============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 4 1.000 -3.192 12.494 14.986 -99.200 -91.000 PHE 5 1.000 -2.384 14.189 19.424 -99.200 -91.000 PHE 23 1.000 -10.053 -2.121 12.962 -99.200 -91.000 HIS 28 0.900 -2.627 7.054 24.085 -99.200 -91.000 TRP 34 1.040 1.917 11.695 16.630 -99.200 -91.000 TRP6 34 1.020 2.069 9.671 15.419 -99.200 -91.000 PHE 35 1.000 3.728 3.769 21.800 -99.200 -91.000 PHE 39 1.000 -3.055 -6.143 14.081 -99.200 -91.000 PHE 49 1.000 -7.037 -7.680 11.612 -99.200 -91.000 PHE 53 1.000 -3.715 -10.111 8.401 -99.200 -91.000 PHE 54 1.000 -3.674 -12.323 12.983 -99.200 -91.000 PHE 65 1.000 8.600 9.900 3.080 -99.200 -91.000 HIS 75 0.900 -1.934 -0.930 -6.709 -99.200 -91.000 TRP 79 1.040 -1.356 -9.234 -0.689 -99.200 -91.000 TRP6 79 1.020 -0.129 -10.067 -2.522 -99.200 -91.000 TYR 82 0.840 -4.537 -2.561 10.701 -99.200 -91.000 TRP 95 1.040 -9.910 0.875 0.258 -99.200 -91.000 TRP6 95 1.020 -10.168 2.797 1.600 -99.200 -91.000 PHE 104 1.000 -16.854 -6.222 -10.924 -99.200 -91.000 TYR 108 0.840 -15.701 4.228 3.183 -99.200 -91.000 PHE 119 1.000 -9.089 -7.279 7.074 -99.200 -91.000 PHE 128 1.000 -1.054 5.575 -0.996 -99.200 -91.000 PHE 134 1.000 7.242 15.026 4.373 -99.200 -91.000 TYR 137 0.840 -0.878 3.194 2.152 -99.200 -91.000 TYR 139 0.840 0.719 -2.405 2.192 -99.200 -91.000 TYR 144 0.840 5.066 -14.443 2.913 -99.200 -91.000 TRP 145 1.040 4.273 -7.938 -5.465 -99.200 -91.000 TRP6 145 1.020 6.502 -7.561 -6.155 -99.200 -91.000 TYR 153 0.840 0.100 -10.885 -7.543 -99.200 -91.000 PHE 155 1.000 -2.277 -5.398 -10.266 -99.200 -91.000 TYR 158 0.840 -4.585 6.953 -12.259 -99.200 -91.000 TRP 167 1.040 -8.530 8.797 -8.140 -99.200 -91.000 TRP6 167 1.020 -7.587 7.574 -6.353 -99.200 -91.000 HIS 182 0.900 -2.376 -1.669 -12.637 -99.200 -91.000 PHE 184 1.000 -10.309 2.965 -18.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nzcA1 THR 2 HA -0.00 -0.08 0.17 -0.75 4.39 3.73 1nzcA1 THR 2 HB 0.00 -0.18 0.08 -0.04 4.32 4.18 1nzcA1 THR 2 HG23 -0.00 0.01 0.04 -0.04 1.22 1.22 1nzcA1 GLU 3 H 0.00 -0.02 0.11 -0.55 8.60 8.14 1nzcA1 GLU 3 HA 0.00 0.24 0.61 -0.75 4.29 4.39 1nzcA1 GLU 3 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 1nzcA1 GLU 3 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1nzcA1 GLU 3 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.25 1nzcA1 GLU 3 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1nzcA1 ASN 4 H 0.01 -0.04 0.03 -0.55 8.53 7.98 1nzcA1 ASN 4 HA 0.03 -0.04 0.39 -0.75 4.76 4.38 1nzcA1 ASN 4 HB2 0.05 0.05 0.00 -0.04 2.88 2.94 1nzcA1 ASN 4 HB3 0.03 -0.04 0.10 -0.04 2.79 2.84 1nzcA1 ASN 4 HD21 0.00 -0.04 -0.26 -0.04 7.03 6.70 1nzcA1 ASN 4 HD22 0.02 0.52 -0.15 -0.04 7.74 8.09 1nzcA1 PHE 5 H 0.07 0.02 0.19 -0.55 8.34 8.07 1nzcA1 PHE 5 HA -0.26 0.15 0.48 -0.75 4.62 4.24 1nzcA1 PHE 5 HB2 -0.30 0.02 0.15 -0.04 3.15 2.97 1nzcA1 PHE 5 HB3 -0.61 -0.08 0.13 -0.04 3.06 2.46 1nzcA1 PHE 5 HD2 -1.43 0.01 -0.06 -0.04 7.28 5.75 1nzcA1 PHE 5 HE2 -0.80 -0.12 -0.04 -0.04 7.38 6.38 1nzcA1 PHE 5 HZ -0.97 0.03 -0.07 -0.04 7.32 6.26 1nzcA1 PHE 6 H 0.05 0.00 0.03 -0.55 8.34 7.86 1nzcA1 PHE 6 HA -0.27 0.22 0.86 -0.75 4.62 4.67 1nzcA1 PHE 6 HB2 0.04 -0.05 0.11 -0.04 3.15 3.20 1nzcA1 PHE 6 HB3 -0.01 0.04 0.09 -0.04 3.06 3.14 1nzcA1 PHE 6 HD2 0.02 0.06 -0.15 -0.04 7.28 7.16 1nzcA1 PHE 6 HE2 0.17 0.00 -0.12 -0.04 7.38 7.39 1nzcA1 PHE 6 HZ 0.36 0.02 -0.08 -0.04 7.32 7.59 1nzcA1 GLY 7 H -0.13 0.39 0.35 -0.55 8.43 8.50 1nzcA1 GLY 7 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 1nzcA1 GLY 7 HA3 0.04 0.03 0.28 -0.51 4.01 3.85 1nzcA1 LYS 8 H -0.12 0.07 -0.19 -0.55 8.42 7.63 1nzcA1 LYS 8 HA -0.02 0.01 0.23 -0.75 4.32 3.78 1nzcA1 LYS 8 HB2 -0.10 -0.00 -0.38 -0.04 1.87 1.35 1nzcA1 LYS 8 HB3 -0.04 0.13 -0.21 -0.04 1.79 1.64 1nzcA1 LYS 8 HG2 -0.04 -0.07 -0.16 -0.04 1.46 1.14 1nzcA1 LYS 8 HG3 -0.09 0.03 -0.24 -0.04 1.46 1.13 1nzcA1 LYS 8 HD2 -0.16 0.13 0.00 -0.04 1.69 1.62 1nzcA1 LYS 8 HD3 -0.06 -0.12 -0.06 -0.04 1.68 1.40 1nzcA1 LYS 8 HE2 -0.05 0.01 -0.25 -0.04 2.99 2.66 1nzcA1 LYS 8 HE3 -0.13 -0.07 -0.02 -0.04 2.99 2.73 1nzcA1 THR 9 H -0.00 0.10 0.10 -0.55 8.28 7.93 1nzcA1 THR 9 HA 0.02 0.03 0.68 -0.75 4.39 4.36 1nzcA1 THR 9 HB 0.01 -0.00 0.09 -0.04 4.32 4.37 1nzcA1 THR 9 HG23 0.01 0.04 -0.05 -0.04 1.22 1.19 1nzcA1 LEU 10 H 0.02 0.04 0.11 -0.55 8.37 7.99 1nzcA1 LEU 10 HA 0.04 0.39 0.64 -0.75 4.35 4.66 1nzcA1 LEU 10 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 1nzcA1 LEU 10 HB3 0.02 -0.09 0.15 -0.04 1.64 1.68 1nzcA1 LEU 10 HG 0.09 0.04 -0.27 -0.04 1.64 1.46 1nzcA1 LEU 10 HD13 0.03 0.08 0.04 -0.04 0.93 1.03 1nzcA1 LEU 10 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.66 1nzcA1 ALA 11 H 0.10 0.45 0.41 -0.55 8.40 8.81 1nzcA1 ALA 11 HA 0.04 0.08 0.75 -0.75 4.34 4.45 1nzcA1 ALA 11 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1nzcA1 ALA 12 H -0.06 0.22 0.26 -0.55 8.40 8.28 1nzcA1 ALA 12 HA -0.39 0.32 1.09 -0.75 4.34 4.61 1nzcA1 ALA 12 HB3 -0.41 -0.01 0.01 -0.04 1.41 0.96 1nzcA1 ARG 13 H -0.30 0.58 0.36 -0.55 8.46 8.55 1nzcA1 ARG 13 HA -0.13 0.13 0.77 -0.75 4.34 4.36 1nzcA1 ARG 13 HB2 -0.09 0.01 -0.08 -0.04 1.90 1.70 1nzcA1 ARG 13 HB3 -0.11 -0.03 0.13 -0.04 1.80 1.74 1nzcA1 ARG 13 HG2 -0.11 0.27 -0.07 -0.04 1.67 1.73 1nzcA1 ARG 13 HG3 -0.08 -0.04 0.11 -0.04 1.67 1.62 1nzcA1 ARG 13 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.10 1nzcA1 ARG 13 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 1nzcA1 PRO 14 HA -0.17 0.30 0.76 -0.51 4.44 4.82 1nzcA1 PRO 14 HB2 -0.11 0.01 -0.11 -0.04 2.28 2.03 1nzcA1 PRO 14 HB3 -0.10 0.05 0.10 -0.04 2.02 2.02 1nzcA1 PRO 14 HG2 -0.09 -0.01 0.03 -0.04 2.03 1.91 1nzcA1 PRO 14 HG3 -0.08 0.03 0.05 -0.04 2.03 2.00 1nzcA1 PRO 14 HD2 -0.10 0.08 0.24 -0.04 3.68 3.86 1nzcA1 PRO 14 HD3 -0.11 0.17 0.11 -0.04 3.65 3.78 1nzcA1 VAL 15 H -0.20 0.45 0.12 -0.55 8.24 8.06 1nzcA1 VAL 15 HA -0.37 0.11 0.78 -0.75 4.13 3.89 1nzcA1 VAL 15 HB -0.34 0.10 0.09 -0.04 2.12 1.92 1nzcA1 VAL 15 HG13 -0.79 -0.06 -0.11 -0.04 0.97 -0.03 1nzcA1 VAL 15 HG23 -0.57 0.02 -0.20 -0.04 0.95 0.17 1nzcA1 GLU 16 H -0.18 0.19 0.07 -0.55 8.60 8.12 1nzcA1 GLU 16 HA -0.09 0.07 0.09 -0.75 4.29 3.60 1nzcA1 GLU 16 HB2 -0.07 -0.03 0.11 -0.04 2.09 2.06 1nzcA1 GLU 16 HB3 -0.05 0.02 -0.03 -0.04 1.99 1.90 1nzcA1 GLU 16 HG2 -0.07 0.02 -0.03 -0.04 2.34 2.22 1nzcA1 GLU 16 HG3 -0.06 0.02 0.04 -0.04 2.34 2.30 1nzcA1 ALA 17 H -0.11 0.05 -0.22 -0.55 8.40 7.57 1nzcA1 ALA 17 HA -0.03 0.11 0.31 -0.75 4.34 3.97 1nzcA1 ALA 17 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 1nzcA1 ILE 18 H -0.11 0.22 -0.53 -0.55 8.25 7.28 1nzcA1 ILE 18 HA -0.03 0.21 0.87 -0.75 4.18 4.47 1nzcA1 ILE 18 HB -0.11 -0.07 -0.00 -0.04 1.89 1.67 1nzcA1 ILE 18 HG12 0.01 0.11 -0.32 -0.04 1.49 1.24 1nzcA1 ILE 18 HG13 0.00 -0.13 -0.67 -0.04 1.21 0.38 1nzcA1 ILE 18 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.71 1nzcA1 ILE 18 HD13 0.12 -0.01 -0.34 -0.04 0.88 0.61 1nzcA1 PRO 19 HA -0.05 0.03 0.45 -0.51 4.44 4.36 1nzcA1 PRO 19 HB2 -0.01 0.00 0.03 -0.04 2.28 2.27 1nzcA1 PRO 19 HB3 -0.02 0.00 0.07 -0.04 2.02 2.03 1nzcA1 PRO 19 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.98 1nzcA1 PRO 19 HG3 -0.02 0.08 0.02 -0.04 2.03 2.06 1nzcA1 PRO 19 HD2 -0.01 0.06 0.14 -0.04 3.68 3.82 1nzcA1 PRO 19 HD3 -0.03 0.29 -0.21 -0.04 3.65 3.66 1nzcA1 GLY 20 H -0.04 0.13 0.18 -0.55 8.43 8.16 1nzcA1 GLY 20 HA2 0.00 -0.02 0.36 -0.51 4.01 3.83 1nzcA1 GLY 20 HA3 0.03 0.09 0.49 -0.51 4.01 4.11 1nzcA1 MET 21 H -0.07 0.43 -0.34 -0.55 8.47 7.95 1nzcA1 MET 21 HA 0.00 0.27 0.74 -0.75 4.52 4.78 1nzcA1 MET 21 HB2 -0.18 -0.02 0.08 -0.04 2.15 1.98 1nzcA1 MET 21 HB3 -0.20 0.04 0.16 -0.04 2.03 1.98 1nzcA1 MET 21 HG2 -0.32 -0.09 -0.21 -0.04 2.63 1.97 1nzcA1 MET 21 HG3 -0.33 0.25 0.12 -0.04 2.56 2.56 1nzcA1 MET 21 HE3 -0.22 -0.00 -0.09 -0.04 2.10 1.75 1nzcA1 LEU 22 H 0.06 0.42 0.38 -0.55 8.37 8.68 1nzcA1 LEU 22 HA -0.18 0.20 0.85 -0.75 4.35 4.46 1nzcA1 LEU 22 HB2 0.12 -0.12 0.07 -0.04 1.64 1.67 1nzcA1 LEU 22 HB3 -0.52 0.03 -0.11 -0.04 1.64 0.99 1nzcA1 LEU 22 HG -0.06 0.08 -0.47 -0.04 1.64 1.15 1nzcA1 LEU 22 HD13 -0.11 0.01 -0.25 -0.04 0.93 0.55 1nzcA1 LEU 22 HD23 -0.18 0.01 -0.13 -0.04 0.89 0.54 1nzcA1 GLU 23 H -0.24 0.78 0.33 -0.55 8.60 8.91 1nzcA1 GLU 23 HA 0.00 0.21 1.06 -0.75 4.29 4.80 1nzcA1 GLU 23 HB2 -0.09 -0.07 -0.02 -0.04 2.09 1.87 1nzcA1 GLU 23 HB3 -0.10 0.05 0.16 -0.04 1.99 2.06 1nzcA1 GLU 23 HG2 0.01 0.03 -0.15 -0.04 2.34 2.20 1nzcA1 GLU 23 HG3 0.05 0.05 0.06 -0.04 2.34 2.46 1nzcA1 PHE 24 H 0.28 0.72 0.38 -0.55 8.34 9.16 1nzcA1 PHE 24 HA 0.03 0.32 1.26 -0.75 4.62 5.48 1nzcA1 PHE 24 HB2 0.11 -0.13 0.04 -0.04 3.15 3.14 1nzcA1 PHE 24 HB3 0.07 0.11 -0.08 -0.04 3.06 3.12 1nzcA1 PHE 24 HD2 0.14 0.07 -0.23 -0.04 7.28 7.21 1nzcA1 PHE 24 HE2 0.22 -0.03 -0.15 -0.04 7.38 7.38 1nzcA1 PHE 24 HZ 0.24 -0.04 -0.17 -0.04 7.32 7.31 1nzcA1 ASP 25 H 0.09 0.42 0.28 -0.55 8.40 8.65 1nzcA1 ASP 25 HA 0.02 0.24 0.98 -0.75 4.63 5.12 1nzcA1 ASP 25 HB2 0.02 -0.05 0.23 -0.04 2.71 2.86 1nzcA1 ASP 25 HB3 -0.01 -0.00 -0.05 -0.04 2.70 2.59 1nzcA1 ILE 26 H -0.06 0.71 0.14 -0.55 8.25 8.49 1nzcA1 ILE 26 HA -0.02 0.13 0.81 -0.75 4.18 4.35 1nzcA1 ILE 26 HB -0.14 -0.02 -0.05 -0.04 1.89 1.64 1nzcA1 ILE 26 HG12 0.04 -0.03 -0.41 -0.04 1.49 1.05 1nzcA1 ILE 26 HG13 -0.00 0.02 -0.22 -0.04 1.21 0.97 1nzcA1 ILE 26 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.64 1nzcA1 ILE 26 HD13 0.04 0.03 -0.19 -0.04 0.88 0.71 1nzcA1 PRO 27 HA -0.20 -0.06 0.64 -0.51 4.44 4.30 1nzcA1 PRO 27 HB2 0.03 -0.11 0.06 -0.04 2.28 2.21 1nzcA1 PRO 27 HB3 -0.07 0.08 0.03 -0.04 2.02 2.03 1nzcA1 PRO 27 HG2 0.03 -0.09 0.10 -0.04 2.03 2.03 1nzcA1 PRO 27 HG3 -0.01 0.23 -0.08 -0.04 2.03 2.13 1nzcA1 PRO 27 HD2 -0.02 0.07 0.21 -0.04 3.68 3.89 1nzcA1 PRO 27 HD3 -0.01 0.25 0.15 -0.04 3.65 4.00 1nzcA1 VAL 28 H -0.37 0.07 0.35 -0.55 8.24 7.74 1nzcA1 VAL 28 HA -0.17 0.28 0.93 -0.75 4.13 4.40 1nzcA1 VAL 28 HB -0.78 0.06 0.14 -0.04 2.12 1.50 1nzcA1 VAL 28 HG13 -0.65 -0.04 -0.23 -0.04 0.97 0.01 1nzcA1 VAL 28 HG23 -0.79 0.06 -0.25 -0.04 0.95 -0.07 1nzcA1 HIS 29 H 0.25 0.67 0.32 -0.55 8.41 9.10 1nzcA1 HIS 29 HA 0.14 0.09 0.96 -0.75 4.63 5.07 1nzcA1 HIS 29 HB2 0.19 -0.02 0.16 -0.04 3.26 3.56 1nzcA1 HIS 29 HB3 0.09 0.03 0.03 -0.04 3.20 3.30 1nzcA1 HIS 29 HD2 0.05 0.01 -0.02 -0.04 6.97 6.97 1nzcA1 HIS 29 HE1 0.07 0.02 -0.11 -0.04 7.75 7.69 1nzcA1 GLY 30 H -0.16 0.16 0.20 -0.55 8.43 8.08 1nzcA1 GLY 30 HA2 0.25 0.22 1.06 -0.51 4.01 5.03 1nzcA1 GLY 30 HA3 -0.45 0.02 0.36 -0.51 4.01 3.44 1nzcA1 ASP 31 H 0.09 0.61 0.31 -0.55 8.40 8.87 1nzcA1 ASP 31 HA -0.03 0.14 0.26 -0.75 4.63 4.24 1nzcA1 ASP 31 HB2 0.01 -0.15 0.24 -0.04 2.71 2.77 1nzcA1 ASP 31 HB3 0.01 0.17 0.13 -0.04 2.70 2.98 1nzcA1 ASN 32 H 0.01 0.16 0.15 -0.55 8.53 8.31 1nzcA1 ASN 32 HA 0.03 0.12 0.42 -0.75 4.76 4.57 1nzcA1 ASN 32 HB2 0.01 0.05 0.07 -0.04 2.88 2.97 1nzcA1 ASN 32 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 1nzcA1 ASN 32 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1nzcA1 ASN 32 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 1nzcA1 ARG 33 H 0.03 -0.00 -0.27 -0.55 8.46 7.67 1nzcA1 ARG 33 HA 0.01 0.15 0.50 -0.75 4.34 4.24 1nzcA1 ARG 33 HB2 0.03 -0.02 -0.05 -0.04 1.90 1.82 1nzcA1 ARG 33 HB3 0.01 0.04 0.04 -0.04 1.80 1.84 1nzcA1 ARG 33 HG2 0.01 0.05 -0.02 -0.04 1.67 1.66 1nzcA1 ARG 33 HG3 0.01 -0.11 -0.02 -0.04 1.67 1.51 1nzcA1 ARG 33 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 1nzcA1 ARG 33 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1nzcA1 GLY 34 H 0.06 0.28 -0.25 -0.55 8.43 7.98 1nzcA1 GLY 34 HA2 0.03 0.04 0.27 -0.51 4.01 3.85 1nzcA1 GLY 34 HA3 -0.10 0.14 0.75 -0.51 4.01 4.29 1nzcA1 TRP 35 H -0.27 0.29 0.18 -0.55 7.97 7.62 1nzcA1 TRP 35 HA 0.19 0.18 0.60 -0.75 4.62 4.84 1nzcA1 TRP 35 HB2 0.34 -0.01 -0.08 -0.04 3.23 3.44 1nzcA1 TRP 35 HB3 0.42 0.01 -0.05 -0.04 3.23 3.57 1nzcA1 TRP 35 HD1 0.47 0.01 -0.20 -0.04 7.22 7.46 1nzcA1 TRP 35 HE1 0.20 -0.02 -0.10 -0.04 10.20 10.23 1nzcA1 TRP 35 HE3 0.09 -0.02 -0.63 -0.04 7.59 6.99 1nzcA1 TRP 35 HZ2 0.18 -0.01 -0.40 -0.04 7.44 7.16 1nzcA1 TRP 35 HZ3 -0.00 -0.00 -0.11 -0.04 7.13 6.97 1nzcA1 TRP 35 HH2 0.08 0.08 -0.28 -0.04 7.19 7.03 1nzcA1 PHE 36 H 0.64 0.50 0.30 -0.55 8.34 9.22 1nzcA1 PHE 36 HA 0.33 0.14 0.82 -0.75 4.62 5.15 1nzcA1 PHE 36 HB2 0.16 0.00 -0.12 -0.04 3.15 3.15 1nzcA1 PHE 36 HB3 0.22 -0.01 0.06 -0.04 3.06 3.29 1nzcA1 PHE 36 HD2 0.13 -0.01 -0.18 -0.04 7.28 7.17 1nzcA1 PHE 36 HE2 0.06 -0.03 -0.12 -0.04 7.38 7.25 1nzcA1 PHE 36 HZ 0.05 -0.02 -0.06 -0.04 7.32 7.25 1nzcA1 LYS 37 H -0.34 0.26 0.18 -0.55 8.42 7.96 1nzcA1 LYS 37 HA 0.14 0.17 0.53 -0.75 4.32 4.41 1nzcA1 LYS 37 HB2 -0.06 0.18 -0.16 -0.04 1.87 1.79 1nzcA1 LYS 37 HB3 -0.10 0.02 0.00 -0.04 1.79 1.67 1nzcA1 LYS 37 HG2 0.20 -0.07 -0.07 -0.04 1.46 1.48 1nzcA1 LYS 37 HG3 -0.02 -0.15 -0.06 -0.04 1.46 1.19 1nzcA1 LYS 37 HD2 -0.04 -0.04 -0.15 -0.04 1.69 1.43 1nzcA1 LYS 37 HD3 -0.18 0.21 -0.06 -0.04 1.68 1.60 1nzcA1 LYS 37 HE2 0.13 -0.07 0.05 -0.04 2.99 3.06 1nzcA1 LYS 37 HE3 0.10 -0.16 0.02 -0.04 2.99 2.91 1nzcA1 GLU 38 H 0.13 0.23 0.04 -0.55 8.60 8.45 1nzcA1 GLU 38 HA -0.01 0.07 0.73 -0.75 4.29 4.32 1nzcA1 GLU 38 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1nzcA1 GLU 38 HB3 0.00 -0.01 -0.06 -0.04 1.99 1.88 1nzcA1 GLU 38 HG2 0.23 0.01 0.01 -0.04 2.34 2.55 1nzcA1 GLU 38 HG3 0.25 0.00 0.02 -0.04 2.34 2.57 1nzcA1 ASN 39 H -0.02 0.21 -0.08 -0.55 8.53 8.10 1nzcA1 ASN 39 HA 0.03 0.17 0.36 -0.75 4.76 4.56 1nzcA1 ASN 39 HB2 0.04 0.03 0.02 -0.04 2.88 2.94 1nzcA1 ASN 39 HB3 0.08 -0.06 0.02 -0.04 2.79 2.79 1nzcA1 ASN 39 HD21 0.11 0.03 -0.18 -0.04 7.03 6.95 1nzcA1 ASN 39 HD22 0.16 -0.06 -0.21 -0.04 7.74 7.59 1nzcA1 PHE 40 H 0.08 0.15 -0.13 -0.55 8.34 7.89 1nzcA1 PHE 40 HA -0.26 0.19 0.46 -0.75 4.62 4.26 1nzcA1 PHE 40 HB2 -0.14 0.11 -0.20 -0.04 3.15 2.88 1nzcA1 PHE 40 HB3 -0.12 -0.05 -0.05 -0.04 3.06 2.80 1nzcA1 PHE 40 HD2 -0.87 0.04 -0.16 -0.04 7.28 6.26 1nzcA1 PHE 40 HE2 -1.21 0.00 -0.13 -0.04 7.38 6.00 1nzcA1 PHE 40 HZ -0.64 0.03 -0.15 -0.04 7.32 6.53 1nzcA1 GLN 41 H -1.00 0.31 -0.09 -0.55 8.47 7.14 1nzcA1 GLN 41 HA -0.29 0.12 0.75 -0.75 4.36 4.19 1nzcA1 GLN 41 HB2 -0.19 0.08 -0.25 -0.04 2.15 1.75 1nzcA1 GLN 41 HB3 -0.26 -0.04 0.08 -0.04 2.02 1.76 1nzcA1 GLN 41 HG2 -0.10 0.05 0.07 -0.04 2.40 2.39 1nzcA1 GLN 41 HG3 -0.07 0.07 -0.01 -0.04 2.39 2.33 1nzcA1 GLN 41 HE21 -0.07 0.01 -0.03 -0.04 6.97 6.84 1nzcA1 GLN 41 HE22 -0.05 0.07 -0.01 -0.04 7.69 7.66 1nzcA1 LYS 42 H -0.31 0.22 0.06 -0.55 8.42 7.84 1nzcA1 LYS 42 HA -0.64 0.10 0.16 -0.75 4.32 3.19 1nzcA1 LYS 42 HB2 -0.04 0.05 0.06 -0.04 1.87 1.90 1nzcA1 LYS 42 HB3 -0.18 -0.03 0.10 -0.04 1.79 1.63 1nzcA1 LYS 42 HG2 -0.28 0.02 -0.21 -0.04 1.46 0.94 1nzcA1 LYS 42 HG3 -0.30 0.02 -0.04 -0.04 1.46 1.10 1nzcA1 LYS 42 HD2 -0.80 0.03 -0.05 -0.04 1.69 0.83 1nzcA1 LYS 42 HD3 -0.30 -0.01 -0.04 -0.04 1.68 1.29 1nzcA1 LYS 42 HE2 -0.42 -0.01 -0.07 -0.04 2.99 2.45 1nzcA1 LYS 42 HE3 -1.45 0.02 -0.06 -0.04 2.99 1.46 1nzcA1 GLU 43 H -0.19 0.07 -0.08 -0.55 8.60 7.86 1nzcA1 GLU 43 HA -0.11 0.10 0.35 -0.75 4.29 3.87 1nzcA1 GLU 43 HB2 -0.10 -0.01 0.09 -0.04 2.09 2.03 1nzcA1 GLU 43 HB3 -0.10 -0.02 0.03 -0.04 1.99 1.86 1nzcA1 GLU 43 HG2 -0.06 0.04 -0.12 -0.04 2.34 2.16 1nzcA1 GLU 43 HG3 -0.06 0.02 0.06 -0.04 2.34 2.31 1nzcA1 LYS 44 H -0.19 0.04 -0.36 -0.55 8.42 7.35 1nzcA1 LYS 44 HA -0.08 0.14 0.51 -0.75 4.32 4.14 1nzcA1 LYS 44 HB2 -0.17 0.02 0.03 -0.04 1.87 1.71 1nzcA1 LYS 44 HB3 -0.08 0.06 0.00 -0.04 1.79 1.73 1nzcA1 LYS 44 HG2 -0.05 0.05 -0.01 -0.04 1.46 1.40 1nzcA1 LYS 44 HG3 -0.08 -0.11 -0.06 -0.04 1.46 1.16 1nzcA1 LYS 44 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.51 1nzcA1 LYS 44 HD3 -0.04 0.06 -0.00 -0.04 1.68 1.65 1nzcA1 LYS 44 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 1nzcA1 LYS 44 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1nzcA1 MET 45 H -0.30 0.29 -0.18 -0.55 8.47 7.73 1nzcA1 MET 45 HA -0.04 0.14 0.47 -0.75 4.52 4.33 1nzcA1 MET 45 HB2 -0.77 0.05 0.02 -0.04 2.15 1.41 1nzcA1 MET 45 HB3 -0.39 -0.03 -0.05 -0.04 2.03 1.52 1nzcA1 MET 45 HG2 -0.53 0.03 -0.08 -0.04 2.63 2.00 1nzcA1 MET 45 HG3 -0.25 0.03 -0.16 -0.04 2.56 2.15 1nzcA1 MET 45 HE3 -0.30 0.05 -0.15 -0.04 2.10 1.66 1nzcA1 LEU 46 H -0.08 0.42 -0.06 -0.55 8.37 8.09 1nzcA1 LEU 46 HA 0.15 0.19 0.37 -0.75 4.35 4.31 1nzcA1 LEU 46 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 1nzcA1 LEU 46 HB3 0.04 -0.05 -0.04 -0.04 1.64 1.56 1nzcA1 LEU 46 HG 0.03 0.03 0.00 -0.04 1.64 1.67 1nzcA1 LEU 46 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.75 1nzcA1 LEU 46 HD23 0.27 0.05 -0.12 -0.04 0.89 1.04 1nzcA1 PRO 47 HA 0.01 0.05 0.48 -0.51 4.44 4.48 1nzcA1 PRO 47 HB2 0.00 0.06 -0.08 -0.04 2.28 2.23 1nzcA1 PRO 47 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 1nzcA1 PRO 47 HG2 -0.02 0.07 0.05 -0.04 2.03 2.09 1nzcA1 PRO 47 HG3 -0.02 -0.03 0.06 -0.04 2.03 2.01 1nzcA1 PRO 47 HD2 -0.03 0.10 -0.59 -0.04 3.68 3.12 1nzcA1 PRO 47 HD3 -0.03 0.09 0.05 -0.04 3.65 3.72 1nzcA1 LEU 48 H 0.06 0.25 -0.57 -0.55 8.37 7.57 1nzcA1 LEU 48 HA 0.02 0.12 0.69 -0.75 4.35 4.43 1nzcA1 LEU 48 HB2 0.22 0.06 0.02 -0.04 1.64 1.91 1nzcA1 LEU 48 HB3 0.09 -0.07 0.09 -0.04 1.64 1.70 1nzcA1 LEU 48 HG 0.05 0.10 -0.02 -0.04 1.64 1.72 1nzcA1 LEU 48 HD13 0.12 -0.03 -0.18 -0.04 0.93 0.80 1nzcA1 LEU 48 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1nzcA1 GLY 49 H 0.07 0.48 -0.33 -0.55 8.43 8.10 1nzcA1 GLY 49 HA2 0.01 -0.03 0.18 -0.51 4.01 3.66 1nzcA1 GLY 49 HA3 -0.02 0.14 0.62 -0.51 4.01 4.24 1nzcA1 PHE 50 H 0.27 0.31 -0.15 -0.55 8.34 8.22 1nzcA1 PHE 50 HA -0.15 0.07 0.46 -0.75 4.62 4.25 1nzcA1 PHE 50 HB2 0.10 0.03 -0.06 -0.04 3.15 3.18 1nzcA1 PHE 50 HB3 0.02 -0.09 -0.31 -0.04 3.06 2.64 1nzcA1 PHE 50 HD2 0.05 0.01 -0.27 -0.04 7.28 7.03 1nzcA1 PHE 50 HE2 -0.38 -0.02 -0.11 -0.04 7.38 6.83 1nzcA1 PHE 50 HZ -1.42 -0.02 -0.12 -0.04 7.32 5.71 1nzcA1 PRO 51 HA -0.04 0.08 0.30 -0.51 4.44 4.28 1nzcA1 PRO 51 HB2 -0.09 -0.19 -0.02 -0.04 2.28 1.95 1nzcA1 PRO 51 HB3 -0.17 0.13 0.10 -0.04 2.02 2.04 1nzcA1 PRO 51 HG2 -0.62 -0.10 0.09 -0.04 2.03 1.35 1nzcA1 PRO 51 HG3 -0.64 0.11 0.07 -0.04 2.03 1.53 1nzcA1 PRO 51 HD2 -2.17 0.02 0.16 -0.04 3.68 1.66 1nzcA1 PRO 51 HD3 -0.89 0.32 0.26 -0.04 3.65 3.30 1nzcA1 GLU 52 H 0.09 0.21 0.17 -0.55 8.60 8.52 1nzcA1 GLU 52 HA 0.42 0.11 0.37 -0.75 4.29 4.43 1nzcA1 GLU 52 HB2 0.11 0.05 0.15 -0.04 2.09 2.36 1nzcA1 GLU 52 HB3 0.12 0.01 -0.00 -0.04 1.99 2.08 1nzcA1 GLU 52 HG2 0.14 -0.01 0.01 -0.04 2.34 2.44 1nzcA1 GLU 52 HG3 0.16 0.02 0.03 -0.04 2.34 2.51 1nzcA1 SER 53 H 0.09 0.09 -0.22 -0.55 8.46 7.88 1nzcA1 SER 53 HA 0.09 0.06 0.37 -0.75 4.49 4.25 1nzcA1 SER 53 HB2 0.05 0.04 0.05 -0.04 3.95 4.05 1nzcA1 SER 53 HB3 0.05 0.01 0.07 -0.04 3.93 4.02 1nzcA1 PHE 54 H 0.15 0.39 -0.48 -0.55 8.34 7.84 1nzcA1 PHE 54 HA -0.06 0.00 0.45 -0.75 4.62 4.26 1nzcA1 PHE 54 HB2 -0.24 0.01 0.05 -0.04 3.15 2.93 1nzcA1 PHE 54 HB3 -0.45 0.08 -0.02 -0.04 3.06 2.62 1nzcA1 PHE 54 HD2 -0.79 -0.02 -0.18 -0.04 7.28 6.25 1nzcA1 PHE 54 HE2 -0.09 0.01 -0.23 -0.04 7.38 7.03 1nzcA1 PHE 54 HZ -0.05 -0.04 -0.39 -0.04 7.32 6.80 1nzcA1 PHE 55 H 0.27 0.54 -0.29 -0.55 8.34 8.31 1nzcA1 PHE 55 HA 0.04 0.15 0.60 -0.75 4.62 4.65 1nzcA1 PHE 55 HB2 0.13 0.13 0.05 -0.04 3.15 3.42 1nzcA1 PHE 55 HB3 0.11 -0.05 0.10 -0.04 3.06 3.18 1nzcA1 PHE 55 HD2 0.23 0.06 -0.02 -0.04 7.28 7.50 1nzcA1 PHE 55 HE2 0.30 0.01 -0.13 -0.04 7.38 7.52 1nzcA1 PHE 55 HZ 0.23 -0.05 -0.12 -0.04 7.32 7.34 1nzcA1 ALA 56 H 0.07 0.45 -0.29 -0.55 8.40 8.08 1nzcA1 ALA 56 HA 0.10 0.04 0.16 -0.75 4.34 3.89 1nzcA1 ALA 56 HB3 0.05 -0.00 0.09 -0.04 1.41 1.51 1nzcA1 GLU 57 H -0.02 0.13 -0.19 -0.55 8.60 7.98 1nzcA1 GLU 57 HA 0.02 0.20 0.78 -0.75 4.29 4.53 1nzcA1 GLU 57 HB2 -0.06 0.05 0.09 -0.04 2.09 2.13 1nzcA1 GLU 57 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.06 1nzcA1 GLU 57 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 1nzcA1 GLU 57 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1nzcA1 GLY 58 H 0.04 0.29 -0.24 -0.55 8.43 7.97 1nzcA1 GLY 58 HA2 0.09 0.04 0.27 -0.51 4.01 3.90 1nzcA1 GLY 58 HA3 0.06 0.05 0.38 -0.51 4.01 3.99 1nzcA1 LYS 59 H -0.08 0.05 -0.20 -0.55 8.42 7.63 1nzcA1 LYS 59 HA 0.06 0.14 0.79 -0.75 4.32 4.56 1nzcA1 LYS 59 HB2 -0.31 0.20 -0.02 -0.04 1.87 1.71 1nzcA1 LYS 59 HB3 -0.74 -0.10 -0.24 -0.04 1.79 0.67 1nzcA1 LYS 59 HG2 0.10 0.01 -0.12 -0.04 1.46 1.41 1nzcA1 LYS 59 HG3 -0.04 0.10 -0.27 -0.04 1.46 1.21 1nzcA1 LYS 59 HD2 -0.16 0.09 0.04 -0.04 1.69 1.62 1nzcA1 LYS 59 HD3 -0.37 -0.14 -0.04 -0.04 1.68 1.10 1nzcA1 LYS 59 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.04 1nzcA1 LYS 59 HE3 0.03 0.06 0.01 -0.04 2.99 3.04 1nzcA1 LEU 60 H 0.14 0.22 0.11 -0.55 8.37 8.29 1nzcA1 LEU 60 HA -0.08 0.33 0.93 -0.75 4.35 4.77 1nzcA1 LEU 60 HB2 0.07 0.05 -0.29 -0.04 1.64 1.43 1nzcA1 LEU 60 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.63 1nzcA1 LEU 60 HG 0.05 -0.04 -0.29 -0.04 1.64 1.32 1nzcA1 LEU 60 HD13 0.11 0.02 0.01 -0.04 0.93 1.03 1nzcA1 LEU 60 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 1nzcA1 GLN 61 H -0.05 0.56 0.32 -0.55 8.47 8.75 1nzcA1 GLN 61 HA 0.02 0.10 0.63 -0.75 4.36 4.36 1nzcA1 GLN 61 HB2 0.15 0.06 -0.14 -0.04 2.15 2.18 1nzcA1 GLN 61 HB3 -0.13 -0.01 -0.02 -0.04 2.02 1.82 1nzcA1 GLN 61 HG2 -0.12 -0.03 -0.31 -0.04 2.40 1.90 1nzcA1 GLN 61 HG3 -0.02 0.03 0.01 -0.04 2.39 2.36 1nzcA1 GLN 61 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.83 1nzcA1 GLN 61 HE22 -0.10 0.02 -0.08 -0.04 7.69 7.48 1nzcA1 ASN 62 H -0.04 0.22 0.13 -0.55 8.53 8.28 1nzcA1 ASN 62 HA -0.12 0.34 1.06 -0.75 4.76 5.29 1nzcA1 ASN 62 HB2 -0.02 -0.01 -0.00 -0.04 2.88 2.81 1nzcA1 ASN 62 HB3 -0.03 -0.04 0.14 -0.04 2.79 2.82 1nzcA1 ASN 62 HD21 -0.02 -0.10 -0.14 -0.04 7.03 6.74 1nzcA1 ASN 62 HD22 -0.08 0.38 0.06 -0.04 7.74 8.05 1nzcA1 ASN 63 H -0.45 0.51 0.25 -0.55 8.53 8.30 1nzcA1 ASN 63 HA -0.14 0.16 0.94 -0.75 4.76 4.96 1nzcA1 ASN 63 HB2 -1.17 0.01 0.03 -0.04 2.88 1.71 1nzcA1 ASN 63 HB3 -0.16 0.00 -0.03 -0.04 2.79 2.57 1nzcA1 ASN 63 HD21 -0.16 -0.02 -0.09 -0.04 7.03 6.73 1nzcA1 ASN 63 HD22 -0.21 0.01 -0.09 -0.04 7.74 7.41 1nzcA1 VAL 64 H -0.00 0.25 0.19 -0.55 8.24 8.13 1nzcA1 VAL 64 HA 0.14 0.38 1.10 -0.75 4.13 5.00 1nzcA1 VAL 64 HB 0.04 -0.04 0.05 -0.04 2.12 2.14 1nzcA1 VAL 64 HG13 0.12 -0.02 -0.22 -0.04 0.97 0.81 1nzcA1 VAL 64 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1nzcA1 SER 65 H 0.28 0.66 0.34 -0.55 8.46 9.20 1nzcA1 SER 65 HA 0.16 0.18 0.88 -0.75 4.49 4.95 1nzcA1 SER 65 HB2 0.16 0.03 0.03 -0.04 3.95 4.13 1nzcA1 SER 65 HB3 0.20 0.01 -0.04 -0.04 3.93 4.06 1nzcA1 PHE 66 H 0.23 0.25 0.17 -0.55 8.34 8.43 1nzcA1 PHE 66 HA 0.11 0.33 1.10 -0.75 4.62 5.40 1nzcA1 PHE 66 HB2 0.04 -0.02 -0.05 -0.04 3.15 3.07 1nzcA1 PHE 66 HB3 0.02 0.00 0.12 -0.04 3.06 3.17 1nzcA1 PHE 66 HD2 0.02 -0.01 -0.09 -0.04 7.28 7.16 1nzcA1 PHE 66 HE2 -0.06 -0.04 -0.15 -0.04 7.38 7.09 1nzcA1 PHE 66 HZ -0.84 -0.01 -0.09 -0.04 7.32 6.34 1nzcA1 SER 67 H -0.38 0.48 0.32 -0.55 8.46 8.34 1nzcA1 SER 67 HA -0.10 0.17 0.93 -0.75 4.49 4.74 1nzcA1 SER 67 HB2 0.07 -0.05 -0.07 -0.04 3.95 3.86 1nzcA1 SER 67 HB3 -0.02 0.09 -0.01 -0.04 3.93 3.95 1nzcA1 ARG 68 H -0.08 0.14 0.18 -0.55 8.46 8.15 1nzcA1 ARG 68 HA -0.01 0.21 1.04 -0.75 4.34 4.83 1nzcA1 ARG 68 HB2 -0.03 0.00 0.09 -0.04 1.90 1.93 1nzcA1 ARG 68 HB3 0.02 0.08 0.21 -0.04 1.80 2.06 1nzcA1 ARG 68 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 1nzcA1 ARG 68 HG3 -0.05 -0.11 -0.01 -0.04 1.67 1.46 1nzcA1 ARG 68 HD2 0.01 0.05 0.04 -0.04 3.22 3.28 1nzcA1 ARG 68 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 1nzcA1 LYS 69 H 0.00 0.47 0.22 -0.55 8.42 8.56 1nzcA1 LYS 69 HA -0.02 0.05 0.22 -0.75 4.32 3.82 1nzcA1 LYS 69 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 1nzcA1 LYS 69 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 1nzcA1 LYS 69 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1nzcA1 LYS 69 HG3 -0.03 0.14 -0.22 -0.04 1.46 1.32 1nzcA1 LYS 69 HD2 -0.02 -0.08 -0.09 -0.04 1.69 1.46 1nzcA1 LYS 69 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 1nzcA1 LYS 69 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1nzcA1 LYS 69 HE3 -0.02 0.16 -0.01 -0.04 2.99 3.07 1nzcA1 ASN 70 H -0.03 0.62 0.28 -0.55 8.53 8.85 1nzcA1 ASN 70 HA -0.06 -0.01 0.37 -0.75 4.76 4.30 1nzcA1 ASN 70 HB2 -0.05 0.28 0.07 -0.04 2.88 3.13 1nzcA1 ASN 70 HB3 -0.07 0.08 0.13 -0.04 2.79 2.88 1nzcA1 ASN 70 HD21 -0.02 -0.05 -0.08 -0.04 7.03 6.84 1nzcA1 ASN 70 HD22 -0.03 0.06 -0.09 -0.04 7.74 7.64 1nzcA1 VAL 71 H -0.09 0.50 -0.38 -0.55 8.24 7.72 1nzcA1 VAL 71 HA -0.19 0.17 0.72 -0.75 4.13 4.07 1nzcA1 VAL 71 HB -0.10 0.03 0.12 -0.04 2.12 2.13 1nzcA1 VAL 71 HG13 -0.23 -0.01 -0.15 -0.04 0.97 0.54 1nzcA1 VAL 71 HG23 -0.09 -0.00 0.09 -0.04 0.95 0.90 1nzcA1 LEU 72 H -0.39 0.58 0.29 -0.55 8.37 8.31 1nzcA1 LEU 72 HA -0.61 0.27 1.00 -0.75 4.35 4.26 1nzcA1 LEU 72 HB2 -0.60 0.05 -0.04 -0.04 1.64 1.01 1nzcA1 LEU 72 HB3 -0.83 -0.04 0.03 -0.04 1.64 0.76 1nzcA1 LEU 72 HG -1.41 0.03 -0.11 -0.04 1.64 0.11 1nzcA1 LEU 72 HD13 -1.71 -0.01 -0.13 -0.04 0.93 -0.95 1nzcA1 LEU 72 HD23 -1.27 -0.01 -0.40 -0.04 0.89 -0.83 1nzcA1 ARG 73 H -0.93 0.61 0.27 -0.55 8.46 7.86 1nzcA1 ARG 73 HA -0.35 0.10 0.99 -0.75 4.34 4.32 1nzcA1 ARG 73 HB2 -1.02 -0.02 0.10 -0.04 1.90 0.92 1nzcA1 ARG 73 HB3 -0.17 -0.00 0.04 -0.04 1.80 1.63 1nzcA1 ARG 73 HG2 -0.34 0.07 -0.16 -0.04 1.67 1.20 1nzcA1 ARG 73 HG3 -0.79 -0.01 -0.26 -0.04 1.67 0.57 1nzcA1 ARG 73 HD2 -0.05 -0.00 -0.10 -0.04 3.22 3.02 1nzcA1 ARG 73 HD3 -0.08 -0.01 -0.05 -0.04 3.22 3.04 1nzcA1 GLY 74 H -0.16 0.18 0.16 -0.55 8.43 8.06 1nzcA1 GLY 74 HA2 -0.92 0.09 0.38 -0.51 4.01 3.04 1nzcA1 GLY 74 HA3 -0.27 0.09 1.10 -0.51 4.01 4.42 1nzcA1 LEU 75 H -0.08 0.10 0.06 -0.55 8.37 7.90 1nzcA1 LEU 75 HA -0.13 0.07 0.22 -0.75 4.35 3.75 1nzcA1 LEU 75 HB2 0.05 0.38 0.11 -0.04 1.64 2.15 1nzcA1 LEU 75 HB3 0.00 -0.03 -0.15 -0.04 1.64 1.42 1nzcA1 LEU 75 HG 0.19 -0.09 -0.08 -0.04 1.64 1.63 1nzcA1 LEU 75 HD13 0.10 0.02 -0.27 -0.04 0.93 0.74 1nzcA1 LEU 75 HD23 0.05 0.00 -0.32 -0.04 0.89 0.58 1nzcA1 HIS 76 H -0.09 0.50 0.29 -0.55 8.41 8.57 1nzcA1 HIS 76 HA 0.16 0.22 0.91 -0.75 4.63 5.17 1nzcA1 HIS 76 HB2 0.10 0.01 0.14 -0.04 3.26 3.47 1nzcA1 HIS 76 HB3 0.23 0.00 -0.01 -0.04 3.20 3.37 1nzcA1 HIS 76 HD2 0.35 0.12 -0.22 -0.04 6.97 7.17 1nzcA1 HIS 76 HE1 -0.03 -0.10 -0.07 -0.04 7.75 7.51 1nzcA1 ALA 77 H -0.31 0.75 0.24 -0.55 8.40 8.54 1nzcA1 ALA 77 HA -0.16 0.23 0.67 -0.75 4.34 4.33 1nzcA1 ALA 77 HB3 -0.12 -0.02 -0.23 -0.04 1.41 0.99 1nzcA1 GLU 78 H -0.50 0.08 -0.07 -0.55 8.60 7.57 1nzcA1 GLU 78 HA -0.76 0.05 0.43 -0.75 4.29 3.25 1nzcA1 GLU 78 HB2 -2.11 -0.01 -0.05 -0.04 2.09 -0.12 1nzcA1 GLU 78 HB3 -2.73 0.04 -0.01 -0.04 1.99 -0.75 1nzcA1 GLU 78 HG2 -0.55 -0.03 -0.06 -0.04 2.34 1.66 1nzcA1 GLU 78 HG3 -0.62 0.04 -0.04 -0.04 2.34 1.68 1nzcA1 PRO 79 HA -0.19 0.11 0.43 -0.51 4.44 4.28 1nzcA1 PRO 79 HB2 0.03 -0.01 0.21 -0.04 2.28 2.47 1nzcA1 PRO 79 HB3 -0.06 0.20 0.14 -0.04 2.02 2.26 1nzcA1 PRO 79 HG2 0.13 -0.03 0.02 -0.04 2.03 2.11 1nzcA1 PRO 79 HG3 0.10 0.11 0.05 -0.04 2.03 2.24 1nzcA1 PRO 79 HD2 -1.25 0.02 0.05 -0.04 3.68 2.45 1nzcA1 PRO 79 HD3 -0.40 0.13 0.19 -0.04 3.65 3.53 1nzcA1 TRP 80 H -0.47 0.69 -0.18 -0.55 7.97 7.45 1nzcA1 TRP 80 HA -0.06 0.09 0.38 -0.75 4.62 4.27 1nzcA1 TRP 80 HB2 -0.07 -0.14 0.08 -0.04 3.23 3.05 1nzcA1 TRP 80 HB3 -0.09 0.10 -0.07 -0.04 3.23 3.14 1nzcA1 TRP 80 HD1 0.07 0.19 -0.28 -0.04 7.22 7.16 1nzcA1 TRP 80 HE1 0.14 -0.01 -0.13 -0.04 10.20 10.16 1nzcA1 TRP 80 HE3 -0.08 0.15 -0.46 -0.04 7.59 7.16 1nzcA1 TRP 80 HZ2 0.21 -0.01 -0.10 -0.04 7.44 7.50 1nzcA1 TRP 80 HZ3 -0.13 0.07 -0.27 -0.04 7.13 6.76 1nzcA1 TRP 80 HH2 0.09 -0.06 -0.10 -0.04 7.19 7.08 1nzcA1 ASP 81 H 0.16 0.09 0.14 -0.55 8.40 8.24 1nzcA1 ASP 81 HA -0.01 0.26 0.78 -0.75 4.63 4.91 1nzcA1 ASP 81 HB2 0.39 -0.03 0.04 -0.04 2.71 3.07 1nzcA1 ASP 81 HB3 0.01 0.09 0.03 -0.04 2.70 2.79 1nzcA1 LYS 82 H -0.18 0.59 0.31 -0.55 8.42 8.58 1nzcA1 LYS 82 HA 0.35 0.33 1.04 -0.75 4.32 5.29 1nzcA1 LYS 82 HB2 0.07 0.00 0.10 -0.04 1.87 1.99 1nzcA1 LYS 82 HB3 0.20 -0.04 -0.06 -0.04 1.79 1.84 1nzcA1 LYS 82 HG2 0.53 -0.01 -0.17 -0.04 1.46 1.76 1nzcA1 LYS 82 HG3 0.25 0.06 -0.45 -0.04 1.46 1.27 1nzcA1 LYS 82 HD2 0.10 0.06 -0.04 -0.04 1.69 1.77 1nzcA1 LYS 82 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.50 1nzcA1 LYS 82 HE2 0.42 -0.08 -0.11 -0.04 2.99 3.18 1nzcA1 LYS 82 HE3 -0.00 0.08 -0.10 -0.04 2.99 2.93 1nzcA1 TYR 83 H 0.32 0.63 0.35 -0.55 8.29 9.04 1nzcA1 TYR 83 HA 0.12 0.29 1.11 -0.75 4.56 5.32 1nzcA1 TYR 83 HB2 0.15 -0.01 0.03 -0.04 3.06 3.19 1nzcA1 TYR 83 HB3 -0.07 -0.10 0.23 -0.04 2.98 3.00 1nzcA1 TYR 83 HD2 0.15 -0.06 -0.10 -0.04 7.15 7.09 1nzcA1 TYR 83 HE2 -0.15 0.02 -0.20 -0.04 6.85 6.47 1nzcA1 ILE 84 H -0.23 0.77 0.37 -0.55 8.25 8.61 1nzcA1 ILE 84 HA -0.17 0.11 0.72 -0.75 4.18 4.09 1nzcA1 ILE 84 HB -0.01 0.05 0.11 -0.04 1.89 2.01 1nzcA1 ILE 84 HG12 -0.24 -0.02 -0.15 -0.04 1.49 1.03 1nzcA1 ILE 84 HG13 0.00 -0.11 -0.40 -0.04 1.21 0.67 1nzcA1 ILE 84 HG23 -0.36 -0.01 -0.20 -0.04 0.93 0.32 1nzcA1 ILE 84 HD13 0.18 0.02 -0.11 -0.04 0.88 0.93 1nzcA1 SER 85 H -0.34 0.42 0.34 -0.55 8.46 8.33 1nzcA1 SER 85 HA -0.17 0.17 0.55 -0.75 4.49 4.28 1nzcA1 SER 85 HB2 -0.27 0.07 -0.09 -0.04 3.95 3.61 1nzcA1 SER 85 HB3 -0.11 -0.03 -0.03 -0.04 3.93 3.73 1nzcA1 VAL 86 H -0.04 0.41 0.15 -0.55 8.24 8.21 1nzcA1 VAL 86 HA 0.02 0.18 1.04 -0.75 4.13 4.61 1nzcA1 VAL 86 HB 0.05 0.02 -0.30 -0.04 2.12 1.84 1nzcA1 VAL 86 HG13 0.14 0.07 -0.11 -0.04 0.97 1.03 1nzcA1 VAL 86 HG23 0.03 0.02 -0.24 -0.04 0.95 0.71 1nzcA1 ALA 87 H 0.13 0.49 0.25 -0.55 8.40 8.72 1nzcA1 ALA 87 HA 0.21 0.25 0.78 -0.75 4.34 4.82 1nzcA1 ALA 87 HB3 0.11 -0.01 -0.01 -0.04 1.41 1.46 1nzcA1 ASP 88 H 0.25 0.02 0.04 -0.55 8.40 8.16 1nzcA1 ASP 88 HA 0.24 0.30 0.84 -0.75 4.63 5.25 1nzcA1 ASP 88 HB2 0.22 0.02 0.20 -0.04 2.71 3.10 1nzcA1 ASP 88 HB3 0.21 0.07 -0.05 -0.04 2.70 2.89 1nzcA1 GLY 89 H 0.24 0.14 0.15 -0.55 8.43 8.41 1nzcA1 GLY 89 HA2 0.33 0.16 0.58 -0.51 4.01 4.58 1nzcA1 GLY 89 HA3 0.19 0.02 0.39 -0.51 4.01 4.10 1nzcA1 GLY 90 H 0.16 -0.11 -0.37 -0.55 8.43 7.56 1nzcA1 GLY 90 HA2 -0.03 0.08 0.53 -0.51 4.01 4.09 1nzcA1 GLY 90 HA3 0.04 0.06 0.45 -0.51 4.01 4.05 1nzcA1 LYS 91 H -0.00 0.10 0.26 -0.55 8.42 8.22 1nzcA1 LYS 91 HA 0.04 0.33 0.74 -0.75 4.32 4.67 1nzcA1 LYS 91 HB2 0.01 -0.03 -0.14 -0.04 1.87 1.67 1nzcA1 LYS 91 HB3 0.01 0.13 0.09 -0.04 1.79 1.98 1nzcA1 LYS 91 HG2 -0.03 0.11 -0.23 -0.04 1.46 1.27 1nzcA1 LYS 91 HG3 -0.03 -0.14 -0.03 -0.04 1.46 1.22 1nzcA1 LYS 91 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 1nzcA1 LYS 91 HD3 -0.01 0.04 -0.10 -0.04 1.68 1.58 1nzcA1 LYS 91 HE2 -0.06 0.03 -0.05 -0.04 2.99 2.87 1nzcA1 LYS 91 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1nzcA1 VAL 92 H 0.05 0.68 0.36 -0.55 8.24 8.79 1nzcA1 VAL 92 HA 0.09 0.08 1.05 -0.75 4.13 4.60 1nzcA1 VAL 92 HB 0.24 0.06 -0.13 -0.04 2.12 2.25 1nzcA1 VAL 92 HG13 0.01 -0.03 -0.34 -0.04 0.97 0.57 1nzcA1 VAL 92 HG23 0.07 0.02 -0.16 -0.04 0.95 0.85 1nzcA1 LEU 93 H 0.11 0.63 0.31 -0.55 8.37 8.88 1nzcA1 LEU 93 HA 0.01 0.13 0.87 -0.75 4.35 4.60 1nzcA1 LEU 93 HB2 0.03 -0.01 0.09 -0.04 1.64 1.71 1nzcA1 LEU 93 HB3 0.11 -0.10 0.24 -0.04 1.64 1.84 1nzcA1 LEU 93 HG -0.16 0.09 -0.27 -0.04 1.64 1.27 1nzcA1 LEU 93 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.69 1nzcA1 LEU 93 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 1nzcA1 GLY 94 H -0.02 0.64 0.27 -0.55 8.43 8.78 1nzcA1 GLY 94 HA2 -0.24 0.16 0.77 -0.51 4.01 4.19 1nzcA1 GLY 94 HA3 -0.30 0.04 0.35 -0.51 4.01 3.58 1nzcA1 THR 95 H -1.18 0.57 0.32 -0.55 8.28 7.44 1nzcA1 THR 95 HA -0.65 0.23 0.97 -0.75 4.39 4.19 1nzcA1 THR 95 HB -0.45 -0.09 -0.14 -0.04 4.32 3.59 1nzcA1 THR 95 HG23 -0.72 0.01 -0.24 -0.04 1.22 0.23 1nzcA1 TRP 96 H -0.01 0.60 0.34 -0.55 7.97 8.35 1nzcA1 TRP 96 HA -0.01 0.41 1.00 -0.75 4.62 5.26 1nzcA1 TRP 96 HB2 0.06 -0.08 -0.01 -0.04 3.23 3.16 1nzcA1 TRP 96 HB3 0.01 0.03 -0.09 -0.04 3.23 3.14 1nzcA1 TRP 96 HD1 0.01 0.13 -0.18 -0.04 7.22 7.14 1nzcA1 TRP 96 HE1 0.05 -0.04 -0.08 -0.04 10.20 10.09 1nzcA1 TRP 96 HE3 0.08 0.10 -0.35 -0.04 7.59 7.38 1nzcA1 TRP 96 HZ2 0.07 -0.01 -0.10 -0.04 7.44 7.36 1nzcA1 TRP 96 HZ3 -0.11 -0.06 -0.32 -0.04 7.13 6.60 1nzcA1 TRP 96 HH2 0.05 0.04 -0.14 -0.04 7.19 7.10 1nzcA1 VAL 97 H 0.10 0.46 0.16 -0.55 8.24 8.41 1nzcA1 VAL 97 HA 0.00 0.38 0.81 -0.75 4.13 4.57 1nzcA1 VAL 97 HB -0.04 -0.11 0.00 -0.04 2.12 1.93 1nzcA1 VAL 97 HG13 -0.15 0.04 -0.20 -0.04 0.97 0.62 1nzcA1 VAL 97 HG23 -0.07 -0.01 -0.29 -0.04 0.95 0.54 1nzcA1 ASP 98 H -0.04 0.74 0.15 -0.55 8.40 8.70 1nzcA1 ASP 98 HA -0.01 -0.01 0.60 -0.75 4.63 4.46 1nzcA1 ASP 98 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 1nzcA1 ASP 98 HB3 -0.06 0.14 0.27 -0.04 2.70 3.01 1nzcA1 LEU 99 H -0.01 0.51 0.40 -0.55 8.37 8.72 1nzcA1 LEU 99 HA -0.18 0.15 0.90 -0.75 4.35 4.47 1nzcA1 LEU 99 HB2 0.02 0.17 0.09 -0.04 1.64 1.88 1nzcA1 LEU 99 HB3 0.14 -0.03 0.13 -0.04 1.64 1.84 1nzcA1 LEU 99 HG -0.05 0.05 -0.19 -0.04 1.64 1.41 1nzcA1 LEU 99 HD13 0.00 -0.01 -0.25 -0.04 0.93 0.64 1nzcA1 LEU 99 HD23 -0.15 0.02 -0.19 -0.04 0.89 0.52 1nzcA1 ARG 100 H 0.08 0.05 -0.15 -0.55 8.46 7.89 1nzcA1 ARG 100 HA 0.10 0.13 0.72 -0.75 4.34 4.54 1nzcA1 ARG 100 HB2 0.06 -0.08 -0.05 -0.04 1.90 1.79 1nzcA1 ARG 100 HB3 0.05 0.09 -0.04 -0.04 1.80 1.86 1nzcA1 ARG 100 HG2 0.02 0.05 -0.03 -0.04 1.67 1.67 1nzcA1 ARG 100 HG3 0.03 -0.01 -0.10 -0.04 1.67 1.55 1nzcA1 ARG 100 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.09 1nzcA1 ARG 100 HD3 0.01 0.21 -0.07 -0.04 3.22 3.33 1nzcA1 GLU 101 H 0.05 0.56 0.07 -0.55 8.60 8.73 1nzcA1 GLU 101 HA -0.04 0.02 0.42 -0.75 4.29 3.94 1nzcA1 GLU 101 HB2 -0.04 0.07 -0.27 -0.04 2.09 1.81 1nzcA1 GLU 101 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.89 1nzcA1 GLU 101 HG2 -0.02 -0.02 -0.30 -0.04 2.34 1.96 1nzcA1 GLU 101 HG3 -0.06 0.02 -0.04 -0.04 2.34 2.22 1nzcA1 GLY 102 H 0.03 0.24 0.25 -0.55 8.43 8.40 1nzcA1 GLY 102 HA2 0.02 0.02 0.28 -0.51 4.01 3.81 1nzcA1 GLY 102 HA3 0.04 0.15 0.78 -0.51 4.01 4.46 1nzcA1 GLU 103 H 0.03 0.16 0.16 -0.55 8.60 8.40 1nzcA1 GLU 103 HA 0.04 0.10 0.38 -0.75 4.29 4.06 1nzcA1 GLU 103 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1nzcA1 GLU 103 HB3 0.02 -0.03 0.14 -0.04 1.99 2.08 1nzcA1 GLU 103 HG2 0.02 -0.08 0.01 -0.04 2.34 2.25 1nzcA1 GLU 103 HG3 0.01 0.06 -0.09 -0.04 2.34 2.28 1nzcA1 THR 104 H 0.05 0.02 -0.33 -0.55 8.28 7.47 1nzcA1 THR 104 HA 0.03 0.24 0.92 -0.75 4.39 4.82 1nzcA1 THR 104 HB 0.00 0.11 0.24 -0.04 4.32 4.64 1nzcA1 THR 104 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.13 1nzcA1 PHE 105 H 0.18 0.36 -0.24 -0.55 8.34 8.09 1nzcA1 PHE 105 HA 0.01 0.04 0.29 -0.75 4.62 4.20 1nzcA1 PHE 105 HB2 0.00 0.06 0.10 -0.04 3.15 3.27 1nzcA1 PHE 105 HB3 0.00 -0.02 0.12 -0.04 3.06 3.12 1nzcA1 PHE 105 HD2 0.01 -0.03 -0.38 -0.04 7.28 6.83 1nzcA1 PHE 105 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.25 1nzcA1 PHE 105 HZ 0.02 0.11 -0.04 -0.04 7.32 7.37 1nzcA1 GLY 106 H -0.58 0.78 0.37 -0.55 8.43 8.45 1nzcA1 GLY 106 HA2 -0.40 -0.05 0.35 -0.51 4.01 3.40 1nzcA1 GLY 106 HA3 -0.23 0.06 0.58 -0.51 4.01 3.92 1nzcA1 ASN 107 H -0.08 0.55 -0.19 -0.55 8.53 8.27 1nzcA1 ASN 107 HA -0.03 0.01 0.53 -0.75 4.76 4.53 1nzcA1 ASN 107 HB2 -0.02 0.07 0.20 -0.04 2.88 3.09 1nzcA1 ASN 107 HB3 -0.00 -0.04 0.02 -0.04 2.79 2.73 1nzcA1 ASN 107 HD21 0.00 -0.09 0.10 -0.04 7.03 7.01 1nzcA1 ASN 107 HD22 -0.01 0.56 0.27 -0.04 7.74 8.52 1nzcA1 THR 108 H 0.01 0.16 0.25 -0.55 8.28 8.15 1nzcA1 THR 108 HA 0.06 0.29 1.04 -0.75 4.39 5.03 1nzcA1 THR 108 HB -0.04 0.01 0.11 -0.04 4.32 4.36 1nzcA1 THR 108 HG23 -0.07 -0.01 -0.18 -0.04 1.22 0.92 1nzcA1 TYR 109 H 0.21 0.53 0.32 -0.55 8.29 8.80 1nzcA1 TYR 109 HA 0.06 0.09 0.58 -0.75 4.56 4.52 1nzcA1 TYR 109 HB2 0.05 0.01 -0.14 -0.04 3.06 2.93 1nzcA1 TYR 109 HB3 0.23 -0.02 -0.07 -0.04 2.98 3.08 1nzcA1 TYR 109 HD2 -0.06 -0.00 -0.05 -0.04 7.15 7.00 1nzcA1 TYR 109 HE2 -0.03 -0.00 -0.07 -0.04 6.85 6.70 1nzcA1 GLN 110 H -0.45 0.26 0.20 -0.55 8.47 7.94 1nzcA1 GLN 110 HA -0.14 0.23 0.60 -0.75 4.36 4.29 1nzcA1 GLN 110 HB2 -0.23 -0.06 0.04 -0.04 2.15 1.87 1nzcA1 GLN 110 HB3 -0.26 0.06 0.09 -0.04 2.02 1.87 1nzcA1 GLN 110 HG2 -0.39 0.04 0.13 -0.04 2.40 2.14 1nzcA1 GLN 110 HG3 -0.23 -0.06 -0.36 -0.04 2.39 1.71 1nzcA1 GLN 110 HE21 -0.61 0.24 -0.21 -0.04 6.97 6.36 1nzcA1 GLN 110 HE22 -0.69 0.03 -0.15 -0.04 7.69 6.84 1nzcA1 THR 111 H -0.04 0.53 0.23 -0.55 8.28 8.45 1nzcA1 THR 111 HA -0.10 0.05 0.46 -0.75 4.39 4.05 1nzcA1 THR 111 HB -0.30 0.07 -0.25 -0.04 4.32 3.80 1nzcA1 THR 111 HG23 0.28 0.01 -0.27 -0.04 1.22 1.20 1nzcA1 VAL 112 H 0.01 0.15 0.17 -0.55 8.24 8.01 1nzcA1 VAL 112 HA 0.03 0.18 0.87 -0.75 4.13 4.45 1nzcA1 VAL 112 HB 0.02 0.01 0.13 -0.04 2.12 2.23 1nzcA1 VAL 112 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.79 1nzcA1 VAL 112 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 1nzcA1 ILE 113 H 0.07 0.61 0.44 -0.55 8.25 8.81 1nzcA1 ILE 113 HA 0.07 0.20 0.94 -0.75 4.18 4.64 1nzcA1 ILE 113 HB 0.09 -0.14 0.10 -0.04 1.89 1.90 1nzcA1 ILE 113 HG12 0.20 0.09 -0.20 -0.04 1.49 1.54 1nzcA1 ILE 113 HG13 0.21 0.02 -0.26 -0.04 1.21 1.14 1nzcA1 ILE 113 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1nzcA1 ILE 113 HD13 0.35 -0.02 -0.11 -0.04 0.88 1.06 1nzcA1 ASP 114 H 0.04 0.22 0.19 -0.55 8.40 8.30 1nzcA1 ASP 114 HA 0.06 0.20 0.65 -0.75 4.63 4.79 1nzcA1 ASP 114 HB2 0.08 0.04 0.27 -0.04 2.71 3.06 1nzcA1 ASP 114 HB3 0.03 0.01 0.07 -0.04 2.70 2.76 1nzcA1 ALA 115 H 0.15 0.22 0.19 -0.55 8.40 8.42 1nzcA1 ALA 115 HA -0.02 0.20 0.52 -0.75 4.34 4.29 1nzcA1 ALA 115 HB3 -0.14 0.02 0.07 -0.04 1.41 1.32 1nzcA1 SER 116 H -0.09 -0.06 -0.36 -0.55 8.46 7.41 1nzcA1 SER 116 HA -0.40 0.22 0.75 -0.75 4.49 4.31 1nzcA1 SER 116 HB2 -0.41 0.20 0.28 -0.04 3.95 3.97 1nzcA1 SER 116 HB3 -1.00 -0.11 0.15 -0.04 3.93 2.93 1nzcA1 LYS 117 H -0.06 0.45 -0.13 -0.55 8.42 8.13 1nzcA1 LYS 117 HA 0.02 0.39 1.04 -0.75 4.32 5.01 1nzcA1 LYS 117 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.83 1nzcA1 LYS 117 HB3 0.03 -0.21 0.19 -0.04 1.79 1.76 1nzcA1 LYS 117 HG2 0.07 -0.01 -0.09 -0.04 1.46 1.39 1nzcA1 LYS 117 HG3 0.06 0.17 0.15 -0.04 1.46 1.79 1nzcA1 LYS 117 HD2 0.08 0.06 0.05 -0.04 1.69 1.85 1nzcA1 LYS 117 HD3 0.10 -0.07 -0.06 -0.04 1.68 1.61 1nzcA1 LYS 117 HE2 0.04 -0.04 0.03 -0.04 2.99 2.97 1nzcA1 LYS 117 HE3 0.06 -0.08 0.01 -0.04 2.99 2.95 1nzcA1 SER 118 H 0.12 0.49 0.37 -0.55 8.46 8.89 1nzcA1 SER 118 HA -0.09 0.23 0.91 -0.75 4.49 4.79 1nzcA1 SER 118 HB2 -0.65 0.02 0.11 -0.04 3.95 3.39 1nzcA1 SER 118 HB3 -0.12 0.02 -0.04 -0.04 3.93 3.75 1nzcA1 ILE 119 H -0.18 0.49 0.35 -0.55 8.25 8.37 1nzcA1 ILE 119 HA 0.11 0.34 1.16 -0.75 4.18 5.04 1nzcA1 ILE 119 HB 0.02 -0.10 0.05 -0.04 1.89 1.83 1nzcA1 ILE 119 HG12 0.08 -0.09 -0.49 -0.04 1.49 0.96 1nzcA1 ILE 119 HG13 0.22 -0.05 -0.16 -0.04 1.21 1.17 1nzcA1 ILE 119 HG23 -0.60 0.00 -0.22 -0.04 0.93 0.08 1nzcA1 ILE 119 HD13 -0.04 0.03 -0.08 -0.04 0.88 0.75 1nzcA1 PHE 120 H 0.35 0.62 0.36 -0.55 8.34 9.12 1nzcA1 PHE 120 HA 0.19 0.20 1.14 -0.75 4.62 5.39 1nzcA1 PHE 120 HB2 0.43 -0.03 0.10 -0.04 3.15 3.61 1nzcA1 PHE 120 HB3 0.11 -0.05 0.26 -0.04 3.06 3.34 1nzcA1 PHE 120 HD2 -0.06 0.08 -0.06 -0.04 7.28 7.19 1nzcA1 PHE 120 HE2 -0.19 -0.03 -0.11 -0.04 7.38 7.02 1nzcA1 PHE 120 HZ -0.02 -0.09 -0.06 -0.04 7.32 7.11 1nzcA1 VAL 121 H -0.54 0.80 0.34 -0.55 8.24 8.29 1nzcA1 VAL 121 HA -0.30 0.18 0.84 -0.75 4.13 4.10 1nzcA1 VAL 121 HB -0.09 -0.10 0.19 -0.04 2.12 2.08 1nzcA1 VAL 121 HG13 0.02 0.03 -0.16 -0.04 0.97 0.83 1nzcA1 VAL 121 HG23 -0.04 0.00 -0.16 -0.04 0.95 0.71 1nzcA1 PRO 122 HA -0.14 -0.07 0.46 -0.51 4.44 4.17 1nzcA1 PRO 122 HB2 0.01 0.15 -0.11 -0.04 2.28 2.28 1nzcA1 PRO 122 HB3 0.12 -0.02 0.04 -0.04 2.02 2.12 1nzcA1 PRO 122 HG2 -0.02 0.07 -0.05 -0.04 2.03 1.99 1nzcA1 PRO 122 HG3 0.05 0.03 -0.18 -0.04 2.03 1.90 1nzcA1 PRO 122 HD2 -0.13 0.05 0.11 -0.04 3.68 3.67 1nzcA1 PRO 122 HD3 -0.09 0.27 -0.00 -0.04 3.65 3.79 1nzcA1 ARG 123 H -0.01 -0.00 0.06 -0.55 8.46 7.95 1nzcA1 ARG 123 HA -0.09 0.25 0.42 -0.75 4.34 4.16 1nzcA1 ARG 123 HB2 -0.06 0.05 -0.10 -0.04 1.90 1.75 1nzcA1 ARG 123 HB3 0.00 -0.13 -0.30 -0.04 1.80 1.33 1nzcA1 ARG 123 HG2 0.03 -0.07 0.02 -0.04 1.67 1.61 1nzcA1 ARG 123 HG3 0.00 0.04 -0.13 -0.04 1.67 1.55 1nzcA1 ARG 123 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 1nzcA1 ARG 123 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.08 1nzcA1 GLY 124 H -0.11 0.25 0.07 -0.55 8.43 8.10 1nzcA1 GLY 124 HA2 -0.05 0.06 0.21 -0.51 4.01 3.71 1nzcA1 GLY 124 HA3 -0.02 0.13 0.59 -0.51 4.01 4.20 1nzcA1 VAL 125 H -0.04 0.54 -0.12 -0.55 8.24 8.07 1nzcA1 VAL 125 HA 0.01 -0.04 0.92 -0.75 4.13 4.27 1nzcA1 VAL 125 HB -0.01 0.11 0.02 -0.04 2.12 2.20 1nzcA1 VAL 125 HG13 0.11 -0.00 -0.31 -0.04 0.97 0.73 1nzcA1 VAL 125 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.72 1nzcA1 ALA 126 H 0.02 0.61 0.20 -0.55 8.40 8.69 1nzcA1 ALA 126 HA 0.01 0.14 0.07 -0.75 4.34 3.81 1nzcA1 ALA 126 HB3 -0.00 -0.04 -0.17 -0.04 1.41 1.16 1nzcA1 ASN 127 H 0.07 0.49 0.34 -0.55 8.53 8.88 1nzcA1 ASN 127 HA 0.06 0.23 0.89 -0.75 4.76 5.19 1nzcA1 ASN 127 HB2 0.26 0.10 0.04 -0.04 2.88 3.24 1nzcA1 ASN 127 HB3 0.16 -0.02 0.19 -0.04 2.79 3.08 1nzcA1 ASN 127 HD21 0.32 -0.05 -0.16 -0.04 7.03 7.10 1nzcA1 ASN 127 HD22 0.16 -0.05 -0.14 -0.04 7.74 7.67 1nzcA1 GLY 128 H -0.38 0.51 0.42 -0.55 8.43 8.43 1nzcA1 GLY 128 HA2 -0.03 0.14 0.70 -0.51 4.01 4.31 1nzcA1 GLY 128 HA3 0.02 -0.09 0.47 -0.51 4.01 3.90 1nzcA1 PHE 129 H -0.29 0.60 0.39 -0.55 8.34 8.49 1nzcA1 PHE 129 HA 0.05 0.35 0.66 -0.75 4.62 4.92 1nzcA1 PHE 129 HB2 -0.03 -0.05 -0.09 -0.04 3.15 2.95 1nzcA1 PHE 129 HB3 -0.05 0.08 -0.15 -0.04 3.06 2.89 1nzcA1 PHE 129 HD2 -0.26 -0.00 -0.36 -0.04 7.28 6.61 1nzcA1 PHE 129 HE2 -0.48 -0.00 -0.19 -0.04 7.38 6.66 1nzcA1 PHE 129 HZ -0.37 -0.02 -0.16 -0.04 7.32 6.72 1nzcA1 GLN 130 H 0.27 0.49 0.29 -0.55 8.47 8.97 1nzcA1 GLN 130 HA -0.19 0.38 0.88 -0.75 4.36 4.68 1nzcA1 GLN 130 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 1nzcA1 GLN 130 HB3 0.22 -0.10 0.11 -0.04 2.02 2.21 1nzcA1 GLN 130 HG2 0.00 0.04 -0.21 -0.04 2.40 2.19 1nzcA1 GLN 130 HG3 -0.15 0.24 -0.15 -0.04 2.39 2.29 1nzcA1 GLN 130 HE21 -0.09 0.38 0.02 -0.04 6.97 7.23 1nzcA1 GLN 130 HE22 -0.16 0.35 0.01 -0.04 7.69 7.85 1nzcA1 VAL 131 H -0.03 0.65 0.14 -0.55 8.24 8.44 1nzcA1 VAL 131 HA 0.11 0.03 0.48 -0.75 4.13 3.99 1nzcA1 VAL 131 HB -0.01 -0.03 0.04 -0.04 2.12 2.09 1nzcA1 VAL 131 HG13 0.01 0.04 -0.44 -0.04 0.97 0.54 1nzcA1 VAL 131 HG23 0.12 0.02 -0.19 -0.04 0.95 0.87 1nzcA1 LEU 132 H 0.04 0.49 0.46 -0.55 8.37 8.81 1nzcA1 LEU 132 HA 0.00 0.14 0.85 -0.75 4.35 4.58 1nzcA1 LEU 132 HB2 0.01 0.01 -0.06 -0.04 1.64 1.56 1nzcA1 LEU 132 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.58 1nzcA1 LEU 132 HG 0.04 -0.03 -0.08 -0.04 1.64 1.53 1nzcA1 LEU 132 HD13 0.01 0.00 -0.19 -0.04 0.93 0.72 1nzcA1 LEU 132 HD23 0.02 0.01 -0.07 -0.04 0.89 0.82 1nzcA1 SER 133 H -0.02 0.18 0.21 -0.55 8.46 8.28 1nzcA1 SER 133 HA -0.08 0.16 0.68 -0.75 4.49 4.50 1nzcA1 SER 133 HB2 -0.17 -0.03 0.22 -0.04 3.95 3.93 1nzcA1 SER 133 HB3 -0.07 0.06 0.21 -0.04 3.93 4.09 1nzcA1 ASP 134 H -0.21 0.13 0.18 -0.55 8.40 7.95 1nzcA1 ASP 134 HA -0.07 0.09 0.46 -0.75 4.63 4.36 1nzcA1 ASP 134 HB2 -0.46 -0.04 0.16 -0.04 2.71 2.33 1nzcA1 ASP 134 HB3 -0.06 0.02 0.06 -0.04 2.70 2.68 1nzcA1 PHE 135 H -0.65 0.15 0.01 -0.55 8.34 7.31 1nzcA1 PHE 135 HA -0.16 0.25 0.38 -0.75 4.62 4.33 1nzcA1 PHE 135 HB2 -0.66 -0.04 0.11 -0.04 3.15 2.52 1nzcA1 PHE 135 HB3 -0.23 0.09 0.17 -0.04 3.06 3.04 1nzcA1 PHE 135 HD2 0.10 0.03 -0.29 -0.04 7.28 7.08 1nzcA1 PHE 135 HE2 0.12 0.01 -0.06 -0.04 7.38 7.41 1nzcA1 PHE 135 HZ 0.09 0.03 -0.03 -0.04 7.32 7.37 1nzcA1 VAL 136 H -0.19 0.55 0.30 -0.55 8.24 8.35 1nzcA1 VAL 136 HA 0.18 -0.02 0.67 -0.75 4.13 4.21 1nzcA1 VAL 136 HB 0.04 0.00 -0.33 -0.04 2.12 1.79 1nzcA1 VAL 136 HG13 0.06 0.03 -0.25 -0.04 0.97 0.77 1nzcA1 VAL 136 HG23 0.10 0.01 -0.23 -0.04 0.95 0.78 1nzcA1 ALA 137 H 0.25 0.06 0.15 -0.55 8.40 8.32 1nzcA1 ALA 137 HA 0.38 0.34 0.97 -0.75 4.34 5.27 1nzcA1 ALA 137 HB3 0.28 -0.01 0.04 -0.04 1.41 1.67 1nzcA1 TYR 138 H 0.27 0.79 0.30 -0.55 8.29 9.10 1nzcA1 TYR 138 HA -0.03 0.22 0.87 -0.75 4.56 4.87 1nzcA1 TYR 138 HB2 -0.26 -0.06 -0.14 -0.04 3.06 2.56 1nzcA1 TYR 138 HB3 -0.02 -0.06 0.16 -0.04 2.98 3.02 1nzcA1 TYR 138 HD2 -0.27 -0.06 -0.19 -0.04 7.15 6.58 1nzcA1 TYR 138 HE2 -0.39 0.00 -0.17 -0.04 6.85 6.24 1nzcA1 SER 139 H -0.10 0.64 0.28 -0.55 8.46 8.73 1nzcA1 SER 139 HA 0.10 0.30 1.15 -0.75 4.49 5.29 1nzcA1 SER 139 HB2 0.06 -0.09 -0.14 -0.04 3.95 3.74 1nzcA1 SER 139 HB3 0.03 -0.01 -0.04 -0.04 3.93 3.87 1nzcA1 TYR 140 H -0.04 0.64 0.38 -0.55 8.29 8.72 1nzcA1 TYR 140 HA -0.05 0.31 1.03 -0.75 4.56 5.09 1nzcA1 TYR 140 HB2 0.00 0.08 -0.09 -0.04 3.06 3.02 1nzcA1 TYR 140 HB3 -0.21 -0.09 -0.22 -0.04 2.98 2.42 1nzcA1 TYR 140 HD2 0.15 0.04 -0.25 -0.04 7.15 7.05 1nzcA1 TYR 140 HE2 0.25 -0.01 -0.18 -0.04 6.85 6.88 1nzcA1 LEU 141 H 0.22 0.54 0.40 -0.55 8.37 8.99 1nzcA1 LEU 141 HA -0.00 0.28 1.17 -0.75 4.35 5.05 1nzcA1 LEU 141 HB2 0.08 -0.06 0.14 -0.04 1.64 1.76 1nzcA1 LEU 141 HB3 0.10 0.06 0.08 -0.04 1.64 1.83 1nzcA1 LEU 141 HG 0.08 0.01 -0.07 -0.04 1.64 1.63 1nzcA1 LEU 141 HD13 -0.45 -0.01 -0.07 -0.04 0.93 0.36 1nzcA1 LEU 141 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 1nzcA1 VAL 142 H 0.01 0.60 0.44 -0.55 8.24 8.74 1nzcA1 VAL 142 HA 0.27 0.37 0.93 -0.75 4.13 4.94 1nzcA1 VAL 142 HB -0.23 -0.06 0.14 -0.04 2.12 1.93 1nzcA1 VAL 142 HG13 0.35 -0.00 -0.22 -0.04 0.97 1.06 1nzcA1 VAL 142 HG23 -0.34 -0.00 -0.07 -0.04 0.95 0.50 1nzcA1 ASN 143 H -0.14 0.18 0.18 -0.55 8.53 8.20 1nzcA1 ASN 143 HA -0.44 0.31 0.81 -0.75 4.76 4.68 1nzcA1 ASN 143 HB2 -0.58 0.03 0.31 -0.04 2.88 2.60 1nzcA1 ASN 143 HB3 -1.53 0.03 0.03 -0.04 2.79 1.28 1nzcA1 ASN 143 HD21 -0.10 -0.11 0.07 -0.04 7.03 6.84 1nzcA1 ASN 143 HD22 -0.50 0.31 0.23 -0.04 7.74 7.74 1nzcA1 ASP 144 H -0.53 0.21 0.04 -0.55 8.40 7.57 1nzcA1 ASP 144 HA -0.66 0.11 0.11 -0.75 4.63 3.43 1nzcA1 ASP 144 HB2 -0.02 0.09 0.03 -0.04 2.71 2.77 1nzcA1 ASP 144 HB3 0.13 0.00 -0.10 -0.04 2.70 2.69 1nzcA1 TYR 145 H -0.19 0.23 0.03 -0.55 8.29 7.81 1nzcA1 TYR 145 HA -0.34 0.09 0.59 -0.75 4.56 4.14 1nzcA1 TYR 145 HB2 -0.04 0.01 0.09 -0.04 3.06 3.07 1nzcA1 TYR 145 HB3 -0.04 0.08 -0.05 -0.04 2.98 2.92 1nzcA1 TYR 145 HD2 -0.08 0.02 -0.11 -0.04 7.15 6.93 1nzcA1 TYR 145 HE2 -0.06 0.14 -0.14 -0.04 6.85 6.76 1nzcA1 TRP 146 H -0.19 0.14 0.12 -0.55 7.97 7.50 1nzcA1 TRP 146 HA 0.35 0.05 0.43 -0.75 4.62 4.70 1nzcA1 TRP 146 HB2 -0.06 0.04 0.05 -0.04 3.23 3.22 1nzcA1 TRP 146 HB3 0.02 -0.01 0.05 -0.04 3.23 3.25 1nzcA1 TRP 146 HD1 0.69 0.02 -0.08 -0.04 7.22 7.82 1nzcA1 TRP 146 HE1 0.41 0.03 -0.09 -0.04 10.20 10.50 1nzcA1 TRP 146 HE3 0.10 0.03 -0.28 -0.04 7.59 7.40 1nzcA1 TRP 146 HZ2 0.15 0.04 -0.05 -0.04 7.44 7.54 1nzcA1 TRP 146 HZ3 0.08 0.01 -0.04 -0.04 7.13 7.14 1nzcA1 TRP 146 HH2 0.09 0.02 -0.01 -0.04 7.19 7.24 1nzcA1 ALA 147 H -0.10 0.25 0.14 -0.55 8.40 8.14 1nzcA1 ALA 147 HA -0.29 0.13 0.53 -0.75 4.34 3.96 1nzcA1 ALA 147 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 1nzcA1 LEU 148 H -0.73 0.23 0.08 -0.55 8.37 7.41 1nzcA1 LEU 148 HA -0.78 0.09 0.42 -0.75 4.35 3.32 1nzcA1 LEU 148 HB2 -0.12 0.02 0.16 -0.04 1.64 1.66 1nzcA1 LEU 148 HB3 -0.13 0.00 0.08 -0.04 1.64 1.55 1nzcA1 LEU 148 HG 0.19 0.01 0.03 -0.04 1.64 1.84 1nzcA1 LEU 148 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 1nzcA1 LEU 148 HD23 0.14 0.00 0.05 -0.04 0.89 1.04 1nzcA1 GLU 149 H -0.23 0.06 -0.23 -0.55 8.60 7.65 1nzcA1 GLU 149 HA -0.11 0.11 0.32 -0.75 4.29 3.85 1nzcA1 GLU 149 HB2 -0.11 -0.03 0.01 -0.04 2.09 1.92 1nzcA1 GLU 149 HB3 -0.08 0.07 0.02 -0.04 1.99 1.96 1nzcA1 GLU 149 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 1nzcA1 GLU 149 HG3 -0.06 0.04 0.02 -0.04 2.34 2.30 1nzcA1 LEU 150 H -0.33 0.31 -0.45 -0.55 8.37 7.35 1nzcA1 LEU 150 HA -0.24 0.16 0.68 -0.75 4.35 4.20 1nzcA1 LEU 150 HB2 -0.20 -0.01 0.13 -0.04 1.64 1.53 1nzcA1 LEU 150 HB3 -0.42 0.01 0.06 -0.04 1.64 1.25 1nzcA1 LEU 150 HG -0.07 0.04 0.04 -0.04 1.64 1.62 1nzcA1 LEU 150 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.63 1nzcA1 LEU 150 HD23 0.10 0.01 0.00 -0.04 0.89 0.95 1nzcA1 LYS 151 H -0.34 0.37 -0.20 -0.55 8.42 7.69 1nzcA1 LYS 151 HA -0.58 -0.03 0.25 -0.75 4.32 3.20 1nzcA1 LYS 151 HB2 -0.05 0.16 0.19 -0.04 1.87 2.13 1nzcA1 LYS 151 HB3 0.05 0.04 -0.02 -0.04 1.79 1.82 1nzcA1 LYS 151 HG2 0.46 0.04 -0.02 -0.04 1.46 1.90 1nzcA1 LYS 151 HG3 0.65 -0.06 0.02 -0.04 1.46 2.03 1nzcA1 LYS 151 HD2 0.60 -0.07 -0.02 -0.04 1.69 2.16 1nzcA1 LYS 151 HD3 0.23 0.03 0.02 -0.04 1.68 1.92 1nzcA1 LYS 151 HE2 0.06 0.04 -0.06 -0.04 2.99 2.99 1nzcA1 LYS 151 HE3 -0.09 0.03 -0.07 -0.04 2.99 2.81 1nzcA1 PRO 152 HA 0.06 0.10 0.53 -0.51 4.44 4.61 1nzcA1 PRO 152 HB2 -0.05 0.03 -0.10 -0.04 2.28 2.12 1nzcA1 PRO 152 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1nzcA1 PRO 152 HG2 -0.05 0.06 0.02 -0.04 2.03 2.02 1nzcA1 PRO 152 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.99 1nzcA1 PRO 152 HD2 -0.17 0.14 -0.41 -0.04 3.68 3.20 1nzcA1 PRO 152 HD3 -0.10 0.06 -0.04 -0.04 3.65 3.53 1nzcA1 LYS 153 H -0.24 0.43 -0.27 -0.55 8.42 7.79 1nzcA1 LYS 153 HA -0.03 0.06 0.61 -0.75 4.32 4.20 1nzcA1 LYS 153 HB2 -0.10 -0.10 0.11 -0.04 1.87 1.75 1nzcA1 LYS 153 HB3 -0.27 0.23 0.14 -0.04 1.79 1.85 1nzcA1 LYS 153 HG2 0.08 -0.01 -0.05 -0.04 1.46 1.45 1nzcA1 LYS 153 HG3 0.01 -0.01 0.11 -0.04 1.46 1.54 1nzcA1 LYS 153 HD2 0.01 -0.03 0.03 -0.04 1.69 1.67 1nzcA1 LYS 153 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1nzcA1 LYS 153 HE2 0.08 0.03 0.02 -0.04 2.99 3.07 1nzcA1 LYS 153 HE3 0.07 -0.04 0.01 -0.04 2.99 2.98 1nzcA1 TYR 154 H -0.12 0.29 -0.25 -0.55 8.29 7.66 1nzcA1 TYR 154 HA -0.20 0.09 0.61 -0.75 4.56 4.31 1nzcA1 TYR 154 HB2 -0.11 0.13 -0.00 -0.04 3.06 3.03 1nzcA1 TYR 154 HB3 -0.54 -0.09 -0.03 -0.04 2.98 2.28 1nzcA1 TYR 154 HD2 0.14 0.05 -0.14 -0.04 7.15 7.16 1nzcA1 TYR 154 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.73 1nzcA1 ALA 155 H -0.33 0.19 0.02 -0.55 8.40 7.74 1nzcA1 ALA 155 HA -0.12 0.21 0.80 -0.75 4.34 4.47 1nzcA1 ALA 155 HB3 -0.11 0.07 0.04 -0.04 1.41 1.36 1nzcA1 PHE 156 H 0.03 0.35 0.21 -0.55 8.34 8.38 1nzcA1 PHE 156 HA -0.10 0.10 0.88 -0.75 4.62 4.74 1nzcA1 PHE 156 HB2 -0.27 0.01 -0.04 -0.04 3.15 2.80 1nzcA1 PHE 156 HB3 -0.86 0.06 -0.03 -0.04 3.06 2.19 1nzcA1 PHE 156 HD2 0.02 0.09 -0.10 -0.04 7.28 7.24 1nzcA1 PHE 156 HE2 0.15 0.08 -0.09 -0.04 7.38 7.48 1nzcA1 PHE 156 HZ 0.39 -0.08 -0.09 -0.04 7.32 7.50 1nzcA1 VAL 157 H 0.09 0.61 0.21 -0.55 8.24 8.60 1nzcA1 VAL 157 HA 0.15 0.37 0.61 -0.75 4.13 4.50 1nzcA1 VAL 157 HB 0.05 0.04 -0.21 -0.04 2.12 1.95 1nzcA1 VAL 157 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.74 1nzcA1 VAL 157 HG23 0.03 0.02 -0.08 -0.04 0.95 0.87 1nzcA1 ASN 158 H 0.15 0.45 0.05 -0.55 8.53 8.63 1nzcA1 ASN 158 HA 0.20 0.12 0.40 -0.75 4.76 4.72 1nzcA1 ASN 158 HB2 0.30 0.28 -0.33 -0.04 2.88 3.09 1nzcA1 ASN 158 HB3 -0.06 -0.23 -0.02 -0.04 2.79 2.44 1nzcA1 ASN 158 HD21 0.08 0.26 -0.13 -0.04 7.03 7.20 1nzcA1 ASN 158 HD22 0.19 0.56 -0.15 -0.04 7.74 8.30 1nzcA1 TYR 159 H 0.27 0.31 0.24 -0.55 8.29 8.56 1nzcA1 TYR 159 HA 0.20 0.05 0.31 -0.75 4.56 4.37 1nzcA1 TYR 159 HB2 -0.32 -0.05 -0.10 -0.04 3.06 2.55 1nzcA1 TYR 159 HB3 -0.16 0.10 -0.05 -0.04 2.98 2.84 1nzcA1 TYR 159 HD2 -0.42 0.06 -0.13 -0.04 7.15 6.62 1nzcA1 TYR 159 HE2 -0.20 0.05 -0.15 -0.04 6.85 6.50 1nzcA1 ALA 160 H -0.70 0.09 -0.37 -0.55 8.40 6.87 1nzcA1 ALA 160 HA -0.25 0.16 0.53 -0.75 4.34 4.02 1nzcA1 ALA 160 HB3 -0.58 0.01 0.02 -0.04 1.41 0.81 1nzcA1 ASP 161 H -0.37 0.42 -0.38 -0.55 8.40 7.53 1nzcA1 ASP 161 HA -1.19 0.07 0.48 -0.75 4.63 3.24 1nzcA1 ASP 161 HB2 -0.93 -0.00 0.16 -0.04 2.71 1.90 1nzcA1 ASP 161 HB3 -0.35 0.13 0.17 -0.04 2.70 2.62 1nzcA1 PRO 162 HA -0.08 0.18 0.29 -0.51 4.44 4.31 1nzcA1 PRO 162 HB2 -0.03 0.01 0.08 -0.04 2.28 2.30 1nzcA1 PRO 162 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 1nzcA1 PRO 162 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 1nzcA1 PRO 162 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 1nzcA1 PRO 162 HD2 -0.22 -0.04 0.22 -0.04 3.68 3.61 1nzcA1 PRO 162 HD3 -0.17 0.31 0.35 -0.04 3.65 4.09 1nzcA1 SER 163 H -0.13 -0.02 -0.35 -0.55 8.46 7.41 1nzcA1 SER 163 HA -0.03 0.15 0.61 -0.75 4.49 4.46 1nzcA1 SER 163 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 1nzcA1 SER 163 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.89 1nzcA1 LEU 164 H -0.12 0.29 -0.25 -0.55 8.37 7.75 1nzcA1 LEU 164 HA -0.08 0.06 0.58 -0.75 4.35 4.16 1nzcA1 LEU 164 HB2 -0.10 0.14 0.04 -0.04 1.64 1.68 1nzcA1 LEU 164 HB3 -0.10 -0.01 -0.11 -0.04 1.64 1.37 1nzcA1 LEU 164 HG -0.13 -0.15 0.01 -0.04 1.64 1.33 1nzcA1 LEU 164 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.76 1nzcA1 LEU 164 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.70 1nzcA1 ASP 165 H -0.07 0.20 0.06 -0.55 8.40 8.04 1nzcA1 ASP 165 HA -0.07 0.16 0.60 -0.75 4.63 4.57 1nzcA1 ASP 165 HB2 -0.04 0.04 0.10 -0.04 2.71 2.77 1nzcA1 ASP 165 HB3 -0.05 -0.00 0.21 -0.04 2.70 2.82 1nzcA1 ILE 166 H -0.14 0.65 -0.23 -0.55 8.25 7.99 1nzcA1 ILE 166 HA -0.23 0.09 0.46 -0.75 4.18 3.75 1nzcA1 ILE 166 HB -0.63 -0.06 -0.11 -0.04 1.89 1.05 1nzcA1 ILE 166 HG12 -0.19 -0.02 -0.29 -0.04 1.49 0.95 1nzcA1 ILE 166 HG13 -0.34 -0.01 -0.34 -0.04 1.21 0.48 1nzcA1 ILE 166 HG23 -0.24 -0.02 -0.33 -0.04 0.93 0.30 1nzcA1 ILE 166 HD13 -0.34 0.02 -0.19 -0.04 0.88 0.33 1nzcA1 LYS 167 H -0.33 0.23 -0.02 -0.55 8.42 7.74 1nzcA1 LYS 167 HA -0.12 0.15 0.66 -0.75 4.32 4.25 1nzcA1 LYS 167 HB2 -0.09 0.04 -0.12 -0.04 1.87 1.65 1nzcA1 LYS 167 HB3 -0.11 -0.05 0.05 -0.04 1.79 1.64 1nzcA1 LYS 167 HG2 -0.03 -0.05 -0.08 -0.04 1.46 1.25 1nzcA1 LYS 167 HG3 -0.01 0.23 -0.16 -0.04 1.46 1.47 1nzcA1 LYS 167 HD2 -0.02 0.06 0.08 -0.04 1.69 1.77 1nzcA1 LYS 167 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 1nzcA1 LYS 167 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 1nzcA1 LYS 167 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1nzcA1 TRP 168 H 0.08 0.15 -0.04 -0.55 7.97 7.62 1nzcA1 TRP 168 HA -0.06 0.13 0.62 -0.75 4.62 4.56 1nzcA1 TRP 168 HB2 -0.01 -0.03 -0.11 -0.04 3.23 3.04 1nzcA1 TRP 168 HB3 -0.04 -0.08 -0.11 -0.04 3.23 2.96 1nzcA1 TRP 168 HD1 0.01 0.02 -0.11 -0.04 7.22 7.10 1nzcA1 TRP 168 HE1 0.02 0.45 -0.03 -0.04 10.20 10.61 1nzcA1 TRP 168 HE3 -0.11 -0.09 -0.09 -0.04 7.59 7.26 1nzcA1 TRP 168 HZ2 -0.08 -0.01 -0.19 -0.04 7.44 7.13 1nzcA1 TRP 168 HZ3 -0.19 -0.04 -0.35 -0.04 7.13 6.51 1nzcA1 TRP 168 HH2 -0.23 -0.06 -0.26 -0.04 7.19 6.59 1nzcA1 GLU 169 H 0.25 0.11 0.04 -0.55 8.60 8.46 1nzcA1 GLU 169 HA 0.06 0.15 0.41 -0.75 4.29 4.15 1nzcA1 GLU 169 HB2 0.06 0.01 0.04 -0.04 2.09 2.16 1nzcA1 GLU 169 HB3 0.08 -0.03 0.05 -0.04 1.99 2.04 1nzcA1 GLU 169 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1nzcA1 GLU 169 HG3 0.02 0.01 -0.25 -0.04 2.34 2.08 1nzcA1 ASN 170 H 0.09 0.10 -0.22 -0.55 8.53 7.96 1nzcA1 ASN 170 HA 0.04 0.13 0.52 -0.75 4.76 4.70 1nzcA1 ASN 170 HB2 0.01 0.10 -0.22 -0.04 2.88 2.72 1nzcA1 ASN 170 HB3 -0.02 0.05 0.01 -0.04 2.79 2.80 1nzcA1 ASN 170 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 1nzcA1 ASN 170 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 1nzcA1 LEU 171 H 0.07 0.26 -0.06 -0.55 8.37 8.09 1nzcA1 LEU 171 HA 0.01 0.09 0.29 -0.75 4.35 4.00 1nzcA1 LEU 171 HB2 0.17 -0.00 0.02 -0.04 1.64 1.79 1nzcA1 LEU 171 HB3 0.07 -0.00 0.06 -0.04 1.64 1.72 1nzcA1 LEU 171 HG 0.11 0.06 -0.03 -0.04 1.64 1.73 1nzcA1 LEU 171 HD13 0.01 0.01 -0.19 -0.04 0.93 0.73 1nzcA1 LEU 171 HD23 0.13 -0.00 -0.05 -0.04 0.89 0.92 1nzcA1 GLU 172 H 0.02 0.02 -0.16 -0.55 8.60 7.93 1nzcA1 GLU 172 HA 0.01 0.15 0.16 -0.75 4.29 3.85 1nzcA1 GLU 172 HB2 0.00 -0.03 0.03 -0.04 2.09 2.06 1nzcA1 GLU 172 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 1nzcA1 GLU 172 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1nzcA1 GLU 172 HG3 0.02 0.03 -0.04 -0.04 2.34 2.30 1nzcA1 GLU 173 H -0.01 -0.03 -0.28 -0.55 8.60 7.73 1nzcA1 GLU 173 HA -0.03 0.23 0.74 -0.75 4.29 4.48 1nzcA1 GLU 173 HB2 -0.02 -0.03 -0.01 -0.04 2.09 1.98 1nzcA1 GLU 173 HB3 -0.03 0.02 0.12 -0.04 1.99 2.06 1nzcA1 GLU 173 HG2 -0.02 0.05 -0.05 -0.04 2.34 2.29 1nzcA1 GLU 173 HG3 -0.01 -0.11 -0.19 -0.04 2.34 1.99 1nzcA1 ALA 174 H -0.06 0.20 -0.54 -0.55 8.40 7.45 1nzcA1 ALA 174 HA -0.17 0.20 0.54 -0.75 4.34 4.15 1nzcA1 ALA 174 HB3 -0.29 -0.00 0.05 -0.04 1.41 1.14 1nzcA1 GLU 175 H -0.19 0.46 0.15 -0.55 8.60 8.48 1nzcA1 GLU 175 HA -0.12 0.13 0.81 -0.75 4.29 4.35 1nzcA1 GLU 175 HB2 -0.09 0.11 -0.00 -0.04 2.09 2.06 1nzcA1 GLU 175 HB3 -0.13 -0.10 0.11 -0.04 1.99 1.83 1nzcA1 GLU 175 HG2 -0.07 -0.04 -0.01 -0.04 2.34 2.17 1nzcA1 GLU 175 HG3 -0.10 -0.02 -0.17 -0.04 2.34 2.01 1nzcA1 VAL 176 H -0.14 0.25 0.14 -0.55 8.24 7.94 1nzcA1 VAL 176 HA -0.26 0.22 0.96 -0.75 4.13 4.30 1nzcA1 VAL 176 HB -0.31 -0.07 0.05 -0.04 2.12 1.75 1nzcA1 VAL 176 HG13 -0.72 0.06 -0.31 -0.04 0.97 -0.04 1nzcA1 VAL 176 HG23 -0.10 0.03 -0.13 -0.04 0.95 0.71 1nzcA1 SER 177 H -0.16 0.13 0.22 -0.55 8.46 8.10 1nzcA1 SER 177 HA -0.07 0.18 0.76 -0.75 4.49 4.61 1nzcA1 SER 177 HB2 -0.05 -0.03 0.17 -0.04 3.95 3.99 1nzcA1 SER 177 HB3 -0.07 0.11 0.17 -0.04 3.93 4.10 1nzcA1 GLU 178 H -0.05 0.18 0.18 -0.55 8.60 8.36 1nzcA1 GLU 178 HA -0.05 0.15 0.43 -0.75 4.29 4.06 1nzcA1 GLU 178 HB2 -0.03 -0.01 0.18 -0.04 2.09 2.18 1nzcA1 GLU 178 HB3 -0.04 0.03 -0.02 -0.04 1.99 1.92 1nzcA1 GLU 178 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 1nzcA1 GLU 178 HG3 -0.03 0.02 0.05 -0.04 2.34 2.35 1nzcA1 ALA 179 H -0.08 0.03 -0.15 -0.55 8.40 7.65 1nzcA1 ALA 179 HA -0.20 0.14 0.37 -0.75 4.34 3.90 1nzcA1 ALA 179 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 1nzcA1 ASP 180 H -0.14 0.00 -0.22 -0.55 8.40 7.49 1nzcA1 ASP 180 HA -0.22 0.13 0.36 -0.75 4.63 4.14 1nzcA1 ASP 180 HB2 -0.13 -0.04 0.16 -0.04 2.71 2.66 1nzcA1 ASP 180 HB3 -0.06 0.09 0.11 -0.04 2.70 2.80 1nzcA1 GLU 181 H -0.07 0.33 -0.33 -0.55 8.60 7.99 1nzcA1 GLU 181 HA 0.15 0.02 0.53 -0.75 4.29 4.23 1nzcA1 GLU 181 HB2 -0.03 0.13 0.09 -0.04 2.09 2.24 1nzcA1 GLU 181 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 1nzcA1 GLU 181 HG2 0.08 -0.02 -0.02 -0.04 2.34 2.34 1nzcA1 GLU 181 HG3 -0.01 0.13 -0.08 -0.04 2.34 2.34 1nzcA1 ASN 182 H -0.18 0.36 -0.39 -0.55 8.53 7.78 1nzcA1 ASN 182 HA -0.01 0.19 0.78 -0.75 4.76 4.96 1nzcA1 ASN 182 HB2 -0.09 0.03 0.05 -0.04 2.88 2.82 1nzcA1 ASN 182 HB3 -0.03 -0.05 0.10 -0.04 2.79 2.77 1nzcA1 ASN 182 HD21 -0.03 -0.09 -0.06 -0.04 7.03 6.80 1nzcA1 ASN 182 HD22 -0.06 0.40 0.03 -0.04 7.74 8.07 1nzcA1 HIS 183 H -0.14 0.13 -0.16 -0.55 8.41 7.70 1nzcA1 HIS 183 HA 0.07 0.07 0.43 -0.75 4.63 4.45 1nzcA1 HIS 183 HB2 0.11 -0.03 -0.19 -0.04 3.26 3.11 1nzcA1 HIS 183 HB3 0.17 0.04 -0.33 -0.04 3.20 3.04 1nzcA1 HIS 183 HD2 -0.08 0.06 -0.09 -0.04 6.97 6.81 1nzcA1 HIS 183 HE1 -0.12 -0.14 -0.21 -0.04 7.75 7.24 1nzcA1 PRO 184 HA 0.15 0.03 0.45 -0.51 4.44 4.56 1nzcA1 PRO 184 HB2 0.15 0.11 -0.10 -0.04 2.28 2.39 1nzcA1 PRO 184 HB3 0.11 0.01 0.09 -0.04 2.02 2.19 1nzcA1 PRO 184 HG2 0.17 0.19 0.04 -0.04 2.03 2.39 1nzcA1 PRO 184 HG3 0.15 0.06 0.06 -0.04 2.03 2.26 1nzcA1 PRO 184 HD2 0.28 0.03 0.05 -0.04 3.68 4.01 1nzcA1 PRO 184 HD3 0.22 0.15 0.17 -0.04 3.65 4.15 1nzcA1 PHE 185 H 0.28 0.11 0.16 -0.55 8.34 8.33 1nzcA1 PHE 185 HA 0.04 0.08 0.67 -0.75 4.62 4.65 1nzcA1 PHE 185 HB2 0.03 0.02 0.11 -0.04 3.15 3.27 1nzcA1 PHE 185 HB3 0.03 -0.10 0.08 -0.04 3.06 3.03 1nzcA1 PHE 185 HD2 0.01 0.00 -0.04 -0.04 7.28 7.21 1nzcA1 PHE 185 HE2 -0.04 0.05 -0.03 -0.04 7.38 7.32 1nzcA1 PHE 185 HZ -0.05 0.06 -0.06 -0.04 7.32 7.23 1nzcA1 LEU 186 H 0.06 0.13 0.14 -0.55 8.37 8.16 1nzcA1 LEU 186 HA 0.13 0.15 0.25 -0.75 4.35 4.12 1nzcA1 LEU 186 HB2 -0.01 0.02 0.09 -0.04 1.64 1.69 1nzcA1 LEU 186 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 1nzcA1 LEU 186 HG 0.24 0.04 -0.14 -0.04 1.64 1.74 1nzcA1 LEU 186 HD13 -0.24 0.01 -0.03 -0.04 0.93 0.63 1nzcA1 LEU 186 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 1nzcA1 LYS 187 H 0.16 0.00 -0.21 -0.55 8.42 7.82 1nzcA1 LYS 187 HA 0.12 0.14 0.32 -0.75 4.32 4.15 1nzcA1 LYS 187 HB2 0.08 0.04 0.08 -0.04 1.87 2.03 1nzcA1 LYS 187 HB3 0.11 -0.04 0.06 -0.04 1.79 1.88 1nzcA1 LYS 187 HG2 0.15 -0.11 -0.07 -0.04 1.46 1.39 1nzcA1 LYS 187 HG3 0.08 0.08 -0.30 -0.04 1.46 1.28 1nzcA1 LYS 187 HD2 0.05 0.02 -0.03 -0.04 1.69 1.70 1nzcA1 LYS 187 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.70 1nzcA1 LYS 187 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1nzcA1 LYS 187 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1nzcA1 ASP 188 H 0.14 0.38 -0.49 -0.55 8.40 7.88 1nzcA1 ASP 188 HA 0.06 0.15 0.76 -0.75 4.63 4.85 1nzcA1 ASP 188 HB2 0.10 0.04 0.06 -0.04 2.71 2.87 1nzcA1 ASP 188 HB3 0.06 -0.00 0.15 -0.04 2.70 2.87 1nzcA1 VAL 189 H 0.14 0.47 -0.24 -0.55 8.24 8.06 1nzcA1 VAL 189 HA 0.10 0.08 0.70 -0.75 4.13 4.25 1nzcA1 VAL 189 HB 0.25 0.09 0.12 -0.04 2.12 2.54 1nzcA1 VAL 189 HG13 0.16 -0.03 -0.26 -0.04 0.97 0.80 1nzcA1 VAL 189 HG23 0.13 0.01 -0.11 -0.04 0.95 0.94 1nzcA1 LYS 190 H 0.05 0.14 0.12 -0.55 8.42 8.18 1nzcA1 LYS 190 HA -0.04 0.10 0.57 -0.75 4.32 4.20 1nzcA1 LYS 190 HB2 0.01 -0.00 0.11 -0.04 1.87 1.94 1nzcA1 LYS 190 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 1nzcA1 LYS 190 HG2 -0.04 0.11 -0.04 -0.04 1.46 1.46 1nzcA1 LYS 190 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1nzcA1 LYS 190 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1nzcA1 LYS 190 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1nzcA1 LYS 190 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1nzcA1 LYS 190 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 1nzcA1 PRO 191 HA 0.07 0.20 0.38 -0.51 4.44 4.59 1nzcA1 PRO 191 HB2 -0.21 -0.11 -0.01 -0.04 2.28 1.92 1nzcA1 PRO 191 HB3 -0.44 0.02 -0.11 -0.04 2.02 1.45 1nzcA1 PRO 191 HG2 -0.49 -0.04 0.06 -0.04 2.03 1.52 1nzcA1 PRO 191 HG3 -1.30 0.11 0.04 -0.04 2.03 0.84 1nzcA1 PRO 191 HD2 -0.17 -0.01 0.20 -0.04 3.68 3.66 1nzcA1 PRO 191 HD3 -0.21 0.35 0.33 -0.04 3.65 4.08 1nzcA1 LEU 192 H 0.10 0.69 0.38 -0.55 8.37 8.99 1nzcA1 LEU 192 HA 0.01 0.07 0.48 -0.75 4.35 4.15 1nzcA1 LEU 192 HB2 0.04 -0.05 0.10 -0.04 1.64 1.68 1nzcA1 LEU 192 HB3 0.00 0.02 -0.08 -0.04 1.64 1.55 1nzcA1 LEU 192 HG 0.04 0.11 0.09 -0.04 1.64 1.84 1nzcA1 LEU 192 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1nzcA1 LEU 192 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 1nzcA1 ARG 193 H -0.00 0.16 0.21 -0.55 8.46 8.28 1nzcA1 ARG 193 HA 0.00 0.14 0.57 -0.75 4.34 4.29 1nzcA1 ARG 193 HB2 -0.00 -0.05 0.06 -0.04 1.90 1.86 1nzcA1 ARG 193 HB3 -0.00 -0.07 0.12 -0.04 1.80 1.81 1nzcA1 ARG 193 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.59 1nzcA1 ARG 193 HG3 -0.02 0.19 0.10 -0.04 1.67 1.89 1nzcA1 ARG 193 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1nzcA1 ARG 193 HD3 -0.02 0.07 0.01 -0.04 3.22 3.25 1nzcA1 LYS 194 H 0.00 0.16 0.16 -0.55 8.42 8.19 1nzcA1 LYS 194 HA 0.01 0.12 0.32 -0.75 4.32 4.02 1nzcA1 LYS 194 HB2 0.01 -0.05 0.12 -0.04 1.87 1.91 1nzcA1 LYS 194 HB3 0.01 0.05 0.06 -0.04 1.79 1.88 1nzcA1 LYS 194 HG2 0.01 -0.02 0.14 -0.04 1.46 1.54 1nzcA1 LYS 194 HG3 0.01 0.00 0.07 -0.04 1.46 1.49 1nzcA1 LYS 194 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1nzcA1 LYS 194 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 1nzcA1 LYS 194 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1nzcA1 LYS 194 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 1nzcA1 GLU 195 H 0.00 0.00 -0.26 -0.55 8.60 7.80 1nzcA1 GLU 195 HA 0.01 0.18 0.40 -0.75 4.29 4.12 1nzcA1 GLU 195 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1nzcA1 GLU 195 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 1nzcA1 GLU 195 HG2 0.00 0.01 -0.16 -0.04 2.34 2.16 1nzcA1 GLU 195 HG3 0.00 0.03 -0.06 -0.04 2.34 2.27 1nzcA1 ASP 196 H 0.01 0.34 -0.41 -0.55 8.40 7.79 1nzcA1 ASP 196 HA 0.01 0.13 0.75 -0.75 4.63 4.77 1nzcA1 ASP 196 HB2 0.00 0.05 0.02 -0.04 2.71 2.74 1nzcA1 ASP 196 HB3 0.00 0.04 0.15 -0.04 2.70 2.85 1nzcA1 LEU 197 H 0.01 0.41 -0.46 -0.55 8.37 7.78 1nzcA1 LEU 197 HA 0.00 0.18 0.59 -0.75 4.35 4.37 1nzcA1 LEU 197 HB2 0.01 0.07 -0.07 -0.04 1.64 1.60 1nzcA1 LEU 197 HB3 0.00 -0.04 -0.09 -0.04 1.64 1.46 1nzcA1 LEU 197 HG -0.01 -0.06 -0.66 -0.04 1.64 0.88 1nzcA1 LEU 197 HD13 -0.00 0.02 -0.28 -0.04 0.93 0.63 1nzcA1 LEU 197 HD23 -0.05 0.03 -0.15 -0.04 0.89 0.67