============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 10 0.900 6.230 2.963 19.850 -99.200 -91.000 HIS 24 0.900 4.892 20.883 25.346 -99.200 -91.000 HIS 29 0.900 -6.834 23.831 22.737 -99.200 -91.000 TYR 31 0.840 -12.029 22.497 30.314 -99.200 -91.000 TYR 33 0.840 -10.410 16.814 27.902 -99.200 -91.000 TRP 34 1.040 -2.551 11.797 30.112 -99.200 -91.000 TRP6 34 1.020 -1.408 10.765 28.308 -99.200 -91.000 TYR 35 0.840 -10.375 10.501 26.305 -99.200 -91.000 HIS 41 0.900 -13.482 -2.462 26.742 -99.200 -91.000 HIS 47 0.900 -7.146 10.561 37.269 -99.200 -91.000 TYR 48 0.840 -12.331 16.258 33.847 -99.200 -91.000 TYR 50 0.840 -11.423 21.640 37.199 -99.200 -91.000 TYR 64 0.840 -4.284 4.404 34.557 -99.200 -91.000 PHE 74 1.000 -3.966 15.784 32.586 -99.200 -91.000 TYR 89 0.840 -2.231 4.060 28.956 -99.200 -91.000 PHE 90 1.000 -4.849 6.953 20.915 -99.200 -91.000 HIS 103 0.900 -8.537 20.770 18.922 -99.200 -91.000 PHE 104 1.000 -8.992 12.590 21.120 -99.200 -91.000 PHE 120 1.000 12.069 -13.812 22.859 -99.200 -91.000 PHE 127 1.000 11.712 -13.774 2.563 -99.200 -91.000 HIS 136 0.900 1.145 -13.263 -15.749 -99.200 -91.000 PHE 149 1.000 7.130 -7.805 15.554 -99.200 -91.000 PHE 150 1.000 4.884 -9.837 23.864 -99.200 -91.000 HIS 153 0.900 4.767 -1.681 22.413 -99.200 -91.000 TRP 158 1.040 9.359 -1.463 2.252 -99.200 -91.000 TRP6 158 1.020 10.669 -3.263 1.431 -99.200 -91.000 TRP 159 1.040 14.568 3.772 5.248 -99.200 -91.000 TRP6 159 1.020 14.903 6.069 5.718 -99.200 -91.000 HIS 166 0.900 6.486 7.385 3.172 -99.200 -91.000 TYR 187 0.840 2.409 -9.609 18.631 -99.200 -91.000 PHE 199 1.000 14.125 2.163 -8.820 -99.200 -91.000 TRP 200 1.040 14.856 -7.049 -9.438 -99.200 -91.000 TRP6 200 1.020 15.695 -7.025 -7.228 -99.200 -91.000 HIS 206 0.900 21.106 -0.445 -0.099 -99.200 -91.000 PHE 207 1.000 15.195 -2.020 -4.954 -99.200 -91.000 PHE 213 1.000 11.668 -4.805 20.173 -99.200 -91.000 TYR 214 0.840 10.052 2.885 18.960 -99.200 -91.000 TRP 222 1.040 18.604 -9.377 29.199 -99.200 -91.000 TRP6 222 1.020 16.374 -9.847 28.583 -99.200 -91.000 TRP 239 1.040 22.955 -3.781 -2.832 -99.200 -91.000 TRP6 239 1.020 23.525 -1.552 -3.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nw2B1 ASP 1 HA 0.02 0.02 0.17 -0.75 4.63 4.09 2nw2B1 ASP 1 HB2 0.03 0.00 0.03 -0.04 2.71 2.73 2nw2B1 ASP 1 HB3 0.03 -0.23 0.17 -0.04 2.70 2.63 2nw2B1 ALA 2 H 0.03 0.13 0.11 -0.55 8.40 8.13 2nw2B1 ALA 2 HA 0.00 0.24 0.57 -0.75 4.34 4.40 2nw2B1 ALA 2 HB3 0.04 0.02 0.12 -0.04 1.41 1.54 2nw2B1 GLY 3 H 0.01 0.19 -0.36 -0.55 8.43 7.73 2nw2B1 GLY 3 HA2 0.00 0.09 0.23 -0.51 4.01 3.82 2nw2B1 GLY 3 HA3 -0.05 0.05 0.53 -0.51 4.01 4.04 2nw2B1 ILE 4 H 0.01 0.05 -0.34 -0.55 8.25 7.42 2nw2B1 ILE 4 HA -0.01 0.42 1.02 -0.75 4.18 4.85 2nw2B1 ILE 4 HB 0.04 0.01 -0.05 -0.04 1.89 1.85 2nw2B1 ILE 4 HG12 -0.04 0.02 -0.13 -0.04 1.49 1.29 2nw2B1 ILE 4 HG13 -0.03 -0.02 -0.21 -0.04 1.21 0.92 2nw2B1 ILE 4 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.63 2nw2B1 ILE 4 HD13 0.05 -0.00 -0.30 -0.04 0.88 0.58 2nw2B1 THR 5 H 0.07 0.75 0.38 -0.55 8.28 8.93 2nw2B1 THR 5 HA 0.05 0.00 0.92 -0.75 4.39 4.61 2nw2B1 THR 5 HB 0.13 0.00 0.05 -0.04 4.32 4.45 2nw2B1 THR 5 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 2nw2B1 GLN 6 H 0.04 0.20 0.20 -0.55 8.47 8.37 2nw2B1 GLN 6 HA 0.13 0.41 1.14 -0.75 4.36 5.29 2nw2B1 GLN 6 HB2 0.04 0.02 0.05 -0.04 2.15 2.22 2nw2B1 GLN 6 HB3 0.18 0.14 -0.06 -0.04 2.02 2.25 2nw2B1 GLN 6 HG2 0.02 0.10 -0.02 -0.04 2.40 2.46 2nw2B1 GLN 6 HG3 0.03 -0.17 -0.09 -0.04 2.39 2.12 2nw2B1 GLN 6 HE21 0.14 0.42 0.03 -0.04 6.97 7.52 2nw2B1 GLN 6 HE22 0.24 0.15 -0.20 -0.04 7.69 7.83 2nw2B1 SER 7 H 0.13 0.63 0.30 -0.55 8.46 8.98 2nw2B1 SER 7 HA 0.01 -0.03 0.64 -0.75 4.49 4.37 2nw2B1 SER 7 HB2 0.02 0.01 0.06 -0.04 3.95 3.99 2nw2B1 SER 7 HB3 0.03 0.02 -0.17 -0.04 3.93 3.76 2nw2B1 PRO 8 HA -0.01 0.06 0.41 -0.51 4.44 4.39 2nw2B1 PRO 8 HB2 -0.03 0.13 0.10 -0.04 2.28 2.43 2nw2B1 PRO 8 HB3 -0.00 0.03 0.16 -0.04 2.02 2.17 2nw2B1 PRO 8 HG2 -0.06 0.00 -0.17 -0.04 2.03 1.76 2nw2B1 PRO 8 HG3 -0.03 0.05 0.04 -0.04 2.03 2.06 2nw2B1 PRO 8 HD2 -0.06 0.10 0.48 -0.04 3.68 4.16 2nw2B1 PRO 8 HD3 -0.03 0.13 0.23 -0.04 3.65 3.94 2nw2B1 ARG 9 H -0.08 0.11 0.20 -0.55 8.46 8.13 2nw2B1 ARG 9 HA -0.19 0.00 0.81 -0.75 4.34 4.21 2nw2B1 ARG 9 HB2 -0.19 0.00 0.12 -0.04 1.90 1.78 2nw2B1 ARG 9 HB3 -0.36 0.00 0.13 -0.04 1.80 1.53 2nw2B1 ARG 9 HG2 -0.08 0.00 0.09 -0.04 1.67 1.65 2nw2B1 ARG 9 HG3 -0.05 -0.04 0.11 -0.04 1.67 1.65 2nw2B1 ARG 9 HD2 -0.06 0.01 0.06 -0.04 3.22 3.20 2nw2B1 ARG 9 HD3 -0.01 0.00 0.07 -0.04 3.22 3.24 2nw2B1 HIS 10 H -0.13 0.13 0.10 -0.55 8.41 7.96 2nw2B1 HIS 10 HA -0.28 0.30 0.80 -0.75 4.63 4.69 2nw2B1 HIS 10 HB2 -0.42 -0.07 0.02 -0.04 3.26 2.74 2nw2B1 HIS 10 HB3 -0.15 0.08 -0.02 -0.04 3.20 3.07 2nw2B1 HIS 10 HD2 -0.55 0.01 0.06 -0.04 6.97 6.44 2nw2B1 HIS 10 HE1 -0.37 0.00 -0.11 -0.04 7.75 7.22 2nw2B1 LYS 11 H 0.05 0.68 0.28 -0.55 8.42 8.87 2nw2B1 LYS 11 HA 0.07 0.10 0.56 -0.75 4.32 4.29 2nw2B1 LYS 11 HB2 -0.01 0.04 -0.18 -0.04 1.87 1.68 2nw2B1 LYS 11 HB3 -0.00 -0.04 -0.05 -0.04 1.79 1.66 2nw2B1 LYS 11 HG2 0.02 -0.04 -0.31 -0.04 1.46 1.08 2nw2B1 LYS 11 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 2nw2B1 LYS 11 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 2nw2B1 LYS 11 HD3 -0.04 -0.04 -0.10 -0.04 1.68 1.45 2nw2B1 LYS 11 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2nw2B1 LYS 11 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.81 2nw2B1 VAL 12 H 0.06 0.33 0.12 -0.55 8.24 8.19 2nw2B1 VAL 12 HA 0.08 0.29 0.84 -0.75 4.13 4.58 2nw2B1 VAL 12 HB -0.09 -0.01 0.05 -0.04 2.12 2.03 2nw2B1 VAL 12 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.86 2nw2B1 VAL 12 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.86 2nw2B1 THR 13 H 0.06 0.58 0.30 -0.55 8.28 8.67 2nw2B1 THR 13 HA 0.06 0.11 0.56 -0.75 4.39 4.36 2nw2B1 THR 13 HB 0.03 0.06 -0.30 -0.04 4.32 4.06 2nw2B1 THR 13 HG23 0.02 0.04 -0.24 -0.04 1.22 0.99 2nw2B1 GLU 14 H 0.04 0.15 0.15 -0.55 8.60 8.40 2nw2B1 GLU 14 HA 0.06 0.25 0.69 -0.75 4.29 4.54 2nw2B1 GLU 14 HB2 0.06 -0.08 0.11 -0.04 2.09 2.14 2nw2B1 GLU 14 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 2nw2B1 GLU 14 HG2 0.03 0.12 0.11 -0.04 2.34 2.55 2nw2B1 GLU 14 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.27 2nw2B1 THR 15 H 0.04 0.45 0.12 -0.55 8.28 8.34 2nw2B1 THR 15 HA 0.02 0.08 0.32 -0.75 4.39 4.06 2nw2B1 THR 15 HB 0.01 0.07 0.02 -0.04 4.32 4.38 2nw2B1 THR 15 HG23 0.03 -0.05 -0.27 -0.04 1.22 0.89 2nw2B1 GLY 16 H -0.01 0.64 0.11 -0.55 8.43 8.63 2nw2B1 GLY 16 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.71 2nw2B1 GLY 16 HA3 -0.00 0.12 0.58 -0.51 4.01 4.20 2nw2B1 THR 17 H -0.00 0.38 -0.24 -0.55 8.28 7.87 2nw2B1 THR 17 HA -0.01 0.15 0.60 -0.75 4.39 4.38 2nw2B1 THR 17 HB -0.00 -0.07 -0.00 -0.04 4.32 4.20 2nw2B1 THR 17 HG23 -0.00 0.06 -0.05 -0.04 1.22 1.19 2nw2B1 PRO 18 HA -0.05 0.24 0.50 -0.51 4.44 4.62 2nw2B1 PRO 18 HB2 -0.03 -0.07 -0.02 -0.04 2.28 2.11 2nw2B1 PRO 18 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 2nw2B1 PRO 18 HG2 -0.02 -0.04 0.11 -0.04 2.03 2.04 2nw2B1 PRO 18 HG3 -0.02 0.20 0.15 -0.04 2.03 2.31 2nw2B1 PRO 18 HD2 -0.01 0.03 0.24 -0.04 3.68 3.89 2nw2B1 PRO 18 HD3 -0.01 0.22 0.33 -0.04 3.65 4.15 2nw2B1 VAL 19 H -0.07 0.57 0.29 -0.55 8.24 8.47 2nw2B1 VAL 19 HA -0.06 0.16 0.83 -0.75 4.13 4.30 2nw2B1 VAL 19 HB -0.11 -0.08 0.06 -0.04 2.12 1.95 2nw2B1 VAL 19 HG13 -0.14 -0.00 -0.25 -0.04 0.97 0.54 2nw2B1 VAL 19 HG23 -0.04 0.04 -0.31 -0.04 0.95 0.59 2nw2B1 THR 20 H -0.08 0.23 0.12 -0.55 8.28 7.99 2nw2B1 THR 20 HA -0.17 0.37 1.04 -0.75 4.39 4.88 2nw2B1 THR 20 HB -0.06 -0.03 0.06 -0.04 4.32 4.25 2nw2B1 THR 20 HG23 -0.07 -0.01 -0.25 -0.04 1.22 0.84 2nw2B1 LEU 21 H -0.34 0.64 0.30 -0.55 8.37 8.43 2nw2B1 LEU 21 HA -0.11 0.29 1.02 -0.75 4.35 4.79 2nw2B1 LEU 21 HB2 -0.96 -0.09 0.06 -0.04 1.64 0.61 2nw2B1 LEU 21 HB3 -0.26 0.04 -0.04 -0.04 1.64 1.34 2nw2B1 LEU 21 HG -0.52 -0.02 -0.16 -0.04 1.64 0.90 2nw2B1 LEU 21 HD13 -0.77 -0.00 -0.13 -0.04 0.93 -0.01 2nw2B1 LEU 21 HD23 -0.20 0.04 -0.22 -0.04 0.89 0.46 2nw2B1 ARG 22 H 0.10 0.82 0.36 -0.55 8.46 9.18 2nw2B1 ARG 22 HA 0.22 0.13 0.95 -0.75 4.34 4.88 2nw2B1 ARG 22 HB2 0.07 0.00 -0.05 -0.04 1.90 1.87 2nw2B1 ARG 22 HB3 0.09 0.01 0.17 -0.04 1.80 2.03 2nw2B1 ARG 22 HG2 0.15 -0.01 -0.39 -0.04 1.67 1.37 2nw2B1 ARG 22 HG3 0.13 -0.02 -0.10 -0.04 1.67 1.63 2nw2B1 ARG 22 HD2 0.04 0.01 -0.09 -0.04 3.22 3.14 2nw2B1 ARG 22 HD3 0.04 -0.01 -0.10 -0.04 3.22 3.10 2nw2B1 CYS 23 H 0.37 0.53 0.31 -0.55 8.50 9.16 2nw2B1 CYS 23 HA 0.11 0.20 1.03 -0.75 4.58 5.17 2nw2B1 CYS 23 HB2 -0.46 -0.02 0.09 -0.04 2.97 2.53 2nw2B1 CYS 23 HB3 0.03 0.01 0.25 -0.04 2.97 3.22 2nw2B1 HIS 24 H 0.13 0.66 0.37 -0.55 8.41 9.02 2nw2B1 HIS 24 HA 0.03 0.40 1.15 -0.75 4.63 5.45 2nw2B1 HIS 24 HB2 0.04 -0.04 -0.08 -0.04 3.26 3.14 2nw2B1 HIS 24 HB3 0.02 -0.07 0.11 -0.04 3.20 3.22 2nw2B1 HIS 24 HD2 0.00 -0.06 -0.22 -0.04 6.97 6.65 2nw2B1 HIS 24 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.63 2nw2B1 GLN 25 H -0.52 0.66 0.37 -0.55 8.47 8.43 2nw2B1 GLN 25 HA -0.19 0.36 0.97 -0.75 4.36 4.75 2nw2B1 GLN 25 HB2 -0.20 -0.22 0.04 -0.04 2.15 1.74 2nw2B1 GLN 25 HB3 -0.13 0.03 -0.12 -0.04 2.02 1.76 2nw2B1 GLN 25 HG2 -0.15 0.20 -0.03 -0.04 2.40 2.39 2nw2B1 GLN 25 HG3 -0.22 -0.07 -0.12 -0.04 2.39 1.93 2nw2B1 GLN 25 HE21 -0.03 0.37 -0.07 -0.04 6.97 7.20 2nw2B1 GLN 25 HE22 -0.09 0.34 -0.06 -0.04 7.69 7.84 2nw2B1 THR 26 H -0.17 0.13 0.17 -0.55 8.28 7.86 2nw2B1 THR 26 HA -0.13 0.22 0.94 -0.75 4.39 4.67 2nw2B1 THR 26 HB -0.04 0.02 0.08 -0.04 4.32 4.34 2nw2B1 THR 26 HG23 0.03 0.06 -0.05 -0.04 1.22 1.23 2nw2B1 GLU 27 H -0.24 0.04 0.07 -0.55 8.60 7.92 2nw2B1 GLU 27 HA -0.16 0.24 0.40 -0.75 4.29 4.01 2nw2B1 GLU 27 HB2 -0.65 -0.04 0.06 -0.04 2.09 1.41 2nw2B1 GLU 27 HB3 -0.44 0.04 0.11 -0.04 1.99 1.66 2nw2B1 GLU 27 HG2 -0.20 -0.00 0.03 -0.04 2.34 2.13 2nw2B1 GLU 27 HG3 -0.23 0.05 0.02 -0.04 2.34 2.14 2nw2B1 ASN 28 H -0.17 0.05 -0.52 -0.55 8.53 7.35 2nw2B1 ASN 28 HA -0.08 0.00 0.09 -0.75 4.76 4.02 2nw2B1 ASN 28 HB2 -0.04 0.00 -0.15 -0.04 2.88 2.65 2nw2B1 ASN 28 HB3 -0.03 0.00 0.10 -0.04 2.79 2.82 2nw2B1 ASN 28 HD21 -0.05 0.01 -0.06 -0.04 7.03 6.90 2nw2B1 ASN 28 HD22 -0.06 -0.03 -0.10 -0.04 7.74 7.51 2nw2B1 HIS 29 H -0.14 -0.05 -0.36 -0.55 8.41 7.32 2nw2B1 HIS 29 HA -0.00 0.08 0.45 -0.75 4.63 4.41 2nw2B1 HIS 29 HB2 -0.03 -0.02 0.02 -0.04 3.26 3.20 2nw2B1 HIS 29 HB3 0.05 0.18 0.00 -0.04 3.20 3.39 2nw2B1 HIS 29 HD2 -0.03 0.11 -0.16 -0.04 6.97 6.85 2nw2B1 HIS 29 HE1 -0.59 0.05 -0.08 -0.04 7.75 7.09 2nw2B1 ARG 30 H 0.12 0.10 0.19 -0.55 8.46 8.33 2nw2B1 ARG 30 HA -0.06 0.04 0.35 -0.75 4.34 3.91 2nw2B1 ARG 30 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 2nw2B1 ARG 30 HB3 0.12 0.02 0.10 -0.04 1.80 2.00 2nw2B1 ARG 30 HG2 -0.44 0.01 -0.34 -0.04 1.67 0.86 2nw2B1 ARG 30 HG3 -0.15 -0.08 0.01 -0.04 1.67 1.41 2nw2B1 ARG 30 HD2 -0.03 -0.06 0.04 -0.04 3.22 3.13 2nw2B1 ARG 30 HD3 0.06 0.00 0.01 -0.04 3.22 3.25 2nw2B1 TYR 31 H 0.23 0.33 -0.00 -0.55 8.29 8.30 2nw2B1 TYR 31 HA -0.21 0.40 0.92 -0.75 4.56 4.93 2nw2B1 TYR 31 HB2 -0.01 -0.09 -0.03 -0.04 3.06 2.89 2nw2B1 TYR 31 HB3 -0.47 0.02 -0.07 -0.04 2.98 2.42 2nw2B1 TYR 31 HD2 0.04 -0.01 -0.18 -0.04 7.15 6.95 2nw2B1 TYR 31 HE2 0.08 0.04 -0.07 -0.04 6.85 6.85 2nw2B1 MET 32 H -0.51 0.46 0.38 -0.55 8.47 8.25 2nw2B1 MET 32 HA -0.21 0.24 0.87 -0.75 4.52 4.67 2nw2B1 MET 32 HB2 -0.84 -0.05 0.01 -0.04 2.15 1.23 2nw2B1 MET 32 HB3 -0.20 -0.02 0.09 -0.04 2.03 1.86 2nw2B1 MET 32 HG2 -0.10 -0.01 -0.04 -0.04 2.63 2.44 2nw2B1 MET 32 HG3 -0.21 0.04 -0.55 -0.04 2.56 1.79 2nw2B1 MET 32 HE3 -0.02 -0.00 -0.21 -0.04 2.10 1.83 2nw2B1 TYR 33 H 0.03 0.54 0.37 -0.55 8.29 8.68 2nw2B1 TYR 33 HA 0.25 0.18 1.05 -0.75 4.56 5.29 2nw2B1 TYR 33 HB2 0.08 -0.09 -0.08 -0.04 3.06 2.93 2nw2B1 TYR 33 HB3 -0.10 0.03 -0.09 -0.04 2.98 2.79 2nw2B1 TYR 33 HD2 -0.03 0.02 -0.38 -0.04 7.15 6.71 2nw2B1 TYR 33 HE2 -0.10 -0.02 -0.34 -0.04 6.85 6.35 2nw2B1 TRP 34 H 0.45 0.65 0.36 -0.55 7.97 8.88 2nw2B1 TRP 34 HA 0.24 0.22 0.99 -0.75 4.62 5.32 2nw2B1 TRP 34 HB2 0.03 -0.03 0.10 -0.04 3.23 3.28 2nw2B1 TRP 34 HB3 0.03 0.04 -0.08 -0.04 3.23 3.18 2nw2B1 TRP 34 HD1 -0.97 -0.03 -0.31 -0.04 7.22 5.88 2nw2B1 TRP 34 HE1 -0.25 0.30 -0.22 -0.04 10.20 9.99 2nw2B1 TRP 34 HE3 0.21 0.11 -0.19 -0.04 7.59 7.69 2nw2B1 TRP 34 HZ2 -0.01 -0.03 -0.51 -0.04 7.44 6.85 2nw2B1 TRP 34 HZ3 0.11 0.00 -0.45 -0.04 7.13 6.76 2nw2B1 TRP 34 HH2 0.00 0.02 -0.23 -0.04 7.19 6.95 2nw2B1 TYR 35 H 0.67 0.73 0.30 -0.55 8.29 9.44 2nw2B1 TYR 35 HA 0.21 0.17 0.95 -0.75 4.56 5.14 2nw2B1 TYR 35 HB2 0.37 0.06 0.03 -0.04 3.06 3.48 2nw2B1 TYR 35 HB3 0.20 0.03 -0.10 -0.04 2.98 3.06 2nw2B1 TYR 35 HD2 0.18 0.03 -0.50 -0.04 7.15 6.82 2nw2B1 TYR 35 HE2 -0.05 -0.01 -0.23 -0.04 6.85 6.52 2nw2B1 ARG 36 H 0.16 0.56 0.34 -0.55 8.46 8.97 2nw2B1 ARG 36 HA -0.09 0.25 0.86 -0.75 4.34 4.61 2nw2B1 ARG 36 HB2 -0.33 0.04 -0.01 -0.04 1.90 1.55 2nw2B1 ARG 36 HB3 -0.46 0.00 -0.02 -0.04 1.80 1.28 2nw2B1 ARG 36 HG2 -0.03 -0.00 0.03 -0.04 1.67 1.63 2nw2B1 ARG 36 HG3 -0.04 -0.04 -0.05 -0.04 1.67 1.50 2nw2B1 ARG 36 HD2 0.04 0.01 -0.09 -0.04 3.22 3.14 2nw2B1 ARG 36 HD3 0.04 0.00 -0.06 -0.04 3.22 3.16 2nw2B1 GLN 37 H 0.01 0.67 0.28 -0.55 8.47 8.88 2nw2B1 GLN 37 HA 0.05 0.18 0.82 -0.75 4.36 4.65 2nw2B1 GLN 37 HB2 0.11 -0.08 -0.10 -0.04 2.15 2.03 2nw2B1 GLN 37 HB3 0.25 -0.00 0.13 -0.04 2.02 2.36 2nw2B1 GLN 37 HG2 0.04 0.01 -0.25 -0.04 2.40 2.17 2nw2B1 GLN 37 HG3 -0.02 0.07 -0.14 -0.04 2.39 2.26 2nw2B1 GLN 37 HE21 -0.26 -0.01 -0.04 -0.04 6.97 6.62 2nw2B1 GLN 37 HE22 -0.14 0.00 -0.04 -0.04 7.69 7.46 2nw2B1 ASP 38 H 0.06 0.28 0.05 -0.55 8.40 8.25 2nw2B1 ASP 38 HA 0.06 0.17 0.91 -0.75 4.63 5.01 2nw2B1 ASP 38 HB2 0.03 -0.01 0.00 -0.04 2.71 2.68 2nw2B1 ASP 38 HB3 0.08 0.08 0.06 -0.04 2.70 2.87 2nw2B1 PRO 39 HA 0.05 0.00 0.45 -0.51 4.44 4.44 2nw2B1 PRO 39 HB2 0.07 0.03 0.07 -0.04 2.28 2.41 2nw2B1 PRO 39 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 2nw2B1 PRO 39 HG2 0.08 0.04 0.10 -0.04 2.03 2.21 2nw2B1 PRO 39 HG3 0.07 0.05 0.10 -0.04 2.03 2.20 2nw2B1 PRO 39 HD2 0.09 0.12 0.22 -0.04 3.68 4.06 2nw2B1 PRO 39 HD3 0.07 0.16 0.24 -0.04 3.65 4.08 2nw2B1 GLY 40 H 0.01 0.11 0.20 -0.55 8.43 8.21 2nw2B1 GLY 40 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.75 2nw2B1 GLY 40 HA3 -0.12 0.10 0.51 -0.51 4.01 3.99 2nw2B1 HIS 41 H 0.08 0.48 -0.09 -0.55 8.41 8.33 2nw2B1 HIS 41 HA 0.00 0.09 0.86 -0.75 4.63 4.82 2nw2B1 HIS 41 HB2 0.02 0.02 0.03 -0.04 3.26 3.28 2nw2B1 HIS 41 HB3 0.02 0.05 0.06 -0.04 3.20 3.29 2nw2B1 HIS 41 HD2 0.02 -0.05 0.02 -0.04 6.97 6.91 2nw2B1 HIS 41 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 2nw2B1 GLY 42 H 0.07 0.08 0.10 -0.55 8.43 8.14 2nw2B1 GLY 42 HA2 -0.02 0.08 0.69 -0.51 4.01 4.25 2nw2B1 GLY 42 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 2nw2B1 LEU 43 H -0.10 0.06 0.11 -0.55 8.37 7.90 2nw2B1 LEU 43 HA 0.03 0.17 0.57 -0.75 4.35 4.36 2nw2B1 LEU 43 HB2 -0.23 -0.04 0.08 -0.04 1.64 1.41 2nw2B1 LEU 43 HB3 -0.28 -0.01 -0.12 -0.04 1.64 1.19 2nw2B1 LEU 43 HG -0.31 -0.00 0.03 -0.04 1.64 1.32 2nw2B1 LEU 43 HD13 -0.65 -0.00 -0.05 -0.04 0.93 0.19 2nw2B1 LEU 43 HD23 -0.33 0.01 -0.15 -0.04 0.89 0.39 2nw2B1 ARG 44 H 0.18 0.68 0.37 -0.55 8.46 9.14 2nw2B1 ARG 44 HA 0.17 0.12 0.96 -0.75 4.34 4.84 2nw2B1 ARG 44 HB2 0.05 0.05 0.12 -0.04 1.90 2.07 2nw2B1 ARG 44 HB3 0.06 -0.05 -0.04 -0.04 1.80 1.73 2nw2B1 ARG 44 HG2 0.07 -0.03 -0.06 -0.04 1.67 1.61 2nw2B1 ARG 44 HG3 0.07 0.24 -0.29 -0.04 1.67 1.65 2nw2B1 ARG 44 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2nw2B1 ARG 44 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2nw2B1 LEU 45 H 0.12 0.13 0.12 -0.55 8.37 8.20 2nw2B1 LEU 45 HA -0.37 0.15 0.48 -0.75 4.35 3.85 2nw2B1 LEU 45 HB2 -0.10 0.05 0.02 -0.04 1.64 1.56 2nw2B1 LEU 45 HB3 0.00 -0.14 0.14 -0.04 1.64 1.61 2nw2B1 LEU 45 HG 0.03 -0.04 -0.39 -0.04 1.64 1.20 2nw2B1 LEU 45 HD13 -0.33 0.06 -0.12 -0.04 0.93 0.50 2nw2B1 LEU 45 HD23 0.06 0.00 -0.15 -0.04 0.89 0.76 2nw2B1 ILE 46 H -0.05 0.77 0.44 -0.55 8.25 8.86 2nw2B1 ILE 46 HA -0.11 0.05 0.44 -0.75 4.18 3.80 2nw2B1 ILE 46 HB 0.00 -0.02 0.06 -0.04 1.89 1.89 2nw2B1 ILE 46 HG12 -0.25 0.12 -0.16 -0.04 1.49 1.17 2nw2B1 ILE 46 HG13 -0.03 -0.02 -0.08 -0.04 1.21 1.04 2nw2B1 ILE 46 HG23 -0.41 0.04 -0.24 -0.04 0.93 0.27 2nw2B1 ILE 46 HD13 -0.21 -0.01 -0.32 -0.04 0.88 0.30 2nw2B1 HIS 47 H 0.22 0.33 0.28 -0.55 8.41 8.69 2nw2B1 HIS 47 HA 0.19 0.08 0.64 -0.75 4.63 4.79 2nw2B1 HIS 47 HB2 0.15 -0.07 -0.10 -0.04 3.26 3.20 2nw2B1 HIS 47 HB3 0.22 0.09 0.00 -0.04 3.20 3.47 2nw2B1 HIS 47 HD2 0.03 -0.04 -0.38 -0.04 6.97 6.54 2nw2B1 HIS 47 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.74 2nw2B1 TYR 48 H 0.22 0.70 0.32 -0.55 8.29 8.98 2nw2B1 TYR 48 HA 0.21 0.13 0.80 -0.75 4.56 4.95 2nw2B1 TYR 48 HB2 -0.21 0.14 0.18 -0.04 3.06 3.13 2nw2B1 TYR 48 HB3 0.23 -0.07 -0.14 -0.04 2.98 2.96 2nw2B1 TYR 48 HD2 0.13 0.01 -0.34 -0.04 7.15 6.91 2nw2B1 TYR 48 HE2 0.14 0.09 -0.21 -0.04 6.85 6.83 2nw2B1 SER 49 H -0.38 0.75 0.41 -0.55 8.46 8.70 2nw2B1 SER 49 HA -0.32 0.21 1.14 -0.75 4.49 4.77 2nw2B1 SER 49 HB2 -0.61 -0.07 -0.06 -0.04 3.95 3.16 2nw2B1 SER 49 HB3 -0.98 -0.08 0.14 -0.04 3.93 2.97 2nw2B1 TYR 50 H -0.51 0.41 0.15 -0.55 8.29 7.79 2nw2B1 TYR 50 HA -0.85 0.16 0.84 -0.75 4.56 3.95 2nw2B1 TYR 50 HB2 -0.43 0.00 0.13 -0.04 3.06 2.73 2nw2B1 TYR 50 HB3 -0.02 -0.03 -0.09 -0.04 2.98 2.80 2nw2B1 TYR 50 HD2 -0.17 -0.03 -0.15 -0.04 7.15 6.76 2nw2B1 TYR 50 HE2 -0.09 0.03 -0.20 -0.04 6.85 6.54 2nw2B1 GLY 51 H -0.42 0.22 0.06 -0.55 8.43 7.75 2nw2B1 GLY 51 HA2 -0.23 0.10 0.29 -0.51 4.01 3.66 2nw2B1 GLY 51 HA3 -0.25 0.12 0.66 -0.51 4.01 4.03 2nw2B1 VAL 52 H -0.14 0.11 0.10 -0.55 8.24 7.76 2nw2B1 VAL 52 HA -0.12 0.12 0.36 -0.75 4.13 3.74 2nw2B1 VAL 52 HB -0.08 -0.01 0.11 -0.04 2.12 2.10 2nw2B1 VAL 52 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.73 2nw2B1 VAL 52 HG23 -0.07 -0.03 -0.10 -0.04 0.95 0.72 2nw2B1 LYS 53 H -0.09 0.65 0.34 -0.55 8.42 8.76 2nw2B1 LYS 53 HA -0.08 -0.09 0.32 -0.75 4.32 3.71 2nw2B1 LYS 53 HB2 -0.08 0.16 -0.15 -0.04 1.87 1.75 2nw2B1 LYS 53 HB3 -0.07 -0.03 0.21 -0.04 1.79 1.86 2nw2B1 LYS 53 HG2 -0.05 0.03 0.01 -0.04 1.46 1.41 2nw2B1 LYS 53 HG3 -0.04 0.01 -0.02 -0.04 1.46 1.36 2nw2B1 LYS 53 HD2 -0.04 0.01 0.06 -0.04 1.69 1.68 2nw2B1 LYS 53 HD3 -0.04 -0.07 0.02 -0.04 1.68 1.55 2nw2B1 LYS 53 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2nw2B1 LYS 53 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2nw2B1 ASP 54 H -0.29 0.50 -0.49 -0.55 8.40 7.58 2nw2B1 ASP 54 HA -0.36 0.17 0.93 -0.75 4.63 4.62 2nw2B1 ASP 54 HB2 -0.76 -0.02 -0.16 -0.04 2.71 1.73 2nw2B1 ASP 54 HB3 -2.14 -0.06 -0.12 -0.04 2.70 0.34 2nw2B1 THR 55 H -0.18 0.30 0.16 -0.55 8.28 8.00 2nw2B1 THR 55 HA -0.23 0.23 1.16 -0.75 4.39 4.80 2nw2B1 THR 55 HB 0.03 0.07 0.06 -0.04 4.32 4.44 2nw2B1 THR 55 HG23 0.01 -0.02 -0.36 -0.04 1.22 0.81 2nw2B1 ASP 56 H -0.29 0.67 0.37 -0.55 8.40 8.60 2nw2B1 ASP 56 HA 0.03 0.11 0.58 -0.75 4.63 4.59 2nw2B1 ASP 56 HB2 -0.06 0.01 -0.24 -0.04 2.71 2.38 2nw2B1 ASP 56 HB3 -0.37 0.02 -0.07 -0.04 2.70 2.24 2nw2B1 LYS 57 H 0.12 0.13 0.17 -0.55 8.42 8.29 2nw2B1 LYS 57 HA 0.10 0.08 0.64 -0.75 4.32 4.39 2nw2B1 LYS 57 HB2 0.09 -0.03 0.12 -0.04 1.87 2.01 2nw2B1 LYS 57 HB3 -0.00 0.16 0.13 -0.04 1.79 2.04 2nw2B1 LYS 57 HG2 0.21 0.05 0.05 -0.04 1.46 1.73 2nw2B1 LYS 57 HG3 0.19 -0.09 0.05 -0.04 1.46 1.56 2nw2B1 LYS 57 HD2 0.09 -0.01 0.04 -0.04 1.69 1.76 2nw2B1 LYS 57 HD3 0.07 0.03 0.02 -0.04 1.68 1.76 2nw2B1 LYS 57 HE2 0.08 -0.01 0.01 -0.04 2.99 3.03 2nw2B1 LYS 57 HE3 0.12 0.02 -0.01 -0.04 2.99 3.08 2nw2B1 GLY 58 H -0.07 0.62 0.07 -0.55 8.43 8.50 2nw2B1 GLY 58 HA2 0.12 0.16 0.66 -0.51 4.01 4.44 2nw2B1 GLY 58 HA3 0.06 -0.03 -0.02 -0.51 4.01 3.51 2nw2B1 GLU 59 H 0.04 0.08 0.15 -0.55 8.60 8.32 2nw2B1 GLU 59 HA 0.03 0.06 0.38 -0.75 4.29 4.00 2nw2B1 GLU 59 HB2 0.04 0.03 0.04 -0.04 2.09 2.15 2nw2B1 GLU 59 HB3 0.04 -0.00 0.14 -0.04 1.99 2.12 2nw2B1 GLU 59 HG2 0.04 -0.02 0.27 -0.04 2.34 2.59 2nw2B1 GLU 59 HG3 0.04 0.07 -0.00 -0.04 2.34 2.41 2nw2B1 VAL 60 H -0.00 0.54 -0.14 -0.55 8.24 8.09 2nw2B1 VAL 60 HA 0.04 0.18 0.92 -0.75 4.13 4.51 2nw2B1 VAL 60 HB 0.06 0.03 0.10 -0.04 2.12 2.28 2nw2B1 VAL 60 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 2nw2B1 VAL 60 HG23 0.00 -0.00 -0.27 -0.04 0.95 0.64 2nw2B1 SER 61 H -0.03 0.32 -0.22 -0.55 8.46 7.99 2nw2B1 SER 61 HA -0.17 0.05 0.39 -0.75 4.49 4.00 2nw2B1 SER 61 HB2 -0.42 -0.06 0.12 -0.04 3.95 3.54 2nw2B1 SER 61 HB3 -0.31 0.07 0.26 -0.04 3.93 3.91 2nw2B1 ASP 62 H 0.07 0.07 -0.29 -0.55 8.40 7.70 2nw2B1 ASP 62 HA 0.07 -0.01 0.39 -0.75 4.63 4.33 2nw2B1 ASP 62 HB2 0.04 0.00 0.08 -0.04 2.71 2.79 2nw2B1 ASP 62 HB3 0.05 0.03 0.06 -0.04 2.70 2.80 2nw2B1 GLY 64 H 0.02 0.11 0.22 -0.55 8.43 8.23 2nw2B1 GLY 64 HA2 -0.12 -0.05 0.33 -0.51 4.01 3.66 2nw2B1 GLY 64 HA3 -0.27 0.13 0.62 -0.51 4.01 3.97 2nw2B1 TYR 65 H 0.17 0.46 0.05 -0.55 8.29 8.42 2nw2B1 TYR 65 HA -0.01 0.26 1.10 -0.75 4.56 5.16 2nw2B1 TYR 65 HB2 0.18 0.06 -0.09 -0.04 3.06 3.16 2nw2B1 TYR 65 HB3 0.05 -0.03 -0.05 -0.04 2.98 2.90 2nw2B1 TYR 65 HD2 -0.05 0.04 -0.33 -0.04 7.15 6.78 2nw2B1 TYR 65 HE2 0.04 0.04 -0.12 -0.04 6.85 6.77 2nw2B1 SER 66 H 0.04 0.64 0.39 -0.55 8.46 8.98 2nw2B1 SER 66 HA -0.15 0.00 0.73 -0.75 4.49 4.31 2nw2B1 SER 66 HB2 -0.09 0.00 0.12 -0.04 3.95 3.94 2nw2B1 SER 66 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.85 2nw2B1 VAL 67 H -0.30 0.26 0.18 -0.55 8.24 7.83 2nw2B1 VAL 67 HA -0.23 0.37 1.03 -0.75 4.13 4.55 2nw2B1 VAL 67 HB -0.32 0.03 -0.05 -0.04 2.12 1.74 2nw2B1 VAL 67 HG13 -0.30 -0.00 -0.23 -0.04 0.97 0.40 2nw2B1 VAL 67 HG23 -0.14 -0.02 -0.15 -0.04 0.95 0.60 2nw2B1 SER 68 H -0.09 0.52 0.31 -0.55 8.46 8.66 2nw2B1 SER 68 HA 0.02 0.16 0.63 -0.75 4.49 4.54 2nw2B1 SER 68 HB2 0.01 -0.02 0.04 -0.04 3.95 3.93 2nw2B1 SER 68 HB3 -0.02 0.09 -0.08 -0.04 3.93 3.87 2nw2B1 ARG 69 H 0.05 0.21 -0.02 -0.55 8.46 8.14 2nw2B1 ARG 69 HA 0.15 0.32 0.86 -0.75 4.34 4.92 2nw2B1 ARG 69 HB2 0.10 0.03 -0.06 -0.04 1.90 1.92 2nw2B1 ARG 69 HB3 -0.05 -0.10 0.18 -0.04 1.80 1.79 2nw2B1 ARG 69 HG2 -0.18 0.11 -0.17 -0.04 1.67 1.39 2nw2B1 ARG 69 HG3 -0.06 -0.05 -0.14 -0.04 1.67 1.38 2nw2B1 ARG 69 HD2 0.03 0.33 0.16 -0.04 3.22 3.70 2nw2B1 ARG 69 HD3 -0.39 -0.12 -0.04 -0.04 3.22 2.64 2nw2B1 SER 70 H 0.04 0.19 -0.01 -0.55 8.46 8.13 2nw2B1 SER 70 HA -0.01 0.11 0.53 -0.75 4.49 4.37 2nw2B1 SER 70 HB2 -0.00 0.05 0.10 -0.04 3.95 4.05 2nw2B1 SER 70 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 2nw2B1 LYS 71 H 0.02 0.24 -0.08 -0.55 8.42 8.04 2nw2B1 LYS 71 HA -0.02 0.19 0.66 -0.75 4.32 4.40 2nw2B1 LYS 71 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 2nw2B1 LYS 71 HB3 0.01 0.14 -0.13 -0.04 1.79 1.76 2nw2B1 LYS 71 HG2 0.04 -0.02 -0.07 -0.04 1.46 1.37 2nw2B1 LYS 71 HG3 0.03 -0.21 -0.14 -0.04 1.46 1.11 2nw2B1 LYS 71 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 2nw2B1 LYS 71 HD3 0.03 0.07 -0.06 -0.04 1.68 1.68 2nw2B1 LYS 71 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.93 2nw2B1 LYS 71 HE3 0.11 -0.02 -0.10 -0.04 2.99 2.94 2nw2B1 THR 72 H -0.03 0.17 0.12 -0.55 8.28 8.00 2nw2B1 THR 72 HA -0.07 0.13 0.25 -0.75 4.39 3.95 2nw2B1 THR 72 HB -0.04 -0.04 0.09 -0.04 4.32 4.28 2nw2B1 THR 72 HG23 -0.05 0.04 -0.22 -0.04 1.22 0.94 2nw2B1 GLU 73 H -0.01 -0.01 -0.27 -0.55 8.60 7.76 2nw2B1 GLU 73 HA -0.12 0.09 0.19 -0.75 4.29 3.69 2nw2B1 GLU 73 HB2 0.05 -0.03 0.03 -0.04 2.09 2.10 2nw2B1 GLU 73 HB3 -0.20 0.10 0.15 -0.04 1.99 2.00 2nw2B1 GLU 73 HG2 -0.01 0.08 0.05 -0.04 2.34 2.42 2nw2B1 GLU 73 HG3 -0.07 -0.04 -0.06 -0.04 2.34 2.12 2nw2B1 ASP 74 H 0.04 0.19 -0.25 -0.55 8.40 7.83 2nw2B1 ASP 74 HA 0.12 0.44 1.13 -0.75 4.63 5.57 2nw2B1 ASP 74 HB2 0.09 -0.13 0.03 -0.04 2.71 2.66 2nw2B1 ASP 74 HB3 0.13 -0.01 -0.11 -0.04 2.70 2.67 2nw2B1 PHE 75 H 0.24 0.58 0.32 -0.55 8.34 8.93 2nw2B1 PHE 75 HA 0.08 0.23 0.85 -0.75 4.62 5.02 2nw2B1 PHE 75 HB2 -0.02 0.06 -0.13 -0.04 3.15 3.02 2nw2B1 PHE 75 HB3 -0.01 -0.07 0.12 -0.04 3.06 3.06 2nw2B1 PHE 75 HD2 -0.09 0.07 -0.15 -0.04 7.28 7.07 2nw2B1 PHE 75 HE2 0.09 -0.05 -0.33 -0.04 7.38 7.05 2nw2B1 PHE 75 HZ 0.11 -0.03 -0.48 -0.04 7.32 6.88 2nw2B1 LEU 76 H 0.09 0.57 0.30 -0.55 8.37 8.78 2nw2B1 LEU 76 HA 0.11 0.29 0.98 -0.75 4.35 4.98 2nw2B1 LEU 76 HB2 -0.02 -0.11 0.10 -0.04 1.64 1.57 2nw2B1 LEU 76 HB3 -0.04 0.07 -0.07 -0.04 1.64 1.56 2nw2B1 LEU 76 HG 0.07 -0.03 -0.08 -0.04 1.64 1.55 2nw2B1 LEU 76 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2nw2B1 LEU 76 HD23 0.10 0.00 -0.19 -0.04 0.89 0.75 2nw2B1 LEU 77 H -0.31 0.75 0.39 -0.55 8.37 8.65 2nw2B1 LEU 77 HA -0.41 0.22 1.00 -0.75 4.35 4.40 2nw2B1 LEU 77 HB2 -2.01 -0.02 -0.04 -0.04 1.64 -0.47 2nw2B1 LEU 77 HB3 -1.28 -0.05 0.16 -0.04 1.64 0.43 2nw2B1 LEU 77 HG -0.39 0.02 -0.32 -0.04 1.64 0.91 2nw2B1 LEU 77 HD13 -0.29 0.03 -0.10 -0.04 0.93 0.53 2nw2B1 LEU 77 HD23 -0.90 -0.01 -0.14 -0.04 0.89 -0.20 2nw2B1 THR 78 H -0.16 0.78 0.35 -0.55 8.28 8.71 2nw2B1 THR 78 HA -0.15 0.36 1.21 -0.75 4.39 5.05 2nw2B1 THR 78 HB -0.08 -0.09 -0.01 -0.04 4.32 4.09 2nw2B1 THR 78 HG23 -0.07 -0.01 -0.32 -0.04 1.22 0.79 2nw2B1 LEU 79 H -0.11 0.82 0.32 -0.55 8.37 8.85 2nw2B1 LEU 79 HA -0.14 0.28 0.90 -0.75 4.35 4.63 2nw2B1 LEU 79 HB2 -0.11 -0.04 0.24 -0.04 1.64 1.69 2nw2B1 LEU 79 HB3 -0.14 -0.07 -0.01 -0.04 1.64 1.38 2nw2B1 LEU 79 HG -0.21 0.11 -0.04 -0.04 1.64 1.46 2nw2B1 LEU 79 HD13 -0.15 -0.03 -0.26 -0.04 0.93 0.46 2nw2B1 LEU 79 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 2nw2B1 GLU 80 H -0.08 0.24 -0.00 -0.55 8.60 8.21 2nw2B1 GLU 80 HA -0.05 0.06 0.28 -0.75 4.29 3.83 2nw2B1 GLU 80 HB2 -0.05 0.00 0.00 -0.04 2.09 2.01 2nw2B1 GLU 80 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 2nw2B1 GLU 80 HG2 -0.05 -0.04 -0.11 -0.04 2.34 2.11 2nw2B1 GLU 80 HG3 -0.03 0.01 -0.06 -0.04 2.34 2.22 2nw2B1 SER 81 H -0.08 0.06 -0.48 -0.55 8.46 7.42 2nw2B1 SER 81 HA -0.03 0.22 0.16 -0.75 4.49 4.08 2nw2B1 SER 81 HB2 -0.03 0.12 -0.23 -0.04 3.95 3.77 2nw2B1 SER 81 HB3 -0.04 -0.09 -0.01 -0.04 3.93 3.75 2nw2B1 ALA 82 H -0.04 0.72 -0.14 -0.55 8.40 8.40 2nw2B1 ALA 82 HA -0.07 -0.01 0.20 -0.75 4.34 3.70 2nw2B1 ALA 82 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 2nw2B1 THR 83 H -0.04 0.16 0.17 -0.55 8.28 8.02 2nw2B1 THR 83 HA -0.00 0.22 0.97 -0.75 4.39 4.83 2nw2B1 THR 83 HB -0.00 -0.05 0.14 -0.04 4.32 4.36 2nw2B1 THR 83 HG23 -0.04 0.06 -0.02 -0.04 1.22 1.18 2nw2B1 SER 84 H 0.03 0.18 0.12 -0.55 8.46 8.24 2nw2B1 SER 84 HA 0.06 0.00 0.33 -0.75 4.49 4.13 2nw2B1 SER 84 HB2 0.07 0.00 0.15 -0.04 3.95 4.12 2nw2B1 SER 84 HB3 0.05 0.00 0.11 -0.04 3.93 4.05 2nw2B1 SER 85 H 0.03 0.06 -0.19 -0.55 8.46 7.82 2nw2B1 SER 85 HA 0.06 0.15 0.46 -0.75 4.49 4.40 2nw2B1 SER 85 HB2 0.04 0.09 0.09 -0.04 3.95 4.13 2nw2B1 SER 85 HB3 0.03 -0.03 0.08 -0.04 3.93 3.97 2nw2B1 GLN 86 H 0.05 0.27 -0.52 -0.55 8.47 7.73 2nw2B1 GLN 86 HA 0.18 0.19 0.61 -0.75 4.36 4.59 2nw2B1 GLN 86 HB2 0.04 0.01 0.05 -0.04 2.15 2.20 2nw2B1 GLN 86 HB3 0.17 0.01 0.06 -0.04 2.02 2.21 2nw2B1 GLN 86 HG2 -0.06 0.13 -0.08 -0.04 2.40 2.35 2nw2B1 GLN 86 HG3 -0.04 -0.14 -0.08 -0.04 2.39 2.08 2nw2B1 GLN 86 HE21 -0.64 0.32 0.07 -0.04 6.97 6.68 2nw2B1 GLN 86 HE22 -1.13 0.09 -0.08 -0.04 7.69 6.53 2nw2B1 THR 87 H 0.11 0.36 -0.25 -0.55 8.28 7.95 2nw2B1 THR 87 HA 0.16 0.15 0.65 -0.75 4.39 4.61 2nw2B1 THR 87 HB 0.11 0.06 0.24 -0.04 4.32 4.69 2nw2B1 THR 87 HG23 0.13 0.00 0.06 -0.04 1.22 1.37 2nw2B1 SER 88 H 0.19 0.49 0.44 -0.55 8.46 9.03 2nw2B1 SER 88 HA 0.02 0.06 0.47 -0.75 4.49 4.28 2nw2B1 SER 88 HB2 -0.07 0.20 -0.44 -0.04 3.95 3.61 2nw2B1 SER 88 HB3 -0.58 -0.04 -0.21 -0.04 3.93 3.06 2nw2B1 VAL 89 H -0.05 0.39 0.27 -0.55 8.24 8.30 2nw2B1 VAL 89 HA -0.02 0.30 1.06 -0.75 4.13 4.71 2nw2B1 VAL 89 HB 0.13 0.03 0.20 -0.04 2.12 2.43 2nw2B1 VAL 89 HG13 -0.26 -0.01 -0.15 -0.04 0.97 0.51 2nw2B1 VAL 89 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93 2nw2B1 TYR 90 H 0.10 0.71 0.33 -0.55 8.29 8.88 2nw2B1 TYR 90 HA 0.23 0.28 0.99 -0.75 4.56 5.30 2nw2B1 TYR 90 HB2 0.03 -0.01 0.11 -0.04 3.06 3.15 2nw2B1 TYR 90 HB3 0.23 -0.02 -0.05 -0.04 2.98 3.10 2nw2B1 TYR 90 HD2 -0.05 0.07 -0.12 -0.04 7.15 7.00 2nw2B1 TYR 90 HE2 -0.08 0.05 -0.09 -0.04 6.85 6.69 2nw2B1 PHE 91 H 0.62 0.58 0.23 -0.55 8.34 9.21 2nw2B1 PHE 91 HA 0.24 0.04 0.90 -0.75 4.62 5.05 2nw2B1 PHE 91 HB2 0.27 -0.06 -0.01 -0.04 3.15 3.31 2nw2B1 PHE 91 HB3 0.33 0.09 -0.08 -0.04 3.06 3.36 2nw2B1 PHE 91 HD2 0.09 0.13 -0.21 -0.04 7.28 7.25 2nw2B1 PHE 91 HE2 -0.01 0.05 -0.17 -0.04 7.38 7.21 2nw2B1 PHE 91 HZ -0.03 0.04 -0.09 -0.04 7.32 7.20 2nw2B1 CYS 92 H -0.07 0.04 0.14 -0.55 8.50 8.06 2nw2B1 CYS 92 HA -0.33 0.35 1.19 -0.75 4.58 5.04 2nw2B1 CYS 92 HB2 -1.00 0.15 0.24 -0.04 2.97 2.31 2nw2B1 CYS 92 HB3 -2.49 -0.02 0.07 -0.04 2.97 0.50 2nw2B1 ALA 93 H -0.06 0.56 0.40 -0.55 8.40 8.75 2nw2B1 ALA 93 HA -0.17 0.22 0.75 -0.75 4.34 4.39 2nw2B1 ALA 93 HB3 -0.69 -0.02 -0.13 -0.04 1.41 0.53 2nw2B1 THR 94 H 0.01 0.60 0.40 -0.55 8.28 8.75 2nw2B1 THR 94 HA 0.16 0.28 0.90 -0.75 4.39 4.97 2nw2B1 THR 94 HB 0.19 0.11 0.17 -0.04 4.32 4.75 2nw2B1 THR 94 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.95 2nw2B1 GLY 95 H 0.20 0.66 0.29 -0.55 8.43 9.04 2nw2B1 GLY 95 HA2 -0.16 0.11 0.35 -0.51 4.01 3.79 2nw2B1 GLY 95 HA3 0.05 0.08 0.51 -0.51 4.01 4.14 2nw2B1 THR 96 H -0.18 0.26 0.16 -0.55 8.28 7.97 2nw2B1 THR 96 HA -0.00 0.09 0.74 -0.75 4.39 4.46 2nw2B1 THR 96 HB -0.03 0.06 0.15 -0.04 4.32 4.47 2nw2B1 THR 96 HG23 -0.18 0.02 0.03 -0.04 1.22 1.05 2nw2B1 GLY 97 H -0.22 0.07 -0.19 -0.55 8.43 7.54 2nw2B1 GLY 97 HA2 -0.71 0.04 0.19 -0.51 4.01 3.02 2nw2B1 GLY 97 HA3 -1.13 0.14 0.42 -0.51 4.01 2.94 2nw2B1 ASP 98 H -0.14 -0.06 -0.26 -0.55 8.40 7.39 2nw2B1 ASP 98 HA -0.08 0.17 0.56 -0.75 4.63 4.53 2nw2B1 ASP 98 HB2 -0.06 -0.02 0.02 -0.04 2.71 2.60 2nw2B1 ASP 98 HB3 -0.05 -0.10 0.02 -0.04 2.70 2.53 2nw2B1 SER 99 H -0.05 0.15 0.15 -0.55 8.46 8.16 2nw2B1 SER 99 HA -0.07 0.15 0.34 -0.75 4.49 4.14 2nw2B1 SER 99 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 2nw2B1 SER 99 HB3 -0.04 0.03 0.11 -0.04 3.93 3.98 2nw2B1 ASN 100 H -0.05 -0.03 -0.30 -0.55 8.53 7.60 2nw2B1 ASN 100 HA -0.05 0.27 0.80 -0.75 4.76 5.03 2nw2B1 ASN 100 HB2 -0.03 0.03 0.13 -0.04 2.88 2.98 2nw2B1 ASN 100 HB3 -0.03 0.00 -0.08 -0.04 2.79 2.64 2nw2B1 ASN 100 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 2nw2B1 ASN 100 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.70 2nw2B1 GLN 101 H -0.07 0.28 -0.28 -0.55 8.47 7.85 2nw2B1 GLN 101 HA -0.04 0.23 0.85 -0.75 4.36 4.64 2nw2B1 GLN 101 HB2 -0.06 -0.14 0.03 -0.04 2.15 1.94 2nw2B1 GLN 101 HB3 -0.03 0.09 0.07 -0.04 2.02 2.12 2nw2B1 GLN 101 HG2 -0.03 -0.16 -0.31 -0.04 2.40 1.85 2nw2B1 GLN 101 HG3 -0.02 -0.03 -0.04 -0.04 2.39 2.25 2nw2B1 GLN 101 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2nw2B1 GLN 101 HE22 -0.01 -0.08 -0.09 -0.04 7.69 7.47 2nw2B1 PRO 105 HA -0.12 0.08 0.46 -0.51 4.44 4.36 2nw2B1 PRO 105 HB2 -0.22 0.23 0.05 -0.04 2.28 2.30 2nw2B1 PRO 105 HB3 -0.11 0.01 0.09 -0.04 2.02 1.97 2nw2B1 PRO 105 HG2 -0.25 0.01 -0.01 -0.04 2.03 1.74 2nw2B1 PRO 105 HG3 -0.10 0.04 0.05 -0.04 2.03 1.99 2nw2B1 PRO 105 HD2 -0.04 0.05 0.21 -0.04 3.68 3.86 2nw2B1 PRO 105 HD3 -0.06 0.18 0.14 -0.04 3.65 3.87 2nw2B1 GLN 106 H -0.15 0.09 0.15 -0.55 8.47 8.02 2nw2B1 GLN 106 HA -0.16 0.20 0.90 -0.75 4.36 4.54 2nw2B1 GLN 106 HB2 -0.29 -0.03 0.01 -0.04 2.15 1.81 2nw2B1 GLN 106 HB3 -0.56 -0.01 -0.02 -0.04 2.02 1.39 2nw2B1 GLN 106 HG2 -0.45 -0.01 -0.16 -0.04 2.40 1.73 2nw2B1 GLN 106 HG3 -0.28 0.01 -0.11 -0.04 2.39 1.97 2nw2B1 GLN 106 HE21 -0.12 -0.00 -0.09 -0.04 6.97 6.72 2nw2B1 GLN 106 HE22 -0.15 -0.01 -0.04 -0.04 7.69 7.46 2nw2B1 HIS 107 H -0.02 0.64 0.35 -0.55 8.41 8.84 2nw2B1 HIS 107 HA 0.07 0.15 0.89 -0.75 4.63 4.99 2nw2B1 HIS 107 HB2 0.07 -0.08 0.13 -0.04 3.26 3.35 2nw2B1 HIS 107 HB3 0.05 0.03 0.04 -0.04 3.20 3.27 2nw2B1 HIS 107 HD2 0.06 0.01 -0.01 -0.04 6.97 6.98 2nw2B1 HIS 107 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 2nw2B1 PHE 108 H 0.28 0.19 0.17 -0.55 8.34 8.43 2nw2B1 PHE 108 HA 0.06 0.18 0.93 -0.75 4.62 5.04 2nw2B1 PHE 108 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.14 2nw2B1 PHE 108 HB3 0.07 0.23 0.03 -0.04 3.06 3.34 2nw2B1 PHE 108 HD2 -0.04 0.05 -0.16 -0.04 7.28 7.09 2nw2B1 PHE 108 HE2 -0.39 -0.01 -0.16 -0.04 7.38 6.78 2nw2B1 PHE 108 HZ -0.46 -0.01 -0.13 -0.04 7.32 6.67 2nw2B1 GLY 109 H 0.17 0.65 0.27 -0.55 8.43 8.97 2nw2B1 GLY 109 HA2 0.11 0.15 0.70 -0.51 4.01 4.45 2nw2B1 GLY 109 HA3 0.09 -0.07 0.32 -0.51 4.01 3.84 2nw2B1 ASP 110 H 0.07 0.11 0.18 -0.55 8.40 8.21 2nw2B1 ASP 110 HA 0.19 0.00 0.45 -0.75 4.63 4.52 2nw2B1 ASP 110 HB2 0.02 0.00 0.17 -0.04 2.71 2.87 2nw2B1 ASP 110 HB3 0.03 0.00 0.17 -0.04 2.70 2.86 2nw2B1 GLY 111 H -0.05 -0.11 -0.15 -0.55 8.43 7.58 2nw2B1 GLY 111 HA2 -0.64 0.26 0.44 -0.51 4.01 3.56 2nw2B1 GLY 111 HA3 -0.89 0.17 0.55 -0.51 4.01 3.34 2nw2B1 THR 112 H -0.27 0.36 0.28 -0.55 8.28 8.10 2nw2B1 THR 112 HA -0.27 0.33 0.90 -0.75 4.39 4.59 2nw2B1 THR 112 HB 0.07 -0.10 0.09 -0.04 4.32 4.34 2nw2B1 THR 112 HG23 -0.10 -0.04 -0.47 -0.04 1.22 0.56 2nw2B1 ARG 113 H -0.46 0.49 0.29 -0.55 8.46 8.22 2nw2B1 ARG 113 HA -0.10 0.16 0.95 -0.75 4.34 4.59 2nw2B1 ARG 113 HB2 -0.70 -0.05 0.24 -0.04 1.90 1.35 2nw2B1 ARG 113 HB3 -0.45 0.01 0.02 -0.04 1.80 1.35 2nw2B1 ARG 113 HG2 -0.13 -0.00 0.04 -0.04 1.67 1.54 2nw2B1 ARG 113 HG3 -0.31 0.00 0.06 -0.04 1.67 1.38 2nw2B1 ARG 113 HD2 -0.06 -0.04 0.10 -0.04 3.22 3.18 2nw2B1 ARG 113 HD3 -0.03 0.04 0.06 -0.04 3.22 3.25 2nw2B1 LEU 114 H 0.12 0.73 0.40 -0.55 8.37 9.07 2nw2B1 LEU 114 HA 0.12 0.30 1.01 -0.75 4.35 5.02 2nw2B1 LEU 114 HB2 0.01 -0.03 -0.17 -0.04 1.64 1.41 2nw2B1 LEU 114 HB3 0.31 0.05 0.15 -0.04 1.64 2.11 2nw2B1 LEU 114 HG 0.10 -0.07 -0.41 -0.04 1.64 1.22 2nw2B1 LEU 114 HD13 -0.01 0.03 -0.17 -0.04 0.93 0.73 2nw2B1 LEU 114 HD23 -0.11 0.02 -0.15 -0.04 0.89 0.61 2nw2B1 SER 115 H 0.22 0.71 0.35 -0.55 8.46 9.20 2nw2B1 SER 115 HA 0.14 0.11 0.92 -0.75 4.49 4.91 2nw2B1 SER 115 HB2 -0.02 0.01 -0.01 -0.04 3.95 3.90 2nw2B1 SER 115 HB3 -0.03 0.03 0.21 -0.04 3.93 4.11 2nw2B1 ILE 116 H 0.11 0.24 0.11 -0.55 8.25 8.16 2nw2B1 ILE 116 HA 0.07 0.00 0.81 -0.75 4.18 4.31 2nw2B1 ILE 116 HB 0.07 -0.04 -0.10 -0.04 1.89 1.79 2nw2B1 ILE 116 HG12 0.09 0.01 -0.48 -0.04 1.49 1.06 2nw2B1 ILE 116 HG13 0.05 0.00 -0.30 -0.04 1.21 0.92 2nw2B1 ILE 116 HG23 0.04 0.00 -0.65 -0.04 0.93 0.27 2nw2B1 ILE 116 HD13 0.03 0.05 -0.35 -0.04 0.88 0.56 2nw2B1 LEU 117 H 0.08 0.73 0.26 -0.55 8.37 8.90 2nw2B1 LEU 117 HA 0.11 0.16 0.91 -0.75 4.35 4.77 2nw2B1 LEU 117 HB2 0.13 0.04 -0.19 -0.04 1.64 1.58 2nw2B1 LEU 117 HB3 0.13 -0.03 -0.09 -0.04 1.64 1.62 2nw2B1 LEU 117 HG 0.17 -0.07 -0.41 -0.04 1.64 1.29 2nw2B1 LEU 117 HD13 0.30 0.03 -0.18 -0.04 0.93 1.05 2nw2B1 LEU 117 HD23 0.32 0.04 -0.14 -0.04 0.89 1.07 2nw2B1 GLU 118 H 0.06 0.20 0.18 -0.55 8.60 8.49 2nw2B1 GLU 118 HA 0.03 0.06 0.60 -0.75 4.29 4.23 2nw2B1 GLU 118 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 2nw2B1 GLU 118 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 2nw2B1 GLU 118 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 2nw2B1 GLU 118 HG3 0.03 -0.06 0.08 -0.04 2.34 2.35 2nw2B1 ASP 119 H 0.05 0.11 -0.17 -0.55 8.40 7.85 2nw2B1 ASP 119 HA 0.02 0.19 0.88 -0.75 4.63 4.97 2nw2B1 ASP 119 HB2 0.00 0.06 -0.16 -0.04 2.71 2.57 2nw2B1 ASP 119 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 2nw2B1 LEU 120 H 0.06 0.25 0.09 -0.55 8.37 8.23 2nw2B1 LEU 120 HA 0.17 0.11 0.35 -0.75 4.35 4.22 2nw2B1 LEU 120 HB2 0.20 0.04 0.09 -0.04 1.64 1.93 2nw2B1 LEU 120 HB3 0.36 0.09 0.11 -0.04 1.64 2.15 2nw2B1 LEU 120 HG 0.10 -0.02 -0.01 -0.04 1.64 1.67 2nw2B1 LEU 120 HD13 0.15 0.04 0.04 -0.04 0.93 1.12 2nw2B1 LEU 120 HD23 0.12 -0.03 -0.29 -0.04 0.89 0.65 2nw2B1 ASN 121 H -0.01 0.01 -0.35 -0.55 8.53 7.63 2nw2B1 ASN 121 HA 0.03 0.20 0.59 -0.75 4.76 4.83 2nw2B1 ASN 121 HB2 -0.19 0.03 0.11 -0.04 2.88 2.79 2nw2B1 ASN 121 HB3 -0.20 -0.08 0.06 -0.04 2.79 2.53 2nw2B1 ASN 121 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.91 2nw2B1 ASN 121 HD22 -0.07 -0.01 -0.01 -0.04 7.74 7.60 2nw2B1 LYS 122 H 0.07 0.25 -0.48 -0.55 8.42 7.71 2nw2B1 LYS 122 HA 0.13 0.16 0.70 -0.75 4.32 4.55 2nw2B1 LYS 122 HB2 0.06 0.01 0.02 -0.04 1.87 1.92 2nw2B1 LYS 122 HB3 -0.27 0.05 0.07 -0.04 1.79 1.61 2nw2B1 LYS 122 HG2 -0.00 -0.11 -0.06 -0.04 1.46 1.25 2nw2B1 LYS 122 HG3 -0.06 -0.10 0.01 -0.04 1.46 1.27 2nw2B1 LYS 122 HD2 0.01 0.08 -0.02 -0.04 1.69 1.72 2nw2B1 LYS 122 HD3 -0.03 -0.07 -0.07 -0.04 1.68 1.47 2nw2B1 LYS 122 HE2 -0.16 -0.12 -0.04 -0.04 2.99 2.62 2nw2B1 LYS 122 HE3 -0.33 0.20 0.06 -0.04 2.99 2.88 2nw2B1 VAL 123 H 0.13 0.37 -0.27 -0.55 8.24 7.93 2nw2B1 VAL 123 HA 0.44 0.20 0.51 -0.75 4.13 4.53 2nw2B1 VAL 123 HB 0.12 0.05 0.19 -0.04 2.12 2.44 2nw2B1 VAL 123 HG13 0.25 0.01 0.02 -0.04 0.97 1.21 2nw2B1 VAL 123 HG23 0.22 -0.07 -0.03 -0.04 0.95 1.03 2nw2B1 PHE 124 H 0.43 0.48 0.41 -0.55 8.34 9.12 2nw2B1 PHE 124 HA 0.01 0.14 0.87 -0.75 4.62 4.89 2nw2B1 PHE 124 HB2 0.09 -0.09 0.15 -0.04 3.15 3.26 2nw2B1 PHE 124 HB3 0.00 0.17 0.09 -0.04 3.06 3.28 2nw2B1 PHE 124 HD2 0.08 0.07 -0.12 -0.04 7.28 7.26 2nw2B1 PHE 124 HE2 0.04 -0.08 -0.03 -0.04 7.38 7.26 2nw2B1 PHE 124 HZ 0.04 -0.10 -0.01 -0.04 7.32 7.21 2nw2B1 PRO 125 HA -1.67 0.09 0.60 -0.51 4.44 2.94 2nw2B1 PRO 125 HB2 -0.25 0.11 -0.03 -0.04 2.28 2.08 2nw2B1 PRO 125 HB3 -0.34 0.04 0.02 -0.04 2.02 1.70 2nw2B1 PRO 125 HG2 -0.07 0.02 -0.06 -0.04 2.03 1.87 2nw2B1 PRO 125 HG3 -0.10 0.02 -0.01 -0.04 2.03 1.90 2nw2B1 PRO 125 HD2 0.08 0.07 0.21 -0.04 3.68 4.00 2nw2B1 PRO 125 HD3 -0.11 0.12 0.13 -0.04 3.65 3.74 2nw2B1 PRO 126 HA 0.12 0.27 0.45 -0.51 4.44 4.77 2nw2B1 PRO 126 HB2 -0.02 0.03 -0.15 -0.04 2.28 2.10 2nw2B1 PRO 126 HB3 -0.10 -0.05 -0.06 -0.04 2.02 1.77 2nw2B1 PRO 126 HG2 -0.11 0.00 -0.02 -0.04 2.03 1.86 2nw2B1 PRO 126 HG3 -0.17 -0.01 -0.08 -0.04 2.03 1.73 2nw2B1 PRO 126 HD2 -0.39 0.10 0.15 -0.04 3.68 3.51 2nw2B1 PRO 126 HD3 -0.53 0.11 0.10 -0.04 3.65 3.29 2nw2B1 GLU 127 H 0.06 0.56 0.33 -0.55 8.60 9.00 2nw2B1 GLU 127 HA -0.00 0.16 0.71 -0.75 4.29 4.40 2nw2B1 GLU 127 HB2 0.03 -0.04 0.10 -0.04 2.09 2.14 2nw2B1 GLU 127 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 2nw2B1 GLU 127 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 2nw2B1 GLU 127 HG3 0.02 0.09 -0.07 -0.04 2.34 2.34 2nw2B1 VAL 128 H -0.01 0.25 0.10 -0.55 8.24 8.03 2nw2B1 VAL 128 HA 0.02 0.37 1.02 -0.75 4.13 4.79 2nw2B1 VAL 128 HB -0.05 -0.01 -0.28 -0.04 2.12 1.74 2nw2B1 VAL 128 HG13 -0.09 -0.00 -0.28 -0.04 0.97 0.56 2nw2B1 VAL 128 HG23 -0.06 0.03 -0.38 -0.04 0.95 0.51 2nw2B1 ALA 129 H 0.04 0.53 0.29 -0.55 8.40 8.72 2nw2B1 ALA 129 HA -0.08 0.12 0.78 -0.75 4.34 4.40 2nw2B1 ALA 129 HB3 -0.14 0.02 -0.03 -0.04 1.41 1.22 2nw2B1 VAL 130 H -0.13 0.20 0.15 -0.55 8.24 7.92 2nw2B1 VAL 130 HA 0.12 0.28 1.03 -0.75 4.13 4.80 2nw2B1 VAL 130 HB 0.06 0.03 -0.09 -0.04 2.12 2.08 2nw2B1 VAL 130 HG13 0.24 -0.00 -0.31 -0.04 0.97 0.86 2nw2B1 VAL 130 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 2nw2B1 PHE 131 H 0.33 0.81 0.34 -0.55 8.34 9.27 2nw2B1 PHE 131 HA 0.04 0.10 0.85 -0.75 4.62 4.86 2nw2B1 PHE 131 HB2 0.03 -0.05 0.18 -0.04 3.15 3.26 2nw2B1 PHE 131 HB3 0.00 0.04 0.05 -0.04 3.06 3.11 2nw2B1 PHE 131 HD2 0.04 0.08 -0.09 -0.04 7.28 7.26 2nw2B1 PHE 131 HE2 0.03 -0.00 -0.09 -0.04 7.38 7.28 2nw2B1 PHE 131 HZ 0.03 0.00 -0.09 -0.04 7.32 7.22 2nw2B1 GLU 132 H 0.06 0.11 0.15 -0.55 8.60 8.38 2nw2B1 GLU 132 HA -0.23 0.08 0.37 -0.75 4.29 3.75 2nw2B1 GLU 132 HB2 0.05 -0.04 0.08 -0.04 2.09 2.14 2nw2B1 GLU 132 HB3 -0.05 0.08 0.04 -0.04 1.99 2.02 2nw2B1 GLU 132 HG2 0.25 -0.00 -0.03 -0.04 2.34 2.51 2nw2B1 GLU 132 HG3 0.12 -0.01 0.05 -0.04 2.34 2.46 2nw2B1 PRO 133 HA -0.28 0.20 0.43 -0.51 4.44 4.27 2nw2B1 PRO 133 HB2 -0.76 0.01 -0.09 -0.04 2.28 1.40 2nw2B1 PRO 133 HB3 -0.46 -0.16 0.03 -0.04 2.02 1.38 2nw2B1 PRO 133 HG2 -1.89 0.03 -0.10 -0.04 2.03 0.02 2nw2B1 PRO 133 HG3 -0.80 0.05 -0.39 -0.04 2.03 0.85 2nw2B1 PRO 133 HD2 -2.22 0.11 0.09 -0.04 3.68 1.63 2nw2B1 PRO 133 HD3 -1.17 0.12 0.13 -0.04 3.65 2.69 2nw2B1 SER 134 H -0.14 0.13 0.22 -0.55 8.46 8.13 2nw2B1 SER 134 HA -0.04 0.14 0.66 -0.75 4.49 4.49 2nw2B1 SER 134 HB2 -0.05 0.17 0.17 -0.04 3.95 4.20 2nw2B1 SER 134 HB3 -0.06 -0.00 0.24 -0.04 3.93 4.06 2nw2B1 GLU 135 H 0.00 0.25 0.20 -0.55 8.60 8.51 2nw2B1 GLU 135 HA 0.03 0.12 0.51 -0.75 4.29 4.20 2nw2B1 GLU 135 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 2nw2B1 GLU 135 HB3 0.05 0.03 0.05 -0.04 1.99 2.08 2nw2B1 GLU 135 HG2 0.07 0.05 0.09 -0.04 2.34 2.51 2nw2B1 GLU 135 HG3 0.08 0.04 0.04 -0.04 2.34 2.46 2nw2B1 ALA 136 H -0.00 0.08 -0.15 -0.55 8.40 7.78 2nw2B1 ALA 136 HA 0.02 0.14 0.48 -0.75 4.34 4.23 2nw2B1 ALA 136 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2nw2B1 GLU 137 H -0.02 0.07 -0.22 -0.55 8.60 7.88 2nw2B1 GLU 137 HA 0.03 0.08 0.47 -0.75 4.29 4.11 2nw2B1 GLU 137 HB2 -0.04 -0.04 0.13 -0.04 2.09 2.10 2nw2B1 GLU 137 HB3 -0.06 0.12 0.18 -0.04 1.99 2.19 2nw2B1 GLU 137 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.15 2nw2B1 GLU 137 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 2nw2B1 ILE 138 H -0.01 0.39 -0.16 -0.55 8.25 7.92 2nw2B1 ILE 138 HA 0.02 0.09 0.40 -0.75 4.18 3.94 2nw2B1 ILE 138 HB 0.05 0.10 0.16 -0.04 1.89 2.16 2nw2B1 ILE 138 HG12 0.03 -0.08 -0.14 -0.04 1.49 1.27 2nw2B1 ILE 138 HG13 -0.07 0.04 0.03 -0.04 1.21 1.17 2nw2B1 ILE 138 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.83 2nw2B1 ILE 138 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 2nw2B1 SER 139 H 0.05 0.49 -0.16 -0.55 8.46 8.29 2nw2B1 SER 139 HA 0.05 0.03 0.37 -0.75 4.49 4.18 2nw2B1 SER 139 HB2 0.06 0.04 0.13 -0.04 3.95 4.13 2nw2B1 SER 139 HB3 0.05 -0.02 0.03 -0.04 3.93 3.96 2nw2B1 HIS 140 H 0.13 0.41 -0.22 -0.55 8.41 8.19 2nw2B1 HIS 140 HA 0.00 0.08 0.55 -0.75 4.63 4.51 2nw2B1 HIS 140 HB2 -0.00 0.00 0.11 -0.04 3.26 3.34 2nw2B1 HIS 140 HB3 -0.01 0.01 0.13 -0.04 3.20 3.28 2nw2B1 HIS 140 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.80 2nw2B1 HIS 140 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.70 2nw2B1 THR 141 H 0.05 0.37 -0.04 -0.55 8.28 8.10 2nw2B1 THR 141 HA -0.07 0.27 1.02 -0.75 4.39 4.85 2nw2B1 THR 141 HB -0.00 -0.02 0.05 -0.04 4.32 4.30 2nw2B1 THR 141 HG23 0.10 0.00 -0.12 -0.04 1.22 1.15 2nw2B1 GLN 142 H 0.02 0.49 0.14 -0.55 8.47 8.57 2nw2B1 GLN 142 HA 0.04 0.00 0.43 -0.75 4.36 4.07 2nw2B1 GLN 142 HB2 0.01 0.00 0.11 -0.04 2.15 2.22 2nw2B1 GLN 142 HB3 0.03 0.00 0.28 -0.04 2.02 2.29 2nw2B1 GLN 142 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 2nw2B1 GLN 142 HG3 0.02 0.00 0.06 -0.04 2.39 2.43 2nw2B1 GLN 142 HE21 -0.02 0.11 -0.18 -0.04 6.97 6.84 2nw2B1 GLN 142 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2nw2B1 LYS 143 H 0.01 0.21 -0.29 -0.55 8.42 7.79 2nw2B1 LYS 143 HA 0.01 0.08 0.87 -0.75 4.32 4.53 2nw2B1 LYS 143 HB2 -0.02 -0.02 -0.14 -0.04 1.87 1.66 2nw2B1 LYS 143 HB3 -0.03 0.01 -0.05 -0.04 1.79 1.67 2nw2B1 LYS 143 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.30 2nw2B1 LYS 143 HG3 -0.00 0.12 -0.37 -0.04 1.46 1.17 2nw2B1 LYS 143 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 2nw2B1 LYS 143 HD3 -0.03 -0.02 -0.11 -0.04 1.68 1.48 2nw2B1 LYS 143 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 2nw2B1 LYS 143 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.83 2nw2B1 ALA 144 H -0.05 0.65 0.13 -0.55 8.40 8.59 2nw2B1 ALA 144 HA -0.16 0.07 0.79 -0.75 4.34 4.28 2nw2B1 ALA 144 HB3 -0.18 0.01 -0.17 -0.04 1.41 1.03 2nw2B1 THR 145 H -0.18 0.12 0.12 -0.55 8.28 7.79 2nw2B1 THR 145 HA -0.20 0.26 1.00 -0.75 4.39 4.70 2nw2B1 THR 145 HB -0.11 -0.06 0.09 -0.04 4.32 4.20 2nw2B1 THR 145 HG23 -0.09 0.03 -0.20 -0.04 1.22 0.92 2nw2B1 LEU 146 H -0.31 0.73 0.35 -0.55 8.37 8.59 2nw2B1 LEU 146 HA -0.16 0.25 0.83 -0.75 4.35 4.52 2nw2B1 LEU 146 HB2 -0.43 -0.04 0.10 -0.04 1.64 1.23 2nw2B1 LEU 146 HB3 0.09 0.02 -0.05 -0.04 1.64 1.66 2nw2B1 LEU 146 HG -0.52 0.01 -0.04 -0.04 1.64 1.05 2nw2B1 LEU 146 HD13 -0.57 -0.01 -0.10 -0.04 0.93 0.21 2nw2B1 LEU 146 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 2nw2B1 VAL 147 H 0.17 0.51 0.27 -0.55 8.24 8.63 2nw2B1 VAL 147 HA 0.26 0.32 1.12 -0.75 4.13 5.08 2nw2B1 VAL 147 HB 0.12 -0.05 0.10 -0.04 2.12 2.24 2nw2B1 VAL 147 HG13 0.06 -0.00 -0.15 -0.04 0.97 0.84 2nw2B1 VAL 147 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 2nw2B1 CYS 148 H 0.41 0.69 0.33 -0.55 8.50 9.38 2nw2B1 CYS 148 HA 0.18 0.30 1.06 -0.75 4.58 5.36 2nw2B1 CYS 148 HB2 -0.53 -0.03 -0.07 -0.04 2.97 2.30 2nw2B1 CYS 148 HB3 -0.06 -0.06 0.05 -0.04 2.97 2.86 2nw2B1 LEU 149 H 0.21 0.65 0.30 -0.55 8.37 8.98 2nw2B1 LEU 149 HA 0.12 0.25 1.11 -0.75 4.35 5.08 2nw2B1 LEU 149 HB2 0.35 -0.03 0.11 -0.04 1.64 2.03 2nw2B1 LEU 149 HB3 0.15 0.02 -0.11 -0.04 1.64 1.66 2nw2B1 LEU 149 HG -0.01 -0.03 -0.19 -0.04 1.64 1.37 2nw2B1 LEU 149 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.80 2nw2B1 LEU 149 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 2nw2B1 ALA 150 H 0.12 0.74 0.31 -0.55 8.40 9.03 2nw2B1 ALA 150 HA 0.09 0.42 1.20 -0.75 4.34 5.29 2nw2B1 ALA 150 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 2nw2B1 THR 151 H 0.16 0.62 0.38 -0.55 8.28 8.90 2nw2B1 THR 151 HA 0.13 0.12 1.00 -0.75 4.39 4.89 2nw2B1 THR 151 HB 0.04 -0.00 0.02 -0.04 4.32 4.33 2nw2B1 THR 151 HG23 0.09 -0.02 -0.24 -0.04 1.22 1.01 2nw2B1 GLY 152 H -0.04 0.25 0.17 -0.55 8.43 8.26 2nw2B1 GLY 152 HA2 -0.12 -0.06 0.27 -0.51 4.01 3.59 2nw2B1 GLY 152 HA3 -0.05 0.05 0.23 -0.51 4.01 3.73 2nw2B1 PHE 153 H -0.11 0.24 -0.11 -0.55 8.34 7.81 2nw2B1 PHE 153 HA 0.05 0.41 0.55 -0.75 4.62 4.87 2nw2B1 PHE 153 HB2 0.03 0.12 -0.06 -0.04 3.15 3.20 2nw2B1 PHE 153 HB3 -0.06 -0.05 -0.31 -0.04 3.06 2.60 2nw2B1 PHE 153 HD2 0.15 0.11 -0.36 -0.04 7.28 7.14 2nw2B1 PHE 153 HE2 0.03 -0.03 -0.24 -0.04 7.38 7.10 2nw2B1 PHE 153 HZ 0.05 0.00 -0.28 -0.04 7.32 7.05 2nw2B1 PHE 154 H 0.45 0.71 0.35 -0.55 8.34 9.30 2nw2B1 PHE 154 HA 0.43 -0.09 0.35 -0.75 4.62 4.56 2nw2B1 PHE 154 HB2 0.12 -0.00 -0.12 -0.04 3.15 3.10 2nw2B1 PHE 154 HB3 0.31 0.22 0.15 -0.04 3.06 3.70 2nw2B1 PHE 154 HD2 0.02 0.12 -0.27 -0.04 7.28 7.11 2nw2B1 PHE 154 HE2 0.09 -0.08 -0.09 -0.04 7.38 7.26 2nw2B1 PHE 154 HZ 0.10 -0.09 -0.01 -0.04 7.32 7.28 2nw2B1 PRO 155 HA -1.32 0.14 0.27 -0.51 4.44 3.02 2nw2B1 PRO 155 HB2 -0.65 -0.03 -0.00 -0.04 2.28 1.56 2nw2B1 PRO 155 HB3 -0.79 0.02 0.05 -0.04 2.02 1.26 2nw2B1 PRO 155 HG2 -0.86 0.04 -0.09 -0.04 2.03 1.08 2nw2B1 PRO 155 HG3 -0.53 -0.00 0.02 -0.04 2.03 1.48 2nw2B1 PRO 155 HD2 0.02 0.22 0.32 -0.04 3.68 4.21 2nw2B1 PRO 155 HD3 0.01 0.05 0.17 -0.04 3.65 3.84 2nw2B1 ASP 156 H -0.15 0.14 0.00 -0.55 8.40 7.85 2nw2B1 ASP 156 HA 0.31 0.00 0.47 -0.75 4.63 4.66 2nw2B1 ASP 156 HB2 -1.04 0.00 0.05 -0.04 2.71 1.68 2nw2B1 ASP 156 HB3 -0.15 0.00 0.17 -0.04 2.70 2.69 2nw2B1 HIS 157 H 0.20 0.58 -0.39 -0.55 8.41 8.26 2nw2B1 HIS 157 HA 0.05 0.21 0.89 -0.75 4.63 5.03 2nw2B1 HIS 157 HB2 -0.14 0.19 0.14 -0.04 3.26 3.41 2nw2B1 HIS 157 HB3 -0.14 -0.05 0.10 -0.04 3.20 3.07 2nw2B1 HIS 157 HD2 0.01 -0.03 -0.19 -0.04 6.97 6.72 2nw2B1 HIS 157 HE1 0.02 -0.00 -0.27 -0.04 7.75 7.46 2nw2B1 VAL 158 H 0.06 0.28 -0.08 -0.55 8.24 7.95 2nw2B1 VAL 158 HA -0.02 0.40 1.05 -0.75 4.13 4.81 2nw2B1 VAL 158 HB -0.22 -0.00 -0.12 -0.04 2.12 1.73 2nw2B1 VAL 158 HG13 -0.40 -0.02 -0.24 -0.04 0.97 0.27 2nw2B1 VAL 158 HG23 -0.25 -0.02 -0.20 -0.04 0.95 0.43 2nw2B1 GLU 159 H -0.02 0.56 0.24 -0.55 8.60 8.85 2nw2B1 GLU 159 HA 0.05 0.15 0.76 -0.75 4.29 4.50 2nw2B1 GLU 159 HB2 0.12 -0.06 0.13 -0.04 2.09 2.24 2nw2B1 GLU 159 HB3 0.10 0.02 -0.01 -0.04 1.99 2.07 2nw2B1 GLU 159 HG2 0.13 0.05 0.00 -0.04 2.34 2.48 2nw2B1 GLU 159 HG3 0.16 0.00 -0.45 -0.04 2.34 2.00 2nw2B1 LEU 160 H 0.02 0.21 0.10 -0.55 8.37 8.15 2nw2B1 LEU 160 HA -0.05 0.35 1.00 -0.75 4.35 4.90 2nw2B1 LEU 160 HB2 -0.05 -0.03 -0.08 -0.04 1.64 1.43 2nw2B1 LEU 160 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2nw2B1 LEU 160 HG -0.21 0.09 -0.10 -0.04 1.64 1.38 2nw2B1 LEU 160 HD13 -0.07 -0.01 -0.24 -0.04 0.93 0.56 2nw2B1 LEU 160 HD23 -0.26 -0.01 -0.36 -0.04 0.89 0.22 2nw2B1 SER 161 H -0.03 0.69 0.40 -0.55 8.46 8.98 2nw2B1 SER 161 HA 0.01 0.15 0.76 -0.75 4.49 4.65 2nw2B1 SER 161 HB2 -0.13 0.02 0.04 -0.04 3.95 3.84 2nw2B1 SER 161 HB3 0.09 0.04 -0.12 -0.04 3.93 3.90 2nw2B1 TRP 162 H 0.02 0.27 0.23 -0.55 7.97 7.94 2nw2B1 TRP 162 HA 0.10 0.33 1.13 -0.75 4.62 5.42 2nw2B1 TRP 162 HB2 -0.14 0.07 0.10 -0.04 3.23 3.22 2nw2B1 TRP 162 HB3 -0.03 -0.01 -0.08 -0.04 3.23 3.07 2nw2B1 TRP 162 HD1 -0.03 0.03 -0.16 -0.04 7.22 7.02 2nw2B1 TRP 162 HE1 0.02 -0.04 -0.35 -0.04 10.20 9.79 2nw2B1 TRP 162 HE3 0.11 0.04 -0.25 -0.04 7.59 7.44 2nw2B1 TRP 162 HZ2 0.03 0.02 -0.41 -0.04 7.44 7.04 2nw2B1 TRP 162 HZ3 0.09 -0.00 -0.31 -0.04 7.13 6.86 2nw2B1 TRP 162 HH2 0.04 -0.01 -0.48 -0.04 7.19 6.70 2nw2B1 TRP 163 H 0.44 0.67 0.31 -0.55 7.97 8.85 2nw2B1 TRP 163 HA 0.02 0.26 0.77 -0.75 4.62 4.91 2nw2B1 TRP 163 HB2 -0.07 -0.02 0.01 -0.04 3.23 3.11 2nw2B1 TRP 163 HB3 -0.05 -0.06 -0.26 -0.04 3.23 2.81 2nw2B1 TRP 163 HD1 -0.06 0.10 -0.39 -0.04 7.22 6.84 2nw2B1 TRP 163 HE1 -0.04 -0.00 -0.22 -0.04 10.20 9.90 2nw2B1 TRP 163 HE3 -0.01 -0.01 -0.62 -0.04 7.59 6.91 2nw2B1 TRP 163 HZ2 0.00 0.01 -0.09 -0.04 7.44 7.31 2nw2B1 TRP 163 HZ3 0.01 0.08 -0.02 -0.04 7.13 7.15 2nw2B1 TRP 163 HH2 0.01 0.01 -0.04 -0.04 7.19 7.14 2nw2B1 VAL 164 H 0.05 0.77 0.22 -0.55 8.24 8.74 2nw2B1 VAL 164 HA -0.12 0.38 1.11 -0.75 4.13 4.75 2nw2B1 VAL 164 HB 0.00 0.03 0.12 -0.04 2.12 2.23 2nw2B1 VAL 164 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 2nw2B1 VAL 164 HG23 0.12 -0.02 -0.16 -0.04 0.95 0.85 2nw2B1 ASN 165 H -0.20 0.54 0.30 -0.55 8.53 8.62 2nw2B1 ASN 165 HA -0.01 0.04 0.39 -0.75 4.76 4.43 2nw2B1 ASN 165 HB2 0.03 0.12 -0.08 -0.04 2.88 2.91 2nw2B1 ASN 165 HB3 0.03 0.02 0.23 -0.04 2.79 3.03 2nw2B1 ASN 165 HD21 -0.11 -0.02 0.01 -0.04 7.03 6.87 2nw2B1 ASN 165 HD22 0.08 0.03 -0.05 -0.04 7.74 7.75 2nw2B1 GLY 166 H 0.07 0.06 -0.43 -0.55 8.43 7.59 2nw2B1 GLY 166 HA2 0.14 -0.02 0.15 -0.51 4.01 3.78 2nw2B1 GLY 166 HA3 0.11 0.11 0.31 -0.51 4.01 4.03 2nw2B1 LYS 167 H 0.16 0.41 -0.40 -0.55 8.42 8.04 2nw2B1 LYS 167 HA 0.24 0.15 0.92 -0.75 4.32 4.88 2nw2B1 LYS 167 HB2 0.04 0.08 0.05 -0.04 1.87 1.99 2nw2B1 LYS 167 HB3 0.00 0.03 -0.01 -0.04 1.79 1.78 2nw2B1 LYS 167 HG2 0.10 0.02 -0.08 -0.04 1.46 1.46 2nw2B1 LYS 167 HG3 0.08 0.11 -0.15 -0.04 1.46 1.46 2nw2B1 LYS 167 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 2nw2B1 LYS 167 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 2nw2B1 LYS 167 HE2 0.04 -0.00 0.02 -0.04 2.99 3.02 2nw2B1 LYS 167 HE3 0.03 -0.03 0.01 -0.04 2.99 2.95 2nw2B1 GLU 168 H -0.37 0.12 0.14 -0.55 8.60 7.95 2nw2B1 GLU 168 HA -1.17 0.21 0.63 -0.75 4.29 3.20 2nw2B1 GLU 168 HB2 -1.86 -0.03 0.10 -0.04 2.09 0.26 2nw2B1 GLU 168 HB3 -0.58 -0.04 0.09 -0.04 1.99 1.42 2nw2B1 GLU 168 HG2 -0.89 0.09 -0.03 -0.04 2.34 1.48 2nw2B1 GLU 168 HG3 -1.34 0.05 0.09 -0.04 2.34 1.09 2nw2B1 VAL 169 H -0.44 0.59 0.37 -0.55 8.24 8.21 2nw2B1 VAL 169 HA -0.24 0.17 1.05 -0.75 4.13 4.36 2nw2B1 VAL 169 HB -0.14 -0.02 0.04 -0.04 2.12 1.96 2nw2B1 VAL 169 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.77 2nw2B1 VAL 169 HG23 -0.09 0.01 -0.16 -0.04 0.95 0.66 2nw2B1 HIS 170 H -0.06 -0.05 0.23 -0.55 8.41 7.98 2nw2B1 HIS 170 HA -0.04 0.22 0.93 -0.75 4.63 4.99 2nw2B1 HIS 170 HB2 -0.05 -0.04 0.06 -0.04 3.26 3.19 2nw2B1 HIS 170 HB3 -0.04 0.02 0.05 -0.04 3.20 3.19 2nw2B1 HIS 170 HD2 -0.09 0.02 -0.11 -0.04 6.97 6.75 2nw2B1 HIS 170 HE1 -0.06 0.00 -0.03 -0.04 7.75 7.61 2nw2B1 SER 171 H -0.00 -0.06 0.20 -0.55 8.46 8.06 2nw2B1 SER 171 HA -0.02 0.07 0.62 -0.75 4.49 4.41 2nw2B1 SER 171 HB2 -0.03 0.01 0.17 -0.04 3.95 4.06 2nw2B1 SER 171 HB3 -0.07 0.00 0.14 -0.04 3.93 3.96 2nw2B1 GLY 172 H -0.05 0.14 0.23 -0.55 8.43 8.19 2nw2B1 GLY 172 HA2 -0.08 -0.01 0.34 -0.51 4.01 3.75 2nw2B1 GLY 172 HA3 -0.12 0.20 0.48 -0.51 4.01 4.06 2nw2B1 VAL 173 H -0.06 0.30 -0.20 -0.55 8.24 7.73 2nw2B1 VAL 173 HA -0.16 0.35 0.99 -0.75 4.13 4.56 2nw2B1 VAL 173 HB 0.02 0.13 0.08 -0.04 2.12 2.31 2nw2B1 VAL 173 HG13 0.21 -0.03 -0.16 -0.04 0.97 0.95 2nw2B1 VAL 173 HG23 -0.21 0.03 -0.26 -0.04 0.95 0.46 2nw2B1 CYS 174 H 0.03 0.49 0.30 -0.55 8.50 8.78 2nw2B1 CYS 174 HA 0.06 0.13 0.38 -0.75 4.58 4.40 2nw2B1 CYS 174 HB2 0.01 0.04 -0.02 -0.04 2.97 2.97 2nw2B1 CYS 174 HB3 0.03 -0.07 0.07 -0.04 2.97 2.95 2nw2B1 THR 175 H 0.09 0.23 0.11 -0.55 8.28 8.16 2nw2B1 THR 175 HA 0.13 0.14 1.06 -0.75 4.39 4.97 2nw2B1 THR 175 HB 0.09 0.01 0.07 -0.04 4.32 4.45 2nw2B1 THR 175 HG23 0.08 0.07 -0.10 -0.04 1.22 1.23 2nw2B1 ASP 176 H 0.09 0.56 0.30 -0.55 8.40 8.80 2nw2B1 ASP 176 HA 0.05 0.01 0.40 -0.75 4.63 4.34 2nw2B1 ASP 176 HB2 0.08 -0.06 0.13 -0.04 2.71 2.83 2nw2B1 ASP 176 HB3 0.06 0.12 0.12 -0.04 2.70 2.96 2nw2B1 PRO 177 HA 0.04 0.10 0.60 -0.51 4.44 4.68 2nw2B1 PRO 177 HB2 0.03 -0.01 0.05 -0.04 2.28 2.32 2nw2B1 PRO 177 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2nw2B1 PRO 177 HG2 0.03 -0.01 0.11 -0.04 2.03 2.11 2nw2B1 PRO 177 HG3 0.03 0.06 0.13 -0.04 2.03 2.21 2nw2B1 PRO 177 HD2 0.04 0.04 0.25 -0.04 3.68 3.97 2nw2B1 PRO 177 HD3 0.04 0.12 0.22 -0.04 3.65 3.99 2nw2B1 GLN 178 H 0.05 0.12 -0.07 -0.55 8.47 8.01 2nw2B1 GLN 178 HA 0.04 0.23 0.89 -0.75 4.36 4.77 2nw2B1 GLN 178 HB2 0.05 -0.06 0.02 -0.04 2.15 2.12 2nw2B1 GLN 178 HB3 0.05 0.09 0.07 -0.04 2.02 2.19 2nw2B1 GLN 178 HG2 0.03 -0.12 -0.30 -0.04 2.40 1.97 2nw2B1 GLN 178 HG3 0.04 -0.03 -0.04 -0.04 2.39 2.31 2nw2B1 GLN 178 HE21 0.03 -0.02 0.00 -0.04 6.97 6.95 2nw2B1 GLN 178 HE22 0.03 -0.08 -0.09 -0.04 7.69 7.51 2nw2B1 PRO 179 HA 0.11 0.11 0.74 -0.51 4.44 4.89 2nw2B1 PRO 179 HB2 0.04 0.05 0.00 -0.04 2.28 2.33 2nw2B1 PRO 179 HB3 0.17 -0.02 -0.00 -0.04 2.02 2.13 2nw2B1 PRO 179 HG2 -0.21 0.00 -0.02 -0.04 2.03 1.76 2nw2B1 PRO 179 HG3 -0.35 -0.02 0.03 -0.04 2.03 1.64 2nw2B1 PRO 179 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2nw2B1 PRO 179 HD3 0.02 0.18 0.12 -0.04 3.65 3.93 2nw2B1 LEU 180 H 0.11 0.52 0.36 -0.55 8.37 8.81 2nw2B1 LEU 180 HA 0.11 0.19 0.97 -0.75 4.35 4.87 2nw2B1 LEU 180 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 2nw2B1 LEU 180 HB3 0.06 0.02 0.04 -0.04 1.64 1.72 2nw2B1 LEU 180 HG 0.06 0.03 0.05 -0.04 1.64 1.74 2nw2B1 LEU 180 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.63 2nw2B1 LEU 180 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 2nw2B1 LYS 181 H 0.07 0.14 0.10 -0.55 8.42 8.18 2nw2B1 LYS 181 HA -0.11 0.23 0.68 -0.75 4.32 4.37 2nw2B1 LYS 181 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 2nw2B1 LYS 181 HB3 -0.09 -0.03 -0.27 -0.04 1.79 1.36 2nw2B1 LYS 181 HG2 -0.15 0.10 -0.08 -0.04 1.46 1.29 2nw2B1 LYS 181 HG3 0.11 -0.02 -0.02 -0.04 1.46 1.48 2nw2B1 LYS 181 HD2 0.02 -0.02 0.06 -0.04 1.69 1.71 2nw2B1 LYS 181 HD3 -0.04 0.08 0.01 -0.04 1.68 1.69 2nw2B1 LYS 181 HE2 0.07 -0.02 0.00 -0.04 2.99 3.01 2nw2B1 LYS 181 HE3 0.14 -0.01 0.00 -0.04 2.99 3.08 2nw2B1 GLU 182 H -0.14 0.76 0.22 -0.55 8.60 8.89 2nw2B1 GLU 182 HA -0.04 0.06 0.42 -0.75 4.29 3.98 2nw2B1 GLU 182 HB2 -0.12 0.04 -0.00 -0.04 2.09 1.97 2nw2B1 GLU 182 HB3 -0.08 -0.02 -0.01 -0.04 1.99 1.85 2nw2B1 GLU 182 HG2 -0.04 -0.01 -0.11 -0.04 2.34 2.14 2nw2B1 GLU 182 HG3 -0.09 0.03 -0.30 -0.04 2.34 1.94 2nw2B1 GLN 183 H -0.11 0.14 -0.31 -0.55 8.47 7.65 2nw2B1 GLN 183 HA -0.05 0.20 0.69 -0.75 4.36 4.44 2nw2B1 GLN 183 HB2 -0.10 -0.02 0.14 -0.04 2.15 2.13 2nw2B1 GLN 183 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.95 2nw2B1 GLN 183 HG2 -0.06 0.14 -0.07 -0.04 2.40 2.37 2nw2B1 GLN 183 HG3 -0.09 -0.06 -0.36 -0.04 2.39 1.83 2nw2B1 GLN 183 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.85 2nw2B1 GLN 183 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.60 2nw2B1 PRO 184 HA -0.03 0.06 0.29 -0.51 4.44 4.26 2nw2B1 PRO 184 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.24 2nw2B1 PRO 184 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2nw2B1 PRO 184 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 2nw2B1 PRO 184 HG3 -0.01 0.15 0.03 -0.04 2.03 2.16 2nw2B1 PRO 184 HD2 -0.02 0.07 0.08 -0.04 3.68 3.76 2nw2B1 PRO 184 HD3 -0.03 0.31 -0.31 -0.04 3.65 3.58 2nw2B1 ALA 185 H -0.03 0.07 -0.36 -0.55 8.40 7.54 2nw2B1 ALA 185 HA -0.01 0.19 0.69 -0.75 4.34 4.46 2nw2B1 ALA 185 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 2nw2B1 LEU 186 H -0.05 0.55 -0.28 -0.55 8.37 8.05 2nw2B1 LEU 186 HA -0.04 0.11 0.86 -0.75 4.35 4.52 2nw2B1 LEU 186 HB2 -0.06 -0.08 -0.03 -0.04 1.64 1.43 2nw2B1 LEU 186 HB3 -0.09 0.03 0.09 -0.04 1.64 1.62 2nw2B1 LEU 186 HG -0.08 0.20 -0.17 -0.04 1.64 1.55 2nw2B1 LEU 186 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.83 2nw2B1 LEU 186 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.66 2nw2B1 ASN 187 H -0.04 0.13 0.10 -0.55 8.53 8.18 2nw2B1 ASN 187 HA -0.02 0.03 0.53 -0.75 4.76 4.54 2nw2B1 ASN 187 HB2 -0.03 -0.01 0.14 -0.04 2.88 2.94 2nw2B1 ASN 187 HB3 -0.02 0.00 -0.02 -0.04 2.79 2.71 2nw2B1 ASN 187 HD21 0.01 0.01 0.02 -0.04 7.03 7.04 2nw2B1 ASN 187 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 2nw2B1 ASP 188 H -0.02 0.11 0.20 -0.55 8.40 8.13 2nw2B1 ASP 188 HA -0.12 0.01 0.32 -0.75 4.63 4.09 2nw2B1 ASP 188 HB2 -0.31 0.16 0.03 -0.04 2.71 2.55 2nw2B1 ASP 188 HB3 -1.02 0.03 0.14 -0.04 2.70 1.82 2nw2B1 SER 189 H -0.16 0.25 -0.17 -0.55 8.46 7.83 2nw2B1 SER 189 HA -0.21 -0.02 0.40 -0.75 4.49 3.91 2nw2B1 SER 189 HB2 -0.14 0.30 0.15 -0.04 3.95 4.22 2nw2B1 SER 189 HB3 -0.22 -0.08 0.03 -0.04 3.93 3.61 2nw2B1 ARG 190 H -0.22 0.03 0.14 -0.55 8.46 7.86 2nw2B1 ARG 190 HA -0.03 0.26 0.42 -0.75 4.34 4.23 2nw2B1 ARG 190 HB2 -0.21 -0.13 0.03 -0.04 1.90 1.54 2nw2B1 ARG 190 HB3 -0.15 -0.07 -0.22 -0.04 1.80 1.32 2nw2B1 ARG 190 HG2 -0.05 0.14 -0.22 -0.04 1.67 1.50 2nw2B1 ARG 190 HG3 -0.19 -0.00 -0.01 -0.04 1.67 1.43 2nw2B1 ARG 190 HD2 -1.03 0.02 -0.04 -0.04 3.22 2.14 2nw2B1 ARG 190 HD3 -0.43 -0.13 -0.01 -0.04 3.22 2.62 2nw2B1 TYR 191 H -0.27 0.67 0.25 -0.55 8.29 8.39 2nw2B1 TYR 191 HA -0.20 0.21 0.95 -0.75 4.56 4.76 2nw2B1 TYR 191 HB2 -1.51 0.03 -0.02 -0.04 3.06 1.52 2nw2B1 TYR 191 HB3 -0.52 0.01 -0.04 -0.04 2.98 2.39 2nw2B1 TYR 191 HD2 -0.06 0.10 -0.30 -0.04 7.15 6.85 2nw2B1 TYR 191 HE2 -0.03 -0.10 -0.09 -0.04 6.85 6.59 2nw2B1 ALA 192 H 0.01 0.67 0.37 -0.55 8.40 8.90 2nw2B1 ALA 192 HA 0.12 0.33 0.87 -0.75 4.34 4.90 2nw2B1 ALA 192 HB3 0.05 -0.03 0.07 -0.04 1.41 1.46 2nw2B1 LEU 193 H 0.25 0.69 0.36 -0.55 8.37 9.13 2nw2B1 LEU 193 HA 0.15 0.09 0.85 -0.75 4.35 4.69 2nw2B1 LEU 193 HB2 0.41 0.01 -0.21 -0.04 1.64 1.81 2nw2B1 LEU 193 HB3 0.22 -0.05 0.02 -0.04 1.64 1.78 2nw2B1 LEU 193 HG 0.11 0.05 -0.13 -0.04 1.64 1.63 2nw2B1 LEU 193 HD13 0.12 0.07 -0.13 -0.04 0.93 0.95 2nw2B1 LEU 193 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 2nw2B1 SER 194 H 0.10 0.17 0.24 -0.55 8.46 8.42 2nw2B1 SER 194 HA 0.10 0.39 1.22 -0.75 4.49 5.44 2nw2B1 SER 194 HB2 0.07 0.07 0.15 -0.04 3.95 4.19 2nw2B1 SER 194 HB3 0.05 -0.05 0.01 -0.04 3.93 3.90 2nw2B1 SER 195 H 0.17 0.62 0.44 -0.55 8.46 9.13 2nw2B1 SER 195 HA 0.18 0.24 0.89 -0.75 4.49 5.04 2nw2B1 SER 195 HB2 0.16 0.01 -0.13 -0.04 3.95 3.95 2nw2B1 SER 195 HB3 0.26 -0.07 -0.05 -0.04 3.93 4.03 2nw2B1 ARG 196 H 0.18 0.62 0.36 -0.55 8.46 9.07 2nw2B1 ARG 196 HA 0.13 0.33 1.15 -0.75 4.34 5.19 2nw2B1 ARG 196 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 2nw2B1 ARG 196 HB3 -0.05 0.02 0.02 -0.04 1.80 1.75 2nw2B1 ARG 196 HG2 0.00 -0.02 -0.07 -0.04 1.67 1.54 2nw2B1 ARG 196 HG3 0.06 -0.00 -0.26 -0.04 1.67 1.43 2nw2B1 ARG 196 HD2 0.06 0.21 0.07 -0.04 3.22 3.52 2nw2B1 ARG 196 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2nw2B1 LEU 197 H -0.40 0.62 0.25 -0.55 8.37 8.30 2nw2B1 LEU 197 HA -0.52 0.32 0.73 -0.75 4.35 4.11 2nw2B1 LEU 197 HB2 -2.27 0.01 -0.08 -0.04 1.64 -0.74 2nw2B1 LEU 197 HB3 -1.64 -0.07 0.04 -0.04 1.64 -0.07 2nw2B1 LEU 197 HG -0.41 -0.04 -0.40 -0.04 1.64 0.75 2nw2B1 LEU 197 HD13 -0.34 0.02 -0.17 -0.04 0.93 0.40 2nw2B1 LEU 197 HD23 -0.28 -0.02 -0.16 -0.04 0.89 0.38 2nw2B1 ARG 198 H -0.23 0.72 0.25 -0.55 8.46 8.65 2nw2B1 ARG 198 HA -0.18 0.24 1.12 -0.75 4.34 4.77 2nw2B1 ARG 198 HB2 -0.12 -0.02 -0.04 -0.04 1.90 1.68 2nw2B1 ARG 198 HB3 -0.10 -0.02 0.09 -0.04 1.80 1.73 2nw2B1 ARG 198 HG2 -0.07 0.02 -0.18 -0.04 1.67 1.39 2nw2B1 ARG 198 HG3 -0.10 -0.06 -0.29 -0.04 1.67 1.18 2nw2B1 ARG 198 HD2 -0.06 0.02 -0.10 -0.04 3.22 3.03 2nw2B1 ARG 198 HD3 -0.05 0.01 -0.11 -0.04 3.22 3.03 2nw2B1 VAL 199 H -0.09 0.66 0.33 -0.55 8.24 8.58 2nw2B1 VAL 199 HA -0.06 0.16 0.80 -0.75 4.13 4.27 2nw2B1 VAL 199 HB 0.13 -0.09 0.09 -0.04 2.12 2.22 2nw2B1 VAL 199 HG13 0.08 0.01 -0.27 -0.04 0.97 0.75 2nw2B1 VAL 199 HG23 0.20 0.07 -0.13 -0.04 0.95 1.05 2nw2B1 SER 200 H 0.04 0.13 0.15 -0.55 8.46 8.22 2nw2B1 SER 200 HA 0.05 0.22 0.77 -0.75 4.49 4.77 2nw2B1 SER 200 HB2 0.07 0.07 0.20 -0.04 3.95 4.25 2nw2B1 SER 200 HB3 0.04 0.08 0.17 -0.04 3.93 4.18 2nw2B1 ALA 201 H 0.08 0.74 0.18 -0.55 8.40 8.85 2nw2B1 ALA 201 HA 0.19 0.07 0.23 -0.75 4.34 4.07 2nw2B1 ALA 201 HB3 0.10 0.01 -0.08 -0.04 1.41 1.39 2nw2B1 THR 202 H 0.12 0.12 -0.14 -0.55 8.28 7.84 2nw2B1 THR 202 HA 0.11 0.11 0.32 -0.75 4.39 4.17 2nw2B1 THR 202 HB 0.09 0.07 -0.00 -0.04 4.32 4.43 2nw2B1 THR 202 HG23 0.07 0.01 0.04 -0.04 1.22 1.29 2nw2B1 PHE 203 H 0.31 0.09 -0.46 -0.55 8.34 7.73 2nw2B1 PHE 203 HA 0.11 0.10 0.34 -0.75 4.62 4.42 2nw2B1 PHE 203 HB2 0.10 -0.08 0.05 -0.04 3.15 3.18 2nw2B1 PHE 203 HB3 0.18 0.07 0.03 -0.04 3.06 3.30 2nw2B1 PHE 203 HD2 0.26 0.00 -0.12 -0.04 7.28 7.38 2nw2B1 PHE 203 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 2nw2B1 PHE 203 HZ -0.07 0.02 -0.05 -0.04 7.32 7.18 2nw2B1 TRP 204 H 0.44 0.36 -0.18 -0.55 7.97 8.05 2nw2B1 TRP 204 HA 0.17 0.05 0.50 -0.75 4.62 4.59 2nw2B1 TRP 204 HB2 -0.03 -0.04 -0.01 -0.04 3.23 3.11 2nw2B1 TRP 204 HB3 0.04 0.09 0.05 -0.04 3.23 3.37 2nw2B1 TRP 204 HD1 0.02 0.01 -0.17 -0.04 7.22 7.04 2nw2B1 TRP 204 HE1 0.02 0.01 -0.08 -0.04 10.20 10.12 2nw2B1 TRP 204 HE3 -0.64 -0.01 -0.08 -0.04 7.59 6.83 2nw2B1 TRP 204 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.43 2nw2B1 TRP 204 HZ3 -0.25 -0.04 -0.27 -0.04 7.13 6.54 2nw2B1 TRP 204 HH2 0.06 -0.00 -0.06 -0.04 7.19 7.15 2nw2B1 GLN 205 H 0.13 0.34 -0.45 -0.55 8.47 7.94 2nw2B1 GLN 205 HA -0.23 0.37 0.43 -0.75 4.36 4.18 2nw2B1 GLN 205 HB2 0.05 0.02 0.13 -0.04 2.15 2.32 2nw2B1 GLN 205 HB3 0.00 -0.18 0.21 -0.04 2.02 2.01 2nw2B1 GLN 205 HG2 0.09 0.04 -0.06 -0.04 2.40 2.43 2nw2B1 GLN 205 HG3 0.23 0.01 -0.08 -0.04 2.39 2.51 2nw2B1 GLN 205 HE21 0.10 -0.03 -0.08 -0.04 6.97 6.92 2nw2B1 GLN 205 HE22 0.15 0.02 -0.07 -0.04 7.69 7.75 2nw2B1 ASN 206 H -0.23 0.43 -0.86 -0.55 8.53 7.32 2nw2B1 ASN 206 HA -0.10 0.15 0.72 -0.75 4.76 4.78 2nw2B1 ASN 206 HB2 -0.12 0.11 -0.11 -0.04 2.88 2.71 2nw2B1 ASN 206 HB3 -0.25 0.11 0.10 -0.04 2.79 2.71 2nw2B1 ASN 206 HD21 -0.07 0.00 -0.06 -0.04 7.03 6.86 2nw2B1 ASN 206 HD22 -0.15 0.04 -0.04 -0.04 7.74 7.55 2nw2B1 PRO 207 HA -0.04 0.38 0.17 -0.51 4.44 4.43 2nw2B1 PRO 207 HB2 -0.08 0.05 0.02 -0.04 2.28 2.22 2nw2B1 PRO 207 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 2nw2B1 PRO 207 HG2 -0.06 0.04 -0.03 -0.04 2.03 1.94 2nw2B1 PRO 207 HG3 -0.07 0.03 0.04 -0.04 2.03 1.99 2nw2B1 PRO 207 HD2 -0.06 0.11 0.13 -0.04 3.68 3.81 2nw2B1 PRO 207 HD3 -0.09 0.12 -0.07 -0.04 3.65 3.57 2nw2B1 ARG 208 H -0.02 0.03 -0.49 -0.55 8.46 7.42 2nw2B1 ARG 208 HA 0.19 0.18 0.71 -0.75 4.34 4.66 2nw2B1 ARG 208 HB2 -0.01 -0.02 -0.02 -0.04 1.90 1.82 2nw2B1 ARG 208 HB3 0.06 0.00 0.07 -0.04 1.80 1.89 2nw2B1 ARG 208 HG2 0.00 0.03 -0.00 -0.04 1.67 1.66 2nw2B1 ARG 208 HG3 -0.02 -0.04 -0.12 -0.04 1.67 1.44 2nw2B1 ARG 208 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2nw2B1 ARG 208 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.15 2nw2B1 ASN 209 H -0.02 0.44 -0.18 -0.55 8.53 8.22 2nw2B1 ASN 209 HA -0.23 0.06 0.78 -0.75 4.76 4.62 2nw2B1 ASN 209 HB2 -0.28 0.21 0.22 -0.04 2.88 2.99 2nw2B1 ASN 209 HB3 -0.77 -0.04 -0.03 -0.04 2.79 1.90 2nw2B1 ASN 209 HD21 -1.14 -0.10 0.02 -0.04 7.03 5.76 2nw2B1 ASN 209 HD22 -0.99 0.60 0.16 -0.04 7.74 7.46 2nw2B1 HIS 210 H -0.42 0.12 0.25 -0.55 8.41 7.81 2nw2B1 HIS 210 HA -1.10 0.27 0.96 -0.75 4.63 4.01 2nw2B1 HIS 210 HB2 -1.99 0.11 -0.04 -0.04 3.26 1.30 2nw2B1 HIS 210 HB3 -0.61 -0.18 0.21 -0.04 3.20 2.57 2nw2B1 HIS 210 HD2 -1.26 0.16 -0.03 -0.04 6.97 5.79 2nw2B1 HIS 210 HE1 -0.06 -0.00 -0.11 -0.04 7.75 7.53 2nw2B1 PHE 211 H -0.06 0.82 0.39 -0.55 8.34 8.94 2nw2B1 PHE 211 HA 0.02 0.17 0.98 -0.75 4.62 5.04 2nw2B1 PHE 211 HB2 0.22 -0.03 0.11 -0.04 3.15 3.41 2nw2B1 PHE 211 HB3 0.26 -0.01 -0.07 -0.04 3.06 3.21 2nw2B1 PHE 211 HD2 0.16 0.07 -0.19 -0.04 7.28 7.28 2nw2B1 PHE 211 HE2 0.23 0.02 -0.14 -0.04 7.38 7.45 2nw2B1 PHE 211 HZ 0.24 0.07 -0.25 -0.04 7.32 7.34 2nw2B1 ARG 212 H 0.17 0.59 0.33 -0.55 8.46 9.00 2nw2B1 ARG 212 HA 0.01 0.26 1.19 -0.75 4.34 5.05 2nw2B1 ARG 212 HB2 -0.40 -0.05 -0.16 -0.04 1.90 1.25 2nw2B1 ARG 212 HB3 -0.00 -0.06 0.07 -0.04 1.80 1.77 2nw2B1 ARG 212 HG2 -0.07 0.00 -0.30 -0.04 1.67 1.26 2nw2B1 ARG 212 HG3 -0.05 0.11 -0.11 -0.04 1.67 1.58 2nw2B1 ARG 212 HD2 -0.08 0.00 -0.16 -0.04 3.22 2.94 2nw2B1 ARG 212 HD3 -0.05 -0.02 -0.14 -0.04 3.22 2.97 2nw2B1 CYS 213 H -0.13 0.60 0.31 -0.55 8.50 8.74 2nw2B1 CYS 213 HA -0.56 0.24 1.02 -0.75 4.58 4.52 2nw2B1 CYS 213 HB2 -1.63 -0.03 -0.06 -0.04 2.97 1.22 2nw2B1 CYS 213 HB3 -0.43 -0.03 0.05 -0.04 2.97 2.51 2nw2B1 GLN 214 H -0.12 0.77 0.33 -0.55 8.47 8.90 2nw2B1 GLN 214 HA -0.10 0.17 0.84 -0.75 4.36 4.52 2nw2B1 GLN 214 HB2 -0.11 -0.02 -0.16 -0.04 2.15 1.82 2nw2B1 GLN 214 HB3 0.25 0.01 0.06 -0.04 2.02 2.29 2nw2B1 GLN 214 HG2 0.04 -0.03 -0.28 -0.04 2.40 2.09 2nw2B1 GLN 214 HG3 -0.09 0.03 -0.18 -0.04 2.39 2.11 2nw2B1 GLN 214 HE21 -0.21 0.00 -0.11 -0.04 6.97 6.61 2nw2B1 GLN 214 HE22 0.14 -0.01 -0.13 -0.04 7.69 7.65 2nw2B1 VAL 215 H -0.09 0.80 0.31 -0.55 8.24 8.71 2nw2B1 VAL 215 HA -0.08 0.30 1.02 -0.75 4.13 4.62 2nw2B1 VAL 215 HB -0.11 0.03 0.11 -0.04 2.12 2.10 2nw2B1 VAL 215 HG13 -0.18 -0.01 -0.27 -0.04 0.97 0.47 2nw2B1 VAL 215 HG23 -0.12 -0.02 -0.25 -0.04 0.95 0.51 2nw2B1 GLN 216 H -0.05 0.60 0.23 -0.55 8.47 8.70 2nw2B1 GLN 216 HA -0.14 0.19 1.01 -0.75 4.36 4.66 2nw2B1 GLN 216 HB2 -0.10 -0.03 0.05 -0.04 2.15 2.03 2nw2B1 GLN 216 HB3 -0.11 -0.04 0.15 -0.04 2.02 1.97 2nw2B1 GLN 216 HG2 -1.01 -0.01 -0.32 -0.04 2.40 1.03 2nw2B1 GLN 216 HG3 -0.35 0.05 -0.13 -0.04 2.39 1.92 2nw2B1 GLN 216 HE21 -0.03 -0.02 -0.07 -0.04 6.97 6.80 2nw2B1 GLN 216 HE22 -0.49 0.02 -0.12 -0.04 7.69 7.06 2nw2B1 PHE 217 H -0.07 0.80 0.39 -0.55 8.34 8.91 2nw2B1 PHE 217 HA -0.18 0.19 0.92 -0.75 4.62 4.80 2nw2B1 PHE 217 HB2 -0.15 -0.05 0.02 -0.04 3.15 2.93 2nw2B1 PHE 217 HB3 -0.14 0.08 0.19 -0.04 3.06 3.15 2nw2B1 PHE 217 HD2 -0.07 -0.00 -0.15 -0.04 7.28 7.02 2nw2B1 PHE 217 HE2 0.05 0.04 -0.30 -0.04 7.38 7.13 2nw2B1 PHE 217 HZ 0.07 0.05 -0.14 -0.04 7.32 7.25 2nw2B1 TYR 218 H -0.37 0.70 0.25 -0.55 8.29 8.32 2nw2B1 TYR 218 HA -0.30 -0.00 0.87 -0.75 4.56 4.37 2nw2B1 TYR 218 HB2 -0.34 0.02 0.13 -0.04 3.06 2.83 2nw2B1 TYR 218 HB3 -0.15 -0.01 -0.03 -0.04 2.98 2.75 2nw2B1 TYR 218 HD2 -0.35 0.11 -0.12 -0.04 7.15 6.75 2nw2B1 TYR 218 HE2 -0.12 -0.01 -0.12 -0.04 6.85 6.57 2nw2B1 GLY 219 H -0.21 0.03 0.05 -0.55 8.43 7.75 2nw2B1 GLY 219 HA2 -0.31 0.17 0.81 -0.51 4.01 4.16 2nw2B1 GLY 219 HA3 -0.14 0.26 0.12 -0.51 4.01 3.74 2nw2B1 LEU 220 H -0.04 0.70 0.23 -0.55 8.37 8.71 2nw2B1 LEU 220 HA -0.01 0.11 0.53 -0.75 4.35 4.23 2nw2B1 LEU 220 HB2 -0.14 -0.01 -0.17 -0.04 1.64 1.28 2nw2B1 LEU 220 HB3 -0.02 0.01 0.06 -0.04 1.64 1.65 2nw2B1 LEU 220 HG -0.05 0.12 0.03 -0.04 1.64 1.70 2nw2B1 LEU 220 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.76 2nw2B1 LEU 220 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2nw2B1 SER 221 H -0.00 0.11 0.21 -0.55 8.46 8.24 2nw2B1 SER 221 HA -0.02 0.23 0.81 -0.75 4.49 4.75 2nw2B1 SER 221 HB2 -0.00 -0.16 0.25 -0.04 3.95 3.99 2nw2B1 SER 221 HB3 -0.00 0.11 0.04 -0.04 3.93 4.04 2nw2B1 GLU 222 H -0.00 0.14 0.18 -0.55 8.60 8.37 2nw2B1 GLU 222 HA 0.01 0.13 0.24 -0.75 4.29 3.91 2nw2B1 GLU 222 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 2nw2B1 GLU 222 HB3 0.00 0.00 0.16 -0.04 1.99 2.11 2nw2B1 GLU 222 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 2nw2B1 GLU 222 HG3 0.00 0.03 0.01 -0.04 2.34 2.35 2nw2B1 ASN 223 H 0.01 -0.01 -0.15 -0.55 8.53 7.84 2nw2B1 ASN 223 HA 0.02 0.15 0.40 -0.75 4.76 4.58 2nw2B1 ASN 223 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 2nw2B1 ASN 223 HB3 0.01 0.03 0.11 -0.04 2.79 2.90 2nw2B1 ASN 223 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2nw2B1 ASN 223 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 2nw2B1 ASP 224 H 0.03 0.21 -0.26 -0.55 8.40 7.84 2nw2B1 ASP 224 HA 0.06 0.03 0.78 -0.75 4.63 4.75 2nw2B1 ASP 224 HB2 0.05 0.10 0.11 -0.04 2.71 2.93 2nw2B1 ASP 224 HB3 0.10 0.03 0.05 -0.04 2.70 2.84 2nw2B1 GLU 225 H 0.09 0.05 0.18 -0.55 8.60 8.36 2nw2B1 GLU 225 HA 0.10 0.13 0.48 -0.75 4.29 4.24 2nw2B1 GLU 225 HB2 0.05 0.04 0.12 -0.04 2.09 2.26 2nw2B1 GLU 225 HB3 0.06 -0.07 0.10 -0.04 1.99 2.03 2nw2B1 GLU 225 HG2 0.02 -0.03 -0.18 -0.04 2.34 2.11 2nw2B1 GLU 225 HG3 0.04 0.05 0.03 -0.04 2.34 2.41 2nw2B1 TRP 226 H 0.20 0.26 0.18 -0.55 7.97 8.06 2nw2B1 TRP 226 HA -0.01 0.05 0.73 -0.75 4.62 4.63 2nw2B1 TRP 226 HB2 -0.00 0.08 -0.15 -0.04 3.23 3.12 2nw2B1 TRP 226 HB3 -0.00 0.03 0.08 -0.04 3.23 3.29 2nw2B1 TRP 226 HD1 -0.01 0.04 -0.12 -0.04 7.22 7.09 2nw2B1 TRP 226 HE1 -0.02 0.61 -0.23 -0.04 10.20 10.51 2nw2B1 TRP 226 HE3 -0.01 0.12 0.07 -0.04 7.59 7.73 2nw2B1 TRP 226 HZ2 -0.10 0.03 -0.10 -0.04 7.44 7.23 2nw2B1 TRP 226 HZ3 -0.05 0.14 -0.15 -0.04 7.13 7.03 2nw2B1 TRP 226 HH2 -0.21 0.16 0.07 -0.04 7.19 7.17 2nw2B1 THR 227 H -0.89 0.06 0.11 -0.55 8.28 7.01 2nw2B1 THR 227 HA -0.18 0.27 0.91 -0.75 4.39 4.64 2nw2B1 THR 227 HB -0.17 0.02 0.14 -0.04 4.32 4.27 2nw2B1 THR 227 HG23 -0.09 -0.01 -0.18 -0.04 1.22 0.90 2nw2B1 GLN 228 H -1.65 0.02 0.06 -0.55 8.47 6.35 2nw2B1 GLN 228 HA -0.30 0.11 0.62 -0.75 4.36 4.03 2nw2B1 GLN 228 HB2 -0.40 0.16 -0.01 -0.04 2.15 1.85 2nw2B1 GLN 228 HB3 -0.14 -0.09 0.10 -0.04 2.02 1.85 2nw2B1 GLN 228 HG2 -1.38 -0.16 0.02 -0.04 2.40 0.84 2nw2B1 GLN 228 HG3 -0.66 0.12 0.04 -0.04 2.39 1.84 2nw2B1 GLN 228 HE21 -0.13 0.00 0.02 -0.04 6.97 6.82 2nw2B1 GLN 228 HE22 -0.12 0.04 0.05 -0.04 7.69 7.62 2nw2B1 ASP 229 H -0.04 0.06 0.15 -0.55 8.40 8.02 2nw2B1 ASP 229 HA 0.04 0.09 0.40 -0.75 4.63 4.40 2nw2B1 ASP 229 HB2 0.04 -0.07 0.16 -0.04 2.71 2.80 2nw2B1 ASP 229 HB3 0.04 0.02 -0.01 -0.04 2.70 2.70 2nw2B1 ARG 230 H 0.14 -0.04 -0.05 -0.55 8.46 7.96 2nw2B1 ARG 230 HA 0.12 0.01 0.36 -0.75 4.34 4.08 2nw2B1 ARG 230 HB2 0.14 0.05 0.07 -0.04 1.90 2.12 2nw2B1 ARG 230 HB3 0.15 -0.06 0.09 -0.04 1.80 1.94 2nw2B1 ARG 230 HG2 0.28 -0.20 -0.02 -0.04 1.67 1.69 2nw2B1 ARG 230 HG3 0.38 0.20 -0.24 -0.04 1.67 1.97 2nw2B1 ARG 230 HD2 0.19 0.08 0.00 -0.04 3.22 3.45 2nw2B1 ARG 230 HD3 0.23 -0.07 0.02 -0.04 3.22 3.35 2nw2B1 ALA 231 H 0.08 0.03 0.12 -0.55 8.40 8.08 2nw2B1 ALA 231 HA 0.05 0.03 0.38 -0.75 4.34 4.04 2nw2B1 ALA 231 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2nw2B1 LYS 232 H -0.18 0.05 0.14 -0.55 8.42 7.87 2nw2B1 LYS 232 HA -2.12 0.09 0.38 -0.75 4.32 1.91 2nw2B1 LYS 232 HB2 -0.44 0.02 0.10 -0.04 1.87 1.51 2nw2B1 LYS 232 HB3 -0.31 -0.06 0.08 -0.04 1.79 1.47 2nw2B1 LYS 232 HG2 -0.46 -0.04 -0.33 -0.04 1.46 0.59 2nw2B1 LYS 232 HG3 -0.81 0.01 -0.07 -0.04 1.46 0.54 2nw2B1 LYS 232 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2nw2B1 LYS 232 HD3 -0.11 -0.06 -0.13 -0.04 1.68 1.33 2nw2B1 LYS 232 HE2 -0.07 -0.12 -0.23 -0.04 2.99 2.54 2nw2B1 LYS 232 HE3 0.05 -0.00 -0.22 -0.04 2.99 2.78 2nw2B1 PRO 233 HA -0.17 0.14 0.47 -0.51 4.44 4.38 2nw2B1 PRO 233 HB2 0.04 -0.05 -0.01 -0.04 2.28 2.22 2nw2B1 PRO 233 HB3 -0.20 0.09 0.03 -0.04 2.02 1.90 2nw2B1 PRO 233 HG2 -0.38 -0.13 0.07 -0.04 2.03 1.54 2nw2B1 PRO 233 HG3 -0.45 0.31 0.07 -0.04 2.03 1.91 2nw2B1 PRO 233 HD2 -2.08 -0.02 0.12 -0.04 3.68 1.66 2nw2B1 PRO 233 HD3 -1.76 0.22 0.17 -0.04 3.65 2.24 2nw2B1 VAL 234 H -0.15 0.48 -0.01 -0.55 8.24 8.01 2nw2B1 VAL 234 HA -0.07 0.11 0.52 -0.75 4.13 3.94 2nw2B1 VAL 234 HB -0.05 0.00 0.13 -0.04 2.12 2.16 2nw2B1 VAL 234 HG13 -0.12 -0.02 -0.15 -0.04 0.97 0.64 2nw2B1 VAL 234 HG23 -0.06 0.06 -0.04 -0.04 0.95 0.86 2nw2B1 THR 235 H -0.05 0.25 0.13 -0.55 8.28 8.06 2nw2B1 THR 235 HA -0.13 0.27 0.68 -0.75 4.39 4.46 2nw2B1 THR 235 HB -0.06 -0.03 0.15 -0.04 4.32 4.34 2nw2B1 THR 235 HG23 -0.25 0.02 -0.03 -0.04 1.22 0.92 2nw2B1 GLN 236 H -0.10 0.59 0.40 -0.55 8.47 8.82 2nw2B1 GLN 236 HA -0.07 -0.00 0.59 -0.75 4.36 4.12 2nw2B1 GLN 236 HB2 -0.04 0.01 0.02 -0.04 2.15 2.10 2nw2B1 GLN 236 HB3 -0.02 0.13 -0.25 -0.04 2.02 1.83 2nw2B1 GLN 236 HG2 0.15 0.13 -0.07 -0.04 2.40 2.57 2nw2B1 GLN 236 HG3 0.01 -0.08 -0.27 -0.04 2.39 2.01 2nw2B1 GLN 236 HE21 -0.06 -0.05 -0.04 -0.04 6.97 6.79 2nw2B1 GLN 236 HE22 0.04 0.46 -0.08 -0.04 7.69 8.07 2nw2B1 ILE 237 H -0.08 0.14 0.18 -0.55 8.25 7.95 2nw2B1 ILE 237 HA -0.09 0.29 1.09 -0.75 4.18 4.72 2nw2B1 ILE 237 HB -0.09 -0.03 0.12 -0.04 1.89 1.84 2nw2B1 ILE 237 HG12 -0.10 0.02 -0.12 -0.04 1.49 1.25 2nw2B1 ILE 237 HG13 -0.12 -0.06 -0.13 -0.04 1.21 0.86 2nw2B1 ILE 237 HG23 -0.11 -0.02 -0.29 -0.04 0.93 0.47 2nw2B1 ILE 237 HD13 -0.11 -0.00 -0.07 -0.04 0.88 0.66 2nw2B1 VAL 238 H -0.07 0.71 0.35 -0.55 8.24 8.68 2nw2B1 VAL 238 HA -0.06 0.13 0.85 -0.75 4.13 4.31 2nw2B1 VAL 238 HB -0.07 -0.05 0.06 -0.04 2.12 2.01 2nw2B1 VAL 238 HG13 -0.04 0.03 -0.01 -0.04 0.97 0.91 2nw2B1 VAL 238 HG23 -0.06 0.08 -0.11 -0.04 0.95 0.81 2nw2B1 SER 239 H -0.05 0.26 0.20 -0.55 8.46 8.32 2nw2B1 SER 239 HA -0.09 0.30 1.10 -0.75 4.49 5.05 2nw2B1 SER 239 HB2 -0.10 -0.07 -0.22 -0.04 3.95 3.52 2nw2B1 SER 239 HB3 -0.06 -0.03 -0.03 -0.04 3.93 3.77 2nw2B1 ALA 240 H -0.08 0.62 0.35 -0.55 8.40 8.74 2nw2B1 ALA 240 HA 0.00 0.15 0.60 -0.75 4.34 4.34 2nw2B1 ALA 240 HB3 -0.04 0.04 -0.10 -0.04 1.41 1.27 2nw2B1 GLU 241 H 0.06 0.28 0.26 -0.55 8.60 8.66 2nw2B1 GLU 241 HA 0.09 0.25 1.16 -0.75 4.29 5.04 2nw2B1 GLU 241 HB2 0.16 0.06 0.01 -0.04 2.09 2.28 2nw2B1 GLU 241 HB3 0.11 -0.03 -0.29 -0.04 1.99 1.74 2nw2B1 GLU 241 HG2 0.15 -0.07 0.02 -0.04 2.34 2.40 2nw2B1 GLU 241 HG3 0.27 0.02 -0.23 -0.04 2.34 2.36 2nw2B1 ALA 242 H 0.20 0.72 0.44 -0.55 8.40 9.22 2nw2B1 ALA 242 HA 0.32 0.11 0.63 -0.75 4.34 4.64 2nw2B1 ALA 242 HB3 0.38 0.02 -0.01 -0.04 1.41 1.77 2nw2B1 TRP 243 H 0.49 0.20 0.22 -0.55 7.97 8.33 2nw2B1 TRP 243 HA 0.25 0.22 1.10 -0.75 4.62 5.43 2nw2B1 TRP 243 HB2 0.02 -0.07 0.14 -0.04 3.23 3.28 2nw2B1 TRP 243 HB3 -0.04 0.22 0.13 -0.04 3.23 3.49 2nw2B1 TRP 243 HD1 0.08 -0.06 -0.13 -0.04 7.22 7.07 2nw2B1 TRP 243 HE1 -0.15 -0.03 -0.09 -0.04 10.20 9.89 2nw2B1 TRP 243 HE3 -0.06 0.21 -0.30 -0.04 7.59 7.40 2nw2B1 TRP 243 HZ2 -0.54 -0.03 -0.05 -0.04 7.44 6.77 2nw2B1 TRP 243 HZ3 -0.07 0.13 -0.15 -0.04 7.13 7.00 2nw2B1 TRP 243 HH2 -0.18 -0.03 -0.04 -0.04 7.19 6.91 2nw2B1 GLY 244 H 0.15 0.53 0.27 -0.55 8.43 8.83 2nw2B1 GLY 244 HA2 -1.95 -0.01 0.50 -0.51 4.01 2.04 2nw2B1 GLY 244 HA3 -0.46 0.18 0.36 -0.51 4.01 3.58 2nw2B1 ARG 245 H -0.99 0.48 0.16 -0.55 8.46 7.56 2nw2B1 ARG 245 HA -0.17 0.08 0.82 -0.75 4.34 4.32 2nw2B1 ARG 245 HB2 -0.19 -0.05 0.00 -0.04 1.90 1.62 2nw2B1 ARG 245 HB3 -0.04 0.07 -0.06 -0.04 1.80 1.73 2nw2B1 ARG 245 HG2 0.00 -0.03 0.02 -0.04 1.67 1.61 2nw2B1 ARG 245 HG3 -0.06 0.19 -0.10 -0.04 1.67 1.65 2nw2B1 ARG 245 HD2 0.24 -0.05 -0.03 -0.04 3.22 3.33 2nw2B1 ARG 245 HD3 0.13 -0.05 -0.01 -0.04 3.22 3.25 2nw2B1 ALA 246 H -0.09 0.10 0.06 -0.55 8.40 7.91 2nw2B1 ALA 246 HA -0.07 0.14 0.33 -0.75 4.34 3.98 2nw2B1 ALA 246 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 2nw2B1 ASP 247 H -0.01 0.12 0.11 -0.55 8.40 8.07 2nw2B1 ASP 247 HA 0.04 0.14 0.23 -0.75 4.63 4.29 2nw2B1 ASP 247 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 2nw2B1 ASP 247 HB3 0.02 -0.00 0.12 -0.04 2.70 2.79