============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 2 0.900 4.517 -10.505 -9.050 -99.200 -91.000 PHE 16 1.000 12.605 0.063 18.221 -99.200 -91.000 TRP 17 1.040 8.566 2.374 21.123 -99.200 -91.000 TRP6 17 1.020 8.808 3.481 23.184 -99.200 -91.000 TYR 36 0.840 16.761 -3.631 18.763 -99.200 -91.000 TYR 46 0.840 14.665 -0.356 24.314 -99.200 -91.000 HIS 49 0.900 20.236 -1.049 20.814 -99.200 -91.000 HIS 52 0.900 22.910 -4.245 14.944 -99.200 -91.000 PHE 60 1.000 8.383 -0.314 -1.215 -99.200 -91.000 TYR 67 0.840 14.081 2.869 -1.546 -99.200 -91.000 PHE 73 1.000 4.919 9.660 5.905 -99.200 -91.000 PHE 74 1.000 14.185 8.010 6.652 -99.200 -91.000 PHE 75 1.000 15.552 11.807 3.513 -99.200 -91.000 HIS 78 0.900 14.475 11.056 9.531 -99.200 -91.000 TYR 94 0.840 17.733 6.827 20.601 -99.200 -91.000 PHE 99 1.000 20.942 0.811 8.001 -99.200 -91.000 TYR 100 0.840 23.016 0.530 -0.638 -99.200 -91.000 PHE 101 1.000 16.590 -4.826 2.041 -99.200 -91.000 TRP 122 1.040 14.087 18.157 5.189 -99.200 -91.000 TRP6 122 1.020 13.017 18.255 3.082 -99.200 -91.000 PHE 136 1.000 14.479 -5.121 11.013 -99.200 -91.000 TRP 137 1.040 20.526 -8.607 14.405 -99.200 -91.000 TRP6 137 1.020 20.647 -10.959 14.201 -99.200 -91.000 HIS 143 0.900 10.939 -1.863 22.966 -99.200 -91.000 TYR 146 0.840 5.333 2.062 23.463 -99.200 -91.000 TYR 150 0.840 0.946 -0.320 25.361 -99.200 -91.000 TYR 154 0.840 9.653 9.896 23.372 -99.200 -91.000 HIS 157 0.900 10.193 9.529 14.885 -99.200 -91.000 PHE 158 1.000 6.854 17.354 14.410 -99.200 -91.000 TRP 163 1.040 11.171 19.993 7.179 -99.200 -91.000 TRP6 163 1.020 11.933 18.695 8.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwaA1 ARG -1 HA 0.01 -0.03 0.20 -0.75 4.34 3.76 1nwaA1 ARG -1 HB2 0.01 0.00 0.06 -0.04 1.90 1.93 1nwaA1 ARG -1 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 1nwaA1 ARG -1 HG2 0.17 -0.03 -0.10 -0.04 1.67 1.67 1nwaA1 ARG -1 HG3 0.10 -0.00 -0.21 -0.04 1.67 1.52 1nwaA1 ARG -1 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 1nwaA1 ARG -1 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 1nwaA1 HIS 0 H -0.19 0.22 0.15 -0.55 8.41 8.04 1nwaA1 HIS 0 HA -0.02 0.17 0.42 -0.75 4.63 4.44 1nwaA1 HIS 0 HB2 -0.02 -0.12 0.18 -0.04 3.26 3.26 1nwaA1 HIS 0 HB3 -0.02 0.17 0.00 -0.04 3.20 3.30 1nwaA1 HIS 0 HD2 -0.03 0.03 -0.14 -0.04 6.97 6.79 1nwaA1 HIS 0 HE1 -0.03 0.10 -0.26 -0.04 7.75 7.51 1nwaA1 MET 1 H 0.09 0.16 0.14 -0.55 8.47 8.32 1nwaA1 MET 1 HA -0.04 0.10 0.29 -0.75 4.52 4.11 1nwaA1 MET 1 HB2 0.02 0.01 0.14 -0.04 2.15 2.28 1nwaA1 MET 1 HB3 0.04 -0.03 0.09 -0.04 2.03 2.09 1nwaA1 MET 1 HG2 -0.00 0.04 -0.13 -0.04 2.63 2.49 1nwaA1 MET 1 HG3 -0.01 -0.00 0.06 -0.04 2.56 2.57 1nwaA1 MET 1 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1nwaA1 THR 2 H 0.08 0.00 -0.25 -0.55 8.28 7.57 1nwaA1 THR 2 HA -0.08 0.26 0.80 -0.75 4.39 4.63 1nwaA1 THR 2 HB 0.02 -0.03 0.13 -0.04 4.32 4.39 1nwaA1 THR 2 HG23 0.03 0.00 -0.10 -0.04 1.22 1.12 1nwaA1 SER 3 H -0.55 0.37 -0.40 -0.55 8.46 7.33 1nwaA1 SER 3 HA -0.47 -0.06 0.47 -0.75 4.49 3.67 1nwaA1 SER 3 HB2 -0.31 0.11 0.09 -0.04 3.95 3.80 1nwaA1 SER 3 HB3 -0.26 0.08 0.04 -0.04 3.93 3.75 1nwaA1 ASN 4 H -0.15 0.01 0.18 -0.55 8.53 8.03 1nwaA1 ASN 4 HA -0.22 0.13 0.59 -0.75 4.76 4.50 1nwaA1 ASN 4 HB2 -0.14 -0.06 0.11 -0.04 2.88 2.74 1nwaA1 ASN 4 HB3 -0.18 0.04 0.06 -0.04 2.79 2.66 1nwaA1 ASN 4 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.94 1nwaA1 ASN 4 HD22 -0.06 -0.01 -0.02 -0.04 7.74 7.61 1nwaA1 GLN 5 H -0.63 0.54 0.42 -0.55 8.47 8.25 1nwaA1 GLN 5 HA -0.38 0.18 0.91 -0.75 4.36 4.32 1nwaA1 GLN 5 HB2 -1.48 -0.03 0.07 -0.04 2.15 0.67 1nwaA1 GLN 5 HB3 -0.47 -0.09 0.13 -0.04 2.02 1.55 1nwaA1 GLN 5 HG2 -0.25 0.00 0.02 -0.04 2.40 2.13 1nwaA1 GLN 5 HG3 -0.33 0.26 -0.10 -0.04 2.39 2.18 1nwaA1 GLN 5 HE21 -0.02 -0.07 0.06 -0.04 6.97 6.90 1nwaA1 GLN 5 HE22 -0.11 0.18 0.04 -0.04 7.69 7.75 1nwaA1 LYS 6 H -0.30 0.18 0.23 -0.55 8.42 7.98 1nwaA1 LYS 6 HA -0.08 0.43 1.12 -0.75 4.32 5.04 1nwaA1 LYS 6 HB2 -0.38 0.01 -0.14 -0.04 1.87 1.32 1nwaA1 LYS 6 HB3 -0.81 -0.06 0.02 -0.04 1.79 0.90 1nwaA1 LYS 6 HG2 -0.22 -0.03 -0.21 -0.04 1.46 0.96 1nwaA1 LYS 6 HG3 -0.16 0.08 -0.05 -0.04 1.46 1.28 1nwaA1 LYS 6 HD2 -0.23 -0.01 -0.12 -0.04 1.69 1.29 1nwaA1 LYS 6 HD3 -0.26 0.01 -0.11 -0.04 1.68 1.27 1nwaA1 LYS 6 HE2 -0.51 0.01 -0.07 -0.04 2.99 2.38 1nwaA1 LYS 6 HE3 -1.43 -0.03 -0.08 -0.04 2.99 1.40 1nwaA1 ALA 7 H 0.18 0.63 0.41 -0.55 8.40 9.07 1nwaA1 ALA 7 HA 0.48 0.09 0.78 -0.75 4.34 4.95 1nwaA1 ALA 7 HB3 0.33 0.01 -0.03 -0.04 1.41 1.67 1nwaA1 ILE 8 H 0.22 0.34 0.21 -0.55 8.25 8.47 1nwaA1 ILE 8 HA 0.09 0.35 0.92 -0.75 4.18 4.78 1nwaA1 ILE 8 HB 0.15 0.01 0.13 -0.04 1.89 2.13 1nwaA1 ILE 8 HG12 -0.10 0.00 -0.05 -0.04 1.49 1.30 1nwaA1 ILE 8 HG13 0.30 -0.08 -0.36 -0.04 1.21 1.02 1nwaA1 ILE 8 HG23 0.36 -0.01 -0.29 -0.04 0.93 0.95 1nwaA1 ILE 8 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.77 1nwaA1 LEU 9 H 0.02 0.63 0.28 -0.55 8.37 8.75 1nwaA1 LEU 9 HA -0.33 0.24 1.03 -0.75 4.35 4.53 1nwaA1 LEU 9 HB2 -0.25 -0.02 0.02 -0.04 1.64 1.34 1nwaA1 LEU 9 HB3 -1.09 0.08 0.00 -0.04 1.64 0.59 1nwaA1 LEU 9 HG -0.21 -0.10 -0.30 -0.04 1.64 0.99 1nwaA1 LEU 9 HD13 -0.48 0.00 -0.12 -0.04 0.93 0.29 1nwaA1 LEU 9 HD23 -0.60 0.04 -0.05 -0.04 0.89 0.24 1nwaA1 ALA 10 H -0.15 0.76 0.38 -0.55 8.40 8.84 1nwaA1 ALA 10 HA 0.10 0.11 1.00 -0.75 4.34 4.80 1nwaA1 ALA 10 HB3 0.12 0.00 -0.01 -0.04 1.41 1.48 1nwaA1 GLY 11 H 0.09 0.16 0.08 -0.55 8.43 8.23 1nwaA1 GLY 11 HA2 -0.07 0.13 0.51 -0.51 4.01 4.07 1nwaA1 GLY 11 HA3 -0.38 -0.00 0.26 -0.51 4.01 3.38 1nwaA1 GLY 12 H 0.16 0.23 0.01 -0.55 8.43 8.28 1nwaA1 GLY 12 HA2 0.28 0.08 0.30 -0.51 4.01 4.15 1nwaA1 GLY 12 HA3 0.25 0.14 0.88 -0.51 4.01 4.78 1nwaA1 CYS 13 H 0.14 0.15 0.13 -0.55 8.50 8.37 1nwaA1 CYS 13 HA -0.00 0.04 0.43 -0.75 4.58 4.29 1nwaA1 CYS 13 HB2 0.04 0.09 0.14 -0.04 2.97 3.20 1nwaA1 CYS 13 HB3 0.20 -0.03 0.17 -0.04 2.97 3.27 1nwaA1 PHE 14 H -0.22 0.15 0.21 -0.55 8.34 7.93 1nwaA1 PHE 14 HA 0.08 0.14 0.18 -0.75 4.62 4.26 1nwaA1 PHE 14 HB2 0.07 -0.00 0.06 -0.04 3.15 3.24 1nwaA1 PHE 14 HB3 0.02 0.11 -0.06 -0.04 3.06 3.09 1nwaA1 PHE 14 HD2 -0.18 -0.02 0.15 -0.04 7.28 7.18 1nwaA1 PHE 14 HE2 -0.48 0.02 -0.03 -0.04 7.38 6.85 1nwaA1 PHE 14 HZ -0.22 -0.06 -0.03 -0.04 7.32 6.97 1nwaA1 TRP 15 H 0.27 0.06 -0.26 -0.55 7.97 7.48 1nwaA1 TRP 15 HA 0.23 0.05 0.47 -0.75 4.62 4.62 1nwaA1 TRP 15 HB2 0.27 0.04 0.06 -0.04 3.23 3.56 1nwaA1 TRP 15 HB3 0.34 0.02 0.00 -0.04 3.23 3.55 1nwaA1 TRP 15 HD1 0.22 0.08 0.04 -0.04 7.22 7.52 1nwaA1 TRP 15 HE1 0.63 -0.02 0.05 -0.04 10.20 10.82 1nwaA1 TRP 15 HE3 0.26 0.26 0.02 -0.04 7.59 8.09 1nwaA1 TRP 15 HZ2 -0.11 -0.01 -0.01 -0.04 7.44 7.27 1nwaA1 TRP 15 HZ3 0.14 -0.02 0.02 -0.04 7.13 7.23 1nwaA1 TRP 15 HH2 -0.06 0.01 0.00 -0.04 7.19 7.10 1nwaA1 GLY 16 H 0.46 0.18 -0.16 -0.55 8.43 8.36 1nwaA1 GLY 16 HA2 0.30 0.13 0.39 -0.51 4.01 4.32 1nwaA1 GLY 16 HA3 0.50 -0.01 0.29 -0.51 4.01 4.27 1nwaA1 LEU 17 H 0.02 0.29 -0.23 -0.55 8.37 7.90 1nwaA1 LEU 17 HA -0.23 0.11 0.30 -0.75 4.35 3.77 1nwaA1 LEU 17 HB2 -0.17 0.07 -0.13 -0.04 1.64 1.37 1nwaA1 LEU 17 HB3 0.04 0.01 -0.11 -0.04 1.64 1.54 1nwaA1 LEU 17 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 1nwaA1 LEU 17 HD13 -0.21 0.03 -0.16 -0.04 0.93 0.55 1nwaA1 LEU 17 HD23 0.08 -0.03 -0.21 -0.04 0.89 0.68 1nwaA1 GLN 18 H 0.16 0.52 -0.24 -0.55 8.47 8.37 1nwaA1 GLN 18 HA 0.09 0.03 0.37 -0.75 4.36 4.10 1nwaA1 GLN 18 HB2 0.10 -0.00 0.04 -0.04 2.15 2.25 1nwaA1 GLN 18 HB3 0.16 0.06 0.11 -0.04 2.02 2.31 1nwaA1 GLN 18 HG2 0.08 0.04 -0.34 -0.04 2.40 2.13 1nwaA1 GLN 18 HG3 0.07 0.00 -0.06 -0.04 2.39 2.36 1nwaA1 GLN 18 HE21 0.03 0.01 -0.08 -0.04 6.97 6.89 1nwaA1 GLN 18 HE22 0.04 0.03 -0.25 -0.04 7.69 7.47 1nwaA1 ASP 19 H 0.17 0.41 -0.26 -0.55 8.40 8.18 1nwaA1 ASP 19 HA 0.10 -0.02 0.22 -0.75 4.63 4.18 1nwaA1 ASP 19 HB2 0.18 0.02 0.09 -0.04 2.71 2.97 1nwaA1 ASP 19 HB3 0.15 0.08 -0.00 -0.04 2.70 2.89 1nwaA1 LEU 20 H 0.13 0.40 -0.33 -0.55 8.37 8.02 1nwaA1 LEU 20 HA 0.17 0.12 0.62 -0.75 4.35 4.52 1nwaA1 LEU 20 HB2 0.14 0.05 0.01 -0.04 1.64 1.80 1nwaA1 LEU 20 HB3 0.32 -0.02 -0.07 -0.04 1.64 1.83 1nwaA1 LEU 20 HG 0.14 0.09 -0.06 -0.04 1.64 1.77 1nwaA1 LEU 20 HD13 0.10 0.01 -0.27 -0.04 0.93 0.73 1nwaA1 LEU 20 HD23 0.16 0.01 -0.13 -0.04 0.89 0.89 1nwaA1 ILE 21 H 0.16 0.49 -0.09 -0.55 8.25 8.26 1nwaA1 ILE 21 HA 0.24 0.05 0.30 -0.75 4.18 4.01 1nwaA1 ILE 21 HB 0.10 0.06 0.06 -0.04 1.89 2.08 1nwaA1 ILE 21 HG12 0.33 -0.03 -0.08 -0.04 1.49 1.67 1nwaA1 ILE 21 HG13 0.19 0.08 0.01 -0.04 1.21 1.45 1nwaA1 ILE 21 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.76 1nwaA1 ILE 21 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 1nwaA1 ARG 22 H 0.08 0.52 -0.28 -0.55 8.46 8.24 1nwaA1 ARG 22 HA 0.03 -0.03 0.12 -0.75 4.34 3.71 1nwaA1 ARG 22 HB2 0.03 -0.06 -0.01 -0.04 1.90 1.82 1nwaA1 ARG 22 HB3 0.05 -0.01 0.03 -0.04 1.80 1.83 1nwaA1 ARG 22 HG2 0.06 0.19 -0.10 -0.04 1.67 1.78 1nwaA1 ARG 22 HG3 0.03 0.01 -0.31 -0.04 1.67 1.36 1nwaA1 ARG 22 HD2 0.06 -0.12 -0.16 -0.04 3.22 2.96 1nwaA1 ARG 22 HD3 0.04 0.03 -0.05 -0.04 3.22 3.19 1nwaA1 ASN 23 H 0.03 0.26 -0.63 -0.55 8.53 7.65 1nwaA1 ASN 23 HA -0.01 0.13 0.63 -0.75 4.76 4.77 1nwaA1 ASN 23 HB2 0.02 0.00 0.02 -0.04 2.88 2.88 1nwaA1 ASN 23 HB3 -0.01 0.00 0.10 -0.04 2.79 2.84 1nwaA1 ASN 23 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.91 1nwaA1 ASN 23 HD22 0.05 0.15 0.02 -0.04 7.74 7.92 1nwaA1 GLN 24 H -0.07 0.48 -0.27 -0.55 8.47 8.06 1nwaA1 GLN 24 HA -0.23 0.06 0.40 -0.75 4.36 3.83 1nwaA1 GLN 24 HB2 -0.13 0.16 0.10 -0.04 2.15 2.24 1nwaA1 GLN 24 HB3 -0.20 0.01 -0.06 -0.04 2.02 1.73 1nwaA1 GLN 24 HG2 -0.68 0.08 -0.01 -0.04 2.40 1.75 1nwaA1 GLN 24 HG3 -0.43 -0.09 -0.01 -0.04 2.39 1.82 1nwaA1 GLN 24 HE21 -0.28 -0.03 -0.03 -0.04 6.97 6.60 1nwaA1 GLN 24 HE22 -0.26 -0.06 -0.06 -0.04 7.69 7.27 1nwaA1 PRO 25 HA -0.03 0.03 0.49 -0.51 4.44 4.42 1nwaA1 PRO 25 HB2 -0.04 0.01 0.02 -0.04 2.28 2.23 1nwaA1 PRO 25 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1nwaA1 PRO 25 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 1nwaA1 PRO 25 HG3 -0.05 0.07 0.10 -0.04 2.03 2.11 1nwaA1 PRO 25 HD2 -0.16 0.05 0.18 -0.04 3.68 3.71 1nwaA1 PRO 25 HD3 -0.14 0.20 0.23 -0.04 3.65 3.90 1nwaA1 GLY 26 H 0.00 0.18 0.13 -0.55 8.43 8.20 1nwaA1 GLY 26 HA2 0.04 -0.04 0.32 -0.51 4.01 3.83 1nwaA1 GLY 26 HA3 0.05 0.03 0.33 -0.51 4.01 3.91 1nwaA1 VAL 27 H 0.01 0.53 -0.46 -0.55 8.24 7.76 1nwaA1 VAL 27 HA 0.10 -0.00 0.71 -0.75 4.13 4.18 1nwaA1 VAL 27 HB 0.00 0.24 0.03 -0.04 2.12 2.35 1nwaA1 VAL 27 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.69 1nwaA1 VAL 27 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 1nwaA1 VAL 28 H 0.07 0.54 0.45 -0.55 8.24 8.75 1nwaA1 VAL 28 HA 0.01 0.09 0.59 -0.75 4.13 4.07 1nwaA1 VAL 28 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 1nwaA1 VAL 28 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1nwaA1 VAL 28 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 1nwaA1 SER 29 H 0.02 0.40 0.29 -0.55 8.46 8.63 1nwaA1 SER 29 HA 0.00 0.16 0.61 -0.75 4.49 4.52 1nwaA1 SER 29 HB2 -0.01 0.07 -0.21 -0.04 3.95 3.76 1nwaA1 SER 29 HB3 -0.02 -0.10 -0.03 -0.04 3.93 3.74 1nwaA1 THR 30 H 0.01 0.27 0.23 -0.55 8.28 8.23 1nwaA1 THR 30 HA -0.00 0.35 0.87 -0.75 4.39 4.85 1nwaA1 THR 30 HB 0.03 -0.01 0.09 -0.04 4.32 4.39 1nwaA1 THR 30 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.98 1nwaA1 ARG 31 H -0.01 0.58 0.36 -0.55 8.46 8.84 1nwaA1 ARG 31 HA 0.03 0.05 0.50 -0.75 4.34 4.16 1nwaA1 ARG 31 HB2 0.08 0.02 0.14 -0.04 1.90 2.11 1nwaA1 ARG 31 HB3 0.02 0.10 0.06 -0.04 1.80 1.95 1nwaA1 ARG 31 HG2 -0.08 0.01 -0.09 -0.04 1.67 1.47 1nwaA1 ARG 31 HG3 0.07 -0.05 -0.18 -0.04 1.67 1.47 1nwaA1 ARG 31 HD2 0.14 0.01 -0.05 -0.04 3.22 3.28 1nwaA1 ARG 31 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 1nwaA1 VAL 32 H -0.02 0.12 0.20 -0.55 8.24 7.99 1nwaA1 VAL 32 HA 0.12 0.34 1.18 -0.75 4.13 5.02 1nwaA1 VAL 32 HB -0.68 0.04 0.21 -0.04 2.12 1.65 1nwaA1 VAL 32 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 1nwaA1 VAL 32 HG23 -0.63 -0.01 -0.12 -0.04 0.95 0.15 1nwaA1 GLY 33 H -0.06 0.59 0.40 -0.55 8.43 8.82 1nwaA1 GLY 33 HA2 -0.66 -0.02 0.49 -0.51 4.01 3.31 1nwaA1 GLY 33 HA3 -0.92 0.08 0.24 -0.51 4.01 2.90 1nwaA1 TYR 34 H -0.50 0.57 0.21 -0.55 8.29 8.01 1nwaA1 TYR 34 HA -0.12 0.40 0.86 -0.75 4.56 4.95 1nwaA1 TYR 34 HB2 -0.21 -0.07 -0.01 -0.04 3.06 2.73 1nwaA1 TYR 34 HB3 -0.16 0.04 -0.12 -0.04 2.98 2.69 1nwaA1 TYR 34 HD2 -0.26 0.13 -0.29 -0.04 7.15 6.69 1nwaA1 TYR 34 HE2 -0.10 -0.01 -0.16 -0.04 6.85 6.54 1nwaA1 SER 35 H 0.12 0.70 0.24 -0.55 8.46 8.97 1nwaA1 SER 35 HA 0.08 0.14 0.70 -0.75 4.49 4.65 1nwaA1 SER 35 HB2 -0.05 -0.06 -0.41 -0.04 3.95 3.38 1nwaA1 SER 35 HB3 0.00 0.00 -0.18 -0.04 3.93 3.71 1nwaA1 GLY 36 H -0.12 0.25 0.09 -0.55 8.43 8.11 1nwaA1 GLY 36 HA2 -0.43 0.06 0.27 -0.51 4.01 3.40 1nwaA1 GLY 36 HA3 -0.26 0.14 0.52 -0.51 4.01 3.90 1nwaA1 GLY 37 H -0.03 -0.03 -0.33 -0.55 8.43 7.50 1nwaA1 GLY 37 HA2 -0.23 0.28 0.44 -0.51 4.01 3.99 1nwaA1 GLY 37 HA3 -0.80 -0.13 -0.09 -0.51 4.01 2.48 1nwaA1 ASN 38 H -0.41 -0.10 0.05 -0.55 8.53 7.52 1nwaA1 ASN 38 HA -0.08 0.21 0.47 -0.75 4.76 4.61 1nwaA1 ASN 38 HB2 -0.06 0.06 -0.01 -0.04 2.88 2.82 1nwaA1 ASN 38 HB3 -0.08 0.07 0.01 -0.04 2.79 2.74 1nwaA1 ASN 38 HD21 -0.08 -0.03 0.06 -0.04 7.03 6.94 1nwaA1 ASN 38 HD22 -0.06 0.09 0.02 -0.04 7.74 7.75 1nwaA1 ILE 39 H -0.07 -0.09 0.03 -0.55 8.25 7.57 1nwaA1 ILE 39 HA -0.02 0.14 0.04 -0.75 4.18 3.58 1nwaA1 ILE 39 HB -0.10 0.17 -0.02 -0.04 1.89 1.90 1nwaA1 ILE 39 HG12 0.03 -0.20 -0.15 -0.04 1.49 1.13 1nwaA1 ILE 39 HG13 -0.06 0.09 -0.30 -0.04 1.21 0.90 1nwaA1 ILE 39 HG23 -0.06 -0.03 -0.02 -0.04 0.93 0.77 1nwaA1 ILE 39 HD13 -0.10 0.00 -0.27 -0.04 0.88 0.47 1nwaA1 PRO 40 HA -0.60 0.07 0.59 -0.51 4.44 3.99 1nwaA1 PRO 40 HB2 -0.27 0.02 0.04 -0.04 2.28 2.03 1nwaA1 PRO 40 HB3 0.04 0.04 0.10 -0.04 2.02 2.17 1nwaA1 PRO 40 HG2 -0.18 0.04 -0.02 -0.04 2.03 1.84 1nwaA1 PRO 40 HG3 -0.05 0.05 0.04 -0.04 2.03 2.03 1nwaA1 PRO 40 HD2 -0.09 0.05 0.15 -0.04 3.68 3.75 1nwaA1 PRO 40 HD3 -0.02 0.19 0.14 -0.04 3.65 3.92 1nwaA1 ASN 41 H -3.29 0.10 0.12 -0.55 8.53 4.92 1nwaA1 ASN 41 HA -0.81 0.02 0.30 -0.75 4.76 3.52 1nwaA1 ASN 41 HB2 -0.33 0.12 -0.19 -0.04 2.88 2.45 1nwaA1 ASN 41 HB3 -0.23 0.01 0.10 -0.04 2.79 2.63 1nwaA1 ASN 41 HD21 -0.08 0.01 -0.06 -0.04 7.03 6.86 1nwaA1 ASN 41 HD22 -0.16 0.05 -0.15 -0.04 7.74 7.43 1nwaA1 ALA 42 H -1.35 -0.03 -0.17 -0.55 8.40 6.30 1nwaA1 ALA 42 HA -0.30 0.24 0.34 -0.75 4.34 3.87 1nwaA1 ALA 42 HB3 -0.32 -0.00 0.01 -0.04 1.41 1.06 1nwaA1 THR 43 H -0.25 0.61 0.14 -0.55 8.28 8.23 1nwaA1 THR 43 HA 0.03 0.19 0.69 -0.75 4.39 4.55 1nwaA1 THR 43 HB 0.07 -0.16 0.15 -0.04 4.32 4.33 1nwaA1 THR 43 HG23 -0.01 0.09 -0.13 -0.04 1.22 1.13 1nwaA1 TYR 44 H 0.25 0.14 0.12 -0.55 8.29 8.24 1nwaA1 TYR 44 HA -0.10 0.12 0.32 -0.75 4.56 4.15 1nwaA1 TYR 44 HB2 0.23 -0.04 0.13 -0.04 3.06 3.34 1nwaA1 TYR 44 HB3 0.17 -0.01 0.06 -0.04 2.98 3.16 1nwaA1 TYR 44 HD2 0.07 -0.01 -0.06 -0.04 7.15 7.11 1nwaA1 TYR 44 HE2 -0.14 -0.01 -0.02 -0.04 6.85 6.64 1nwaA1 ARG 45 H 0.12 0.04 -0.13 -0.55 8.46 7.94 1nwaA1 ARG 45 HA -0.06 0.13 0.49 -0.75 4.34 4.15 1nwaA1 ARG 45 HB2 0.09 -0.03 0.07 -0.04 1.90 1.99 1nwaA1 ARG 45 HB3 0.01 0.01 -0.02 -0.04 1.80 1.76 1nwaA1 ARG 45 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.58 1nwaA1 ARG 45 HG3 0.01 0.02 0.06 -0.04 1.67 1.71 1nwaA1 ARG 45 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 1nwaA1 ARG 45 HD3 0.01 0.02 -0.00 -0.04 3.22 3.20 1nwaA1 ASN 46 H -0.11 0.11 -0.61 -0.55 8.53 7.36 1nwaA1 ASN 46 HA -0.20 0.11 0.78 -0.75 4.76 4.69 1nwaA1 ASN 46 HB2 -0.09 0.04 -0.20 -0.04 2.88 2.59 1nwaA1 ASN 46 HB3 -0.11 -0.01 0.10 -0.04 2.79 2.72 1nwaA1 ASN 46 HD21 -0.11 0.01 -0.06 -0.04 7.03 6.83 1nwaA1 ASN 46 HD22 -0.12 0.06 0.00 -0.04 7.74 7.63 1nwaA1 HIS 47 H -0.52 0.20 0.02 -0.55 8.41 7.56 1nwaA1 HIS 47 HA -0.16 0.15 0.72 -0.75 4.63 4.59 1nwaA1 HIS 47 HB2 -0.16 -0.10 0.04 -0.04 3.26 3.00 1nwaA1 HIS 47 HB3 -0.71 0.14 -0.11 -0.04 3.20 2.48 1nwaA1 HIS 47 HD2 -0.09 0.19 -0.23 -0.04 6.97 6.80 1nwaA1 HIS 47 HE1 -0.52 0.03 0.02 -0.04 7.75 7.24 1nwaA1 GLY 48 H -0.23 0.07 0.06 -0.55 8.43 7.78 1nwaA1 GLY 48 HA2 -0.13 0.09 0.34 -0.51 4.01 3.79 1nwaA1 GLY 48 HA3 -0.08 -0.09 0.31 -0.51 4.01 3.63 1nwaA1 THR 49 H -0.12 -0.05 0.21 -0.55 8.28 7.78 1nwaA1 THR 49 HA -0.04 0.18 0.61 -0.75 4.39 4.38 1nwaA1 THR 49 HB -0.05 0.10 0.15 -0.04 4.32 4.48 1nwaA1 THR 49 HG23 -0.06 -0.01 0.01 -0.04 1.22 1.13 1nwaA1 HIS 50 H 0.06 0.43 -0.16 -0.55 8.41 8.20 1nwaA1 HIS 50 HA 0.06 0.00 0.26 -0.75 4.63 4.20 1nwaA1 HIS 50 HB2 0.15 0.14 -0.04 -0.04 3.26 3.47 1nwaA1 HIS 50 HB3 0.13 -0.01 -0.16 -0.04 3.20 3.11 1nwaA1 HIS 50 HD2 0.01 0.07 -0.10 -0.04 6.97 6.90 1nwaA1 HIS 50 HE1 0.32 0.10 -0.28 -0.04 7.75 7.84 1nwaA1 ALA 51 H 0.20 0.49 0.21 -0.55 8.40 8.76 1nwaA1 ALA 51 HA 0.04 0.13 0.82 -0.75 4.34 4.57 1nwaA1 ALA 51 HB3 0.21 0.04 -0.01 -0.04 1.41 1.61 1nwaA1 GLU 52 H -0.13 0.66 0.32 -0.55 8.60 8.90 1nwaA1 GLU 52 HA -0.10 0.13 0.79 -0.75 4.29 4.36 1nwaA1 GLU 52 HB2 -0.22 0.16 0.22 -0.04 2.09 2.21 1nwaA1 GLU 52 HB3 -0.54 -0.15 0.14 -0.04 1.99 1.39 1nwaA1 GLU 52 HG2 -0.78 -0.01 0.05 -0.04 2.34 1.56 1nwaA1 GLU 52 HG3 -0.49 0.05 0.07 -0.04 2.34 1.94 1nwaA1 ALA 53 H 0.21 0.56 0.42 -0.55 8.40 9.04 1nwaA1 ALA 53 HA 0.19 0.21 0.95 -0.75 4.34 4.93 1nwaA1 ALA 53 HB3 0.29 -0.01 -0.31 -0.04 1.41 1.33 1nwaA1 VAL 54 H 0.16 0.80 0.34 -0.55 8.24 8.99 1nwaA1 VAL 54 HA 0.19 0.23 1.04 -0.75 4.13 4.83 1nwaA1 VAL 54 HB 0.06 -0.01 0.05 -0.04 2.12 2.18 1nwaA1 VAL 54 HG13 0.06 0.01 -0.18 -0.04 0.97 0.81 1nwaA1 VAL 54 HG23 0.13 -0.02 -0.21 -0.04 0.95 0.81 1nwaA1 GLU 55 H -0.04 0.55 0.28 -0.55 8.60 8.84 1nwaA1 GLU 55 HA -0.12 0.27 1.10 -0.75 4.29 4.78 1nwaA1 GLU 55 HB2 -1.44 -0.04 -0.00 -0.04 2.09 0.56 1nwaA1 GLU 55 HB3 -0.51 -0.05 0.07 -0.04 1.99 1.46 1nwaA1 GLU 55 HG2 -0.19 0.04 -0.23 -0.04 2.34 1.92 1nwaA1 GLU 55 HG3 -0.25 0.00 -0.06 -0.04 2.34 1.98 1nwaA1 ILE 56 H 0.02 0.68 0.36 -0.55 8.25 8.77 1nwaA1 ILE 56 HA 0.03 0.26 0.92 -0.75 4.18 4.63 1nwaA1 ILE 56 HB 0.12 -0.11 0.08 -0.04 1.89 1.93 1nwaA1 ILE 56 HG12 0.03 0.06 -0.20 -0.04 1.49 1.34 1nwaA1 ILE 56 HG13 0.02 -0.10 -0.57 -0.04 1.21 0.51 1nwaA1 ILE 56 HG23 0.10 0.01 -0.23 -0.04 0.93 0.77 1nwaA1 ILE 56 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1nwaA1 ILE 57 H 0.03 0.72 0.36 -0.55 8.25 8.82 1nwaA1 ILE 57 HA -0.04 0.32 1.07 -0.75 4.18 4.78 1nwaA1 ILE 57 HB -0.02 -0.10 0.18 -0.04 1.89 1.90 1nwaA1 ILE 57 HG12 -0.06 0.00 -0.15 -0.04 1.49 1.24 1nwaA1 ILE 57 HG13 -0.08 -0.01 -0.08 -0.04 1.21 1.01 1nwaA1 ILE 57 HG23 -0.10 0.01 -0.09 -0.04 0.93 0.71 1nwaA1 ILE 57 HD13 -0.13 0.02 -0.19 -0.04 0.88 0.54 1nwaA1 PHE 58 H -0.25 0.70 0.34 -0.55 8.34 8.57 1nwaA1 PHE 58 HA -0.02 0.17 1.08 -0.75 4.62 5.10 1nwaA1 PHE 58 HB2 0.00 0.09 -0.15 -0.04 3.15 3.06 1nwaA1 PHE 58 HB3 0.00 0.01 -0.34 -0.04 3.06 2.69 1nwaA1 PHE 58 HD2 0.02 0.08 -0.50 -0.04 7.28 6.84 1nwaA1 PHE 58 HE2 0.11 -0.04 -0.34 -0.04 7.38 7.07 1nwaA1 PHE 58 HZ 0.15 -0.07 -0.13 -0.04 7.32 7.23 1nwaA1 ASP 59 H 0.15 0.69 0.31 -0.55 8.40 9.00 1nwaA1 ASP 59 HA -0.04 0.18 0.73 -0.75 4.63 4.74 1nwaA1 ASP 59 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 1nwaA1 ASP 59 HB3 0.06 -0.03 0.29 -0.04 2.70 2.97 1nwaA1 PRO 60 HA 0.21 0.31 0.47 -0.51 4.44 4.91 1nwaA1 PRO 60 HB2 0.04 0.00 0.14 -0.04 2.28 2.42 1nwaA1 PRO 60 HB3 0.01 -0.07 0.10 -0.04 2.02 2.02 1nwaA1 PRO 60 HG2 -0.03 -0.03 0.01 -0.04 2.03 1.94 1nwaA1 PRO 60 HG3 -0.12 0.23 -0.01 -0.04 2.03 2.09 1nwaA1 PRO 60 HD2 -0.07 0.17 0.16 -0.04 3.68 3.90 1nwaA1 PRO 60 HD3 -0.21 0.17 0.28 -0.04 3.65 3.85 1nwaA1 THR 61 H 0.04 0.03 -0.38 -0.55 8.28 7.43 1nwaA1 THR 61 HA 0.04 0.21 0.85 -0.75 4.39 4.73 1nwaA1 THR 61 HB 0.03 0.01 0.12 -0.04 4.32 4.44 1nwaA1 THR 61 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1nwaA1 VAL 62 H 0.07 0.28 -0.03 -0.55 8.24 8.01 1nwaA1 VAL 62 HA 0.03 0.17 0.85 -0.75 4.13 4.43 1nwaA1 VAL 62 HB 0.05 0.02 0.18 -0.04 2.12 2.33 1nwaA1 VAL 62 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 1nwaA1 VAL 62 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 1nwaA1 THR 63 H 0.11 0.45 0.23 -0.55 8.28 8.51 1nwaA1 THR 63 HA 0.03 0.16 0.53 -0.75 4.39 4.35 1nwaA1 THR 63 HB 0.00 0.21 -0.21 -0.04 4.32 4.27 1nwaA1 THR 63 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.01 1nwaA1 ASP 64 H -0.02 0.20 0.13 -0.55 8.40 8.17 1nwaA1 ASP 64 HA 0.27 0.19 0.41 -0.75 4.63 4.75 1nwaA1 ASP 64 HB2 0.13 -0.15 0.17 -0.04 2.71 2.83 1nwaA1 ASP 64 HB3 0.11 0.32 0.02 -0.04 2.70 3.12 1nwaA1 TYR 65 H 0.30 0.22 0.11 -0.55 8.29 8.38 1nwaA1 TYR 65 HA -0.29 0.13 0.34 -0.75 4.56 3.98 1nwaA1 TYR 65 HB2 0.23 0.06 0.10 -0.04 3.06 3.41 1nwaA1 TYR 65 HB3 0.08 -0.02 0.09 -0.04 2.98 3.08 1nwaA1 TYR 65 HD2 0.08 0.01 -0.07 -0.04 7.15 7.14 1nwaA1 TYR 65 HE2 0.08 0.10 0.03 -0.04 6.85 7.02 1nwaA1 ARG 66 H 0.12 0.11 -0.11 -0.55 8.46 8.03 1nwaA1 ARG 66 HA -0.03 0.10 0.38 -0.75 4.34 4.03 1nwaA1 ARG 66 HB2 0.07 0.01 0.07 -0.04 1.90 2.01 1nwaA1 ARG 66 HB3 0.05 -0.02 0.02 -0.04 1.80 1.81 1nwaA1 ARG 66 HG2 0.05 0.04 -0.07 -0.04 1.67 1.64 1nwaA1 ARG 66 HG3 0.04 0.05 -0.31 -0.04 1.67 1.41 1nwaA1 ARG 66 HD2 0.04 -0.04 0.05 -0.04 3.22 3.23 1nwaA1 ARG 66 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 1nwaA1 THR 67 H -0.00 0.05 -0.32 -0.55 8.28 7.46 1nwaA1 THR 67 HA 0.04 0.10 0.43 -0.75 4.39 4.20 1nwaA1 THR 67 HB -0.04 -0.06 0.13 -0.04 4.32 4.31 1nwaA1 THR 67 HG23 -0.00 0.04 -0.07 -0.04 1.22 1.15 1nwaA1 LEU 68 H -0.16 0.42 -0.17 -0.55 8.37 7.91 1nwaA1 LEU 68 HA -0.02 0.08 0.43 -0.75 4.35 4.09 1nwaA1 LEU 68 HB2 -0.40 0.04 0.09 -0.04 1.64 1.33 1nwaA1 LEU 68 HB3 -0.23 -0.02 -0.05 -0.04 1.64 1.30 1nwaA1 LEU 68 HG -0.34 0.01 -0.05 -0.04 1.64 1.22 1nwaA1 LEU 68 HD13 -0.89 -0.02 -0.22 -0.04 0.93 -0.24 1nwaA1 LEU 68 HD23 -0.12 0.03 -0.10 -0.04 0.89 0.66 1nwaA1 LEU 69 H -0.22 0.52 -0.13 -0.55 8.37 8.00 1nwaA1 LEU 69 HA -0.12 0.02 0.45 -0.75 4.35 3.94 1nwaA1 LEU 69 HB2 -0.07 0.07 0.11 -0.04 1.64 1.71 1nwaA1 LEU 69 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.65 1nwaA1 LEU 69 HG -0.83 0.12 -0.03 -0.04 1.64 0.86 1nwaA1 LEU 69 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1nwaA1 LEU 69 HD23 -0.49 -0.02 -0.05 -0.04 0.89 0.29 1nwaA1 GLU 70 H 0.09 0.54 -0.14 -0.55 8.60 8.54 1nwaA1 GLU 70 HA 0.29 0.02 0.43 -0.75 4.29 4.27 1nwaA1 GLU 70 HB2 0.14 0.06 0.16 -0.04 2.09 2.41 1nwaA1 GLU 70 HB3 0.20 0.02 0.01 -0.04 1.99 2.18 1nwaA1 GLU 70 HG2 0.15 -0.01 0.01 -0.04 2.34 2.44 1nwaA1 GLU 70 HG3 0.11 0.02 0.03 -0.04 2.34 2.46 1nwaA1 PHE 71 H 0.26 0.46 -0.21 -0.55 8.34 8.30 1nwaA1 PHE 71 HA 0.13 0.08 0.47 -0.75 4.62 4.55 1nwaA1 PHE 71 HB2 0.05 0.02 0.09 -0.04 3.15 3.27 1nwaA1 PHE 71 HB3 0.04 0.06 0.12 -0.04 3.06 3.23 1nwaA1 PHE 71 HD2 0.06 0.00 -0.10 -0.04 7.28 7.20 1nwaA1 PHE 71 HE2 0.05 -0.04 -0.28 -0.04 7.38 7.07 1nwaA1 PHE 71 HZ 0.05 0.00 -0.13 -0.04 7.32 7.20 1nwaA1 PHE 72 H 0.23 0.60 -0.07 -0.55 8.34 8.55 1nwaA1 PHE 72 HA -0.12 -0.04 0.40 -0.75 4.62 4.10 1nwaA1 PHE 72 HB2 -0.16 -0.03 0.08 -0.04 3.15 3.00 1nwaA1 PHE 72 HB3 -0.31 0.15 0.22 -0.04 3.06 3.08 1nwaA1 PHE 72 HD2 -0.69 0.01 -0.06 -0.04 7.28 6.49 1nwaA1 PHE 72 HE2 -0.49 -0.06 -0.28 -0.04 7.38 6.51 1nwaA1 PHE 72 HZ -0.30 0.09 0.04 -0.04 7.32 7.11 1nwaA1 PHE 73 H 0.13 0.58 -0.19 -0.55 8.34 8.31 1nwaA1 PHE 73 HA -0.17 0.03 0.48 -0.75 4.62 4.20 1nwaA1 PHE 73 HB2 0.07 0.10 0.11 -0.04 3.15 3.39 1nwaA1 PHE 73 HB3 -0.14 -0.04 0.11 -0.04 3.06 2.95 1nwaA1 PHE 73 HD2 -0.21 0.04 -0.04 -0.04 7.28 7.03 1nwaA1 PHE 73 HE2 -0.06 -0.07 -0.04 -0.04 7.38 7.17 1nwaA1 PHE 73 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.24 1nwaA1 GLN 74 H 0.16 0.31 -0.52 -0.55 8.47 7.87 1nwaA1 GLN 74 HA 0.44 0.11 0.79 -0.75 4.36 4.95 1nwaA1 GLN 74 HB2 0.22 0.14 0.18 -0.04 2.15 2.65 1nwaA1 GLN 74 HB3 -0.12 0.03 0.13 -0.04 2.02 2.02 1nwaA1 GLN 74 HG2 -0.03 -0.26 0.01 -0.04 2.40 2.07 1nwaA1 GLN 74 HG3 0.09 0.20 0.19 -0.04 2.39 2.82 1nwaA1 GLN 74 HE21 0.11 -0.09 -0.09 -0.04 6.97 6.85 1nwaA1 GLN 74 HE22 0.04 0.15 -0.12 -0.04 7.69 7.72 1nwaA1 ILE 75 H -0.04 0.36 -0.10 -0.55 8.25 7.92 1nwaA1 ILE 75 HA -0.19 0.37 0.95 -0.75 4.18 4.56 1nwaA1 ILE 75 HB -0.11 -0.15 -0.05 -0.04 1.89 1.53 1nwaA1 ILE 75 HG12 -0.23 0.21 0.07 -0.04 1.49 1.50 1nwaA1 ILE 75 HG13 -0.06 0.01 -0.24 -0.04 1.21 0.88 1nwaA1 ILE 75 HG23 -0.74 0.02 -0.22 -0.04 0.93 -0.06 1nwaA1 ILE 75 HD13 -0.11 -0.05 -0.13 -0.04 0.88 0.55 1nwaA1 HIS 76 H 0.14 0.39 0.05 -0.55 8.41 8.45 1nwaA1 HIS 76 HA 0.11 0.08 0.71 -0.75 4.63 4.77 1nwaA1 HIS 76 HB2 0.17 0.09 0.18 -0.04 3.26 3.66 1nwaA1 HIS 76 HB3 0.06 -0.06 -0.08 -0.04 3.20 3.07 1nwaA1 HIS 76 HD2 -0.01 0.08 -0.14 -0.04 6.97 6.86 1nwaA1 HIS 76 HE1 -1.82 -0.07 -0.17 -0.04 7.75 5.65 1nwaA1 ASP 77 H 0.10 0.10 0.15 -0.55 8.40 8.21 1nwaA1 ASP 77 HA 0.03 0.24 0.73 -0.75 4.63 4.87 1nwaA1 ASP 77 HB2 0.27 0.06 0.15 -0.04 2.71 3.14 1nwaA1 ASP 77 HB3 0.09 -0.06 0.26 -0.04 2.70 2.95 1nwaA1 PRO 78 HA -0.13 0.14 0.52 -0.51 4.44 4.46 1nwaA1 PRO 78 HB2 -0.07 -0.13 0.20 -0.04 2.28 2.24 1nwaA1 PRO 78 HB3 -0.18 0.08 0.08 -0.04 2.02 1.96 1nwaA1 PRO 78 HG2 -0.38 0.00 -0.05 -0.04 2.03 1.56 1nwaA1 PRO 78 HG3 -0.46 0.10 0.11 -0.04 2.03 1.74 1nwaA1 PRO 78 HD2 -0.31 0.03 0.24 -0.04 3.68 3.60 1nwaA1 PRO 78 HD3 -0.28 0.56 0.40 -0.04 3.65 4.29 1nwaA1 THR 79 H -0.07 0.09 -0.48 -0.55 8.28 7.27 1nwaA1 THR 79 HA -0.07 0.27 0.80 -0.75 4.39 4.64 1nwaA1 THR 79 HB -0.05 0.05 -0.09 -0.04 4.32 4.19 1nwaA1 THR 79 HG23 -0.14 -0.02 -0.26 -0.04 1.22 0.76 1nwaA1 THR 80 H 0.01 0.21 -0.10 -0.55 8.28 7.85 1nwaA1 THR 80 HA 0.02 0.14 0.80 -0.75 4.39 4.59 1nwaA1 THR 80 HB 0.04 0.03 -0.11 -0.04 4.32 4.23 1nwaA1 THR 80 HG23 0.04 -0.03 -0.13 -0.04 1.22 1.06 1nwaA1 LYS 81 H 0.02 0.17 0.09 -0.55 8.42 8.15 1nwaA1 LYS 81 HA 0.04 0.07 0.41 -0.75 4.32 4.08 1nwaA1 LYS 81 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 1nwaA1 LYS 81 HB3 0.02 -0.00 -0.03 -0.04 1.79 1.74 1nwaA1 LYS 81 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 1nwaA1 LYS 81 HG3 0.01 0.04 -0.01 -0.04 1.46 1.47 1nwaA1 LYS 81 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1nwaA1 LYS 81 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1nwaA1 LYS 81 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1nwaA1 LYS 81 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1nwaA1 ASP 82 H 0.06 0.14 0.17 -0.55 8.40 8.23 1nwaA1 ASP 82 HA 0.08 -0.00 0.16 -0.75 4.63 4.12 1nwaA1 ASP 82 HB2 0.04 0.17 -0.29 -0.04 2.71 2.59 1nwaA1 ASP 82 HB3 0.05 -0.19 -0.14 -0.04 2.70 2.38 1nwaA1 ARG 83 H 0.09 0.36 -0.36 -0.55 8.46 8.00 1nwaA1 ARG 83 HA 0.11 0.16 0.54 -0.75 4.34 4.39 1nwaA1 ARG 83 HB2 0.05 -0.03 0.07 -0.04 1.90 1.94 1nwaA1 ARG 83 HB3 0.05 0.06 -0.50 -0.04 1.80 1.36 1nwaA1 ARG 83 HG2 0.04 -0.11 -0.40 -0.04 1.67 1.16 1nwaA1 ARG 83 HG3 0.02 0.15 -0.26 -0.04 1.67 1.53 1nwaA1 ARG 83 HD2 0.03 -0.08 -0.13 -0.04 3.22 3.01 1nwaA1 ARG 83 HD3 0.02 0.03 -0.10 -0.04 3.22 3.13 1nwaA1 GLN 84 H -0.01 0.62 0.13 -0.55 8.47 8.66 1nwaA1 GLN 84 HA 0.06 0.13 0.58 -0.75 4.36 4.37 1nwaA1 GLN 84 HB2 0.14 0.24 -0.05 -0.04 2.15 2.44 1nwaA1 GLN 84 HB3 0.03 -0.24 0.21 -0.04 2.02 1.98 1nwaA1 GLN 84 HG2 0.09 0.16 0.18 -0.04 2.40 2.79 1nwaA1 GLN 84 HG3 -0.08 -0.09 -0.10 -0.04 2.39 2.08 1nwaA1 GLN 84 HE21 0.17 0.35 0.20 -0.04 6.97 7.65 1nwaA1 GLN 84 HE22 0.23 0.06 0.07 -0.04 7.69 8.00 1nwaA1 GLY 85 H 0.03 0.17 0.09 -0.55 8.43 8.18 1nwaA1 GLY 85 HA2 0.03 0.09 0.37 -0.51 4.01 3.99 1nwaA1 GLY 85 HA3 0.01 0.01 0.58 -0.51 4.01 4.10 1nwaA1 ASN 86 H 0.03 0.11 0.22 -0.55 8.53 8.34 1nwaA1 ASN 86 HA -0.01 0.18 0.62 -0.75 4.76 4.80 1nwaA1 ASN 86 HB2 0.04 -0.02 0.10 -0.04 2.88 2.96 1nwaA1 ASN 86 HB3 -0.01 0.00 0.15 -0.04 2.79 2.89 1nwaA1 ASN 86 HD21 0.04 0.03 0.00 -0.04 7.03 7.06 1nwaA1 ASN 86 HD22 0.07 -0.00 0.03 -0.04 7.74 7.79 1nwaA1 ASP 87 H -0.12 0.49 -0.08 -0.55 8.40 8.13 1nwaA1 ASP 87 HA -0.36 0.09 0.77 -0.75 4.63 4.37 1nwaA1 ASP 87 HB2 -0.50 0.09 0.25 -0.04 2.71 2.50 1nwaA1 ASP 87 HB3 -1.95 -0.02 -0.00 -0.04 2.70 0.69 1nwaA1 ARG 88 H -0.08 0.21 0.17 -0.55 8.46 8.21 1nwaA1 ARG 88 HA 0.08 0.21 0.93 -0.75 4.34 4.80 1nwaA1 ARG 88 HB2 0.03 -0.04 0.13 -0.04 1.90 1.97 1nwaA1 ARG 88 HB3 0.04 0.03 0.01 -0.04 1.80 1.84 1nwaA1 ARG 88 HG2 0.01 0.06 -0.19 -0.04 1.67 1.51 1nwaA1 ARG 88 HG3 -0.02 0.08 -0.30 -0.04 1.67 1.39 1nwaA1 ARG 88 HD2 0.00 -0.04 0.00 -0.04 3.22 3.15 1nwaA1 ARG 88 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1nwaA1 GLY 89 H 0.16 0.87 0.28 -0.55 8.43 9.19 1nwaA1 GLY 89 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 1nwaA1 GLY 89 HA3 0.07 0.12 0.82 -0.51 4.01 4.51 1nwaA1 THR 90 H -0.02 0.20 0.14 -0.55 8.28 8.06 1nwaA1 THR 90 HA 0.02 0.04 0.38 -0.75 4.39 4.08 1nwaA1 THR 90 HB 0.01 0.11 0.04 -0.04 4.32 4.44 1nwaA1 THR 90 HG23 0.00 -0.00 0.06 -0.04 1.22 1.24 1nwaA1 SER 91 H -0.18 0.04 -0.42 -0.55 8.46 7.36 1nwaA1 SER 91 HA -0.12 0.31 0.43 -0.75 4.49 4.36 1nwaA1 SER 91 HB2 -1.20 0.00 -0.15 -0.04 3.95 2.56 1nwaA1 SER 91 HB3 -0.66 -0.07 -0.03 -0.04 3.93 3.13 1nwaA1 TYR 92 H -0.07 0.48 -0.63 -0.55 8.29 7.51 1nwaA1 TYR 92 HA 0.00 0.09 0.58 -0.75 4.56 4.48 1nwaA1 TYR 92 HB2 0.01 0.16 -0.28 -0.04 3.06 2.91 1nwaA1 TYR 92 HB3 0.02 -0.09 -0.03 -0.04 2.98 2.85 1nwaA1 TYR 92 HD2 -0.05 0.01 -0.57 -0.04 7.15 6.49 1nwaA1 TYR 92 HE2 -0.15 0.07 -0.15 -0.04 6.85 6.58 1nwaA1 ARG 93 H 0.06 0.33 -0.29 -0.55 8.46 8.01 1nwaA1 ARG 93 HA 0.11 0.01 0.29 -0.75 4.34 4.00 1nwaA1 ARG 93 HB2 0.07 -0.00 0.10 -0.04 1.90 2.02 1nwaA1 ARG 93 HB3 0.07 -0.07 0.12 -0.04 1.80 1.87 1nwaA1 ARG 93 HG2 0.08 0.12 -0.02 -0.04 1.67 1.81 1nwaA1 ARG 93 HG3 0.08 -0.00 -0.43 -0.04 1.67 1.27 1nwaA1 ARG 93 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.21 1nwaA1 ARG 93 HD3 0.06 -0.05 0.03 -0.04 3.22 3.23 1nwaA1 SER 94 H 0.11 0.11 0.16 -0.55 8.46 8.29 1nwaA1 SER 94 HA 0.12 0.35 0.68 -0.75 4.49 4.89 1nwaA1 SER 94 HB2 0.27 0.08 0.10 -0.04 3.95 4.37 1nwaA1 SER 94 HB3 0.15 -0.06 0.11 -0.04 3.93 4.09 1nwaA1 ALA 95 H 0.08 0.71 0.42 -0.55 8.40 9.07 1nwaA1 ALA 95 HA -0.12 0.19 0.83 -0.75 4.34 4.49 1nwaA1 ALA 95 HB3 -0.52 0.00 -0.16 -0.04 1.41 0.69 1nwaA1 ILE 96 H -0.24 0.86 0.33 -0.55 8.25 8.65 1nwaA1 ILE 96 HA -0.32 0.16 0.91 -0.75 4.18 4.18 1nwaA1 ILE 96 HB -0.00 0.01 0.21 -0.04 1.89 2.07 1nwaA1 ILE 96 HG12 -0.44 0.01 0.02 -0.04 1.49 1.03 1nwaA1 ILE 96 HG13 -0.02 -0.02 -0.27 -0.04 1.21 0.85 1nwaA1 ILE 96 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.79 1nwaA1 ILE 96 HD13 0.10 -0.00 -0.04 -0.04 0.88 0.90 1nwaA1 PHE 97 H -0.07 0.68 0.21 -0.55 8.34 8.60 1nwaA1 PHE 97 HA -0.14 0.44 0.88 -0.75 4.62 5.05 1nwaA1 PHE 97 HB2 -0.13 -0.02 0.11 -0.04 3.15 3.07 1nwaA1 PHE 97 HB3 -0.24 -0.06 -0.09 -0.04 3.06 2.63 1nwaA1 PHE 97 HD2 -0.05 0.05 -0.30 -0.04 7.28 6.95 1nwaA1 PHE 97 HE2 0.02 0.05 -0.21 -0.04 7.38 7.20 1nwaA1 PHE 97 HZ 0.04 0.06 -0.12 -0.04 7.32 7.25 1nwaA1 TYR 98 H -0.21 0.49 0.18 -0.55 8.29 8.20 1nwaA1 TYR 98 HA -0.01 0.10 0.55 -0.75 4.56 4.46 1nwaA1 TYR 98 HB2 -0.00 -0.16 0.01 -0.04 3.06 2.87 1nwaA1 TYR 98 HB3 0.05 0.08 -0.16 -0.04 2.98 2.91 1nwaA1 TYR 98 HD2 0.01 0.00 -0.27 -0.04 7.15 6.85 1nwaA1 TYR 98 HE2 0.01 0.09 -0.27 -0.04 6.85 6.64 1nwaA1 PHE 99 H 0.22 0.11 0.26 -0.55 8.34 8.38 1nwaA1 PHE 99 HA 0.00 0.22 0.74 -0.75 4.62 4.82 1nwaA1 PHE 99 HB2 -0.03 -0.02 0.16 -0.04 3.15 3.22 1nwaA1 PHE 99 HB3 -0.03 0.03 0.10 -0.04 3.06 3.12 1nwaA1 PHE 99 HD2 -0.01 0.04 0.04 -0.04 7.28 7.31 1nwaA1 PHE 99 HE2 -0.03 -0.05 -0.24 -0.04 7.38 7.01 1nwaA1 PHE 99 HZ -0.09 0.01 -0.17 -0.04 7.32 7.03 1nwaA1 ASP 100 H 0.23 0.09 0.09 -0.55 8.40 8.26 1nwaA1 ASP 100 HA 0.13 0.25 0.55 -0.75 4.63 4.80 1nwaA1 ASP 100 HB2 0.03 -0.06 0.21 -0.04 2.71 2.84 1nwaA1 ASP 100 HB3 0.06 0.29 0.01 -0.04 2.70 3.02 1nwaA1 GLU 101 H 0.03 0.26 0.16 -0.55 8.60 8.51 1nwaA1 GLU 101 HA -0.12 0.12 0.46 -0.75 4.29 3.99 1nwaA1 GLU 101 HB2 -0.00 0.07 0.14 -0.04 2.09 2.26 1nwaA1 GLU 101 HB3 -0.01 0.00 0.10 -0.04 1.99 2.04 1nwaA1 GLU 101 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 1nwaA1 GLU 101 HG3 -0.05 -0.04 -0.09 -0.04 2.34 2.11 1nwaA1 GLN 102 H -0.03 0.12 -0.12 -0.55 8.47 7.89 1nwaA1 GLN 102 HA -0.03 0.14 0.51 -0.75 4.36 4.22 1nwaA1 GLN 102 HB2 -0.02 0.06 0.10 -0.04 2.15 2.26 1nwaA1 GLN 102 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 1nwaA1 GLN 102 HG2 0.00 -0.05 -0.15 -0.04 2.40 2.16 1nwaA1 GLN 102 HG3 0.00 0.03 0.06 -0.04 2.39 2.44 1nwaA1 GLN 102 HE21 0.02 0.06 0.01 -0.04 6.97 7.02 1nwaA1 GLN 102 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1nwaA1 GLN 103 H -0.09 0.08 -0.17 -0.55 8.47 7.75 1nwaA1 GLN 103 HA -0.20 0.06 0.42 -0.75 4.36 3.89 1nwaA1 GLN 103 HB2 -0.03 -0.05 0.20 -0.04 2.15 2.23 1nwaA1 GLN 103 HB3 -0.16 0.07 0.04 -0.04 2.02 1.93 1nwaA1 GLN 103 HG2 -1.21 0.02 0.07 -0.04 2.40 1.23 1nwaA1 GLN 103 HG3 -0.26 -0.03 0.10 -0.04 2.39 2.16 1nwaA1 GLN 103 HE21 0.11 0.74 0.28 -0.04 6.97 8.06 1nwaA1 GLN 103 HE22 -0.22 -0.09 0.07 -0.04 7.69 7.42 1nwaA1 LYS 104 H -0.22 0.40 -0.15 -0.55 8.42 7.90 1nwaA1 LYS 104 HA -0.31 0.05 0.39 -0.75 4.32 3.69 1nwaA1 LYS 104 HB2 -1.63 -0.01 0.04 -0.04 1.87 0.23 1nwaA1 LYS 104 HB3 -0.42 0.12 0.14 -0.04 1.79 1.59 1nwaA1 LYS 104 HG2 -0.25 -0.01 -0.26 -0.04 1.46 0.90 1nwaA1 LYS 104 HG3 -0.53 0.02 -0.03 -0.04 1.46 0.87 1nwaA1 LYS 104 HD2 -0.45 -0.01 -0.04 -0.04 1.69 1.14 1nwaA1 LYS 104 HD3 -0.22 -0.01 -0.03 -0.04 1.68 1.38 1nwaA1 LYS 104 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1nwaA1 LYS 104 HE3 -0.05 0.06 -0.03 -0.04 2.99 2.93 1nwaA1 ARG 105 H -0.10 0.51 -0.14 -0.55 8.46 8.17 1nwaA1 ARG 105 HA -0.05 0.04 0.42 -0.75 4.34 3.99 1nwaA1 ARG 105 HB2 -0.02 0.05 0.21 -0.04 1.90 2.09 1nwaA1 ARG 105 HB3 -0.02 -0.02 0.05 -0.04 1.80 1.77 1nwaA1 ARG 105 HG2 -0.05 -0.02 0.04 -0.04 1.67 1.60 1nwaA1 ARG 105 HG3 -0.07 0.17 0.11 -0.04 1.67 1.83 1nwaA1 ARG 105 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1nwaA1 ARG 105 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 1nwaA1 ILE 106 H 0.05 0.66 -0.04 -0.55 8.25 8.37 1nwaA1 ILE 106 HA 0.06 0.02 0.40 -0.75 4.18 3.91 1nwaA1 ILE 106 HB 0.30 0.05 0.13 -0.04 1.89 2.33 1nwaA1 ILE 106 HG12 0.09 -0.01 0.03 -0.04 1.49 1.55 1nwaA1 ILE 106 HG13 0.07 0.10 0.08 -0.04 1.21 1.42 1nwaA1 ILE 106 HG23 0.17 -0.03 -0.11 -0.04 0.93 0.92 1nwaA1 ILE 106 HD13 0.13 -0.05 -0.05 -0.04 0.88 0.87 1nwaA1 ALA 107 H 0.14 0.63 -0.19 -0.55 8.40 8.44 1nwaA1 ALA 107 HA 0.10 -0.01 0.40 -0.75 4.34 4.08 1nwaA1 ALA 107 HB3 0.13 0.03 0.10 -0.04 1.41 1.62 1nwaA1 LEU 108 H 0.01 0.55 -0.09 -0.55 8.37 8.29 1nwaA1 LEU 108 HA -0.01 0.05 0.49 -0.75 4.35 4.12 1nwaA1 LEU 108 HB2 -0.03 0.06 0.17 -0.04 1.64 1.80 1nwaA1 LEU 108 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1nwaA1 LEU 108 HG -0.02 0.08 0.09 -0.04 1.64 1.74 1nwaA1 LEU 108 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1nwaA1 LEU 108 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1nwaA1 ASP 109 H 0.00 0.69 -0.04 -0.55 8.40 8.50 1nwaA1 ASP 109 HA -0.03 0.02 0.46 -0.75 4.63 4.32 1nwaA1 ASP 109 HB2 0.01 0.08 0.19 -0.04 2.71 2.95 1nwaA1 ASP 109 HB3 -0.00 0.00 -0.03 -0.04 2.70 2.63 1nwaA1 THR 110 H 0.01 0.62 -0.19 -0.55 8.28 8.17 1nwaA1 THR 110 HA -0.05 -0.01 0.45 -0.75 4.39 4.02 1nwaA1 THR 110 HB 0.10 0.13 0.15 -0.04 4.32 4.66 1nwaA1 THR 110 HG23 0.07 -0.02 -0.12 -0.04 1.22 1.11 1nwaA1 ILE 111 H -0.08 0.56 -0.06 -0.55 8.25 8.12 1nwaA1 ILE 111 HA -0.55 0.00 0.47 -0.75 4.18 3.35 1nwaA1 ILE 111 HB -0.10 0.09 0.20 -0.04 1.89 2.04 1nwaA1 ILE 111 HG12 -0.24 -0.05 0.03 -0.04 1.49 1.19 1nwaA1 ILE 111 HG13 0.00 0.04 0.08 -0.04 1.21 1.29 1nwaA1 ILE 111 HG23 -0.19 -0.01 -0.06 -0.04 0.93 0.62 1nwaA1 ILE 111 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.82 1nwaA1 ALA 112 H -0.11 0.54 -0.21 -0.55 8.40 8.07 1nwaA1 ALA 112 HA -0.12 0.00 0.42 -0.75 4.34 3.88 1nwaA1 ALA 112 HB3 -0.06 0.02 0.13 -0.04 1.41 1.45 1nwaA1 ASP 113 H -0.12 0.51 -0.12 -0.55 8.40 8.12 1nwaA1 ASP 113 HA -0.07 0.01 0.47 -0.75 4.63 4.29 1nwaA1 ASP 113 HB2 -0.10 0.13 0.21 -0.04 2.71 2.91 1nwaA1 ASP 113 HB3 -0.05 -0.00 0.03 -0.04 2.70 2.63 1nwaA1 VAL 114 H -0.37 0.61 -0.06 -0.55 8.24 7.87 1nwaA1 VAL 114 HA -0.60 0.01 0.43 -0.75 4.13 3.22 1nwaA1 VAL 114 HB -0.88 0.08 0.21 -0.04 2.12 1.50 1nwaA1 VAL 114 HG13 -1.94 -0.01 -0.09 -0.04 0.97 -1.12 1nwaA1 VAL 114 HG23 -1.14 0.04 -0.00 -0.04 0.95 -0.19 1nwaA1 GLU 115 H -0.32 0.64 -0.07 -0.55 8.60 8.30 1nwaA1 GLU 115 HA -0.19 0.01 0.41 -0.75 4.29 3.77 1nwaA1 GLU 115 HB2 -0.15 0.11 0.18 -0.04 2.09 2.18 1nwaA1 GLU 115 HB3 -0.11 -0.05 0.03 -0.04 1.99 1.81 1nwaA1 GLU 115 HG2 -0.22 0.00 0.09 -0.04 2.34 2.17 1nwaA1 GLU 115 HG3 -0.30 0.00 0.14 -0.04 2.34 2.14 1nwaA1 ALA 116 H -0.11 0.49 -0.17 -0.55 8.40 8.06 1nwaA1 ALA 116 HA -0.04 0.00 0.35 -0.75 4.34 3.91 1nwaA1 ALA 116 HB3 -0.04 -0.00 0.12 -0.04 1.41 1.45 1nwaA1 SER 117 H -0.02 0.38 -0.38 -0.55 8.46 7.90 1nwaA1 SER 117 HA 0.05 0.02 0.46 -0.75 4.49 4.27 1nwaA1 SER 117 HB2 0.16 -0.02 0.15 -0.04 3.95 4.20 1nwaA1 SER 117 HB3 0.13 0.10 0.17 -0.04 3.93 4.29 1nwaA1 GLY 118 H 0.04 0.36 -0.29 -0.55 8.43 7.99 1nwaA1 GLY 118 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1nwaA1 GLY 118 HA3 0.04 0.05 0.51 -0.51 4.01 4.09 1nwaA1 LEU 119 H 0.23 0.05 -0.30 -0.55 8.37 7.81 1nwaA1 LEU 119 HA 0.04 0.12 0.42 -0.75 4.35 4.17 1nwaA1 LEU 119 HB2 0.00 -0.06 0.05 -0.04 1.64 1.59 1nwaA1 LEU 119 HB3 -0.13 0.08 0.12 -0.04 1.64 1.66 1nwaA1 LEU 119 HG 0.11 0.03 -0.07 -0.04 1.64 1.67 1nwaA1 LEU 119 HD13 0.07 0.01 0.13 -0.04 0.93 1.10 1nwaA1 LEU 119 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.86 1nwaA1 TRP 120 H 0.31 0.04 -0.13 -0.55 7.97 7.64 1nwaA1 TRP 120 HA -0.72 0.17 0.67 -0.75 4.62 3.99 1nwaA1 TRP 120 HB2 -0.41 0.00 0.03 -0.04 3.23 2.81 1nwaA1 TRP 120 HB3 -0.59 -0.02 0.03 -0.04 3.23 2.60 1nwaA1 TRP 120 HD1 -1.41 -0.08 0.11 -0.04 7.22 5.79 1nwaA1 TRP 120 HE1 -0.44 0.62 0.21 -0.04 10.20 10.54 1nwaA1 TRP 120 HE3 -0.24 -0.09 0.02 -0.04 7.59 7.24 1nwaA1 TRP 120 HZ2 0.06 0.12 -0.24 -0.04 7.44 7.34 1nwaA1 TRP 120 HZ3 -0.08 0.02 -0.11 -0.04 7.13 6.93 1nwaA1 TRP 120 HH2 0.01 -0.05 -0.40 -0.04 7.19 6.70 1nwaA1 PRO 121 HA 0.05 0.15 0.14 -0.51 4.44 4.27 1nwaA1 PRO 121 HB2 0.05 -0.01 0.00 -0.04 2.28 2.28 1nwaA1 PRO 121 HB3 0.11 0.02 0.09 -0.04 2.02 2.20 1nwaA1 PRO 121 HG2 0.05 -0.05 0.04 -0.04 2.03 2.04 1nwaA1 PRO 121 HG3 0.32 0.04 0.08 -0.04 2.03 2.42 1nwaA1 PRO 121 HD2 -0.28 0.07 0.16 -0.04 3.68 3.59 1nwaA1 PRO 121 HD3 -0.36 0.19 0.23 -0.04 3.65 3.67 1nwaA1 GLY 122 H -0.03 0.25 -0.42 -0.55 8.43 7.68 1nwaA1 GLY 122 HA2 -0.02 0.08 0.47 -0.51 4.01 4.03 1nwaA1 GLY 122 HA3 -0.02 0.04 0.20 -0.51 4.01 3.72 1nwaA1 LYS 123 H -0.04 0.09 0.11 -0.55 8.42 8.03 1nwaA1 LYS 123 HA -0.09 0.02 0.40 -0.75 4.32 3.90 1nwaA1 LYS 123 HB2 -0.04 -0.02 0.11 -0.04 1.87 1.88 1nwaA1 LYS 123 HB3 -0.04 -0.01 0.05 -0.04 1.79 1.75 1nwaA1 LYS 123 HG2 -0.06 0.21 -0.34 -0.04 1.46 1.22 1nwaA1 LYS 123 HG3 -0.07 -0.04 0.04 -0.04 1.46 1.35 1nwaA1 LYS 123 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.57 1nwaA1 LYS 123 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.52 1nwaA1 LYS 123 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1nwaA1 LYS 123 HE3 -0.03 0.10 -0.05 -0.04 2.99 2.97 1nwaA1 VAL 124 H -0.17 0.09 0.18 -0.55 8.24 7.79 1nwaA1 VAL 124 HA -0.18 0.16 0.58 -0.75 4.13 3.94 1nwaA1 VAL 124 HB -0.24 -0.02 0.18 -0.04 2.12 2.00 1nwaA1 VAL 124 HG13 -0.18 0.00 -0.03 -0.04 0.97 0.72 1nwaA1 VAL 124 HG23 -0.55 0.01 0.04 -0.04 0.95 0.41 1nwaA1 VAL 125 H -0.05 0.69 0.34 -0.55 8.24 8.68 1nwaA1 VAL 125 HA -0.02 0.17 0.74 -0.75 4.13 4.27 1nwaA1 VAL 125 HB 0.01 -0.09 0.04 -0.04 2.12 2.04 1nwaA1 VAL 125 HG13 -0.02 0.04 -0.20 -0.04 0.97 0.75 1nwaA1 VAL 125 HG23 0.02 -0.01 -0.41 -0.04 0.95 0.51 1nwaA1 THR 126 H 0.03 0.05 -0.07 -0.55 8.28 7.74 1nwaA1 THR 126 HA 0.10 0.14 0.33 -0.75 4.39 4.21 1nwaA1 THR 126 HB 0.16 -0.03 -0.03 -0.04 4.32 4.37 1nwaA1 THR 126 HG23 0.23 0.02 -0.30 -0.04 1.22 1.13 1nwaA1 GLU 127 H 0.02 0.57 0.41 -0.55 8.60 9.06 1nwaA1 GLU 127 HA 0.02 0.05 0.62 -0.75 4.29 4.23 1nwaA1 GLU 127 HB2 0.02 0.04 0.16 -0.04 2.09 2.27 1nwaA1 GLU 127 HB3 -0.07 -0.01 0.26 -0.04 1.99 2.14 1nwaA1 GLU 127 HG2 -0.02 -0.07 -0.29 -0.04 2.34 1.92 1nwaA1 GLU 127 HG3 0.04 0.01 -0.04 -0.04 2.34 2.32 1nwaA1 VAL 128 H 0.05 0.22 0.15 -0.55 8.24 8.11 1nwaA1 VAL 128 HA 0.05 0.27 0.89 -0.75 4.13 4.59 1nwaA1 VAL 128 HB 0.07 -0.01 0.18 -0.04 2.12 2.32 1nwaA1 VAL 128 HG13 0.14 -0.01 -0.03 -0.04 0.97 1.02 1nwaA1 VAL 128 HG23 0.07 0.02 -0.17 -0.04 0.95 0.83 1nwaA1 SER 129 H 0.07 0.62 0.28 -0.55 8.46 8.88 1nwaA1 SER 129 HA 0.13 0.19 0.95 -0.75 4.49 5.00 1nwaA1 SER 129 HB2 0.29 -0.03 -0.10 -0.04 3.95 4.07 1nwaA1 SER 129 HB3 0.09 0.09 0.01 -0.04 3.93 4.08 1nwaA1 PRO 130 HA -1.37 0.06 0.53 -0.51 4.44 3.15 1nwaA1 PRO 130 HB2 -0.23 0.13 -0.10 -0.04 2.28 2.04 1nwaA1 PRO 130 HB3 -0.34 -0.02 0.07 -0.04 2.02 1.69 1nwaA1 PRO 130 HG2 -0.10 0.04 0.06 -0.04 2.03 1.99 1nwaA1 PRO 130 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 1nwaA1 PRO 130 HD2 -0.04 0.11 0.21 -0.04 3.68 3.92 1nwaA1 PRO 130 HD3 0.00 0.13 0.20 -0.04 3.65 3.94 1nwaA1 ALA 131 H -0.51 0.64 0.19 -0.55 8.40 8.17 1nwaA1 ALA 131 HA -0.31 -0.03 0.32 -0.75 4.34 3.56 1nwaA1 ALA 131 HB3 -0.79 0.02 -0.18 -0.04 1.41 0.42 1nwaA1 GLY 132 H -0.29 0.07 0.05 -0.55 8.43 7.71 1nwaA1 GLY 132 HA2 -0.11 0.19 0.69 -0.51 4.01 4.27 1nwaA1 GLY 132 HA3 -0.12 -0.00 0.36 -0.51 4.01 3.74 1nwaA1 ASP 133 H -0.08 0.12 0.10 -0.55 8.40 8.00 1nwaA1 ASP 133 HA -0.29 0.05 0.32 -0.75 4.63 3.96 1nwaA1 ASP 133 HB2 -0.04 0.00 0.02 -0.04 2.71 2.65 1nwaA1 ASP 133 HB3 -1.21 0.00 -0.07 -0.04 2.70 1.38 1nwaA1 PHE 134 H -0.36 0.19 0.12 -0.55 8.34 7.74 1nwaA1 PHE 134 HA -0.27 0.21 0.73 -0.75 4.62 4.54 1nwaA1 PHE 134 HB2 -0.12 0.07 -0.10 -0.04 3.15 2.95 1nwaA1 PHE 134 HB3 -0.16 -0.02 0.08 -0.04 3.06 2.92 1nwaA1 PHE 134 HD2 -0.06 -0.01 -0.27 -0.04 7.28 6.90 1nwaA1 PHE 134 HE2 -0.01 -0.01 -0.45 -0.04 7.38 6.87 1nwaA1 PHE 134 HZ -0.04 0.03 -0.51 -0.04 7.32 6.76 1nwaA1 TRP 135 H -0.42 0.71 0.16 -0.55 7.97 7.87 1nwaA1 TRP 135 HA -0.06 0.07 0.77 -0.75 4.62 4.65 1nwaA1 TRP 135 HB2 -0.13 -0.02 0.19 -0.04 3.23 3.23 1nwaA1 TRP 135 HB3 -0.02 0.18 0.05 -0.04 3.23 3.40 1nwaA1 TRP 135 HD1 -0.68 0.10 -0.11 -0.04 7.22 6.49 1nwaA1 TRP 135 HE1 0.06 0.11 -0.14 -0.04 10.20 10.19 1nwaA1 TRP 135 HE3 0.00 0.13 0.07 -0.04 7.59 7.75 1nwaA1 TRP 135 HZ2 0.03 0.10 0.01 -0.04 7.44 7.54 1nwaA1 TRP 135 HZ3 0.02 0.08 0.05 -0.04 7.13 7.24 1nwaA1 TRP 135 HH2 0.02 0.08 0.04 -0.04 7.19 7.29 1nwaA1 GLU 136 H 0.13 0.15 0.13 -0.55 8.60 8.47 1nwaA1 GLU 136 HA -0.03 0.07 0.40 -0.75 4.29 3.98 1nwaA1 GLU 136 HB2 0.17 -0.02 0.10 -0.04 2.09 2.30 1nwaA1 GLU 136 HB3 0.13 -0.04 0.11 -0.04 1.99 2.15 1nwaA1 GLU 136 HG2 0.08 0.28 -0.07 -0.04 2.34 2.58 1nwaA1 GLU 136 HG3 0.13 -0.00 0.08 -0.04 2.34 2.51 1nwaA1 ALA 137 H -0.14 0.56 0.39 -0.55 8.40 8.67 1nwaA1 ALA 137 HA 0.21 0.06 0.53 -0.75 4.34 4.38 1nwaA1 ALA 137 HB3 -0.18 -0.04 -0.07 -0.04 1.41 1.08 1nwaA1 GLU 138 H 0.31 -0.01 0.15 -0.55 8.60 8.51 1nwaA1 GLU 138 HA 0.14 0.19 0.43 -0.75 4.29 4.30 1nwaA1 GLU 138 HB2 0.35 -0.09 0.10 -0.04 2.09 2.41 1nwaA1 GLU 138 HB3 0.16 0.03 0.11 -0.04 1.99 2.25 1nwaA1 GLU 138 HG2 0.19 0.03 0.09 -0.04 2.34 2.62 1nwaA1 GLU 138 HG3 0.19 0.13 0.11 -0.04 2.34 2.74 1nwaA1 PRO 139 HA 0.06 0.11 0.47 -0.51 4.44 4.56 1nwaA1 PRO 139 HB2 0.04 0.01 0.07 -0.04 2.28 2.36 1nwaA1 PRO 139 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 1nwaA1 PRO 139 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 1nwaA1 PRO 139 HG3 0.05 0.09 0.12 -0.04 2.03 2.25 1nwaA1 PRO 139 HD2 0.08 0.06 0.23 -0.04 3.68 4.00 1nwaA1 PRO 139 HD3 0.09 0.19 0.23 -0.04 3.65 4.12 1nwaA1 GLU 140 H 0.04 0.06 -0.23 -0.55 8.60 7.93 1nwaA1 GLU 140 HA 0.04 0.15 0.29 -0.75 4.29 4.01 1nwaA1 GLU 140 HB2 -0.05 0.00 0.06 -0.04 2.09 2.05 1nwaA1 GLU 140 HB3 -0.01 0.00 0.07 -0.04 1.99 2.00 1nwaA1 GLU 140 HG2 -0.07 -0.10 -0.04 -0.04 2.34 2.09 1nwaA1 GLU 140 HG3 -0.71 0.06 -0.34 -0.04 2.34 1.31 1nwaA1 HIS 141 H 0.13 0.30 -0.44 -0.55 8.41 7.85 1nwaA1 HIS 141 HA 0.27 0.13 0.72 -0.75 4.63 5.00 1nwaA1 HIS 141 HB2 0.07 0.11 -0.01 -0.04 3.26 3.39 1nwaA1 HIS 141 HB3 0.07 -0.08 0.04 -0.04 3.20 3.19 1nwaA1 HIS 141 HD2 0.14 -0.09 0.01 -0.04 6.97 6.98 1nwaA1 HIS 141 HE1 -0.52 0.03 -0.03 -0.04 7.75 7.19 1nwaA1 GLN 142 H 0.09 0.39 -0.20 -0.55 8.47 8.21 1nwaA1 GLN 142 HA 0.03 -0.06 0.62 -0.75 4.36 4.19 1nwaA1 GLN 142 HB2 0.03 0.15 0.14 -0.04 2.15 2.43 1nwaA1 GLN 142 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 1nwaA1 GLN 142 HG2 0.05 0.13 -0.11 -0.04 2.40 2.43 1nwaA1 GLN 142 HG3 0.04 0.01 -0.00 -0.04 2.39 2.39 1nwaA1 GLN 142 HE21 -0.01 0.28 0.21 -0.04 6.97 7.41 1nwaA1 GLN 142 HE22 0.02 0.42 -0.06 -0.04 7.69 8.03 1nwaA1 ASP 143 H 0.06 0.10 0.16 -0.55 8.40 8.17 1nwaA1 ASP 143 HA 0.04 -0.00 0.27 -0.75 4.63 4.19 1nwaA1 ASP 143 HB2 -0.04 0.19 -0.07 -0.04 2.71 2.75 1nwaA1 ASP 143 HB3 -0.03 -0.02 0.12 -0.04 2.70 2.73 1nwaA1 TYR 144 H 0.18 0.13 -0.27 -0.55 8.29 7.77 1nwaA1 TYR 144 HA -0.13 0.18 0.06 -0.75 4.56 3.92 1nwaA1 TYR 144 HB2 -0.30 0.13 -0.04 -0.04 3.06 2.80 1nwaA1 TYR 144 HB3 -0.32 -0.12 0.11 -0.04 2.98 2.60 1nwaA1 TYR 144 HD2 -0.40 0.16 -0.04 -0.04 7.15 6.83 1nwaA1 TYR 144 HE2 -0.46 -0.03 -0.00 -0.04 6.85 6.31 1nwaA1 LEU 145 H 0.16 0.07 -0.11 -0.55 8.37 7.94 1nwaA1 LEU 145 HA -0.06 0.27 0.24 -0.75 4.35 4.05 1nwaA1 LEU 145 HB2 0.16 -0.04 -0.04 -0.04 1.64 1.68 1nwaA1 LEU 145 HB3 0.10 0.11 -0.03 -0.04 1.64 1.78 1nwaA1 LEU 145 HG 0.42 -0.18 -0.12 -0.04 1.64 1.71 1nwaA1 LEU 145 HD13 0.29 0.05 -0.22 -0.04 0.93 1.01 1nwaA1 LEU 145 HD23 0.22 0.11 -0.22 -0.04 0.89 0.96 1nwaA1 GLN 146 H -0.03 0.04 -0.49 -0.55 8.47 7.44 1nwaA1 GLN 146 HA -0.04 0.11 0.54 -0.75 4.36 4.21 1nwaA1 GLN 146 HB2 -0.06 0.04 0.08 -0.04 2.15 2.17 1nwaA1 GLN 146 HB3 -0.07 0.03 -0.06 -0.04 2.02 1.87 1nwaA1 GLN 146 HG2 0.01 -0.08 -0.05 -0.04 2.40 2.24 1nwaA1 GLN 146 HG3 -0.01 0.00 -0.02 -0.04 2.39 2.32 1nwaA1 GLN 146 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 1nwaA1 GLN 146 HE22 0.03 -0.08 -0.15 -0.04 7.69 7.45 1nwaA1 ARG 147 H -0.28 0.43 -0.10 -0.55 8.46 7.96 1nwaA1 ARG 147 HA -0.33 0.04 0.49 -0.75 4.34 3.78 1nwaA1 ARG 147 HB2 -0.82 0.12 0.12 -0.04 1.90 1.27 1nwaA1 ARG 147 HB3 -1.03 -0.08 0.03 -0.04 1.80 0.68 1nwaA1 ARG 147 HG2 -0.26 -0.05 0.00 -0.04 1.67 1.32 1nwaA1 ARG 147 HG3 -0.23 0.02 0.03 -0.04 1.67 1.45 1nwaA1 ARG 147 HD2 -0.21 -0.07 -0.01 -0.04 3.22 2.88 1nwaA1 ARG 147 HD3 -0.13 -0.06 -0.02 -0.04 3.22 2.97 1nwaA1 TYR 148 H -0.40 0.50 -0.11 -0.55 8.29 7.73 1nwaA1 TYR 148 HA -0.18 0.15 0.81 -0.75 4.56 4.59 1nwaA1 TYR 148 HB2 -0.76 -0.02 0.17 -0.04 3.06 2.41 1nwaA1 TYR 148 HB3 -0.32 -0.08 0.07 -0.04 2.98 2.61 1nwaA1 TYR 148 HD2 -0.76 0.03 0.00 -0.04 7.15 6.38 1nwaA1 TYR 148 HE2 -0.19 0.01 -0.01 -0.04 6.85 6.62 1nwaA1 PRO 149 HA 0.00 0.24 0.42 -0.51 4.44 4.58 1nwaA1 PRO 149 HB2 0.00 -0.03 0.01 -0.04 2.28 2.22 1nwaA1 PRO 149 HB3 -0.01 0.11 0.11 -0.04 2.02 2.18 1nwaA1 PRO 149 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.94 1nwaA1 PRO 149 HG3 -0.03 0.07 0.01 -0.04 2.03 2.04 1nwaA1 PRO 149 HD2 -0.02 0.05 0.09 -0.04 3.68 3.75 1nwaA1 PRO 149 HD3 -0.10 0.31 -0.46 -0.04 3.65 3.37 1nwaA1 ASN 150 H 0.02 0.06 -0.34 -0.55 8.53 7.72 1nwaA1 ASN 150 HA 0.04 0.23 0.80 -0.75 4.76 5.07 1nwaA1 ASN 150 HB2 0.02 -0.03 0.02 -0.04 2.88 2.84 1nwaA1 ASN 150 HB3 0.03 -0.01 0.14 -0.04 2.79 2.91 1nwaA1 ASN 150 HD21 0.01 0.01 -0.03 -0.04 7.03 6.97 1nwaA1 ASN 150 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1nwaA1 GLY 151 H 0.04 0.43 -0.28 -0.55 8.43 8.08 1nwaA1 GLY 151 HA2 0.13 -0.02 0.36 -0.51 4.01 3.97 1nwaA1 GLY 151 HA3 0.15 0.05 0.27 -0.51 4.01 3.97 1nwaA1 TYR 152 H 0.46 0.03 0.13 -0.55 8.29 8.35 1nwaA1 TYR 152 HA 0.20 0.10 0.46 -0.75 4.56 4.56 1nwaA1 TYR 152 HB2 0.27 0.03 0.12 -0.04 3.06 3.43 1nwaA1 TYR 152 HB3 0.60 -0.07 0.12 -0.04 2.98 3.59 1nwaA1 TYR 152 HD2 0.24 -0.01 -0.09 -0.04 7.15 7.25 1nwaA1 TYR 152 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.72 1nwaA1 THR 153 H -0.31 0.35 0.25 -0.55 8.28 8.02 1nwaA1 THR 153 HA -0.28 -0.07 0.37 -0.75 4.39 3.66 1nwaA1 THR 153 HB 0.17 0.14 -0.11 -0.04 4.32 4.48 1nwaA1 THR 153 HG23 0.04 0.05 -0.09 -0.04 1.22 1.19 1nwaA1 CYS 154 H -0.24 0.05 0.15 -0.55 8.50 7.91 1nwaA1 CYS 154 HA -0.08 0.30 0.71 -0.75 4.58 4.76 1nwaA1 CYS 154 HB2 -0.02 0.04 0.23 -0.04 2.97 3.17 1nwaA1 CYS 154 HB3 -0.14 -0.04 -0.00 -0.04 2.97 2.75 1nwaA1 HIS 155 H 0.07 -0.05 0.09 -0.55 8.41 7.97 1nwaA1 HIS 155 HA 0.03 0.29 0.97 -0.75 4.63 5.16 1nwaA1 HIS 155 HB2 0.10 -0.14 0.02 -0.04 3.26 3.19 1nwaA1 HIS 155 HB3 0.05 0.17 -0.08 -0.04 3.20 3.29 1nwaA1 HIS 155 HD2 0.07 0.34 0.12 -0.04 6.97 7.45 1nwaA1 HIS 155 HE1 0.11 0.03 -0.20 -0.04 7.75 7.65 1nwaA1 PHE 156 H -0.17 0.53 0.25 -0.55 8.34 8.40 1nwaA1 PHE 156 HA 0.03 0.03 0.49 -0.75 4.62 4.42 1nwaA1 PHE 156 HB2 -0.04 0.01 0.03 -0.04 3.15 3.11 1nwaA1 PHE 156 HB3 -0.02 0.08 -0.20 -0.04 3.06 2.88 1nwaA1 PHE 156 HD2 -0.10 0.10 -0.41 -0.04 7.28 6.82 1nwaA1 PHE 156 HE2 -0.18 -0.02 -0.07 -0.04 7.38 7.07 1nwaA1 PHE 156 HZ -0.18 -0.04 -0.05 -0.04 7.32 7.00 1nwaA1 VAL 157 H 0.13 0.09 0.10 -0.55 8.24 8.01 1nwaA1 VAL 157 HA -0.15 0.23 0.49 -0.75 4.13 3.94 1nwaA1 VAL 157 HB 0.08 -0.06 0.11 -0.04 2.12 2.20 1nwaA1 VAL 157 HG13 0.05 -0.00 -0.27 -0.04 0.97 0.70 1nwaA1 VAL 157 HG23 0.13 -0.00 -0.04 -0.04 0.95 0.99 1nwaA1 ARG 158 H -0.32 0.80 0.33 -0.55 8.46 8.73 1nwaA1 ARG 158 HA -0.32 0.11 0.82 -0.75 4.34 4.20 1nwaA1 ARG 158 HB2 -0.85 0.18 0.31 -0.04 1.90 1.50 1nwaA1 ARG 158 HB3 -1.31 -0.15 0.10 -0.04 1.80 0.39 1nwaA1 ARG 158 HG2 -2.78 -0.04 0.02 -0.04 1.67 -1.16 1nwaA1 ARG 158 HG3 -0.85 -0.04 0.02 -0.04 1.67 0.76 1nwaA1 ARG 158 HD2 -1.32 0.03 -0.26 -0.04 3.22 1.63 1nwaA1 ARG 158 HD3 -0.88 0.23 -0.01 -0.04 3.22 2.52 1nwaA1 PRO 159 HA -0.03 0.11 0.33 -0.51 4.44 4.34 1nwaA1 PRO 159 HB2 -0.05 0.00 0.00 -0.04 2.28 2.19 1nwaA1 PRO 159 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1nwaA1 PRO 159 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 1nwaA1 PRO 159 HG3 -0.01 0.03 -0.03 -0.04 2.03 1.98 1nwaA1 PRO 159 HD2 -0.11 0.04 0.17 -0.04 3.68 3.74 1nwaA1 PRO 159 HD3 -0.06 0.51 0.07 -0.04 3.65 4.14 1nwaA1 GLY 160 H -0.22 0.06 -0.35 -0.55 8.43 7.37 1nwaA1 GLY 160 HA2 -0.06 0.10 0.45 -0.51 4.01 3.99 1nwaA1 GLY 160 HA3 -0.12 -0.00 0.26 -0.51 4.01 3.64 1nwaA1 TRP 161 H -0.18 0.39 -0.38 -0.55 7.97 7.25 1nwaA1 TRP 161 HA -1.37 0.07 0.59 -0.75 4.62 3.15 1nwaA1 TRP 161 HB2 -0.41 0.13 0.28 -0.04 3.23 3.20 1nwaA1 TRP 161 HB3 -0.88 0.05 0.13 -0.04 3.23 2.49 1nwaA1 TRP 161 HD1 -0.76 0.08 -0.35 -0.04 7.22 6.15 1nwaA1 TRP 161 HE1 -0.33 0.06 0.05 -0.04 10.20 9.94 1nwaA1 TRP 161 HE3 -0.12 0.18 0.12 -0.04 7.59 7.73 1nwaA1 TRP 161 HZ2 -0.12 -0.04 0.04 -0.04 7.44 7.29 1nwaA1 TRP 161 HZ3 -0.15 0.01 -0.44 -0.04 7.13 6.51 1nwaA1 TRP 161 HH2 -0.09 -0.13 0.01 -0.04 7.19 6.94 1nwaA1 ARG 162 H -0.11 0.49 -0.10 -0.55 8.46 8.18 1nwaA1 ARG 162 HA 0.23 0.06 0.71 -0.75 4.34 4.58 1nwaA1 ARG 162 HB2 0.07 0.13 -0.33 -0.04 1.90 1.72 1nwaA1 ARG 162 HB3 0.04 0.02 -0.10 -0.04 1.80 1.71 1nwaA1 ARG 162 HG2 0.11 0.03 -0.31 -0.04 1.67 1.46 1nwaA1 ARG 162 HG3 0.09 -0.03 -0.11 -0.04 1.67 1.58 1nwaA1 ARG 162 HD2 0.04 0.02 -0.10 -0.04 3.22 3.15 1nwaA1 ARG 162 HD3 0.05 -0.03 -0.25 -0.04 3.22 2.95 1nwaA1 LEU 163 H 0.23 0.14 0.04 -0.55 8.37 8.22 1nwaA1 LEU 163 HA 0.15 0.19 0.75 -0.75 4.35 4.69 1nwaA1 LEU 163 HB2 0.13 -0.07 0.05 -0.04 1.64 1.71 1nwaA1 LEU 163 HB3 0.09 0.15 -0.04 -0.04 1.64 1.80 1nwaA1 LEU 163 HG 0.30 -0.02 -0.12 -0.04 1.64 1.77 1nwaA1 LEU 163 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1nwaA1 LEU 163 HD23 0.13 0.03 -0.15 -0.04 0.89 0.85 1nwaA1 PRO 164 HA 0.05 0.07 0.49 -0.51 4.44 4.55 1nwaA1 PRO 164 HB2 0.04 -0.01 -0.00 -0.04 2.28 2.26 1nwaA1 PRO 164 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1nwaA1 PRO 164 HG2 0.04 -0.02 0.12 -0.04 2.03 2.13 1nwaA1 PRO 164 HG3 0.04 0.05 0.09 -0.04 2.03 2.18 1nwaA1 PRO 164 HD2 0.08 0.09 0.30 -0.04 3.68 4.11 1nwaA1 PRO 164 HD3 0.07 0.32 0.18 -0.04 3.65 4.18 1nwaA1 ARG 165 H 0.05 0.22 -0.04 -0.55 8.46 8.14 1nwaA1 ARG 165 HA 0.04 0.17 0.65 -0.75 4.34 4.44 1nwaA1 ARG 165 HB2 0.03 -0.01 -0.07 -0.04 1.90 1.80 1nwaA1 ARG 165 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1nwaA1 ARG 165 HG2 0.03 0.11 -0.13 -0.04 1.67 1.63 1nwaA1 ARG 165 HG3 0.03 -0.10 -0.41 -0.04 1.67 1.15 1nwaA1 ARG 165 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 1nwaA1 ARG 165 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 1nwaA1 ARG 166 H 0.03 0.15 -0.01 -0.55 8.46 8.08 1nwaA1 ARG 166 HA 0.02 0.23 0.51 -0.75 4.34 4.35 1nwaA1 ARG 166 HB2 0.03 -0.00 0.05 -0.04 1.90 1.93 1nwaA1 ARG 166 HB3 0.02 0.01 0.02 -0.04 1.80 1.81 1nwaA1 ARG 166 HG2 0.04 0.07 -0.15 -0.04 1.67 1.59 1nwaA1 ARG 166 HG3 0.04 0.00 -0.16 -0.04 1.67 1.51 1nwaA1 ARG 166 HD2 0.04 0.00 -0.04 -0.04 3.22 3.17 1nwaA1 ARG 166 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.12