B1 LEU 20 HB2 0.10 -0.01 0.18 -0.04 1.64 1.88 1s44B1 LEU 20 HB3 0.04 0.05 0.06 -0.04 1.64 1.75 1s44B1 LEU 20 HG 0.03 0.00 0.18 -0.04 1.64 1.81 1s44B1 LEU 20 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1s44B1 LEU 20 HD23 -0.02 0.01 0.05 -0.04 0.89 0.90 1s44B1 TRP 21 H 0.29 0.67 -0.06 -0.55 7.97 8.32 1s44B1 TRP 21 HA 0.00 -0.01 0.38 -0.75 4.62 4.24 1s44B1 TRP 21 HB2 0.02 0.19 0.15 -0.04 3.23 3.55 1s44B1 TRP 21 HB3 0.01 0.03 0.19 -0.04 3.23 3.41 1s44B1 TRP 21 HD1 0.01 0.01 -0.13 -0.04 7.22 7.06 1s44B1 TRP 21 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 1s44B1 TRP 21 HE3 0.03 0.06 -0.24 -0.04 7.59 7.39 1s44B1 TRP 21 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 1s44B1 TRP 21 HZ3 0.04 -0.10 -0.44 -0.04 7.13 6.58 1s44B1 TRP 21 HH2 0.04 -0.04 -0.10 -0.04 7.19 7.06 1s44B1 ALA 22 H 0.20 0.47 -0.12 -0.55 8.40 8.40 1s44B1 ALA 22 HA 0.02 0.00 0.52 -0.75 4.34 4.13 1s44B1 ALA 22 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 1s44B1 GLU 23 H 0.02 0.49 -0.13 -0.55 8.60 8.44 1s44B1 GLU 23 HA -0.01 0.01 0.56 -0.75 4.29 4.10 1s44B1 GLU 23 HB2 0.01 0.13 0.13 -0.04 2.09 2.31 1s44B1 GLU 23 HB3 0.02 -0.06 0.02 -0.04 1.99 1.92 1s44B1 GLU 23 HG2 0.01 -0.07 0.04 -0.04 2.34 2.29 1s44B1 GLU 23 HG3 0.02 0.18 0.07 -0.04 2.34 2.57 1s44B1 GLN 24 H -0.09 0.41 -0.27 -0.55 8.47 7.97 1s44B1 GLN 24 HA -0.03 0.04 0.55 -0.75 4.36 4.17 1s44B1 GLN 24 HB2 -0.19 0.12 0.11 -0.04 2.15 2.15 1s44B1 GLN 24 HB3 -0.21 -0.10 -0.06 -0.04 2.02 1.62 1s44B1 GLN 24 HG2 -0.06 -0.08 -0.08 -0.04 2.40 2.14 1s44B1 GLN 24 HG3 -0.03 -0.03 -0.09 -0.04 2.39 2.20 1s44B1 GLN 24 HE21 -0.06 0.48 0.06 -0.04 6.97 7.41 1s44B1 GLN 24 HE22 -0.07 -0.09 -0.06 -0.04 7.69 7.42 1s44B1 THR 25 H -0.36 0.55 0.03 -0.55 8.28 7.95 1s44B1 THR 25 HA -0.39 0.00 0.47 -0.75 4.39 3.71 1s44B1 THR 25 HB -0.30 -0.06 0.09 -0.04 4.32 4.01 1s44B1 THR 25 HG23 -0.93 0.14 0.08 -0.04 1.22 0.47 1s44B1 PRO 26 HA -0.10 0.10 0.62 -0.51 4.44 4.55 1s44B1 PRO 26 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.13 1s44B1 PRO 26 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.98 1s44B1 PRO 26 HG2 -0.06 0.07 0.03 -0.04 2.03 2.03 1s44B1 PRO 26 HG3 -0.07 -0.02 0.01 -0.04 2.03 1.91 1s44B1 PRO 26 HD2 -0.11 0.32 -0.36 -0.04 3.68 3.50 1s44B1 PRO 26 HD3 -0.13 0.14 -0.03 -0.04 3.65 3.59 1s44B1 ASN 27 H -0.16 0.46 -0.45 -0.55 8.53 7.82 1s44B1 ASN 27 HA -0.22 0.15 0.79 -0.75 4.76 4.72 1s44B1 ASN 27 HB2 -0.22 0.13 0.06 -0.04 2.88 2.82 1s44B1 ASN 27 HB3 -0.83 -0.09 0.10 -0.04 2.79 1.93 1s44B1 ASN 27 HD21 -0.09 -0.05 -0.01 -0.04 7.03 6.84 1s44B1 ASN 27 HD22 -0.06 0.18 0.05 -0.04 7.74 7.87 1s44B1 ARG 28 H -0.24 0.33 -0.30 -0.55 8.46 7.69 1s44B1 ARG 28 HA -0.06 0.08 0.13 -0.75 4.34 3.73 1s44B1 ARG 28 HB2 -0.89 -0.02 0.01 -0.04 1.90 0.96 1s44B1 ARG 28 HB3 -1.66 -0.07 -0.10 -0.04 1.80 -0.07 1s44B1 ARG 28 HG2 -0.30 0.31 0.08 -0.04 1.67 1.71 1s44B1 ARG 28 HG3 -0.37 -0.02 -0.04 -0.04 1.67 1.19 1s44B1 ARG 28 HD2 -0.10 -0.07 -0.11 -0.04 3.22 2.89 1s44B1 ARG 28 HD3 -0.16 0.03 -0.13 -0.04 3.22 2.93 1s44B1 ASN 29 H -0.20 0.17 -0.23 -0.55 8.53 7.72 1s44B1 ASN 29 HA -0.00 0.04 0.35 -0.75 4.76 4.39 1s44B1 ASN 29 HB2 -0.05 0.03 0.06 -0.04 2.88 2.88 1s44B1 ASN 29 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 1s44B1 ASN 29 HD21 0.27 0.02 -0.02 -0.04 7.03 7.26 1s44B1 ASN 29 HD22 0.15 0.01 0.06 -0.04 7.74 7.92 1s44B1 SER 30 H -0.11 0.20 -0.36 -0.55 8.46 7.64 1s44B1 SER 30 HA -0.02 0.09 0.39 -0.75 4.49 4.18 1s44B1 SER 30 HB2 -0.49 0.12 -0.02 -0.04 3.95 3.52 1s44B1 SER 30 HB3 -0.12 -0.03 0.05 -0.04 3.93 3.79 1s44B1 TYR 31 H 0.23 0.33 -0.45 -0.55 8.29 7.85 1s44B1 TYR 31 HA 0.39 0.11 0.78 -0.75 4.56 5.09 1s44B1 TYR 31 HB2 0.25 -0.02 -0.04 -0.04 3.06 3.21 1s44B1 TYR 31 HB3 0.11 0.08 -0.07 -0.04 2.98 3.05 1s44B1 TYR 31 HD2 -0.48 -0.01 -0.13 -0.04 7.15 6.48 1s44B1 TYR 31 HE2 -0.73 -0.06 -0.12 -0.04 6.85 5.90 1s44B1 ALA 32 H 0.22 0.19 -0.24 -0.55 8.40 8.02 1s44B1 ALA 32 HA 0.21 0.01 0.43 -0.75 4.34 4.23 1s44B1 ALA 32 HB3 0.28 0.03 0.11 -0.04 1.41 1.79 1s44B1 GLY 33 H 0.14 0.54 0.33 -0.55 8.43 8.90 1s44B1 GLY 33 HA2 -0.03 -0.04 0.40 -0.51 4.01 3.84 1s44B1 GLY 33 HA3 -0.15 0.17 0.81 -0.51 4.01 4.32 1s44B1 VAL 34 H -0.26 0.16 0.19 -0.55 8.24 7.78 1s44B1 VAL 34 HA -0.12 0.25 0.73 -0.75 4.13 4.23 1s44B1 VAL 34 HB -0.22 0.01 0.13 -0.04 2.12 1.99 1s44B1 VAL 34 HG13 -0.58 -0.01 -0.24 -0.04 0.97 0.09 1s44B1 VAL 34 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.72 1s44B1 TRP 35 H -0.01 0.71 0.39 -0.55 7.97 8.52 1s44B1 TRP 35 HA -0.21 0.27 0.88 -0.75 4.62 4.81 1s44B1 TRP 35 HB2 -0.24 -0.01 0.07 -0.04 3.23 3.01 1s44B1 TRP 35 HB3 -0.39 -0.08 -0.14 -0.04 3.23 2.57 1s44B1 TRP 35 HD1 -0.56 0.01 -0.20 -0.04 7.22 6.44 1s44B1 TRP 35 HE1 -1.36 0.43 -0.06 -0.04 10.20 9.16 1s44B1 TRP 35 HE3 0.03 -0.02 -0.53 -0.04 7.59 7.03 1s44B1 TRP 35 HZ2 -0.30 0.04 -0.04 -0.04 7.44 7.10 1s44B1 TRP 35 HZ3 -0.03 -0.11 -0.67 -0.04 7.13 6.29 1s44B1 TRP 35 HH2 -0.19 -0.18 -0.36 -0.04 7.19 6.41 1s44B1 TYR 36 H 0.22 0.83 0.31 -0.55 8.29 9.11 1s44B1 TYR 36 HA -0.07 0.21 0.93 -0.75 4.56 4.88 1s44B1 TYR 36 HB2 0.05 0.13 -0.04 -0.04 3.06 3.17 1s44B1 TYR 36 HB3 0.03 0.03 -0.06 -0.04 2.98 2.94 1s44B1 TYR 36 HD2 -0.11 0.14 -0.30 -0.04 7.15 6.84 1s44B1 TYR 36 HE2 -0.66 0.10 -0.14 -0.04 6.85 6.10 1s44B1 GLN 37 H 0.03 0.63 0.22 -0.55 8.47 8.81 1s44B1 GLN 37 HA 0.08 0.06 0.71 -0.75 4.36 4.46 1s44B1 GLN 37 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.08 1s44B1 GLN 37 HB3 0.10 -0.03 0.13 -0.04 2.02 2.18 1s44B1 GLN 37 HG2 0.25 -0.04 -0.32 -0.04 2.40 2.25 1s44B1 GLN 37 HG3 0.48 0.00 -0.07 -0.04 2.39 2.77 1s44B1 GLN 37 HE21 0.15 0.09 -0.08 -0.04 6.97 7.09 1s44B1 GLN 37 HE22 0.14 -0.04 -0.14 -0.04 7.69 7.61 1s44B1 PHE 38 H 0.42 0.55 0.49 -0.55 8.34 9.25 1s44B1 PHE 38 HA 0.13 0.14 0.61 -0.75 4.62 4.74 1s44B1 PHE 38 HB2 0.16 0.00 -0.08 -0.04 3.15 3.19 1s44B1 PHE 38 HB3 0.16 0.02 -0.00 -0.04 3.06 3.20 1s44B1 PHE 38 HD2 0.06 0.05 -0.11 -0.04 7.28 7.24 1s44B1 PHE 38 HE2 0.02 -0.06 -0.01 -0.04 7.38 7.29 1s44B1 PHE 38 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 1s44B1 ALA 39 H 0.33 0.40 0.31 -0.55 8.40 8.90 1s44B1 ALA 39 HA 0.03 0.22 0.73 -0.75 4.34 4.56 1s44B1 ALA 39 HB3 0.04 -0.02 -0.18 -0.04 1.41 1.21 1s44B1 LEU 40 H 0.17 0.66 0.34 -0.55 8.37 9.00 1s44B1 LEU 40 HA 0.19 0.07 0.65 -0.75 4.35 4.50 1s44B1 LEU 40 HB2 -0.37 0.14 0.27 -0.04 1.64 1.63 1s44B1 LEU 40 HB3 0.24 -0.06 -0.21 -0.04 1.64 1.57 1s44B1 LEU 40 HG -0.04 0.11 -0.37 -0.04 1.64 1.30 1s44B1 LEU 40 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 1s44B1 LEU 40 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 1s44B1 THR 41 H -0.42 0.40 0.28 -0.55 8.28 7.99 1s44B1 THR 41 HA -0.25 0.34 0.87 -0.75 4.39 4.59 1s44B1 THR 41 HB -0.27 0.05 0.08 -0.04 4.32 4.15 1s44B1 THR 41 HG23 -0.99 -0.01 -0.20 -0.04 1.22 -0.02 1s44B1 ASN 42 H -0.06 0.19 0.15 -0.55 8.53 8.27 1s44B1 ASN 42 HA -0.01 -0.00 0.31 -0.75 4.76 4.30 1s44B1 ASN 42 HB2 0.07 0.06 0.15 -0.04 2.88 3.12 1s44B1 ASN 42 HB3 0.24 -0.03 0.10 -0.04 2.79 3.05 1s44B1 ASN 42 HD21 0.25 0.01 -0.02 -0.04 7.03 7.23 1s44B1 ASN 42 HD22 0.25 -0.08 0.02 -0.04 7.74 7.88 1s44B1 ASN 43 H -0.07 0.19 0.11 -0.55 8.53 8.21 1s44B1 ASN 43 HA -0.29 0.21 0.90 -0.75 4.76 4.83 1s44B1 ASN 43 HB2 -0.07 0.26 -0.07 -0.04 2.88 2.96 1s44B1 ASN 43 HB3 -0.03 -0.01 0.16 -0.04 2.79 2.87 1s44B1 ASN 43 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.94 1s44B1 ASN 43 HD22 -0.01 0.07 -0.06 -0.04 7.74 7.69 1s44B1 PRO 44 HA -0.26 0.14 0.38 -0.51 4.44 4.19 1s44B1 PRO 44 HB2 -0.36 0.04 0.05 -0.04 2.28 1.97 1s44B1 PRO 44 HB3 -0.23 0.01 0.03 -0.04 2.02 1.78 1s44B1 PRO 44 HG2 -1.63 0.04 -0.10 -0.04 2.03 0.31 1s44B1 PRO 44 HG3 -0.65 0.04 -0.00 -0.04 2.03 1.38 1s44B1 PRO 44 HD2 -0.93 0.11 0.19 -0.04 3.68 3.01 1s44B1 PRO 44 HD3 -1.18 0.19 0.07 -0.04 3.65 2.68 1s44B1 TYR 45 H -0.34 -0.01 -0.42 -0.55 8.29 6.97 1s44B1 TYR 45 HA -0.00 0.19 0.69 -0.75 4.56 4.69 1s44B1 TYR 45 HB2 -0.08 -0.01 -0.04 -0.04 3.06 2.88 1s44B1 TYR 45 HB3 0.11 0.00 -0.03 -0.04 2.98 3.02 1s44B1 TYR 45 HD2 -0.24 0.04 -0.08 -0.04 7.15 6.83 1s44B1 TYR 45 HE2 -0.26 0.02 -0.08 -0.04 6.85 6.49 1s44B1 GLN 46 H 0.02 0.07 -0.17 -0.55 8.47 7.84 1s44B1 GLN 46 HA 0.00 -0.06 0.34 -0.75 4.36 3.89 1s44B1 GLN 46 HB2 0.12 -0.04 0.01 -0.04 2.15 2.21 1s44B1 GLN 46 HB3 0.09 0.10 0.10 -0.04 2.02 2.27 1s44B1 GLN 46 HG2 0.16 0.00 -0.05 -0.04 2.40 2.48 1s44B1 GLN 46 HG3 0.14 0.14 -0.20 -0.04 2.39 2.44 1s44B1 GLN 46 HE21 0.05 -0.05 -0.12 -0.04 6.97 6.81 1s44B1 GLN 46 HE22 0.18 0.01 -0.09 -0.04 7.69 7.75 1s44B1 LEU 47 H -0.00 0.12 0.15 -0.55 8.37 8.09 1s44B1 LEU 47 HA 0.17 0.16 0.51 -0.75 4.35 4.44 1s44B1 LEU 47 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1s44B1 LEU 47 HB3 0.06 -0.07 0.08 -0.04 1.64 1.67 1s44B1 LEU 47 HG 0.02 0.19 0.07 -0.04 1.64 1.88 1s44B1 LEU 47 HD13 0.02 -0.01 0.00 -0.04 0.93 0.91 1s44B1 LEU 47 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.80 1s44B1 ILE 48 H 0.04 0.07 -0.26 -0.55 8.25 7.55 1s44B1 ILE 48 HA -0.04 0.07 0.44 -0.75 4.18 3.90 1s44B1 ILE 48 HB 0.00 -0.01 -0.12 -0.04 1.89 1.71 1s44B1 ILE 48 HG12 -0.01 0.04 -0.41 -0.04 1.49 1.07 1s44B1 ILE 48 HG13 -0.03 -0.13 -0.21 -0.04 1.21 0.80 1s44B1 ILE 48 HG23 -0.01 0.03 -0.51 -0.04 0.93 0.40 1s44B1 ILE 48 HD13 -0.01 0.01 -0.40 -0.04 0.88 0.44 1s44B1 GLU 49 H -0.26 0.42 0.23 -0.55 8.60 8.44 1s44B1 GLU 49 HA -0.33 0.13 0.43 -0.75 4.29 3.77 1s44B1 GLU 49 HB2 -1.83 -0.05 -0.07 -0.04 2.09 0.10 1s44B1 GLU 49 HB3 -0.49 0.09 -0.03 -0.04 1.99 1.53 1s44B1 GLU 49 HG2 -0.25 -0.04 -0.33 -0.04 2.34 1.68 1s44B1 GLU 49 HG3 -0.41 0.01 -0.01 -0.04 2.34 1.88 1s44B1 LYS 50 H -0.14 0.44 0.22 -0.55 8.42 8.39 1s44B1 LYS 50 HA -0.04 0.17 1.00 -0.75 4.32 4.69 1s44B1 LYS 50 HB2 -0.07 -0.04 0.03 -0.04 1.87 1.75 1s44B1 LYS 50 HB3 -0.05 -0.01 0.09 -0.04 1.79 1.78 1s44B1 LYS 50 HG2 -0.08 0.03 -0.10 -0.04 1.46 1.28 1s44B1 LYS 50 HG3 -0.15 -0.02 -0.18 -0.04 1.46 1.07 1s44B1 LYS 50 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.55 1s44B1 LYS 50 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1s44B1 LYS 50 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1s44B1 LYS 50 HE3 -0.07 0.03 -0.05 -0.04 2.99 2.86 1s44B1 CYS 51 H 0.03 0.74 0.29 -0.55 8.50 9.01 1s44B1 CYS 51 HA 0.15 0.07 0.40 -0.75 4.58 4.45 1s44B1 CYS 51 HB2 -0.00 0.04 -0.15 -0.04 2.97 2.82 1s44B1 CYS 51 HB3 -0.00 -0.04 0.13 -0.04 2.97 3.01 1s44B1 VAL 52 H 0.10 0.10 -0.18 -0.55 8.24 7.70 1s44B1 VAL 52 HA 0.06 0.29 0.25 -0.75 4.13 3.97 1s44B1 VAL 52 HB 0.07 -0.05 0.09 -0.04 2.12 2.19 1s44B1 VAL 52 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.69 1s44B1 VAL 52 HG23 0.04 -0.01 -0.35 -0.04 0.95 0.59 1s44B1 ARG 53 H 0.02 0.54 0.38 -0.55 8.46 8.86 1s44B1 ARG 53 HA -0.22 0.13 0.88 -0.75 4.34 4.37 1s44B1 ARG 53 HB2 0.09 0.01 -0.11 -0.04 1.90 1.85 1s44B1 ARG 53 HB3 0.05 0.01 0.15 -0.04 1.80 1.98 1s44B1 ARG 53 HG2 -0.16 0.01 -0.32 -0.04 1.67 1.16 1s44B1 ARG 53 HG3 -0.53 -0.01 -0.15 -0.04 1.67 0.94 1s44B1 ARG 53 HD2 0.11 -0.06 -0.07 -0.04 3.22 3.17 1s44B1 ARG 53 HD3 0.04 -0.00 -0.11 -0.04 3.22 3.10 1s44B1 ASN 54 H -0.21 0.86 0.36 -0.55 8.53 8.99 1s44B1 ASN 54 HA -0.06 0.24 1.22 -0.75 4.76 5.41 1s44B1 ASN 54 HB2 0.13 0.02 0.12 -0.04 2.88 3.11 1s44B1 ASN 54 HB3 -0.04 -0.02 -0.10 -0.04 2.79 2.59 1s44B1 ASN 54 HD21 -0.12 -0.03 -0.19 -0.04 7.03 6.64 1s44B1 ASN 54 HD22 -0.51 0.01 -0.16 -0.04 7.74 7.04 1s44B1 GLU 55 H -0.07 0.81 0.31 -0.55 8.60 9.10 1s44B1 GLU 55 HA 0.02 0.14 0.69 -0.75 4.29 4.39 1s44B1 GLU 55 HB2 -0.04 0.02 0.04 -0.04 2.09 2.07 1s44B1 GLU 55 HB3 -0.03 -0.08 0.23 -0.04 1.99 2.07 1s44B1 GLU 55 HG2 0.02 -0.02 -0.20 -0.04 2.34 2.09 1s44B1 GLU 55 HG3 -0.01 -0.00 -0.08 -0.04 2.34 2.21 1s44B1 TYR 56 H 0.30 0.75 0.30 -0.55 8.29 9.09 1s44B1 TYR 56 HA 0.12 0.28 1.04 -0.75 4.56 5.25 1s44B1 TYR 56 HB2 0.08 0.09 0.17 -0.04 3.06 3.35 1s44B1 TYR 56 HB3 0.21 -0.06 -0.15 -0.04 2.98 2.94 1s44B1 TYR 56 HD2 -0.05 0.09 -0.14 -0.04 7.15 7.01 1s44B1 TYR 56 HE2 0.06 -0.03 -0.17 -0.04 6.85 6.67 1s44B1 SER 57 H 0.26 0.69 0.42 -0.55 8.46 9.29 1s44B1 SER 57 HA 0.23 0.15 1.01 -0.75 4.49 5.12 1s44B1 SER 57 HB2 0.10 0.04 -0.06 -0.04 3.95 3.98 1s44B1 SER 57 HB3 0.10 -0.02 0.15 -0.04 3.93 4.12 1s44B1 PHE 58 H 0.27 0.25 0.22 -0.55 8.34 8.53 1s44B1 PHE 58 HA -0.14 0.32 1.19 -0.75 4.62 5.23 1s44B1 PHE 58 HB2 -0.05 0.08 -0.14 -0.04 3.15 3.00 1s44B1 PHE 58 HB3 -0.00 0.01 0.08 -0.04 3.06 3.11 1s44B1 PHE 58 HD2 -0.81 0.06 -0.26 -0.04 7.28 6.24 1s44B1 PHE 58 HE2 -0.25 0.09 -0.21 -0.04 7.38 6.97 1s44B1 PHE 58 HZ -0.16 0.19 -0.22 -0.04 7.32 7.09 1s44B1 ASP 59 H -0.69 0.42 0.33 -0.55 8.40 7.92 1s44B1 ASP 59 HA -0.22 0.30 0.84 -0.75 4.63 4.80 1s44B1 ASP 59 HB2 -0.16 0.04 0.16 -0.04 2.71 2.71 1s44B1 ASP 59 HB3 -0.14 0.03 -0.02 -0.04 2.70 2.53 1s44B1 GLY 60 H -2.24 0.09 -0.07 -0.55 8.43 5.66 1s44B1 GLY 60 HA2 -0.37 0.04 0.31 -0.51 4.01 3.48 1s44B1 GLY 60 HA3 -0.29 0.23 0.78 -0.51 4.01 4.22 1s44B1 LYS 61 H -0.54 -0.07 -0.18 -0.55 8.42 7.08 1s44B1 LYS 61 HA -0.08 0.25 0.49 -0.75 4.32 4.22 1s44B1 LYS 61 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 1s44B1 LYS 61 HB3 -0.07 0.08 0.10 -0.04 1.79 1.86 1s44B1 LYS 61 HG2 -0.17 -0.02 -0.14 -0.04 1.46 1.09 1s44B1 LYS 61 HG3 -0.11 -0.01 -0.10 -0.04 1.46 1.20 1s44B1 LYS 61 HD2 -0.08 -0.01 -0.05 -0.04 1.69 1.51 1s44B1 LYS 61 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 1s44B1 LYS 61 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1s44B1 LYS 61 HE3 -0.08 0.03 -0.12 -0.04 2.99 2.77 1s44B1 GLN 62 H -0.39 0.00 0.26 -0.55 8.47 7.80 1s44B1 GLN 62 HA 0.13 0.23 0.69 -0.75 4.36 4.65 1s44B1 GLN 62 HB2 0.22 0.14 0.10 -0.04 2.15 2.58 1s44B1 GLN 62 HB3 0.09 0.05 -0.11 -0.04 2.02 2.01 1s44B1 GLN 62 HG2 -0.06 -0.15 -0.10 -0.04 2.40 2.04 1s44B1 GLN 62 HG3 0.04 -0.00 -0.61 -0.04 2.39 1.78 1s44B1 GLN 62 HE21 -0.01 -0.01 -0.09 -0.04 6.97 6.82 1s44B1 GLN 62 HE22 0.14 0.04 -0.10 -0.04 7.69 7.73 1s44B1 PHE 63 H 0.43 0.68 0.37 -0.55 8.34 9.27 1s44B1 PHE 63 HA 0.26 0.37 1.26 -0.75 4.62 5.76 1s44B1 PHE 63 HB2 0.31 -0.08 0.07 -0.04 3.15 3.41 1s44B1 PHE 63 HB3 0.39 0.06 -0.06 -0.04 3.06 3.41 1s44B1 PHE 63 HD2 0.34 0.04 -0.20 -0.04 7.28 7.42 1s44B1 PHE 63 HE2 0.07 0.04 -0.19 -0.04 7.38 7.26 1s44B1 PHE 63 HZ -0.11 0.03 -0.09 -0.04 7.32 7.10 1s44B1 VAL 64 H 0.21 0.54 0.37 -0.55 8.24 8.81 1s44B1 VAL 64 HA 0.05 0.19 0.92 -0.75 4.13 4.53 1s44B1 VAL 64 HB 0.05 -0.05 0.17 -0.04 2.12 2.25 1s44B1 VAL 64 HG13 0.00 0.02 -0.00 -0.04 0.97 0.94 1s44B1 VAL 64 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.89 1s44B1 ILE 65 H -0.09 0.72 0.25 -0.55 8.25 8.57 1s44B1 ILE 65 HA -0.20 0.44 1.15 -0.75 4.18 4.82 1s44B1 ILE 65 HB -0.30 -0.14 -0.03 -0.04 1.89 1.37 1s44B1 ILE 65 HG12 -0.90 0.06 -0.33 -0.04 1.49 0.28 1s44B1 ILE 65 HG13 -0.16 -0.05 -0.62 -0.04 1.21 0.33 1s44B1 ILE 65 HG23 -0.37 -0.00 -0.32 -0.04 0.93 0.20 1s44B1 ILE 65 HD13 -0.20 -0.01 -0.28 -0.04 0.88 0.35 1s44B1 LYS 66 H -0.10 0.69 0.27 -0.55 8.42 8.73 1s44B1 LYS 66 HA -0.00 0.18 0.83 -0.75 4.32 4.58 1s44B1 LYS 66 HB2 -0.02 -0.01 0.22 -0.04 1.87 2.01 1s44B1 LYS 66 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 1s44B1 LYS 66 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.42 1s44B1 LYS 66 HG3 -0.02 -0.06 -0.29 -0.04 1.46 1.06 1s44B1 LYS 66 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1s44B1 LYS 66 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 1s44B1 LYS 66 HE2 0.00 0.04 -0.07 -0.04 2.99 2.92 1s44B1 LYS 66 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1s44B1 SER 67 H 0.07 0.69 0.24 -0.55 8.46 8.92 1s44B1 SER 67 HA -0.00 0.28 1.03 -0.75 4.49 5.04 1s44B1 SER 67 HB2 0.15 0.02 0.13 -0.04 3.95 4.21 1s44B1 SER 67 HB3 0.02 -0.01 -0.05 -0.04 3.93 3.84 1s44B1 THR 68 H 0.01 0.58 0.40 -0.55 8.28 8.71 1s44B1 THR 68 HA 0.02 0.36 1.06 -0.75 4.39 5.07 1s44B1 THR 68 HB 0.03 -0.00 0.17 -0.04 4.32 4.48 1s44B1 THR 68 HG23 0.02 0.04 -0.19 -0.04 1.22 1.05 1s44B1 GLY 69 H 0.02 0.42 0.36 -0.55 8.43 8.69 1s44B1 GLY 69 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 1s44B1 GLY 69 HA3 0.02 0.18 0.48 -0.51 4.01 4.19 1s44B1 ILE 70 H -0.03 0.63 0.19 -0.55 8.25 8.48 1s44B1 ILE 70 HA -0.03 0.22 0.95 -0.75 4.18 4.56 1s44B1 ILE 70 HB -0.08 -0.11 0.10 -0.04 1.89 1.75 1s44B1 ILE 70 HG12 -0.04 0.04 -0.18 -0.04 1.49 1.27 1s44B1 ILE 70 HG13 -0.04 -0.05 -0.15 -0.04 1.21 0.92 1s44B1 ILE 70 HG23 -0.04 0.05 -0.21 -0.04 0.93 0.69 1s44B1 ILE 70 HD13 -0.06 0.00 -0.07 -0.04 0.88 0.71 1s44B1 ALA 71 H -0.02 0.82 0.22 -0.55 8.40 8.87 1s44B1 ALA 71 HA -0.05 0.19 0.66 -0.75 4.34 4.39 1s44B1 ALA 71 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 1s44B1 TYR 72 H 0.19 0.34 0.22 -0.55 8.29 8.49 1s44B1 TYR 72 HA 0.00 0.10 0.44 -0.75 4.56 4.34 1s44B1 TYR 72 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 1s44B1 TYR 72 HB3 0.00 0.01 0.07 -0.04 2.98 3.02 1s44B1 TYR 72 HD2 -0.00 0.03 0.03 -0.04 7.15 7.17 1s44B1 TYR 72 HE2 -0.00 0.16 -0.14 -0.04 6.85 6.83 1s44B1 ASP 73 H 0.07 0.02 -0.34 -0.55 8.40 7.61 1s44B1 ASP 73 HA 0.05 0.22 0.72 -0.75 4.63 4.87 1s44B1 ASP 73 HB2 0.03 0.04 0.12 -0.04 2.71 2.86 1s44B1 ASP 73 HB3 0.05 0.02 0.04 -0.04 2.70 2.77 1s44B1 GLY 74 H -0.01 0.52 -0.39 -0.55 8.43 8.01 1s44B1 GLY 74 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 1s44B1 GLY 74 HA3 -0.00 0.15 0.59 -0.51 4.01 4.24 1s44B1 ASN 75 H 0.01 -0.02 -0.32 -0.55 8.53 7.65 1s44B1 ASN 75 HA -0.00 0.18 0.81 -0.75 4.76 4.99 1s44B1 ASN 75 HB2 0.01 -0.09 0.01 -0.04 2.88 2.77 1s44B1 ASN 75 HB3 0.01 0.16 0.02 -0.04 2.79 2.94 1s44B1 ASN 75 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1s44B1 ASN 75 HD22 0.02 -0.06 -0.05 -0.04 7.74 7.60 1s44B1 LEU 76 H -0.00 0.11 0.19 -0.55 8.37 8.12 1s44B1 LEU 76 HA -0.00 0.21 0.61 -0.75 4.35 4.42 1s44B1 LEU 76 HB2 0.00 -0.05 0.05 -0.04 1.64 1.61 1s44B1 LEU 76 HB3 0.01 0.11 -0.02 -0.04 1.64 1.69 1s44B1 LEU 76 HG -0.00 -0.06 0.11 -0.04 1.64 1.65 1s44B1 LEU 76 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1s44B1 LEU 76 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1s44B1 LEU 77 H 0.01 0.48 0.36 -0.55 8.37 8.67 1s44B1 LEU 77 HA 0.01 0.11 0.88 -0.75 4.35 4.60 1s44B1 LEU 77 HB2 0.01 0.01 -0.28 -0.04 1.64 1.35 1s44B1 LEU 77 HB3 0.01 -0.04 -0.14 -0.04 1.64 1.42 1s44B1 LEU 77 HG 0.01 -0.01 -0.41 -0.04 1.64 1.19 1s44B1 LEU 77 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1s44B1 LEU 77 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.65 1s44B1 LYS 78 H 0.02 0.23 0.21 -0.55 8.42 8.32 1s44B1 LYS 78 HA 0.02 0.34 1.02 -0.75 4.32 4.95 1s44B1 LYS 78 HB2 0.02 0.06 0.04 -0.04 1.87 1.96 1s44B1 LYS 78 HB3 0.02 -0.07 0.11 -0.04 1.79 1.81 1s44B1 LYS 78 HG2 0.03 -0.06 -0.38 -0.04 1.46 1.01 1s44B1 LYS 78 HG3 0.02 0.07 -0.07 -0.04 1.46 1.44 1s44B1 LYS 78 HD2 0.01 0.04 -0.08 -0.04 1.69 1.62 1s44B1 LYS 78 HD3 0.02 -0.11 -0.03 -0.04 1.68 1.52 1s44B1 LYS 78 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1s44B1 LYS 78 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.86 1s44B1 ARG 79 H 0.05 0.82 0.32 -0.55 8.46 9.10 1s44B1 ARG 79 HA 0.07 0.14 0.93 -0.75 4.34 4.73 1s44B1 ARG 79 HB2 0.07 -0.03 0.05 -0.04 1.90 1.95 1s44B1 ARG 79 HB3 0.15 0.06 -0.03 -0.04 1.80 1.93 1s44B1 ARG 79 HG2 0.01 0.07 -0.23 -0.04 1.67 1.48 1s44B1 ARG 79 HG3 -0.02 -0.03 -0.24 -0.04 1.67 1.33 1s44B1 ARG 79 HD2 -0.13 -0.14 -0.08 -0.04 3.22 2.82 1s44B1 ARG 79 HD3 -0.23 0.03 -0.08 -0.04 3.22 2.89 1s44B1 ASN 80 H 0.09 0.15 0.20 -0.55 8.53 8.42 1s44B1 ASN 80 HA 0.01 0.30 0.97 -0.75 4.76 5.29 1s44B1 ASN 80 HB2 0.02 -0.09 0.22 -0.04 2.88 2.99 1s44B1 ASN 80 HB3 -0.01 0.05 0.08 -0.04 2.79 2.87 1s44B1 ASN 80 HD21 0.02 0.02 -0.00 -0.04 7.03 7.02 1s44B1 ASN 80 HD22 0.02 -0.03 0.06 -0.04 7.74 7.74 1s44B1 GLY 81 H -0.16 0.69 0.44 -0.55 8.43 8.85 1s44B1 GLY 81 HA2 -0.69 0.23 1.08 -0.51 4.01 4.12 1s44B1 GLY 81 HA3 -1.22 -0.01 0.30 -0.51 4.01 2.57 1s44B1 LYS 82 H -0.34 0.67 0.42 -0.55 8.42 8.62 1s44B1 LYS 82 HA 0.02 0.26 0.75 -0.75 4.32 4.60 1s44B1 LYS 82 HB2 0.17 -0.06 0.02 -0.04 1.87 1.96 1s44B1 LYS 82 HB3 0.29 0.01 0.04 -0.04 1.79 2.09 1s44B1 LYS 82 HG2 0.05 0.02 0.09 -0.04 1.46 1.58 1s44B1 LYS 82 HG3 -0.01 0.01 -0.26 -0.04 1.46 1.16 1s44B1 LYS 82 HD2 0.07 -0.03 -0.12 -0.04 1.69 1.56 1s44B1 LYS 82 HD3 0.06 0.00 -0.07 -0.04 1.68 1.63 1s44B1 LYS 82 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1s44B1 LYS 82 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.85 1s44B1 LEU 83 H 0.24 0.58 0.26 -0.55 8.37 8.90 1s44B1 LEU 83 HA -0.07 0.40 0.98 -0.75 4.35 4.91 1s44B1 LEU 83 HB2 0.17 0.00 -0.11 -0.04 1.64 1.66 1s44B1 LEU 83 HB3 0.47 -0.10 0.13 -0.04 1.64 2.10 1s44B1 LEU 83 HG 0.26 -0.01 -0.21 -0.04 1.64 1.64 1s44B1 LEU 83 HD13 0.04 0.06 -0.22 -0.04 0.93 0.78 1s44B1 LEU 83 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1s44B1 TYR 84 H -0.34 0.56 0.29 -0.55 8.29 8.25 1s44B1 TYR 84 HA 0.18 0.17 0.89 -0.75 4.56 5.05 1s44B1 TYR 84 HB2 0.08 0.13 0.12 -0.04 3.06 3.35 1s44B1 TYR 84 HB3 0.08 -0.04 -0.05 -0.04 2.98 2.93 1s44B1 TYR 84 HD2 0.05 0.14 -0.27 -0.04 7.15 7.03 1s44B1 TYR 84 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.69 1s44B1 PRO 85 HA 0.34 0.05 0.64 -0.51 4.44 4.96 1s44B1 PRO 85 HB2 0.18 0.04 -0.00 -0.04 2.28 2.46 1s44B1 PRO 85 HB3 0.37 0.05 0.10 -0.04 2.02 2.50 1s44B1 PRO 85 HG2 0.21 0.05 0.11 -0.04 2.03 2.37 1s44B1 PRO 85 HG3 0.34 0.02 0.09 -0.04 2.03 2.44 1s44B1 PRO 85 HD2 0.23 0.09 0.24 -0.04 3.68 4.20 1s44B1 PRO 85 HD3 0.27 0.21 0.32 -0.04 3.65 4.40 1s44B1 ASN 86 H -0.04 0.51 0.40 -0.55 8.53 8.85 1s44B1 ASN 86 HA 0.08 0.06 0.45 -0.75 4.76 4.60 1s44B1 ASN 86 HB2 -0.39 0.07 0.00 -0.04 2.88 2.52 1s44B1 ASN 86 HB3 -0.36 0.15 0.22 -0.04 2.79 2.76 1s44B1 ASN 86 HD21 0.25 -0.00 -0.01 -0.04 7.03 7.22 1s44B1 ASN 86 HD22 0.16 0.07 -0.05 -0.04 7.74 7.87 1s44B1 PRO 87 HA -0.06 0.15 0.31 -0.51 4.44 4.32 1s44B1 PRO 87 HB2 -0.39 -0.01 0.07 -0.04 2.28 1.91 1s44B1 PRO 87 HB3 -0.18 0.03 0.12 -0.04 2.02 1.96 1s44B1 PRO 87 HG2 0.06 0.01 0.07 -0.04 2.03 2.13 1s44B1 PRO 87 HG3 0.08 0.11 0.08 -0.04 2.03 2.26 1s44B1 PRO 87 HD2 0.15 0.05 0.19 -0.04 3.68 4.03 1s44B1 PRO 87 HD3 0.21 0.20 0.24 -0.04 3.65 4.26 1s44B1 PHE 88 H 0.11 0.03 -0.37 -0.55 8.34 7.55 1s44B1 PHE 88 HA -0.02 0.15 0.42 -0.75 4.62 4.41 1s44B1 PHE 88 HB2 -0.05 -0.07 -0.02 -0.04 3.15 2.98 1s44B1 PHE 88 HB3 -0.03 0.03 0.08 -0.04 3.06 3.10 1s44B1 PHE 88 HD2 -0.00 -0.01 -0.00 -0.04 7.28 7.23 1s44B1 PHE 88 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1s44B1 PHE 88 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1s44B1 GLY 89 H -0.04 0.47 -0.33 -0.55 8.43 7.98 1s44B1 GLY 89 HA2 -0.09 0.08 0.24 -0.51 4.01 3.73 1s44B1 GLY 89 HA3 -0.05 0.11 0.52 -0.51 4.01 4.08 1s44B1 GLU 90 H -0.13 -0.08 -0.21 -0.55 8.60 7.64 1s44B1 GLU 90 HA -0.20 0.12 0.43 -0.75 4.29 3.88 1s44B1 GLU 90 HB2 -0.51 -0.07 0.01 -0.04 2.09 1.49 1s44B1 GLU 90 HB3 -0.20 0.03 -0.03 -0.04 1.99 1.75 1s44B1 GLU 90 HG2 -0.05 0.05 -0.04 -0.04 2.34 2.26 1s44B1 GLU 90 HG3 -0.01 -0.06 -0.08 -0.04 2.34 2.15 1s44B1 PRO 91 HA -1.68 0.17 0.42 -0.51 4.44 2.83 1s44B1 PRO 91 HB2 -0.16 0.00 0.07 -0.04 2.28 2.16 1s44B1 PRO 91 HB3 -0.45 0.07 0.09 -0.04 2.02 1.68 1s44B1 PRO 91 HG2 -0.08 -0.10 0.01 -0.04 2.03 1.81 1s44B1 PRO 91 HG3 -0.14 0.03 0.06 -0.04 2.03 1.94 1s44B1 PRO 91 HD2 -0.12 0.05 0.09 -0.04 3.68 3.66 1s44B1 PRO 91 HD3 -0.20 0.20 0.22 -0.04 3.65 3.83 1s44B1 HIS 92 H -0.84 0.68 -0.04 -0.55 8.41 7.67 1s44B1 HIS 92 HA 0.24 0.10 0.41 -0.75 4.63 4.63 1s44B1 HIS 92 HB2 0.07 0.05 0.09 -0.04 3.26 3.43 1s44B1 HIS 92 HB3 0.02 0.05 -0.03 -0.04 3.20 3.20 1s44B1 HIS 92 HD2 0.02 0.31 -0.21 -0.04 6.97 7.05 1s44B1 HIS 92 HE1 -0.03 -0.00 -0.07 -0.04 7.75 7.60 1s44B1 LEU 93 H 0.33 0.41 0.25 -0.55 8.37 8.82 1s44B1 LEU 93 HA 0.26 0.13 0.70 -0.75 4.35 4.68 1s44B1 LEU 93 HB2 0.16 0.10 0.00 -0.04 1.64 1.86 1s44B1 LEU 93 HB3 0.14 0.03 -0.17 -0.04 1.64 1.61 1s44B1 LEU 93 HG 0.46 -0.07 -0.17 -0.04 1.64 1.82 1s44B1 LEU 93 HD13 0.04 0.00 -0.15 -0.04 0.93 0.78 1s44B1 LEU 93 HD23 0.31 0.00 -0.31 -0.04 0.89 0.85 1s44B1 SER 94 H -0.05 0.85 0.30 -0.55 8.46 9.01 1s44B1 SER 94 HA 0.02 0.22 0.81 -0.75 4.49 4.79 1s44B1 SER 94 HB2 -0.61 0.03 0.05 -0.04 3.95 3.38 1s44B1 SER 94 HB3 -0.26 0.00 -0.14 -0.04 3.93 3.50 1s44B1 ILE 95 H -0.03 0.60 0.25 -0.55 8.25 8.52 1s44B1 ILE 95 HA -0.11 0.25 0.99 -0.75 4.18 4.55 1s44B1 ILE 95 HB 0.01 -0.03 -0.00 -0.04 1.89 1.83 1s44B1 ILE 95 HG12 0.14 -0.04 -0.12 -0.04 1.49 1.42 1s44B1 ILE 95 HG13 0.12 0.02 -0.24 -0.04 1.21 1.07 1s44B1 ILE 95 HG23 0.02 0.03 -0.02 -0.04 0.93 0.92 1s44B1 ILE 95 HD13 0.01 0.05 -0.04 -0.04 0.88 0.86 1s44B1 ASP 96 H -0.19 0.68 0.32 -0.55 8.40 8.66 1s44B1 ASP 96 HA -0.05 0.19 0.78 -0.75 4.63 4.80 1s44B1 ASP 96 HB2 -0.08 -0.03 -0.24 -0.04 2.71 2.32 1s44B1 ASP 96 HB3 0.07 -0.05 0.01 -0.04 2.70 2.69 1s44B1 TYR 97 H 0.00 0.41 0.07 -0.55 8.29 8.22 1s44B1 TYR 97 HA -0.04 0.21 0.98 -0.75 4.56 4.95 1s44B1 TYR 97 HB2 -0.18 -0.03 -0.02 -0.04 3.06 2.79 1s44B1 TYR 97 HB3 -0.08 0.12 -0.06 -0.04 2.98 2.92 1s44B1 TYR 97 HD2 -0.10 0.02 -0.36 -0.04 7.15 6.68 1s44B1 TYR 97 HE2 -0.06 0.01 -0.25 -0.04 6.85 6.50 1s44B1 GLU 98 H 0.05 0.56 0.24 -0.55 8.60 8.90 1s44B1 GLU 98 HA 0.04 -0.00 0.47 -0.75 4.29 4.04 1s44B1 GLU 98 HB2 0.06 -0.02 0.22 -0.04 2.09 2.31 1s44B1 GLU 98 HB3 0.04 0.01 -0.00 -0.04 1.99 2.00 1s44B1 GLU 98 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1s44B1 GLU 98 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 1s44B1 ASN 99 H 0.04 0.09 0.21 -0.55 8.53 8.33 1s44B1 ASN 99 HA 0.04 -0.01 0.37 -0.75 4.76 4.40 1s44B1 ASN 99 HB2 0.04 0.11 0.25 -0.04 2.88 3.23 1s44B1 ASN 99 HB3 0.04 -0.03 0.19 -0.04 2.79 2.95 1s44B1 ASN 99 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.92 1s44B1 ASN 99 HD22 0.04 0.05 -0.05 -0.04 7.74 7.73 1s44B1 SER 100 H 0.03 0.27 -0.06 -0.55 8.46 8.16 1s44B1 SER 100 HA 0.09 0.08 0.64 -0.75 4.49 4.54 1s44B1 SER 100 HB2 -0.06 0.08 -0.33 -0.04 3.95 3.60 1s44B1 SER 100 HB3 -0.11 0.09 -0.10 -0.04 3.93 3.77 1s44B1 PHE 101 H -0.80 0.11 0.13 -0.55 8.34 7.23 1s44B1 PHE 101 HA 0.01 0.19 0.88 -0.75 4.62 4.94 1s44B1 PHE 101 HB2 -0.04 0.04 0.17 -0.04 3.15 3.27 1s44B1 PHE 101 HB3 -0.04 0.00 0.02 -0.04 3.06 3.01 1s44B1 PHE 101 HD2 -0.11 0.05 -0.17 -0.04 7.28 7.01 1s44B1 PHE 101 HE2 -0.34 0.02 -0.09 -0.04 7.38 6.93 1s44B1 PHE 101 HZ -1.26 -0.04 -0.08 -0.04 7.32 5.89 1s44B1 ALA 102 H 0.21 0.17 0.22 -0.55 8.40 8.45 1s44B1 ALA 102 HA -0.03 0.39 1.12 -0.75 4.34 5.06 1s44B1 ALA 102 HB3 0.07 -0.03 -0.03 -0.04 1.41 1.38 1s44B1 ALA 103 H 0.03 0.58 0.34 -0.55 8.40 8.80 1s44B1 ALA 103 HA 0.11 0.16 0.94 -0.75 4.34 4.80 1s44B1 ALA 103 HB3 0.14 0.00 -0.05 -0.04 1.41 1.47 1s44B1 PRO 104 HA 0.12 0.22 0.71 -0.51 4.44 4.99 1s44B1 PRO 104 HB2 -0.29 -0.01 0.00 -0.04 2.28 1.93 1s44B1 PRO 104 HB3 -0.51 -0.00 0.11 -0.04 2.02 1.58 1s44B1 PRO 104 HG2 -0.08 0.08 0.20 -0.04 2.03 2.19 1s44B1 PRO 104 HG3 -0.06 0.03 0.15 -0.04 2.03 2.11 1s44B1 PRO 104 HD2 0.04 0.09 0.26 -0.04 3.68 4.03 1s44B1 PRO 104 HD3 0.06 0.13 0.20 -0.04 3.65 3.99 1s44B1 LEU 105 H 0.11 0.57 0.31 -0.55 8.37 8.82 1s44B1 LEU 105 HA 0.03 0.27 0.90 -0.75 4.35 4.80 1s44B1 LEU 105 HB2 0.03 0.02 -0.27 -0.04 1.64 1.38 1s44B1 LEU 105 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.52 1s44B1 LEU 105 HG -0.05 -0.01 -0.32 -0.04 1.64 1.22 1s44B1 LEU 105 HD13 0.00 0.01 -0.16 -0.04 0.93 0.75 1s44B1 LEU 105 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 1s44B1 VAL 106 H 0.08 0.74 0.35 -0.55 8.24 8.86 1s44B1 VAL 106 HA 0.10 0.12 0.83 -0.75 4.13 4.42 1s44B1 VAL 106 HB 0.17 0.05 0.11 -0.04 2.12 2.41 1s44B1 VAL 106 HG13 0.07 -0.01 -0.31 -0.04 0.97 0.68 1s44B1 VAL 106 HG23 0.06 -0.00 -0.08 -0.04 0.95 0.88 1s44B1 ILE 107 H -0.01 0.21 0.06 -0.55 8.25 7.97 1s44B1 ILE 107 HA -0.12 0.17 0.91 -0.75 4.18 4.38 1s44B1 ILE 107 HB -0.18 0.02 0.11 -0.04 1.89 1.79 1s44B1 ILE 107 HG12 -0.39 0.02 -0.13 -0.04 1.49 0.94 1s44B1 ILE 107 HG13 -0.22 -0.05 -0.19 -0.04 1.21 0.70 1s44B1 ILE 107 HG23 -0.28 -0.01 -0.20 -0.04 0.93 0.39 1s44B1 ILE 107 HD13 -0.79 0.01 -0.11 -0.04 0.88 -0.05 1s44B1 LEU 108 H -0.05 0.51 0.20 -0.55 8.37 8.49 1s44B1 LEU 108 HA -0.07 0.06 0.38 -0.75 4.35 3.97 1s44B1 LEU 108 HB2 -0.13 0.01 -0.02 -0.04 1.64 1.46 1s44B1 LEU 108 HB3 -0.29 -0.04 -0.00 -0.04 1.64 1.26 1s44B1 LEU 108 HG -0.26 0.02 -0.06 -0.04 1.64 1.29 1s44B1 LEU 108 HD13 -0.12 0.01 -0.05 -0.04 0.93 0.73 1s44B1 LEU 108 HD23 -0.63 -0.01 -0.21 -0.04 0.89 -0.00 1s44B1 GLU 109 H -0.11 0.32 0.09 -0.55 8.60 8.35 1s44B1 GLU 109 HA -0.08 0.18 0.60 -0.75 4.29 4.24 1s44B1 GLU 109 HB2 -0.05 0.14 -0.32 -0.04 2.09 1.82 1s44B1 GLU 109 HB3 0.04 -0.11 -0.08 -0.04 1.99 1.79 1s44B1 GLU 109 HG2 0.14 -0.08 -0.21 -0.04 2.34 2.15 1s44B1 GLU 109 HG3 0.02 0.07 0.05 -0.04 2.34 2.44 1s44B1 THR 110 H -0.20 0.36 0.15 -0.55 8.28 8.04 1s44B1 THR 110 HA -0.67 0.08 0.30 -0.75 4.39 3.35 1s44B1 THR 110 HB -0.35 0.05 0.16 -0.04 4.32 4.13 1s44B1 THR 110 HG23 -0.76 0.02 -0.12 -0.04 1.22 0.32 1s44B1 ASP 111 H -0.88 0.27 0.21 -0.55 8.40 7.45 1s44B1 ASP 111 HA -0.09 0.31 0.94 -0.75 4.63 5.03 1s44B1 ASP 111 HB2 0.03 0.06 0.21 -0.04 2.71 2.97 1s44B1 ASP 111 HB3 -0.01 0.05 0.07 -0.04 2.70 2.76 1s44B1 TYR 112 H -0.31 0.14 0.04 -0.55 8.29 7.61 1s44B1 TYR 112 HA 0.29 0.09 0.31 -0.75 4.56 4.49 1s44B1 TYR 112 HB2 -0.00 0.12 -0.06 -0.04 3.06 3.08 1s44B1 TYR 112 HB3 0.03 0.23 -0.03 -0.04 2.98 3.17 1s44B1 TYR 112 HD2 0.12 0.09 -0.38 -0.04 7.15 6.94 1s44B1 TYR 112 HE2 0.01 0.02 -0.14 -0.04 6.85 6.71 1s44B1 SER 113 H 0.02 0.42 -0.28 -0.55 8.46 8.08 1s44B1 SER 113 HA -0.14 0.32 0.82 -0.75 4.49 4.74 1s44B1 SER 113 HB2 -0.05 -0.04 0.13 -0.04 3.95 3.95 1s44B1 SER 113 HB3 -0.03 0.05 0.10 -0.04 3.93 4.01 1s44B1 ASN 114 H -0.08 -0.11 -0.16 -0.55 8.53 7.64 1s44B1 ASN 114 HA -0.12 0.26 1.09 -0.75 4.76 5.24 1s44B1 ASN 114 HB2 -0.34 -0.05 0.07 -0.04 2.88 2.52 1s44B1 ASN 114 HB3 -0.72 -0.05 0.03 -0.04 2.79 2.01 1s44B1 ASN 114 HD21 -0.01 0.06 -0.11 -0.04 7.03 6.93 1s44B1 ASN 114 HD22 -0.08 -0.04 -0.09 -0.04 7.74 7.49 1s44B1 TYR 115 H -0.10 0.02 0.16 -0.55 8.29 7.81 1s44B1 TYR 115 HA 0.30 0.43 1.11 -0.75 4.56 5.65 1s44B1 TYR 115 HB2 0.05 0.14 0.05 -0.04 3.06 3.26 1s44B1 TYR 115 HB3 -0.07 -0.08 -0.24 -0.04 2.98 2.55 1s44B1 TYR 115 HD2 -0.16 0.00 -0.20 -0.04 7.15 6.75 1s44B1 TYR 115 HE2 0.03 0.05 -0.18 -0.04 6.85 6.70 1s44B1 ALA 116 H 0.15 0.65 0.35 -0.55 8.40 9.01 1s44B1 ALA 116 HA -0.26 0.16 0.73 -0.75 4.34 4.21 1s44B1 ALA 116 HB3 -0.68 0.02 0.02 -0.04 1.41 0.72 1s44B1 CYS 117 H -0.06 0.77 0.34 -0.55 8.50 9.00 1s44B1 CYS 117 HA 0.26 0.26 1.04 -0.75 4.58 5.38 1s44B1 CYS 117 HB2 -0.16 -0.12 0.20 -0.04 2.97 2.85 1s44B1 CYS 117 HB3 -0.06 0.06 0.13 -0.04 2.97 3.06 1s44B1 LEU 118 H 0.31 0.66 0.35 -0.55 8.37 9.14 1s44B1 LEU 118 HA 0.05 0.25 1.14 -0.75 4.35 5.03 1s44B1 LEU 118 HB2 0.05 -0.05 0.01 -0.04 1.64 1.61 1s44B1 LEU 118 HB3 -0.12 0.04 -0.01 -0.04 1.64 1.51 1s44B1 LEU 118 HG -0.58 -0.04 -0.29 -0.04 1.64 0.68 1s44B1 LEU 118 HD13 -1.45 0.01 -0.18 -0.04 0.93 -0.73 1s44B1 LEU 118 HD23 -0.34 0.03 -0.29 -0.04 0.89 0.25 1s44B1 TYR 119 H 0.22 0.63 0.39 -0.55 8.29 8.98 1s44B1 TYR 119 HA 0.30 0.26 1.12 -0.75 4.56 5.49 1s44B1 TYR 119 HB2 0.29 -0.02 -0.26 -0.04 3.06 3.02 1s44B1 TYR 119 HB3 0.10 -0.05 0.02 -0.04 2.98 3.01 1s44B1 TYR 119 HD2 0.16 -0.03 -0.12 -0.04 7.15 7.11 1s44B1 TYR 119 HE2 0.04 -0.02 -0.14 -0.04 6.85 6.70 1s44B1 SER 120 H -0.21 0.60 0.38 -0.55 8.46 8.68 1s44B1 SER 120 HA -0.09 0.13 0.87 -0.75 4.49 4.64 1s44B1 SER 120 HB2 0.14 -0.02 -0.00 -0.04 3.95 4.03 1s44B1 SER 120 HB3 0.23 -0.07 0.14 -0.04 3.93 4.19 1s44B1 CYS 121 H -0.15 0.26 0.21 -0.55 8.50 8.28 1s44B1 CYS 121 HA -0.17 0.36 1.05 -0.75 4.58 5.06 1s44B1 CYS 121 HB2 -0.41 -0.01 -0.20 -0.04 2.97 2.31 1s44B1 CYS 121 HB3 -0.07 -0.05 0.01 -0.04 2.97 2.82 1s44B1 ILE 122 H -0.10 0.64 0.40 -0.55 8.25 8.65 1s44B1 ILE 122 HA -0.10 0.13 0.95 -0.75 4.18 4.41 1s44B1 ILE 122 HB -0.04 0.03 -0.04 -0.04 1.89 1.80 1s44B1 ILE 122 HG12 -0.18 -0.03 -0.12 -0.04 1.49 1.12 1s44B1 ILE 122 HG13 -0.14 0.04 0.07 -0.04 1.21 1.14 1s44B1 ILE 122 HG23 -0.23 0.02 0.03 -0.04 0.93 0.71 1s44B1 ILE 122 HD13 -0.03 -0.00 0.06 -0.04 0.88 0.87 1s44B1 ASP 123 H -0.12 0.16 0.20 -0.55 8.40 8.10 1s44B1 ASP 123 HA -0.17 0.19 1.17 -0.75 4.63 5.06 1s44B1 ASP 123 HB2 -0.07 -0.03 0.18 -0.04 2.71 2.75 1s44B1 ASP 123 HB3 -0.06 0.18 0.11 -0.04 2.70 2.89 1s44B1 TYR 124 H -0.15 0.69 0.41 -0.55 8.29 8.69 1s44B1 TYR 124 HA -0.06 0.19 0.89 -0.75 4.56 4.82 1s44B1 TYR 124 HB2 -0.70 0.04 0.06 -0.04 3.06 2.41 1s44B1 TYR 124 HB3 -0.49 -0.14 0.14 -0.04 2.98 2.45 1s44B1 TYR 124 HD2 -0.17 -0.01 -0.19 -0.04 7.15 6.74 1s44B1 TYR 124 HE2 0.06 0.05 -0.18 -0.04 6.85 6.74 1s44B1 ASN 125 H 0.17 0.16 0.16 -0.55 8.53 8.48 1s44B1 ASN 125 HA 0.06 0.19 0.71 -0.75 4.76 4.97 1s44B1 ASN 125 HB2 0.09 0.03 0.16 -0.04 2.88 3.12 1s44B1 ASN 125 HB3 0.09 0.03 0.10 -0.04 2.79 2.97 1s44B1 ASN 125 HD21 0.11 0.01 0.00 -0.04 7.03 7.11 1s44B1 ASN 125 HD22 0.09 0.01 0.03 -0.04 7.74 7.83 1s44B1 PHE 126 H -0.18 0.03 -0.22 -0.55 8.34 7.41 1s44B1 PHE 126 HA 0.08 0.23 0.74 -0.75 4.62 4.92 1s44B1 PHE 126 HB2 0.06 0.06 0.12 -0.04 3.15 3.35 1s44B1 PHE 126 HB3 0.03 0.00 -0.07 -0.04 3.06 2.98 1s44B1 PHE 126 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.22 1s44B1 PHE 126 HE2 -0.69 0.03 -0.07 -0.04 7.38 6.62 1s44B1 PHE 126 HZ -0.64 0.04 -0.07 -0.04 7.32 6.61 1s44B1 GLY 127 H 0.01 0.20 -0.21 -0.55 8.43 7.89 1s44B1 GLY 127 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1s44B1 GLY 127 HA3 0.06 0.12 0.36 -0.51 4.01 4.03 1s44B1 TYR 128 H -0.08 -0.04 -0.11 -0.55 8.29 7.51 1s44B1 TYR 128 HA 0.00 0.24 0.87 -0.75 4.56 4.92 1s44B1 TYR 128 HB2 -0.43 -0.18 -0.14 -0.04 3.06 2.27 1s44B1 TYR 128 HB3 -0.01 0.10 -0.05 -0.04 2.98 2.98 1s44B1 TYR 128 HD2 0.08 -0.01 -0.62 -0.04 7.15 6.56 1s44B1 TYR 128 HE2 0.11 0.04 -0.08 -0.04 6.85 6.88 1s44B1 HIS 129 H -0.04 0.74 0.30 -0.55 8.41 8.86 1s44B1 HIS 129 HA -0.29 0.06 0.91 -0.75 4.63 4.56 1s44B1 HIS 129 HB2 -0.13 0.01 0.02 -0.04 3.26 3.13 1s44B1 HIS 129 HB3 -0.10 -0.18 -0.01 -0.04 3.20 2.87 1s44B1 HIS 129 HD2 -0.03 -0.05 -0.32 -0.04 6.97 6.51 1s44B1 HIS 129 HE1 -0.02 0.12 -0.28 -0.04 7.75 7.53 1s44B1 SER 130 H -0.25 0.47 0.37 -0.55 8.46 8.50 1s44B1 SER 130 HA -0.10 0.50 1.08 -0.75 4.49 5.22 1s44B1 SER 130 HB2 0.06 -0.12 0.15 -0.04 3.95 4.00 1s44B1 SER 130 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93 1s44B1 ASP 131 H -0.36 0.35 0.26 -0.55 8.40 8.09 1s44B1 ASP 131 HA -0.38 0.30 0.94 -0.75 4.63 4.74 1s44B1 ASP 131 HB2 -0.49 -0.00 0.16 -0.04 2.71 2.34 1s44B1 ASP 131 HB3 -0.06 -0.07 0.06 -0.04 2.70 2.59 1s44B1 PHE 132 H -0.31 0.53 0.31 -0.55 8.34 8.32 1s44B1 PHE 132 HA -0.25 0.12 0.75 -0.75 4.62 4.48 1s44B1 PHE 132 HB2 0.02 -0.05 0.08 -0.04 3.15 3.16 1s44B1 PHE 132 HB3 -0.17 0.02 -0.01 -0.04 3.06 2.86 1s44B1 PHE 132 HD2 -0.11 0.06 -0.12 -0.04 7.28 7.06 1s44B1 PHE 132 HE2 -0.37 0.03 -0.03 -0.04 7.38 6.97 1s44B1 PHE 132 HZ -0.05 -0.04 -0.05 -0.04 7.32 7.14 1s44B1 SER 133 H -0.38 0.17 0.23 -0.55 8.46 7.93 1s44B1 SER 133 HA 0.21 0.37 1.06 -0.75 4.49 5.38 1s44B1 SER 133 HB2 -0.73 -0.08 -0.02 -0.04 3.95 3.08 1s44B1 SER 133 HB3 -0.71 0.02 -0.03 -0.04 3.93 3.17 1s44B1 PHE 134 H 0.47 0.54 0.37 -0.55 8.34 9.17 1s44B1 PHE 134 HA 0.33 0.26 1.14 -0.75 4.62 5.60 1s44B1 PHE 134 HB2 0.00 -0.11 -0.04 -0.04 3.15 2.97 1s44B1 PHE 134 HB3 0.32 0.07 -0.05 -0.04 3.06 3.36 1s44B1 PHE 134 HD2 0.19 0.03 -0.21 -0.04 7.28 7.24 1s44B1 PHE 134 HE2 0.11 0.02 -0.19 -0.04 7.38 7.28 1s44B1 PHE 134 HZ 0.07 -0.02 -0.16 -0.04 7.32 7.17 1s44B1 ILE 135 H 0.44 0.74 0.36 -0.55 8.25 9.24 1s44B1 ILE 135 HA 0.31 0.23 1.04 -0.75 4.18 5.00 1s44B1 ILE 135 HB 0.33 -0.07 0.17 -0.04 1.89 2.28 1s44B1 ILE 135 HG12 0.16 0.03 0.02 -0.04 1.49 1.66 1s44B1 ILE 135 HG13 -0.21 -0.05 -0.27 -0.04 1.21 0.64 1s44B1 ILE 135 HG23 0.14 -0.00 -0.07 -0.04 0.93 0.95 1s44B1 ILE 135 HD13 -0.39 -0.01 -0.09 -0.04 0.88 0.36 1s44B1 PHE 136 H 0.31 0.70 0.38 -0.55 8.34 9.17 1s44B1 PHE 136 HA 0.22 0.24 0.94 -0.75 4.62 5.26 1s44B1 PHE 136 HB2 -0.36 -0.04 0.10 -0.04 3.15 2.80 1s44B1 PHE 136 HB3 -0.21 0.06 -0.14 -0.04 3.06 2.72 1s44B1 PHE 136 HD2 -0.58 -0.01 -0.35 -0.04 7.28 6.30 1s44B1 PHE 136 HE2 -0.06 0.01 -0.18 -0.04 7.38 7.11 1s44B1 PHE 136 HZ -0.14 -0.01 -0.18 -0.04 7.32 6.95 1s44B1 SER 137 H 0.39 0.74 0.40 -0.55 8.46 9.44 1s44B1 SER 137 HA 0.39 0.27 1.05 -0.75 4.49 5.44 1s44B1 SER 137 HB2 0.19 -0.11 -0.13 -0.04 3.95 3.85 1s44B1 SER 137 HB3 0.27 0.21 0.06 -0.04 3.93 4.44 1s44B1 ARG 138 H 0.11 0.50 0.25 -0.55 8.46 8.76 1s44B1 ARG 138 HA -0.18 0.25 0.77 -0.75 4.34 4.42 1s44B1 ARG 138 HB2 -0.15 -0.01 0.12 -0.04 1.90 1.83 1s44B1 ARG 138 HB3 -0.23 -0.02 0.18 -0.04 1.80 1.68 1s44B1 ARG 138 HG2 -0.56 -0.18 -0.41 -0.04 1.67 0.48 1s44B1 ARG 138 HG3 -0.44 0.07 -0.20 -0.04 1.67 1.06 1s44B1 ARG 138 HD2 -0.81 0.02 0.08 -0.04 3.22 2.46 1s44B1 ARG 138 HD3 -1.96 -0.06 -0.13 -0.04 3.22 1.03 1s44B1 SER 139 H 0.10 0.11 -0.22 -0.55 8.46 7.90 1s44B1 SER 139 HA -0.18 0.15 0.71 -0.75 4.49 4.42 1s44B1 SER 139 HB2 -0.08 -0.15 0.14 -0.04 3.95 3.82 1s44B1 SER 139 HB3 -0.04 0.08 -0.10 -0.04 3.93 3.83 1s44B1 ALA 140 H -0.27 0.08 0.14 -0.55 8.40 7.80 1s44B1 ALA 140 HA -0.30 0.14 0.27 -0.75 4.34 3.69 1s44B1 ALA 140 HB3 -0.14 -0.03 0.08 -0.04 1.41 1.28 1s44B1 ASN 141 H -0.01 -0.03 -0.08 -0.55 8.53 7.87 1s44B1 ASN 141 HA 0.21 0.24 0.78 -0.75 4.76 5.24 1s44B1 ASN 141 HB2 0.04 -0.04 -0.07 -0.04 2.88 2.77 1s44B1 ASN 141 HB3 0.09 -0.01 0.00 -0.04 2.79 2.83 1s44B1 ASN 141 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1s44B1 ASN 141 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1s44B1 LEU 142 H 0.06 0.31 0.03 -0.55 8.37 8.22 1s44B1 LEU 142 HA 0.01 0.05 0.66 -0.75 4.35 4.31 1s44B1 LEU 142 HB2 -0.16 0.14 -0.25 -0.04 1.64 1.33 1s44B1 LEU 142 HB3 -1.01 -0.01 -0.02 -0.04 1.64 0.56 1s44B1 LEU 142 HG -0.06 -0.01 -0.14 -0.04 1.64 1.38 1s44B1 LEU 142 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 1s44B1 LEU 142 HD23 -0.22 0.01 -0.19 -0.04 0.89 0.45 1s44B1 ALA 143 H 0.11 0.16 0.08 -0.55 8.40 8.21 1s44B1 ALA 143 HA -0.02 0.10 0.55 -0.75 4.34 4.22 1s44B1 ALA 143 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1s44B1 ASP 144 H -0.06 0.21 0.19 -0.55 8.40 8.20 1s44B1 ASP 144 HA -0.07 0.09 0.37 -0.75 4.63 4.27 1s44B1 ASP 144 HB2 -0.02 0.08 0.14 -0.04 2.71 2.87 1s44B1 ASP 144 HB3 -0.05 -0.02 0.16 -0.04 2.70 2.75 1s44B1 GLN 145 H -0.22 0.05 -0.33 -0.55 8.47 7.43 1s44B1 GLN 145 HA -0.19 0.10 0.23 -0.75 4.36 3.73 1s44B1 GLN 145 HB2 -0.34 0.07 0.02 -0.04 2.15 1.86 1s44B1 GLN 145 HB3 -0.27 0.01 0.06 -0.04 2.02 1.78 1s44B1 GLN 145 HG2 -0.76 -0.16 -0.04 -0.04 2.40 1.40 1s44B1 GLN 145 HG3 -1.69 0.06 -0.18 -0.04 2.39 0.55 1s44B1 GLN 145 HE21 -0.09 0.06 -0.01 -0.04 6.97 6.88 1s44B1 GLN 145 HE22 -0.80 -0.03 -0.02 -0.04 7.69 6.80 1s44B1 TYR 146 H -0.34 0.26 -0.26 -0.55 8.29 7.40 1s44B1 TYR 146 HA -0.41 0.12 0.60 -0.75 4.56 4.11 1s44B1 TYR 146 HB2 -0.18 0.09 -0.00 -0.04 3.06 2.93 1s44B1 TYR 146 HB3 -0.36 -0.00 -0.09 -0.04 2.98 2.49 1s44B1 TYR 146 HD2 -0.11 -0.02 -0.02 -0.04 7.15 6.96 1s44B1 TYR 146 HE2 0.05 0.04 -0.02 -0.04 6.85 6.87 1s44B1 VAL 147 H -0.13 0.42 -0.10 -0.55 8.24 7.89 1s44B1 VAL 147 HA -0.13 0.04 0.50 -0.75 4.13 3.78 1s44B1 VAL 147 HB -0.09 0.04 0.08 -0.04 2.12 2.11 1s44B1 VAL 147 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 1s44B1 VAL 147 HG23 -0.35 0.03 -0.11 -0.04 0.95 0.48 1s44B1 LYS 148 H -0.10 0.62 -0.24 -0.55 8.42 8.14 1s44B1 LYS 148 HA -0.03 0.01 0.28 -0.75 4.32 3.82 1s44B1 LYS 148 HB2 -0.09 0.14 0.05 -0.04 1.87 1.93 1s44B1 LYS 148 HB3 -0.05 -0.01 -0.07 -0.04 1.79 1.61 1s44B1 LYS 148 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1s44B1 LYS 148 HG3 -0.05 0.08 0.01 -0.04 1.46 1.45 1s44B1 LYS 148 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 1s44B1 LYS 148 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 1s44B1 LYS 148 HE2 -0.04 -0.04 -0.08 -0.04 2.99 2.78 1s44B1 LYS 148 HE3 -0.08 0.00 -0.18 -0.04 2.99 2.69 1s44B1 LYS 149 H -0.15 0.26 -0.33 -0.55 8.42 7.65 1s44B1 LYS 149 HA -0.07 0.04 0.47 -0.75 4.32 4.01 1s44B1 LYS 149 HB2 -0.40 0.26 0.20 -0.04 1.87 1.89 1s44B1 LYS 149 HB3 -0.21 -0.04 -0.04 -0.04 1.79 1.47 1s44B1 LYS 149 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.38 1s44B1 LYS 149 HG3 -0.13 0.23 0.13 -0.04 1.46 1.64 1s44B1 LYS 149 HD2 -0.26 -0.05 -0.01 -0.04 1.69 1.32 1s44B1 LYS 149 HD3 0.09 0.00 -0.03 -0.04 1.68 1.70 1s44B1 LYS 149 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.86 1s44B1 LYS 149 HE3 0.18 -0.01 -0.04 -0.04 2.99 3.08 1s44B1 CYS 150 H -0.12 0.44 -0.11 -0.55 8.50 8.16 1s44B1 CYS 150 HA -0.03 0.03 0.41 -0.75 4.58 4.24 1s44B1 CYS 150 HB2 0.05 0.11 0.14 -0.04 2.97 3.24 1s44B1 CYS 150 HB3 0.37 -0.03 0.02 -0.04 2.97 3.29 1s44B1 GLU 151 H 0.01 0.63 -0.12 -0.55 8.60 8.57 1s44B1 GLU 151 HA 0.20 -0.02 0.28 -0.75 4.29 3.99 1s44B1 GLU 151 HB2 0.02 0.01 0.01 -0.04 2.09 2.10 1s44B1 GLU 151 HB3 0.02 0.14 0.09 -0.04 1.99 2.20 1s44B1 GLU 151 HG2 0.08 -0.01 -0.20 -0.04 2.34 2.16 1s44B1 GLU 151 HG3 0.10 -0.05 -0.00 -0.04 2.34 2.35 1s44B1 ALA 152 H 0.01 0.65 -0.18 -0.55 8.40 8.33 1s44B1 ALA 152 HA 0.02 -0.00 0.52 -0.75 4.34 4.12 1s44B1 ALA 152 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1s44B1 ALA 153 H -0.05 0.44 -0.30 -0.55 8.40 7.94 1s44B1 ALA 153 HA -0.11 0.03 0.25 -0.75 4.34 3.76 1s44B1 ALA 153 HB3 -0.26 0.01 0.04 -0.04 1.41 1.17 1s44B1 PHE 154 H 0.03 0.49 -0.15 -0.55 8.34 8.16 1s44B1 PHE 154 HA -0.04 0.04 0.37 -0.75 4.62 4.24 1s44B1 PHE 154 HB2 0.16 0.08 0.08 -0.04 3.15 3.43 1s44B1 PHE 154 HB3 0.15 -0.03 -0.09 -0.04 3.06 3.04 1s44B1 PHE 154 HD2 0.06 0.03 -0.17 -0.04 7.28 7.17 1s44B1 PHE 154 HE2 0.21 -0.00 -0.08 -0.04 7.38 7.46 1s44B1 PHE 154 HZ 0.26 0.07 0.05 -0.04 7.32 7.66 1s44B1 LYS 155 H 0.14 0.56 -0.09 -0.55 8.42 8.47 1s44B1 LYS 155 HA 0.08 0.09 0.43 -0.75 4.32 4.17 1s44B1 LYS 155 HB2 0.05 0.11 0.18 -0.04 1.87 2.17 1s44B1 LYS 155 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 1s44B1 LYS 155 HG2 0.08 -0.05 0.09 -0.04 1.46 1.54 1s44B1 LYS 155 HG3 0.11 0.11 0.10 -0.04 1.46 1.73 1s44B1 LYS 155 HD2 0.05 -0.01 -0.05 -0.04 1.69 1.63 1s44B1 LYS 155 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 1s44B1 LYS 155 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 1s44B1 LYS 155 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1s44B1 ASN 156 H -0.01 0.50 -0.33 -0.55 8.53 8.15 1s44B1 ASN 156 HA -0.01 -0.01 0.37 -0.75 4.76 4.36 1s44B1 ASN 156 HB2 -0.03 0.04 0.11 -0.04 2.88 2.96 1s44B1 ASN 156 HB3 -0.06 0.17 0.06 -0.04 2.79 2.91 1s44B1 ASN 156 HD21 -0.03 -0.07 -0.02 -0.04 7.03 6.87 1s44B1 ASN 156 HD22 -0.06 0.05 -0.05 -0.04 7.74 7.64 1s44B1 ILE 157 H -0.04 0.32 -0.54 -0.55 8.25 7.44 1s44B1 ILE 157 HA -0.06 0.23 1.05 -0.75 4.18 4.65 1s44B1 ILE 157 HB -0.16 -0.08 0.11 -0.04 1.89 1.72 1s44B1 ILE 157 HG12 -0.18 0.17 0.08 -0.04 1.49 1.52 1s44B1 ILE 157 HG13 -0.10 0.08 -0.11 -0.04 1.21 1.04 1s44B1 ILE 157 HG23 -0.13 0.01 -0.09 -0.04 0.93 0.68 1s44B1 ILE 157 HD13 -0.73 -0.04 -0.09 -0.04 0.88 -0.02 1s44B1 ASN 158 H 0.01 0.52 -0.27 -0.55 8.53 8.23 1s44B1 ASN 158 HA 0.03 0.06 0.28 -0.75 4.76 4.37 1s44B1 ASN 158 HB2 -0.00 -0.04 -0.43 -0.04 2.88 2.37 1s44B1 ASN 158 HB3 0.02 0.07 0.09 -0.04 2.79 2.93 1s44B1 ASN 158 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 1s44B1 ASN 158 HD22 0.01 0.02 -0.01 -0.04 7.74 7.73 1s44B1 VAL 159 H 0.07 0.53 -0.15 -0.55 8.24 8.15 1s44B1 VAL 159 HA 0.07 0.15 0.77 -0.75 4.13 4.37 1s44B1 VAL 159 HB 0.21 -0.01 -0.05 -0.04 2.12 2.23 1s44B1 VAL 159 HG13 -0.03 -0.03 -0.32 -0.04 0.97 0.55 1s44B1 VAL 159 HG23 0.15 0.03 -0.14 -0.04 0.95 0.95 1s44B1 ASP 160 H 0.02 0.22 0.07 -0.55 8.40 8.16 1s44B1 ASP 160 HA 0.05 0.07 0.56 -0.75 4.63 4.56 1s44B1 ASP 160 HB2 0.02 0.11 0.08 -0.04 2.71 2.88 1s44B1 ASP 160 HB3 -0.01 0.05 0.19 -0.04 2.70 2.89 1s44B1 THR 161 H 0.10 0.25 0.16 -0.55 8.28 8.24 1s44B1 THR 161 HA 0.21 0.08 0.15 -0.75 4.39 4.08 1s44B1 THR 161 HB 0.29 -0.02 0.09 -0.04 4.32 4.64 1s44B1 THR 161 HG23 0.27 0.06 0.00 -0.04 1.22 1.52 1s44B1 THR 162 H 0.06 0.05 -0.41 -0.55 8.28 7.43 1s44B1 THR 162 HA 0.08 0.10 0.42 -0.75 4.39 4.24 1s44B1 THR 162 HB 0.04 0.04 0.11 -0.04 4.32 4.46 1s44B1 THR 162 HG23 0.04 -0.02 -0.00 -0.04 1.22 1.20 1s44B1 ARG 163 H -0.02 0.51 -0.40 -0.55 8.46 7.99 1s44B1 ARG 163 HA -0.04 0.10 0.56 -0.75 4.34 4.21 1s44B1 ARG 163 HB2 -0.23 0.08 0.04 -0.04 1.90 1.75 1s44B1 ARG 163 HB3 -0.17 -0.14 0.10 -0.04 1.80 1.55 1s44B1 ARG 163 HG2 -0.05 -0.02 0.05 -0.04 1.67 1.61 1s44B1 ARG 163 HG3 -0.04 -0.08 -0.01 -0.04 1.67 1.50 1s44B1 ARG 163 HD2 -0.04 0.03 0.08 -0.04 3.22 3.24 1s44B1 ARG 163 HD3 -0.08 -0.03 0.09 -0.04 3.22 3.15 1s44B1 PHE 164 H 0.15 0.38 -0.31 -0.55 8.34 8.00 1s44B1 PHE 164 HA -0.05 0.08 0.41 -0.75 4.62 4.31 1s44B1 PHE 164 HB2 0.00 0.10 0.02 -0.04 3.15 3.23 1s44B1 PHE 164 HB3 0.01 -0.04 -0.27 -0.04 3.06 2.71 1s44B1 PHE 164 HD2 -0.04 0.07 -0.20 -0.04 7.28 7.06 1s44B1 PHE 164 HE2 -0.27 -0.02 -0.33 -0.04 7.38 6.72 1s44B1 PHE 164 HZ -1.59 -0.00 -0.23 -0.04 7.32 5.45 1s44B1 VAL 165 H 0.14 0.55 0.30 -0.55 8.24 8.68 1s44B1 VAL 165 HA 0.05 0.12 0.87 -0.75 4.13 4.42 1s44B1 VAL 165 HB 0.04 0.03 0.13 -0.04 2.12 2.27 1s44B1 VAL 165 HG13 0.02 0.03 -0.01 -0.04 0.97 0.97 1s44B1 VAL 165 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 1s44B1 LYS 166 H -0.02 0.11 0.16 -0.55 8.42 8.10 1s44B1 LYS 166 HA -0.22 0.15 0.83 -0.75 4.32 4.33 1s44B1 LYS 166 HB2 -0.12 -0.06 0.16 -0.04 1.87 1.80 1s44B1 LYS 166 HB3 -0.10 -0.04 0.05 -0.04 1.79 1.65 1s44B1 LYS 166 HG2 -0.29 0.20 0.04 -0.04 1.46 1.36 1s44B1 LYS 166 HG3 -0.76 0.06 0.16 -0.04 1.46 0.87 1s44B1 LYS 166 HD2 -0.10 -0.05 0.03 -0.04 1.69 1.54 1s44B1 LYS 166 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.52 1s44B1 LYS 166 HE2 -0.18 0.05 0.06 -0.04 2.99 2.88 1s44B1 LYS 166 HE3 -0.09 -0.03 0.02 -0.04 2.99 2.85 1s44B1 THR 167 H -0.17 0.63 0.29 -0.55 8.28 8.48 1s44B1 THR 167 HA -0.02 0.10 0.76 -0.75 4.39 4.48 1s44B1 THR 167 HB 0.01 0.26 0.04 -0.04 4.32 4.60 1s44B1 THR 167 HG23 0.04 0.04 -0.01 -0.04 1.22 1.25 1s44B1 VAL 168 H -0.02 0.17 0.23 -0.55 8.24 8.07 1s44B1 VAL 168 HA -0.02 0.07 0.52 -0.75 4.13 3.94 1s44B1 VAL 168 HB -0.03 -0.09 0.23 -0.04 2.12 2.19 1s44B1 VAL 168 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1s44B1 VAL 168 HG23 -0.03 0.03 0.06 -0.04 0.95 0.97 1s44B1 GLN 169 H 0.01 0.32 0.35 -0.55 8.47 8.60 1s44B1 GLN 169 HA 0.10 0.05 0.67 -0.75 4.36 4.42 1s44B1 GLN 169 HB2 0.09 0.08 0.07 -0.04 2.15 2.35 1s44B1 GLN 169 HB3 0.16 -0.15 0.16 -0.04 2.02 2.15 1s44B1 GLN 169 HG2 0.08 0.04 -0.69 -0.04 2.40 1.78 1s44B1 GLN 169 HG3 0.15 0.12 -0.07 -0.04 2.39 2.55 1s44B1 GLN 169 HE21 0.22 0.27 0.06 -0.04 6.97 7.47 1s44B1 GLN 169 HE22 0.17 0.64 0.04 -0.04 7.69 8.49 1s44B1 GLY 170 H 0.21 0.20 0.18 -0.55 8.43 8.47 1s44B1 GLY 170 HA2 0.06 0.02 0.30 -0.51 4.01 3.89 1s44B1 GLY 170 HA3 0.02 0.27 1.14 -0.51 4.01 4.93 1s44B1 SER 171 H 0.01 0.18 0.18 -0.55 8.46 8.28 1s44B1 SER 171 HA -0.01 0.11 0.45 -0.75 4.49 4.29 1s44B1 SER 171 HB2 -0.01 0.06 0.12 -0.04 3.95 4.07 1s44B1 SER 171 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 1s44B1 SER 172 H -0.05 0.03 -0.42 -0.55 8.46 7.46 1s44B1 SER 172 HA -0.06 0.17 0.65 -0.75 4.49 4.49 1s44B1 SER 172 HB2 -0.05 0.03 0.06 -0.04 3.95 3.95 1s44B1 SER 172 HB3 -0.04 -0.04 0.01 -0.04 3.93 3.82 1s44B1 CYS 173 H -0.27 0.54 -0.29 -0.55 8.50 7.93 1s44B1 CYS 173 HA -0.23 0.16 0.54 -0.75 4.58 4.29 1s44B1 CYS 173 HB2 -1.34 0.08 0.17 -0.04 2.97 1.84 1s44B1 CYS 173 HB3 -0.91 0.02 -0.03 -0.04 2.97 2.02 1s44B1 PRO 174 HA -0.07 0.12 0.62 -0.51 4.44 4.60 1s44B1 PRO 174 HB2 -0.02 -0.08 0.20 -0.04 2.28 2.33 1s44B1 PRO 174 HB3 -0.04 0.10 0.09 -0.04 2.02 2.12 1s44B1 PRO 174 HG2 -0.04 0.00 0.03 -0.04 2.03 1.99 1s44B1 PRO 174 HG3 -0.05 0.09 0.05 -0.04 2.03 2.09 1s44B1 PRO 174 HD2 -0.15 0.09 0.09 -0.04 3.68 3.67 1s44B1 PRO 174 HD3 -0.12 0.28 0.21 -0.04 3.65 3.98 1s44B1 TYR 175 H -0.11 0.53 -0.20 -0.55 8.29 7.96 1s44B1 TYR 175 HA 0.05 0.11 0.13 -0.75 4.56 4.09 1s44B1 TYR 175 HB2 0.05 -0.01 0.09 -0.04 3.06 3.15 1s44B1 TYR 175 HB3 0.10 0.04 -0.02 -0.04 2.98 3.05 1s44B1 TYR 175 HD2 0.07 0.03 -0.04 -0.04 7.15 7.17 1s44B1 TYR 175 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 1s44B1 ASP 176 H 0.11 0.10 -0.15 -0.55 8.40 7.91 1s44B1 ASP 176 HA 0.08 0.11 0.34 -0.75 4.63 4.40 1s44B1 ASP 176 HB2 0.05 -0.03 0.06 -0.04 2.71 2.74 1s44B1 ASP 176 HB3 0.04 0.06 -0.02 -0.04 2.70 2.73 1s44B1 THR 177 H 0.04 0.07 -0.32 -0.55 8.28 7.52 1s44B1 THR 177 HA 0.02 0.08 0.57 -0.75 4.39 4.32 1s44B1 THR 177 HB 0.01 0.12 0.05 -0.04 4.32 4.46 1s44B1 THR 177 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 1s44B1 GLN 178 H 0.06 0.67 -0.00 -0.55 8.47 8.64 1s44B1 GLN 178 HA 0.04 0.14 0.50 -0.75 4.36 4.28 1s44B1 GLN 178 HB2 0.14 0.05 0.10 -0.04 2.15 2.40 1s44B1 GLN 178 HB3 0.08 -0.02 -0.03 -0.04 2.02 2.01 1s44B1 GLN 178 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 1s44B1 GLN 178 HG3 0.04 0.12 -0.05 -0.04 2.39 2.46 1s44B1 GLN 178 HE21 0.26 0.45 0.01 -0.04 6.97 7.64 1s44B1 GLN 178 HE22 0.13 -0.06 -0.20 -0.04 7.69 7.52 1s44B1 LYS 179 H 0.06 0.46 -0.33 -0.55 8.42 8.06 1s44B1 LYS 179 HA 0.02 0.02 0.14 -0.75 4.32 3.75 1s44B1 LYS 179 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 1s44B1 LYS 179 HB3 0.04 -0.00 0.04 -0.04 1.79 1.82 1s44B1 LYS 179 HG2 0.04 0.25 0.08 -0.04 1.46 1.79 1s44B1 LYS 179 HG3 0.02 -0.02 -0.15 -0.04 1.46 1.28 1s44B1 LYS 179 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1s44B1 LYS 179 HD3 0.05 -0.06 -0.08 -0.04 1.68 1.55 1s44B1 LYS 179 HE2 0.03 0.07 0.04 -0.04 2.99 3.10 1s44B1 LYS 179 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1s44B1 THR 180 H 0.03 0.38 -0.89 -0.55 8.28 7.24 1s44B1 THR 180 HA 0.01 0.06 0.56 -0.75 4.39 4.27 1s44B1 THR 180 HB 0.02 0.26 0.10 -0.04 4.32 4.66 1s44B1 THR 180 HG23 0.01 -0.04 0.01 -0.04 1.22 1.16 1s44B1 VAL 181 H 0.02 0.43 -0.20 -0.55 8.24 7.95 1s44B1 VAL 181 HA 0.02 0.09 0.09 -0.75 4.13 3.58 1s44B1 VAL 181 HB 0.01 0.46 0.44 -0.04 2.12 2.99 1s44B1 VAL 181 HG13 0.01 -0.03 0.04 -0.04 0.97 0.95 1s44B1 VAL 181 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64