============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 5 0.840 20.547 68.272 -22.901 -99.200 -91.000 HIS 9 0.900 15.750 57.685 -9.182 -99.200 -91.000 PHE 20 1.000 31.340 69.275 -10.898 -99.200 -91.000 PHE 54 1.000 23.094 61.522 -23.385 -99.200 -91.000 TYR 55 0.840 24.850 60.656 -14.629 -99.200 -91.000 TRP 95 1.040 30.796 56.098 -25.629 -99.200 -91.000 TRP6 95 1.020 30.946 54.058 -24.426 -99.200 -91.000 TYR 107 0.840 15.165 33.718 -2.806 -99.200 -91.000 TYR 124 0.840 13.972 31.055 -12.549 -99.200 -91.000 TRP 129 1.040 10.708 27.260 -11.995 -99.200 -91.000 TRP6 129 1.020 11.331 27.962 -9.828 -99.200 -91.000 TYR 135 0.840 5.930 37.073 -18.030 -99.200 -91.000 PHE 142 1.000 10.331 39.797 -20.264 -99.200 -91.000 TRP 161 1.040 13.547 32.932 -20.639 -99.200 -91.000 TRP6 161 1.020 13.501 35.291 -20.561 -99.200 -91.000 TYR 168 0.840 4.782 25.943 -18.379 -99.200 -91.000 TYR 172 0.840 3.411 39.836 -10.822 -99.200 -91.000 TYR 195 0.840 16.607 49.791 -11.397 -99.200 -91.000 TYR 196 0.840 12.684 49.646 -10.634 -99.200 -91.000 TRP 197 1.040 14.733 43.112 -2.415 -99.200 -91.000 TRP6 197 1.020 16.626 43.220 -0.997 -99.200 -91.000 HIS 198 0.900 20.745 46.171 -2.912 -99.200 -91.000 PHE 200 1.000 9.600 46.641 -0.282 -99.200 -91.000 HIS 210 0.900 8.259 38.320 5.729 -99.200 -91.000 PHE 215 1.000 22.545 39.631 -7.207 -99.200 -91.000 HIS 218 0.900 27.596 29.894 -11.957 -99.200 -91.000 TYR 227 0.840 28.256 47.084 -18.027 -99.200 -91.000 PHE 245 1.000 28.611 66.198 -13.932 -99.200 -91.000 PHE 248 1.000 32.455 64.582 -7.899 -99.200 -91.000 TYR 265 0.840 26.129 45.116 -8.325 -99.200 -91.000 HIS 270 0.900 41.131 52.125 -6.493 -99.200 -91.000 PHE 275 1.000 21.823 51.529 -1.820 -99.200 -91.000 HIS 298 0.900 15.534 39.037 -33.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r1nA1 ASP 1 HA 0.02 -0.03 0.26 -0.75 4.63 4.13 1r1nA1 ASP 1 HB2 -0.00 -0.04 0.00 -0.04 2.71 2.63 1r1nA1 ASP 1 HB3 -0.00 0.06 0.03 -0.04 2.70 2.74 1r1nA1 ILE 2 H -0.03 0.56 0.29 -0.55 8.25 8.52 1r1nA1 ILE 2 HA -0.02 0.23 1.01 -0.75 4.18 4.64 1r1nA1 ILE 2 HB -0.12 -0.11 -0.04 -0.04 1.89 1.58 1r1nA1 ILE 2 HG12 -0.09 0.10 -0.03 -0.04 1.49 1.43 1r1nA1 ILE 2 HG13 -0.31 -0.08 -0.11 -0.04 1.21 0.67 1r1nA1 ILE 2 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.61 1r1nA1 ILE 2 HD13 -0.56 0.02 -0.13 -0.04 0.88 0.17 1r1nA1 THR 3 H -0.02 0.19 0.17 -0.55 8.28 8.08 1r1nA1 THR 3 HA -0.00 0.15 0.88 -0.75 4.39 4.66 1r1nA1 THR 3 HB 0.07 0.12 0.08 -0.04 4.32 4.55 1r1nA1 THR 3 HG23 0.18 -0.02 -0.31 -0.04 1.22 1.02 1r1nA1 VAL 4 H -0.01 0.79 0.11 -0.55 8.24 8.58 1r1nA1 VAL 4 HA 0.12 0.16 1.02 -0.75 4.13 4.67 1r1nA1 VAL 4 HB -0.04 0.12 0.09 -0.04 2.12 2.25 1r1nA1 VAL 4 HG13 0.18 -0.04 -0.34 -0.04 0.97 0.74 1r1nA1 VAL 4 HG23 -0.49 -0.00 -0.16 -0.04 0.95 0.25 1r1nA1 TYR 5 H 0.40 0.70 0.39 -0.55 8.29 9.24 1r1nA1 TYR 5 HA 0.13 0.21 0.83 -0.75 4.56 4.97 1r1nA1 TYR 5 HB2 0.34 0.04 0.27 -0.04 3.06 3.67 1r1nA1 TYR 5 HB3 0.36 -0.05 0.01 -0.04 2.98 3.25 1r1nA1 TYR 5 HD2 0.04 -0.07 -0.27 -0.04 7.15 6.81 1r1nA1 TYR 5 HE2 0.00 0.03 -0.16 -0.04 6.85 6.68 1r1nA1 ASN 6 H 0.10 0.74 0.25 -0.55 8.53 9.08 1r1nA1 ASN 6 HA 0.12 0.24 1.13 -0.75 4.76 5.50 1r1nA1 ASN 6 HB2 0.23 0.02 -0.13 -0.04 2.88 2.96 1r1nA1 ASN 6 HB3 0.10 0.02 -0.03 -0.04 2.79 2.83 1r1nA1 ASN 6 HD21 0.06 0.13 -0.44 -0.04 7.03 6.74 1r1nA1 ASN 6 HD22 0.07 -0.06 -0.13 -0.04 7.74 7.57 1r1nA1 GLY 7 H -0.13 0.76 0.39 -0.55 8.43 8.91 1r1nA1 GLY 7 HA2 -0.00 0.56 0.94 -0.51 4.01 5.00 1r1nA1 GLY 7 HA3 -0.06 -0.24 0.39 -0.51 4.01 3.59 1r1nA1 GLN 8 H -0.19 0.12 0.03 -0.55 8.47 7.88 1r1nA1 GLN 8 HA -0.21 0.07 0.53 -0.75 4.36 4.00 1r1nA1 GLN 8 HB2 -0.78 0.07 -0.08 -0.04 2.15 1.33 1r1nA1 GLN 8 HB3 -0.35 0.02 -0.07 -0.04 2.02 1.58 1r1nA1 GLN 8 HG2 -0.20 0.07 -0.12 -0.04 2.40 2.11 1r1nA1 GLN 8 HG3 -0.11 -0.25 0.12 -0.04 2.39 2.10 1r1nA1 GLN 8 HE21 -0.19 0.06 -0.04 -0.04 6.97 6.75 1r1nA1 GLN 8 HE22 -0.14 -0.07 0.01 -0.04 7.69 7.45 1r1nA1 HIS 9 H -0.03 0.12 0.11 -0.55 8.41 8.06 1r1nA1 HIS 9 HA -0.04 0.13 0.44 -0.75 4.63 4.40 1r1nA1 HIS 9 HB2 -0.13 0.08 0.14 -0.04 3.26 3.31 1r1nA1 HIS 9 HB3 -0.08 -0.07 0.16 -0.04 3.20 3.17 1r1nA1 HIS 9 HD2 0.01 -0.12 0.14 -0.04 6.97 6.95 1r1nA1 HIS 9 HE1 0.05 0.13 -0.00 -0.04 7.75 7.89 1r1nA1 LYS 10 H 0.32 0.21 0.16 -0.55 8.42 8.56 1r1nA1 LYS 10 HA 0.07 0.09 0.29 -0.75 4.32 4.01 1r1nA1 LYS 10 HB2 0.14 -0.00 0.14 -0.04 1.87 2.11 1r1nA1 LYS 10 HB3 0.07 0.07 -0.06 -0.04 1.79 1.83 1r1nA1 LYS 10 HG2 0.06 0.00 0.03 -0.04 1.46 1.50 1r1nA1 LYS 10 HG3 0.05 0.06 0.01 -0.04 1.46 1.54 1r1nA1 LYS 10 HD2 0.03 0.04 -0.03 -0.04 1.69 1.70 1r1nA1 LYS 10 HD3 0.04 -0.09 0.09 -0.04 1.68 1.69 1r1nA1 LYS 10 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1r1nA1 LYS 10 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 1r1nA1 GLU 11 H -0.63 0.01 -0.38 -0.55 8.60 7.05 1r1nA1 GLU 11 HA -0.13 0.16 0.46 -0.75 4.29 4.03 1r1nA1 GLU 11 HB2 -0.52 0.00 0.04 -0.04 2.09 1.57 1r1nA1 GLU 11 HB3 -0.92 -0.07 0.00 -0.04 1.99 0.96 1r1nA1 GLU 11 HG2 -0.11 0.04 -0.17 -0.04 2.34 2.06 1r1nA1 GLU 11 HG3 -0.08 0.04 0.01 -0.04 2.34 2.26 1r1nA1 ALA 12 H -0.25 0.03 -0.17 -0.55 8.40 7.46 1r1nA1 ALA 12 HA -0.01 0.15 0.42 -0.75 4.34 4.15 1r1nA1 ALA 12 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1r1nA1 ALA 13 H 0.07 0.57 -0.18 -0.55 8.40 8.31 1r1nA1 ALA 13 HA 0.35 0.06 0.37 -0.75 4.34 4.36 1r1nA1 ALA 13 HB3 0.22 -0.00 -0.10 -0.04 1.41 1.49 1r1nA1 GLN 14 H 0.04 0.43 -0.32 -0.55 8.47 8.08 1r1nA1 GLN 14 HA 0.06 0.01 0.35 -0.75 4.36 4.02 1r1nA1 GLN 14 HB2 0.02 0.25 0.21 -0.04 2.15 2.59 1r1nA1 GLN 14 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 1r1nA1 GLN 14 HG2 0.02 -0.00 -0.02 -0.04 2.40 2.35 1r1nA1 GLN 14 HG3 0.03 -0.02 -0.08 -0.04 2.39 2.28 1r1nA1 GLN 14 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1r1nA1 GLN 14 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 1r1nA1 ALA 15 H 0.05 0.39 -0.33 -0.55 8.40 7.96 1r1nA1 ALA 15 HA 0.06 0.03 0.37 -0.75 4.34 4.06 1r1nA1 ALA 15 HB3 0.06 0.06 0.02 -0.04 1.41 1.51 1r1nA1 VAL 16 H 0.11 0.38 -0.16 -0.55 8.24 8.03 1r1nA1 VAL 16 HA 0.24 0.03 0.35 -0.75 4.13 3.99 1r1nA1 VAL 16 HB 0.06 0.04 0.06 -0.04 2.12 2.23 1r1nA1 VAL 16 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1r1nA1 VAL 16 HG23 0.08 0.08 0.05 -0.04 0.95 1.13 1r1nA1 ALA 17 H 0.13 0.58 -0.22 -0.55 8.40 8.35 1r1nA1 ALA 17 HA 0.22 0.01 0.42 -0.75 4.34 4.23 1r1nA1 ALA 17 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1r1nA1 ASP 18 H 0.09 0.61 -0.05 -0.55 8.40 8.50 1r1nA1 ASP 18 HA 0.04 0.04 0.53 -0.75 4.63 4.48 1r1nA1 ASP 18 HB2 0.06 0.11 0.15 -0.04 2.71 2.99 1r1nA1 ASP 18 HB3 0.04 -0.03 0.00 -0.04 2.70 2.66 1r1nA1 ALA 19 H 0.12 0.61 -0.05 -0.55 8.40 8.54 1r1nA1 ALA 19 HA 0.08 0.02 0.41 -0.75 4.34 4.10 1r1nA1 ALA 19 HB3 0.27 0.02 0.06 -0.04 1.41 1.72 1r1nA1 PHE 20 H 0.08 0.50 -0.32 -0.55 8.34 8.04 1r1nA1 PHE 20 HA -1.22 -0.02 0.38 -0.75 4.62 3.00 1r1nA1 PHE 20 HB2 -0.40 0.05 0.12 -0.04 3.15 2.89 1r1nA1 PHE 20 HB3 -0.10 0.21 0.19 -0.04 3.06 3.31 1r1nA1 PHE 20 HD2 -0.45 0.06 -0.04 -0.04 7.28 6.81 1r1nA1 PHE 20 HE2 -0.03 0.01 -0.22 -0.04 7.38 7.10 1r1nA1 PHE 20 HZ 0.03 0.01 -0.11 -0.04 7.32 7.21 1r1nA1 THR 21 H 0.00 0.42 -0.23 -0.55 8.28 7.92 1r1nA1 THR 21 HA -0.29 -0.12 0.45 -0.75 4.39 3.68 1r1nA1 THR 21 HB -0.02 0.14 0.16 -0.04 4.32 4.56 1r1nA1 THR 21 HG23 -0.05 -0.04 -0.22 -0.04 1.22 0.87 1r1nA1 ARG 22 H -0.07 0.41 -0.25 -0.55 8.46 8.00 1r1nA1 ARG 22 HA -0.06 0.04 0.43 -0.75 4.34 3.99 1r1nA1 ARG 22 HB2 -0.00 0.08 0.14 -0.04 1.90 2.08 1r1nA1 ARG 22 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 1r1nA1 ARG 22 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1r1nA1 ARG 22 HG3 -0.00 0.18 0.02 -0.04 1.67 1.83 1r1nA1 ARG 22 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1r1nA1 ARG 22 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 1r1nA1 ALA 23 H -0.13 0.49 -0.09 -0.55 8.40 8.12 1r1nA1 ALA 23 HA -0.03 0.02 0.40 -0.75 4.34 3.97 1r1nA1 ALA 23 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 1r1nA1 THR 24 H -0.36 0.26 -0.22 -0.55 8.28 7.42 1r1nA1 THR 24 HA -0.15 0.24 1.09 -0.75 4.39 4.81 1r1nA1 THR 24 HB -0.26 -0.04 -0.03 -0.04 4.32 3.95 1r1nA1 THR 24 HG23 -0.25 -0.01 -0.16 -0.04 1.22 0.76 1r1nA1 GLY 25 H -0.29 0.17 0.21 -0.55 8.43 7.98 1r1nA1 GLY 25 HA2 -0.11 0.11 0.35 -0.51 4.01 3.86 1r1nA1 GLY 25 HA3 -0.10 0.15 0.87 -0.51 4.01 4.42 1r1nA1 ILE 26 H -0.34 0.02 0.04 -0.55 8.25 7.43 1r1nA1 ILE 26 HA -0.05 0.16 0.74 -0.75 4.18 4.28 1r1nA1 ILE 26 HB -0.23 -0.04 -0.00 -0.04 1.89 1.58 1r1nA1 ILE 26 HG12 -0.04 0.08 -0.12 -0.04 1.49 1.37 1r1nA1 ILE 26 HG13 -0.19 -0.03 -0.25 -0.04 1.21 0.69 1r1nA1 ILE 26 HG23 0.15 0.03 -0.17 -0.04 0.93 0.90 1r1nA1 ILE 26 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 1r1nA1 LYS 27 H -0.01 0.19 0.18 -0.55 8.42 8.23 1r1nA1 LYS 27 HA 0.01 0.10 0.58 -0.75 4.32 4.25 1r1nA1 LYS 27 HB2 -0.01 0.00 0.13 -0.04 1.87 1.96 1r1nA1 LYS 27 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 1r1nA1 LYS 27 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 1r1nA1 LYS 27 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.38 1r1nA1 LYS 27 HD2 -0.02 0.09 0.06 -0.04 1.69 1.78 1r1nA1 LYS 27 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.69 1r1nA1 LYS 27 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1r1nA1 LYS 27 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 1r1nA1 VAL 28 H 0.00 0.20 0.10 -0.55 8.24 7.99 1r1nA1 VAL 28 HA -0.10 0.26 1.07 -0.75 4.13 4.60 1r1nA1 VAL 28 HB -0.09 -0.03 0.16 -0.04 2.12 2.12 1r1nA1 VAL 28 HG13 -0.46 -0.00 -0.15 -0.04 0.97 0.31 1r1nA1 VAL 28 HG23 -0.20 0.03 -0.19 -0.04 0.95 0.54 1r1nA1 LYS 29 H -0.04 0.60 0.28 -0.55 8.42 8.70 1r1nA1 LYS 29 HA -0.01 0.06 0.49 -0.75 4.32 4.10 1r1nA1 LYS 29 HB2 -0.00 0.05 0.07 -0.04 1.87 1.94 1r1nA1 LYS 29 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 1r1nA1 LYS 29 HG2 0.00 -0.00 -0.09 -0.04 1.46 1.33 1r1nA1 LYS 29 HG3 -0.00 0.00 0.10 -0.04 1.46 1.52 1r1nA1 LYS 29 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 1r1nA1 LYS 29 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.55 1r1nA1 LYS 29 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 1r1nA1 LYS 29 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1r1nA1 LEU 30 H -0.00 0.21 0.20 -0.55 8.37 8.23 1r1nA1 LEU 30 HA 0.02 0.25 0.98 -0.75 4.35 4.84 1r1nA1 LEU 30 HB2 0.01 0.01 0.04 -0.04 1.64 1.67 1r1nA1 LEU 30 HB3 0.03 -0.07 -0.11 -0.04 1.64 1.45 1r1nA1 LEU 30 HG 0.01 0.16 -0.24 -0.04 1.64 1.52 1r1nA1 LEU 30 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 1r1nA1 LEU 30 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 1r1nA1 ASN 31 H -0.00 0.75 0.28 -0.55 8.53 9.01 1r1nA1 ASN 31 HA -0.10 0.15 0.84 -0.75 4.76 4.90 1r1nA1 ASN 31 HB2 -0.23 0.03 -0.09 -0.04 2.88 2.55 1r1nA1 ASN 31 HB3 -0.51 -0.04 0.17 -0.04 2.79 2.36 1r1nA1 ASN 31 HD21 -0.19 -0.01 -0.07 -0.04 7.03 6.72 1r1nA1 ASN 31 HD22 -0.15 0.05 0.03 -0.04 7.74 7.63 1r1nA1 SER 32 H -0.04 0.22 0.08 -0.55 8.46 8.18 1r1nA1 SER 32 HA 0.00 0.35 1.15 -0.75 4.49 5.24 1r1nA1 SER 32 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 1r1nA1 SER 32 HB3 0.03 0.01 0.02 -0.04 3.93 3.95 1r1nA1 ALA 33 H 0.02 0.76 0.40 -0.55 8.40 9.04 1r1nA1 ALA 33 HA 0.01 0.05 0.45 -0.75 4.34 4.09 1r1nA1 ALA 33 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.36 1r1nA1 LYS 34 H 0.02 0.13 0.17 -0.55 8.42 8.18 1r1nA1 LYS 34 HA 0.02 0.16 0.53 -0.75 4.32 4.27 1r1nA1 LYS 34 HB2 0.03 -0.02 0.17 -0.04 1.87 2.01 1r1nA1 LYS 34 HB3 0.03 -0.12 0.12 -0.04 1.79 1.78 1r1nA1 LYS 34 HG2 0.01 0.05 0.11 -0.04 1.46 1.59 1r1nA1 LYS 34 HG3 0.02 0.06 0.12 -0.04 1.46 1.62 1r1nA1 LYS 34 HD2 0.02 0.07 0.06 -0.04 1.69 1.80 1r1nA1 LYS 34 HD3 0.02 0.03 0.07 -0.04 1.68 1.75 1r1nA1 LYS 34 HE2 0.02 -0.15 0.07 -0.04 2.99 2.89 1r1nA1 LYS 34 HE3 0.02 0.01 0.08 -0.04 2.99 3.05 1r1nA1 GLY 35 H 0.02 0.18 0.25 -0.55 8.43 8.34 1r1nA1 GLY 35 HA2 0.16 0.12 0.35 -0.51 4.01 4.12 1r1nA1 GLY 35 HA3 0.06 -0.03 0.38 -0.51 4.01 3.92 1r1nA1 ASP 36 H 0.05 0.04 -0.28 -0.55 8.40 7.66 1r1nA1 ASP 36 HA 0.06 0.12 0.50 -0.75 4.63 4.55 1r1nA1 ASP 36 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 1r1nA1 ASP 36 HB3 0.03 0.10 -0.04 -0.04 2.70 2.74 1r1nA1 GLN 37 H 0.04 0.06 -0.07 -0.55 8.47 7.95 1r1nA1 GLN 37 HA 0.02 0.08 0.33 -0.75 4.36 4.05 1r1nA1 GLN 37 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 1r1nA1 GLN 37 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1r1nA1 GLN 37 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1r1nA1 GLN 37 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 1r1nA1 GLN 37 HE21 -0.04 0.05 -0.13 -0.04 6.97 6.82 1r1nA1 GLN 37 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1r1nA1 LEU 38 H 0.09 0.36 -0.33 -0.55 8.37 7.95 1r1nA1 LEU 38 HA 0.12 0.07 0.27 -0.75 4.35 4.05 1r1nA1 LEU 38 HB2 0.36 0.03 -0.12 -0.04 1.64 1.87 1r1nA1 LEU 38 HB3 0.38 0.00 -0.14 -0.04 1.64 1.85 1r1nA1 LEU 38 HG 0.10 -0.01 -0.21 -0.04 1.64 1.47 1r1nA1 LEU 38 HD13 0.24 -0.01 -0.39 -0.04 0.93 0.73 1r1nA1 LEU 38 HD23 -0.13 0.00 -0.15 -0.04 0.89 0.57 1r1nA1 ALA 39 H 0.01 0.30 -0.32 -0.55 8.40 7.85 1r1nA1 ALA 39 HA -0.41 0.06 0.39 -0.75 4.34 3.62 1r1nA1 ALA 39 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 1r1nA1 GLY 40 H -0.02 0.53 -0.05 -0.55 8.43 8.35 1r1nA1 GLY 40 HA2 -0.02 0.08 0.51 -0.51 4.01 4.06 1r1nA1 GLY 40 HA3 -0.01 0.04 0.28 -0.51 4.01 3.82 1r1nA1 GLN 41 H 0.01 0.61 -0.14 -0.55 8.47 8.40 1r1nA1 GLN 41 HA 0.02 0.03 0.40 -0.75 4.36 4.05 1r1nA1 GLN 41 HB2 0.05 -0.01 0.01 -0.04 2.15 2.15 1r1nA1 GLN 41 HB3 0.12 0.07 0.11 -0.04 2.02 2.28 1r1nA1 GLN 41 HG2 0.16 0.02 -0.23 -0.04 2.40 2.31 1r1nA1 GLN 41 HG3 0.07 -0.00 0.01 -0.04 2.39 2.42 1r1nA1 GLN 41 HE21 -0.08 -0.02 -0.11 -0.04 6.97 6.73 1r1nA1 GLN 41 HE22 0.02 -0.02 -0.13 -0.04 7.69 7.52 1r1nA1 ILE 42 H -0.04 0.42 -0.35 -0.55 8.25 7.73 1r1nA1 ILE 42 HA -0.08 0.02 0.45 -0.75 4.18 3.82 1r1nA1 ILE 42 HB -0.22 0.14 0.12 -0.04 1.89 1.89 1r1nA1 ILE 42 HG12 -0.39 -0.08 -0.02 -0.04 1.49 0.96 1r1nA1 ILE 42 HG13 -0.06 0.30 0.09 -0.04 1.21 1.50 1r1nA1 ILE 42 HG23 -0.19 -0.01 -0.09 -0.04 0.93 0.60 1r1nA1 ILE 42 HD13 -0.52 -0.06 -0.14 -0.04 0.88 0.13 1r1nA1 LYS 43 H -0.05 0.18 -0.39 -0.55 8.42 7.61 1r1nA1 LYS 43 HA -0.04 0.07 0.45 -0.75 4.32 4.05 1r1nA1 LYS 43 HB2 -0.02 0.09 0.22 -0.04 1.87 2.12 1r1nA1 LYS 43 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.71 1r1nA1 LYS 43 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.38 1r1nA1 LYS 43 HG3 -0.05 0.25 0.04 -0.04 1.46 1.66 1r1nA1 LYS 43 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.52 1r1nA1 LYS 43 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1r1nA1 LYS 43 HE2 -0.01 0.10 -0.16 -0.04 2.99 2.88 1r1nA1 LYS 43 HE3 -0.02 -0.07 -0.20 -0.04 2.99 2.65 1r1nA1 GLU 44 H -0.01 0.44 -0.14 -0.55 8.60 8.35 1r1nA1 GLU 44 HA -0.00 0.03 0.36 -0.75 4.29 3.92 1r1nA1 GLU 44 HB2 0.01 0.08 0.08 -0.04 2.09 2.22 1r1nA1 GLU 44 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1r1nA1 GLU 44 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 1r1nA1 GLU 44 HG3 -0.00 0.46 0.15 -0.04 2.34 2.91 1r1nA1 GLU 45 H -0.01 0.28 -0.30 -0.55 8.60 8.02 1r1nA1 GLU 45 HA -0.00 0.05 0.40 -0.75 4.29 3.99 1r1nA1 GLU 45 HB2 -0.03 0.01 -0.00 -0.04 2.09 2.02 1r1nA1 GLU 45 HB3 -0.00 0.18 -0.20 -0.04 1.99 1.92 1r1nA1 GLU 45 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 1r1nA1 GLU 45 HG3 0.02 0.51 0.19 -0.04 2.34 3.01 1r1nA1 GLY 46 H -0.03 0.42 -0.25 -0.55 8.43 8.03 1r1nA1 GLY 46 HA2 -0.03 0.08 0.30 -0.51 4.01 3.85 1r1nA1 GLY 46 HA3 -0.02 0.01 0.38 -0.51 4.01 3.87 1r1nA1 SER 47 H -0.01 0.15 0.20 -0.55 8.46 8.25 1r1nA1 SER 47 HA -0.02 0.04 0.44 -0.75 4.49 4.20 1r1nA1 SER 47 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 1r1nA1 SER 47 HB3 -0.01 -0.01 0.15 -0.04 3.93 4.02 1r1nA1 ARG 48 H -0.01 0.38 -0.41 -0.55 8.46 7.87 1r1nA1 ARG 48 HA -0.01 0.17 0.74 -0.75 4.34 4.49 1r1nA1 ARG 48 HB2 -0.00 0.17 0.16 -0.04 1.90 2.19 1r1nA1 ARG 48 HB3 0.00 -0.06 0.18 -0.04 1.80 1.87 1r1nA1 ARG 48 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.62 1r1nA1 ARG 48 HG3 -0.00 -0.06 -0.08 -0.04 1.67 1.48 1r1nA1 ARG 48 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1r1nA1 ARG 48 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 1r1nA1 SER 49 H -0.03 0.31 -0.47 -0.55 8.46 7.73 1r1nA1 SER 49 HA -0.02 0.14 0.80 -0.75 4.49 4.66 1r1nA1 SER 49 HB2 -0.07 0.07 -0.08 -0.04 3.95 3.83 1r1nA1 SER 49 HB3 -0.09 0.06 -0.00 -0.04 3.93 3.86 1r1nA1 PRO 50 HA 0.01 0.15 0.50 -0.51 4.44 4.59 1r1nA1 PRO 50 HB2 0.16 -0.05 -0.08 -0.04 2.28 2.27 1r1nA1 PRO 50 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 1r1nA1 PRO 50 HG2 0.10 0.00 0.02 -0.04 2.03 2.11 1r1nA1 PRO 50 HG3 0.04 0.11 -0.04 -0.04 2.03 2.10 1r1nA1 PRO 50 HD2 0.09 -0.01 0.17 -0.04 3.68 3.88 1r1nA1 PRO 50 HD3 0.03 0.28 0.24 -0.04 3.65 4.15 1r1nA1 ALA 51 H -0.24 0.07 -0.14 -0.55 8.40 7.55 1r1nA1 ALA 51 HA -0.18 0.05 0.36 -0.75 4.34 3.82 1r1nA1 ALA 51 HB3 -1.03 0.00 -0.04 -0.04 1.41 0.29 1r1nA1 ASP 52 H -0.02 0.50 0.43 -0.55 8.40 8.76 1r1nA1 ASP 52 HA -0.02 0.13 0.84 -0.75 4.63 4.82 1r1nA1 ASP 52 HB2 -0.03 -0.02 0.19 -0.04 2.71 2.81 1r1nA1 ASP 52 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.66 1r1nA1 VAL 53 H 0.03 0.29 0.33 -0.55 8.24 8.34 1r1nA1 VAL 53 HA 0.12 0.29 1.00 -0.75 4.13 4.78 1r1nA1 VAL 53 HB 0.05 -0.08 0.00 -0.04 2.12 2.06 1r1nA1 VAL 53 HG13 0.31 0.00 -0.18 -0.04 0.97 1.06 1r1nA1 VAL 53 HG23 0.11 0.00 -0.18 -0.04 0.95 0.84 1r1nA1 PHE 54 H 0.25 0.84 0.31 -0.55 8.34 9.18 1r1nA1 PHE 54 HA 0.15 0.16 1.06 -0.75 4.62 5.23 1r1nA1 PHE 54 HB2 0.01 0.05 -0.11 -0.04 3.15 3.05 1r1nA1 PHE 54 HB3 0.06 -0.02 0.12 -0.04 3.06 3.17 1r1nA1 PHE 54 HD2 0.10 0.04 -0.07 -0.04 7.28 7.31 1r1nA1 PHE 54 HE2 0.03 -0.05 -0.31 -0.04 7.38 7.01 1r1nA1 PHE 54 HZ 0.01 0.06 -0.03 -0.04 7.32 7.32 1r1nA1 TYR 55 H 0.20 0.81 0.22 -0.55 8.29 8.96 1r1nA1 TYR 55 HA -0.15 0.22 0.86 -0.75 4.56 4.74 1r1nA1 TYR 55 HB2 0.12 0.01 -0.02 -0.04 3.06 3.13 1r1nA1 TYR 55 HB3 0.01 -0.10 0.22 -0.04 2.98 3.07 1r1nA1 TYR 55 HD2 -0.01 0.05 -0.03 -0.04 7.15 7.12 1r1nA1 TYR 55 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.62 1r1nA1 SER 56 H -0.52 0.39 0.10 -0.55 8.46 7.89 1r1nA1 SER 56 HA -0.48 -0.03 0.83 -0.75 4.49 4.05 1r1nA1 SER 56 HB2 -0.30 -0.18 0.10 -0.04 3.95 3.52 1r1nA1 SER 56 HB3 -1.56 0.05 -0.06 -0.04 3.93 2.31 1r1nA1 GLU 57 H -0.22 0.07 0.14 -0.55 8.60 8.04 1r1nA1 GLU 57 HA -0.25 0.14 0.55 -0.75 4.29 3.98 1r1nA1 GLU 57 HB2 -0.17 -0.00 0.08 -0.04 2.09 1.95 1r1nA1 GLU 57 HB3 -0.19 0.13 -0.16 -0.04 1.99 1.72 1r1nA1 GLU 57 HG2 -0.09 0.03 -0.31 -0.04 2.34 1.92 1r1nA1 GLU 57 HG3 -0.08 0.01 0.02 -0.04 2.34 2.25 1r1nA1 GLN 58 H -0.14 -0.02 -0.04 -0.55 8.47 7.72 1r1nA1 GLN 58 HA -0.08 0.42 1.00 -0.75 4.36 4.94 1r1nA1 GLN 58 HB2 -0.04 0.03 0.11 -0.04 2.15 2.21 1r1nA1 GLN 58 HB3 -0.05 0.03 -0.04 -0.04 2.02 1.92 1r1nA1 GLN 58 HG2 -0.03 -0.08 0.06 -0.04 2.40 2.32 1r1nA1 GLN 58 HG3 -0.03 -0.29 -0.19 -0.04 2.39 1.83 1r1nA1 GLN 58 HE21 0.02 0.08 -0.08 -0.04 6.97 6.94 1r1nA1 GLN 58 HE22 0.01 -0.15 -0.09 -0.04 7.69 7.41 1r1nA1 ILE 59 H -0.09 0.23 0.19 -0.55 8.25 8.02 1r1nA1 ILE 59 HA -0.41 0.13 0.48 -0.75 4.18 3.62 1r1nA1 ILE 59 HB -0.10 0.00 0.10 -0.04 1.89 1.85 1r1nA1 ILE 59 HG12 -0.05 0.20 0.04 -0.04 1.49 1.63 1r1nA1 ILE 59 HG13 -0.01 0.06 -0.01 -0.04 1.21 1.20 1r1nA1 ILE 59 HG23 -0.52 0.00 -0.12 -0.04 0.93 0.25 1r1nA1 ILE 59 HD13 -0.29 -0.00 -0.38 -0.04 0.88 0.17 1r1nA1 PRO 60 HA -0.04 0.11 0.44 -0.51 4.44 4.44 1r1nA1 PRO 60 HB2 -0.01 -0.05 0.01 -0.04 2.28 2.19 1r1nA1 PRO 60 HB3 0.00 0.15 0.08 -0.04 2.02 2.21 1r1nA1 PRO 60 HG2 -0.00 0.06 0.11 -0.04 2.03 2.15 1r1nA1 PRO 60 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 1r1nA1 PRO 60 HD2 -0.04 0.02 0.10 -0.04 3.68 3.71 1r1nA1 PRO 60 HD3 -0.05 0.11 0.22 -0.04 3.65 3.89 1r1nA1 ALA 61 H -0.03 0.12 -0.41 -0.55 8.40 7.54 1r1nA1 ALA 61 HA 0.04 0.06 0.29 -0.75 4.34 3.98 1r1nA1 ALA 61 HB3 0.18 0.04 -0.04 -0.04 1.41 1.56 1r1nA1 LEU 62 H -0.16 0.22 -0.49 -0.55 8.37 7.40 1r1nA1 LEU 62 HA 0.06 0.09 0.39 -0.75 4.35 4.13 1r1nA1 LEU 62 HB2 -0.94 0.18 0.08 -0.04 1.64 0.92 1r1nA1 LEU 62 HB3 -1.03 -0.01 -0.11 -0.04 1.64 0.46 1r1nA1 LEU 62 HG -0.27 -0.00 -0.05 -0.04 1.64 1.27 1r1nA1 LEU 62 HD13 -0.71 -0.03 -0.20 -0.04 0.93 -0.04 1r1nA1 LEU 62 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 1r1nA1 ALA 63 H -0.16 0.40 -0.11 -0.55 8.40 7.99 1r1nA1 ALA 63 HA 0.22 0.02 0.39 -0.75 4.34 4.22 1r1nA1 ALA 63 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 1r1nA1 THR 64 H 0.02 0.62 -0.03 -0.55 8.28 8.33 1r1nA1 THR 64 HA 0.03 0.04 0.36 -0.75 4.39 4.07 1r1nA1 THR 64 HB 0.01 0.04 -0.03 -0.04 4.32 4.29 1r1nA1 THR 64 HG23 0.01 0.01 -0.00 -0.04 1.22 1.20 1r1nA1 LEU 65 H 0.02 0.29 -0.48 -0.55 8.37 7.66 1r1nA1 LEU 65 HA -0.00 0.14 0.44 -0.75 4.35 4.17 1r1nA1 LEU 65 HB2 0.04 0.13 0.02 -0.04 1.64 1.79 1r1nA1 LEU 65 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.50 1r1nA1 LEU 65 HG -0.09 0.05 0.03 -0.04 1.64 1.59 1r1nA1 LEU 65 HD13 -0.34 -0.03 -0.06 -0.04 0.93 0.45 1r1nA1 LEU 65 HD23 -0.13 0.05 -0.05 -0.04 0.89 0.72 1r1nA1 SER 66 H 0.12 0.31 -0.25 -0.55 8.46 8.10 1r1nA1 SER 66 HA 0.13 0.01 0.57 -0.75 4.49 4.44 1r1nA1 SER 66 HB2 0.43 0.03 0.03 -0.04 3.95 4.40 1r1nA1 SER 66 HB3 0.26 0.08 0.18 -0.04 3.93 4.41 1r1nA1 ALA 67 H 0.08 0.59 -0.08 -0.55 8.40 8.45 1r1nA1 ALA 67 HA 0.05 0.06 0.48 -0.75 4.34 4.18 1r1nA1 ALA 67 HB3 0.05 -0.00 0.08 -0.04 1.41 1.49 1r1nA1 ALA 68 H 0.04 0.10 -0.63 -0.55 8.40 7.35 1r1nA1 ALA 68 HA 0.01 0.13 0.67 -0.75 4.34 4.40 1r1nA1 ALA 68 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1r1nA1 ASN 69 H 0.03 0.22 -0.64 -0.55 8.53 7.60 1r1nA1 ASN 69 HA 0.03 0.01 0.35 -0.75 4.76 4.40 1r1nA1 ASN 69 HB2 0.01 0.06 -0.31 -0.04 2.88 2.61 1r1nA1 ASN 69 HB3 0.01 -0.02 0.18 -0.04 2.79 2.92 1r1nA1 ASN 69 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1r1nA1 ASN 69 HD22 0.01 0.01 -0.12 -0.04 7.74 7.61 1r1nA1 LEU 70 H 0.03 0.12 0.15 -0.55 8.37 8.12 1r1nA1 LEU 70 HA 0.00 0.21 0.86 -0.75 4.35 4.67 1r1nA1 LEU 70 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.59 1r1nA1 LEU 70 HB3 -0.03 -0.10 0.02 -0.04 1.64 1.49 1r1nA1 LEU 70 HG -0.01 0.18 -0.48 -0.04 1.64 1.29 1r1nA1 LEU 70 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1r1nA1 LEU 70 HD23 -0.02 0.05 0.03 -0.04 0.89 0.91 1r1nA1 LEU 71 H 0.06 -0.00 0.15 -0.55 8.37 8.03 1r1nA1 LEU 71 HA 0.06 0.16 0.94 -0.75 4.35 4.76 1r1nA1 LEU 71 HB2 0.13 -0.09 0.06 -0.04 1.64 1.70 1r1nA1 LEU 71 HB3 0.15 0.28 0.13 -0.04 1.64 2.16 1r1nA1 LEU 71 HG 0.11 -0.05 -0.29 -0.04 1.64 1.36 1r1nA1 LEU 71 HD13 0.30 -0.01 -0.08 -0.04 0.93 1.10 1r1nA1 LEU 71 HD23 0.10 -0.01 -0.23 -0.04 0.89 0.70 1r1nA1 GLU 72 H 0.06 0.60 0.20 -0.55 8.60 8.92 1r1nA1 GLU 72 HA 0.03 0.14 0.56 -0.75 4.29 4.26 1r1nA1 GLU 72 HB2 0.03 0.00 -0.24 -0.04 2.09 1.84 1r1nA1 GLU 72 HB3 0.04 -0.11 -0.14 -0.04 1.99 1.74 1r1nA1 GLU 72 HG2 0.03 -0.11 -0.12 -0.04 2.34 2.10 1r1nA1 GLU 72 HG3 0.03 0.23 -0.21 -0.04 2.34 2.34 1r1nA1 PRO 73 HA -0.00 0.13 0.65 -0.51 4.44 4.72 1r1nA1 PRO 73 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1r1nA1 PRO 73 HB3 -0.01 0.08 0.10 -0.04 2.02 2.14 1r1nA1 PRO 73 HG2 0.01 -0.03 0.12 -0.04 2.03 2.09 1r1nA1 PRO 73 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1r1nA1 PRO 73 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 1r1nA1 PRO 73 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 1r1nA1 LEU 74 H -0.01 0.38 0.27 -0.55 8.37 8.46 1r1nA1 LEU 74 HA 0.02 0.13 0.67 -0.75 4.35 4.42 1r1nA1 LEU 74 HB2 0.00 -0.02 -0.05 -0.04 1.64 1.53 1r1nA1 LEU 74 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.54 1r1nA1 LEU 74 HG 0.06 0.10 -0.15 -0.04 1.64 1.61 1r1nA1 LEU 74 HD13 0.07 -0.02 -0.20 -0.04 0.93 0.75 1r1nA1 LEU 74 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.79 1r1nA1 PRO 75 HA -0.00 0.10 0.45 -0.51 4.44 4.48 1r1nA1 PRO 75 HB2 0.01 -0.10 0.06 -0.04 2.28 2.21 1r1nA1 PRO 75 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 1r1nA1 PRO 75 HG2 0.02 -0.19 0.10 -0.04 2.03 1.92 1r1nA1 PRO 75 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 1r1nA1 PRO 75 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 1r1nA1 PRO 75 HD3 0.02 0.22 0.19 -0.04 3.65 4.05 1r1nA1 ALA 76 H -0.01 0.19 0.18 -0.55 8.40 8.22 1r1nA1 ALA 76 HA -0.02 0.12 0.37 -0.75 4.34 4.05 1r1nA1 ALA 76 HB3 -0.02 0.03 0.08 -0.04 1.41 1.47 1r1nA1 SER 77 H 0.00 0.04 -0.33 -0.55 8.46 7.63 1r1nA1 SER 77 HA 0.00 0.11 0.36 -0.75 4.49 4.21 1r1nA1 SER 77 HB2 0.01 0.06 -0.01 -0.04 3.95 3.97 1r1nA1 SER 77 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 1r1nA1 THR 78 H 0.01 0.16 -0.27 -0.55 8.28 7.63 1r1nA1 THR 78 HA 0.01 0.08 0.39 -0.75 4.39 4.11 1r1nA1 THR 78 HB 0.01 0.16 0.06 -0.04 4.32 4.51 1r1nA1 THR 78 HG23 0.02 0.01 -0.29 -0.04 1.22 0.91 1r1nA1 ILE 79 H -0.01 0.38 -0.13 -0.55 8.25 7.95 1r1nA1 ILE 79 HA -0.00 0.02 0.30 -0.75 4.18 3.74 1r1nA1 ILE 79 HB -0.04 0.06 0.00 -0.04 1.89 1.88 1r1nA1 ILE 79 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.28 1r1nA1 ILE 79 HG13 -0.02 -0.02 -0.12 -0.04 1.21 1.02 1r1nA1 ILE 79 HG23 -0.08 -0.01 0.01 -0.04 0.93 0.81 1r1nA1 ILE 79 HD13 -0.09 0.00 -0.06 -0.04 0.88 0.69 1r1nA1 ASN 80 H -0.00 0.22 -0.83 -0.55 8.53 7.37 1r1nA1 ASN 80 HA -0.01 0.03 0.57 -0.75 4.76 4.59 1r1nA1 ASN 80 HB2 -0.01 0.30 0.13 -0.04 2.88 3.26 1r1nA1 ASN 80 HB3 0.01 0.05 0.03 -0.04 2.79 2.83 1r1nA1 ASN 80 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 1r1nA1 ASN 80 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 1r1nA1 GLU 81 H 0.01 0.42 -0.07 -0.55 8.60 8.41 1r1nA1 GLU 81 HA 0.04 -0.04 0.37 -0.75 4.29 3.91 1r1nA1 GLU 81 HB2 0.01 0.17 0.12 -0.04 2.09 2.35 1r1nA1 GLU 81 HB3 0.01 0.15 -0.04 -0.04 1.99 2.07 1r1nA1 GLU 81 HG2 0.02 0.13 0.11 -0.04 2.34 2.55 1r1nA1 GLU 81 HG3 0.01 -0.07 -0.06 -0.04 2.34 2.18 1r1nA1 THR 82 H 0.01 0.14 -0.51 -0.55 8.28 7.37 1r1nA1 THR 82 HA 0.01 0.28 0.81 -0.75 4.39 4.74 1r1nA1 THR 82 HB 0.03 -0.10 0.03 -0.04 4.32 4.24 1r1nA1 THR 82 HG23 0.02 -0.03 -0.12 -0.04 1.22 1.04 1r1nA1 ARG 83 H -0.00 0.45 -0.15 -0.55 8.46 8.20 1r1nA1 ARG 83 HA -0.02 0.01 0.50 -0.75 4.34 4.08 1r1nA1 ARG 83 HB2 -0.02 0.07 0.18 -0.04 1.90 2.09 1r1nA1 ARG 83 HB3 -0.01 0.03 0.12 -0.04 1.80 1.89 1r1nA1 ARG 83 HG2 -0.03 -0.09 0.05 -0.04 1.67 1.56 1r1nA1 ARG 83 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.57 1r1nA1 ARG 83 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1r1nA1 ARG 83 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.12 1r1nA1 GLY 84 H -0.03 0.22 0.21 -0.55 8.43 8.29 1r1nA1 GLY 84 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 1r1nA1 GLY 84 HA3 -0.01 0.16 0.33 -0.51 4.01 3.97 1r1nA1 LYS 85 H -0.01 0.14 0.13 -0.55 8.42 8.12 1r1nA1 LYS 85 HA -0.02 -0.01 0.44 -0.75 4.32 3.98 1r1nA1 LYS 85 HB2 -0.00 0.00 0.17 -0.04 1.87 2.00 1r1nA1 LYS 85 HB3 -0.00 0.05 0.00 -0.04 1.79 1.80 1r1nA1 LYS 85 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.47 1r1nA1 LYS 85 HG3 -0.01 0.02 0.06 -0.04 1.46 1.50 1r1nA1 LYS 85 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1r1nA1 LYS 85 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1r1nA1 LYS 85 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1r1nA1 LYS 85 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 1r1nA1 GLY 86 H -0.03 0.11 0.20 -0.55 8.43 8.16 1r1nA1 GLY 86 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.75 1r1nA1 GLY 86 HA3 0.00 0.16 0.58 -0.51 4.01 4.25 1r1nA1 VAL 87 H -0.06 0.50 -0.20 -0.55 8.24 7.93 1r1nA1 VAL 87 HA -0.37 0.08 0.51 -0.75 4.13 3.60 1r1nA1 VAL 87 HB -0.06 -0.10 0.13 -0.04 2.12 2.06 1r1nA1 VAL 87 HG13 -0.06 0.07 -0.07 -0.04 0.97 0.87 1r1nA1 VAL 87 HG23 -0.01 0.06 -0.15 -0.04 0.95 0.81 1r1nA1 PRO 88 HA -0.02 0.02 0.46 -0.51 4.44 4.39 1r1nA1 PRO 88 HB2 0.24 -0.07 0.03 -0.04 2.28 2.44 1r1nA1 PRO 88 HB3 0.20 -0.04 0.03 -0.04 2.02 2.16 1r1nA1 PRO 88 HG2 -0.36 -0.07 0.07 -0.04 2.03 1.62 1r1nA1 PRO 88 HG3 -0.34 0.13 0.09 -0.04 2.03 1.86 1r1nA1 PRO 88 HD2 -0.47 0.05 0.18 -0.04 3.68 3.40 1r1nA1 PRO 88 HD3 -1.19 0.28 0.28 -0.04 3.65 2.98 1r1nA1 VAL 89 H -0.03 0.15 0.19 -0.55 8.24 8.00 1r1nA1 VAL 89 HA -0.23 0.23 1.03 -0.75 4.13 4.40 1r1nA1 VAL 89 HB -0.12 -0.05 -0.00 -0.04 2.12 1.91 1r1nA1 VAL 89 HG13 -0.17 0.03 -0.04 -0.04 0.97 0.76 1r1nA1 VAL 89 HG23 -0.07 0.04 -0.07 -0.04 0.95 0.80 1r1nA1 ALA 90 H -0.70 0.26 0.16 -0.55 8.40 7.57 1r1nA1 ALA 90 HA -1.05 0.07 0.63 -0.75 4.34 3.23 1r1nA1 ALA 90 HB3 -1.45 0.02 0.16 -0.04 1.41 0.10 1r1nA1 ALA 91 H -0.20 0.19 0.19 -0.55 8.40 8.03 1r1nA1 ALA 91 HA -0.12 0.12 0.35 -0.75 4.34 3.94 1r1nA1 ALA 91 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1r1nA1 LYS 92 H -0.17 -0.03 -0.23 -0.55 8.42 7.45 1r1nA1 LYS 92 HA -0.07 0.24 0.64 -0.75 4.32 4.37 1r1nA1 LYS 92 HB2 -0.06 -0.09 -0.04 -0.04 1.87 1.64 1r1nA1 LYS 92 HB3 -0.03 0.10 0.09 -0.04 1.79 1.90 1r1nA1 LYS 92 HG2 -0.02 0.07 -0.07 -0.04 1.46 1.40 1r1nA1 LYS 92 HG3 -0.02 -0.15 -0.05 -0.04 1.46 1.19 1r1nA1 LYS 92 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1r1nA1 LYS 92 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 1r1nA1 LYS 92 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1r1nA1 LYS 92 HE3 0.03 -0.10 -0.07 -0.04 2.99 2.81 1r1nA1 LYS 93 H -0.26 0.46 -0.55 -0.55 8.42 7.52 1r1nA1 LYS 93 HA -0.25 0.02 0.35 -0.75 4.32 3.69 1r1nA1 LYS 93 HB2 -0.08 0.17 0.09 -0.04 1.87 2.01 1r1nA1 LYS 93 HB3 -0.09 -0.01 0.18 -0.04 1.79 1.82 1r1nA1 LYS 93 HG2 -0.12 0.01 -0.00 -0.04 1.46 1.31 1r1nA1 LYS 93 HG3 -0.10 0.05 -0.30 -0.04 1.46 1.07 1r1nA1 LYS 93 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 1r1nA1 LYS 93 HD3 -0.06 -0.05 -0.01 -0.04 1.68 1.52 1r1nA1 LYS 93 HE2 -0.06 0.04 -0.04 -0.04 2.99 2.90 1r1nA1 LYS 93 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1r1nA1 ASP 94 H -0.32 -0.10 -0.22 -0.55 8.40 7.21 1r1nA1 ASP 94 HA -0.01 0.22 0.91 -0.75 4.63 4.99 1r1nA1 ASP 94 HB2 0.07 0.06 -0.19 -0.04 2.71 2.61 1r1nA1 ASP 94 HB3 -0.01 0.16 -0.28 -0.04 2.70 2.53 1r1nA1 TRP 95 H -0.27 0.23 0.06 -0.55 7.97 7.45 1r1nA1 TRP 95 HA 0.04 0.19 0.53 -0.75 4.62 4.62 1r1nA1 TRP 95 HB2 0.05 0.01 -0.03 -0.04 3.23 3.22 1r1nA1 TRP 95 HB3 0.06 0.13 -0.01 -0.04 3.23 3.37 1r1nA1 TRP 95 HD1 0.04 0.11 -0.27 -0.04 7.22 7.07 1r1nA1 TRP 95 HE1 0.03 -0.01 -0.17 -0.04 10.20 10.01 1r1nA1 TRP 95 HE3 0.01 0.09 -0.77 -0.04 7.59 6.88 1r1nA1 TRP 95 HZ2 0.00 0.00 -0.15 -0.04 7.44 7.26 1r1nA1 TRP 95 HZ3 -0.03 0.13 -0.28 -0.04 7.13 6.91 1r1nA1 TRP 95 HH2 -0.03 0.01 -0.34 -0.04 7.19 6.78 1r1nA1 VAL 96 H 0.36 0.50 0.26 -0.55 8.24 8.82 1r1nA1 VAL 96 HA 0.23 0.13 0.95 -0.75 4.13 4.70 1r1nA1 VAL 96 HB 0.07 -0.07 -0.23 -0.04 2.12 1.85 1r1nA1 VAL 96 HG13 0.09 0.02 -0.13 -0.04 0.97 0.91 1r1nA1 VAL 96 HG23 0.05 0.10 -0.04 -0.04 0.95 1.02 1r1nA1 ALA 97 H 0.25 0.23 0.14 -0.55 8.40 8.47 1r1nA1 ALA 97 HA 0.17 0.02 0.52 -0.75 4.34 4.30 1r1nA1 ALA 97 HB3 0.13 0.03 0.08 -0.04 1.41 1.61 1r1nA1 LEU 98 H 0.10 0.65 0.45 -0.55 8.37 9.02 1r1nA1 LEU 98 HA 0.06 0.26 1.00 -0.75 4.35 4.91 1r1nA1 LEU 98 HB2 0.08 -0.13 -0.07 -0.04 1.64 1.48 1r1nA1 LEU 98 HB3 0.07 0.05 -0.12 -0.04 1.64 1.60 1r1nA1 LEU 98 HG 0.09 0.08 -0.18 -0.04 1.64 1.59 1r1nA1 LEU 98 HD13 0.13 -0.02 -0.27 -0.04 0.93 0.74 1r1nA1 LEU 98 HD23 0.02 0.08 -0.32 -0.04 0.89 0.63 1r1nA1 SER 99 H 0.06 0.12 0.25 -0.55 8.46 8.34 1r1nA1 SER 99 HA 0.07 0.32 0.89 -0.75 4.49 5.01 1r1nA1 SER 99 HB2 0.00 0.06 -0.05 -0.04 3.95 3.92 1r1nA1 SER 99 HB3 0.02 0.06 -0.16 -0.04 3.93 3.81 1r1nA1 GLY 100 H 0.05 0.55 0.15 -0.55 8.43 8.64 1r1nA1 GLY 100 HA2 -0.18 0.26 0.99 -0.51 4.01 4.57 1r1nA1 GLY 100 HA3 -0.18 0.06 0.22 -0.51 4.01 3.60 1r1nA1 ARG 101 H -0.18 0.70 0.31 -0.55 8.46 8.74 1r1nA1 ARG 101 HA 0.08 0.11 0.97 -0.75 4.34 4.74 1r1nA1 ARG 101 HB2 0.12 -0.08 0.05 -0.04 1.90 1.95 1r1nA1 ARG 101 HB3 -0.08 -0.01 0.01 -0.04 1.80 1.68 1r1nA1 ARG 101 HG2 -0.13 0.18 0.12 -0.04 1.67 1.81 1r1nA1 ARG 101 HG3 -0.05 -0.05 0.15 -0.04 1.67 1.67 1r1nA1 ARG 101 HD2 -0.31 -0.09 -0.01 -0.04 3.22 2.77 1r1nA1 ARG 101 HD3 -0.30 -0.01 -0.05 -0.04 3.22 2.82 1r1nA1 SER 102 H 0.10 0.12 0.19 -0.55 8.46 8.32 1r1nA1 SER 102 HA -0.06 0.29 1.10 -0.75 4.49 5.06 1r1nA1 SER 102 HB2 -0.16 0.04 -0.01 -0.04 3.95 3.78 1r1nA1 SER 102 HB3 0.07 -0.07 0.08 -0.04 3.93 3.97 1r1nA1 ARG 103 H -0.03 0.45 0.19 -0.55 8.46 8.51 1r1nA1 ARG 103 HA -0.01 0.00 0.78 -0.75 4.34 4.35 1r1nA1 ARG 103 HB2 -0.04 0.07 0.14 -0.04 1.90 2.03 1r1nA1 ARG 103 HB3 -0.04 0.07 0.09 -0.04 1.80 1.88 1r1nA1 ARG 103 HG2 0.01 -0.13 0.01 -0.04 1.67 1.52 1r1nA1 ARG 103 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 1r1nA1 ARG 103 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 1r1nA1 ARG 103 HD3 0.03 0.07 0.04 -0.04 3.22 3.32 1r1nA1 VAL 104 H -0.09 0.82 0.48 -0.55 8.24 8.90 1r1nA1 VAL 104 HA -0.30 0.28 0.87 -0.75 4.13 4.23 1r1nA1 VAL 104 HB -0.55 -0.01 0.10 -0.04 2.12 1.62 1r1nA1 VAL 104 HG13 -0.53 -0.01 -0.33 -0.04 0.97 0.06 1r1nA1 VAL 104 HG23 -0.14 -0.05 -0.43 -0.04 0.95 0.30 1r1nA1 VAL 105 H -0.29 0.43 0.28 -0.55 8.24 8.12 1r1nA1 VAL 105 HA -0.16 0.29 1.04 -0.75 4.13 4.54 1r1nA1 VAL 105 HB -0.15 -0.01 0.13 -0.04 2.12 2.05 1r1nA1 VAL 105 HG13 -0.19 0.01 -0.18 -0.04 0.97 0.56 1r1nA1 VAL 105 HG23 -0.31 -0.01 -0.14 -0.04 0.95 0.44 1r1nA1 VAL 106 H -0.08 0.35 0.23 -0.55 8.24 8.20 1r1nA1 VAL 106 HA -0.13 0.37 0.91 -0.75 4.13 4.52 1r1nA1 VAL 106 HB -0.11 -0.14 -0.08 -0.04 2.12 1.75 1r1nA1 VAL 106 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.87 1r1nA1 VAL 106 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.73 1r1nA1 TYR 107 H -0.21 0.53 0.40 -0.55 8.29 8.46 1r1nA1 TYR 107 HA 0.02 0.31 1.02 -0.75 4.56 5.15 1r1nA1 TYR 107 HB2 0.07 0.02 0.02 -0.04 3.06 3.13 1r1nA1 TYR 107 HB3 0.02 -0.03 -0.21 -0.04 2.98 2.73 1r1nA1 TYR 107 HD2 -0.01 0.04 -0.30 -0.04 7.15 6.84 1r1nA1 TYR 107 HE2 -0.01 0.05 -0.47 -0.04 6.85 6.38 1r1nA1 ASP 108 H 0.21 0.43 0.27 -0.55 8.40 8.76 1r1nA1 ASP 108 HA 0.04 0.11 0.72 -0.75 4.63 4.74 1r1nA1 ASP 108 HB2 0.08 0.27 0.23 -0.04 2.71 3.24 1r1nA1 ASP 108 HB3 0.11 -0.07 0.32 -0.04 2.70 3.02 1r1nA1 THR 109 H -0.03 0.50 0.24 -0.55 8.28 8.44 1r1nA1 THR 109 HA 0.12 0.42 0.49 -0.75 4.39 4.67 1r1nA1 THR 109 HB 0.05 -0.05 0.15 -0.04 4.32 4.42 1r1nA1 THR 109 HG23 -0.22 -0.01 0.01 -0.04 1.22 0.95 1r1nA1 ARG 110 H 0.05 0.01 -0.45 -0.55 8.46 7.50 1r1nA1 ARG 110 HA 0.03 0.10 0.50 -0.75 4.34 4.22 1r1nA1 ARG 110 HB2 -0.03 -0.04 0.02 -0.04 1.90 1.81 1r1nA1 ARG 110 HB3 -0.03 0.02 -0.04 -0.04 1.80 1.71 1r1nA1 ARG 110 HG2 -0.10 0.00 0.03 -0.04 1.67 1.56 1r1nA1 ARG 110 HG3 -0.08 -0.02 -0.01 -0.04 1.67 1.52 1r1nA1 ARG 110 HD2 -0.20 0.02 -0.02 -0.04 3.22 2.97 1r1nA1 ARG 110 HD3 -0.69 0.00 -0.01 -0.04 3.22 2.48 1r1nA1 LYS 111 H 0.08 0.23 -0.16 -0.55 8.42 8.01 1r1nA1 LYS 111 HA 0.05 0.18 0.91 -0.75 4.32 4.71 1r1nA1 LYS 111 HB2 0.10 0.02 0.10 -0.04 1.87 2.04 1r1nA1 LYS 111 HB3 0.05 -0.02 0.05 -0.04 1.79 1.84 1r1nA1 LYS 111 HG2 0.03 0.04 -0.18 -0.04 1.46 1.31 1r1nA1 LYS 111 HG3 0.04 -0.09 -0.06 -0.04 1.46 1.32 1r1nA1 LYS 111 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 1r1nA1 LYS 111 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 1r1nA1 LYS 111 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.98 1r1nA1 LYS 111 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1r1nA1 LEU 112 H 0.17 0.68 0.28 -0.55 8.37 8.96 1r1nA1 LEU 112 HA 0.11 0.21 1.04 -0.75 4.35 4.96 1r1nA1 LEU 112 HB2 0.34 -0.04 -0.11 -0.04 1.64 1.80 1r1nA1 LEU 112 HB3 0.11 -0.02 0.04 -0.04 1.64 1.73 1r1nA1 LEU 112 HG 0.19 -0.04 -0.05 -0.04 1.64 1.70 1r1nA1 LEU 112 HD13 0.29 -0.00 -0.10 -0.04 0.93 1.08 1r1nA1 LEU 112 HD23 0.08 0.05 -0.17 -0.04 0.89 0.80 1r1nA1 SER 113 H 0.09 0.11 0.09 -0.55 8.46 8.20 1r1nA1 SER 113 HA 0.26 0.23 0.68 -0.75 4.49 4.91 1r1nA1 SER 113 HB2 0.09 -0.15 0.16 -0.04 3.95 4.01 1r1nA1 SER 113 HB3 0.10 0.16 -0.06 -0.04 3.93 4.09 1r1nA1 GLU 114 H 0.08 0.17 0.12 -0.55 8.60 8.43 1r1nA1 GLU 114 HA -0.11 0.15 0.49 -0.75 4.29 4.06 1r1nA1 GLU 114 HB2 0.05 -0.03 0.16 -0.04 2.09 2.23 1r1nA1 GLU 114 HB3 0.02 0.07 -0.04 -0.04 1.99 2.00 1r1nA1 GLU 114 HG2 0.12 0.00 0.01 -0.04 2.34 2.43 1r1nA1 GLU 114 HG3 0.07 0.03 0.03 -0.04 2.34 2.43 1r1nA1 LYS 115 H 0.03 0.08 -0.01 -0.55 8.42 7.97 1r1nA1 LYS 115 HA 0.02 0.10 0.31 -0.75 4.32 3.99 1r1nA1 LYS 115 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.82 1r1nA1 LYS 115 HB3 0.02 0.06 0.07 -0.04 1.79 1.89 1r1nA1 LYS 115 HG2 0.03 -0.10 0.08 -0.04 1.46 1.43 1r1nA1 LYS 115 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1r1nA1 LYS 115 HD2 0.02 0.03 0.03 -0.04 1.69 1.72 1r1nA1 LYS 115 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1r1nA1 LYS 115 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1r1nA1 LYS 115 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1r1nA1 ASP 116 H 0.00 0.01 -1.13 -0.55 8.40 6.74 1r1nA1 ASP 116 HA 0.02 0.15 0.61 -0.75 4.63 4.66 1r1nA1 ASP 116 HB2 0.03 0.14 0.01 -0.04 2.71 2.86 1r1nA1 ASP 116 HB3 0.06 0.04 0.06 -0.04 2.70 2.82 1r1nA1 LEU 117 H 0.01 0.60 -0.09 -0.55 8.37 8.34 1r1nA1 LEU 117 HA 0.26 0.11 0.59 -0.75 4.35 4.55 1r1nA1 LEU 117 HB2 -0.04 0.08 0.02 -0.04 1.64 1.66 1r1nA1 LEU 117 HB3 0.01 -0.13 0.07 -0.04 1.64 1.55 1r1nA1 LEU 117 HG -0.23 0.09 0.04 -0.04 1.64 1.50 1r1nA1 LEU 117 HD13 -0.51 -0.03 -0.07 -0.04 0.93 0.27 1r1nA1 LEU 117 HD23 -0.23 -0.01 -0.16 -0.04 0.89 0.46 1r1nA1 GLU 118 H 0.00 0.06 0.05 -0.55 8.60 8.17 1r1nA1 GLU 118 HA -0.00 0.21 0.71 -0.75 4.29 4.46 1r1nA1 GLU 118 HB2 -0.55 -0.02 -0.07 -0.04 2.09 1.42 1r1nA1 GLU 118 HB3 -0.24 -0.14 0.03 -0.04 1.99 1.60 1r1nA1 GLU 118 HG2 -0.67 0.02 -0.13 -0.04 2.34 1.52 1r1nA1 GLU 118 HG3 -1.06 -0.01 -0.29 -0.04 2.34 0.94 1r1nA1 LYS 119 H -0.01 0.15 0.12 -0.55 8.42 8.13 1r1nA1 LYS 119 HA 0.01 0.21 0.56 -0.75 4.32 4.36 1r1nA1 LYS 119 HB2 0.03 -0.04 0.06 -0.04 1.87 1.88 1r1nA1 LYS 119 HB3 0.09 0.03 0.10 -0.04 1.79 1.97 1r1nA1 LYS 119 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 1r1nA1 LYS 119 HG3 0.05 -0.00 0.01 -0.04 1.46 1.47 1r1nA1 LYS 119 HD2 0.15 -0.00 0.01 -0.04 1.69 1.81 1r1nA1 LYS 119 HD3 0.05 0.06 -0.07 -0.04 1.68 1.68 1r1nA1 LYS 119 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 1r1nA1 LYS 119 HE3 0.08 -0.01 -0.05 -0.04 2.99 2.97 1r1nA1 SER 120 H -0.03 0.13 -0.20 -0.55 8.46 7.82 1r1nA1 SER 120 HA 0.00 0.17 0.65 -0.75 4.49 4.56 1r1nA1 SER 120 HB2 0.00 0.22 -0.10 -0.04 3.95 4.03 1r1nA1 SER 120 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.87 1r1nA1 VAL 121 H 0.00 0.13 0.09 -0.55 8.24 7.91 1r1nA1 VAL 121 HA 0.40 0.15 0.34 -0.75 4.13 4.26 1r1nA1 VAL 121 HB -0.00 -0.03 0.11 -0.04 2.12 2.15 1r1nA1 VAL 121 HG13 -0.26 0.00 -0.22 -0.04 0.97 0.45 1r1nA1 VAL 121 HG23 0.17 0.03 0.02 -0.04 0.95 1.12 1r1nA1 LEU 122 H -0.02 -0.01 -0.45 -0.55 8.37 7.35 1r1nA1 LEU 122 HA 0.13 0.12 0.37 -0.75 4.35 4.22 1r1nA1 LEU 122 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.56 1r1nA1 LEU 122 HB3 0.03 0.08 -0.02 -0.04 1.64 1.69 1r1nA1 LEU 122 HG -0.27 -0.13 -0.01 -0.04 1.64 1.18 1r1nA1 LEU 122 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.80 1r1nA1 LEU 122 HD23 -0.52 0.02 -0.04 -0.04 0.89 0.31 1r1nA1 ASN 123 H 0.02 0.28 -0.32 -0.55 8.53 7.97 1r1nA1 ASN 123 HA 0.06 0.13 0.36 -0.75 4.76 4.56 1r1nA1 ASN 123 HB2 -0.16 0.04 -0.00 -0.04 2.88 2.72 1r1nA1 ASN 123 HB3 0.01 0.04 0.10 -0.04 2.79 2.89 1r1nA1 ASN 123 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 1r1nA1 ASN 123 HD22 0.03 0.07 -0.13 -0.04 7.74 7.67 1r1nA1 TYR 124 H 0.20 0.27 -0.72 -0.55 8.29 7.49 1r1nA1 TYR 124 HA -0.57 0.13 0.56 -0.75 4.56 3.92 1r1nA1 TYR 124 HB2 -0.02 0.19 0.04 -0.04 3.06 3.23 1r1nA1 TYR 124 HB3 -0.29 -0.02 0.02 -0.04 2.98 2.65 1r1nA1 TYR 124 HD2 -0.77 0.08 0.02 -0.04 7.15 6.44 1r1nA1 TYR 124 HE2 -0.81 0.01 -0.14 -0.04 6.85 5.87 1r1nA1 ALA 125 H 0.17 0.31 -0.27 -0.55 8.40 8.07 1r1nA1 ALA 125 HA 0.05 0.17 0.47 -0.75 4.34 4.28 1r1nA1 ALA 125 HB3 -0.02 -0.01 0.17 -0.04 1.41 1.51 1r1nA1 THR 126 H 0.08 0.35 -0.65 -0.55 8.28 7.52 1r1nA1 THR 126 HA -0.18 0.23 0.74 -0.75 4.39 4.42 1r1nA1 THR 126 HB -0.07 -0.04 0.09 -0.04 4.32 4.25 1r1nA1 THR 126 HG23 0.04 -0.02 -0.24 -0.04 1.22 0.96 1r1nA1 PRO 127 HA -0.86 0.14 0.46 -0.51 4.44 3.67 1r1nA1 PRO 127 HB2 -0.13 0.02 0.01 -0.04 2.28 2.13 1r1nA1 PRO 127 HB3 -0.06 0.07 0.10 -0.04 2.02 2.09 1r1nA1 PRO 127 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 1r1nA1 PRO 127 HG3 -0.09 0.09 0.05 -0.04 2.03 2.04 1r1nA1 PRO 127 HD2 -0.15 0.08 0.18 -0.04 3.68 3.74 1r1nA1 PRO 127 HD3 -0.22 0.17 0.20 -0.04 3.65 3.75 1r1nA1 LYS 128 H -0.17 0.08 -0.30 -0.55 8.42 7.48 1r1nA1 LYS 128 HA -0.27 0.07 0.33 -0.75 4.32 3.70 1r1nA1 LYS 128 HB2 -0.20 -0.04 0.06 -0.04 1.87 1.64 1r1nA1 LYS 128 HB3 -0.26 0.03 -0.05 -0.04 1.79 1.47 1r1nA1 LYS 128 HG2 -1.03 0.05 0.01 -0.04 1.46 0.45 1r1nA1 LYS 128 HG3 -0.40 -0.02 0.05 -0.04 1.46 1.05 1r1nA1 LYS 128 HD2 -0.19 -0.04 -0.03 -0.04 1.69 1.39 1r1nA1 LYS 128 HD3 -0.25 0.01 -0.09 -0.04 1.68 1.31 1r1nA1 LYS 128 HE2 -1.21 0.03 -0.05 -0.04 2.99 1.71 1r1nA1 LYS 128 HE3 -0.42 -0.02 -0.01 -0.04 2.99 2.49 1r1nA1 TRP 129 H 0.04 0.32 -0.63 -0.55 7.97 7.15 1r1nA1 TRP 129 HA 0.02 0.28 0.92 -0.75 4.62 5.08 1r1nA1 TRP 129 HB2 0.05 0.17 0.06 -0.04 3.23 3.47 1r1nA1 TRP 129 HB3 0.11 -0.15 0.04 -0.04 3.23 3.19 1r1nA1 TRP 129 HD1 -0.10 -0.03 -0.10 -0.04 7.22 6.95 1r1nA1 TRP 129 HE1 -0.25 0.01 -0.12 -0.04 10.20 9.80 1r1nA1 TRP 129 HE3 0.12 -0.01 -0.13 -0.04 7.59 7.54 1r1nA1 TRP 129 HZ2 -0.18 -0.01 -0.13 -0.04 7.44 7.07 1r1nA1 TRP 129 HZ3 0.10 -0.03 -0.05 -0.04 7.13 7.11 1r1nA1 TRP 129 HH2 0.02 0.15 -0.02 -0.04 7.19 7.30 1r1nA1 LYS 130 H 0.05 0.46 -0.13 -0.55 8.42 8.24 1r1nA1 LYS 130 HA 0.37 -0.02 0.45 -0.75 4.32 4.36 1r1nA1 LYS 130 HB2 0.38 -0.04 0.20 -0.04 1.87 2.37 1r1nA1 LYS 130 HB3 0.13 -0.02 0.19 -0.04 1.79 2.05 1r1nA1 LYS 130 HG2 0.15 -0.08 0.06 -0.04 1.46 1.55 1r1nA1 LYS 130 HG3 0.12 0.00 -0.13 -0.04 1.46 1.41 1r1nA1 LYS 130 HD2 0.20 0.06 0.37 -0.04 1.69 2.28 1r1nA1 LYS 130 HD3 0.21 -0.02 0.18 -0.04 1.68 2.01 1r1nA1 LYS 130 HE2 0.03 -0.08 0.07 -0.04 2.99 2.97 1r1nA1 LYS 130 HE3 -0.04 0.22 0.17 -0.04 2.99 3.30 1r1nA1 ASN 131 H 0.19 0.71 0.27 -0.55 8.53 9.15 1r1nA1 ASN 131 HA 0.10 0.07 0.38 -0.75 4.76 4.56 1r1nA1 ASN 131 HB2 0.07 0.17 0.06 -0.04 2.88 3.15 1r1nA1 ASN 131 HB3 0.06 -0.08 0.25 -0.04 2.79 2.98 1r1nA1 ASN 131 HD21 0.01 -0.04 0.07 -0.04 7.03 7.03 1r1nA1 ASN 131 HD22 0.03 0.05 0.11 -0.04 7.74 7.88 1r1nA1 ARG 132 H 0.25 0.61 -0.09 -0.55 8.46 8.69 1r1nA1 ARG 132 HA 0.20 0.07 0.89 -0.75 4.34 4.74 1r1nA1 ARG 132 HB2 0.38 -0.02 -0.08 -0.04 1.90 2.14 1r1nA1 ARG 132 HB3 0.57 -0.10 0.08 -0.04 1.80 2.31 1r1nA1 ARG 132 HG2 0.12 -0.10 0.04 -0.04 1.67 1.69 1r1nA1 ARG 132 HG3 0.10 0.19 -0.31 -0.04 1.67 1.60 1r1nA1 ARG 132 HD2 -0.07 -0.05 -0.00 -0.04 3.22 3.05 1r1nA1 ARG 132 HD3 -0.11 0.12 -0.02 -0.04 3.22 3.17 1r1nA1 ILE 133 H 0.22 0.23 0.17 -0.55 8.25 8.32 1r1nA1 ILE 133 HA 0.09 0.19 0.78 -0.75 4.18 4.49 1r1nA1 ILE 133 HB -0.01 0.02 -0.09 -0.04 1.89 1.78 1r1nA1 ILE 133 HG12 -0.26 -0.04 -0.05 -0.04 1.49 1.09 1r1nA1 ILE 133 HG13 -0.06 0.13 -0.14 -0.04 1.21 1.10 1r1nA1 ILE 133 HG23 0.15 0.04 0.09 -0.04 0.93 1.16 1r1nA1 ILE 133 HD13 -0.44 -0.03 -0.21 -0.04 0.88 0.17 1r1nA1 GLY 134 H 0.07 0.30 0.34 -0.55 8.43 8.60 1r1nA1 GLY 134 HA2 0.02 0.13 1.14 -0.51 4.01 4.79 1r1nA1 GLY 134 HA3 0.25 0.05 0.46 -0.51 4.01 4.26 1r1nA1 TYR 135 H -0.37 0.69 0.43 -0.55 8.29 8.49 1r1nA1 TYR 135 HA -0.12 0.10 0.64 -0.75 4.56 4.43 1r1nA1 TYR 135 HB2 -0.56 -0.13 0.08 -0.04 3.06 2.41 1r1nA1 TYR 135 HB3 -0.18 0.13 -0.12 -0.04 2.98 2.76 1r1nA1 TYR 135 HD2 -0.55 -0.08 -0.27 -0.04 7.15 6.20 1r1nA1 TYR 135 HE2 -0.20 0.11 -0.27 -0.04 6.85 6.45 1r1nA1 VAL 136 H -0.36 0.16 0.06 -0.55 8.24 7.55 1r1nA1 VAL 136 HA -0.30 0.34 0.92 -0.75 4.13 4.33 1r1nA1 VAL 136 HB -0.09 -0.15 0.16 -0.04 2.12 2.00 1r1nA1 VAL 136 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 1r1nA1 VAL 136 HG23 -0.07 0.04 -0.37 -0.04 0.95 0.50 1r1nA1 PRO 137 HA -0.43 0.03 0.34 -0.51 4.44 3.88 1r1nA1 PRO 137 HB2 0.06 0.06 -0.03 -0.04 2.28 2.33 1r1nA1 PRO 137 HB3 0.13 0.07 0.05 -0.04 2.02 2.22 1r1nA1 PRO 137 HG2 -0.11 0.04 -0.04 -0.04 2.03 1.88 1r1nA1 PRO 137 HG3 -0.09 0.17 0.01 -0.04 2.03 2.08 1r1nA1 PRO 137 HD2 -0.36 0.18 0.12 -0.04 3.68 3.58 1r1nA1 PRO 137 HD3 -0.60 0.15 -0.09 -0.04 3.65 3.07 1r1nA1 THR 138 H -0.09 0.11 -0.62 -0.55 8.28 7.13 1r1nA1 THR 138 HA 0.06 0.23 0.85 -0.75 4.39 4.77 1r1nA1 THR 138 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 1r1nA1 THR 138 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.04 1r1nA1 SER 139 H 0.08 0.47 -0.09 -0.55 8.46 8.38 1r1nA1 SER 139 HA 0.06 0.16 0.83 -0.75 4.49 4.78 1r1nA1 SER 139 HB2 0.03 0.11 0.14 -0.04 3.95 4.19 1r1nA1 SER 139 HB3 0.17 0.08 0.22 -0.04 3.93 4.35 1r1nA1 GLY 140 H 0.09 0.20 0.22 -0.55 8.43 8.40 1r1nA1 GLY 140 HA2 0.08 0.18 0.50 -0.51 4.01 4.26 1r1nA1 GLY 140 HA3 0.07 0.07 0.35 -0.51 4.01 3.99 1r1nA1 ALA 141 H 0.13 0.05 -0.14 -0.55 8.40 7.89 1r1nA1 ALA 141 HA 0.08 0.17 0.62 -0.75 4.34 4.45 1r1nA1 ALA 141 HB3 0.13 0.04 0.03 -0.04 1.41 1.56 1r1nA1 PHE 142 H 0.26 0.02 -0.27 -0.55 8.34 7.80 1r1nA1 PHE 142 HA 0.13 0.12 0.41 -0.75 4.62 4.52 1r1nA1 PHE 142 HB2 0.08 -0.05 0.12 -0.04 3.15 3.27 1r1nA1 PHE 142 HB3 0.08 0.19 0.05 -0.04 3.06 3.33 1r1nA1 PHE 142 HD2 0.11 0.06 -0.05 -0.04 7.28 7.36 1r1nA1 PHE 142 HE2 -0.12 0.07 -0.04 -0.04 7.38 7.24 1r1nA1 PHE 142 HZ -0.61 0.10 -0.08 -0.04 7.32 6.69 1r1nA1 LEU 143 H 0.14 0.19 -0.40 -0.55 8.37 7.76 1r1nA1 LEU 143 HA -0.00 0.13 0.42 -0.75 4.35 4.15 1r1nA1 LEU 143 HB2 0.09 0.13 0.08 -0.04 1.64 1.90 1r1nA1 LEU 143 HB3 0.05 0.06 0.01 -0.04 1.64 1.72 1r1nA1 LEU 143 HG 0.02 -0.08 -0.04 -0.04 1.64 1.50 1r1nA1 LEU 143 HD13 0.04 0.03 -0.08 -0.04 0.93 0.88 1r1nA1 LEU 143 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 1r1nA1 GLU 144 H 0.03 0.22 -0.36 -0.55 8.60 7.95 1r1nA1 GLU 144 HA -0.01 0.00 0.41 -0.75 4.29 3.93 1r1nA1 GLU 144 HB2 0.02 0.13 0.15 -0.04 2.09 2.35 1r1nA1 GLU 144 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 1r1nA1 GLU 144 HG2 0.03 0.23 0.17 -0.04 2.34 2.73 1r1nA1 GLU 144 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 1r1nA1 GLN 145 H -0.04 0.40 -0.35 -0.55 8.47 7.94 1r1nA1 GLN 145 HA -0.13 0.07 0.38 -0.75 4.36 3.93 1r1nA1 GLN 145 HB2 -0.02 0.02 0.09 -0.04 2.15 2.20 1r1nA1 GLN 145 HB3 -0.12 0.16 0.10 -0.04 2.02 2.12 1r1nA1 GLN 145 HG2 0.06 -0.00 -0.05 -0.04 2.40 2.37 1r1nA1 GLN 145 HG3 -0.63 -0.02 -0.22 -0.04 2.39 1.47 1r1nA1 GLN 145 HE21 -0.25 0.63 0.05 -0.04 6.97 7.35 1r1nA1 GLN 145 HE22 -0.38 -0.16 0.13 -0.04 7.69 7.24 1r1nA1 ILE 146 H -0.14 0.31 -0.39 -0.55 8.25 7.48 1r1nA1 ILE 146 HA -0.14 0.06 0.43 -0.75 4.18 3.77 1r1nA1 ILE 146 HB -0.09 0.11 0.20 -0.04 1.89 2.07 1r1nA1 ILE 146 HG12 -0.27 0.27 0.11 -0.04 1.49 1.56 1r1nA1 ILE 146 HG13 -0.10 0.02 0.00 -0.04 1.21 1.09 1r1nA1 ILE 146 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1r1nA1 ILE 146 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 1r1nA1 VAL 147 H -0.07 0.53 -0.03 -0.55 8.24 8.12 1r1nA1 VAL 147 HA -0.03 -0.02 0.34 -0.75 4.13 3.66 1r1nA1 VAL 147 HB -0.02 0.13 0.09 -0.04 2.12 2.29 1r1nA1 VAL 147 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.82 1r1nA1 VAL 147 HG23 -0.01 0.11 -0.00 -0.04 0.95 1.01 1r1nA1 ALA 148 H -0.09 0.48 -0.39 -0.55 8.40 7.86 1r1nA1 ALA 148 HA -0.05 0.05 0.47 -0.75 4.34 4.06 1r1nA1 ALA 148 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 1r1nA1 ILE 149 H -0.19 0.56 -0.05 -0.55 8.25 8.02 1r1nA1 ILE 149 HA -0.18 0.03 0.40 -0.75 4.18 3.68 1r1nA1 ILE 149 HB -0.23 0.06 0.19 -0.04 1.89 1.87 1r1nA1 ILE 149 HG12 -0.50 -0.11 0.02 -0.04 1.49 0.86 1r1nA1 ILE 149 HG13 -0.48 0.46 0.18 -0.04 1.21 1.32 1r1nA1 ILE 149 HG23 -0.21 -0.01 -0.20 -0.04 0.93 0.47 1r1nA1 ILE 149 HD13 -1.29 -0.02 -0.06 -0.04 0.88 -0.54 1r1nA1 VAL 150 H -0.09 0.68 -0.06 -0.55 8.24 8.22 1r1nA1 VAL 150 HA -0.02 -0.01 0.04 -0.75 4.13 3.39 1r1nA1 VAL 150 HB -0.00 0.14 0.05 -0.04 2.12 2.27 1r1nA1 VAL 150 HG13 0.13 -0.04 -0.14 -0.04 0.97 0.89 1r1nA1 VAL 150 HG23 -0.10 0.05 -0.03 -0.04 0.95 0.83 1r1nA1 LYS 151 H -0.03 0.40 -0.40 -0.55 8.42 7.83 1r1nA1 LYS 151 HA 0.00 -0.02 0.43 -0.75 4.32 3.98 1r1nA1 LYS 151 HB2 -0.02 0.14 0.16 -0.04 1.87 2.11 1r1nA1 LYS 151 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 1r1nA1 LYS 151 HG2 0.01 -0.10 0.04 -0.04 1.46 1.37 1r1nA1 LYS 151 HG3 0.01 0.32 0.14 -0.04 1.46 1.88 1r1nA1 LYS 151 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 1r1nA1 LYS 151 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 1r1nA1 LYS 151 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.87 1r1nA1 LYS 151 HE3 0.02 -0.06 -0.08 -0.04 2.99 2.82 1r1nA1 LEU 152 H -0.05 0.38 -0.21 -0.55 8.37 7.94 1r1nA1 LEU 152 HA -0.03 0.16 0.89 -0.75 4.35 4.62 1r1nA1 LEU 152 HB2 -0.08 -0.07 0.13 -0.04 1.64 1.58 1r1nA1 LEU 152 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.60 1r1nA1 LEU 152 HG -0.05 0.18 -0.00 -0.04 1.64 1.73 1r1nA1 LEU 152 HD13 -0.07 -0.04 -0.16 -0.04 0.93 0.63 1r1nA1 LEU 152 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1r1nA1 LYS 153 H -0.05 0.61 0.19 -0.55 8.42 8.62 1r1nA1 LYS 153 HA -0.03 0.22 1.00 -0.75 4.32 4.75 1r1nA1 LYS 153 HB2 -0.06 -0.02 0.01 -0.04 1.87 1.75 1r1nA1 LYS 153 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.71 1r1nA1 LYS 153 HG2 -0.08 -0.03 -0.22 -0.04 1.46 1.09 1r1nA1 LYS 153 HG3 -0.09 -0.08 -0.04 -0.04 1.46 1.21 1r1nA1 LYS 153 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.60 1r1nA1 LYS 153 HD3 -0.04 0.28 -0.02 -0.04 1.68 1.86 1r1nA1 LYS 153 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.89 1r1nA1 LYS 153 HE3 -0.06 -0.10 -0.00 -0.04 2.99 2.79 1r1nA1 GLY 154 H -0.02 0.26 0.18 -0.55 8.43 8.30 1r1nA1 GLY 154 HA2 0.01 0.14 0.44 -0.51 4.01 4.09 1r1nA1 GLY 154 HA3 0.01 0.18 0.93 -0.51 4.01 4.61 1r1nA1 GLU 155 H 0.05 0.22 0.18 -0.55 8.60 8.50 1r1nA1 GLU 155 HA 0.04 0.03 0.40 -0.75 4.29 4.01 1r1nA1 GLU 155 HB2 0.20 0.04 0.14 -0.04 2.09 2.43 1r1nA1 GLU 155 HB3 0.08 0.02 0.13 -0.04 1.99 2.17 1r1nA1 GLU 155 HG2 0.07 0.00 -0.31 -0.04 2.34 2.06 1r1nA1 GLU 155 HG3 0.10 -0.01 0.04 -0.04 2.34 2.43 1r1nA1 ALA 156 H 0.03 0.13 -0.22 -0.55 8.40 7.79 1r1nA1 ALA 156 HA 0.03 0.08 0.40 -0.75 4.34 4.09 1r1nA1 ALA 156 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1r1nA1 ALA 157 H 0.01 0.27 -0.24 -0.55 8.40 7.89 1r1nA1 ALA 157 HA 0.04 0.09 0.42 -0.75 4.34 4.13 1r1nA1 ALA 157 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 1r1nA1 ALA 158 H 0.00 0.29 -0.38 -0.55 8.40 7.77 1r1nA1 ALA 158 HA 0.03 0.05 0.44 -0.75 4.34 4.10 1r1nA1 ALA 158 HB3 -0.04 0.02 0.06 -0.04 1.41 1.42 1r1nA1 LEU 159 H 0.04 0.51 0.00 -0.55 8.37 8.38 1r1nA1 LEU 159 HA 0.04 0.06 0.47 -0.75 4.35 4.17 1r1nA1 LEU 159 HB2 0.02 -0.03 0.11 -0.04 1.64 1.70 1r1nA1 LEU 159 HB3 0.04 0.07 0.13 -0.04 1.64 1.84 1r1nA1 LEU 159 HG 0.03 0.01 -0.18 -0.04 1.64 1.45 1r1nA1 LEU 159 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1r1nA1 LEU 159 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1r1nA1 LYS 160 H 0.07 0.47 -0.18 -0.55 8.42 8.23 1r1nA1 LYS 160 HA 0.06 0.05 0.42 -0.75 4.32 4.09 1r1nA1 LYS 160 HB2 0.06 0.06 0.12 -0.04 1.87 2.08 1r1nA1 LYS 160 HB3 0.10 0.05 0.12 -0.04 1.79 2.02 1r1nA1 LYS 160 HG2 0.10 0.04 -0.11 -0.04 1.46 1.44 1r1nA1 LYS 160 HG3 0.07 -0.01 0.04 -0.04 1.46 1.51 1r1nA1 LYS 160 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 1r1nA1 LYS 160 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.66 1r1nA1 LYS 160 HE2 0.07 0.04 -0.03 -0.04 2.99 3.03 1r1nA1 LYS 160 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 1r1nA1 TRP 161 H 0.26 0.42 -0.28 -0.55 7.97 7.83 1r1nA1 TRP 161 HA 0.00 0.06 0.44 -0.75 4.62 4.37 1r1nA1 TRP 161 HB2 -0.03 0.10 0.18 -0.04 3.23 3.43 1r1nA1 TRP 161 HB3 -0.06 0.14 0.17 -0.04 3.23 3.44 1r1nA1 TRP 161 HD1 0.00 0.14 0.15 -0.04 7.22 7.47 1r1nA1 TRP 161 HE1 0.02 0.30 -0.07 -0.04 10.20 10.40 1r1nA1 TRP 161 HE3 -0.18 0.09 -0.07 -0.04 7.59 7.40 1r1nA1 TRP 161 HZ2 -0.03 -0.01 -0.08 -0.04 7.44 7.29 1r1nA1 TRP 161 HZ3 -0.63 -0.02 -0.11 -0.04 7.13 6.33 1r1nA1 TRP 161 HH2 -0.20 -0.06 -0.06 -0.04 7.19 6.82 1r1nA1 LEU 162 H 0.15 0.40 -0.22 -0.55 8.37 8.16 1r1nA1 LEU 162 HA -0.32 -0.02 0.45 -0.75 4.35 3.71 1r1nA1 LEU 162 HB2 0.02 0.12 0.20 -0.04 1.64 1.94 1r1nA1 LEU 162 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 1r1nA1 LEU 162 HG 0.20 0.11 0.06 -0.04 1.64 1.97 1r1nA1 LEU 162 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1r1nA1 LEU 162 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.71 1r1nA1 LYS 163 H -0.00 0.59 -0.03 -0.55 8.42 8.43 1r1nA1 LYS 163 HA -0.05 0.16 0.52 -0.75 4.32 4.20 1r1nA1 LYS 163 HB2 0.02 0.04 0.15 -0.04 1.87 2.03 1r1nA1 LYS 163 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.76 1r1nA1 LYS 163 HG2 -0.01 0.10 0.09 -0.04 1.46 1.60 1r1nA1 LYS 163 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1r1nA1 LYS 163 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.54 1r1nA1 LYS 163 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1r1nA1 LYS 163 HE2 0.00 0.18 0.01 -0.04 2.99 3.14 1r1nA1 LYS 163 HE3 0.01 -0.07 -0.12 -0.04 2.99 2.77 1r1nA1 GLY 164 H -0.01 0.45 -0.23 -0.55 8.43 8.10 1r1nA1 GLY 164 HA2 0.15 0.05 0.47 -0.51 4.01 4.16 1r1nA1 GLY 164 HA3 0.12 0.19 0.31 -0.51 4.01 4.12 1r1nA1 LEU 165 H -0.24 0.41 -0.19 -0.55 8.37 7.80 1r1nA1 LEU 165 HA -0.16 -0.03 0.47 -0.75 4.35 3.88 1r1nA1 LEU 165 HB2 -0.64 0.16 0.15 -0.04 1.64 1.27 1r1nA1 LEU 165 HB3 -1.09 -0.08 -0.07 -0.04 1.64 0.35 1r1nA1 LEU 165 HG -1.03 0.34 0.06 -0.04 1.64 0.97 1r1nA1 LEU 165 HD13 -1.24 -0.05 -0.08 -0.04 0.93 -0.48 1r1nA1 LEU 165 HD23 -0.39 -0.02 -0.14 -0.04 0.89 0.30 1r1nA1 LYS 166 H -0.18 0.49 -0.14 -0.55 8.42 8.04 1r1nA1 LYS 166 HA 0.02 -0.02 0.29 -0.75 4.32 3.86 1r1nA1 LYS 166 HB2 -0.06 -0.03 0.06 -0.04 1.87 1.80 1r1nA1 LYS 166 HB3 -0.07 0.07 0.12 -0.04 1.79 1.88 1r1nA1 LYS 166 HG2 -0.03 0.14 0.10 -0.04 1.46 1.62 1r1nA1 LYS 166 HG3 -0.04 -0.06 -0.07 -0.04 1.46 1.24 1r1nA1 LYS 166 HD2 0.04 -0.10 0.07 -0.04 1.69 1.66 1r1nA1 LYS 166 HD3 0.02 0.07 -0.00 -0.04 1.68 1.72 1r1nA1 LYS 166 HE2 -0.02 0.01 0.12 -0.04 2.99 3.06 1r1nA1 LYS 166 HE3 -0.02 -0.08 0.07 -0.04 2.99 2.91 1r1nA1 GLU 167 H -0.12 0.21 -0.53 -0.55 8.60 7.62 1r1nA1 GLU 167 HA -0.24 0.05 0.54 -0.75 4.29 3.88 1r1nA1 GLU 167 HB2 -0.23 0.02 0.11 -0.04 2.09 1.95 1r1nA1 GLU 167 HB3 -0.44 0.05 0.13 -0.04 1.99 1.69 1r1nA1 GLU 167 HG2 -0.65 -0.09 -0.03 -0.04 2.34 1.53 1r1nA1 GLU 167 HG3 -1.38 0.01 -0.11 -0.04 2.34 0.81 1r1nA1 TYR 168 H -0.01 0.25 -0.21 -0.55 8.29 7.77 1r1nA1 TYR 168 HA 0.04 0.18 1.16 -0.75 4.56 5.18 1r1nA1 TYR 168 HB2 0.07 0.02 0.06 -0.04 3.06 3.16 1r1nA1 TYR 168 HB3 0.10 -0.15 -0.14 -0.04 2.98 2.75 1r1nA1 TYR 168 HD2 0.03 0.17 -0.04 -0.04 7.15 7.27 1r1nA1 TYR 168 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1r1nA1 GLY 169 H 0.15 0.06 0.28 -0.55 8.43 8.38 1r1nA1 GLY 169 HA2 0.16 -0.05 0.60 -0.51 4.01 4.22 1r1nA1 GLY 169 HA3 0.19 -0.12 0.47 -0.51 4.01 4.04 1r1nA1 LYS 170 H 0.05 0.23 0.42 -0.55 8.42 8.57 1r1nA1 LYS 170 HA -0.19 0.26 0.77 -0.75 4.32 4.40 1r1nA1 LYS 170 HB2 -0.10 0.12 -0.10 -0.04 1.87 1.75 1r1nA1 LYS 170 HB3 -0.25 -0.12 0.04 -0.04 1.79 1.41 1r1nA1 LYS 170 HG2 -0.73 -0.06 -0.20 -0.04 1.46 0.43 1r1nA1 LYS 170 HG3 -0.30 0.06 0.08 -0.04 1.46 1.26 1r1nA1 LYS 170 HD2 -0.10 -0.03 -0.06 -0.04 1.69 1.46 1r1nA1 LYS 170 HD3 -0.15 -0.06 -0.01 -0.04 1.68 1.42 1r1nA1 LYS 170 HE2 -0.08 0.01 0.05 -0.04 2.99 2.93 1r1nA1 LYS 170 HE3 -0.05 0.06 0.01 -0.04 2.99 2.97 1r1nA1 PRO 171 HA -1.17 0.18 0.72 -0.51 4.44 3.66 1r1nA1 PRO 171 HB2 -0.43 -0.03 -0.02 -0.04 2.28 1.75 1r1nA1 PRO 171 HB3 -0.79 0.01 0.04 -0.04 2.02 1.23 1r1nA1 PRO 171 HG2 -0.33 -0.01 0.15 -0.04 2.03 1.79 1r1nA1 PRO 171 HG3 -0.23 0.10 0.07 -0.04 2.03 1.93 1r1nA1 PRO 171 HD2 -0.30 0.16 0.24 -0.04 3.68 3.75 1r1nA1 PRO 171 HD3 -0.27 0.22 0.05 -0.04 3.65 3.61 1r1nA1 TYR 172 H -0.38 0.78 0.55 -0.55 8.29 8.70 1r1nA1 TYR 172 HA -0.18 0.17 0.91 -0.75 4.56 4.71 1r1nA1 TYR 172 HB2 -0.20 -0.01 0.04 -0.04 3.06 2.85 1r1nA1 TYR 172 HB3 -0.16 -0.15 -0.11 -0.04 2.98 2.52 1r1nA1 TYR 172 HD2 -0.14 -0.08 -0.01 -0.04 7.15 6.87 1r1nA1 TYR 172 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.70 1r1nA1 ALA 173 H -0.00 0.19 0.11 -0.55 8.40 8.16 1r1nA1 ALA 173 HA -0.07 0.08 0.35 -0.75 4.34 3.94 1r1nA1 ALA 173 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 1r1nA1 LYS 174 H -0.07 0.10 -0.06 -0.55 8.42 7.83 1r1nA1 LYS 174 HA -0.09 0.23 0.80 -0.75 4.32 4.50 1r1nA1 LYS 174 HB2 -0.14 -0.10 -0.02 -0.04 1.87 1.57 1r1nA1 LYS 174 HB3 -0.17 -0.11 0.14 -0.04 1.79 1.61 1r1nA1 LYS 174 HG2 -0.07 -0.02 -0.37 -0.04 1.46 0.97 1r1nA1 LYS 174 HG3 -0.08 0.04 -0.04 -0.04 1.46 1.34 1r1nA1 LYS 174 HD2 -0.07 -0.11 0.07 -0.04 1.69 1.54 1r1nA1 LYS 174 HD3 -0.05 0.21 0.01 -0.04 1.68 1.81 1r1nA1 LYS 174 HE2 -0.03 0.06 -0.03 -0.04 2.99 2.95 1r1nA1 LYS 174 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1r1nA1 ASN 175 H -0.23 0.15 0.16 -0.55 8.53 8.07 1r1nA1 ASN 175 HA -0.15 0.20 0.45 -0.75 4.76 4.50 1r1nA1 ASN 175 HB2 -0.77 -0.03 0.22 -0.04 2.88 2.26 1r1nA1 ASN 175 HB3 -0.29 0.02 0.05 -0.04 2.79 2.54 1r1nA1 ASN 175 HD21 0.10 -0.06 0.10 -0.04 7.03 7.13 1r1nA1 ASN 175 HD22 -0.02 0.02 0.14 -0.04 7.74 7.84 1r1nA1 SER 176 H -0.50 0.12 0.00 -0.55 8.46 7.54 1r1nA1 SER 176 HA -0.27 0.09 0.35 -0.75 4.49 3.90 1r1nA1 SER 176 HB2 -0.22 0.12 0.03 -0.04 3.95 3.84 1r1nA1 SER 176 HB3 -0.32 0.01 0.11 -0.04 3.93 3.69 1r1nA1 VAL 177 H -0.21 0.04 -0.63 -0.55 8.24 6.89 1r1nA1 VAL 177 HA -0.19 0.12 0.43 -0.75 4.13 3.73 1r1nA1 VAL 177 HB -0.10 0.07 0.02 -0.04 2.12 2.06 1r1nA1 VAL 177 HG13 -0.06 0.03 -0.00 -0.04 0.97 0.90 1r1nA1 VAL 177 HG23 -0.11 -0.01 -0.02 -0.04 0.95 0.77 1r1nA1 ALA 178 H -0.26 0.39 -0.19 -0.55 8.40 7.80 1r1nA1 ALA 178 HA -1.29 0.14 0.47 -0.75 4.34 2.89 1r1nA1 ALA 178 HB3 -0.12 0.03 -0.00 -0.04 1.41 1.27 1r1nA1 LEU 179 H -0.25 0.24 -0.26 -0.55 8.37 7.55 1r1nA1 LEU 179 HA -0.11 0.12 0.44 -0.75 4.35 4.05 1r1nA1 LEU 179 HB2 -0.06 -0.07 -0.06 -0.04 1.64 1.40 1r1nA1 LEU 179 HB3 -0.23 0.05 0.09 -0.04 1.64 1.51 1r1nA1 LEU 179 HG -0.36 0.06 -0.31 -0.04 1.64 0.98 1r1nA1 LEU 179 HD13 0.24 -0.01 -0.08 -0.04 0.93 1.05 1r1nA1 LEU 179 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.68 1r1nA1 GLN 180 H -0.28 0.55 -0.02 -0.55 8.47 8.17 1r1nA1 GLN 180 HA -0.23 0.05 0.35 -0.75 4.36 3.78 1r1nA1 GLN 180 HB2 -0.25 0.00 0.11 -0.04 2.15 1.97 1r1nA1 GLN 180 HB3 -0.20 0.04 0.10 -0.04 2.02 1.92 1r1nA1 GLN 180 HG2 -0.09 0.02 -0.22 -0.04 2.40 2.07 1r1nA1 GLN 180 HG3 -0.09 0.01 0.01 -0.04 2.39 2.28 1r1nA1 GLN 180 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.84 1r1nA1 GLN 180 HE22 -0.05 0.03 -0.07 -0.04 7.69 7.55 1r1nA1 ALA 181 H -0.32 0.28 -0.53 -0.55 8.40 7.28 1r1nA1 ALA 181 HA -0.12 0.03 0.34 -0.75 4.34 3.85 1r1nA1 ALA 181 HB3 -0.47 0.08 0.02 -0.04 1.41 1.00 1r1nA1 VAL 182 H -0.15 0.29 -0.39 -0.55 8.24 7.44 1r1nA1 VAL 182 HA 0.01 0.29 0.46 -0.75 4.13 4.13 1r1nA1 VAL 182 HB -0.00 -0.00 -0.00 -0.04 2.12 2.07 1r1nA1 VAL 182 HG13 0.05 0.07 -0.27 -0.04 0.97 0.78 1r1nA1 VAL 182 HG23 -0.05 0.13 -0.14 -0.04 0.95 0.85 1r1nA1 GLU 183 H -0.03 0.43 -0.22 -0.55 8.60 8.24 1r1nA1 GLU 183 HA 0.12 -0.00 0.47 -0.75 4.29 4.12 1r1nA1 GLU 183 HB2 0.11 -0.07 0.05 -0.04 2.09 2.14 1r1nA1 GLU 183 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 1r1nA1 GLU 183 HG2 0.36 -0.02 0.01 -0.04 2.34 2.64 1r1nA1 GLU 183 HG3 0.19 0.09 -0.01 -0.04 2.34 2.57 1r1nA1 ASN 184 H -0.01 0.28 -0.32 -0.55 8.53 7.94 1r1nA1 ASN 184 HA 0.03 0.10 0.63 -0.75 4.76 4.77 1r1nA1 ASN 184 HB2 -0.01 -0.01 0.08 -0.04 2.88 2.90 1r1nA1 ASN 184 HB3 0.00 -0.02 0.02 -0.04 2.79 2.75 1r1nA1 ASN 184 HD21 -0.03 -0.09 -0.10 -0.04 7.03 6.76 1r1nA1 ASN 184 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.58 1r1nA1 GLY 185 H 0.02 0.19 -0.25 -0.55 8.43 7.84 1r1nA1 GLY 185 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 1r1nA1 GLY 185 HA3 0.01 0.14 0.66 -0.51 4.01 4.31 1r1nA1 GLU 186 H 0.02 0.39 0.14 -0.55 8.60 8.60 1r1nA1 GLU 186 HA 0.04 0.10 0.51 -0.75 4.29 4.18 1r1nA1 GLU 186 HB2 0.02 0.05 0.13 -0.04 2.09 2.26 1r1nA1 GLU 186 HB3 0.07 -0.02 -0.01 -0.04 1.99 1.99 1r1nA1 GLU 186 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 1r1nA1 GLU 186 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.20 1r1nA1 ILE 187 H 0.05 0.23 -0.09 -0.55 8.25 7.89 1r1nA1 ILE 187 HA 0.10 0.23 0.58 -0.75 4.18 4.33 1r1nA1 ILE 187 HB 0.19 -0.01 -0.36 -0.04 1.89 1.67 1r1nA1 ILE 187 HG12 0.16 -0.05 -0.39 -0.04 1.49 1.16 1r1nA1 ILE 187 HG13 0.13 0.28 -0.09 -0.04 1.21 1.49 1r1nA1 ILE 187 HG23 0.14 -0.04 -0.36 -0.04 0.93 0.62 1r1nA1 ILE 187 HD13 0.14 -0.03 -0.37 -0.04 0.88 0.57 1r1nA1 ASP 188 H 0.14 0.22 0.12 -0.55 8.40 8.33 1r1nA1 ASP 188 HA 0.14 -0.02 0.45 -0.75 4.63 4.45 1r1nA1 ASP 188 HB2 0.27 0.21 0.35 -0.04 2.71 3.50 1r1nA1 ASP 188 HB3 0.30 -0.05 0.07 -0.04 2.70 2.98 1r1nA1 ALA 189 H 0.18 0.50 0.13 -0.55 8.40 8.65 1r1nA1 ALA 189 HA 0.10 0.23 0.95 -0.75 4.34 4.86 1r1nA1 ALA 189 HB3 0.06 -0.03 0.04 -0.04 1.41 1.44 1r1nA1 ALA 190 H -0.05 0.47 0.32 -0.55 8.40 8.60 1r1nA1 ALA 190 HA -0.02 -0.01 0.71 -0.75 4.34 4.27 1r1nA1 ALA 190 HB3 -0.00 0.03 -0.16 -0.04 1.41 1.24 1r1nA1 LEU 191 H -0.02 0.58 0.26 -0.55 8.37 8.65 1r1nA1 LEU 191 HA -0.10 0.24 0.94 -0.75 4.35 4.69 1r1nA1 LEU 191 HB2 0.08 0.03 0.33 -0.04 1.64 2.04 1r1nA1 LEU 191 HB3 0.13 -0.06 0.10 -0.04 1.64 1.76 1r1nA1 LEU 191 HG 0.04 -0.01 0.06 -0.04 1.64 1.68 1r1nA1 LEU 191 HD13 -0.46 0.02 -0.05 -0.04 0.93 0.41 1r1nA1 LEU 191 HD23 0.18 0.02 0.02 -0.04 0.89 1.06 1r1nA1 ILE 192 H -0.05 0.63 0.30 -0.55 8.25 8.57 1r1nA1 ILE 192 HA 0.02 0.10 0.74 -0.75 4.18 4.28 1r1nA1 ILE 192 HB -0.01 -0.25 0.11 -0.04 1.89 1.71 1r1nA1 ILE 192 HG12 -0.05 0.10 -0.22 -0.04 1.49 1.28 1r1nA1 ILE 192 HG13 -0.04 -0.04 -0.43 -0.04 1.21 0.66 1r1nA1 ILE 192 HG23 -0.05 0.00 -0.41 -0.04 0.93 0.43 1r1nA1 ILE 192 HD13 0.04 0.01 -0.19 -0.04 0.88 0.69 1r1nA1 ASN 193 H -0.00 0.09 0.16 -0.55 8.53 8.23 1r1nA1 ASN 193 HA -0.02 0.37 1.02 -0.75 4.76 5.38 1r1nA1 ASN 193 HB2 -0.51 -0.12 0.17 -0.04 2.88 2.38 1r1nA1 ASN 193 HB3 -0.22 0.01 0.08 -0.04 2.79 2.62 1r1nA1 ASN 193 HD21 0.16 -0.08 0.01 -0.04 7.03 7.08 1r1nA1 ASN 193 HD22 0.06 -0.04 0.05 -0.04 7.74 7.77 1r1nA1 ASN 194 H 0.04 0.70 0.21 -0.55 8.53 8.93 1r1nA1 ASN 194 HA 0.13 0.05 0.24 -0.75 4.76 4.42 1r1nA1 ASN 194 HB2 0.34 0.06 0.05 -0.04 2.88 3.29 1r1nA1 ASN 194 HB3 0.16 0.12 0.03 -0.04 2.79 3.06 1r1nA1 ASN 194 HD21 0.11 0.27 0.07 -0.04 7.03 7.45 1r1nA1 ASN 194 HD22 0.18 0.01 -0.04 -0.04 7.74 7.85 1r1nA1 TYR 195 H 0.13 0.07 -0.29 -0.55 8.29 7.65 1r1nA1 TYR 195 HA -0.05 0.16 0.49 -0.75 4.56 4.40 1r1nA1 TYR 195 HB2 -0.18 -0.01 0.01 -0.04 3.06 2.84 1r1nA1 TYR 195 HB3 -0.13 0.07 0.03 -0.04 2.98 2.92 1r1nA1 TYR 195 HD2 -0.34 0.05 -0.11 -0.04 7.15 6.70 1r1nA1 TYR 195 HE2 -0.79 0.02 -0.00 -0.04 6.85 6.04 1r1nA1 TYR 196 H -0.55 0.17 -0.12 -0.55 8.29 7.25 1r1nA1 TYR 196 HA 0.05 0.07 0.38 -0.75 4.56 4.30 1r1nA1 TYR 196 HB2 -0.21 0.10 0.08 -0.04 3.06 2.99 1r1nA1 TYR 196 HB3 -0.10 0.02 -0.01 -0.04 2.98 2.85 1r1nA1 TYR 196 HD2 -0.24 0.03 0.07 -0.04 7.15 6.97 1r1nA1 TYR 196 HE2 -0.01 0.02 0.05 -0.04 6.85 6.87 1r1nA1 TRP 197 H 0.36 0.24 -0.45 -0.55 7.97 7.57 1r1nA1 TRP 197 HA 0.16 0.12 0.58 -0.75 4.62 4.72 1r1nA1 TRP 197 HB2 0.06 -0.04 -0.07 -0.04 3.23 3.14 1r1nA1 TRP 197 HB3 0.14 0.11 0.03 -0.04 3.23 3.46 1r1nA1 TRP 197 HD1 0.06 -0.02 -0.13 -0.04 7.22 7.08 1r1nA1 TRP 197 HE1 0.07 0.07 -0.27 -0.04 10.20 10.03 1r1nA1 TRP 197 HE3 -0.10 0.02 -0.24 -0.04 7.59 7.22 1r1nA1 TRP 197 HZ2 -0.03 0.33 0.02 -0.04 7.44 7.72 1r1nA1 TRP 197 HZ3 -0.48 0.03 -0.02 -0.04 7.13 6.62 1r1nA1 TRP 197 HH2 -0.09 0.06 0.02 -0.04 7.19 7.14 1r1nA1 HIS 198 H 0.63 0.43 0.06 -0.55 8.41 8.99 1r1nA1 HIS 198 HA 0.13 0.06 0.42 -0.75 4.63 4.49 1r1nA1 HIS 198 HB2 0.13 0.04 0.19 -0.04 3.26 3.58 1r1nA1 HIS 198 HB3 0.32 0.03 -0.05 -0.04 3.20 3.46 1r1nA1 HIS 198 HD2 0.51 0.11 0.10 -0.04 6.97 7.65 1r1nA1 HIS 198 HE1 0.23 0.16 -0.26 -0.04 7.75 7.84 1r1nA1 ALA 199 H 0.21 0.31 -0.30 -0.55 8.40 8.07 1r1nA1 ALA 199 HA 0.21 0.11 0.39 -0.75 4.34 4.29 1r1nA1 ALA 199 HB3 0.17 0.02 0.04 -0.04 1.41 1.60 1r1nA1 PHE 200 H 0.01 0.28 -0.50 -0.55 8.34 7.59 1r1nA1 PHE 200 HA -0.11 0.09 0.59 -0.75 4.62 4.43 1r1nA1 PHE 200 HB2 -0.12 0.02 0.12 -0.04 3.15 3.14 1r1nA1 PHE 200 HB3 -0.47 0.13 0.18 -0.04 3.06 2.86 1r1nA1 PHE 200 HD2 -0.21 -0.00 -0.02 -0.04 7.28 7.00 1r1nA1 PHE 200 HE2 -0.05 0.00 -0.03 -0.04 7.38 7.26 1r1nA1 PHE 200 HZ -0.04 0.07 -0.03 -0.04 7.32 7.27 1r1nA1 ALA 201 H -0.69 0.47 0.01 -0.55 8.40 7.65 1r1nA1 ALA 201 HA -0.65 0.05 0.37 -0.75 4.34 3.36 1r1nA1 ALA 201 HB3 -0.95 0.02 0.09 -0.04 1.41 0.52 1r1nA1 ARG 202 H -0.19 0.44 -0.17 -0.55 8.46 7.99 1r1nA1 ARG 202 HA -0.14 0.02 0.40 -0.75 4.34 3.86 1r1nA1 ARG 202 HB2 -0.05 -0.00 0.06 -0.04 1.90 1.87 1r1nA1 ARG 202 HB3 0.02 -0.01 0.06 -0.04 1.80 1.84 1r1nA1 ARG 202 HG2 -0.05 0.04 -0.37 -0.04 1.67 1.24 1r1nA1 ARG 202 HG3 -0.11 -0.01 -0.02 -0.04 1.67 1.49 1r1nA1 ARG 202 HD2 0.06 -0.04 -0.07 -0.04 3.22 3.14 1r1nA1 ARG 202 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.07 1r1nA1 GLU 203 H -0.12 0.19 -0.39 -0.55 8.60 7.74 1r1nA1 GLU 203 HA -0.06 0.03 0.38 -0.75 4.29 3.89 1r1nA1 GLU 203 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 1r1nA1 GLU 203 HB3 -0.10 0.05 0.18 -0.04 1.99 2.07 1r1nA1 GLU 203 HG2 -0.05 0.04 -0.20 -0.04 2.34 2.09 1r1nA1 GLU 203 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.28 1r1nA1 LYS 204 H -0.35 0.42 -0.13 -0.55 8.42 7.81 1r1nA1 LYS 204 HA -0.18 0.05 0.50 -0.75 4.32 3.93 1r1nA1 LYS 204 HB2 -0.53 -0.08 0.04 -0.04 1.87 1.25 1r1nA1 LYS 204 HB3 -0.32 0.00 -0.06 -0.04 1.79 1.38 1r1nA1 LYS 204 HG2 -0.75 0.18 0.11 -0.04 1.46 0.95 1r1nA1 LYS 204 HG3 -1.03 -0.06 -0.04 -0.04 1.46 0.29 1r1nA1 LYS 204 HD2 -0.15 0.01 -0.02 -0.04 1.69 1.50 1r1nA1 LYS 204 HD3 -0.16 0.03 -0.09 -0.04 1.68 1.42 1r1nA1 LYS 204 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1r1nA1 LYS 204 HE3 0.24 -0.03 -0.01 -0.04 2.99 3.14 1r1nA1 GLY 205 H -0.29 0.33 -0.07 -0.55 8.43 7.84 1r1nA1 GLY 205 HA2 -0.14 0.03 0.38 -0.51 4.01 3.77 1r1nA1 GLY 205 HA3 -0.13 0.15 0.78 -0.51 4.01 4.30 1r1nA1 VAL 206 H -0.14 0.21 0.13 -0.55 8.24 7.90 1r1nA1 VAL 206 HA -0.16 0.01 0.39 -0.75 4.13 3.62 1r1nA1 VAL 206 HB -0.06 -0.01 0.13 -0.04 2.12 2.14 1r1nA1 VAL 206 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1r1nA1 VAL 206 HG23 0.10 0.02 0.05 -0.04 0.95 1.07 1r1nA1 GLN 207 H -0.08 0.05 -0.38 -0.55 8.47 7.52 1r1nA1 GLN 207 HA -0.05 0.12 0.45 -0.75 4.36 4.12 1r1nA1 GLN 207 HB2 -0.06 0.02 -0.03 -0.04 2.15 2.04 1r1nA1 GLN 207 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 1r1nA1 GLN 207 HG2 -0.04 -0.08 0.01 -0.04 2.40 2.26 1r1nA1 GLN 207 HG3 -0.03 0.01 0.01 -0.04 2.39 2.34 1r1nA1 GLN 207 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1r1nA1 GLN 207 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1r1nA1 ASN 208 H -0.14 0.85 -0.18 -0.55 8.53 8.51 1r1nA1 ASN 208 HA -0.16 0.14 0.74 -0.75 4.76 4.72 1r1nA1 ASN 208 HB2 -0.17 0.08 -0.08 -0.04 2.88 2.67 1r1nA1 ASN 208 HB3 -0.12 -0.06 0.09 -0.04 2.79 2.65 1r1nA1 ASN 208 HD21 -0.06 -0.04 -0.10 -0.04 7.03 6.79 1r1nA1 ASN 208 HD22 -0.08 0.08 -0.08 -0.04 7.74 7.62 1r1nA1 VAL 209 H -0.17 0.38 -0.29 -0.55 8.24 7.61 1r1nA1 VAL 209 HA -0.11 0.05 0.79 -0.75 4.13 4.11 1r1nA1 VAL 209 HB -0.07 0.15 0.17 -0.04 2.12 2.33 1r1nA1 VAL 209 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.94 1r1nA1 VAL 209 HG23 -0.47 0.01 -0.20 -0.04 0.95 0.24 1r1nA1 HIS 210 H 0.10 0.11 0.18 -0.55 8.41 8.25 1r1nA1 HIS 210 HA 0.05 0.20 0.69 -0.75 4.63 4.81 1r1nA1 HIS 210 HB2 0.07 0.05 0.14 -0.04 3.26 3.47 1r1nA1 HIS 210 HB3 0.04 -0.12 0.07 -0.04 3.20 3.15 1r1nA1 HIS 210 HD2 0.04 0.07 0.04 -0.04 6.97 7.08 1r1nA1 HIS 210 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 1r1nA1 THR 211 H 0.27 -0.06 0.03 -0.55 8.28 7.97 1r1nA1 THR 211 HA 0.02 0.34 0.68 -0.75 4.39 4.67 1r1nA1 THR 211 HB 0.19 -0.05 -0.03 -0.04 4.32 4.39 1r1nA1 THR 211 HG23 0.15 0.02 -0.19 -0.04 1.22 1.17 1r1nA1 ARG 212 H -0.41 0.42 0.39 -0.55 8.46 8.31 1r1nA1 ARG 212 HA -0.55 0.11 0.74 -0.75 4.34 3.88 1r1nA1 ARG 212 HB2 -0.78 0.01 -0.00 -0.04 1.90 1.09 1r1nA1 ARG 212 HB3 -0.34 0.05 0.00 -0.04 1.80 1.47 1r1nA1 ARG 212 HG2 -0.07 0.16 -0.36 -0.04 1.67 1.35 1r1nA1 ARG 212 HG3 -0.09 -0.02 -0.04 -0.04 1.67 1.48 1r1nA1 ARG 212 HD2 -0.13 -0.07 0.09 -0.04 3.22 3.07 1r1nA1 ARG 212 HD3 -0.09 0.02 0.22 -0.04 3.22 3.32 1r1nA1 LEU 213 H -0.70 0.16 0.15 -0.55 8.37 7.43 1r1nA1 LEU 213 HA -0.33 0.18 0.81 -0.75 4.35 4.26 1r1nA1 LEU 213 HB2 -0.24 0.04 0.04 -0.04 1.64 1.44 1r1nA1 LEU 213 HB3 -0.45 -0.01 -0.06 -0.04 1.64 1.08 1r1nA1 LEU 213 HG -1.70 0.02 -0.08 -0.04 1.64 -0.16 1r1nA1 LEU 213 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.97 1r1nA1 LEU 213 HD23 -0.48 -0.01 -0.28 -0.04 0.89 0.08 1r1nA1 ASN 214 H -0.22 0.26 0.30 -0.55 8.53 8.32 1r1nA1 ASN 214 HA 0.10 0.16 0.88 -0.75 4.76 5.15 1r1nA1 ASN 214 HB2 -0.02 0.04 -0.06 -0.04 2.88 2.79 1r1nA1 ASN 214 HB3 -0.04 0.16 0.14 -0.04 2.79 3.00 1r1nA1 ASN 214 HD21 -0.02 0.09 -0.16 -0.04 7.03 6.90 1r1nA1 ASN 214 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 1r1nA1 PHE 215 H 0.25 0.28 0.11 -0.55 8.34 8.43 1r1nA1 PHE 215 HA -0.04 0.13 0.93 -0.75 4.62 4.89 1r1nA1 PHE 215 HB2 -0.02 0.05 0.08 -0.04 3.15 3.22 1r1nA1 PHE 215 HB3 -0.04 0.02 0.02 -0.04 3.06 3.02 1r1nA1 PHE 215 HD2 -0.01 0.03 -0.08 -0.04 7.28 7.18 1r1nA1 PHE 215 HE2 0.07 -0.02 -0.10 -0.04 7.38 7.29 1r1nA1 PHE 215 HZ 0.20 -0.03 -0.06 -0.04 7.32 7.39 1r1nA1 VAL 216 H -0.01 0.13 0.03 -0.55 8.24 7.84 1r1nA1 VAL 216 HA -0.08 0.18 0.47 -0.75 4.13 3.95 1r1nA1 VAL 216 HB -0.06 0.15 -0.11 -0.04 2.12 2.05 1r1nA1 VAL 216 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 1r1nA1 VAL 216 HG23 -0.04 -0.02 -0.21 -0.04 0.95 0.64 1r1nA1 ARG 217 H -0.01 -0.05 -0.05 -0.55 8.46 7.80 1r1nA1 ARG 217 HA -0.01 0.41 0.37 -0.75 4.34 4.36 1r1nA1 ARG 217 HB2 -0.30 0.16 0.02 -0.04 1.90 1.74 1r1nA1 ARG 217 HB3 0.02 -0.07 0.12 -0.04 1.80 1.83 1r1nA1 ARG 217 HG2 0.00 0.05 -0.02 -0.04 1.67 1.66 1r1nA1 ARG 217 HG3 -0.02 -0.06 -0.59 -0.04 1.67 0.96 1r1nA1 ARG 217 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1r1nA1 ARG 217 HD3 0.00 0.15 -0.02 -0.04 3.22 3.31 1r1nA1 HIS 218 H 0.18 0.14 0.18 -0.55 8.41 8.37 1r1nA1 HIS 218 HA -0.00 0.00 0.36 -0.75 4.63 4.24 1r1nA1 HIS 218 HB2 -0.00 0.16 0.05 -0.04 3.26 3.43 1r1nA1 HIS 218 HB3 -0.00 -0.05 0.19 -0.04 3.20 3.30 1r1nA1 HIS 218 HD2 0.01 -0.01 0.03 -0.04 6.97 6.95 1r1nA1 HIS 218 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 1r1nA1 ARG 219 H 0.05 0.35 -0.09 -0.55 8.46 8.23 1r1nA1 ARG 219 HA 0.01 0.15 0.18 -0.75 4.34 3.93 1r1nA1 ARG 219 HB2 0.02 0.11 -0.00 -0.04 1.90 1.98 1r1nA1 ARG 219 HB3 0.01 -0.11 0.15 -0.04 1.80 1.81 1r1nA1 ARG 219 HG2 0.03 -0.10 -0.25 -0.04 1.67 1.31 1r1nA1 ARG 219 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 1r1nA1 ARG 219 HD2 0.01 -0.05 -0.12 -0.04 3.22 3.02 1r1nA1 ARG 219 HD3 0.02 0.49 -0.17 -0.04 3.22 3.52 1r1nA1 ASP 220 H 0.02 0.30 -0.62 -0.55 8.40 7.54 1r1nA1 ASP 220 HA -0.02 0.15 0.49 -0.75 4.63 4.51 1r1nA1 ASP 220 HB2 0.01 0.36 0.08 -0.04 2.71 3.11 1r1nA1 ASP 220 HB3 -0.03 -0.15 -0.01 -0.04 2.70 2.46 1r1nA1 PRO 221 HA -0.11 0.19 0.47 -0.51 4.44 4.47 1r1nA1 PRO 221 HB2 -0.29 -0.06 -0.01 -0.04 2.28 1.88 1r1nA1 PRO 221 HB3 -0.22 0.04 0.02 -0.04 2.02 1.82 1r1nA1 PRO 221 HG2 -0.16 0.02 0.05 -0.04 2.03 1.89 1r1nA1 PRO 221 HG3 -0.11 0.17 0.01 -0.04 2.03 2.07 1r1nA1 PRO 221 HD2 -0.11 -0.07 0.23 -0.04 3.68 3.69 1r1nA1 PRO 221 HD3 -0.06 0.30 0.24 -0.04 3.65 4.08 1r1nA1 GLY 222 H -0.09 0.09 -0.25 -0.55 8.43 7.63 1r1nA1 GLY 222 HA2 -0.11 0.14 0.50 -0.51 4.01 4.03 1r1nA1 GLY 222 HA3 -0.06 -0.06 0.27 -0.51 4.01 3.65 1r1nA1 ALA 223 H -0.06 0.36 -0.63 -0.55 8.40 7.53 1r1nA1 ALA 223 HA -0.02 0.16 0.72 -0.75 4.34 4.45 1r1nA1 ALA 223 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.39 1r1nA1 LEU 224 H -0.06 0.18 -0.53 -0.55 8.37 7.42 1r1nA1 LEU 224 HA -0.04 0.10 0.37 -0.75 4.35 4.02 1r1nA1 LEU 224 HB2 -0.07 0.12 0.07 -0.04 1.64 1.71 1r1nA1 LEU 224 HB3 -0.06 -0.05 0.08 -0.04 1.64 1.57 1r1nA1 LEU 224 HG -0.04 -0.09 -0.41 -0.04 1.64 1.05 1r1nA1 LEU 224 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 1r1nA1 LEU 224 HD23 -0.05 -0.03 -0.23 -0.04 0.89 0.55 1r1nA1 VAL 225 H -0.06 0.27 0.20 -0.55 8.24 8.10 1r1nA1 VAL 225 HA -0.17 0.13 0.97 -0.75 4.13 4.31 1r1nA1 VAL 225 HB -0.21 0.06 0.10 -0.04 2.12 2.03 1r1nA1 VAL 225 HG13 -0.68 -0.03 -0.37 -0.04 0.97 -0.16 1r1nA1 VAL 225 HG23 -0.19 0.04 -0.11 -0.04 0.95 0.66 1r1nA1 THR 226 H -0.19 0.56 0.32 -0.55 8.28 8.43 1r1nA1 THR 226 HA -0.11 0.12 0.82 -0.75 4.39 4.47 1r1nA1 THR 226 HB -0.05 -0.02 0.10 -0.04 4.32 4.31 1r1nA1 THR 226 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.12 1r1nA1 TYR 227 H 0.13 0.08 0.25 -0.55 8.29 8.20 1r1nA1 TYR 227 HA -0.04 0.30 1.14 -0.75 4.56 5.21 1r1nA1 TYR 227 HB2 -0.02 -0.13 0.08 -0.04 3.06 2.94 1r1nA1 TYR 227 HB3 -0.00 0.10 0.12 -0.04 2.98 3.16 1r1nA1 TYR 227 HD2 0.00 -0.04 -0.00 -0.04 7.15 7.07 1r1nA1 TYR 227 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 1r1nA1 SER 228 H 0.05 0.61 0.40 -0.55 8.46 8.98 1r1nA1 SER 228 HA -0.11 0.12 0.62 -0.75 4.49 4.36 1r1nA1 SER 228 HB2 -0.08 -0.10 0.07 -0.04 3.95 3.80 1r1nA1 SER 228 HB3 -0.20 0.15 0.15 -0.04 3.93 3.98 1r1nA1 GLY 229 H -0.15 0.52 0.20 -0.55 8.43 8.45 1r1nA1 GLY 229 HA2 0.06 0.16 0.73 -0.51 4.01 4.45 1r1nA1 GLY 229 HA3 -0.01 -0.00 0.23 -0.51 4.01 3.71 1r1nA1 ALA 230 H 0.13 0.48 0.31 -0.55 8.40 8.78 1r1nA1 ALA 230 HA 0.06 0.28 0.96 -0.75 4.34 4.89 1r1nA1 ALA 230 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 1r1nA1 ALA 231 H 0.16 0.39 0.35 -0.55 8.40 8.76 1r1nA1 ALA 231 HA 0.18 0.15 0.74 -0.75 4.34 4.65 1r1nA1 ALA 231 HB3 0.27 0.03 0.06 -0.04 1.41 1.73 1r1nA1 VAL 232 H 0.12 0.35 0.23 -0.55 8.24 8.39 1r1nA1 VAL 232 HA 0.09 0.21 1.00 -0.75 4.13 4.68 1r1nA1 VAL 232 HB 0.07 0.05 0.04 -0.04 2.12 2.23 1r1nA1 VAL 232 HG13 0.04 0.11 0.07 -0.04 0.97 1.15 1r1nA1 VAL 232 HG23 0.08 -0.02 -0.23 -0.04 0.95 0.74 1r1nA1 LEU 233 H 0.03 0.36 0.14 -0.55 8.37 8.34 1r1nA1 LEU 233 HA 0.02 0.24 0.98 -0.75 4.35 4.83 1r1nA1 LEU 233 HB2 -0.04 0.10 0.03 -0.04 1.64 1.69 1r1nA1 LEU 233 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 1r1nA1 LEU 233 HG -0.05 0.00 -0.23 -0.04 1.64 1.33 1r1nA1 LEU 233 HD13 0.00 -0.08 -0.55 -0.04 0.93 0.27 1r1nA1 LEU 233 HD23 -0.19 0.08 -0.15 -0.04 0.89 0.59 1r1nA1 LYS 234 H 0.01 0.94 0.30 -0.55 8.42 9.12 1r1nA1 LYS 234 HA 0.01 0.03 0.41 -0.75 4.32 4.02 1r1nA1 LYS 234 HB2 0.00 0.07 0.00 -0.04 1.87 1.91 1r1nA1 LYS 234 HB3 0.00 0.00 0.03 -0.04 1.79 1.78 1r1nA1 LYS 234 HG2 0.01 -0.05 -0.14 -0.04 1.46 1.24 1r1nA1 LYS 234 HG3 0.02 -0.05 -0.71 -0.04 1.46 0.68 1r1nA1 LYS 234 HD2 0.01 0.07 -0.29 -0.04 1.69 1.44 1r1nA1 LYS 234 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 1r1nA1 LYS 234 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 1r1nA1 LYS 234 HE3 0.02 0.31 -0.13 -0.04 2.99 3.15 1r1nA1 SER 235 H -0.02 0.01 -0.39 -0.55 8.46 7.52 1r1nA1 SER 235 HA -0.01 0.16 0.68 -0.75 4.49 4.57 1r1nA1 SER 235 HB2 -0.02 0.17 0.17 -0.04 3.95 4.22 1r1nA1 SER 235 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.89 1r1nA1 SER 236 H -0.01 0.34 -0.36 -0.55 8.46 7.89 1r1nA1 SER 236 HA -0.01 0.13 0.46 -0.75 4.49 4.31 1r1nA1 SER 236 HB2 -0.00 0.06 0.26 -0.04 3.95 4.23 1r1nA1 SER 236 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 1r1nA1 GLN 237 H -0.00 0.15 0.22 -0.55 8.47 8.30 1r1nA1 GLN 237 HA 0.00 0.23 0.84 -0.75 4.36 4.67 1r1nA1 GLN 237 HB2 0.00 -0.00 0.08 -0.04 2.15 2.19 1r1nA1 GLN 237 HB3 0.00 -0.01 0.17 -0.04 2.02 2.14 1r1nA1 GLN 237 HG2 -0.00 0.13 -0.14 -0.04 2.40 2.35 1r1nA1 GLN 237 HG3 -0.00 0.07 0.06 -0.04 2.39 2.47 1r1nA1 GLN 237 HE21 0.00 -0.05 0.02 -0.04 6.97 6.89 1r1nA1 GLN 237 HE22 -0.00 0.08 0.01 -0.04 7.69 7.73 1r1nA1 ASN 238 H 0.01 0.05 -0.03 -0.55 8.53 8.01 1r1nA1 ASN 238 HA 0.02 0.23 0.82 -0.75 4.76 5.07 1r1nA1 ASN 238 HB2 0.01 -0.07 0.12 -0.04 2.88 2.90 1r1nA1 ASN 238 HB3 0.02 0.03 0.12 -0.04 2.79 2.91 1r1nA1 ASN 238 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 1r1nA1 ASN 238 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1r1nA1 LYS 239 H 0.02 0.34 -0.35 -0.55 8.42 7.87 1r1nA1 LYS 239 HA 0.03 0.05 0.38 -0.75 4.32 4.02 1r1nA1 LYS 239 HB2 0.02 0.04 0.00 -0.04 1.87 1.89 1r1nA1 LYS 239 HB3 0.03 0.02 -0.06 -0.04 1.79 1.74 1r1nA1 LYS 239 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1r1nA1 LYS 239 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 1r1nA1 LYS 239 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 1r1nA1 LYS 239 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 1r1nA1 LYS 239 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1r1nA1 LYS 239 HE3 0.01 0.49 0.08 -0.04 2.99 3.53 1r1nA1 ASP 240 H 0.03 0.14 -0.35 -0.55 8.40 7.67 1r1nA1 ASP 240 HA 0.04 0.09 0.37 -0.75 4.63 4.38 1r1nA1 ASP 240 HB2 0.03 0.05 -0.00 -0.04 2.71 2.76 1r1nA1 ASP 240 HB3 0.03 0.05 0.07 -0.04 2.70 2.80 1r1nA1 GLU 241 H 0.05 0.22 -0.18 -0.55 8.60 8.15 1r1nA1 GLU 241 HA 0.13 0.10 0.69 -0.75 4.29 4.46 1r1nA1 GLU 241 HB2 0.18 -0.01 0.02 -0.04 2.09 2.24 1r1nA1 GLU 241 HB3 0.10 0.04 -0.02 -0.04 1.99 2.06 1r1nA1 GLU 241 HG2 0.05 -0.12 0.04 -0.04 2.34 2.26 1r1nA1 GLU 241 HG3 0.06 0.03 -0.17 -0.04 2.34 2.22 1r1nA1 ALA 242 H 0.06 0.33 -0.26 -0.55 8.40 7.98 1r1nA1 ALA 242 HA 0.04 0.04 0.45 -0.75 4.34 4.11 1r1nA1 ALA 242 HB3 0.04 0.03 0.02 -0.04 1.41 1.47 1r1nA1 LYS 243 H 0.07 0.58 -0.09 -0.55 8.42 8.42 1r1nA1 LYS 243 HA 0.07 0.01 0.36 -0.75 4.32 4.01 1r1nA1 LYS 243 HB2 0.06 0.17 0.16 -0.04 1.87 2.21 1r1nA1 LYS 243 HB3 0.05 -0.06 -0.01 -0.04 1.79 1.74 1r1nA1 LYS 243 HG2 0.05 -0.05 0.01 -0.04 1.46 1.43 1r1nA1 LYS 243 HG3 0.05 0.22 0.11 -0.04 1.46 1.80 1r1nA1 LYS 243 HD2 0.04 0.01 0.02 -0.04 1.69 1.71 1r1nA1 LYS 243 HD3 0.03 -0.07 0.03 -0.04 1.68 1.64 1r1nA1 LYS 243 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1r1nA1 LYS 243 HE3 0.03 0.11 -0.03 -0.04 2.99 3.06 1r1nA1 LYS 244 H 0.11 0.33 -0.21 -0.55 8.42 8.09 1r1nA1 LYS 244 HA 0.14 0.01 0.30 -0.75 4.32 4.01 1r1nA1 LYS 244 HB2 0.25 0.09 0.05 -0.04 1.87 2.21 1r1nA1 LYS 244 HB3 0.29 0.01 -0.03 -0.04 1.79 2.02 1r1nA1 LYS 244 HG2 0.11 -0.04 0.04 -0.04 1.46 1.53 1r1nA1 LYS 244 HG3 0.10 0.29 0.18 -0.04 1.46 1.99 1r1nA1 LYS 244 HD2 0.11 -0.05 -0.05 -0.04 1.69 1.66 1r1nA1 LYS 244 HD3 0.11 0.01 -0.03 -0.04 1.68 1.73 1r1nA1 LYS 244 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 1r1nA1 LYS 244 HE3 0.06 0.01 -0.07 -0.04 2.99 2.95 1r1nA1 PHE 245 H 0.15 0.33 -0.74 -0.55 8.34 7.53 1r1nA1 PHE 245 HA -0.59 0.06 0.46 -0.75 4.62 3.79 1r1nA1 PHE 245 HB2 -0.54 0.12 0.07 -0.04 3.15 2.75 1r1nA1 PHE 245 HB3 -0.22 0.17 0.10 -0.04 3.06 3.07 1r1nA1 PHE 245 HD2 -1.11 0.02 -0.09 -0.04 7.28 6.06 1r1nA1 PHE 245 HE2 -0.33 -0.01 -0.16 -0.04 7.38 6.84 1r1nA1 PHE 245 HZ -0.33 -0.03 -0.13 -0.04 7.32 6.78 1r1nA1 VAL 246 H 0.04 0.52 -0.03 -0.55 8.24 8.21 1r1nA1 VAL 246 HA -0.24 -0.01 0.35 -0.75 4.13 3.48 1r1nA1 VAL 246 HB 0.03 0.11 0.05 -0.04 2.12 2.27 1r1nA1 VAL 246 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1r1nA1 VAL 246 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 1r1nA1 ALA 247 H 0.03 0.63 -0.29 -0.55 8.40 8.23 1r1nA1 ALA 247 HA 0.02 0.01 0.35 -0.75 4.34 3.96 1r1nA1 ALA 247 HB3 0.07 0.02 -0.01 -0.04 1.41 1.46 1r1nA1 PHE 248 H 0.12 0.42 -0.33 -0.55 8.34 8.00 1r1nA1 PHE 248 HA 0.02 -0.03 0.46 -0.75 4.62 4.31 1r1nA1 PHE 248 HB2 0.20 0.12 0.16 -0.04 3.15 3.59 1r1nA1 PHE 248 HB3 -0.20 0.15 0.18 -0.04 3.06 3.16 1r1nA1 PHE 248 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 1r1nA1 PHE 248 HE2 0.07 0.02 -0.06 -0.04 7.38 7.37 1r1nA1 PHE 248 HZ 0.08 0.02 -0.30 -0.04 7.32 7.08 1r1nA1 LEU 249 H -0.19 0.56 -0.14 -0.55 8.37 8.05 1r1nA1 LEU 249 HA -0.19 -0.04 0.24 -0.75 4.35 3.61 1r1nA1 LEU 249 HB2 -0.23 0.20 0.12 -0.04 1.64 1.69 1r1nA1 LEU 249 HB3 -0.16 -0.06 -0.11 -0.04 1.64 1.27 1r1nA1 LEU 249 HG -1.05 0.21 -0.02 -0.04 1.64 0.74 1r1nA1 LEU 249 HD13 -0.56 -0.05 -0.14 -0.04 0.93 0.14 1r1nA1 LEU 249 HD23 -0.56 -0.03 -0.07 -0.04 0.89 0.19 1r1nA1 ALA 250 H -0.08 0.31 -0.44 -0.55 8.40 7.65 1r1nA1 ALA 250 HA -0.03 0.09 0.56 -0.75 4.34 4.20 1r1nA1 ALA 250 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 1r1nA1 GLY 251 H -0.11 0.27 -0.28 -0.55 8.43 7.77 1r1nA1 GLY 251 HA2 -0.05 0.03 0.48 -0.51 4.01 3.96 1r1nA1 GLY 251 HA3 -0.11 -0.01 0.37 -0.51 4.01 3.75 1r1nA1 LYS 252 H -0.04 0.15 0.17 -0.55 8.42 8.14 1r1nA1 LYS 252 HA -0.03 0.10 0.29 -0.75 4.32 3.93 1r1nA1 LYS 252 HB2 0.01 0.04 0.13 -0.04 1.87 2.00 1r1nA1 LYS 252 HB3 -0.04 -0.06 0.12 -0.04 1.79 1.77 1r1nA1 LYS 252 HG2 -0.01 -0.04 -0.22 -0.04 1.46 1.15 1r1nA1 LYS 252 HG3 0.03 0.03 -0.15 -0.04 1.46 1.33 1r1nA1 LYS 252 HD2 0.03 0.19 0.06 -0.04 1.69 1.93 1r1nA1 LYS 252 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1r1nA1 LYS 252 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1r1nA1 LYS 252 HE3 -0.02 0.01 0.01 -0.04 2.99 2.96 1r1nA1 GLU 253 H -0.15 0.10 -0.11 -0.55 8.60 7.90 1r1nA1 GLU 253 HA -0.09 0.09 0.38 -0.75 4.29 3.91 1r1nA1 GLU 253 HB2 -0.05 0.02 0.08 -0.04 2.09 2.10 1r1nA1 GLU 253 HB3 -0.28 -0.00 0.03 -0.04 1.99 1.70 1r1nA1 GLU 253 HG2 0.05 -0.01 -0.26 -0.04 2.34 2.08 1r1nA1 GLU 253 HG3 0.04 0.01 0.01 -0.04 2.34 2.35 1r1nA1 GLY 254 H -0.70 0.20 -0.27 -0.55 8.43 7.11 1r1nA1 GLY 254 HA2 -0.59 -0.06 0.34 -0.51 4.01 3.18 1r1nA1 GLY 254 HA3 -0.73 0.34 0.13 -0.51 4.01 3.24 1r1nA1 GLN 255 H -0.18 0.55 -0.28 -0.55 8.47 8.01 1r1nA1 GLN 255 HA -0.04 -0.00 0.45 -0.75 4.36 4.02 1r1nA1 GLN 255 HB2 -0.05 0.13 0.08 -0.04 2.15 2.27 1r1nA1 GLN 255 HB3 -0.02 -0.11 0.01 -0.04 2.02 1.87 1r1nA1 GLN 255 HG2 -0.08 0.27 -0.24 -0.04 2.40 2.30 1r1nA1 GLN 255 HG3 -0.03 -0.06 -0.15 -0.04 2.39 2.11 1r1nA1 GLN 255 HE21 0.01 -0.05 0.06 -0.04 6.97 6.95 1r1nA1 GLN 255 HE22 -0.04 0.70 0.20 -0.04 7.69 8.50 1r1nA1 ARG 256 H -0.07 0.47 -0.27 -0.55 8.46 8.03 1r1nA1 ARG 256 HA 0.01 0.04 0.43 -0.75 4.34 4.06 1r1nA1 ARG 256 HB2 -0.02 0.13 0.15 -0.04 1.90 2.12 1r1nA1 ARG 256 HB3 0.01 -0.04 0.01 -0.04 1.80 1.73 1r1nA1 ARG 256 HG2 0.00 -0.03 0.01 -0.04 1.67 1.60 1r1nA1 ARG 256 HG3 -0.02 0.22 0.01 -0.04 1.67 1.83 1r1nA1 ARG 256 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.01 1r1nA1 ARG 256 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1r1nA1 ALA 257 H -0.01 0.39 -0.26 -0.55 8.40 7.97 1r1nA1 ALA 257 HA 0.07 0.06 0.41 -0.75 4.34 4.12 1r1nA1 ALA 257 HB3 0.13 0.02 -0.03 -0.04 1.41 1.50 1r1nA1 LEU 258 H 0.03 0.50 -0.10 -0.55 8.37 8.26 1r1nA1 LEU 258 HA 0.06 -0.00 0.45 -0.75 4.35 4.10 1r1nA1 LEU 258 HB2 0.07 -0.03 0.10 -0.04 1.64 1.74 1r1nA1 LEU 258 HB3 0.03 0.20 0.16 -0.04 1.64 1.99 1r1nA1 LEU 258 HG 0.00 0.04 -0.46 -0.04 1.64 1.18 1r1nA1 LEU 258 HD13 0.02 -0.06 -0.01 -0.04 0.93 0.85 1r1nA1 LEU 258 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1r1nA1 THR 259 H 0.04 0.59 -0.15 -0.55 8.28 8.20 1r1nA1 THR 259 HA 0.06 0.22 0.57 -0.75 4.39 4.49 1r1nA1 THR 259 HB 0.09 -0.19 0.22 -0.04 4.32 4.39 1r1nA1 THR 259 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 1r1nA1 ALA 260 H 0.09 0.31 -0.79 -0.55 8.40 7.47 1r1nA1 ALA 260 HA 0.07 0.05 0.65 -0.75 4.34 4.35 1r1nA1 ALA 260 HB3 0.05 0.07 0.12 -0.04 1.41 1.61 1r1nA1 VAL 261 H 0.15 0.25 -0.07 -0.55 8.24 8.01 1r1nA1 VAL 261 HA 0.20 0.22 0.91 -0.75 4.13 4.71 1r1nA1 VAL 261 HB 0.06 -0.10 0.00 -0.04 2.12 2.04 1r1nA1 VAL 261 HG13 0.05 0.03 -0.15 -0.04 0.97 0.87 1r1nA1 VAL 261 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 1r1nA1 ARG 262 H 0.09 0.74 0.35 -0.55 8.46 9.10 1r1nA1 ARG 262 HA -0.13 0.12 0.95 -0.75 4.34 4.52 1r1nA1 ARG 262 HB2 -0.03 0.13 0.12 -0.04 1.90 2.08 1r1nA1 ARG 262 HB3 -0.11 -0.08 -0.07 -0.04 1.80 1.50 1r1nA1 ARG 262 HG2 -0.09 -0.07 0.00 -0.04 1.67 1.47 1r1nA1 ARG 262 HG3 -0.13 -0.07 0.04 -0.04 1.67 1.46 1r1nA1 ARG 262 HD2 -0.02 0.27 -0.23 -0.04 3.22 3.20 1r1nA1 ARG 262 HD3 -0.08 -0.12 -0.09 -0.04 3.22 2.90 1r1nA1 ALA 263 H -0.44 0.08 0.06 -0.55 8.40 7.56 1r1nA1 ALA 263 HA -1.03 0.26 0.56 -0.75 4.34 3.38 1r1nA1 ALA 263 HB3 -0.75 -0.01 0.10 -0.04 1.41 0.71 1r1nA1 GLU 264 H -0.22 0.20 -0.60 -0.55 8.60 7.44 1r1nA1 GLU 264 HA -0.02 0.10 0.90 -0.75 4.29 4.51 1r1nA1 GLU 264 HB2 -0.09 -0.02 -0.04 -0.04 2.09 1.90 1r1nA1 GLU 264 HB3 -0.04 0.05 -0.14 -0.04 1.99 1.82 1r1nA1 GLU 264 HG2 -0.10 0.02 -0.16 -0.04 2.34 2.06 1r1nA1 GLU 264 HG3 -0.19 -0.14 -0.17 -0.04 2.34 1.80 1r1nA1 TYR 265 H 0.44 0.22 0.28 -0.55 8.29 8.68 1r1nA1 TYR 265 HA -0.03 0.11 0.36 -0.75 4.56 4.25 1r1nA1 TYR 265 HB2 -0.03 -0.09 0.12 -0.04 3.06 3.02 1r1nA1 TYR 265 HB3 -0.02 0.06 0.03 -0.04 2.98 3.01 1r1nA1 TYR 265 HD2 -0.04 0.08 0.09 -0.04 7.15 7.24 1r1nA1 TYR 265 HE2 -0.04 -0.06 0.01 -0.04 6.85 6.72 1r1nA1 PRO 266 HA 0.04 0.05 0.65 -0.51 4.44 4.66 1r1nA1 PRO 266 HB2 0.02 0.20 0.07 -0.04 2.28 2.52 1r1nA1 PRO 266 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 1r1nA1 PRO 266 HG2 0.00 0.02 -0.05 -0.04 2.03 1.96 1r1nA1 PRO 266 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1r1nA1 PRO 266 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 1r1nA1 PRO 266 HD3 -0.07 0.07 0.20 -0.04 3.65 3.81 1r1nA1 LEU 267 H 0.05 0.39 0.31 -0.55 8.37 8.57 1r1nA1 LEU 267 HA 0.07 0.02 0.50 -0.75 4.35 4.19 1r1nA1 LEU 267 HB2 0.05 0.13 0.04 -0.04 1.64 1.82 1r1nA1 LEU 267 HB3 0.05 0.13 0.00 -0.04 1.64 1.79 1r1nA1 LEU 267 HG 0.11 0.01 -0.47 -0.04 1.64 1.25 1r1nA1 LEU 267 HD13 0.15 -0.00 -0.42 -0.04 0.93 0.61 1r1nA1 LEU 267 HD23 0.19 -0.01 -0.27 -0.04 0.89 0.76 1r1nA1 ASN 268 H 0.01 -0.01 -0.01 -0.55 8.53 7.98 1r1nA1 ASN 268 HA -0.01 0.38 0.64 -0.75 4.76 5.01 1r1nA1 ASN 268 HB2 0.00 0.14 0.09 -0.04 2.88 3.07 1r1nA1 ASN 268 HB3 0.00 -0.13 0.07 -0.04 2.79 2.69 1r1nA1 ASN 268 HD21 0.05 -0.25 0.09 -0.04 7.03 6.88 1r1nA1 ASN 268 HD22 -0.00 0.71 0.08 -0.04 7.74 8.49 1r1nA1 PRO 269 HA -0.08 0.14 0.54 -0.51 4.44 4.54 1r1nA1 PRO 269 HB2 -0.21 -0.03 0.08 -0.04 2.28 2.08 1r1nA1 PRO 269 HB3 -0.11 0.02 0.11 -0.04 2.02 2.00 1r1nA1 PRO 269 HG2 -0.72 -0.05 0.08 -0.04 2.03 1.30 1r1nA1 PRO 269 HG3 -0.20 0.05 0.11 -0.04 2.03 1.95 1r1nA1 PRO 269 HD2 -0.12 0.19 0.37 -0.04 3.68 4.08 1r1nA1 PRO 269 HD3 -0.08 0.39 0.31 -0.04 3.65 4.24 1r1nA1 HIS 270 H -0.14 0.12 -0.26 -0.55 8.41 7.58 1r1nA1 HIS 270 HA 0.00 0.16 0.59 -0.75 4.63 4.63 1r1nA1 HIS 270 HB2 -0.01 -0.04 0.04 -0.04 3.26 3.21 1r1nA1 HIS 270 HB3 -0.01 -0.01 0.17 -0.04 3.20 3.30 1r1nA1 HIS 270 HD2 -0.01 0.03 0.07 -0.04 6.97 7.01 1r1nA1 HIS 270 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 1r1nA1 VAL 271 H 0.01 0.29 -0.59 -0.55 8.24 7.39 1r1nA1 VAL 271 HA 0.03 0.14 0.92 -0.75 4.13 4.46 1r1nA1 VAL 271 HB 0.01 0.13 -0.01 -0.04 2.12 2.21 1r1nA1 VAL 271 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.60 1r1nA1 VAL 271 HG23 0.01 -0.04 -0.17 -0.04 0.95 0.72 1r1nA1 VAL 272 H 0.02 0.19 0.08 -0.55 8.24 7.98 1r1nA1 VAL 272 HA 0.01 0.16 0.91 -0.75 4.13 4.45 1r1nA1 VAL 272 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1r1nA1 VAL 272 HG13 0.01 0.06 -0.05 -0.04 0.97 0.95 1r1nA1 VAL 272 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 1r1nA1 SER 273 H 0.01 0.15 0.13 -0.55 8.46 8.20 1r1nA1 SER 273 HA 0.06 0.08 0.46 -0.75 4.49 4.34 1r1nA1 SER 273 HB2 -0.02 0.02 0.14 -0.04 3.95 4.04 1r1nA1 SER 273 HB3 0.02 0.17 0.20 -0.04 3.93 4.28 1r1nA1 THR 274 H 0.14 0.46 0.23 -0.55 8.28 8.56 1r1nA1 THR 274 HA -0.03 0.12 0.61 -0.75 4.39 4.32 1r1nA1 THR 274 HB -0.18 -0.06 0.16 -0.04 4.32 4.21 1r1nA1 THR 274 HG23 -0.01 0.00 0.05 -0.04 1.22 1.22 1r1nA1 PHE 275 H 0.26 0.01 -0.26 -0.55 8.34 7.80 1r1nA1 PHE 275 HA 0.12 0.16 0.73 -0.75 4.62 4.88 1r1nA1 PHE 275 HB2 -0.06 -0.01 -0.05 -0.04 3.15 2.99 1r1nA1 PHE 275 HB3 0.31 -0.04 -0.08 -0.04 3.06 3.21 1r1nA1 PHE 275 HD2 0.16 -0.00 -0.09 -0.04 7.28 7.31 1r1nA1 PHE 275 HE2 0.05 -0.02 -0.55 -0.04 7.38 6.82 1r1nA1 PHE 275 HZ 0.03 0.16 -0.40 -0.04 7.32 7.07 1r1nA1 ASN 276 H 0.31 0.12 0.02 -0.55 8.53 8.44 1r1nA1 ASN 276 HA 0.11 0.15 0.34 -0.75 4.76 4.60 1r1nA1 ASN 276 HB2 0.22 -0.06 0.17 -0.04 2.88 3.18 1r1nA1 ASN 276 HB3 0.13 0.02 0.10 -0.04 2.79 3.00 1r1nA1 ASN 276 HD21 0.06 0.03 0.01 -0.04 7.03 7.09 1r1nA1 ASN 276 HD22 0.12 -0.04 0.05 -0.04 7.74 7.83 1r1nA1 LEU 277 H 0.04 0.66 0.29 -0.55 8.37 8.81 1r1nA1 LEU 277 HA -0.10 0.08 0.90 -0.75 4.35 4.47 1r1nA1 LEU 277 HB2 -0.24 0.01 0.07 -0.04 1.64 1.45 1r1nA1 LEU 277 HB3 -0.83 0.07 -0.04 -0.04 1.64 0.80 1r1nA1 LEU 277 HG -0.19 -0.06 -0.31 -0.04 1.64 1.04 1r1nA1 LEU 277 HD13 -0.73 -0.01 -0.32 -0.04 0.93 -0.18 1r1nA1 LEU 277 HD23 -0.64 0.01 -0.18 -0.04 0.89 0.05 1r1nA1 GLU 278 H -0.00 0.07 0.09 -0.55 8.60 8.20 1r1nA1 GLU 278 HA 0.01 0.13 0.49 -0.75 4.29 4.17 1r1nA1 GLU 278 HB2 -0.01 0.05 0.07 -0.04 2.09 2.15 1r1nA1 GLU 278 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 1r1nA1 GLU 278 HG2 0.04 -0.11 0.04 -0.04 2.34 2.27 1r1nA1 GLU 278 HG3 -0.00 0.06 -0.24 -0.04 2.34 2.11 1r1nA1 PRO 279 HA 0.07 0.14 0.47 -0.51 4.44 4.62 1r1nA1 PRO 279 HB2 0.02 -0.12 0.10 -0.04 2.28 2.24 1r1nA1 PRO 279 HB3 0.02 0.10 0.13 -0.04 2.02 2.23 1r1nA1 PRO 279 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 1r1nA1 PRO 279 HG3 0.02 0.14 0.13 -0.04 2.03 2.28 1r1nA1 PRO 279 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1r1nA1 PRO 279 HD3 0.02 0.18 0.24 -0.04 3.65 4.04 1r1nA1 ILE 280 H 0.13 0.30 0.16 -0.55 8.25 8.30 1r1nA1 ILE 280 HA -0.00 0.03 0.28 -0.75 4.18 3.74 1r1nA1 ILE 280 HB 0.16 0.09 0.02 -0.04 1.89 2.12 1r1nA1 ILE 280 HG12 -0.01 -0.00 -0.16 -0.04 1.49 1.28 1r1nA1 ILE 280 HG13 -0.22 -0.09 0.01 -0.04 1.21 0.87 1r1nA1 ILE 280 HG23 0.06 0.02 -0.11 -0.04 0.93 0.86 1r1nA1 ILE 280 HD13 0.09 0.02 -0.18 -0.04 0.88 0.76 1r1nA1 ALA 281 H 0.02 0.12 -0.33 -0.55 8.40 7.66 1r1nA1 ALA 281 HA 0.01 0.11 0.41 -0.75 4.34 4.11 1r1nA1 ALA 281 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1r1nA1 LYS 282 H 0.00 0.58 -0.31 -0.55 8.42 8.14 1r1nA1 LYS 282 HA 0.00 0.08 0.47 -0.75 4.32 4.12 1r1nA1 LYS 282 HB2 -0.01 0.15 -0.00 -0.04 1.87 1.97 1r1nA1 LYS 282 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1r1nA1 LYS 282 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1r1nA1 LYS 282 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 1r1nA1 LYS 282 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1r1nA1 LYS 282 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1r1nA1 LYS 282 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1r1nA1 LYS 282 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 1r1nA1 LEU 283 H -0.07 0.39 -0.35 -0.55 8.37 7.79 1r1nA1 LEU 283 HA -0.07 0.03 0.36 -0.75 4.35 3.92 1r1nA1 LEU 283 HB2 -0.12 0.07 0.07 -0.04 1.64 1.62 1r1nA1 LEU 283 HB3 -0.09 -0.05 0.05 -0.04 1.64 1.50 1r1nA1 LEU 283 HG -0.26 0.10 0.00 -0.04 1.64 1.44 1r1nA1 LEU 283 HD13 -0.86 -0.01 -0.01 -0.04 0.93 0.01 1r1nA1 LEU 283 HD23 -0.25 -0.02 -0.05 -0.04 0.89 0.53 1r1nA1 GLU 284 H -0.01 0.31 -0.41 -0.55 8.60 7.94 1r1nA1 GLU 284 HA 0.01 0.13 0.25 -0.75 4.29 3.93 1r1nA1 GLU 284 HB2 0.04 0.11 0.05 -0.04 2.09 2.25 1r1nA1 GLU 284 HB3 0.05 -0.20 0.25 -0.04 1.99 2.06 1r1nA1 GLU 284 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 1r1nA1 GLU 284 HG3 0.03 0.24 -0.21 -0.04 2.34 2.36 1r1nA1 ALA 285 H -0.01 0.03 -0.22 -0.55 8.40 7.65 1r1nA1 ALA 285 HA -0.01 0.10 0.28 -0.75 4.34 3.95 1r1nA1 ALA 285 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.38 1r1nA1 PRO 286 HA 0.01 0.04 0.47 -0.51 4.44 4.44 1r1nA1 PRO 286 HB2 -0.01 0.05 -0.14 -0.04 2.28 2.14 1r1nA1 PRO 286 HB3 -0.01 0.28 -0.14 -0.04 2.02 2.10 1r1nA1 PRO 286 HG2 -0.02 -0.08 -0.11 -0.04 2.03 1.78 1r1nA1 PRO 286 HG3 -0.04 0.04 -0.14 -0.04 2.03 1.85 1r1nA1 PRO 286 HD2 -0.02 0.05 -0.28 -0.04 3.68 3.39 1r1nA1 PRO 286 HD3 -0.02 0.19 -0.05 -0.04 3.65 3.73 1r1nA1 GLN 287 H 0.01 0.12 0.15 -0.55 8.47 8.19 1r1nA1 GLN 287 HA 0.03 0.11 0.59 -0.75 4.36 4.34 1r1nA1 GLN 287 HB2 0.01 0.02 0.10 -0.04 2.15 2.23 1r1nA1 GLN 287 HB3 0.00 -0.01 0.16 -0.04 2.02 2.13 1r1nA1 GLN 287 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.29 1r1nA1 GLN 287 HG3 0.01 -0.03 -0.27 -0.04 2.39 2.06 1r1nA1 GLN 287 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.88 1r1nA1 GLN 287 HE22 -0.00 -0.07 -0.11 -0.04 7.69 7.47 1r1nA1 VAL 288 H 0.04 0.30 0.21 -0.55 8.24 8.23 1r1nA1 VAL 288 HA 0.01 0.12 0.70 -0.75 4.13 4.20 1r1nA1 VAL 288 HB 0.03 -0.02 -0.04 -0.04 2.12 2.05 1r1nA1 VAL 288 HG13 0.01 0.06 -0.04 -0.04 0.97 0.95 1r1nA1 VAL 288 HG23 -0.01 0.01 -0.43 -0.04 0.95 0.49 1r1nA1 SER 289 H 0.02 0.13 0.10 -0.55 8.46 8.16 1r1nA1 SER 289 HA 0.04 0.10 0.59 -0.75 4.49 4.47 1r1nA1 SER 289 HB2 0.03 -0.05 0.12 -0.04 3.95 4.01 1r1nA1 SER 289 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 1r1nA1 ALA 290 H 0.05 0.08 0.12 -0.55 8.40 8.11 1r1nA1 ALA 290 HA 0.04 0.07 0.44 -0.75 4.34 4.13 1r1nA1 ALA 290 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 1r1nA1 THR 291 H 0.02 0.05 0.17 -0.55 8.28 7.96 1r1nA1 THR 291 HA 0.02 0.14 0.56 -0.75 4.39 4.36 1r1nA1 THR 291 HB 0.01 -0.08 0.11 -0.04 4.32 4.32 1r1nA1 THR 291 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 1r1nA1 THR 292 H 0.03 0.14 0.19 -0.55 8.28 8.09 1r1nA1 THR 292 HA 0.02 0.25 0.84 -0.75 4.39 4.74 1r1nA1 THR 292 HB 0.02 -0.03 0.12 -0.04 4.32 4.40 1r1nA1 THR 292 HG23 0.02 0.08 -0.07 -0.04 1.22 1.22 1r1nA1 VAL 293 H 0.02 0.25 0.15 -0.55 8.24 8.11 1r1nA1 VAL 293 HA 0.02 0.09 0.38 -0.75 4.13 3.88 1r1nA1 VAL 293 HB 0.02 -0.03 0.16 -0.04 2.12 2.23 1r1nA1 VAL 293 HG13 0.02 0.03 -0.07 -0.04 0.97 0.90 1r1nA1 VAL 293 HG23 0.02 0.03 0.08 -0.04 0.95 1.03 1r1nA1 SER 294 H 0.02 0.17 -0.05 -0.55 8.46 8.05 1r1nA1 SER 294 HA 0.03 0.11 0.37 -0.75 4.49 4.24 1r1nA1 SER 294 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 1r1nA1 SER 294 HB3 0.01 0.08 0.03 -0.04 3.93 4.01 1r1nA1 GLU 295 H 0.04 0.06 -0.64 -0.55 8.60 7.51 1r1nA1 GLU 295 HA 0.10 0.12 0.50 -0.75 4.29 4.26 1r1nA1 GLU 295 HB2 0.04 -0.20 0.19 -0.04 2.09 2.08 1r1nA1 GLU 295 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 1r1nA1 GLU 295 HG2 0.04 0.08 0.05 -0.04 2.34 2.47 1r1nA1 GLU 295 HG3 0.06 0.04 0.05 -0.04 2.34 2.45 1r1nA1 LYS 296 H 0.04 0.55 0.01 -0.55 8.42 8.47 1r1nA1 LYS 296 HA 0.03 0.04 0.47 -0.75 4.32 4.11 1r1nA1 LYS 296 HB2 0.03 0.11 0.10 -0.04 1.87 2.07 1r1nA1 LYS 296 HB3 0.03 -0.03 0.03 -0.04 1.79 1.79 1r1nA1 LYS 296 HG2 0.02 -0.06 -0.07 -0.04 1.46 1.32 1r1nA1 LYS 296 HG3 0.03 0.17 -0.10 -0.04 1.46 1.52 1r1nA1 LYS 296 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1r1nA1 LYS 296 HD3 0.02 -0.04 -0.10 -0.04 1.68 1.52 1r1nA1 LYS 296 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 1r1nA1 LYS 296 HE3 0.03 0.05 -0.03 -0.04 2.99 3.00 1r1nA1 GLU 297 H 0.05 0.56 -0.08 -0.55 8.60 8.58 1r1nA1 GLU 297 HA 0.04 0.03 0.36 -0.75 4.29 3.97 1r1nA1 GLU 297 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 1r1nA1 GLU 297 HB3 0.06 0.17 0.15 -0.04 1.99 2.33 1r1nA1 GLU 297 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.30 1r1nA1 GLU 297 HG3 0.05 0.01 -0.10 -0.04 2.34 2.25 1r1nA1 HIS 298 H 0.15 0.49 -0.28 -0.55 8.41 8.23 1r1nA1 HIS 298 HA 0.01 0.03 0.42 -0.75 4.63 4.34 1r1nA1 HIS 298 HB2 0.01 0.09 0.17 -0.04 3.26 3.49 1r1nA1 HIS 298 HB3 0.01 0.11 0.21 -0.04 3.20 3.48 1r1nA1 HIS 298 HD2 0.01 -0.01 0.09 -0.04 6.97 7.01 1r1nA1 HIS 298 HE1 0.00 -0.06 0.00 -0.04 7.75 7.65 1r1nA1 ALA 299 H 0.02 0.48 -0.14 -0.55 8.40 8.21 1r1nA1 ALA 299 HA -0.19 0.04 0.44 -0.75 4.34 3.87 1r1nA1 ALA 299 HB3 -0.04 0.00 0.13 -0.04 1.41 1.46 1r1nA1 THR 300 H 0.02 0.68 -0.13 -0.55 8.28 8.30 1r1nA1 THR 300 HA 0.03 0.03 0.45 -0.75 4.39 4.15 1r1nA1 THR 300 HB 0.03 0.14 0.14 -0.04 4.32 4.59 1r1nA1 THR 300 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.14 1r1nA1 ARG 301 H 0.03 0.45 -0.26 -0.55 8.46 8.13 1r1nA1 ARG 301 HA 0.03 0.04 0.52 -0.75 4.34 4.17 1r1nA1 ARG 301 HB2 0.07 0.12 0.15 -0.04 1.90 2.19 1r1nA1 ARG 301 HB3 0.08 0.12 0.09 -0.04 1.80 2.05 1r1nA1 ARG 301 HG2 0.06 -0.00 0.01 -0.04 1.67 1.70 1r1nA1 ARG 301 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 1r1nA1 ARG 301 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 1r1nA1 ARG 301 HD3 0.03 -0.03 0.08 -0.04 3.22 3.26 1r1nA1 LEU 302 H -0.04 0.36 -0.27 -0.55 8.37 7.88 1r1nA1 LEU 302 HA -0.00 0.04 0.48 -0.75 4.35 4.12 1r1nA1 LEU 302 HB2 -0.10 0.18 0.17 -0.04 1.64 1.86 1r1nA1 LEU 302 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.53 1r1nA1 LEU 302 HG -0.27 0.16 0.05 -0.04 1.64 1.54 1r1nA1 LEU 302 HD13 -0.23 -0.04 -0.05 -0.04 0.93 0.57 1r1nA1 LEU 302 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1r1nA1 LEU 303 H 0.02 0.28 -0.46 -0.55 8.37 7.66 1r1nA1 LEU 303 HA 0.05 0.09 0.48 -0.75 4.35 4.22 1r1nA1 LEU 303 HB2 0.05 0.24 0.17 -0.04 1.64 2.06 1r1nA1 LEU 303 HB3 0.08 -0.08 -0.04 -0.04 1.64 1.56 1r1nA1 LEU 303 HG 0.06 0.14 0.02 -0.04 1.64 1.82 1r1nA1 LEU 303 HD13 0.11 -0.02 0.01 -0.04 0.93 0.98 1r1nA1 LEU 303 HD23 0.24 -0.01 -0.01 -0.04 0.89 1.07 1r1nA1 GLU 304 H 0.03 0.32 -0.18 -0.55 8.60 8.22 1r1nA1 GLU 304 HA 0.02 0.09 0.50 -0.75 4.29 4.15 1r1nA1 GLU 304 HB2 0.02 0.20 0.25 -0.04 2.09 2.53 1r1nA1 GLU 304 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 1r1nA1 GLU 304 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 1r1nA1 GLU 304 HG3 0.03 0.08 0.12 -0.04 2.34 2.53 1r1nA1 GLN 305 H 0.02 0.43 -0.12 -0.55 8.47 8.26 1r1nA1 GLN 305 HA 0.01 0.05 0.39 -0.75 4.36 4.06 1r1nA1 GLN 305 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 1r1nA1 GLN 305 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1r1nA1 GLN 305 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 1r1nA1 GLN 305 HG3 0.02 0.14 0.09 -0.04 2.39 2.60 1r1nA1 GLN 305 HE21 0.05 -0.06 -0.03 -0.04 6.97 6.89 1r1nA1 GLN 305 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1r1nA1 ALA 306 H 0.01 0.24 -0.47 -0.55 8.40 7.64 1r1nA1 ALA 306 HA -0.00 0.06 0.46 -0.75 4.34 4.10 1r1nA1 ALA 306 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.31 1r1nA1 GLY 307 H 0.01 0.20 -0.49 -0.55 8.43 7.60 1r1nA1 GLY 307 HA2 0.00 0.06 0.30 -0.51 4.01 3.87 1r1nA1 GLY 307 HA3 -0.00 0.09 0.52 -0.51 4.01 4.11 1r1nA1 MET 308 H 0.02 0.23 0.18 -0.55 8.47 8.35 1r1nA1 MET 308 HA 0.02 0.23 0.84 -0.75 4.52 4.86 1r1nA1 MET 308 HB2 0.08 -0.05 -0.03 -0.04 2.15 2.11 1r1nA1 MET 308 HB3 0.08 -0.11 0.02 -0.04 2.03 1.98 1r1nA1 MET 308 HG2 0.07 0.15 -0.23 -0.04 2.63 2.57 1r1nA1 MET 308 HG3 0.03 0.01 -0.43 -0.04 2.56 2.13 1r1nA1 MET 308 HE3 -0.29 0.02 -0.04 -0.04 2.10 1.75 1r1nA1 LYS 309 H 0.02 0.13 -0.04 -0.55 8.42 7.98 1r1nA1 LYS 309 HA 0.01 0.20 0.39 -0.75 4.32 4.17 1r1nA1 LYS 309 HB2 0.04 -0.04 -0.13 -0.04 1.87 1.70 1r1nA1 LYS 309 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 1r1nA1 LYS 309 HG2 0.02 0.05 -0.05 -0.04 1.46 1.43 1r1nA1 LYS 309 HG3 0.04 0.02 -0.74 -0.04 1.46 0.73 1r1nA1 LYS 309 HD2 0.05 0.05 -0.18 -0.04 1.69 1.57 1r1nA1 LYS 309 HD3 0.07 -0.03 -0.08 -0.04 1.68 1.59 1r1nA1 LYS 309 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1r1nA1 LYS 309 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95