============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 19 0.900 21.341 -0.469 14.103 -99.200 -91.000 TYR 20 0.840 26.511 2.038 8.231 -99.200 -91.000 HIS 30 0.900 17.665 5.468 12.162 -99.200 -91.000 TYR 33 0.840 24.874 4.518 12.623 -99.200 -91.000 TRP 34 1.040 24.087 8.558 15.252 -99.200 -91.000 TRP6 34 1.020 26.250 9.062 14.477 -99.200 -91.000 HIS 36 0.900 25.566 -1.016 19.329 -99.200 -91.000 TYR 44 0.840 38.720 1.940 15.587 -99.200 -91.000 TYR 45 0.840 41.439 8.727 23.743 -99.200 -91.000 PHE 52 1.000 48.042 -3.235 21.363 -99.200 -91.000 HIS 54 0.900 47.125 -4.576 13.586 -99.200 -91.000 HIS 57 0.900 46.437 -7.631 10.742 -99.200 -91.000 TYR 84 0.840 11.995 6.492 21.468 -99.200 -91.000 TYR 88 0.840 8.595 17.813 16.711 -99.200 -91.000 TRP 93 1.040 12.482 10.759 13.209 -99.200 -91.000 TRP6 93 1.020 13.517 12.858 13.032 -99.200 -91.000 TYR 103 0.840 24.126 17.421 15.019 -99.200 -91.000 HIS 114 0.900 10.968 15.746 5.088 -99.200 -91.000 TYR 116 0.840 13.860 23.680 -0.239 -99.200 -91.000 PHE 122 1.000 26.541 34.638 -5.522 -99.200 -91.000 HIS 131 0.900 23.638 24.257 -7.764 -99.200 -91.000 TYR 132 0.840 24.335 29.149 -1.186 -99.200 -91.000 TRP 135 1.040 18.603 21.934 5.857 -99.200 -91.000 TRP6 135 1.020 19.315 19.757 5.302 -99.200 -91.000 HIS 137 0.900 9.174 19.362 8.136 -99.200 -91.000 TYR 139 0.840 12.735 17.675 13.272 -99.200 -91.000 TYR 155 0.840 19.051 40.161 -3.300 -99.200 -91.000 TYR 156 0.840 18.348 41.281 2.304 -99.200 -91.000 TYR 159 0.840 14.205 33.979 6.820 -99.200 -91.000 TYR 160 0.840 17.249 28.596 12.848 -99.200 -91.000 HIS 162 0.900 13.910 27.997 18.753 -99.200 -91.000 TYR 168 0.840 18.790 36.225 7.191 -99.200 -91.000 PHE 169 1.000 19.743 27.820 7.264 -99.200 -91.000 PHE 172 1.000 21.349 33.181 -0.608 -99.200 -91.000 TYR 179 0.840 32.548 31.679 -4.849 -99.200 -91.000 TRP 185 1.040 22.070 37.628 -4.215 -99.200 -91.000 TRP6 185 1.020 23.555 38.923 -2.894 -99.200 -91.000 HIS 188 0.900 16.991 31.191 -10.464 -99.200 -91.000 PHE 201 1.000 21.709 54.284 -6.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnuA1 SER 0 HA -0.01 0.05 0.21 -0.75 4.49 3.99 2nnuA1 SER 0 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 2nnuA1 SER 0 HB3 -0.01 0.12 0.09 -0.04 3.93 4.09 2nnuA1 MET 1 H -0.10 0.21 0.12 -0.55 8.47 8.16 2nnuA1 MET 1 HA -0.37 0.12 0.55 -0.75 4.52 4.06 2nnuA1 MET 1 HB2 -0.77 0.11 0.16 -0.04 2.15 1.61 2nnuA1 MET 1 HB3 -0.23 -0.04 0.14 -0.04 2.03 1.86 2nnuA1 MET 1 HG2 -0.38 -0.08 -0.13 -0.04 2.63 2.00 2nnuA1 MET 1 HG3 -1.05 0.07 0.07 -0.04 2.56 1.61 2nnuA1 MET 1 HE3 -0.09 -0.01 -0.06 -0.04 2.10 1.90 2nnuA1 GLU 2 H -0.10 0.12 -0.14 -0.55 8.60 7.95 2nnuA1 GLU 2 HA -0.09 0.06 0.37 -0.75 4.29 3.87 2nnuA1 GLU 2 HB2 -0.05 0.01 0.04 -0.04 2.09 2.06 2nnuA1 GLU 2 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.94 2nnuA1 GLU 2 HG2 -0.05 -0.00 0.03 -0.04 2.34 2.27 2nnuA1 GLU 2 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.31 2nnuA1 THR 3 H -0.07 0.20 -0.30 -0.55 8.28 7.56 2nnuA1 THR 3 HA -0.05 0.04 0.51 -0.75 4.39 4.14 2nnuA1 THR 3 HB -0.05 0.28 0.13 -0.04 4.32 4.64 2nnuA1 THR 3 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 2nnuA1 LEU 4 H -0.10 0.52 -0.10 -0.55 8.37 8.15 2nnuA1 LEU 4 HA -0.09 0.02 0.45 -0.75 4.35 3.98 2nnuA1 LEU 4 HB2 -0.18 0.08 0.18 -0.04 1.64 1.68 2nnuA1 LEU 4 HB3 -0.15 -0.04 -0.00 -0.04 1.64 1.41 2nnuA1 LEU 4 HG -0.08 0.18 0.04 -0.04 1.64 1.73 2nnuA1 LEU 4 HD13 -0.08 0.00 -0.07 -0.04 0.93 0.74 2nnuA1 LEU 4 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 2nnuA1 CYS 5 H -0.13 0.57 -0.18 -0.55 8.50 8.22 2nnuA1 CYS 5 HA -0.11 0.01 0.40 -0.75 4.58 4.12 2nnuA1 CYS 5 HB2 -0.09 0.12 0.15 -0.04 2.97 3.11 2nnuA1 CYS 5 HB3 -0.07 -0.03 -0.01 -0.04 2.97 2.82 2nnuA1 GLN 6 H -0.07 0.49 -0.15 -0.55 8.47 8.19 2nnuA1 GLN 6 HA -0.04 0.01 0.37 -0.75 4.36 3.95 2nnuA1 GLN 6 HB2 -0.04 0.13 0.19 -0.04 2.15 2.38 2nnuA1 GLN 6 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.91 2nnuA1 GLN 6 HG2 -0.03 -0.04 0.05 -0.04 2.40 2.33 2nnuA1 GLN 6 HG3 -0.04 0.07 0.11 -0.04 2.39 2.49 2nnuA1 GLN 6 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2nnuA1 GLN 6 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.61 2nnuA1 ARG 7 H -0.06 0.53 -0.16 -0.55 8.46 8.21 2nnuA1 ARG 7 HA -0.03 0.02 0.45 -0.75 4.34 4.01 2nnuA1 ARG 7 HB2 -0.06 0.09 0.14 -0.04 1.90 2.02 2nnuA1 ARG 7 HB3 -0.04 -0.05 0.01 -0.04 1.80 1.68 2nnuA1 ARG 7 HG2 -0.03 -0.06 0.01 -0.04 1.67 1.55 2nnuA1 ARG 7 HG3 -0.04 0.23 0.05 -0.04 1.67 1.86 2nnuA1 ARG 7 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2nnuA1 ARG 7 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 2nnuA1 LEU 8 H -0.09 0.66 -0.11 -0.55 8.37 8.28 2nnuA1 LEU 8 HA -0.09 -0.02 0.44 -0.75 4.35 3.91 2nnuA1 LEU 8 HB2 -0.20 0.06 0.12 -0.04 1.64 1.58 2nnuA1 LEU 8 HB3 -0.12 0.09 0.13 -0.04 1.64 1.70 2nnuA1 LEU 8 HG -0.10 -0.03 -0.13 -0.04 1.64 1.34 2nnuA1 LEU 8 HD13 -0.25 -0.02 0.05 -0.04 0.93 0.67 2nnuA1 LEU 8 HD23 -0.32 -0.00 -0.07 -0.04 0.89 0.46 2nnuA1 ASN 9 H -0.05 0.57 -0.19 -0.55 8.53 8.31 2nnuA1 ASN 9 HA -0.02 0.00 0.41 -0.75 4.76 4.39 2nnuA1 ASN 9 HB2 -0.03 0.17 0.17 -0.04 2.88 3.14 2nnuA1 ASN 9 HB3 -0.02 -0.05 -0.05 -0.04 2.79 2.62 2nnuA1 ASN 9 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.85 2nnuA1 ASN 9 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.66 2nnuA1 VAL 10 H -0.03 0.48 -0.10 -0.55 8.24 8.04 2nnuA1 VAL 10 HA -0.03 0.02 0.44 -0.75 4.13 3.80 2nnuA1 VAL 10 HB -0.01 0.09 0.18 -0.04 2.12 2.34 2nnuA1 VAL 10 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.88 2nnuA1 VAL 10 HG23 -0.02 0.03 0.06 -0.04 0.95 0.98 2nnuA1 CYS 11 H -0.01 0.58 -0.14 -0.55 8.50 8.39 2nnuA1 CYS 11 HA 0.10 -0.03 0.33 -0.75 4.58 4.23 2nnuA1 CYS 11 HB2 0.01 0.18 0.14 -0.04 2.97 3.26 2nnuA1 CYS 11 HB3 -0.02 0.07 0.18 -0.04 2.97 3.17 2nnuA1 GLN 12 H -0.02 0.78 0.00 -0.55 8.47 8.68 2nnuA1 GLN 12 HA -0.02 -0.03 0.54 -0.75 4.36 4.10 2nnuA1 GLN 12 HB2 -0.01 0.12 0.14 -0.04 2.15 2.36 2nnuA1 GLN 12 HB3 0.02 -0.06 0.04 -0.04 2.02 1.98 2nnuA1 GLN 12 HG2 0.04 -0.07 0.04 -0.04 2.40 2.37 2nnuA1 GLN 12 HG3 -0.01 0.10 0.10 -0.04 2.39 2.54 2nnuA1 GLN 12 HE21 0.17 0.01 -0.02 -0.04 6.97 7.09 2nnuA1 GLN 12 HE22 0.16 -0.03 -0.01 -0.04 7.69 7.77 2nnuA1 ASP 13 H -0.04 0.65 -0.14 -0.55 8.40 8.33 2nnuA1 ASP 13 HA -0.04 -0.02 0.52 -0.75 4.63 4.35 2nnuA1 ASP 13 HB2 -0.05 0.18 0.26 -0.04 2.71 3.07 2nnuA1 ASP 13 HB3 -0.06 -0.07 0.02 -0.04 2.70 2.55 2nnuA1 LYS 14 H -0.13 0.60 -0.09 -0.55 8.42 8.24 2nnuA1 LYS 14 HA -0.25 0.00 0.40 -0.75 4.32 3.72 2nnuA1 LYS 14 HB2 -0.31 0.14 0.16 -0.04 1.87 1.83 2nnuA1 LYS 14 HB3 -0.62 0.01 -0.02 -0.04 1.79 1.12 2nnuA1 LYS 14 HG2 -0.25 -0.02 0.03 -0.04 1.46 1.18 2nnuA1 LYS 14 HG3 -0.40 -0.00 0.00 -0.04 1.46 1.02 2nnuA1 LYS 14 HD2 -0.43 0.01 -0.07 -0.04 1.69 1.16 2nnuA1 LYS 14 HD3 -0.59 -0.06 0.04 -0.04 1.68 1.03 2nnuA1 LYS 14 HE2 -0.26 -0.03 -0.01 -0.04 2.99 2.65 2nnuA1 LYS 14 HE3 -0.17 0.01 -0.01 -0.04 2.99 2.78 2nnuA1 ILE 15 H -0.15 0.52 -0.10 -0.55 8.25 7.97 2nnuA1 ILE 15 HA -0.09 -0.01 0.47 -0.75 4.18 3.79 2nnuA1 ILE 15 HB -0.11 0.11 0.20 -0.04 1.89 2.04 2nnuA1 ILE 15 HG12 -0.36 -0.03 0.03 -0.04 1.49 1.09 2nnuA1 ILE 15 HG13 -0.14 0.08 0.07 -0.04 1.21 1.18 2nnuA1 ILE 15 HG23 -0.33 -0.02 -0.07 -0.04 0.93 0.47 2nnuA1 ILE 15 HD13 -0.11 -0.01 -0.20 -0.04 0.88 0.52 2nnuA1 LEU 16 H -0.08 0.67 -0.09 -0.55 8.37 8.33 2nnuA1 LEU 16 HA 0.13 -0.03 0.42 -0.75 4.35 4.12 2nnuA1 LEU 16 HB2 0.06 0.02 0.14 -0.04 1.64 1.81 2nnuA1 LEU 16 HB3 -0.01 0.12 0.20 -0.04 1.64 1.91 2nnuA1 LEU 16 HG 0.04 -0.01 -0.17 -0.04 1.64 1.45 2nnuA1 LEU 16 HD13 0.13 -0.02 0.04 -0.04 0.93 1.04 2nnuA1 LEU 16 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 2nnuA1 THR 17 H -0.11 0.60 -0.12 -0.55 8.28 8.11 2nnuA1 THR 17 HA -0.06 -0.01 0.52 -0.75 4.39 4.09 2nnuA1 THR 17 HB -0.27 0.16 0.19 -0.04 4.32 4.35 2nnuA1 THR 17 HG23 -0.16 -0.03 -0.06 -0.04 1.22 0.93 2nnuA1 HIS 18 H -0.22 0.56 -0.09 -0.55 8.41 8.12 2nnuA1 HIS 18 HA -0.04 -0.03 0.57 -0.75 4.63 4.37 2nnuA1 HIS 18 HB2 -0.13 0.17 0.22 -0.04 3.26 3.48 2nnuA1 HIS 18 HB3 -0.11 -0.09 0.01 -0.04 3.20 2.96 2nnuA1 HIS 18 HD2 -0.12 -0.01 -0.10 -0.04 6.97 6.69 2nnuA1 HIS 18 HE1 -0.05 -0.07 0.05 -0.04 7.75 7.63 2nnuA1 TYR 19 H -0.07 0.55 -0.08 -0.55 8.29 8.13 2nnuA1 TYR 19 HA -0.04 -0.06 0.45 -0.75 4.56 4.16 2nnuA1 TYR 19 HB2 0.02 0.19 0.21 -0.04 3.06 3.44 2nnuA1 TYR 19 HB3 -0.00 -0.04 0.01 -0.04 2.98 2.90 2nnuA1 TYR 19 HD2 -0.04 -0.03 -0.00 -0.04 7.15 7.04 2nnuA1 TYR 19 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.70 2nnuA1 GLU 20 H 0.10 0.54 -0.11 -0.55 8.60 8.59 2nnuA1 GLU 20 HA 0.06 0.03 0.48 -0.75 4.29 4.11 2nnuA1 GLU 20 HB2 0.02 0.07 0.17 -0.04 2.09 2.32 2nnuA1 GLU 20 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 2nnuA1 GLU 20 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 2nnuA1 GLU 20 HG3 0.07 0.04 0.04 -0.04 2.34 2.45 2nnuA1 ASN 21 H 0.04 0.49 -0.12 -0.55 8.53 8.39 2nnuA1 ASN 21 HA 0.02 0.05 0.44 -0.75 4.76 4.52 2nnuA1 ASN 21 HB2 0.06 0.02 0.14 -0.04 2.88 3.06 2nnuA1 ASN 21 HB3 0.03 -0.11 0.00 -0.04 2.79 2.67 2nnuA1 ASN 21 HD21 -0.08 -0.06 -0.05 -0.04 7.03 6.80 2nnuA1 ASN 21 HD22 -0.03 -0.08 -0.05 -0.04 7.74 7.54 2nnuA1 ASP 22 H 0.08 0.40 -0.23 -0.55 8.40 8.11 2nnuA1 ASP 22 HA 0.08 -0.06 0.36 -0.75 4.63 4.25 2nnuA1 ASP 22 HB2 0.05 0.15 -0.12 -0.04 2.71 2.75 2nnuA1 ASP 22 HB3 0.05 0.07 0.04 -0.04 2.70 2.82 2nnuA1 SER 23 H 0.13 0.05 -0.06 -0.55 8.46 8.03 2nnuA1 SER 23 HA 0.06 0.14 0.36 -0.75 4.49 4.30 2nnuA1 SER 23 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 2nnuA1 SER 23 HB3 -0.04 0.00 0.05 -0.04 3.93 3.90 2nnuA1 THR 24 H 0.06 0.12 0.21 -0.55 8.28 8.13 2nnuA1 THR 24 HA 0.22 0.43 0.92 -0.75 4.39 5.21 2nnuA1 THR 24 HB 0.09 -0.11 0.20 -0.04 4.32 4.47 2nnuA1 THR 24 HG23 0.07 0.02 -0.06 -0.04 1.22 1.21 2nnuA1 ASP 25 H -0.03 0.02 -0.02 -0.55 8.40 7.82 2nnuA1 ASP 25 HA 0.10 0.26 0.71 -0.75 4.63 4.95 2nnuA1 ASP 25 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 2nnuA1 ASP 25 HB3 -0.07 -0.12 0.14 -0.04 2.70 2.61 2nnuA1 LEU 26 H 0.18 0.41 0.21 -0.55 8.37 8.62 2nnuA1 LEU 26 HA 0.04 0.06 0.25 -0.75 4.35 3.95 2nnuA1 LEU 26 HB2 -0.07 0.19 0.12 -0.04 1.64 1.84 2nnuA1 LEU 26 HB3 0.14 0.03 0.12 -0.04 1.64 1.89 2nnuA1 LEU 26 HG -0.11 -0.06 -0.14 -0.04 1.64 1.29 2nnuA1 LEU 26 HD13 -0.56 -0.02 -0.03 -0.04 0.93 0.27 2nnuA1 LEU 26 HD23 -0.40 0.03 -0.12 -0.04 0.89 0.37 2nnuA1 ARG 27 H 0.02 0.13 -0.23 -0.55 8.46 7.83 2nnuA1 ARG 27 HA -0.30 0.09 0.38 -0.75 4.34 3.76 2nnuA1 ARG 27 HB2 -0.07 0.06 0.08 -0.04 1.90 1.94 2nnuA1 ARG 27 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.72 2nnuA1 ARG 27 HG2 -0.08 0.02 -0.04 -0.04 1.67 1.53 2nnuA1 ARG 27 HG3 -0.15 -0.05 -0.03 -0.04 1.67 1.40 2nnuA1 ARG 27 HD2 -0.63 -0.00 0.04 -0.04 3.22 2.59 2nnuA1 ARG 27 HD3 -0.36 0.04 0.01 -0.04 3.22 2.87 2nnuA1 ASP 28 H -0.19 0.32 -0.26 -0.55 8.40 7.72 2nnuA1 ASP 28 HA -0.06 0.07 0.46 -0.75 4.63 4.35 2nnuA1 ASP 28 HB2 -0.34 0.15 0.08 -0.04 2.71 2.56 2nnuA1 ASP 28 HB3 -0.05 -0.01 0.05 -0.04 2.70 2.65 2nnuA1 HIS 29 H -0.32 0.37 -0.31 -0.55 8.41 7.61 2nnuA1 HIS 29 HA -0.16 0.03 0.51 -0.75 4.63 4.25 2nnuA1 HIS 29 HB2 -0.03 0.14 0.02 -0.04 3.26 3.35 2nnuA1 HIS 29 HB3 0.06 -0.00 -0.03 -0.04 3.20 3.18 2nnuA1 HIS 29 HD2 0.11 -0.03 -0.38 -0.04 6.97 6.63 2nnuA1 HIS 29 HE1 -0.03 -0.03 -0.08 -0.04 7.75 7.56 2nnuA1 ILE 30 H -0.04 0.45 -0.11 -0.55 8.25 8.00 2nnuA1 ILE 30 HA 0.09 0.06 0.56 -0.75 4.18 4.13 2nnuA1 ILE 30 HB -0.14 0.12 0.14 -0.04 1.89 1.98 2nnuA1 ILE 30 HG12 -0.07 -0.01 -0.11 -0.04 1.49 1.25 2nnuA1 ILE 30 HG13 -0.09 0.10 -0.02 -0.04 1.21 1.16 2nnuA1 ILE 30 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.73 2nnuA1 ILE 30 HD13 -0.28 0.01 -0.12 -0.04 0.88 0.45 2nnuA1 ASP 31 H -0.06 0.42 -0.23 -0.55 8.40 7.98 2nnuA1 ASP 31 HA 0.07 0.02 0.32 -0.75 4.63 4.29 2nnuA1 ASP 31 HB2 0.04 0.05 0.12 -0.04 2.71 2.87 2nnuA1 ASP 31 HB3 0.01 0.13 0.14 -0.04 2.70 2.94 2nnuA1 TYR 32 H -0.20 0.42 -0.22 -0.55 8.29 7.75 2nnuA1 TYR 32 HA -0.24 0.01 0.41 -0.75 4.56 3.98 2nnuA1 TYR 32 HB2 -0.68 0.02 0.14 -0.04 3.06 2.50 2nnuA1 TYR 32 HB3 -0.39 0.15 0.22 -0.04 2.98 2.92 2nnuA1 TYR 32 HD2 -1.05 0.06 0.00 -0.04 7.15 6.12 2nnuA1 TYR 32 HE2 -1.42 0.01 -0.02 -0.04 6.85 5.37 2nnuA1 TRP 33 H 0.14 0.60 -0.13 -0.55 7.97 8.04 2nnuA1 TRP 33 HA -0.22 -0.04 0.41 -0.75 4.62 4.02 2nnuA1 TRP 33 HB2 -0.04 0.12 0.15 -0.04 3.23 3.42 2nnuA1 TRP 33 HB3 -0.08 0.01 0.09 -0.04 3.23 3.21 2nnuA1 TRP 33 HD1 0.04 0.07 -0.04 -0.04 7.22 7.25 2nnuA1 TRP 33 HE1 0.02 0.28 0.04 -0.04 10.20 10.51 2nnuA1 TRP 33 HE3 -0.11 -0.08 0.12 -0.04 7.59 7.48 2nnuA1 TRP 33 HZ2 0.10 -0.08 0.09 -0.04 7.44 7.50 2nnuA1 TRP 33 HZ3 -0.03 -0.01 -0.01 -0.04 7.13 7.03 2nnuA1 TRP 33 HH2 0.07 -0.09 0.02 -0.04 7.19 7.15 2nnuA1 LYS 34 H 0.08 0.59 -0.21 -0.55 8.42 8.33 2nnuA1 LYS 34 HA -0.00 0.01 0.45 -0.75 4.32 4.02 2nnuA1 LYS 34 HB2 -0.01 0.08 0.08 -0.04 1.87 1.97 2nnuA1 LYS 34 HB3 -0.06 0.09 0.10 -0.04 1.79 1.88 2nnuA1 LYS 34 HG2 -0.19 -0.04 -0.08 -0.04 1.46 1.11 2nnuA1 LYS 34 HG3 -0.08 -0.03 0.05 -0.04 1.46 1.36 2nnuA1 LYS 34 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.57 2nnuA1 LYS 34 HD3 -0.09 -0.00 -0.03 -0.04 1.68 1.51 2nnuA1 LYS 34 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2nnuA1 LYS 34 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.86 2nnuA1 HIS 35 H 0.07 0.56 -0.15 -0.55 8.41 8.35 2nnuA1 HIS 35 HA -0.06 -0.01 0.59 -0.75 4.63 4.39 2nnuA1 HIS 35 HB2 -0.14 0.17 0.19 -0.04 3.26 3.45 2nnuA1 HIS 35 HB3 -0.11 -0.03 0.06 -0.04 3.20 3.08 2nnuA1 HIS 35 HD2 -0.05 -0.06 0.04 -0.04 6.97 6.86 2nnuA1 HIS 35 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 2nnuA1 MET 36 H -0.24 0.60 -0.00 -0.55 8.47 8.29 2nnuA1 MET 36 HA -0.12 -0.01 0.48 -0.75 4.52 4.13 2nnuA1 MET 36 HB2 0.04 0.11 0.16 -0.04 2.15 2.43 2nnuA1 MET 36 HB3 0.00 -0.06 0.03 -0.04 2.03 1.96 2nnuA1 MET 36 HG2 -1.12 0.19 0.06 -0.04 2.63 1.72 2nnuA1 MET 36 HG3 -1.58 -0.03 -0.02 -0.04 2.56 0.89 2nnuA1 MET 36 HE3 -0.11 -0.01 0.00 -0.04 2.10 1.95 2nnuA1 ARG 37 H 0.05 0.63 -0.24 -0.55 8.46 8.35 2nnuA1 ARG 37 HA 0.05 -0.03 0.44 -0.75 4.34 4.05 2nnuA1 ARG 37 HB2 0.04 0.00 0.01 -0.04 1.90 1.92 2nnuA1 ARG 37 HB3 -0.00 0.21 0.21 -0.04 1.80 2.18 2nnuA1 ARG 37 HG2 -0.03 -0.02 -0.22 -0.04 1.67 1.36 2nnuA1 ARG 37 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.58 2nnuA1 ARG 37 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2nnuA1 ARG 37 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 2nnuA1 LEU 38 H -0.05 0.51 -0.10 -0.55 8.37 8.19 2nnuA1 LEU 38 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 2nnuA1 LEU 38 HB2 -0.11 0.04 0.13 -0.04 1.64 1.66 2nnuA1 LEU 38 HB3 -0.07 0.11 0.20 -0.04 1.64 1.83 2nnuA1 LEU 38 HG -0.04 -0.03 -0.24 -0.04 1.64 1.28 2nnuA1 LEU 38 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 2nnuA1 LEU 38 HD23 -0.06 -0.00 -0.01 -0.04 0.89 0.77 2nnuA1 GLU 39 H 0.00 0.65 -0.15 -0.55 8.60 8.56 2nnuA1 GLU 39 HA -0.02 -0.04 0.34 -0.75 4.29 3.82 2nnuA1 GLU 39 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 2nnuA1 GLU 39 HB3 0.06 0.15 0.17 -0.04 1.99 2.33 2nnuA1 GLU 39 HG2 0.35 -0.04 -0.15 -0.04 2.34 2.47 2nnuA1 GLU 39 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 2nnuA1 CYS 40 H 0.08 0.55 -0.21 -0.55 8.50 8.37 2nnuA1 CYS 40 HA 0.22 -0.03 0.40 -0.75 4.58 4.41 2nnuA1 CYS 40 HB2 0.07 0.14 0.15 -0.04 2.97 3.28 2nnuA1 CYS 40 HB3 0.09 0.07 0.06 -0.04 2.97 3.15 2nnuA1 ALA 41 H 0.04 0.48 -0.11 -0.55 8.40 8.27 2nnuA1 ALA 41 HA 0.05 -0.01 0.49 -0.75 4.34 4.11 2nnuA1 ALA 41 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2nnuA1 ILE 42 H 0.01 0.66 -0.09 -0.55 8.25 8.29 2nnuA1 ILE 42 HA -0.02 -0.02 0.46 -0.75 4.18 3.85 2nnuA1 ILE 42 HB -0.14 0.15 0.17 -0.04 1.89 2.03 2nnuA1 ILE 42 HG12 -0.06 -0.06 0.02 -0.04 1.49 1.35 2nnuA1 ILE 42 HG13 -0.04 0.16 0.04 -0.04 1.21 1.33 2nnuA1 ILE 42 HG23 -0.21 -0.03 -0.09 -0.04 0.93 0.56 2nnuA1 ILE 42 HD13 -0.08 -0.02 -0.16 -0.04 0.88 0.59 2nnuA1 TYR 43 H 0.14 0.61 -0.06 -0.55 8.29 8.44 2nnuA1 TYR 43 HA 0.03 -0.00 0.36 -0.75 4.56 4.19 2nnuA1 TYR 43 HB2 0.06 0.10 0.18 -0.04 3.06 3.35 2nnuA1 TYR 43 HB3 0.05 -0.03 0.00 -0.04 2.98 2.96 2nnuA1 TYR 43 HD2 0.03 0.00 -0.04 -0.04 7.15 7.10 2nnuA1 TYR 43 HE2 0.03 0.01 -0.07 -0.04 6.85 6.78 2nnuA1 TYR 44 H 0.28 0.55 -0.22 -0.55 8.29 8.35 2nnuA1 TYR 44 HA 0.07 -0.00 0.46 -0.75 4.56 4.33 2nnuA1 TYR 44 HB2 0.06 0.05 0.08 -0.04 3.06 3.20 2nnuA1 TYR 44 HB3 0.04 0.10 0.17 -0.04 2.98 3.26 2nnuA1 TYR 44 HD2 0.03 0.02 -0.15 -0.04 7.15 7.00 2nnuA1 TYR 44 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 2nnuA1 LYS 45 H 0.20 0.70 -0.03 -0.55 8.42 8.73 2nnuA1 LYS 45 HA 0.16 -0.02 0.43 -0.75 4.32 4.14 2nnuA1 LYS 45 HB2 0.10 0.05 0.13 -0.04 1.87 2.10 2nnuA1 LYS 45 HB3 0.05 0.09 0.13 -0.04 1.79 2.01 2nnuA1 LYS 45 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.41 2nnuA1 LYS 45 HG3 0.05 -0.03 -0.12 -0.04 1.46 1.32 2nnuA1 LYS 45 HD2 0.10 -0.03 0.06 -0.04 1.69 1.77 2nnuA1 LYS 45 HD3 0.08 0.00 0.01 -0.04 1.68 1.73 2nnuA1 LYS 45 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2nnuA1 LYS 45 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2nnuA1 ALA 46 H 0.06 0.61 -0.17 -0.55 8.40 8.36 2nnuA1 ALA 46 HA 0.06 -0.03 0.38 -0.75 4.34 4.00 2nnuA1 ALA 46 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2nnuA1 ARG 47 H 0.04 0.53 -0.19 -0.55 8.46 8.30 2nnuA1 ARG 47 HA 0.03 0.20 0.45 -0.75 4.34 4.26 2nnuA1 ARG 47 HB2 -0.01 0.16 0.11 -0.04 1.90 2.12 2nnuA1 ARG 47 HB3 -0.18 0.03 0.17 -0.04 1.80 1.78 2nnuA1 ARG 47 HG2 -0.11 -0.26 0.04 -0.04 1.67 1.30 2nnuA1 ARG 47 HG3 -0.09 -0.07 -0.06 -0.04 1.67 1.41 2nnuA1 ARG 47 HD2 0.00 0.15 0.04 -0.04 3.22 3.37 2nnuA1 ARG 47 HD3 -0.00 0.28 -0.15 -0.04 3.22 3.30 2nnuA1 GLU 48 H -0.08 0.59 -0.05 -0.55 8.60 8.52 2nnuA1 GLU 48 HA -0.08 -0.03 0.44 -0.75 4.29 3.86 2nnuA1 GLU 48 HB2 0.03 0.12 0.21 -0.04 2.09 2.42 2nnuA1 GLU 48 HB3 0.03 -0.03 -0.04 -0.04 1.99 1.91 2nnuA1 GLU 48 HG2 -0.05 -0.05 0.08 -0.04 2.34 2.28 2nnuA1 GLU 48 HG3 -0.24 0.03 0.03 -0.04 2.34 2.12 2nnuA1 MET 49 H 0.08 0.43 -0.39 -0.55 8.47 8.05 2nnuA1 MET 49 HA 0.04 0.07 0.60 -0.75 4.52 4.47 2nnuA1 MET 49 HB2 0.30 0.08 0.11 -0.04 2.15 2.60 2nnuA1 MET 49 HB3 0.26 -0.11 0.16 -0.04 2.03 2.30 2nnuA1 MET 49 HG2 0.08 -0.04 -0.00 -0.04 2.63 2.62 2nnuA1 MET 49 HG3 0.08 0.18 0.02 -0.04 2.56 2.80 2nnuA1 MET 49 HE3 0.03 -0.01 -0.16 -0.04 2.10 1.92 2nnuA1 GLY 50 H -0.01 0.45 -0.49 -0.55 8.43 7.84 2nnuA1 GLY 50 HA2 -0.10 0.03 0.26 -0.51 4.01 3.68 2nnuA1 GLY 50 HA3 -0.22 0.03 0.45 -0.51 4.01 3.75 2nnuA1 PHE 51 H 0.14 0.55 0.05 -0.55 8.34 8.53 2nnuA1 PHE 51 HA -0.08 0.07 0.87 -0.75 4.62 4.73 2nnuA1 PHE 51 HB2 -0.06 0.04 0.02 -0.04 3.15 3.11 2nnuA1 PHE 51 HB3 -0.14 0.07 0.06 -0.04 3.06 3.00 2nnuA1 PHE 51 HD2 -0.12 0.06 -0.01 -0.04 7.28 7.17 2nnuA1 PHE 51 HE2 -0.06 -0.02 0.02 -0.04 7.38 7.28 2nnuA1 PHE 51 HZ -0.04 -0.06 0.04 -0.04 7.32 7.21 2nnuA1 LYS 52 H 0.04 0.09 0.21 -0.55 8.42 8.20 2nnuA1 LYS 52 HA 0.06 0.26 0.81 -0.75 4.32 4.69 2nnuA1 LYS 52 HB2 0.07 -0.03 0.05 -0.04 1.87 1.92 2nnuA1 LYS 52 HB3 0.06 -0.02 0.12 -0.04 1.79 1.90 2nnuA1 LYS 52 HG2 -0.01 0.06 -0.24 -0.04 1.46 1.22 2nnuA1 LYS 52 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.42 2nnuA1 LYS 52 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2nnuA1 LYS 52 HD3 0.00 0.04 -0.05 -0.04 1.68 1.64 2nnuA1 LYS 52 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.95 2nnuA1 LYS 52 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.92 2nnuA1 HIS 53 H -0.03 0.13 0.12 -0.55 8.41 8.09 2nnuA1 HIS 53 HA 0.08 0.29 0.41 -0.75 4.63 4.65 2nnuA1 HIS 53 HB2 0.04 0.02 -0.19 -0.04 3.26 3.09 2nnuA1 HIS 53 HB3 0.06 0.04 -0.19 -0.04 3.20 3.06 2nnuA1 HIS 53 HD2 0.05 0.04 -0.06 -0.04 6.97 6.95 2nnuA1 HIS 53 HE1 -0.56 0.00 -0.07 -0.04 7.75 7.08 2nnuA1 ILE 54 H 0.19 0.74 0.10 -0.55 8.25 8.73 2nnuA1 ILE 54 HA -0.12 0.07 0.64 -0.75 4.18 4.02 2nnuA1 ILE 54 HB -0.09 0.06 -0.10 -0.04 1.89 1.72 2nnuA1 ILE 54 HG12 -0.11 0.02 -0.19 -0.04 1.49 1.16 2nnuA1 ILE 54 HG13 -0.16 -0.06 0.01 -0.04 1.21 0.95 2nnuA1 ILE 54 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 2nnuA1 ILE 54 HD13 -0.21 0.00 -0.22 -0.04 0.88 0.41 2nnuA1 ASN 55 H -0.02 0.17 0.06 -0.55 8.53 8.19 2nnuA1 ASN 55 HA 0.00 0.04 0.29 -0.75 4.76 4.33 2nnuA1 ASN 55 HB2 0.02 0.12 -0.08 -0.04 2.88 2.89 2nnuA1 ASN 55 HB3 0.05 0.04 0.23 -0.04 2.79 3.07 2nnuA1 ASN 55 HD21 -0.03 -0.00 -0.04 -0.04 7.03 6.92 2nnuA1 ASN 55 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.70 2nnuA1 HIS 56 H 0.22 -0.00 -0.47 -0.55 8.41 7.62 2nnuA1 HIS 56 HA -0.41 -0.02 0.14 -0.75 4.63 3.58 2nnuA1 HIS 56 HB2 -0.05 0.23 -0.13 -0.04 3.26 3.27 2nnuA1 HIS 56 HB3 -0.13 -0.00 0.12 -0.04 3.20 3.15 2nnuA1 HIS 56 HD2 -0.02 0.03 -0.21 -0.04 6.97 6.73 2nnuA1 HIS 56 HE1 -0.10 0.01 -0.04 -0.04 7.75 7.58 2nnuA1 GLN 57 H 0.15 0.41 -0.47 -0.55 8.47 8.01 2nnuA1 GLN 57 HA 0.10 0.11 0.80 -0.75 4.36 4.62 2nnuA1 GLN 57 HB2 0.19 0.05 0.07 -0.04 2.15 2.42 2nnuA1 GLN 57 HB3 0.17 0.01 0.02 -0.04 2.02 2.18 2nnuA1 GLN 57 HG2 0.09 -0.01 -0.03 -0.04 2.40 2.41 2nnuA1 GLN 57 HG3 0.10 0.13 -0.12 -0.04 2.39 2.45 2nnuA1 GLN 57 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.89 2nnuA1 GLN 57 HE22 0.06 0.05 -0.02 -0.04 7.69 7.74 2nnuA1 VAL 58 H 0.08 0.10 0.09 -0.55 8.24 7.96 2nnuA1 VAL 58 HA 0.11 0.13 0.38 -0.75 4.13 4.01 2nnuA1 VAL 58 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 2nnuA1 VAL 58 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2nnuA1 VAL 58 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 2nnuA1 VAL 59 H 0.10 0.57 0.12 -0.55 8.24 8.48 2nnuA1 VAL 59 HA 0.14 0.13 0.77 -0.75 4.13 4.41 2nnuA1 VAL 59 HB 0.10 -0.01 -0.07 -0.04 2.12 2.10 2nnuA1 VAL 59 HG13 0.14 0.03 -0.12 -0.04 0.97 0.98 2nnuA1 VAL 59 HG23 0.20 -0.04 -0.40 -0.04 0.95 0.68 2nnuA1 PRO 60 HA -0.03 0.04 0.37 -0.51 4.44 4.30 2nnuA1 PRO 60 HB2 -0.05 0.04 -0.06 -0.04 2.28 2.16 2nnuA1 PRO 60 HB3 -0.06 -0.03 0.07 -0.04 2.02 1.96 2nnuA1 PRO 60 HG2 -0.26 0.00 -0.01 -0.04 2.03 1.72 2nnuA1 PRO 60 HG3 -0.23 0.05 -0.01 -0.04 2.03 1.80 2nnuA1 PRO 60 HD2 -0.22 0.06 0.12 -0.04 3.68 3.61 2nnuA1 PRO 60 HD3 -0.42 0.36 0.15 -0.04 3.65 3.69 2nnuA1 THR 61 H -0.02 0.06 0.16 -0.55 8.28 7.94 2nnuA1 THR 61 HA -0.03 0.21 0.53 -0.75 4.39 4.34 2nnuA1 THR 61 HB -0.01 -0.06 0.15 -0.04 4.32 4.35 2nnuA1 THR 61 HG23 -0.01 0.05 0.10 -0.04 1.22 1.32 2nnuA1 LEU 62 H -0.09 0.22 0.17 -0.55 8.37 8.13 2nnuA1 LEU 62 HA -0.22 0.15 0.43 -0.75 4.35 3.95 2nnuA1 LEU 62 HB2 -0.08 -0.04 0.10 -0.04 1.64 1.58 2nnuA1 LEU 62 HB3 -0.22 0.03 0.00 -0.04 1.64 1.41 2nnuA1 LEU 62 HG -0.21 -0.01 0.09 -0.04 1.64 1.48 2nnuA1 LEU 62 HD13 -0.16 0.02 0.01 -0.04 0.93 0.76 2nnuA1 LEU 62 HD23 -0.95 0.01 0.03 -0.04 0.89 -0.06 2nnuA1 ALA 63 H 0.02 0.11 -0.16 -0.55 8.40 7.82 2nnuA1 ALA 63 HA 0.09 0.10 0.39 -0.75 4.34 4.17 2nnuA1 ALA 63 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 2nnuA1 VAL 64 H 0.03 0.14 -0.38 -0.55 8.24 7.47 2nnuA1 VAL 64 HA 0.03 0.08 0.40 -0.75 4.13 3.89 2nnuA1 VAL 64 HB 0.00 0.09 0.09 -0.04 2.12 2.27 2nnuA1 VAL 64 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 2nnuA1 VAL 64 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 2nnuA1 SER 65 H 0.07 0.49 -0.13 -0.55 8.46 8.34 2nnuA1 SER 65 HA 0.07 0.02 0.38 -0.75 4.49 4.21 2nnuA1 SER 65 HB2 0.22 0.06 0.06 -0.04 3.95 4.24 2nnuA1 SER 65 HB3 0.23 0.10 0.02 -0.04 3.93 4.23 2nnuA1 LYS 66 H 0.22 0.62 -0.15 -0.55 8.42 8.56 2nnuA1 LYS 66 HA 0.01 0.03 0.46 -0.75 4.32 4.06 2nnuA1 LYS 66 HB2 0.16 0.02 0.09 -0.04 1.87 2.11 2nnuA1 LYS 66 HB3 0.13 0.05 0.13 -0.04 1.79 2.06 2nnuA1 LYS 66 HG2 0.01 -0.00 -0.22 -0.04 1.46 1.21 2nnuA1 LYS 66 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.34 2nnuA1 LYS 66 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.61 2nnuA1 LYS 66 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.67 2nnuA1 LYS 66 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.90 2nnuA1 LYS 66 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2nnuA1 ASN 67 H 0.06 0.51 -0.17 -0.55 8.53 8.38 2nnuA1 ASN 67 HA 0.02 0.01 0.35 -0.75 4.76 4.39 2nnuA1 ASN 67 HB2 0.03 0.03 0.15 -0.04 2.88 3.05 2nnuA1 ASN 67 HB3 0.04 0.09 0.18 -0.04 2.79 3.06 2nnuA1 ASN 67 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 2nnuA1 ASN 67 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 2nnuA1 LYS 68 H 0.05 0.55 -0.14 -0.55 8.42 8.32 2nnuA1 LYS 68 HA 0.06 -0.00 0.39 -0.75 4.32 4.01 2nnuA1 LYS 68 HB2 0.06 0.11 0.15 -0.04 1.87 2.15 2nnuA1 LYS 68 HB3 0.09 -0.04 0.02 -0.04 1.79 1.81 2nnuA1 LYS 68 HG2 0.07 -0.05 0.03 -0.04 1.46 1.46 2nnuA1 LYS 68 HG3 0.04 0.10 0.06 -0.04 1.46 1.63 2nnuA1 LYS 68 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.56 2nnuA1 LYS 68 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2nnuA1 LYS 68 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.96 2nnuA1 LYS 68 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2nnuA1 ALA 69 H 0.05 0.59 -0.20 -0.55 8.40 8.29 2nnuA1 ALA 69 HA 0.04 -0.00 0.47 -0.75 4.34 4.09 2nnuA1 ALA 69 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 2nnuA1 LEU 70 H -0.01 0.66 -0.06 -0.55 8.37 8.42 2nnuA1 LEU 70 HA -0.04 -0.01 0.47 -0.75 4.35 4.02 2nnuA1 LEU 70 HB2 -0.01 0.14 0.14 -0.04 1.64 1.86 2nnuA1 LEU 70 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.57 2nnuA1 LEU 70 HG -0.02 0.28 0.07 -0.04 1.64 1.93 2nnuA1 LEU 70 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2nnuA1 LEU 70 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.78 2nnuA1 GLN 71 H -0.02 0.48 -0.25 -0.55 8.47 8.13 2nnuA1 GLN 71 HA -0.12 0.03 0.50 -0.75 4.36 4.01 2nnuA1 GLN 71 HB2 -0.00 0.14 0.21 -0.04 2.15 2.45 2nnuA1 GLN 71 HB3 -0.11 -0.07 0.01 -0.04 2.02 1.80 2nnuA1 GLN 71 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.34 2nnuA1 GLN 71 HG3 -0.00 0.15 0.07 -0.04 2.39 2.57 2nnuA1 GLN 71 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.90 2nnuA1 GLN 71 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2nnuA1 ALA 72 H -0.02 0.61 -0.04 -0.55 8.40 8.41 2nnuA1 ALA 72 HA -0.31 -0.02 0.46 -0.75 4.34 3.72 2nnuA1 ALA 72 HB3 0.20 0.04 0.06 -0.04 1.41 1.68 2nnuA1 ILE 73 H -0.07 0.71 -0.08 -0.55 8.25 8.27 2nnuA1 ILE 73 HA -0.07 -0.01 0.50 -0.75 4.18 3.85 2nnuA1 ILE 73 HB -0.07 0.09 0.15 -0.04 1.89 2.03 2nnuA1 ILE 73 HG12 -0.04 -0.06 0.04 -0.04 1.49 1.39 2nnuA1 ILE 73 HG13 -0.03 0.06 0.10 -0.04 1.21 1.29 2nnuA1 ILE 73 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.71 2nnuA1 ILE 73 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 2nnuA1 GLU 74 H -0.16 0.58 -0.16 -0.55 8.60 8.32 2nnuA1 GLU 74 HA -0.13 -0.02 0.42 -0.75 4.29 3.81 2nnuA1 GLU 74 HB2 -0.09 0.02 0.14 -0.04 2.09 2.12 2nnuA1 GLU 74 HB3 -0.22 0.11 0.18 -0.04 1.99 2.02 2nnuA1 GLU 74 HG2 -0.14 0.00 -0.19 -0.04 2.34 1.97 2nnuA1 GLU 74 HG3 -0.05 -0.05 0.05 -0.04 2.34 2.24 2nnuA1 LEU 75 H -0.54 0.58 -0.14 -0.55 8.37 7.72 2nnuA1 LEU 75 HA -0.70 0.02 0.42 -0.75 4.35 3.34 2nnuA1 LEU 75 HB2 -1.39 0.09 0.19 -0.04 1.64 0.49 2nnuA1 LEU 75 HB3 -1.76 -0.03 -0.02 -0.04 1.64 -0.20 2nnuA1 LEU 75 HG -1.46 -0.05 -0.05 -0.04 1.64 0.04 2nnuA1 LEU 75 HD13 -0.77 0.01 -0.05 -0.04 0.93 0.08 2nnuA1 LEU 75 HD23 -1.27 0.03 -0.06 -0.04 0.89 -0.45 2nnuA1 GLN 76 H -0.28 0.74 -0.06 -0.55 8.47 8.32 2nnuA1 GLN 76 HA -0.04 -0.03 0.45 -0.75 4.36 3.99 2nnuA1 GLN 76 HB2 0.05 0.02 0.01 -0.04 2.15 2.19 2nnuA1 GLN 76 HB3 -0.06 0.09 0.16 -0.04 2.02 2.16 2nnuA1 GLN 76 HG2 -0.04 -0.04 -0.23 -0.04 2.40 2.05 2nnuA1 GLN 76 HG3 0.02 0.00 0.02 -0.04 2.39 2.40 2nnuA1 GLN 76 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 2nnuA1 GLN 76 HE22 -0.04 -0.03 -0.07 -0.04 7.69 7.51 2nnuA1 LEU 77 H -0.13 0.66 -0.11 -0.55 8.37 8.24 2nnuA1 LEU 77 HA -0.06 -0.02 0.40 -0.75 4.35 3.91 2nnuA1 LEU 77 HB2 -0.08 0.12 0.11 -0.04 1.64 1.74 2nnuA1 LEU 77 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.54 2nnuA1 LEU 77 HG -0.07 0.14 0.09 -0.04 1.64 1.75 2nnuA1 LEU 77 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 2nnuA1 LEU 77 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 2nnuA1 THR 78 H -0.17 0.57 -0.21 -0.55 8.28 7.92 2nnuA1 THR 78 HA -0.07 0.02 0.41 -0.75 4.39 4.00 2nnuA1 THR 78 HB -0.24 0.10 0.18 -0.04 4.32 4.33 2nnuA1 THR 78 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.04 2nnuA1 LEU 79 H -0.18 0.67 -0.10 -0.55 8.37 8.22 2nnuA1 LEU 79 HA -0.25 -0.01 0.34 -0.75 4.35 3.68 2nnuA1 LEU 79 HB2 -0.08 0.11 0.10 -0.04 1.64 1.73 2nnuA1 LEU 79 HB3 -0.14 -0.10 -0.01 -0.04 1.64 1.34 2nnuA1 LEU 79 HG -0.20 0.32 0.05 -0.04 1.64 1.76 2nnuA1 LEU 79 HD13 0.15 -0.01 -0.16 -0.04 0.93 0.86 2nnuA1 LEU 79 HD23 -0.28 -0.03 -0.08 -0.04 0.89 0.46 2nnuA1 GLU 80 H -0.08 0.58 -0.16 -0.55 8.60 8.39 2nnuA1 GLU 80 HA -0.01 -0.03 0.54 -0.75 4.29 4.04 2nnuA1 GLU 80 HB2 -0.04 0.16 0.15 -0.04 2.09 2.32 2nnuA1 GLU 80 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 2nnuA1 GLU 80 HG2 -0.07 -0.08 0.02 -0.04 2.34 2.17 2nnuA1 GLU 80 HG3 -0.06 0.15 0.06 -0.04 2.34 2.44 2nnuA1 THR 81 H -0.04 0.53 -0.22 -0.55 8.28 8.01 2nnuA1 THR 81 HA 0.01 0.02 0.41 -0.75 4.39 4.08 2nnuA1 THR 81 HB -0.02 0.16 0.10 -0.04 4.32 4.52 2nnuA1 THR 81 HG23 0.03 0.00 -0.37 -0.04 1.22 0.84 2nnuA1 ILE 82 H -0.07 0.53 -0.17 -0.55 8.25 7.99 2nnuA1 ILE 82 HA 0.06 -0.05 0.34 -0.75 4.18 3.78 2nnuA1 ILE 82 HB -0.35 0.08 0.07 -0.04 1.89 1.66 2nnuA1 ILE 82 HG12 -0.01 -0.09 -0.11 -0.04 1.49 1.24 2nnuA1 ILE 82 HG13 -0.09 0.18 -0.04 -0.04 1.21 1.22 2nnuA1 ILE 82 HG23 -0.40 -0.03 -0.21 -0.04 0.93 0.24 2nnuA1 ILE 82 HD13 -0.37 -0.01 -0.12 -0.04 0.88 0.34 2nnuA1 TYR 83 H 0.05 0.55 -0.26 -0.55 8.29 8.08 2nnuA1 TYR 83 HA -0.06 -0.04 0.34 -0.75 4.56 4.04 2nnuA1 TYR 83 HB2 -0.11 0.04 0.09 -0.04 3.06 3.05 2nnuA1 TYR 83 HB3 -0.06 0.15 0.13 -0.04 2.98 3.17 2nnuA1 TYR 83 HD2 -0.05 0.02 -0.08 -0.04 7.15 7.01 2nnuA1 TYR 83 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.73 2nnuA1 ASN 84 H 0.06 0.40 -0.38 -0.55 8.53 8.06 2nnuA1 ASN 84 HA -0.07 0.05 0.63 -0.75 4.76 4.62 2nnuA1 ASN 84 HB2 0.03 0.14 0.15 -0.04 2.88 3.17 2nnuA1 ASN 84 HB3 0.01 -0.07 0.18 -0.04 2.79 2.87 2nnuA1 ASN 84 HD21 0.07 -0.09 -0.02 -0.04 7.03 6.96 2nnuA1 ASN 84 HD22 0.05 0.04 -0.02 -0.04 7.74 7.76 2nnuA1 SER 85 H -0.02 0.43 -0.59 -0.55 8.46 7.74 2nnuA1 SER 85 HA -0.02 0.17 0.79 -0.75 4.49 4.67 2nnuA1 SER 85 HB2 0.06 -0.11 0.16 -0.04 3.95 4.03 2nnuA1 SER 85 HB3 0.10 0.22 0.05 -0.04 3.93 4.25 2nnuA1 GLN 86 H -0.20 0.17 0.19 -0.55 8.47 8.09 2nnuA1 GLN 86 HA -0.11 0.13 0.46 -0.75 4.36 4.08 2nnuA1 GLN 86 HB2 -0.19 0.01 0.15 -0.04 2.15 2.08 2nnuA1 GLN 86 HB3 -0.19 0.03 0.17 -0.04 2.02 1.99 2nnuA1 GLN 86 HG2 -0.80 -0.02 0.11 -0.04 2.40 1.64 2nnuA1 GLN 86 HG3 -1.07 0.02 -0.22 -0.04 2.39 1.07 2nnuA1 GLN 86 HE21 -0.06 0.00 0.03 -0.04 6.97 6.89 2nnuA1 GLN 86 HE22 -0.14 -0.00 0.02 -0.04 7.69 7.52 2nnuA1 TYR 87 H -0.02 0.12 -0.41 -0.55 8.29 7.42 2nnuA1 TYR 87 HA 0.19 0.14 0.59 -0.75 4.56 4.73 2nnuA1 TYR 87 HB2 0.32 0.08 -0.07 -0.04 3.06 3.35 2nnuA1 TYR 87 HB3 0.47 -0.00 0.06 -0.04 2.98 3.46 2nnuA1 TYR 87 HD2 0.25 0.05 -0.08 -0.04 7.15 7.33 2nnuA1 TYR 87 HE2 0.14 0.10 -0.14 -0.04 6.85 6.91 2nnuA1 SER 88 H 0.08 0.42 -0.34 -0.55 8.46 8.07 2nnuA1 SER 88 HA 0.17 0.01 0.12 -0.75 4.49 4.03 2nnuA1 SER 88 HB2 -0.25 -0.15 0.13 -0.04 3.95 3.64 2nnuA1 SER 88 HB3 -0.14 0.24 0.21 -0.04 3.93 4.20 2nnuA1 ASN 89 H 0.12 0.13 -0.29 -0.55 8.53 7.94 2nnuA1 ASN 89 HA 0.13 0.10 0.57 -0.75 4.76 4.80 2nnuA1 ASN 89 HB2 0.03 -0.01 0.04 -0.04 2.88 2.90 2nnuA1 ASN 89 HB3 0.06 0.02 0.01 -0.04 2.79 2.85 2nnuA1 ASN 89 HD21 0.03 -0.03 0.01 -0.04 7.03 7.00 2nnuA1 ASN 89 HD22 0.04 0.01 -0.04 -0.04 7.74 7.71 2nnuA1 GLU 90 H 0.27 0.30 -0.35 -0.55 8.60 8.29 2nnuA1 GLU 90 HA 0.01 -0.01 0.51 -0.75 4.29 4.05 2nnuA1 GLU 90 HB2 -0.24 0.12 -0.02 -0.04 2.09 1.91 2nnuA1 GLU 90 HB3 -0.32 -0.02 0.08 -0.04 1.99 1.69 2nnuA1 GLU 90 HG2 0.07 -0.05 0.03 -0.04 2.34 2.35 2nnuA1 GLU 90 HG3 0.22 -0.02 0.04 -0.04 2.34 2.54 2nnuA1 LYS 91 H -0.11 0.03 0.16 -0.55 8.42 7.94 2nnuA1 LYS 91 HA 0.03 0.19 0.74 -0.75 4.32 4.52 2nnuA1 LYS 91 HB2 -0.02 0.01 0.15 -0.04 1.87 1.96 2nnuA1 LYS 91 HB3 -0.10 -0.05 0.14 -0.04 1.79 1.73 2nnuA1 LYS 91 HG2 0.00 -0.03 -0.25 -0.04 1.46 1.14 2nnuA1 LYS 91 HG3 0.03 0.01 0.03 -0.04 1.46 1.50 2nnuA1 LYS 91 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2nnuA1 LYS 91 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2nnuA1 LYS 91 HE2 0.03 -0.07 -0.06 -0.04 2.99 2.85 2nnuA1 LYS 91 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 2nnuA1 TRP 92 H 0.24 0.57 0.20 -0.55 7.97 8.43 2nnuA1 TRP 92 HA 0.01 0.07 0.75 -0.75 4.62 4.70 2nnuA1 TRP 92 HB2 0.14 -0.04 -0.07 -0.04 3.23 3.22 2nnuA1 TRP 92 HB3 0.14 -0.02 -0.15 -0.04 3.23 3.15 2nnuA1 TRP 92 HD1 0.05 0.22 -0.13 -0.04 7.22 7.32 2nnuA1 TRP 92 HE1 0.02 0.32 -0.09 -0.04 10.20 10.42 2nnuA1 TRP 92 HE3 -0.09 -0.05 -0.11 -0.04 7.59 7.30 2nnuA1 TRP 92 HZ2 -0.37 -0.03 -0.14 -0.04 7.44 6.86 2nnuA1 TRP 92 HZ3 -0.34 0.02 -0.19 -0.04 7.13 6.58 2nnuA1 TRP 92 HH2 -1.86 -0.03 -0.17 -0.04 7.19 5.09 2nnuA1 THR 93 H 0.13 0.08 0.08 -0.55 8.28 8.03 2nnuA1 THR 93 HA 0.19 0.47 0.91 -0.75 4.39 5.19 2nnuA1 THR 93 HB 0.03 -0.00 0.13 -0.04 4.32 4.44 2nnuA1 THR 93 HG23 0.05 0.05 -0.05 -0.04 1.22 1.22 2nnuA1 LEU 94 H -0.08 0.27 0.12 -0.55 8.37 8.14 2nnuA1 LEU 94 HA -0.54 0.12 0.34 -0.75 4.35 3.51 2nnuA1 LEU 94 HB2 -0.09 0.03 0.14 -0.04 1.64 1.67 2nnuA1 LEU 94 HB3 -0.18 0.01 -0.03 -0.04 1.64 1.40 2nnuA1 LEU 94 HG -0.18 0.02 -0.01 -0.04 1.64 1.43 2nnuA1 LEU 94 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.73 2nnuA1 LEU 94 HD23 -0.84 -0.00 -0.03 -0.04 0.89 -0.02 2nnuA1 GLN 95 H -0.02 0.10 -0.15 -0.55 8.47 7.85 2nnuA1 GLN 95 HA 0.03 0.07 0.47 -0.75 4.36 4.18 2nnuA1 GLN 95 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 2nnuA1 GLN 95 HB3 0.07 0.06 -0.03 -0.04 2.02 2.08 2nnuA1 GLN 95 HG2 0.02 0.02 0.03 -0.04 2.40 2.42 2nnuA1 GLN 95 HG3 0.04 0.05 0.02 -0.04 2.39 2.46 2nnuA1 GLN 95 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.93 2nnuA1 GLN 95 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.61 2nnuA1 ASP 96 H 0.04 0.01 -0.26 -0.55 8.40 7.64 2nnuA1 ASP 96 HA 0.08 0.12 0.40 -0.75 4.63 4.47 2nnuA1 ASP 96 HB2 0.20 0.15 0.09 -0.04 2.71 3.11 2nnuA1 ASP 96 HB3 0.25 0.07 -0.00 -0.04 2.70 2.98 2nnuA1 VAL 97 H 0.02 0.27 -0.48 -0.55 8.24 7.51 2nnuA1 VAL 97 HA 0.07 0.21 0.87 -0.75 4.13 4.52 2nnuA1 VAL 97 HB 0.18 -0.03 0.11 -0.04 2.12 2.33 2nnuA1 VAL 97 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.78 2nnuA1 VAL 97 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.77 2nnuA1 SER 98 H 0.12 0.39 -0.35 -0.55 8.46 8.08 2nnuA1 SER 98 HA 0.42 0.10 0.48 -0.75 4.49 4.74 2nnuA1 SER 98 HB2 0.17 -0.14 0.14 -0.04 3.95 4.08 2nnuA1 SER 98 HB3 0.11 0.14 0.18 -0.04 3.93 4.31 2nnuA1 LEU 99 H 0.40 0.15 0.17 -0.55 8.37 8.54 2nnuA1 LEU 99 HA 0.08 0.15 0.46 -0.75 4.35 4.29 2nnuA1 LEU 99 HB2 0.27 0.04 0.12 -0.04 1.64 2.03 2nnuA1 LEU 99 HB3 0.21 -0.03 0.10 -0.04 1.64 1.88 2nnuA1 LEU 99 HG 0.11 0.00 -0.10 -0.04 1.64 1.61 2nnuA1 LEU 99 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 2nnuA1 LEU 99 HD23 0.12 0.00 -0.03 -0.04 0.89 0.95 2nnuA1 GLU 100 H 0.16 0.04 -0.14 -0.55 8.60 8.12 2nnuA1 GLU 100 HA 0.11 0.08 0.29 -0.75 4.29 4.02 2nnuA1 GLU 100 HB2 0.11 -0.01 0.08 -0.04 2.09 2.22 2nnuA1 GLU 100 HB3 0.12 -0.04 0.06 -0.04 1.99 2.09 2nnuA1 GLU 100 HG2 0.13 0.06 -0.23 -0.04 2.34 2.26 2nnuA1 GLU 100 HG3 0.10 0.01 -0.01 -0.04 2.34 2.40 2nnuA1 VAL 101 H 0.13 0.06 -0.25 -0.55 8.24 7.63 2nnuA1 VAL 101 HA 0.17 0.04 0.41 -0.75 4.13 4.00 2nnuA1 VAL 101 HB 0.07 0.09 0.10 -0.04 2.12 2.34 2nnuA1 VAL 101 HG13 -0.30 0.06 -0.05 -0.04 0.97 0.64 2nnuA1 VAL 101 HG23 0.21 -0.05 -0.00 -0.04 0.95 1.06 2nnuA1 TYR 102 H 0.15 0.41 -0.17 -0.55 8.29 8.13 2nnuA1 TYR 102 HA -0.16 0.30 0.30 -0.75 4.56 4.24 2nnuA1 TYR 102 HB2 -0.10 0.11 0.02 -0.04 3.06 3.04 2nnuA1 TYR 102 HB3 -0.08 -0.01 0.10 -0.04 2.98 2.95 2nnuA1 TYR 102 HD2 -0.14 0.03 -0.25 -0.04 7.15 6.75 2nnuA1 TYR 102 HE2 -0.14 -0.02 -0.16 -0.04 6.85 6.49 2nnuA1 LEU 103 H 0.10 0.51 -0.27 -0.55 8.37 8.17 2nnuA1 LEU 103 HA -0.06 -0.04 0.65 -0.75 4.35 4.14 2nnuA1 LEU 103 HB2 0.08 0.07 0.02 -0.04 1.64 1.76 2nnuA1 LEU 103 HB3 0.05 -0.08 0.09 -0.04 1.64 1.66 2nnuA1 LEU 103 HG 0.15 0.06 0.00 -0.04 1.64 1.81 2nnuA1 LEU 103 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.89 2nnuA1 LEU 103 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.84 2nnuA1 THR 104 H 0.04 0.34 -0.36 -0.55 8.28 7.75 2nnuA1 THR 104 HA 0.13 -0.07 0.59 -0.75 4.39 4.29 2nnuA1 THR 104 HB 0.30 0.17 0.06 -0.04 4.32 4.81 2nnuA1 THR 104 HG23 0.40 0.01 -0.02 -0.04 1.22 1.57 2nnuA1 ALA 105 H 0.20 0.00 0.11 -0.55 8.40 8.16 2nnuA1 ALA 105 HA 0.05 -0.11 0.25 -0.75 4.34 3.77 2nnuA1 ALA 105 HB3 0.32 -0.01 0.10 -0.04 1.41 1.79 2nnuA1 PRO 106 HA -0.01 -0.09 0.39 -0.51 4.44 4.22 2nnuA1 PRO 106 HB2 -0.10 0.11 -0.07 -0.04 2.28 2.18 2nnuA1 PRO 106 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.91 2nnuA1 PRO 106 HG2 -0.48 0.07 0.02 -0.04 2.03 1.60 2nnuA1 PRO 106 HG3 -0.52 -0.06 -0.02 -0.04 2.03 1.38 2nnuA1 PRO 106 HD2 -0.63 0.15 0.20 -0.04 3.68 3.36 2nnuA1 PRO 106 HD3 -1.94 -0.02 0.10 -0.04 3.65 1.75 2nnuA1 THR 107 H -0.03 -0.04 0.06 -0.55 8.28 7.72 2nnuA1 THR 107 HA -0.21 0.40 0.35 -0.75 4.39 4.18 2nnuA1 THR 107 HB -0.03 0.06 -0.01 -0.04 4.32 4.30 2nnuA1 THR 107 HG23 -0.03 -0.04 -0.00 -0.04 1.22 1.11 2nnuA1 GLY 108 H -0.60 0.48 0.26 -0.55 8.43 8.02 2nnuA1 GLY 108 HA2 -1.02 -0.08 0.27 -0.51 4.01 2.67 2nnuA1 GLY 108 HA3 -0.33 0.02 0.43 -0.51 4.01 3.62 2nnuA1 CYS 109 H -0.81 0.47 0.10 -0.55 8.50 7.71 2nnuA1 CYS 109 HA -0.23 0.09 0.83 -0.75 4.58 4.51 2nnuA1 CYS 109 HB2 -0.42 0.21 -0.05 -0.04 2.97 2.67 2nnuA1 CYS 109 HB3 -0.31 -0.02 -0.10 -0.04 2.97 2.50 2nnuA1 ILE 110 H 0.04 0.10 0.14 -0.55 8.25 7.98 2nnuA1 ILE 110 HA 0.03 0.12 0.72 -0.75 4.18 4.30 2nnuA1 ILE 110 HB 0.04 -0.05 0.11 -0.04 1.89 1.94 2nnuA1 ILE 110 HG12 0.10 -0.02 0.03 -0.04 1.49 1.56 2nnuA1 ILE 110 HG13 -0.14 -0.04 -0.05 -0.04 1.21 0.94 2nnuA1 ILE 110 HG23 0.08 0.03 -0.14 -0.04 0.93 0.86 2nnuA1 ILE 110 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 2nnuA1 LYS 111 H -0.13 0.34 0.20 -0.55 8.42 8.27 2nnuA1 LYS 111 HA -0.04 0.17 0.88 -0.75 4.32 4.57 2nnuA1 LYS 111 HB2 -1.53 -0.03 -0.07 -0.04 1.87 0.20 2nnuA1 LYS 111 HB3 -1.07 -0.03 -0.04 -0.04 1.79 0.61 2nnuA1 LYS 111 HG2 -0.57 -0.10 -0.14 -0.04 1.46 0.60 2nnuA1 LYS 111 HG3 -0.58 0.11 -0.83 -0.04 1.46 0.12 2nnuA1 LYS 111 HD2 -2.29 -0.12 -0.17 -0.04 1.69 -0.93 2nnuA1 LYS 111 HD3 -0.79 0.02 -0.14 -0.04 1.68 0.73 2nnuA1 LYS 111 HE2 -1.27 -0.19 -0.14 -0.04 2.99 1.34 2nnuA1 LYS 111 HE3 -0.59 0.01 -0.42 -0.04 2.99 1.94 2nnuA1 LYS 112 H 0.14 0.76 0.33 -0.55 8.42 9.10 2nnuA1 LYS 112 HA 0.01 0.12 0.92 -0.75 4.32 4.61 2nnuA1 LYS 112 HB2 -0.20 0.01 0.04 -0.04 1.87 1.69 2nnuA1 LYS 112 HB3 -1.09 -0.04 0.09 -0.04 1.79 0.71 2nnuA1 LYS 112 HG2 -0.18 0.00 0.01 -0.04 1.46 1.26 2nnuA1 LYS 112 HG3 -0.13 0.00 -0.33 -0.04 1.46 0.96 2nnuA1 LYS 112 HD2 -0.63 -0.03 0.03 -0.04 1.69 1.02 2nnuA1 LYS 112 HD3 -0.92 -0.02 0.03 -0.04 1.68 0.73 2nnuA1 LYS 112 HE2 -1.38 -0.02 -0.11 -0.04 2.99 1.44 2nnuA1 LYS 112 HE3 -0.44 -0.05 -0.05 -0.04 2.99 2.41 2nnuA1 HIS 113 H -0.09 0.12 0.17 -0.55 8.41 8.07 2nnuA1 HIS 113 HA 0.14 0.07 0.38 -0.75 4.63 4.46 2nnuA1 HIS 113 HB2 0.23 -0.02 0.15 -0.04 3.26 3.58 2nnuA1 HIS 113 HB3 0.11 0.06 0.13 -0.04 3.20 3.46 2nnuA1 HIS 113 HD2 -0.43 0.03 -0.15 -0.04 6.97 6.37 2nnuA1 HIS 113 HE1 -0.13 0.02 0.02 -0.04 7.75 7.61 2nnuA1 GLY 114 H 0.25 -0.02 0.04 -0.55 8.43 8.16 2nnuA1 GLY 114 HA2 -0.35 0.35 0.73 -0.51 4.01 4.23 2nnuA1 GLY 114 HA3 -0.53 -0.01 0.28 -0.51 4.01 3.24 2nnuA1 TYR 115 H -0.54 0.67 0.36 -0.55 8.29 8.23 2nnuA1 TYR 115 HA -0.08 0.06 0.44 -0.75 4.56 4.23 2nnuA1 TYR 115 HB2 -0.02 -0.04 0.11 -0.04 3.06 3.07 2nnuA1 TYR 115 HB3 -0.01 0.08 -0.08 -0.04 2.98 2.92 2nnuA1 TYR 115 HD2 0.01 0.14 -0.24 -0.04 7.15 7.02 2nnuA1 TYR 115 HE2 0.04 0.03 -0.17 -0.04 6.85 6.71 2nnuA1 THR 116 H 0.12 0.12 0.14 -0.55 8.28 8.11 2nnuA1 THR 116 HA -0.06 0.30 0.72 -0.75 4.39 4.59 2nnuA1 THR 116 HB 0.08 -0.04 0.10 -0.04 4.32 4.42 2nnuA1 THR 116 HG23 0.17 -0.01 -0.15 -0.04 1.22 1.19 2nnuA1 VAL 117 H 0.01 0.67 0.38 -0.55 8.24 8.75 2nnuA1 VAL 117 HA 0.09 0.26 0.90 -0.75 4.13 4.63 2nnuA1 VAL 117 HB 0.10 -0.06 0.00 -0.04 2.12 2.13 2nnuA1 VAL 117 HG13 0.08 -0.01 -0.28 -0.04 0.97 0.72 2nnuA1 VAL 117 HG23 -0.00 -0.00 -0.14 -0.04 0.95 0.77 2nnuA1 GLU 118 H 0.02 0.66 0.34 -0.55 8.60 9.07 2nnuA1 GLU 118 HA -0.28 0.34 1.01 -0.75 4.29 4.61 2nnuA1 GLU 118 HB2 -0.25 -0.01 -0.03 -0.04 2.09 1.76 2nnuA1 GLU 118 HB3 -0.08 -0.04 0.16 -0.04 1.99 1.99 2nnuA1 GLU 118 HG2 -0.17 -0.07 -0.31 -0.04 2.34 1.75 2nnuA1 GLU 118 HG3 -0.44 0.10 -0.08 -0.04 2.34 1.88 2nnuA1 VAL 119 H -0.24 0.65 0.31 -0.55 8.24 8.41 2nnuA1 VAL 119 HA -0.31 0.30 1.12 -0.75 4.13 4.49 2nnuA1 VAL 119 HB -0.47 -0.05 0.10 -0.04 2.12 1.66 2nnuA1 VAL 119 HG13 -1.32 -0.01 -0.26 -0.04 0.97 -0.66 2nnuA1 VAL 119 HG23 -1.26 -0.01 -0.26 -0.04 0.95 -0.62 2nnuA1 GLN 120 H -0.13 0.57 0.28 -0.55 8.47 8.64 2nnuA1 GLN 120 HA -0.10 0.27 0.95 -0.75 4.36 4.72 2nnuA1 GLN 120 HB2 -0.01 0.00 -0.01 -0.04 2.15 2.09 2nnuA1 GLN 120 HB3 0.03 -0.10 0.11 -0.04 2.02 2.02 2nnuA1 GLN 120 HG2 0.03 -0.01 -0.36 -0.04 2.40 2.02 2nnuA1 GLN 120 HG3 -0.01 0.15 -0.25 -0.04 2.39 2.25 2nnuA1 GLN 120 HE21 0.01 0.00 -0.18 -0.04 6.97 6.75 2nnuA1 GLN 120 HE22 -0.02 0.04 -0.20 -0.04 7.69 7.47 2nnuA1 PHE 121 H 0.15 0.83 0.34 -0.55 8.34 9.11 2nnuA1 PHE 121 HA 0.23 0.06 0.76 -0.75 4.62 4.91 2nnuA1 PHE 121 HB2 0.06 0.13 0.17 -0.04 3.15 3.47 2nnuA1 PHE 121 HB3 0.15 -0.01 0.04 -0.04 3.06 3.20 2nnuA1 PHE 121 HD2 0.11 0.14 -0.06 -0.04 7.28 7.44 2nnuA1 PHE 121 HE2 -0.42 -0.02 -0.09 -0.04 7.38 6.81 2nnuA1 PHE 121 HZ -0.24 -0.04 -0.05 -0.04 7.32 6.95 2nnuA1 ASP 122 H 0.28 0.65 0.37 -0.55 8.40 9.15 2nnuA1 ASP 122 HA 0.13 0.03 0.33 -0.75 4.63 4.36 2nnuA1 ASP 122 HB2 0.20 -0.05 -0.02 -0.04 2.71 2.80 2nnuA1 ASP 122 HB3 0.13 0.08 0.03 -0.04 2.70 2.91 2nnuA1 GLY 123 H 0.09 0.12 -0.55 -0.55 8.43 7.54 2nnuA1 GLY 123 HA2 0.05 -0.02 0.14 -0.51 4.01 3.67 2nnuA1 GLY 123 HA3 0.05 0.06 0.17 -0.51 4.01 3.78 2nnuA1 ASP 124 H 0.08 0.51 -0.33 -0.55 8.40 8.11 2nnuA1 ASP 124 HA 0.03 0.14 0.96 -0.75 4.63 5.01 2nnuA1 ASP 124 HB2 0.08 0.16 0.10 -0.04 2.71 3.01 2nnuA1 ASP 124 HB3 0.04 -0.16 -0.04 -0.04 2.70 2.50 2nnuA1 ILE 125 H 0.01 0.22 0.09 -0.55 8.25 8.03 2nnuA1 ILE 125 HA -0.01 0.08 0.32 -0.75 4.18 3.81 2nnuA1 ILE 125 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 2nnuA1 ILE 125 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.41 2nnuA1 ILE 125 HG13 0.00 0.02 0.02 -0.04 1.21 1.21 2nnuA1 ILE 125 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2nnuA1 ILE 125 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 2nnuA1 CYS 126 H 0.01 0.06 -0.18 -0.55 8.50 7.84 2nnuA1 CYS 126 HA -0.01 0.10 0.38 -0.75 4.58 4.29 2nnuA1 CYS 126 HB2 -0.01 0.04 0.09 -0.04 2.97 3.06 2nnuA1 CYS 126 HB3 0.00 -0.03 0.07 -0.04 2.97 2.98 2nnuA1 ASN 127 H 0.02 0.33 -0.76 -0.55 8.53 7.58 2nnuA1 ASN 127 HA -0.05 0.19 0.79 -0.75 4.76 4.93 2nnuA1 ASN 127 HB2 0.06 -0.10 0.02 -0.04 2.88 2.82 2nnuA1 ASN 127 HB3 0.16 -0.02 0.29 -0.04 2.79 3.18 2nnuA1 ASN 127 HD21 0.10 0.39 -0.15 -0.04 7.03 7.33 2nnuA1 ASN 127 HD22 0.12 -0.08 -0.04 -0.04 7.74 7.70 2nnuA1 THR 128 H -0.03 0.32 -0.28 -0.55 8.28 7.74 2nnuA1 THR 128 HA -0.01 0.25 1.18 -0.75 4.39 5.06 2nnuA1 THR 128 HB -0.04 0.01 0.07 -0.04 4.32 4.32 2nnuA1 THR 128 HG23 -0.26 -0.02 -0.24 -0.04 1.22 0.65 2nnuA1 MET 129 H -0.06 0.56 0.35 -0.55 8.47 8.77 2nnuA1 MET 129 HA -0.14 0.17 0.88 -0.75 4.52 4.68 2nnuA1 MET 129 HB2 0.23 -0.01 0.12 -0.04 2.15 2.45 2nnuA1 MET 129 HB3 -0.61 0.02 -0.04 -0.04 2.03 1.36 2nnuA1 MET 129 HG2 -0.09 0.02 -0.17 -0.04 2.63 2.35 2nnuA1 MET 129 HG3 0.22 -0.05 -0.04 -0.04 2.56 2.64 2nnuA1 MET 129 HE3 -0.11 0.01 0.01 -0.04 2.10 1.97 2nnuA1 HIS 130 H -0.16 0.23 0.20 -0.55 8.41 8.13 2nnuA1 HIS 130 HA -0.15 0.25 0.98 -0.75 4.63 4.95 2nnuA1 HIS 130 HB2 -0.14 -0.02 0.13 -0.04 3.26 3.19 2nnuA1 HIS 130 HB3 -0.10 0.01 -0.00 -0.04 3.20 3.07 2nnuA1 HIS 130 HD2 -0.11 0.05 -0.17 -0.04 6.97 6.69 2nnuA1 HIS 130 HE1 -0.06 -0.02 -0.08 -0.04 7.75 7.54 2nnuA1 TYR 131 H 0.07 0.69 0.35 -0.55 8.29 8.85 2nnuA1 TYR 131 HA 0.06 0.19 0.94 -0.75 4.56 5.00 2nnuA1 TYR 131 HB2 0.06 -0.02 -0.10 -0.04 3.06 2.95 2nnuA1 TYR 131 HB3 0.11 0.04 -0.01 -0.04 2.98 3.07 2nnuA1 TYR 131 HD2 0.02 0.09 -0.12 -0.04 7.15 7.10 2nnuA1 TYR 131 HE2 -0.08 -0.01 -0.10 -0.04 6.85 6.62 2nnuA1 THR 132 H 0.14 0.20 0.13 -0.55 8.28 8.20 2nnuA1 THR 132 HA -0.29 0.27 1.02 -0.75 4.39 4.64 2nnuA1 THR 132 HB -0.17 0.03 0.10 -0.04 4.32 4.24 2nnuA1 THR 132 HG23 -1.33 0.01 -0.10 -0.04 1.22 -0.25 2nnuA1 ASN 133 H -0.65 0.57 0.30 -0.55 8.53 8.21 2nnuA1 ASN 133 HA -0.09 0.19 0.79 -0.75 4.76 4.90 2nnuA1 ASN 133 HB2 -0.34 -0.05 -0.06 -0.04 2.88 2.39 2nnuA1 ASN 133 HB3 -1.26 0.02 -0.11 -0.04 2.79 1.40 2nnuA1 ASN 133 HD21 0.06 -0.02 -0.68 -0.04 7.03 6.35 2nnuA1 ASN 133 HD22 0.09 -0.01 -0.24 -0.04 7.74 7.54 2nnuA1 TRP 134 H 0.19 0.21 0.10 -0.55 7.97 7.91 2nnuA1 TRP 134 HA 0.11 0.22 0.82 -0.75 4.62 5.02 2nnuA1 TRP 134 HB2 -0.02 -0.05 -0.12 -0.04 3.23 3.01 2nnuA1 TRP 134 HB3 0.04 0.11 -0.16 -0.04 3.23 3.18 2nnuA1 TRP 134 HD1 -0.17 -0.07 -0.10 -0.04 7.22 6.83 2nnuA1 TRP 134 HE1 -0.08 0.46 -0.07 -0.04 10.20 10.48 2nnuA1 TRP 134 HE3 0.04 -0.04 -0.53 -0.04 7.59 7.02 2nnuA1 TRP 134 HZ2 0.01 0.01 -0.12 -0.04 7.44 7.30 2nnuA1 TRP 134 HZ3 0.02 -0.12 -0.16 -0.04 7.13 6.84 2nnuA1 TRP 134 HH2 0.03 -0.07 -0.08 -0.04 7.19 7.03 2nnuA1 THR 135 H 0.46 0.54 0.28 -0.55 8.28 9.01 2nnuA1 THR 135 HA 0.21 0.10 0.78 -0.75 4.39 4.73 2nnuA1 THR 135 HB 0.15 -0.04 0.16 -0.04 4.32 4.54 2nnuA1 THR 135 HG23 0.21 0.04 0.07 -0.04 1.22 1.50 2nnuA1 HIS 136 H 0.40 0.39 -0.04 -0.55 8.41 8.61 2nnuA1 HIS 136 HA -0.12 0.24 0.91 -0.75 4.63 4.91 2nnuA1 HIS 136 HB2 0.16 -0.06 0.10 -0.04 3.26 3.42 2nnuA1 HIS 136 HB3 -0.18 -0.01 -0.06 -0.04 3.20 2.91 2nnuA1 HIS 136 HD2 -0.03 -0.02 -0.07 -0.04 6.97 6.81 2nnuA1 HIS 136 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.62 2nnuA1 ILE 137 H -0.28 0.65 0.27 -0.55 8.25 8.34 2nnuA1 ILE 137 HA -0.24 0.19 0.87 -0.75 4.18 4.24 2nnuA1 ILE 137 HB -0.32 -0.04 0.03 -0.04 1.89 1.52 2nnuA1 ILE 137 HG12 -0.32 0.09 -0.14 -0.04 1.49 1.08 2nnuA1 ILE 137 HG13 -0.01 -0.11 -0.45 -0.04 1.21 0.61 2nnuA1 ILE 137 HG23 -0.51 0.01 -0.22 -0.04 0.93 0.18 2nnuA1 ILE 137 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2nnuA1 TYR 138 H 0.03 0.80 0.23 -0.55 8.29 8.79 2nnuA1 TYR 138 HA -0.17 0.08 0.70 -0.75 4.56 4.42 2nnuA1 TYR 138 HB2 -0.03 0.06 0.12 -0.04 3.06 3.17 2nnuA1 TYR 138 HB3 -0.05 -0.04 -0.10 -0.04 2.98 2.75 2nnuA1 TYR 138 HD2 -0.13 0.09 -0.26 -0.04 7.15 6.81 2nnuA1 TYR 138 HE2 -0.36 -0.03 -0.16 -0.04 6.85 6.27 2nnuA1 ILE 139 H -0.20 0.78 0.37 -0.55 8.25 8.65 2nnuA1 ILE 139 HA -0.20 0.18 0.84 -0.75 4.18 4.25 2nnuA1 ILE 139 HB -0.49 -0.02 0.17 -0.04 1.89 1.51 2nnuA1 ILE 139 HG12 -0.48 0.08 -0.14 -0.04 1.49 0.90 2nnuA1 ILE 139 HG13 -0.51 0.02 -0.22 -0.04 1.21 0.45 2nnuA1 ILE 139 HG23 -0.39 -0.01 -0.19 -0.04 0.93 0.30 2nnuA1 ILE 139 HD13 -0.83 -0.02 -0.11 -0.04 0.88 -0.12 2nnuA1 CYS 140 H -0.07 0.29 0.19 -0.55 8.50 8.37 2nnuA1 CYS 140 HA 0.02 0.32 0.94 -0.75 4.58 5.11 2nnuA1 CYS 140 HB2 -0.01 0.01 0.16 -0.04 2.97 3.10 2nnuA1 CYS 140 HB3 0.00 0.05 -0.07 -0.04 2.97 2.91 2nnuA1 GLU 141 H 0.03 0.56 0.12 -0.55 8.60 8.76 2nnuA1 GLU 141 HA 0.02 0.12 0.75 -0.75 4.29 4.42 2nnuA1 GLU 141 HB2 0.07 -0.02 0.06 -0.04 2.09 2.16 2nnuA1 GLU 141 HB3 0.05 -0.03 0.00 -0.04 1.99 1.97 2nnuA1 GLU 141 HG2 0.05 0.01 -0.04 -0.04 2.34 2.33 2nnuA1 GLU 141 HG3 0.03 0.07 -0.53 -0.04 2.34 1.87 2nnuA1 GLU 142 H 0.01 0.17 0.07 -0.55 8.60 8.30 2nnuA1 GLU 142 HA 0.01 0.05 0.34 -0.75 4.29 3.93 2nnuA1 GLU 142 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2nnuA1 GLU 142 HB3 0.02 0.01 -0.48 -0.04 1.99 1.51 2nnuA1 GLU 142 HG2 0.02 -4.49 0.47 -0.04 2.34 -1.70 2nnuA1 GLU 142 HG3 0.01 0.10 0.10 -0.04 2.34 2.51 2nnuA1 ALA 143 H 0.02 0.12 0.23 -0.55 8.40 8.22 2nnuA1 ALA 143 HA 0.01 0.18 0.64 -0.75 4.34 4.42 2nnuA1 ALA 143 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2nnuA1 SER 144 H 0.03 0.47 -0.16 -0.55 8.46 8.26 2nnuA1 SER 144 HA 0.05 0.19 0.92 -0.75 4.49 4.90 2nnuA1 SER 144 HB2 0.07 0.00 0.05 -0.04 3.95 4.03 2nnuA1 SER 144 HB3 0.04 -0.05 0.01 -0.04 3.93 3.89 2nnuA1 VAL 145 H 0.12 0.20 0.18 -0.55 8.24 8.19 2nnuA1 VAL 145 HA 0.10 0.34 0.91 -0.75 4.13 4.73 2nnuA1 VAL 145 HB 0.42 -0.10 -0.07 -0.04 2.12 2.32 2nnuA1 VAL 145 HG13 0.21 -0.00 -0.26 -0.04 0.97 0.88 2nnuA1 VAL 145 HG23 0.13 0.02 -0.32 -0.04 0.95 0.74 2nnuA1 THR 146 H 0.05 0.69 0.27 -0.55 8.28 8.75 2nnuA1 THR 146 HA 0.25 0.13 0.91 -0.75 4.39 4.92 2nnuA1 THR 146 HB 0.09 -0.00 0.08 -0.04 4.32 4.45 2nnuA1 THR 146 HG23 0.12 0.02 -0.05 -0.04 1.22 1.28 2nnuA1 VAL 147 H 0.04 0.14 0.16 -0.55 8.24 8.03 2nnuA1 VAL 147 HA -0.52 0.31 0.97 -0.75 4.13 4.13 2nnuA1 VAL 147 HB -0.97 -0.05 -0.00 -0.04 2.12 1.06 2nnuA1 VAL 147 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.85 2nnuA1 VAL 147 HG23 -0.79 0.03 -0.12 -0.04 0.95 0.03 2nnuA1 VAL 148 H -0.34 0.67 0.41 -0.55 8.24 8.43 2nnuA1 VAL 148 HA -0.09 0.15 0.88 -0.75 4.13 4.31 2nnuA1 VAL 148 HB 0.01 -0.01 0.19 -0.04 2.12 2.26 2nnuA1 VAL 148 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 2nnuA1 VAL 148 HG23 -0.35 0.03 -0.11 -0.04 0.95 0.48 2nnuA1 GLU 149 H -0.04 0.09 0.22 -0.55 8.60 8.33 2nnuA1 GLU 149 HA -0.08 0.41 0.84 -0.75 4.29 4.71 2nnuA1 GLU 149 HB2 -0.09 -0.03 0.13 -0.04 2.09 2.06 2nnuA1 GLU 149 HB3 -0.03 -0.11 0.15 -0.04 1.99 1.96 2nnuA1 GLU 149 HG2 0.01 0.30 -0.11 -0.04 2.34 2.51 2nnuA1 GLU 149 HG3 -0.02 0.04 0.18 -0.04 2.34 2.50 2nnuA1 GLY 150 H 0.12 0.48 0.28 -0.55 8.43 8.76 2nnuA1 GLY 150 HA2 0.23 0.12 0.75 -0.51 4.01 4.60 2nnuA1 GLY 150 HA3 0.28 -0.08 0.42 -0.51 4.01 4.12 2nnuA1 GLN 151 H -0.25 0.73 0.48 -0.55 8.47 8.89 2nnuA1 GLN 151 HA -0.11 0.19 0.92 -0.75 4.36 4.60 2nnuA1 GLN 151 HB2 -1.73 -0.06 -0.04 -0.04 2.15 0.28 2nnuA1 GLN 151 HB3 -0.42 -0.02 0.04 -0.04 2.02 1.58 2nnuA1 GLN 151 HG2 -0.13 0.08 -0.28 -0.04 2.40 2.03 2nnuA1 GLN 151 HG3 -0.25 0.19 -0.17 -0.04 2.39 2.12 2nnuA1 GLN 151 HE21 0.08 -0.04 -0.04 -0.04 6.97 6.93 2nnuA1 GLN 151 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2nnuA1 VAL 152 H -0.03 0.23 0.18 -0.55 8.24 8.07 2nnuA1 VAL 152 HA 0.05 0.27 1.04 -0.75 4.13 4.73 2nnuA1 VAL 152 HB 0.08 0.01 -0.12 -0.04 2.12 2.05 2nnuA1 VAL 152 HG13 0.11 -0.01 -0.00 -0.04 0.97 1.03 2nnuA1 VAL 152 HG23 0.19 -0.00 -0.12 -0.04 0.95 0.98 2nnuA1 ASP 153 H 0.25 0.56 0.27 -0.55 8.40 8.92 2nnuA1 ASP 153 HA 0.21 0.20 0.29 -0.75 4.63 4.58 2nnuA1 ASP 153 HB2 0.24 -0.08 0.23 -0.04 2.71 3.06 2nnuA1 ASP 153 HB3 0.33 0.15 0.04 -0.04 2.70 3.18 2nnuA1 TYR 154 H 0.17 0.20 0.12 -0.55 8.29 8.23 2nnuA1 TYR 154 HA 0.17 0.11 0.31 -0.75 4.56 4.39 2nnuA1 TYR 154 HB2 -0.18 0.09 0.06 -0.04 3.06 2.99 2nnuA1 TYR 154 HB3 -0.67 -0.03 0.07 -0.04 2.98 2.30 2nnuA1 TYR 154 HD2 -0.47 0.01 -0.25 -0.04 7.15 6.39 2nnuA1 TYR 154 HE2 -0.69 0.17 0.00 -0.04 6.85 6.29 2nnuA1 TYR 155 H 0.21 0.00 -0.34 -0.55 8.29 7.62 2nnuA1 TYR 155 HA 0.27 0.13 0.36 -0.75 4.56 4.56 2nnuA1 TYR 155 HB2 -0.10 0.03 -0.03 -0.04 3.06 2.92 2nnuA1 TYR 155 HB3 -0.17 -0.01 0.05 -0.04 2.98 2.81 2nnuA1 TYR 155 HD2 0.15 -0.01 -0.01 -0.04 7.15 7.24 2nnuA1 TYR 155 HE2 0.10 0.03 -0.01 -0.04 6.85 6.93 2nnuA1 GLY 156 H 0.02 0.21 -0.14 -0.55 8.43 7.97 2nnuA1 GLY 156 HA2 -2.47 -0.01 0.26 -0.51 4.01 1.27 2nnuA1 GLY 156 HA3 -0.55 0.32 0.59 -0.51 4.01 3.86 2nnuA1 LEU 157 H -0.54 0.39 0.32 -0.55 8.37 7.99 2nnuA1 LEU 157 HA -0.26 0.35 1.06 -0.75 4.35 4.75 2nnuA1 LEU 157 HB2 -1.02 -0.11 0.13 -0.04 1.64 0.59 2nnuA1 LEU 157 HB3 -0.60 0.10 0.07 -0.04 1.64 1.17 2nnuA1 LEU 157 HG -0.28 -0.13 -0.14 -0.04 1.64 1.04 2nnuA1 LEU 157 HD13 0.07 0.01 -0.19 -0.04 0.93 0.78 2nnuA1 LEU 157 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 2nnuA1 TYR 158 H -0.44 0.66 0.38 -0.55 8.29 8.33 2nnuA1 TYR 158 HA -0.44 0.16 1.08 -0.75 4.56 4.60 2nnuA1 TYR 158 HB2 -0.70 0.10 -0.19 -0.04 3.06 2.23 2nnuA1 TYR 158 HB3 -1.53 -0.09 -0.39 -0.04 2.98 0.94 2nnuA1 TYR 158 HD2 -0.28 0.02 -0.38 -0.04 7.15 6.46 2nnuA1 TYR 158 HE2 -0.02 -0.01 -0.34 -0.04 6.85 6.44 2nnuA1 TYR 159 H -0.23 0.58 0.37 -0.55 8.29 8.46 2nnuA1 TYR 159 HA -0.04 0.25 0.62 -0.75 4.56 4.64 2nnuA1 TYR 159 HB2 0.03 -0.00 0.01 -0.04 3.06 3.05 2nnuA1 TYR 159 HB3 0.11 0.05 -0.07 -0.04 2.98 3.03 2nnuA1 TYR 159 HD2 0.11 -0.03 -0.36 -0.04 7.15 6.84 2nnuA1 TYR 159 HE2 0.01 0.00 -0.11 -0.04 6.85 6.71 2nnuA1 VAL 160 H 0.23 0.27 0.14 -0.55 8.24 8.33 2nnuA1 VAL 160 HA 0.15 0.34 0.82 -0.75 4.13 4.68 2nnuA1 VAL 160 HB 0.13 -0.00 0.09 -0.04 2.12 2.29 2nnuA1 VAL 160 HG13 0.08 -0.03 -0.34 -0.04 0.97 0.64 2nnuA1 VAL 160 HG23 0.18 -0.00 -0.22 -0.04 0.95 0.86 2nnuA1 HIS 161 H 0.24 0.70 0.16 -0.55 8.41 8.97 2nnuA1 HIS 161 HA 0.09 0.13 0.80 -0.75 4.63 4.89 2nnuA1 HIS 161 HB2 0.22 0.03 -0.13 -0.04 3.26 3.34 2nnuA1 HIS 161 HB3 0.23 0.04 0.07 -0.04 3.20 3.49 2nnuA1 HIS 161 HD2 0.08 0.01 -0.11 -0.04 6.97 6.90 2nnuA1 HIS 161 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.67 2nnuA1 GLU 162 H -0.09 0.20 0.08 -0.55 8.60 8.24 2nnuA1 GLU 162 HA -0.10 0.04 0.32 -0.75 4.29 3.79 2nnuA1 GLU 162 HB2 -0.23 0.15 -0.03 -0.04 2.09 1.95 2nnuA1 GLU 162 HB3 -0.14 0.02 0.16 -0.04 1.99 2.00 2nnuA1 GLU 162 HG2 -0.29 0.01 0.02 -0.04 2.34 2.05 2nnuA1 GLU 162 HG3 -1.28 -0.06 -0.20 -0.04 2.34 0.76 2nnuA1 GLY 163 H 0.02 0.04 -0.32 -0.55 8.43 7.62 2nnuA1 GLY 163 HA2 0.02 -0.01 0.18 -0.51 4.01 3.70 2nnuA1 GLY 163 HA3 0.00 0.11 0.32 -0.51 4.01 3.94 2nnuA1 ILE 164 H 0.04 0.39 -0.49 -0.55 8.25 7.64 2nnuA1 ILE 164 HA 0.01 0.15 0.84 -0.75 4.18 4.43 2nnuA1 ILE 164 HB 0.06 0.10 0.10 -0.04 1.89 2.10 2nnuA1 ILE 164 HG12 0.01 -0.03 -0.06 -0.04 1.49 1.37 2nnuA1 ILE 164 HG13 0.00 0.07 -0.26 -0.04 1.21 0.98 2nnuA1 ILE 164 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.71 2nnuA1 ILE 164 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 2nnuA1 ARG 165 H -0.00 0.19 0.13 -0.55 8.46 8.23 2nnuA1 ARG 165 HA -0.01 0.22 0.76 -0.75 4.34 4.56 2nnuA1 ARG 165 HB2 -0.04 -0.01 -0.03 -0.04 1.90 1.78 2nnuA1 ARG 165 HB3 -0.05 -0.01 0.13 -0.04 1.80 1.84 2nnuA1 ARG 165 HG2 -0.28 -0.03 -0.44 -0.04 1.67 0.88 2nnuA1 ARG 165 HG3 -0.31 0.03 -0.21 -0.04 1.67 1.14 2nnuA1 ARG 165 HD2 -0.10 -0.00 -0.08 -0.04 3.22 3.00 2nnuA1 ARG 165 HD3 -0.62 -0.05 -0.16 -0.04 3.22 2.36 2nnuA1 THR 166 H -0.24 0.73 0.35 -0.55 8.28 8.57 2nnuA1 THR 166 HA -0.07 0.13 0.82 -0.75 4.39 4.52 2nnuA1 THR 166 HB -0.92 -0.01 0.11 -0.04 4.32 3.45 2nnuA1 THR 166 HG23 -0.10 0.00 -0.23 -0.04 1.22 0.85 2nnuA1 TYR 167 H 0.14 0.17 0.13 -0.55 8.29 8.18 2nnuA1 TYR 167 HA -0.13 0.16 0.89 -0.75 4.56 4.72 2nnuA1 TYR 167 HB2 -0.11 -0.02 0.07 -0.04 3.06 2.97 2nnuA1 TYR 167 HB3 -0.17 0.04 -0.15 -0.04 2.98 2.66 2nnuA1 TYR 167 HD2 -0.18 0.08 -0.15 -0.04 7.15 6.85 2nnuA1 TYR 167 HE2 -0.15 -0.05 -0.21 -0.04 6.85 6.39 2nnuA1 PHE 168 H -0.45 0.53 0.36 -0.55 8.34 8.24 2nnuA1 PHE 168 HA 0.04 0.20 0.92 -0.75 4.62 5.02 2nnuA1 PHE 168 HB2 0.09 -0.08 0.09 -0.04 3.15 3.22 2nnuA1 PHE 168 HB3 0.09 0.03 -0.04 -0.04 3.06 3.09 2nnuA1 PHE 168 HD2 0.11 -0.03 -0.25 -0.04 7.28 7.07 2nnuA1 PHE 168 HE2 0.19 0.10 -0.19 -0.04 7.38 7.43 2nnuA1 PHE 168 HZ 0.16 -0.09 -0.01 -0.04 7.32 7.34 2nnuA1 VAL 169 H -0.43 0.36 0.27 -0.55 8.24 7.90 2nnuA1 VAL 169 HA -0.04 0.18 0.55 -0.75 4.13 4.07 2nnuA1 VAL 169 HB -0.44 -0.16 0.14 -0.04 2.12 1.62 2nnuA1 VAL 169 HG13 -0.46 -0.01 -0.18 -0.04 0.97 0.28 2nnuA1 VAL 169 HG23 0.17 0.03 -0.10 -0.04 0.95 1.01 2nnuA1 GLN 170 H -0.12 0.27 0.05 -0.55 8.47 8.12 2nnuA1 GLN 170 HA -0.34 0.29 0.97 -0.75 4.36 4.53 2nnuA1 GLN 170 HB2 -0.09 -0.01 0.14 -0.04 2.15 2.15 2nnuA1 GLN 170 HB3 -0.13 -0.03 0.08 -0.04 2.02 1.89 2nnuA1 GLN 170 HG2 -0.28 0.04 -0.07 -0.04 2.40 2.06 2nnuA1 GLN 170 HG3 -0.08 -0.01 -0.34 -0.04 2.39 1.92 2nnuA1 GLN 170 HE21 -0.06 0.02 -0.03 -0.04 6.97 6.86 2nnuA1 GLN 170 HE22 -0.03 0.07 -0.08 -0.04 7.69 7.60 2nnuA1 PHE 171 H -0.56 0.75 0.25 -0.55 8.34 8.22 2nnuA1 PHE 171 HA -0.31 0.03 0.25 -0.75 4.62 3.84 2nnuA1 PHE 171 HB2 -0.99 0.12 -0.01 -0.04 3.15 2.22 2nnuA1 PHE 171 HB3 -1.16 -0.03 -0.03 -0.04 3.06 1.81 2nnuA1 PHE 171 HD2 -0.47 0.15 -0.20 -0.04 7.28 6.72 2nnuA1 PHE 171 HE2 -0.61 0.11 -0.18 -0.04 7.38 6.65 2nnuA1 PHE 171 HZ -0.22 0.03 -0.25 -0.04 7.32 6.85 2nnuA1 LYS 172 H -0.06 0.16 -0.22 -0.55 8.42 7.75 2nnuA1 LYS 172 HA -0.02 0.07 0.39 -0.75 4.32 4.01 2nnuA1 LYS 172 HB2 0.23 0.05 0.05 -0.04 1.87 2.15 2nnuA1 LYS 172 HB3 0.38 0.02 0.08 -0.04 1.79 2.23 2nnuA1 LYS 172 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.33 2nnuA1 LYS 172 HG3 0.03 0.06 -0.28 -0.04 1.46 1.23 2nnuA1 LYS 172 HD2 0.10 0.03 -0.05 -0.04 1.69 1.72 2nnuA1 LYS 172 HD3 0.11 -0.00 -0.01 -0.04 1.68 1.73 2nnuA1 LYS 172 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2nnuA1 LYS 172 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 2nnuA1 ASP 173 H -0.05 0.40 -0.33 -0.55 8.40 7.87 2nnuA1 ASP 173 HA -0.04 0.07 0.41 -0.75 4.63 4.32 2nnuA1 ASP 173 HB2 -0.01 0.09 0.16 -0.04 2.71 2.91 2nnuA1 ASP 173 HB3 -0.03 0.02 0.02 -0.04 2.70 2.67 2nnuA1 ASP 174 H -0.03 0.21 -0.08 -0.55 8.40 7.95 2nnuA1 ASP 174 HA -0.24 0.11 0.60 -0.75 4.63 4.34 2nnuA1 ASP 174 HB2 0.13 0.05 0.10 -0.04 2.71 2.95 2nnuA1 ASP 174 HB3 0.05 0.01 0.00 -0.04 2.70 2.72 2nnuA1 ALA 175 H -0.24 0.45 -0.10 -0.55 8.40 7.96 2nnuA1 ALA 175 HA -0.53 -0.02 0.45 -0.75 4.34 3.48 2nnuA1 ALA 175 HB3 0.26 0.07 0.08 -0.04 1.41 1.78 2nnuA1 GLU 176 H -0.07 0.46 -0.31 -0.55 8.60 8.13 2nnuA1 GLU 176 HA -0.00 0.07 0.27 -0.75 4.29 3.87 2nnuA1 GLU 176 HB2 -0.06 0.13 0.15 -0.04 2.09 2.27 2nnuA1 GLU 176 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.87 2nnuA1 GLU 176 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 2nnuA1 GLU 176 HG3 0.05 0.07 0.04 -0.04 2.34 2.47 2nnuA1 LYS 177 H -0.26 0.18 -0.36 -0.55 8.42 7.42 2nnuA1 LYS 177 HA -0.22 0.03 0.45 -0.75 4.32 3.83 2nnuA1 LYS 177 HB2 -0.34 0.05 0.14 -0.04 1.87 1.68 2nnuA1 LYS 177 HB3 -0.87 0.06 0.19 -0.04 1.79 1.13 2nnuA1 LYS 177 HG2 -0.73 0.01 -0.07 -0.04 1.46 0.64 2nnuA1 LYS 177 HG3 -0.31 -0.04 0.05 -0.04 1.46 1.12 2nnuA1 LYS 177 HD2 -0.39 -0.01 0.00 -0.04 1.69 1.25 2nnuA1 LYS 177 HD3 -0.99 -0.01 -0.01 -0.04 1.68 0.63 2nnuA1 LYS 177 HE2 -0.12 -0.01 -0.00 -0.04 2.99 2.81 2nnuA1 LYS 177 HE3 -0.15 -0.00 0.00 -0.04 2.99 2.80 2nnuA1 TYR 178 H -0.25 0.39 -0.08 -0.55 8.29 7.80 2nnuA1 TYR 178 HA -0.07 0.16 0.61 -0.75 4.56 4.50 2nnuA1 TYR 178 HB2 -0.39 0.03 0.03 -0.04 3.06 2.69 2nnuA1 TYR 178 HB3 -0.12 -0.07 0.02 -0.04 2.98 2.77 2nnuA1 TYR 178 HD2 -0.26 0.02 -0.06 -0.04 7.15 6.81 2nnuA1 TYR 178 HE2 -0.06 -0.04 -0.02 -0.04 6.85 6.69 2nnuA1 SER 179 H -0.03 0.64 0.11 -0.55 8.46 8.64 2nnuA1 SER 179 HA 0.09 0.14 0.83 -0.75 4.49 4.79 2nnuA1 SER 179 HB2 0.10 -0.06 0.02 -0.04 3.95 3.96 2nnuA1 SER 179 HB3 0.13 0.26 0.14 -0.04 3.93 4.42 2nnuA1 LYS 180 H 0.09 0.10 0.17 -0.55 8.42 8.23 2nnuA1 LYS 180 HA 0.05 0.24 0.79 -0.75 4.32 4.65 2nnuA1 LYS 180 HB2 0.06 -0.04 0.10 -0.04 1.87 1.95 2nnuA1 LYS 180 HB3 0.05 -0.00 0.16 -0.04 1.79 1.96 2nnuA1 LYS 180 HG2 0.04 0.08 -0.03 -0.04 1.46 1.51 2nnuA1 LYS 180 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 2nnuA1 LYS 180 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 2nnuA1 LYS 180 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2nnuA1 LYS 180 HE2 0.04 0.02 0.02 -0.04 2.99 3.04 2nnuA1 LYS 180 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 2nnuA1 ASN 181 H 0.14 0.08 -0.16 -0.55 8.53 8.05 2nnuA1 ASN 181 HA 0.11 0.22 0.79 -0.75 4.76 5.13 2nnuA1 ASN 181 HB2 0.18 0.02 0.09 -0.04 2.88 3.12 2nnuA1 ASN 181 HB3 0.14 -0.25 0.06 -0.04 2.79 2.70 2nnuA1 ASN 181 HD21 0.05 0.05 -0.01 -0.04 7.03 7.08 2nnuA1 ASN 181 HD22 0.06 -0.06 0.02 -0.04 7.74 7.73 2nnuA1 LYS 182 H 0.12 0.19 0.10 -0.55 8.42 8.27 2nnuA1 LYS 182 HA 0.52 0.22 0.80 -0.75 4.32 5.10 2nnuA1 LYS 182 HB2 0.10 0.01 0.12 -0.04 1.87 2.05 2nnuA1 LYS 182 HB3 0.11 -0.02 0.20 -0.04 1.79 2.03 2nnuA1 LYS 182 HG2 0.36 0.04 -0.02 -0.04 1.46 1.80 2nnuA1 LYS 182 HG3 0.17 0.03 -0.13 -0.04 1.46 1.50 2nnuA1 LYS 182 HD2 0.15 0.04 -0.03 -0.04 1.69 1.81 2nnuA1 LYS 182 HD3 0.13 0.00 0.01 -0.04 1.68 1.78 2nnuA1 LYS 182 HE2 0.30 -0.02 0.04 -0.04 2.99 3.28 2nnuA1 LYS 182 HE3 0.35 -0.04 0.02 -0.04 2.99 3.28 2nnuA1 VAL 183 H 0.19 0.08 -0.30 -0.55 8.24 7.66 2nnuA1 VAL 183 HA -0.26 0.23 1.04 -0.75 4.13 4.38 2nnuA1 VAL 183 HB 0.05 -0.04 0.11 -0.04 2.12 2.19 2nnuA1 VAL 183 HG13 -0.07 0.02 0.00 -0.04 0.97 0.88 2nnuA1 VAL 183 HG23 -0.03 -0.00 -0.09 -0.04 0.95 0.79 2nnuA1 TRP 184 H -0.35 0.31 0.23 -0.55 7.97 7.61 2nnuA1 TRP 184 HA -0.06 0.10 0.74 -0.75 4.62 4.65 2nnuA1 TRP 184 HB2 -0.59 0.03 -0.09 -0.04 3.23 2.54 2nnuA1 TRP 184 HB3 -0.18 -0.00 -0.19 -0.04 3.23 2.81 2nnuA1 TRP 184 HD1 -0.46 -0.03 -0.41 -0.04 7.22 6.28 2nnuA1 TRP 184 HE1 -0.97 0.53 0.04 -0.04 10.20 9.76 2nnuA1 TRP 184 HE3 0.29 0.00 -0.50 -0.04 7.59 7.35 2nnuA1 TRP 184 HZ2 -0.22 0.00 -0.04 -0.04 7.44 7.14 2nnuA1 TRP 184 HZ3 0.18 -0.00 -0.06 -0.04 7.13 7.21 2nnuA1 TRP 184 HH2 0.13 -0.06 -0.04 -0.04 7.19 7.18 2nnuA1 GLU 185 H 0.05 0.49 0.29 -0.55 8.60 8.89 2nnuA1 GLU 185 HA 0.05 0.28 0.94 -0.75 4.29 4.81 2nnuA1 GLU 185 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 2nnuA1 GLU 185 HB3 -0.15 0.02 -0.03 -0.04 1.99 1.79 2nnuA1 GLU 185 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 2nnuA1 GLU 185 HG3 0.03 -0.09 -0.35 -0.04 2.34 1.89 2nnuA1 VAL 186 H -0.02 0.60 0.31 -0.55 8.24 8.58 2nnuA1 VAL 186 HA -0.17 0.23 0.95 -0.75 4.13 4.39 2nnuA1 VAL 186 HB 0.05 -0.12 0.12 -0.04 2.12 2.13 2nnuA1 VAL 186 HG13 0.00 0.01 -0.24 -0.04 0.97 0.70 2nnuA1 VAL 186 HG23 0.06 0.03 -0.11 -0.04 0.95 0.90 2nnuA1 HIS 187 H 0.03 0.96 0.40 -0.55 8.41 9.26 2nnuA1 HIS 187 HA 0.00 0.24 1.05 -0.75 4.63 5.17 2nnuA1 HIS 187 HB2 -0.06 -0.01 0.24 -0.04 3.26 3.40 2nnuA1 HIS 187 HB3 -0.01 -0.06 0.04 -0.04 3.20 3.12 2nnuA1 HIS 187 HD2 -0.10 0.09 -0.16 -0.04 6.97 6.76 2nnuA1 HIS 187 HE1 -0.01 0.01 -0.12 -0.04 7.75 7.58 2nnuA1 ALA 188 H 0.07 0.38 0.18 -0.55 8.40 8.49 2nnuA1 ALA 188 HA 0.15 0.23 0.96 -0.75 4.34 4.94 2nnuA1 ALA 188 HB3 0.15 0.01 -0.03 -0.04 1.41 1.50 2nnuA1 GLY 189 H 0.09 -0.00 0.03 -0.55 8.43 8.00 2nnuA1 GLY 189 HA2 0.05 0.00 0.27 -0.51 4.01 3.82 2nnuA1 GLY 189 HA3 0.02 0.28 0.81 -0.51 4.01 4.61 2nnuA1 GLY 190 H 0.05 0.11 0.09 -0.55 8.43 8.14 2nnuA1 GLY 190 HA2 0.03 0.02 0.37 -0.51 4.01 3.91 2nnuA1 GLY 190 HA3 0.01 0.21 0.69 -0.51 4.01 4.41 2nnuA1 GLN 191 H 0.03 0.11 -0.43 -0.55 8.47 7.64 2nnuA1 GLN 191 HA 0.02 0.24 0.66 -0.75 4.36 4.52 2nnuA1 GLN 191 HB2 0.01 0.04 -0.16 -0.04 2.15 2.01 2nnuA1 GLN 191 HB3 0.02 0.00 -0.06 -0.04 2.02 1.93 2nnuA1 GLN 191 HG2 -0.00 -0.34 0.23 -0.04 2.40 2.24 2nnuA1 GLN 191 HG3 0.00 0.06 0.13 -0.04 2.39 2.55 2nnuA1 GLN 191 HE21 0.00 -0.02 0.03 -0.04 6.97 6.93 2nnuA1 GLN 191 HE22 -0.01 0.00 0.08 -0.04 7.69 7.72 2nnuA1 VAL 192 H -0.02 0.22 0.16 -0.55 8.24 8.05 2nnuA1 VAL 192 HA -0.18 0.38 1.08 -0.75 4.13 4.65 2nnuA1 VAL 192 HB -0.14 -0.04 -0.09 -0.04 2.12 1.81 2nnuA1 VAL 192 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.83 2nnuA1 VAL 192 HG23 -0.40 0.01 -0.17 -0.04 0.95 0.35 2nnuA1 ILE 193 H -0.08 0.65 0.32 -0.55 8.25 8.59 2nnuA1 ILE 193 HA 0.00 0.18 1.00 -0.75 4.18 4.62 2nnuA1 ILE 193 HB 0.13 -0.05 0.07 -0.04 1.89 1.99 2nnuA1 ILE 193 HG12 0.05 0.06 -0.18 -0.04 1.49 1.38 2nnuA1 ILE 193 HG13 0.04 0.01 -0.22 -0.04 1.21 1.00 2nnuA1 ILE 193 HG23 0.13 0.01 -0.09 -0.04 0.93 0.94 2nnuA1 ILE 193 HD13 0.13 -0.00 -0.27 -0.04 0.88 0.70 2nnuA1 LEU 194 H -0.04 0.19 0.13 -0.55 8.37 8.10 2nnuA1 LEU 194 HA -0.03 0.18 0.85 -0.75 4.35 4.59 2nnuA1 LEU 194 HB2 -0.11 0.05 -0.01 -0.04 1.64 1.53 2nnuA1 LEU 194 HB3 -0.12 0.01 0.09 -0.04 1.64 1.58 2nnuA1 LEU 194 HG -0.06 -0.06 -0.26 -0.04 1.64 1.23 2nnuA1 LEU 194 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 2nnuA1 LEU 194 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.73 2nnuA1 CYS 195 H -0.29 0.12 0.19 -0.55 8.50 7.97 2nnuA1 CYS 195 HA -1.90 0.06 0.40 -0.75 4.58 2.39 2nnuA1 CYS 195 HB2 -0.44 -0.02 0.23 -0.04 2.97 2.69 2nnuA1 CYS 195 HB3 -0.33 0.02 0.19 -0.04 2.97 2.80 2nnuA1 PRO 196 HA -0.20 0.15 0.55 -0.51 4.44 4.43 2nnuA1 PRO 196 HB2 -0.09 0.01 0.09 -0.04 2.28 2.25 2nnuA1 PRO 196 HB3 -0.16 0.02 0.14 -0.04 2.02 1.98 2nnuA1 PRO 196 HG2 -0.14 0.02 0.03 -0.04 2.03 1.90 2nnuA1 PRO 196 HG3 -0.26 -0.05 0.09 -0.04 2.03 1.78 2nnuA1 PRO 196 HD2 -0.85 0.06 0.22 -0.04 3.68 3.07 2nnuA1 PRO 196 HD3 -1.32 0.14 0.24 -0.04 3.65 2.68 2nnuA1 THR 197 H -0.26 0.06 -0.27 -0.55 8.28 7.27 2nnuA1 THR 197 HA -0.07 0.20 0.82 -0.75 4.39 4.59 2nnuA1 THR 197 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 2nnuA1 THR 197 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.06 2nnuA1 SER 198 H 0.00 0.08 0.12 -0.55 8.46 8.11 2nnuA1 SER 198 HA -0.14 0.10 0.44 -0.75 4.49 4.13 2nnuA1 SER 198 HB2 0.17 -0.02 0.07 -0.04 3.95 4.13 2nnuA1 SER 198 HB3 -0.24 0.04 0.02 -0.04 3.93 3.72 2nnuA1 VAL 199 H -0.35 0.19 0.19 -0.55 8.24 7.72 2nnuA1 VAL 199 HA -0.04 0.14 0.82 -0.75 4.13 4.29 2nnuA1 VAL 199 HB -0.17 -0.01 0.10 -0.04 2.12 1.99 2nnuA1 VAL 199 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 2nnuA1 VAL 199 HG23 -0.13 0.05 -0.11 -0.04 0.95 0.71 2nnuA1 PHE 200 H 0.13 0.28 0.05 -0.55 8.34 8.25 2nnuA1 PHE 200 HA -0.01 0.23 0.65 -0.75 4.62 4.73 2nnuA1 PHE 200 HB2 -0.01 0.01 0.02 -0.04 3.15 3.13 2nnuA1 PHE 200 HB3 -0.01 0.04 0.03 -0.04 3.06 3.08 2nnuA1 PHE 200 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.09 2nnuA1 PHE 200 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.19 2nnuA1 PHE 200 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18