============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 6 1.040 147.711 15.908 1.337 -99.200 -91.000 TRP6 6 1.020 147.447 13.788 0.254 -99.200 -91.000 TYR 13 0.840 141.069 12.319 2.736 -99.200 -91.000 TYR 16 0.840 142.336 6.285 7.364 -99.200 -91.000 HIS 17 0.900 146.183 14.072 9.545 -99.200 -91.000 TRP 21 1.040 146.958 9.512 5.737 -99.200 -91.000 TRP6 21 1.020 147.825 11.742 5.691 -99.200 -91.000 PHE 32 1.000 145.330 -9.501 0.380 -99.200 -91.000 TRP 46 1.040 142.137 8.378 1.779 -99.200 -91.000 TRP6 46 1.020 143.872 6.747 1.514 -99.200 -91.000 TYR 56 0.840 136.838 -5.634 0.314 -99.200 -91.000 PHE 60 1.000 135.030 -8.378 -1.561 -99.200 -91.000 HIS 61 0.900 135.924 -9.045 8.780 -99.200 -91.000 PHE 63 1.000 131.481 -14.979 0.910 -99.200 -91.000 HIS 88 0.900 129.253 -3.835 -8.151 -99.200 -91.000 TYR 102 0.840 148.362 -12.037 1.675 -99.200 -91.000 PHE 112 1.000 152.151 -8.088 0.022 -99.200 -91.000 PHE 115 1.000 158.622 -8.295 -1.801 -99.200 -91.000 TRP 117 1.040 157.728 -2.985 7.243 -99.200 -91.000 TRP6 117 1.020 158.087 -0.681 7.800 -99.200 -91.000 PHE 119 1.000 160.903 -4.184 -3.235 -99.200 -91.000 HIS 122 0.900 163.050 -3.054 10.272 -99.200 -91.000 PHE 154 1.000 148.885 -8.251 -5.520 -99.200 -91.000 PHE 156 1.000 145.035 -3.833 -8.376 -99.200 -91.000 TYR 163 0.840 153.648 9.241 -1.904 -99.200 -91.000 PHE 165 1.000 150.882 -1.210 0.501 -99.200 -91.000 HIS 175 0.900 150.552 13.114 8.163 -99.200 -91.000 TYR 182 0.840 157.376 15.513 10.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkuA12 MET 1 HA 0.02 -0.06 0.22 -0.75 4.52 3.95 1nkuA12 MET 1 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 1nkuA12 MET 1 HB3 0.02 0.04 -0.02 -0.04 2.03 2.03 1nkuA12 MET 1 HG2 0.02 0.04 0.08 -0.04 2.63 2.73 1nkuA12 MET 1 HG3 0.01 -0.04 0.06 -0.04 2.56 2.55 1nkuA12 MET 1 HE3 0.04 0.05 0.07 -0.04 2.10 2.21 1nkuA12 GLU 2 H 0.03 0.15 0.17 -0.55 8.60 8.41 1nkuA12 GLU 2 HA 0.02 0.15 0.90 -0.75 4.29 4.61 1nkuA12 GLU 2 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 1nkuA12 GLU 2 HB3 0.05 0.32 0.13 -0.04 1.99 2.46 1nkuA12 GLU 2 HG2 0.05 0.05 -0.11 -0.04 2.34 2.29 1nkuA12 GLU 2 HG3 0.03 -0.04 0.09 -0.04 2.34 2.37 1nkuA12 ARG 3 H 0.00 0.21 0.20 -0.55 8.46 8.32 1nkuA12 ARG 3 HA 0.01 0.08 0.87 -0.75 4.34 4.54 1nkuA12 ARG 3 HB2 -0.22 0.03 0.04 -0.04 1.90 1.70 1nkuA12 ARG 3 HB3 -0.07 0.04 -0.16 -0.04 1.80 1.57 1nkuA12 ARG 3 HG2 -0.05 -0.05 0.10 -0.04 1.67 1.63 1nkuA12 ARG 3 HG3 -0.11 0.04 -0.19 -0.04 1.67 1.37 1nkuA12 ARG 3 HD2 -0.11 -0.01 -0.07 -0.04 3.22 3.00 1nkuA12 ARG 3 HD3 -0.06 0.02 -0.04 -0.04 3.22 3.11 1nkuA12 CYS 4 H -0.03 0.14 0.03 -0.55 8.50 8.09 1nkuA12 CYS 4 HA 0.06 0.21 0.84 -0.75 4.58 4.93 1nkuA12 CYS 4 HB2 0.27 0.10 -0.00 -0.04 2.97 3.29 1nkuA12 CYS 4 HB3 0.23 0.02 -0.28 -0.04 2.97 2.90 1nkuA12 GLY 5 H 0.10 0.25 0.13 -0.55 8.43 8.37 1nkuA12 GLY 5 HA2 -1.45 0.12 0.33 -0.51 4.01 2.50 1nkuA12 GLY 5 HA3 -0.87 0.21 0.79 -0.51 4.01 3.63 1nkuA12 TRP 6 H 0.07 0.06 -0.18 -0.55 7.97 7.37 1nkuA12 TRP 6 HA -0.10 0.03 0.23 -0.75 4.62 4.02 1nkuA12 TRP 6 HB2 -0.14 0.02 0.05 -0.04 3.23 3.12 1nkuA12 TRP 6 HB3 -0.07 -0.03 0.06 -0.04 3.23 3.15 1nkuA12 TRP 6 HD1 -0.01 -0.02 0.00 -0.04 7.22 7.16 1nkuA12 TRP 6 HE1 0.20 0.15 0.00 -0.04 10.20 10.51 1nkuA12 TRP 6 HE3 -0.09 -0.05 -0.06 -0.04 7.59 7.35 1nkuA12 TRP 6 HZ2 0.32 0.11 -0.03 -0.04 7.44 7.81 1nkuA12 TRP 6 HZ3 0.01 -0.08 -0.03 -0.04 7.13 7.00 1nkuA12 TRP 6 HH2 0.12 -0.00 -0.05 -0.04 7.19 7.22 1nkuA12 VAL 7 H -0.50 -0.09 -1.50 -0.55 8.24 5.60 1nkuA12 VAL 7 HA -0.38 -0.04 0.41 -0.75 4.13 3.37 1nkuA12 VAL 7 HB -0.32 -0.03 -0.14 -0.04 2.12 1.58 1nkuA12 VAL 7 HG13 -1.36 -0.00 -0.08 -0.04 0.97 -0.52 1nkuA12 VAL 7 HG23 -0.33 -0.00 -0.14 -0.04 0.95 0.44 1nkuA12 SER 8 H -0.07 0.05 0.20 -0.55 8.46 8.10 1nkuA12 SER 8 HA -0.04 0.19 0.71 -0.75 4.49 4.60 1nkuA12 SER 8 HB2 0.00 -0.07 0.19 -0.04 3.95 4.03 1nkuA12 SER 8 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 1nkuA12 GLN 9 H -0.00 0.07 0.17 -0.55 8.47 8.16 1nkuA12 GLN 9 HA -0.01 0.23 0.70 -0.75 4.36 4.52 1nkuA12 GLN 9 HB2 0.01 -0.02 -0.00 -0.04 2.15 2.10 1nkuA12 GLN 9 HB3 0.00 -0.07 0.12 -0.04 2.02 2.03 1nkuA12 GLN 9 HG2 -0.01 0.17 -0.07 -0.04 2.40 2.44 1nkuA12 GLN 9 HG3 -0.00 -0.10 -0.49 -0.04 2.39 1.76 1nkuA12 GLN 9 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 1nkuA12 GLN 9 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1nkuA12 ASP 10 H 0.01 0.17 0.09 -0.55 8.40 8.12 1nkuA12 ASP 10 HA 0.02 0.08 0.43 -0.75 4.63 4.40 1nkuA12 ASP 10 HB2 0.04 0.01 -0.31 -0.04 2.71 2.41 1nkuA12 ASP 10 HB3 0.08 -0.02 0.54 -0.04 2.70 3.26 1nkuA12 PRO 11 HA 0.00 0.10 0.28 -0.51 4.44 4.31 1nkuA12 PRO 11 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 1nkuA12 PRO 11 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 1nkuA12 PRO 11 HG2 0.00 0.09 0.07 -0.04 2.03 2.16 1nkuA12 PRO 11 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 1nkuA12 PRO 11 HD2 0.01 0.14 0.21 -0.04 3.68 3.99 1nkuA12 PRO 11 HD3 0.00 0.04 0.23 -0.04 3.65 3.88 1nkuA12 LEU 12 H 0.02 0.04 -0.71 -0.55 8.37 7.18 1nkuA12 LEU 12 HA 0.03 0.10 0.39 -0.75 4.35 4.11 1nkuA12 LEU 12 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 1nkuA12 LEU 12 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.63 1nkuA12 LEU 12 HG -0.04 0.02 -0.13 -0.04 1.64 1.45 1nkuA12 LEU 12 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1nkuA12 LEU 12 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.75 1nkuA12 TYR 13 H 0.11 0.43 -0.07 -0.55 8.29 8.21 1nkuA12 TYR 13 HA 0.01 0.07 0.43 -0.75 4.56 4.30 1nkuA12 TYR 13 HB2 -0.05 0.03 0.19 -0.04 3.06 3.18 1nkuA12 TYR 13 HB3 -0.14 0.04 0.00 -0.04 2.98 2.84 1nkuA12 TYR 13 HD2 -0.17 -0.00 0.08 -0.04 7.15 7.02 1nkuA12 TYR 13 HE2 -0.64 -0.01 0.01 -0.04 6.85 6.17 1nkuA12 ILE 14 H 0.05 0.16 -0.25 -0.55 8.25 7.66 1nkuA12 ILE 14 HA -0.11 0.08 0.38 -0.75 4.18 3.78 1nkuA12 ILE 14 HB -0.04 -0.08 0.05 -0.04 1.89 1.79 1nkuA12 ILE 14 HG12 -0.23 0.03 -0.02 -0.04 1.49 1.24 1nkuA12 ILE 14 HG13 -0.19 -0.02 -0.10 -0.04 1.21 0.86 1nkuA12 ILE 14 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 1nkuA12 ILE 14 HD13 -0.10 0.01 -0.10 -0.04 0.88 0.65 1nkuA12 ALA 15 H 0.05 0.73 -0.13 -0.55 8.40 8.51 1nkuA12 ALA 15 HA 0.05 0.01 0.35 -0.75 4.34 3.99 1nkuA12 ALA 15 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 1nkuA12 TYR 16 H 0.20 0.39 -0.35 -0.55 8.29 7.97 1nkuA12 TYR 16 HA 0.08 -0.04 0.48 -0.75 4.56 4.33 1nkuA12 TYR 16 HB2 0.05 -0.03 0.15 -0.04 3.06 3.19 1nkuA12 TYR 16 HB3 0.08 0.08 0.14 -0.04 2.98 3.24 1nkuA12 TYR 16 HD2 0.07 -0.06 -0.01 -0.04 7.15 7.10 1nkuA12 TYR 16 HE2 0.36 -0.07 0.04 -0.04 6.85 7.13 1nkuA12 HIS 17 H 0.15 0.39 -0.16 -0.55 8.41 8.25 1nkuA12 HIS 17 HA 0.07 0.04 0.29 -0.75 4.63 4.28 1nkuA12 HIS 17 HB2 -0.62 -0.06 0.08 -0.04 3.26 2.62 1nkuA12 HIS 17 HB3 -0.17 0.01 0.19 -0.04 3.20 3.19 1nkuA12 HIS 17 HD2 -0.71 -0.09 -0.23 -0.04 6.97 5.89 1nkuA12 HIS 17 HE1 0.23 -0.01 -0.16 -0.04 7.75 7.76 1nkuA12 ASP 18 H 0.17 0.72 -0.09 -0.55 8.40 8.66 1nkuA12 ASP 18 HA 0.29 0.01 0.37 -0.75 4.63 4.55 1nkuA12 ASP 18 HB2 0.07 0.02 0.05 -0.04 2.71 2.81 1nkuA12 ASP 18 HB3 0.08 -0.05 -0.02 -0.04 2.70 2.67 1nkuA12 ASN 19 H 0.05 0.52 -0.26 -0.55 8.53 8.29 1nkuA12 ASN 19 HA 0.01 -0.02 0.53 -0.75 4.76 4.53 1nkuA12 ASN 19 HB2 -0.06 -0.02 0.27 -0.04 2.88 3.03 1nkuA12 ASN 19 HB3 -0.02 -0.11 0.05 -0.04 2.79 2.67 1nkuA12 ASN 19 HD21 0.06 -0.07 -0.10 -0.04 7.03 6.88 1nkuA12 ASN 19 HD22 0.04 -0.13 -0.02 -0.04 7.74 7.59 1nkuA12 GLU 20 H -0.28 0.29 0.17 -0.55 8.60 8.24 1nkuA12 GLU 20 HA -0.08 0.11 0.80 -0.75 4.29 4.37 1nkuA12 GLU 20 HB2 -0.29 -0.07 0.10 -0.04 2.09 1.78 1nkuA12 GLU 20 HB3 -0.11 -0.02 0.05 -0.04 1.99 1.87 1nkuA12 GLU 20 HG2 -0.04 0.13 -0.05 -0.04 2.34 2.33 1nkuA12 GLU 20 HG3 -0.07 -0.12 -0.53 -0.04 2.34 1.58 1nkuA12 TRP 21 H -0.03 0.07 0.01 -0.55 7.97 7.47 1nkuA12 TRP 21 HA -0.02 0.04 0.50 -0.75 4.62 4.38 1nkuA12 TRP 21 HB2 -0.15 0.22 -0.13 -0.04 3.23 3.13 1nkuA12 TRP 21 HB3 -0.24 0.05 0.02 -0.04 3.23 3.02 1nkuA12 TRP 21 HD1 0.15 -0.01 -0.01 -0.04 7.22 7.31 1nkuA12 TRP 21 HE1 -0.61 -0.09 -0.13 -0.04 10.20 9.32 1nkuA12 TRP 21 HE3 -1.09 0.09 -0.00 -0.04 7.59 6.55 1nkuA12 TRP 21 HZ2 -0.51 -0.03 -0.01 -0.04 7.44 6.84 1nkuA12 TRP 21 HZ3 -1.70 -0.11 -0.09 -0.04 7.13 5.19 1nkuA12 TRP 21 HH2 -0.45 -0.09 0.07 -0.04 7.19 6.68 1nkuA12 GLY 22 H -0.10 0.53 0.16 -0.55 8.43 8.47 1nkuA12 GLY 22 HA2 -0.35 0.11 -0.16 -0.51 4.01 3.10 1nkuA12 GLY 22 HA3 -0.56 0.02 0.77 -0.51 4.01 3.73 1nkuA12 VAL 23 H -0.11 -0.16 -0.12 -0.55 8.24 7.31 1nkuA12 VAL 23 HA -0.09 0.03 0.48 -0.75 4.13 3.80 1nkuA12 VAL 23 HB -0.03 0.01 0.05 -0.04 2.12 2.11 1nkuA12 VAL 23 HG13 -0.06 -0.03 0.03 -0.04 0.97 0.87 1nkuA12 VAL 23 HG23 -0.03 -0.01 0.09 -0.04 0.95 0.96 1nkuA12 PRO 24 HA 0.17 -0.12 0.22 -0.51 4.44 4.20 1nkuA12 PRO 24 HB2 0.09 -0.02 0.03 -0.04 2.28 2.34 1nkuA12 PRO 24 HB3 0.33 -0.02 0.03 -0.04 2.02 2.32 1nkuA12 PRO 24 HG2 0.03 0.01 0.08 -0.04 2.03 2.10 1nkuA12 PRO 24 HG3 0.10 0.01 0.08 -0.04 2.03 2.18 1nkuA12 PRO 24 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 1nkuA12 PRO 24 HD3 -0.05 0.30 0.31 -0.04 3.65 4.17 1nkuA12 GLU 25 H 0.20 0.10 0.10 -0.55 8.60 8.45 1nkuA12 GLU 25 HA 0.11 0.17 0.92 -0.75 4.29 4.73 1nkuA12 GLU 25 HB2 0.04 0.25 0.02 -0.04 2.09 2.36 1nkuA12 GLU 25 HB3 0.08 -0.06 0.05 -0.04 1.99 2.02 1nkuA12 GLU 25 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.33 1nkuA12 GLU 25 HG3 0.10 -0.48 0.05 -0.04 2.34 1.97 1nkuA12 THR 26 H 0.13 0.20 0.13 -0.55 8.28 8.18 1nkuA12 THR 26 HA 0.33 0.22 0.77 -0.75 4.39 4.95 1nkuA12 THR 26 HB 0.09 -0.01 0.11 -0.04 4.32 4.47 1nkuA12 THR 26 HG23 0.03 0.03 -0.22 -0.04 1.22 1.02 1nkuA12 ASP 27 H 0.14 0.09 -0.06 -0.55 8.40 8.01 1nkuA12 ASP 27 HA 0.12 0.16 0.72 -0.75 4.63 4.89 1nkuA12 ASP 27 HB2 0.09 0.03 0.18 -0.04 2.71 2.97 1nkuA12 ASP 27 HB3 0.09 -0.10 0.07 -0.04 2.70 2.72 1nkuA12 SER 28 H 0.18 0.30 0.21 -0.55 8.46 8.60 1nkuA12 SER 28 HA 0.30 0.08 0.37 -0.75 4.49 4.49 1nkuA12 SER 28 HB2 0.25 0.08 0.13 -0.04 3.95 4.37 1nkuA12 SER 28 HB3 0.41 0.02 0.11 -0.04 3.93 4.43 1nkuA12 LYS 29 H 0.14 0.09 -0.18 -0.55 8.42 7.91 1nkuA12 LYS 29 HA 0.08 0.10 0.38 -0.75 4.32 4.13 1nkuA12 LYS 29 HB2 0.09 -0.04 0.11 -0.04 1.87 1.98 1nkuA12 LYS 29 HB3 0.06 0.09 -0.05 -0.04 1.79 1.84 1nkuA12 LYS 29 HG2 0.06 0.07 0.02 -0.04 1.46 1.56 1nkuA12 LYS 29 HG3 0.07 0.03 0.04 -0.04 1.46 1.56 1nkuA12 LYS 29 HD2 0.10 -0.05 -0.03 -0.04 1.69 1.67 1nkuA12 LYS 29 HD3 0.10 -0.01 0.03 -0.04 1.68 1.76 1nkuA12 LYS 29 HE2 0.08 0.04 0.01 -0.04 2.99 3.08 1nkuA12 LYS 29 HE3 0.07 0.02 0.02 -0.04 2.99 3.05 1nkuA12 LYS 30 H 0.08 0.05 -0.24 -0.55 8.42 7.76 1nkuA12 LYS 30 HA -0.00 0.09 0.37 -0.75 4.32 4.02 1nkuA12 LYS 30 HB2 0.05 0.02 0.08 -0.04 1.87 1.99 1nkuA12 LYS 30 HB3 0.02 0.09 -0.02 -0.04 1.79 1.84 1nkuA12 LYS 30 HG2 0.02 0.06 -0.00 -0.04 1.46 1.49 1nkuA12 LYS 30 HG3 0.05 -0.13 0.04 -0.04 1.46 1.38 1nkuA12 LYS 30 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1nkuA12 LYS 30 HD3 0.05 -0.06 0.04 -0.04 1.68 1.67 1nkuA12 LYS 30 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1nkuA12 LYS 30 HE3 0.04 0.05 -0.01 -0.04 2.99 3.03 1nkuA12 LEU 31 H 0.11 0.41 -0.24 -0.55 8.37 8.10 1nkuA12 LEU 31 HA -0.04 0.08 0.39 -0.75 4.35 4.03 1nkuA12 LEU 31 HB2 0.28 -0.05 0.09 -0.04 1.64 1.91 1nkuA12 LEU 31 HB3 0.46 0.00 -0.07 -0.04 1.64 1.99 1nkuA12 LEU 31 HG 0.09 -0.04 -0.07 -0.04 1.64 1.57 1nkuA12 LEU 31 HD13 0.26 0.03 -0.26 -0.04 0.93 0.92 1nkuA12 LEU 31 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 1nkuA12 PHE 32 H 0.14 0.75 -0.11 -0.55 8.34 8.57 1nkuA12 PHE 32 HA -0.41 0.01 0.38 -0.75 4.62 3.85 1nkuA12 PHE 32 HB2 -0.73 -0.07 0.08 -0.04 3.15 2.39 1nkuA12 PHE 32 HB3 -0.42 0.09 0.20 -0.04 3.06 2.88 1nkuA12 PHE 32 HD2 -0.44 0.00 -0.02 -0.04 7.28 6.79 1nkuA12 PHE 32 HE2 0.00 0.04 -0.12 -0.04 7.38 7.26 1nkuA12 PHE 32 HZ -0.04 0.02 -0.21 -0.04 7.32 7.05 1nkuA12 GLU 33 H -0.12 0.56 -0.16 -0.55 8.60 8.33 1nkuA12 GLU 33 HA -0.70 0.00 0.38 -0.75 4.29 3.21 1nkuA12 GLU 33 HB2 -0.15 0.11 0.08 -0.04 2.09 2.10 1nkuA12 GLU 33 HB3 -0.26 -0.05 0.00 -0.04 1.99 1.64 1nkuA12 GLU 33 HG2 -0.11 -0.04 -0.01 -0.04 2.34 2.15 1nkuA12 GLU 33 HG3 0.00 0.19 0.10 -0.04 2.34 2.59 1nkuA12 MET 34 H -0.14 0.36 -0.53 -0.55 8.47 7.60 1nkuA12 MET 34 HA -0.17 -0.02 0.36 -0.75 4.52 3.94 1nkuA12 MET 34 HB2 -0.18 0.11 0.14 -0.04 2.15 2.18 1nkuA12 MET 34 HB3 -0.15 0.11 0.18 -0.04 2.03 2.13 1nkuA12 MET 34 HG2 -0.54 0.04 0.02 -0.04 2.63 2.10 1nkuA12 MET 34 HG3 -0.08 -0.07 -0.14 -0.04 2.56 2.23 1nkuA12 MET 34 HE3 -0.14 -0.02 -0.03 -0.04 2.10 1.87 1nkuA12 ILE 35 H 0.17 0.46 -0.07 -0.55 8.25 8.26 1nkuA12 ILE 35 HA 0.25 0.01 0.37 -0.75 4.18 4.06 1nkuA12 ILE 35 HB -0.03 0.00 0.09 -0.04 1.89 1.92 1nkuA12 ILE 35 HG12 -0.34 0.00 -0.06 -0.04 1.49 1.05 1nkuA12 ILE 35 HG13 0.14 0.01 0.02 -0.04 1.21 1.34 1nkuA12 ILE 35 HG23 -0.18 0.02 -0.05 -0.04 0.93 0.68 1nkuA12 ILE 35 HD13 -0.26 -0.01 -0.04 -0.04 0.88 0.53 1nkuA12 CYS 36 H -0.29 0.35 -0.43 -0.55 8.50 7.58 1nkuA12 CYS 36 HA -0.05 0.04 0.39 -0.75 4.58 4.20 1nkuA12 CYS 36 HB2 -0.55 0.11 0.15 -0.04 2.97 2.64 1nkuA12 CYS 36 HB3 -0.41 -0.06 -0.01 -0.04 2.97 2.45 1nkuA12 LEU 37 H -0.35 0.65 -0.04 -0.55 8.37 8.09 1nkuA12 LEU 37 HA -0.42 0.01 0.46 -0.75 4.35 3.64 1nkuA12 LEU 37 HB2 -0.36 0.17 0.13 -0.04 1.64 1.54 1nkuA12 LEU 37 HB3 -0.38 -0.08 -0.04 -0.04 1.64 1.10 1nkuA12 LEU 37 HG -0.61 -0.06 0.01 -0.04 1.64 0.94 1nkuA12 LEU 37 HD13 -0.93 0.03 -0.05 -0.04 0.93 -0.06 1nkuA12 LEU 37 HD23 -0.41 -0.00 -0.02 -0.04 0.89 0.42 1nkuA12 GLU 38 H -0.11 0.64 -0.22 -0.55 8.60 8.36 1nkuA12 GLU 38 HA -0.06 -0.06 0.32 -0.75 4.29 3.73 1nkuA12 GLU 38 HB2 0.14 0.18 0.12 -0.04 2.09 2.49 1nkuA12 GLU 38 HB3 0.15 -0.10 -0.01 -0.04 1.99 2.00 1nkuA12 GLU 38 HG2 0.04 0.19 0.00 -0.04 2.34 2.53 1nkuA12 GLU 38 HG3 0.24 -0.03 -0.12 -0.04 2.34 2.40 1nkuA12 GLY 39 H -0.16 0.41 -0.53 -0.55 8.43 7.61 1nkuA12 GLY 39 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1nkuA12 GLY 39 HA3 -0.69 0.08 0.26 -0.51 4.01 3.15 1nkuA12 GLN 40 H -0.24 0.50 -0.46 -0.55 8.47 7.73 1nkuA12 GLN 40 HA -0.16 -0.00 0.36 -0.75 4.36 3.81 1nkuA12 GLN 40 HB2 -0.22 0.15 0.10 -0.04 2.15 2.14 1nkuA12 GLN 40 HB3 -0.17 -0.11 -0.02 -0.04 2.02 1.68 1nkuA12 GLN 40 HG2 -0.20 -0.06 0.01 -0.04 2.40 2.10 1nkuA12 GLN 40 HG3 -0.28 0.09 0.10 -0.04 2.39 2.25 1nkuA12 GLN 40 HE21 -0.23 0.01 -0.05 -0.04 6.97 6.66 1nkuA12 GLN 40 HE22 -0.21 -0.03 -0.06 -0.04 7.69 7.36 1nkuA12 GLN 41 H -0.09 0.37 -0.24 -0.55 8.47 7.96 1nkuA12 GLN 41 HA -0.02 -0.13 0.06 -0.75 4.36 3.51 1nkuA12 GLN 41 HB2 0.04 -0.04 0.01 -0.04 2.15 2.12 1nkuA12 GLN 41 HB3 0.08 0.13 0.01 -0.04 2.02 2.20 1nkuA12 GLN 41 HG2 0.11 0.01 -0.27 -0.04 2.40 2.22 1nkuA12 GLN 41 HG3 0.16 -0.15 -0.17 -0.04 2.39 2.20 1nkuA12 GLN 41 HE21 0.15 -0.04 -0.19 -0.04 6.97 6.85 1nkuA12 GLN 41 HE22 0.22 0.02 -0.18 -0.04 7.69 7.70 1nkuA12 ALA 42 H 0.00 0.33 -0.50 -0.55 8.40 7.68 1nkuA12 ALA 42 HA 0.05 -0.13 0.34 -0.75 4.34 3.85 1nkuA12 ALA 42 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1nkuA12 GLY 43 H 0.04 0.05 0.26 -0.55 8.43 8.22 1nkuA12 GLY 43 HA2 0.02 -0.08 0.45 -0.51 4.01 3.89 1nkuA12 GLY 43 HA3 0.00 0.07 0.64 -0.51 4.01 4.21 1nkuA12 LEU 44 H -0.00 0.41 -0.98 -0.55 8.37 7.25 1nkuA12 LEU 44 HA -0.01 0.06 0.63 -0.75 4.35 4.27 1nkuA12 LEU 44 HB2 -0.05 0.22 -0.10 -0.04 1.64 1.67 1nkuA12 LEU 44 HB3 -0.05 -0.32 0.11 -0.04 1.64 1.34 1nkuA12 LEU 44 HG -0.08 -0.01 -0.02 -0.04 1.64 1.49 1nkuA12 LEU 44 HD13 -0.05 -0.04 0.01 -0.04 0.93 0.81 1nkuA12 LEU 44 HD23 -0.04 0.10 -0.20 -0.04 0.89 0.71 1nkuA12 SER 45 H -0.02 0.10 0.17 -0.55 8.46 8.16 1nkuA12 SER 45 HA 0.12 0.28 0.88 -0.75 4.49 5.01 1nkuA12 SER 45 HB2 0.07 0.17 -0.08 -0.04 3.95 4.07 1nkuA12 SER 45 HB3 0.04 -0.15 0.08 -0.04 3.93 3.86 1nkuA12 TRP 46 H 0.32 0.26 0.14 -0.55 7.97 8.15 1nkuA12 TRP 46 HA -0.13 0.09 0.35 -0.75 4.62 4.18 1nkuA12 TRP 46 HB2 0.09 0.07 0.14 -0.04 3.23 3.49 1nkuA12 TRP 46 HB3 -0.12 -0.03 0.10 -0.04 3.23 3.14 1nkuA12 TRP 46 HD1 -1.83 -0.05 -0.21 -0.04 7.22 5.09 1nkuA12 TRP 46 HE1 -0.67 0.07 -0.02 -0.04 10.20 9.54 1nkuA12 TRP 46 HE3 0.07 -0.05 -0.00 -0.04 7.59 7.56 1nkuA12 TRP 46 HZ2 0.00 0.08 -0.01 -0.04 7.44 7.47 1nkuA12 TRP 46 HZ3 0.08 0.00 -0.05 -0.04 7.13 7.12 1nkuA12 TRP 46 HH2 0.09 0.03 -0.02 -0.04 7.19 7.24 1nkuA12 ILE 47 H 0.05 0.10 -0.20 -0.55 8.25 7.65 1nkuA12 ILE 47 HA -0.36 0.09 0.40 -0.75 4.18 3.55 1nkuA12 ILE 47 HB 0.04 0.03 0.12 -0.04 1.89 2.04 1nkuA12 ILE 47 HG12 0.01 0.03 0.02 -0.04 1.49 1.52 1nkuA12 ILE 47 HG13 -0.08 -0.00 -0.03 -0.04 1.21 1.06 1nkuA12 ILE 47 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.78 1nkuA12 ILE 47 HD13 -0.10 0.00 0.06 -0.04 0.88 0.79 1nkuA12 THR 48 H -0.08 0.11 -0.26 -0.55 8.28 7.50 1nkuA12 THR 48 HA -0.10 0.05 0.46 -0.75 4.39 4.05 1nkuA12 THR 48 HB -0.08 -0.01 0.19 -0.04 4.32 4.38 1nkuA12 THR 48 HG23 -0.08 0.01 0.01 -0.04 1.22 1.12 1nkuA12 VAL 49 H -0.26 0.49 -0.16 -0.55 8.24 7.76 1nkuA12 VAL 49 HA -0.25 0.01 0.38 -0.75 4.13 3.51 1nkuA12 VAL 49 HB -0.66 0.12 0.10 -0.04 2.12 1.63 1nkuA12 VAL 49 HG13 -0.49 0.00 -0.14 -0.04 0.97 0.30 1nkuA12 VAL 49 HG23 -0.23 0.02 -0.17 -0.04 0.95 0.53 1nkuA12 LEU 50 H -0.53 0.49 -0.15 -0.55 8.37 7.63 1nkuA12 LEU 50 HA -0.43 0.04 0.37 -0.75 4.35 3.58 1nkuA12 LEU 50 HB2 -0.34 0.04 0.11 -0.04 1.64 1.41 1nkuA12 LEU 50 HB3 -0.31 -0.00 0.02 -0.04 1.64 1.30 1nkuA12 LEU 50 HG -1.01 0.23 0.10 -0.04 1.64 0.93 1nkuA12 LEU 50 HD13 -0.41 -0.01 -0.04 -0.04 0.93 0.43 1nkuA12 LEU 50 HD23 -0.93 -0.00 -0.02 -0.04 0.89 -0.10 1nkuA12 LYS 51 H -0.20 0.35 -0.24 -0.55 8.42 7.77 1nkuA12 LYS 51 HA -0.09 0.05 0.45 -0.75 4.32 3.98 1nkuA12 LYS 51 HB2 -0.09 0.07 0.21 -0.04 1.87 2.02 1nkuA12 LYS 51 HB3 -0.06 -0.00 0.04 -0.04 1.79 1.73 1nkuA12 LYS 51 HG2 -0.07 -0.03 0.04 -0.04 1.46 1.36 1nkuA12 LYS 51 HG3 -0.11 0.14 0.11 -0.04 1.46 1.57 1nkuA12 LYS 51 HD2 -0.06 0.00 0.03 -0.04 1.69 1.62 1nkuA12 LYS 51 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 1nkuA12 LYS 51 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1nkuA12 LYS 51 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 1nkuA12 LYS 52 H -0.12 0.50 0.03 -0.55 8.42 8.28 1nkuA12 LYS 52 HA -0.03 0.03 0.45 -0.75 4.32 4.01 1nkuA12 LYS 52 HB2 -0.11 0.10 0.14 -0.04 1.87 1.96 1nkuA12 LYS 52 HB3 -0.04 -0.11 0.10 -0.04 1.79 1.70 1nkuA12 LYS 52 HG2 -0.04 0.02 0.06 -0.04 1.46 1.46 1nkuA12 LYS 52 HG3 -0.07 0.09 0.13 -0.04 1.46 1.56 1nkuA12 LYS 52 HD2 -0.09 0.00 0.02 -0.04 1.69 1.58 1nkuA12 LYS 52 HD3 -0.05 -0.14 0.06 -0.04 1.68 1.50 1nkuA12 LYS 52 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.88 1nkuA12 LYS 52 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.86 1nkuA12 ARG 53 H -0.16 0.63 -0.41 -0.55 8.46 7.97 1nkuA12 ARG 53 HA -0.11 -0.07 0.36 -0.75 4.34 3.77 1nkuA12 ARG 53 HB2 -0.30 0.03 0.05 -0.04 1.90 1.64 1nkuA12 ARG 53 HB3 -0.20 0.20 0.19 -0.04 1.80 1.95 1nkuA12 ARG 53 HG2 -0.09 -0.01 -0.27 -0.04 1.67 1.26 1nkuA12 ARG 53 HG3 -0.18 -0.08 0.01 -0.04 1.67 1.38 1nkuA12 ARG 53 HD2 -0.33 -0.02 -0.07 -0.04 3.22 2.77 1nkuA12 ARG 53 HD3 -0.23 0.03 -0.03 -0.04 3.22 2.95 1nkuA12 GLU 54 H -0.06 0.50 -0.33 -0.55 8.60 8.17 1nkuA12 GLU 54 HA 0.02 -0.00 0.44 -0.75 4.29 3.99 1nkuA12 GLU 54 HB2 -0.01 0.17 0.19 -0.04 2.09 2.40 1nkuA12 GLU 54 HB3 0.01 -0.07 0.06 -0.04 1.99 1.95 1nkuA12 GLU 54 HG2 -0.05 0.24 0.16 -0.04 2.34 2.65 1nkuA12 GLU 54 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.30 1nkuA12 ASN 55 H 0.01 0.30 -0.15 -0.55 8.53 8.14 1nkuA12 ASN 55 HA 0.04 0.01 0.45 -0.75 4.76 4.49 1nkuA12 ASN 55 HB2 0.04 0.07 0.23 -0.04 2.88 3.18 1nkuA12 ASN 55 HB3 0.04 -0.02 0.07 -0.04 2.79 2.83 1nkuA12 ASN 55 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.97 1nkuA12 ASN 55 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.68 1nkuA12 TYR 56 H 0.14 0.87 -0.07 -0.55 8.29 8.68 1nkuA12 TYR 56 HA 0.22 -0.02 0.38 -0.75 4.56 4.38 1nkuA12 TYR 56 HB2 -0.08 -0.03 0.05 -0.04 3.06 2.96 1nkuA12 TYR 56 HB3 -0.07 0.22 0.18 -0.04 2.98 3.27 1nkuA12 TYR 56 HD2 -0.20 0.03 -0.16 -0.04 7.15 6.78 1nkuA12 TYR 56 HE2 -1.04 0.00 -0.11 -0.04 6.85 5.66 1nkuA12 ARG 57 H 0.20 0.57 -0.21 -0.55 8.46 8.46 1nkuA12 ARG 57 HA 0.15 -0.09 0.40 -0.75 4.34 4.05 1nkuA12 ARG 57 HB2 0.11 0.21 0.13 -0.04 1.90 2.31 1nkuA12 ARG 57 HB3 0.18 -0.06 0.04 -0.04 1.80 1.92 1nkuA12 ARG 57 HG2 0.13 -0.08 0.01 -0.04 1.67 1.69 1nkuA12 ARG 57 HG3 0.13 0.26 0.09 -0.04 1.67 2.11 1nkuA12 ARG 57 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 1nkuA12 ARG 57 HD3 0.06 0.02 0.00 -0.04 3.22 3.27 1nkuA12 ALA 58 H 0.07 0.38 -0.40 -0.55 8.40 7.90 1nkuA12 ALA 58 HA 0.04 -0.01 0.38 -0.75 4.34 4.01 1nkuA12 ALA 58 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1nkuA12 CYS 59 H -0.03 0.37 -0.16 -0.55 8.50 8.13 1nkuA12 CYS 59 HA -0.10 0.12 0.72 -0.75 4.58 4.56 1nkuA12 CYS 59 HB2 -0.60 -0.01 -0.05 -0.04 2.97 2.28 1nkuA12 CYS 59 HB3 -0.29 -0.03 0.03 -0.04 2.97 2.65 1nkuA12 PHE 60 H -0.15 0.70 0.14 -0.55 8.34 8.47 1nkuA12 PHE 60 HA -0.10 0.09 0.53 -0.75 4.62 4.39 1nkuA12 PHE 60 HB2 -1.35 0.12 0.00 -0.04 3.15 1.88 1nkuA12 PHE 60 HB3 -0.31 -0.02 -0.11 -0.04 3.06 2.59 1nkuA12 PHE 60 HD2 -0.57 0.12 0.05 -0.04 7.28 6.84 1nkuA12 PHE 60 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.25 1nkuA12 PHE 60 HZ 0.00 -0.07 -0.05 -0.04 7.32 7.16 1nkuA12 HIS 61 H 0.13 0.31 -0.02 -0.55 8.41 8.29 1nkuA12 HIS 61 HA 0.10 -0.04 0.26 -0.75 4.63 4.20 1nkuA12 HIS 61 HB2 0.07 -0.12 0.20 -0.04 3.26 3.37 1nkuA12 HIS 61 HB3 0.04 0.10 0.06 -0.04 3.20 3.35 1nkuA12 HIS 61 HD2 0.05 0.00 -0.03 -0.04 6.97 6.94 1nkuA12 HIS 61 HE1 0.04 -0.04 -0.00 -0.04 7.75 7.70 1nkuA12 GLN 62 H 0.13 0.25 -0.50 -0.55 8.47 7.80 1nkuA12 GLN 62 HA -0.05 0.00 0.39 -0.75 4.36 3.94 1nkuA12 GLN 62 HB2 0.15 0.13 0.01 -0.04 2.15 2.40 1nkuA12 GLN 62 HB3 -0.07 -0.07 0.02 -0.04 2.02 1.87 1nkuA12 GLN 62 HG2 -0.07 -0.07 0.01 -0.04 2.40 2.24 1nkuA12 GLN 62 HG3 0.01 0.12 0.03 -0.04 2.39 2.51 1nkuA12 GLN 62 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.89 1nkuA12 GLN 62 HE22 -0.02 -0.03 0.04 -0.04 7.69 7.63 1nkuA12 PHE 63 H 0.27 0.18 -0.59 -0.55 8.34 7.65 1nkuA12 PHE 63 HA -0.00 0.03 0.69 -0.75 4.62 4.59 1nkuA12 PHE 63 HB2 -0.14 0.09 0.22 -0.04 3.15 3.28 1nkuA12 PHE 63 HB3 -0.02 -0.09 0.12 -0.04 3.06 3.03 1nkuA12 PHE 63 HD2 -0.09 0.07 -0.05 -0.04 7.28 7.17 1nkuA12 PHE 63 HE2 -0.07 -0.03 -0.02 -0.04 7.38 7.21 1nkuA12 PHE 63 HZ -0.07 -0.04 -0.02 -0.04 7.32 7.15 1nkuA12 ASP 64 H 0.05 0.33 -0.28 -0.55 8.40 7.96 1nkuA12 ASP 64 HA 0.17 0.12 0.29 -0.75 4.63 4.46 1nkuA12 ASP 64 HB2 0.05 0.04 0.13 -0.04 2.71 2.88 1nkuA12 ASP 64 HB3 0.08 -0.23 0.02 -0.04 2.70 2.53 1nkuA12 PRO 65 HA 0.20 0.12 0.37 -0.51 4.44 4.62 1nkuA12 PRO 65 HB2 0.01 0.04 -0.04 -0.04 2.28 2.24 1nkuA12 PRO 65 HB3 0.14 0.05 0.09 -0.04 2.02 2.26 1nkuA12 PRO 65 HG2 0.06 0.00 0.07 -0.04 2.03 2.13 1nkuA12 PRO 65 HG3 0.07 0.04 0.07 -0.04 2.03 2.16 1nkuA12 PRO 65 HD2 0.11 0.09 0.23 -0.04 3.68 4.07 1nkuA12 PRO 65 HD3 0.15 0.19 0.15 -0.04 3.65 4.10 1nkuA12 VAL 66 H 0.08 0.09 -0.37 -0.55 8.24 7.49 1nkuA12 VAL 66 HA 0.06 0.10 0.38 -0.75 4.13 3.91 1nkuA12 VAL 66 HB 0.04 -0.03 0.03 -0.04 2.12 2.12 1nkuA12 VAL 66 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 1nkuA12 VAL 66 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1nkuA12 LYS 67 H 0.08 0.18 -0.27 -0.55 8.42 7.86 1nkuA12 LYS 67 HA 0.07 0.07 0.30 -0.75 4.32 4.01 1nkuA12 LYS 67 HB2 0.13 0.18 -0.07 -0.04 1.87 2.07 1nkuA12 LYS 67 HB3 0.15 -0.03 -0.05 -0.04 1.79 1.82 1nkuA12 LYS 67 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.38 1nkuA12 LYS 67 HG3 -0.00 -0.08 -0.01 -0.04 1.46 1.33 1nkuA12 LYS 67 HD2 -0.27 0.06 0.08 -0.04 1.69 1.52 1nkuA12 LYS 67 HD3 -0.26 -0.02 0.00 -0.04 1.68 1.36 1nkuA12 LYS 67 HE2 -0.18 -0.00 0.02 -0.04 2.99 2.78 1nkuA12 LYS 67 HE3 -0.08 -0.03 -0.00 -0.04 2.99 2.83 1nkuA12 VAL 68 H 0.17 0.41 -0.35 -0.55 8.24 7.93 1nkuA12 VAL 68 HA 0.16 -0.02 0.37 -0.75 4.13 3.88 1nkuA12 VAL 68 HB 0.21 0.07 0.12 -0.04 2.12 2.47 1nkuA12 VAL 68 HG13 0.23 -0.03 -0.09 -0.04 0.97 1.04 1nkuA12 VAL 68 HG23 0.33 0.01 -0.02 -0.04 0.95 1.23 1nkuA12 ALA 69 H 0.11 0.45 -0.31 -0.55 8.40 8.11 1nkuA12 ALA 69 HA 0.08 0.08 0.51 -0.75 4.34 4.26 1nkuA12 ALA 69 HB3 0.06 0.00 -0.07 -0.04 1.41 1.36 1nkuA12 ALA 70 H 0.08 0.23 -0.51 -0.55 8.40 7.65 1nkuA12 ALA 70 HA 0.04 0.16 0.86 -0.75 4.34 4.65 1nkuA12 ALA 70 HB3 0.04 -0.04 0.06 -0.04 1.41 1.43 1nkuA12 MET 71 H 0.08 0.18 -0.28 -0.55 8.47 7.90 1nkuA12 MET 71 HA 0.08 0.04 0.59 -0.75 4.52 4.48 1nkuA12 MET 71 HB2 0.05 -0.21 0.15 -0.04 2.15 2.09 1nkuA12 MET 71 HB3 0.13 0.12 0.01 -0.04 2.03 2.25 1nkuA12 MET 71 HG2 0.08 0.25 0.15 -0.04 2.63 3.07 1nkuA12 MET 71 HG3 0.05 -0.06 -0.22 -0.04 2.56 2.29 1nkuA12 MET 71 HE3 -0.06 0.00 -0.06 -0.04 2.10 1.94 1nkuA12 GLN 72 H 0.03 0.08 0.18 -0.55 8.47 8.22 1nkuA12 GLN 72 HA 0.02 0.31 0.90 -0.75 4.36 4.83 1nkuA12 GLN 72 HB2 0.01 -0.09 0.11 -0.04 2.15 2.15 1nkuA12 GLN 72 HB3 0.01 -0.08 0.13 -0.04 2.02 2.04 1nkuA12 GLN 72 HG2 0.02 0.14 -0.09 -0.04 2.40 2.43 1nkuA12 GLN 72 HG3 0.03 0.04 -0.12 -0.04 2.39 2.30 1nkuA12 GLN 72 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 1nkuA12 GLN 72 HE22 0.02 0.09 -0.01 -0.04 7.69 7.74 1nkuA12 GLU 73 H 0.01 0.26 0.16 -0.55 8.60 8.48 1nkuA12 GLU 73 HA -0.00 0.10 0.39 -0.75 4.29 4.03 1nkuA12 GLU 73 HB2 0.00 -0.00 0.12 -0.04 2.09 2.16 1nkuA12 GLU 73 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 1nkuA12 GLU 73 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1nkuA12 GLU 73 HG3 0.01 0.02 0.11 -0.04 2.34 2.44 1nkuA12 GLU 74 H -0.01 0.10 -0.28 -0.55 8.60 7.87 1nkuA12 GLU 74 HA -0.02 0.07 0.36 -0.75 4.29 3.94 1nkuA12 GLU 74 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 1nkuA12 GLU 74 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 1nkuA12 GLU 74 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.31 1nkuA12 GLU 74 HG3 -0.02 -0.01 -0.10 -0.04 2.34 2.17 1nkuA12 ASP 75 H -0.03 0.27 -0.40 -0.55 8.40 7.69 1nkuA12 ASP 75 HA -0.10 0.04 0.40 -0.75 4.63 4.22 1nkuA12 ASP 75 HB2 -0.08 0.22 0.14 -0.04 2.71 2.96 1nkuA12 ASP 75 HB3 -0.25 0.03 0.02 -0.04 2.70 2.46 1nkuA12 VAL 76 H -0.05 0.31 -0.23 -0.55 8.24 7.73 1nkuA12 VAL 76 HA -0.07 0.01 0.37 -0.75 4.13 3.69 1nkuA12 VAL 76 HB -0.02 0.21 0.19 -0.04 2.12 2.47 1nkuA12 VAL 76 HG13 0.01 -0.03 -0.02 -0.04 0.97 0.89 1nkuA12 VAL 76 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 1nkuA12 GLU 77 H -0.05 0.39 -0.22 -0.55 8.60 8.18 1nkuA12 GLU 77 HA -0.05 -0.00 0.43 -0.75 4.29 3.91 1nkuA12 GLU 77 HB2 -0.04 0.17 0.16 -0.04 2.09 2.33 1nkuA12 GLU 77 HB3 -0.04 -0.01 0.03 -0.04 1.99 1.93 1nkuA12 GLU 77 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 1nkuA12 GLU 77 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1nkuA12 ARG 78 H -0.08 0.39 -0.20 -0.55 8.46 8.01 1nkuA12 ARG 78 HA -0.09 0.03 0.41 -0.75 4.34 3.94 1nkuA12 ARG 78 HB2 -0.08 -0.01 0.11 -0.04 1.90 1.88 1nkuA12 ARG 78 HB3 -0.15 0.11 0.17 -0.04 1.80 1.89 1nkuA12 ARG 78 HG2 -0.12 -0.00 -0.15 -0.04 1.67 1.36 1nkuA12 ARG 78 HG3 -0.07 -0.02 0.03 -0.04 1.67 1.57 1nkuA12 ARG 78 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 1nkuA12 ARG 78 HD3 -0.12 0.02 -0.03 -0.04 3.22 3.05 1nkuA12 LEU 79 H -0.16 0.61 -0.09 -0.55 8.37 8.18 1nkuA12 LEU 79 HA -0.20 0.03 0.45 -0.75 4.35 3.88 1nkuA12 LEU 79 HB2 -0.13 0.03 0.13 -0.04 1.64 1.63 1nkuA12 LEU 79 HB3 -0.16 -0.03 0.03 -0.04 1.64 1.43 1nkuA12 LEU 79 HG -0.33 0.22 0.03 -0.04 1.64 1.52 1nkuA12 LEU 79 HD13 -0.55 -0.03 -0.09 -0.04 0.93 0.22 1nkuA12 LEU 79 HD23 -0.50 0.00 -0.04 -0.04 0.89 0.30 1nkuA12 VAL 80 H -0.14 0.46 -0.28 -0.55 8.24 7.74 1nkuA12 VAL 80 HA -0.64 -0.04 0.38 -0.75 4.13 3.08 1nkuA12 VAL 80 HB -0.13 0.24 0.17 -0.04 2.12 2.36 1nkuA12 VAL 80 HG13 -0.14 -0.02 -0.04 -0.04 0.97 0.72 1nkuA12 VAL 80 HG23 -0.01 -0.07 0.05 -0.04 0.95 0.89 1nkuA12 GLN 81 H -0.18 0.33 -0.41 -0.55 8.47 7.67 1nkuA12 GLN 81 HA -0.16 0.13 0.74 -0.75 4.36 4.31 1nkuA12 GLN 81 HB2 -0.09 0.08 0.08 -0.04 2.15 2.18 1nkuA12 GLN 81 HB3 -0.08 -0.06 0.16 -0.04 2.02 2.00 1nkuA12 GLN 81 HG2 -0.08 0.00 -0.04 -0.04 2.40 2.24 1nkuA12 GLN 81 HG3 -0.10 0.01 -0.08 -0.04 2.39 2.17 1nkuA12 GLN 81 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1nkuA12 GLN 81 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 1nkuA12 ASP 82 H -0.19 0.43 -0.39 -0.55 8.40 7.71 1nkuA12 ASP 82 HA -0.08 0.08 0.79 -0.75 4.63 4.67 1nkuA12 ASP 82 HB2 -0.14 0.04 0.22 -0.04 2.71 2.79 1nkuA12 ASP 82 HB3 -0.10 -0.04 0.02 -0.04 2.70 2.54 1nkuA12 ALA 83 H -0.04 0.19 0.15 -0.55 8.40 8.15 1nkuA12 ALA 83 HA -0.01 0.01 0.31 -0.75 4.34 3.90 1nkuA12 ALA 83 HB3 0.00 0.03 -0.07 -0.04 1.41 1.34 1nkuA12 GLY 84 H -0.04 -0.01 -1.70 -0.55 8.43 6.14 1nkuA12 GLY 84 HA2 0.02 0.13 0.22 -0.51 4.01 3.86 1nkuA12 GLY 84 HA3 0.05 -0.09 0.26 -0.51 4.01 3.72 1nkuA12 ILE 85 H 0.18 0.19 -0.40 -0.55 8.25 7.66 1nkuA12 ILE 85 HA 0.06 -0.01 0.28 -0.75 4.18 3.77 1nkuA12 ILE 85 HB 0.09 -0.24 0.13 -0.04 1.89 1.82 1nkuA12 ILE 85 HG12 0.28 0.12 -0.03 -0.04 1.49 1.82 1nkuA12 ILE 85 HG13 0.17 0.23 -0.32 -0.04 1.21 1.25 1nkuA12 ILE 85 HG23 0.08 0.02 -0.09 -0.04 0.93 0.90 1nkuA12 ILE 85 HD13 0.27 -0.05 -0.07 -0.04 0.88 0.99 1nkuA12 ILE 86 H -0.02 -0.04 0.09 -0.55 8.25 7.73 1nkuA12 ILE 86 HA -0.12 0.03 0.32 -0.75 4.18 3.65 1nkuA12 ILE 86 HB -0.10 -0.05 0.13 -0.04 1.89 1.83 1nkuA12 ILE 86 HG12 -0.14 -0.00 0.14 -0.04 1.49 1.44 1nkuA12 ILE 86 HG13 -0.11 0.02 0.16 -0.04 1.21 1.23 1nkuA12 ILE 86 HG23 -0.12 0.02 -0.12 -0.04 0.93 0.67 1nkuA12 ILE 86 HD13 -0.12 0.02 0.03 -0.04 0.88 0.77 1nkuA12 ARG 87 H -0.19 0.03 0.14 -0.55 8.46 7.89 1nkuA12 ARG 87 HA -0.37 0.08 0.38 -0.75 4.34 3.68 1nkuA12 ARG 87 HB2 -0.13 -0.04 0.10 -0.04 1.90 1.79 1nkuA12 ARG 87 HB3 -0.10 -0.01 0.14 -0.04 1.80 1.78 1nkuA12 ARG 87 HG2 -0.09 0.05 0.10 -0.04 1.67 1.68 1nkuA12 ARG 87 HG3 -0.11 -0.02 0.14 -0.04 1.67 1.64 1nkuA12 ARG 87 HD2 -0.06 -0.01 0.05 -0.04 3.22 3.16 1nkuA12 ARG 87 HD3 -0.04 -0.01 0.06 -0.04 3.22 3.18 1nkuA12 HIS 88 H -0.12 0.12 0.17 -0.55 8.41 8.04 1nkuA12 HIS 88 HA 0.01 0.15 0.81 -0.75 4.63 4.84 1nkuA12 HIS 88 HB2 -0.01 -0.00 0.08 -0.04 3.26 3.29 1nkuA12 HIS 88 HB3 0.00 -0.06 0.10 -0.04 3.20 3.20 1nkuA12 HIS 88 HD2 0.02 -0.13 -0.21 -0.04 6.97 6.60 1nkuA12 HIS 88 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.58 1nkuA12 ARG 89 H 0.13 0.24 0.08 -0.55 8.46 8.37 1nkuA12 ARG 89 HA 0.04 0.06 0.36 -0.75 4.34 4.05 1nkuA12 ARG 89 HB2 0.05 0.04 -0.09 -0.04 1.90 1.85 1nkuA12 ARG 89 HB3 0.04 0.06 0.18 -0.04 1.80 2.04 1nkuA12 ARG 89 HG2 0.02 0.03 -0.16 -0.04 1.67 1.52 1nkuA12 ARG 89 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 1nkuA12 ARG 89 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1nkuA12 ARG 89 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 1nkuA12 GLY 90 H 0.02 0.46 0.43 -0.55 8.43 8.80 1nkuA12 GLY 90 HA2 0.01 0.07 0.40 -0.51 4.01 3.99 1nkuA12 GLY 90 HA3 0.00 0.07 0.32 -0.51 4.01 3.89 1nkuA12 LYS 91 H -0.03 0.24 -0.37 -0.55 8.42 7.71 1nkuA12 LYS 91 HA -0.09 0.13 0.40 -0.75 4.32 4.00 1nkuA12 LYS 91 HB2 -0.08 0.14 -0.12 -0.04 1.87 1.78 1nkuA12 LYS 91 HB3 -0.13 0.03 -0.11 -0.04 1.79 1.54 1nkuA12 LYS 91 HG2 -0.12 0.03 -0.09 -0.04 1.46 1.24 1nkuA12 LYS 91 HG3 -0.08 -0.07 -0.09 -0.04 1.46 1.18 1nkuA12 LYS 91 HD2 -0.14 0.07 -0.04 -0.04 1.69 1.54 1nkuA12 LYS 91 HD3 -0.15 0.01 -0.06 -0.04 1.68 1.43 1nkuA12 LYS 91 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.82 1nkuA12 LYS 91 HE3 -0.10 -0.08 0.04 -0.04 2.99 2.81 1nkuA12 ILE 92 H 0.03 0.03 -0.36 -0.55 8.25 7.41 1nkuA12 ILE 92 HA 0.10 0.09 0.32 -0.75 4.18 3.93 1nkuA12 ILE 92 HB 0.09 -0.11 0.05 -0.04 1.89 1.88 1nkuA12 ILE 92 HG12 0.34 0.07 -0.02 -0.04 1.49 1.84 1nkuA12 ILE 92 HG13 0.15 0.00 0.04 -0.04 1.21 1.37 1nkuA12 ILE 92 HG23 0.17 0.02 -0.11 -0.04 0.93 0.97 1nkuA12 ILE 92 HD13 0.16 0.02 -0.04 -0.04 0.88 0.98 1nkuA12 GLN 93 H 0.04 0.48 -0.42 -0.55 8.47 8.02 1nkuA12 GLN 93 HA 0.04 -0.02 0.35 -0.75 4.36 3.97 1nkuA12 GLN 93 HB2 0.03 0.04 0.12 -0.04 2.15 2.30 1nkuA12 GLN 93 HB3 0.02 0.10 0.08 -0.04 2.02 2.19 1nkuA12 GLN 93 HG2 0.02 0.01 -0.12 -0.04 2.40 2.27 1nkuA12 GLN 93 HG3 0.02 -0.05 0.05 -0.04 2.39 2.37 1nkuA12 GLN 93 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 1nkuA12 GLN 93 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1nkuA12 ALA 94 H 0.01 0.35 -0.44 -0.55 8.40 7.77 1nkuA12 ALA 94 HA 0.06 0.01 0.43 -0.75 4.34 4.09 1nkuA12 ALA 94 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1nkuA12 ILE 95 H -0.02 0.48 -0.16 -0.55 8.25 8.00 1nkuA12 ILE 95 HA -0.03 -0.00 0.38 -0.75 4.18 3.77 1nkuA12 ILE 95 HB 0.06 0.11 0.16 -0.04 1.89 2.17 1nkuA12 ILE 95 HG12 -0.25 -0.00 -0.04 -0.04 1.49 1.15 1nkuA12 ILE 95 HG13 -0.14 0.20 -0.02 -0.04 1.21 1.21 1nkuA12 ILE 95 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.65 1nkuA12 ILE 95 HD13 -0.19 -0.03 -0.13 -0.04 0.88 0.48 1nkuA12 ILE 96 H 0.08 0.56 -0.15 -0.55 8.25 8.19 1nkuA12 ILE 96 HA 0.13 0.02 0.33 -0.75 4.18 3.90 1nkuA12 ILE 96 HB 0.06 0.09 0.12 -0.04 1.89 2.12 1nkuA12 ILE 96 HG12 0.12 0.02 0.03 -0.04 1.49 1.62 1nkuA12 ILE 96 HG13 0.12 0.12 0.04 -0.04 1.21 1.44 1nkuA12 ILE 96 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.93 1nkuA12 ILE 96 HD13 0.04 -0.04 -0.09 -0.04 0.88 0.76 1nkuA12 GLY 97 H 0.04 0.42 -0.24 -0.55 8.43 8.10 1nkuA12 GLY 97 HA2 -0.00 0.00 0.43 -0.51 4.01 3.93 1nkuA12 GLY 97 HA3 -0.03 0.07 0.34 -0.51 4.01 3.88 1nkuA12 ASN 98 H 0.01 0.51 -0.23 -0.55 8.53 8.28 1nkuA12 ASN 98 HA -0.50 0.01 0.36 -0.75 4.76 3.88 1nkuA12 ASN 98 HB2 0.17 0.20 0.16 -0.04 2.88 3.36 1nkuA12 ASN 98 HB3 0.43 -0.09 0.01 -0.04 2.79 3.10 1nkuA12 ASN 98 HD21 0.05 -0.08 -0.00 -0.04 7.03 6.95 1nkuA12 ASN 98 HD22 0.31 -0.06 -0.17 -0.04 7.74 7.77 1nkuA12 ALA 99 H 0.16 0.50 -0.29 -0.55 8.40 8.22 1nkuA12 ALA 99 HA 0.13 -0.06 0.43 -0.75 4.34 4.08 1nkuA12 ALA 99 HB3 0.16 0.07 0.03 -0.04 1.41 1.63 1nkuA12 ARG 100 H 0.05 0.47 -0.11 -0.55 8.46 8.32 1nkuA12 ARG 100 HA 0.03 -0.00 0.47 -0.75 4.34 4.08 1nkuA12 ARG 100 HB2 -0.00 0.12 0.21 -0.04 1.90 2.19 1nkuA12 ARG 100 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 1nkuA12 ARG 100 HG2 0.03 0.02 0.14 -0.04 1.67 1.83 1nkuA12 ARG 100 HG3 0.04 0.16 0.16 -0.04 1.67 1.99 1nkuA12 ARG 100 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 1nkuA12 ARG 100 HD3 0.01 -0.05 0.05 -0.04 3.22 3.19 1nkuA12 ALA 101 H -0.02 0.59 -0.12 -0.55 8.40 8.29 1nkuA12 ALA 101 HA 0.01 0.06 0.49 -0.75 4.34 4.14 1nkuA12 ALA 101 HB3 -0.11 0.03 0.03 -0.04 1.41 1.31 1nkuA12 TYR 102 H 0.21 0.68 -0.10 -0.55 8.29 8.53 1nkuA12 TYR 102 HA 0.11 0.00 0.46 -0.75 4.56 4.37 1nkuA12 TYR 102 HB2 0.04 0.01 0.10 -0.04 3.06 3.18 1nkuA12 TYR 102 HB3 -0.38 0.07 0.21 -0.04 2.98 2.84 1nkuA12 TYR 102 HD2 -0.53 0.06 -0.09 -0.04 7.15 6.55 1nkuA12 TYR 102 HE2 -0.17 -0.07 -0.04 -0.04 6.85 6.53 1nkuA12 LEU 103 H 0.08 0.89 0.02 -0.55 8.37 8.82 1nkuA12 LEU 103 HA -0.12 -0.08 0.40 -0.75 4.35 3.80 1nkuA12 LEU 103 HB2 0.05 0.02 0.12 -0.04 1.64 1.79 1nkuA12 LEU 103 HB3 0.02 0.09 0.12 -0.04 1.64 1.82 1nkuA12 LEU 103 HG -0.01 -0.01 -0.11 -0.04 1.64 1.46 1nkuA12 LEU 103 HD13 0.02 -0.04 -0.00 -0.04 0.93 0.88 1nkuA12 LEU 103 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1nkuA12 GLN 104 H -0.02 0.53 -0.31 -0.55 8.47 8.13 1nkuA12 GLN 104 HA -0.03 -0.02 0.42 -0.75 4.36 3.97 1nkuA12 GLN 104 HB2 -0.01 0.12 0.19 -0.04 2.15 2.41 1nkuA12 GLN 104 HB3 -0.01 0.10 0.15 -0.04 2.02 2.23 1nkuA12 GLN 104 HG2 -0.02 -0.03 -0.10 -0.04 2.40 2.21 1nkuA12 GLN 104 HG3 -0.01 -0.06 0.07 -0.04 2.39 2.34 1nkuA12 GLN 104 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.86 1nkuA12 GLN 104 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1nkuA12 MET 105 H -0.07 0.47 -0.27 -0.55 8.47 8.05 1nkuA12 MET 105 HA -0.06 0.02 0.43 -0.75 4.52 4.16 1nkuA12 MET 105 HB2 -0.01 0.12 0.17 -0.04 2.15 2.39 1nkuA12 MET 105 HB3 -0.13 0.04 0.18 -0.04 2.03 2.08 1nkuA12 MET 105 HG2 -0.08 0.05 -0.13 -0.04 2.63 2.43 1nkuA12 MET 105 HG3 -0.11 -0.02 0.05 -0.04 2.56 2.44 1nkuA12 MET 105 HE3 -0.48 0.01 -0.09 -0.04 2.10 1.50 1nkuA12 GLU 106 H -0.26 0.51 -0.14 -0.55 8.60 8.16 1nkuA12 GLU 106 HA -0.10 -0.00 0.36 -0.75 4.29 3.79 1nkuA12 GLU 106 HB2 -0.38 -0.05 0.09 -0.04 2.09 1.71 1nkuA12 GLU 106 HB3 -0.18 0.15 0.09 -0.04 1.99 2.00 1nkuA12 GLU 106 HG2 -0.04 0.03 -0.12 -0.04 2.34 2.17 1nkuA12 GLU 106 HG3 -0.05 -0.08 -0.02 -0.04 2.34 2.15 1nkuA12 GLN 107 H -0.08 0.47 -0.38 -0.55 8.47 7.93 1nkuA12 GLN 107 HA -0.02 -0.04 0.36 -0.75 4.36 3.91 1nkuA12 GLN 107 HB2 -0.03 0.04 0.16 -0.04 2.15 2.28 1nkuA12 GLN 107 HB3 -0.02 0.17 0.10 -0.04 2.02 2.22 1nkuA12 GLN 107 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 1nkuA12 GLN 107 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.36 1nkuA12 GLN 107 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1nkuA12 GLN 107 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.62 1nkuA12 ASN 108 H -0.03 0.39 -0.54 -0.55 8.53 7.80 1nkuA12 ASN 108 HA -0.01 0.06 0.53 -0.75 4.76 4.59 1nkuA12 ASN 108 HB2 -0.01 0.11 0.08 -0.04 2.88 3.01 1nkuA12 ASN 108 HB3 -0.00 -0.06 0.12 -0.04 2.79 2.81 1nkuA12 ASN 108 HD21 -0.02 0.00 0.07 -0.04 7.03 7.04 1nkuA12 ASN 108 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 1nkuA12 GLY 109 H -0.02 0.77 -0.48 -0.55 8.43 8.16 1nkuA12 GLY 109 HA2 0.00 -0.03 0.29 -0.51 4.01 3.77 1nkuA12 GLY 109 HA3 0.01 0.05 0.50 -0.51 4.01 4.06 1nkuA12 GLU 110 H -0.01 0.21 -0.18 -0.55 8.60 8.08 1nkuA12 GLU 110 HA 0.04 0.20 0.82 -0.75 4.29 4.60 1nkuA12 GLU 110 HB2 0.01 0.04 -0.10 -0.04 2.09 2.01 1nkuA12 GLU 110 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 1nkuA12 GLU 110 HG2 0.08 -0.03 -0.06 -0.04 2.34 2.29 1nkuA12 GLU 110 HG3 0.10 -0.01 -0.11 -0.04 2.34 2.28 1nkuA12 PRO 111 HA 0.10 -0.00 0.35 -0.51 4.44 4.38 1nkuA12 PRO 111 HB2 0.15 -0.19 0.08 -0.04 2.28 2.28 1nkuA12 PRO 111 HB3 0.14 -0.01 0.12 -0.04 2.02 2.23 1nkuA12 PRO 111 HG2 0.08 0.05 0.09 -0.04 2.03 2.21 1nkuA12 PRO 111 HG3 0.07 0.07 0.06 -0.04 2.03 2.20 1nkuA12 PRO 111 HD2 0.07 0.10 0.20 -0.04 3.68 4.01 1nkuA12 PRO 111 HD3 0.05 0.45 0.04 -0.04 3.65 4.15 1nkuA12 PHE 112 H 0.25 0.12 0.20 -0.55 8.34 8.36 1nkuA12 PHE 112 HA 0.06 0.20 0.42 -0.75 4.62 4.54 1nkuA12 PHE 112 HB2 0.05 0.10 0.15 -0.04 3.15 3.41 1nkuA12 PHE 112 HB3 0.33 -0.12 0.11 -0.04 3.06 3.34 1nkuA12 PHE 112 HD2 0.10 0.00 -0.17 -0.04 7.28 7.17 1nkuA12 PHE 112 HE2 -0.12 0.04 -0.08 -0.04 7.38 7.18 1nkuA12 PHE 112 HZ -0.45 0.03 -0.05 -0.04 7.32 6.81 1nkuA12 ALA 113 H 0.38 0.02 -0.09 -0.55 8.40 8.17 1nkuA12 ALA 113 HA 0.33 0.10 0.34 -0.75 4.34 4.35 1nkuA12 ALA 113 HB3 0.35 0.02 -0.09 -0.04 1.41 1.65 1nkuA12 ASP 114 H 0.25 0.03 -0.36 -0.55 8.40 7.78 1nkuA12 ASP 114 HA 0.36 0.04 0.33 -0.75 4.63 4.61 1nkuA12 ASP 114 HB2 0.16 -0.05 0.07 -0.04 2.71 2.85 1nkuA12 ASP 114 HB3 0.16 0.18 -0.00 -0.04 2.70 2.99 1nkuA12 PHE 115 H 0.19 0.30 -0.56 -0.55 8.34 7.72 1nkuA12 PHE 115 HA 0.02 0.04 0.35 -0.75 4.62 4.27 1nkuA12 PHE 115 HB2 -0.18 0.08 0.06 -0.04 3.15 3.06 1nkuA12 PHE 115 HB3 -0.50 0.14 0.16 -0.04 3.06 2.81 1nkuA12 PHE 115 HD2 -0.34 0.00 -0.13 -0.04 7.28 6.78 1nkuA12 PHE 115 HE2 -0.33 -0.01 -0.06 -0.04 7.38 6.94 1nkuA12 PHE 115 HZ 0.11 -0.00 -0.04 -0.04 7.32 7.34 1nkuA12 VAL 116 H -0.03 0.40 -0.08 -0.55 8.24 7.99 1nkuA12 VAL 116 HA -0.34 0.03 0.39 -0.75 4.13 3.45 1nkuA12 VAL 116 HB -0.11 0.03 0.10 -0.04 2.12 2.10 1nkuA12 VAL 116 HG13 -0.39 0.03 -0.09 -0.04 0.97 0.48 1nkuA12 VAL 116 HG23 -0.18 -0.01 -0.02 -0.04 0.95 0.70 1nkuA12 TRP 117 H 0.11 0.49 -0.24 -0.55 7.97 7.77 1nkuA12 TRP 117 HA 0.03 0.02 0.34 -0.75 4.62 4.25 1nkuA12 TRP 117 HB2 0.09 0.12 0.11 -0.04 3.23 3.50 1nkuA12 TRP 117 HB3 0.13 -0.04 -0.01 -0.04 3.23 3.26 1nkuA12 TRP 117 HD1 0.10 0.03 -0.25 -0.04 7.22 7.05 1nkuA12 TRP 117 HE1 0.06 0.11 -0.02 -0.04 10.20 10.32 1nkuA12 TRP 117 HE3 -0.09 -0.07 -0.07 -0.04 7.59 7.31 1nkuA12 TRP 117 HZ2 -0.03 -0.05 -0.07 -0.04 7.44 7.25 1nkuA12 TRP 117 HZ3 -0.12 0.06 -0.08 -0.04 7.13 6.94 1nkuA12 TRP 117 HH2 -0.09 -0.02 0.01 -0.04 7.19 7.05 1nkuA12 SER 118 H 0.14 0.50 -0.38 -0.55 8.46 8.17 1nkuA12 SER 118 HA 0.11 -0.03 0.41 -0.75 4.49 4.23 1nkuA12 SER 118 HB2 -0.02 -0.06 0.06 -0.04 3.95 3.88 1nkuA12 SER 118 HB3 0.03 0.08 0.13 -0.04 3.93 4.12 1nkuA12 PHE 119 H 0.15 0.42 -0.26 -0.55 8.34 8.09 1nkuA12 PHE 119 HA -0.15 0.03 0.42 -0.75 4.62 4.17 1nkuA12 PHE 119 HB2 -0.19 0.19 0.17 -0.04 3.15 3.27 1nkuA12 PHE 119 HB3 -0.11 -0.08 -0.01 -0.04 3.06 2.82 1nkuA12 PHE 119 HD2 -0.35 0.01 -0.05 -0.04 7.28 6.84 1nkuA12 PHE 119 HE2 -0.42 0.06 -0.21 -0.04 7.38 6.77 1nkuA12 PHE 119 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.31 1nkuA12 VAL 120 H 0.12 0.32 -0.40 -0.55 8.24 7.72 1nkuA12 VAL 120 HA 0.05 0.13 0.72 -0.75 4.13 4.27 1nkuA12 VAL 120 HB 0.07 0.12 0.09 -0.04 2.12 2.36 1nkuA12 VAL 120 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 1nkuA12 VAL 120 HG23 0.16 -0.04 -0.07 -0.04 0.95 0.97 1nkuA12 ASN 121 H 0.07 0.40 -0.62 -0.55 8.53 7.83 1nkuA12 ASN 121 HA 0.07 0.03 0.31 -0.75 4.76 4.41 1nkuA12 ASN 121 HB2 0.02 -0.03 -0.29 -0.04 2.88 2.54 1nkuA12 ASN 121 HB3 0.06 0.14 0.23 -0.04 2.79 3.18 1nkuA12 ASN 121 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1nkuA12 ASN 121 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1nkuA12 HIS 122 H 0.27 0.73 -0.10 -0.55 8.41 8.77 1nkuA12 HIS 122 HA 0.31 -0.09 0.21 -0.75 4.63 4.31 1nkuA12 HIS 122 HB2 0.05 -0.07 -0.13 -0.04 3.26 3.06 1nkuA12 HIS 122 HB3 0.01 0.14 -0.17 -0.04 3.20 3.14 1nkuA12 HIS 122 HD2 -0.34 -0.05 -0.01 -0.04 6.97 6.52 1nkuA12 HIS 122 HE1 -0.18 -0.02 0.04 -0.04 7.75 7.55 1nkuA12 GLN 123 H 0.17 0.25 -0.87 -0.55 8.47 7.47 1nkuA12 GLN 123 HA 0.01 0.12 0.93 -0.75 4.36 4.66 1nkuA12 GLN 123 HB2 0.07 0.15 0.05 -0.04 2.15 2.38 1nkuA12 GLN 123 HB3 0.05 -0.06 0.16 -0.04 2.02 2.12 1nkuA12 GLN 123 HG2 0.03 -0.01 0.07 -0.04 2.40 2.45 1nkuA12 GLN 123 HG3 0.05 0.02 0.02 -0.04 2.39 2.45 1nkuA12 GLN 123 HE21 0.03 0.06 0.01 -0.04 6.97 7.02 1nkuA12 GLN 123 HE22 0.02 -0.08 0.02 -0.04 7.69 7.61 1nkuA12 PRO 124 HA 0.20 0.10 0.43 -0.51 4.44 4.66 1nkuA12 PRO 124 HB2 0.04 -0.01 -0.05 -0.04 2.28 2.22 1nkuA12 PRO 124 HB3 0.14 -0.01 0.02 -0.04 2.02 2.13 1nkuA12 PRO 124 HG2 -0.05 0.01 0.03 -0.04 2.03 1.98 1nkuA12 PRO 124 HG3 0.09 -0.03 0.02 -0.04 2.03 2.06 1nkuA12 PRO 124 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 1nkuA12 PRO 124 HD3 -0.18 0.18 -0.18 -0.04 3.65 3.43 1nkuA12 GLN 125 H 0.03 0.66 0.44 -0.55 8.47 9.06 1nkuA12 GLN 125 HA 0.02 0.19 0.95 -0.75 4.36 4.77 1nkuA12 GLN 125 HB2 0.00 -0.07 0.15 -0.04 2.15 2.19 1nkuA12 GLN 125 HB3 0.02 -0.04 0.11 -0.04 2.02 2.07 1nkuA12 GLN 125 HG2 0.03 0.07 -0.00 -0.04 2.40 2.45 1nkuA12 GLN 125 HG3 0.03 0.13 -0.02 -0.04 2.39 2.50 1nkuA12 GLN 125 HE21 0.03 0.15 0.03 -0.04 6.97 7.14 1nkuA12 GLN 125 HE22 0.02 -0.14 0.02 -0.04 7.69 7.55 1nkuA12 MET 126 H 0.02 0.24 0.23 -0.55 8.47 8.42 1nkuA12 MET 126 HA -0.04 0.04 0.96 -0.75 4.52 4.73 1nkuA12 MET 126 HB2 0.09 0.02 0.09 -0.04 2.15 2.31 1nkuA12 MET 126 HB3 0.03 0.04 -0.16 -0.04 2.03 1.90 1nkuA12 MET 126 HG2 0.05 -0.04 0.08 -0.04 2.63 2.68 1nkuA12 MET 126 HG3 0.09 -0.00 -0.30 -0.04 2.56 2.31 1nkuA12 MET 126 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 1nkuA12 THR 127 H -0.01 0.37 0.30 -0.55 8.28 8.39 1nkuA12 THR 127 HA 0.06 0.18 0.94 -0.75 4.39 4.82 1nkuA12 THR 127 HB 0.03 0.03 -0.11 -0.04 4.32 4.23 1nkuA12 THR 127 HG23 0.04 -0.04 -0.01 -0.04 1.22 1.17 1nkuA12 GLN 128 H 0.08 0.17 0.07 -0.55 8.47 8.24 1nkuA12 GLN 128 HA 0.20 0.24 0.85 -0.75 4.36 4.90 1nkuA12 GLN 128 HB2 0.05 -0.02 0.11 -0.04 2.15 2.25 1nkuA12 GLN 128 HB3 0.04 0.02 0.17 -0.04 2.02 2.21 1nkuA12 GLN 128 HG2 0.06 0.09 -0.11 -0.04 2.40 2.41 1nkuA12 GLN 128 HG3 0.08 -0.07 -0.28 -0.04 2.39 2.08 1nkuA12 GLN 128 HE21 0.02 0.05 -0.04 -0.04 6.97 6.95 1nkuA12 GLN 128 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.62 1nkuA12 ALA 129 H 0.11 0.10 -0.31 -0.55 8.40 7.75 1nkuA12 ALA 129 HA 0.05 0.04 0.43 -0.75 4.34 4.10 1nkuA12 ALA 129 HB3 0.05 0.05 -0.18 -0.04 1.41 1.29 1nkuA12 THR 130 H 0.04 0.07 0.24 -0.55 8.28 8.08 1nkuA12 THR 130 HA 0.07 0.18 0.79 -0.75 4.39 4.67 1nkuA12 THR 130 HB 0.03 -0.05 0.07 -0.04 4.32 4.32 1nkuA12 THR 130 HG23 0.03 0.02 0.06 -0.04 1.22 1.28 1nkuA12 THR 131 H 0.03 -0.03 0.12 -0.55 8.28 7.85 1nkuA12 THR 131 HA 0.03 0.30 0.90 -0.75 4.39 4.87 1nkuA12 THR 131 HB -0.00 -0.12 0.05 -0.04 4.32 4.20 1nkuA12 THR 131 HG23 0.00 -0.03 0.10 -0.04 1.22 1.25 1nkuA12 LEU 132 H 0.01 0.22 0.14 -0.55 8.37 8.19 1nkuA12 LEU 132 HA -0.06 0.15 0.35 -0.75 4.35 4.03 1nkuA12 LEU 132 HB2 -0.08 -0.03 0.09 -0.04 1.64 1.58 1nkuA12 LEU 132 HB3 -0.23 0.07 0.04 -0.04 1.64 1.48 1nkuA12 LEU 132 HG 0.03 -0.03 0.14 -0.04 1.64 1.74 1nkuA12 LEU 132 HD13 0.06 0.00 0.04 -0.04 0.93 0.99 1nkuA12 LEU 132 HD23 0.14 0.01 0.00 -0.04 0.89 0.99 1nkuA12 SER 133 H -0.05 0.02 -0.23 -0.55 8.46 7.65 1nkuA12 SER 133 HA -0.09 0.12 0.34 -0.75 4.49 4.10 1nkuA12 SER 133 HB2 -0.03 -0.05 -0.01 -0.04 3.95 3.81 1nkuA12 SER 133 HB3 -0.05 0.05 0.00 -0.04 3.93 3.90 1nkuA12 GLU 134 H -0.03 0.04 -0.42 -0.55 8.60 7.65 1nkuA12 GLU 134 HA -0.03 0.05 0.35 -0.75 4.29 3.91 1nkuA12 GLU 134 HB2 0.01 0.09 0.13 -0.04 2.09 2.27 1nkuA12 GLU 134 HB3 0.01 -0.00 0.07 -0.04 1.99 2.02 1nkuA12 GLU 134 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 1nkuA12 GLU 134 HG3 -0.00 -0.06 0.06 -0.04 2.34 2.29 1nkuA12 ILE 135 H -0.05 0.24 -0.46 -0.55 8.25 7.42 1nkuA12 ILE 135 HA -0.01 -0.03 0.37 -0.75 4.18 3.75 1nkuA12 ILE 135 HB -0.16 0.13 0.10 -0.04 1.89 1.91 1nkuA12 ILE 135 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.34 1nkuA12 ILE 135 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.09 1nkuA12 ILE 135 HG23 0.04 0.00 -0.17 -0.04 0.93 0.76 1nkuA12 ILE 135 HD13 0.11 -0.00 -0.28 -0.04 0.88 0.66 1nkuA12 PRO 136 HA -0.15 0.09 0.46 -0.51 4.44 4.32 1nkuA12 PRO 136 HB2 -0.12 -0.12 -0.14 -0.04 2.28 1.85 1nkuA12 PRO 136 HB3 -0.07 0.08 0.06 -0.04 2.02 2.05 1nkuA12 PRO 136 HG2 0.01 -0.02 0.02 -0.04 2.03 1.99 1nkuA12 PRO 136 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1nkuA12 PRO 136 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 1nkuA12 PRO 136 HD3 -0.01 0.27 0.29 -0.04 3.65 4.16 1nkuA12 THR 137 H -0.27 0.16 0.14 -0.55 8.28 7.76 1nkuA12 THR 137 HA -1.26 0.23 0.77 -0.75 4.39 3.38 1nkuA12 THR 137 HB -0.32 0.09 -0.01 -0.04 4.32 4.03 1nkuA12 THR 137 HG23 -0.17 0.00 0.00 -0.04 1.22 1.01 1nkuA12 SER 138 H -0.25 0.06 -0.19 -0.55 8.46 7.54 1nkuA12 SER 138 HA -0.05 0.16 0.74 -0.75 4.49 4.58 1nkuA12 SER 138 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 1nkuA12 SER 138 HB3 -0.04 0.02 -0.03 -0.04 3.93 3.84 1nkuA12 THR 139 H 0.07 0.14 -0.04 -0.55 8.28 7.91 1nkuA12 THR 139 HA 0.01 0.24 0.65 -0.75 4.39 4.54 1nkuA12 THR 139 HB 0.07 0.12 0.08 -0.04 4.32 4.54 1nkuA12 THR 139 HG23 0.23 0.02 -0.06 -0.04 1.22 1.37 1nkuA12 PRO 140 HA 0.02 0.08 0.37 -0.51 4.44 4.40 1nkuA12 PRO 140 HB2 0.01 0.09 -0.01 -0.04 2.28 2.33 1nkuA12 PRO 140 HB3 0.01 0.06 0.12 -0.04 2.02 2.18 1nkuA12 PRO 140 HG2 0.02 0.06 0.11 -0.04 2.03 2.17 1nkuA12 PRO 140 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1nkuA12 PRO 140 HD2 0.03 0.11 0.25 -0.04 3.68 4.02 1nkuA12 PRO 140 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1nkuA12 ALA 141 H 0.05 0.14 -0.26 -0.55 8.40 7.78 1nkuA12 ALA 141 HA 0.09 0.14 0.42 -0.75 4.34 4.23 1nkuA12 ALA 141 HB3 0.06 0.04 -0.03 -0.04 1.41 1.44 1nkuA12 SER 142 H 0.08 0.12 -0.34 -0.55 8.46 7.77 1nkuA12 SER 142 HA 0.06 0.06 0.32 -0.75 4.49 4.18 1nkuA12 SER 142 HB2 0.08 0.12 0.08 -0.04 3.95 4.19 1nkuA12 SER 142 HB3 0.11 0.02 0.03 -0.04 3.93 4.05 1nkuA12 ASP 143 H 0.05 0.36 -0.25 -0.55 8.40 8.02 1nkuA12 ASP 143 HA 0.04 0.01 0.39 -0.75 4.63 4.31 1nkuA12 ASP 143 HB2 0.03 -0.00 0.05 -0.04 2.71 2.74 1nkuA12 ASP 143 HB3 0.03 0.11 0.10 -0.04 2.70 2.90 1nkuA12 ALA 144 H 0.07 0.44 -0.16 -0.55 8.40 8.21 1nkuA12 ALA 144 HA 0.10 0.03 0.46 -0.75 4.34 4.18 1nkuA12 ALA 144 HB3 0.11 0.05 0.09 -0.04 1.41 1.62 1nkuA12 LEU 145 H 0.14 0.77 -0.11 -0.55 8.37 8.62 1nkuA12 LEU 145 HA -0.24 0.00 0.39 -0.75 4.35 3.75 1nkuA12 LEU 145 HB2 -0.07 0.03 0.07 -0.04 1.64 1.63 1nkuA12 LEU 145 HB3 -0.03 0.04 0.18 -0.04 1.64 1.79 1nkuA12 LEU 145 HG -0.21 -0.01 -0.30 -0.04 1.64 1.09 1nkuA12 LEU 145 HD13 -0.48 -0.03 0.02 -0.04 0.93 0.41 1nkuA12 LEU 145 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.56 1nkuA12 SER 146 H 0.01 0.61 -0.16 -0.55 8.46 8.38 1nkuA12 SER 146 HA -0.05 -0.00 0.38 -0.75 4.49 4.06 1nkuA12 SER 146 HB2 0.01 0.06 0.12 -0.04 3.95 4.09 1nkuA12 SER 146 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1nkuA12 LYS 147 H 0.06 0.38 -0.39 -0.55 8.42 7.91 1nkuA12 LYS 147 HA 0.04 -0.02 0.40 -0.75 4.32 3.99 1nkuA12 LYS 147 HB2 0.06 0.06 0.16 -0.04 1.87 2.11 1nkuA12 LYS 147 HB3 0.12 0.15 0.15 -0.04 1.79 2.16 1nkuA12 LYS 147 HG2 0.05 -0.02 0.00 -0.04 1.46 1.46 1nkuA12 LYS 147 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.42 1nkuA12 LYS 147 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 1nkuA12 LYS 147 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 1nkuA12 LYS 147 HE2 0.03 0.00 -0.00 -0.04 2.99 2.97 1nkuA12 LYS 147 HE3 0.03 0.00 -0.00 -0.04 2.99 2.97 1nkuA12 ALA 148 H 0.12 0.51 -0.16 -0.55 8.40 8.33 1nkuA12 ALA 148 HA 0.15 0.03 0.47 -0.75 4.34 4.23 1nkuA12 ALA 148 HB3 0.22 0.02 0.09 -0.04 1.41 1.70 1nkuA12 LEU 149 H -0.07 0.69 0.01 -0.55 8.37 8.46 1nkuA12 LEU 149 HA -0.06 -0.00 0.39 -0.75 4.35 3.92 1nkuA12 LEU 149 HB2 -0.10 0.07 0.10 -0.04 1.64 1.66 1nkuA12 LEU 149 HB3 -0.14 -0.04 -0.01 -0.04 1.64 1.40 1nkuA12 LEU 149 HG -0.23 0.14 0.05 -0.04 1.64 1.57 1nkuA12 LEU 149 HD13 -0.32 -0.02 -0.09 -0.04 0.93 0.46 1nkuA12 LEU 149 HD23 -0.33 -0.02 -0.04 -0.04 0.89 0.46 1nkuA12 LYS 150 H -0.00 0.65 -0.28 -0.55 8.42 8.24 1nkuA12 LYS 150 HA 0.00 0.17 0.44 -0.75 4.32 4.18 1nkuA12 LYS 150 HB2 -0.00 0.02 0.09 -0.04 1.87 1.94 1nkuA12 LYS 150 HB3 0.02 0.07 0.16 -0.04 1.79 2.00 1nkuA12 LYS 150 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 1nkuA12 LYS 150 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 1nkuA12 LYS 150 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.56 1nkuA12 LYS 150 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.54 1nkuA12 LYS 150 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.87 1nkuA12 LYS 150 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1nkuA12 LYS 151 H 0.03 0.53 -0.13 -0.55 8.42 8.30 1nkuA12 LYS 151 HA 0.02 -0.00 0.42 -0.75 4.32 4.01 1nkuA12 LYS 151 HB2 0.04 0.01 0.15 -0.04 1.87 2.04 1nkuA12 LYS 151 HB3 0.05 0.07 0.14 -0.04 1.79 2.00 1nkuA12 LYS 151 HG2 0.03 0.01 -0.12 -0.04 1.46 1.34 1nkuA12 LYS 151 HG3 0.03 -0.04 0.07 -0.04 1.46 1.47 1nkuA12 LYS 151 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1nkuA12 LYS 151 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1nkuA12 LYS 151 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 1nkuA12 LYS 151 HE3 0.08 0.04 -0.00 -0.04 2.99 3.06 1nkuA12 ARG 152 H 0.04 0.49 -0.25 -0.55 8.46 8.19 1nkuA12 ARG 152 HA 0.03 0.00 0.39 -0.75 4.34 4.00 1nkuA12 ARG 152 HB2 -0.00 0.07 0.10 -0.04 1.90 2.03 1nkuA12 ARG 152 HB3 0.26 0.01 0.04 -0.04 1.80 2.06 1nkuA12 ARG 152 HG2 0.23 -0.07 -0.04 -0.04 1.67 1.75 1nkuA12 ARG 152 HG3 0.10 0.01 0.11 -0.04 1.67 1.86 1nkuA12 ARG 152 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 1nkuA12 ARG 152 HD3 -0.05 0.02 0.02 -0.04 3.22 3.17 1nkuA12 GLY 153 H 0.06 0.32 -0.61 -0.55 8.43 7.65 1nkuA12 GLY 153 HA2 -0.02 0.01 0.22 -0.51 4.01 3.72 1nkuA12 GLY 153 HA3 -0.04 0.11 0.83 -0.51 4.01 4.40 1nkuA12 PHE 154 H 0.16 0.52 0.12 -0.55 8.34 8.58 1nkuA12 PHE 154 HA -0.14 0.04 0.63 -0.75 4.62 4.40 1nkuA12 PHE 154 HB2 -0.12 0.12 0.06 -0.04 3.15 3.17 1nkuA12 PHE 154 HB3 -0.32 0.04 -0.15 -0.04 3.06 2.59 1nkuA12 PHE 154 HD2 -0.06 0.05 -0.10 -0.04 7.28 7.13 1nkuA12 PHE 154 HE2 0.14 -0.01 -0.11 -0.04 7.38 7.36 1nkuA12 PHE 154 HZ 0.28 0.01 0.01 -0.04 7.32 7.57 1nkuA12 LYS 155 H -0.48 0.12 0.09 -0.55 8.42 7.58 1nkuA12 LYS 155 HA -0.18 0.18 0.72 -0.75 4.32 4.28 1nkuA12 LYS 155 HB2 0.13 0.04 0.05 -0.04 1.87 2.05 1nkuA12 LYS 155 HB3 0.08 -0.17 0.15 -0.04 1.79 1.81 1nkuA12 LYS 155 HG2 -0.03 0.03 -0.12 -0.04 1.46 1.30 1nkuA12 LYS 155 HG3 -0.05 0.13 -0.16 -0.04 1.46 1.34 1nkuA12 LYS 155 HD2 0.08 -0.00 0.00 -0.04 1.69 1.73 1nkuA12 LYS 155 HD3 0.05 -0.06 0.00 -0.04 1.68 1.63 1nkuA12 LYS 155 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1nkuA12 LYS 155 HE3 -0.01 0.11 -0.05 -0.04 2.99 3.00 1nkuA12 PHE 156 H 0.05 0.13 0.11 -0.55 8.34 8.08 1nkuA12 PHE 156 HA 0.03 -0.06 0.36 -0.75 4.62 4.20 1nkuA12 PHE 156 HB2 0.02 -0.01 0.22 -0.04 3.15 3.34 1nkuA12 PHE 156 HB3 0.02 0.01 0.07 -0.04 3.06 3.11 1nkuA12 PHE 156 HD2 0.03 -0.08 -0.08 -0.04 7.28 7.11 1nkuA12 PHE 156 HE2 0.04 0.08 -0.05 -0.04 7.38 7.41 1nkuA12 PHE 156 HZ 0.12 -0.01 -0.07 -0.04 7.32 7.32 1nkuA12 VAL 157 H -0.05 0.05 -0.31 -0.55 8.24 7.38 1nkuA12 VAL 157 HA -0.02 0.23 0.72 -0.75 4.13 4.31 1nkuA12 VAL 157 HB -0.07 -0.05 0.09 -0.04 2.12 2.05 1nkuA12 VAL 157 HG13 -0.21 0.14 -0.45 -0.04 0.97 0.41 1nkuA12 VAL 157 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.74 1nkuA12 GLY 158 H 0.07 0.04 -0.31 -0.55 8.43 7.68 1nkuA12 GLY 158 HA2 0.04 0.10 0.31 -0.51 4.01 3.95 1nkuA12 GLY 158 HA3 0.06 -0.00 0.30 -0.51 4.01 3.86 1nkuA12 THR 159 H 0.04 0.17 0.17 -0.55 8.28 8.10 1nkuA12 THR 159 HA 0.06 0.16 0.41 -0.75 4.39 4.26 1nkuA12 THR 159 HB 0.03 0.05 0.10 -0.04 4.32 4.46 1nkuA12 THR 159 HG23 0.02 0.00 0.02 -0.04 1.22 1.23 1nkuA12 THR 160 H 0.07 0.00 -0.33 -0.55 8.28 7.47 1nkuA12 THR 160 HA 0.12 0.19 0.47 -0.75 4.39 4.43 1nkuA12 THR 160 HB 0.11 0.07 0.00 -0.04 4.32 4.46 1nkuA12 THR 160 HG23 0.05 0.01 0.01 -0.04 1.22 1.24 1nkuA12 ILE 161 H 0.12 0.05 -0.34 -0.55 8.25 7.53 1nkuA12 ILE 161 HA 0.19 0.06 0.35 -0.75 4.18 4.03 1nkuA12 ILE 161 HB 0.13 -0.01 -0.12 -0.04 1.89 1.85 1nkuA12 ILE 161 HG12 0.17 0.13 -0.19 -0.04 1.49 1.57 1nkuA12 ILE 161 HG13 0.15 -0.10 -0.12 -0.04 1.21 1.09 1nkuA12 ILE 161 HG23 0.19 0.01 -0.11 -0.04 0.93 0.99 1nkuA12 ILE 161 HD13 0.16 0.01 -0.09 -0.04 0.88 0.92 1nkuA12 CYS 162 H 0.11 0.43 -0.39 -0.55 8.50 8.10 1nkuA12 CYS 162 HA 0.06 0.05 0.37 -0.75 4.58 4.31 1nkuA12 CYS 162 HB2 0.09 0.03 0.13 -0.04 2.97 3.18 1nkuA12 CYS 162 HB3 0.04 -0.07 0.04 -0.04 2.97 2.94 1nkuA12 TYR 163 H 0.23 0.50 -0.17 -0.55 8.29 8.30 1nkuA12 TYR 163 HA 0.07 -0.03 0.39 -0.75 4.56 4.24 1nkuA12 TYR 163 HB2 0.04 0.10 0.16 -0.04 3.06 3.33 1nkuA12 TYR 163 HB3 0.08 0.06 0.16 -0.04 2.98 3.24 1nkuA12 TYR 163 HD2 0.05 -0.09 -0.10 -0.04 7.15 6.97 1nkuA12 TYR 163 HE2 0.03 -0.04 -0.08 -0.04 6.85 6.71 1nkuA12 SER 164 H 0.27 0.55 -0.22 -0.55 8.46 8.51 1nkuA12 SER 164 HA 0.18 0.02 0.36 -0.75 4.49 4.30 1nkuA12 SER 164 HB2 0.29 0.09 0.10 -0.04 3.95 4.39 1nkuA12 SER 164 HB3 0.49 -0.06 0.02 -0.04 3.93 4.33 1nkuA12 PHE 165 H 0.27 0.50 -0.40 -0.55 8.34 8.16 1nkuA12 PHE 165 HA 0.07 -0.03 0.34 -0.75 4.62 4.25 1nkuA12 PHE 165 HB2 0.03 0.06 0.08 -0.04 3.15 3.28 1nkuA12 PHE 165 HB3 -0.01 0.18 0.16 -0.04 3.06 3.34 1nkuA12 PHE 165 HD2 -0.05 0.03 -0.26 -0.04 7.28 6.96 1nkuA12 PHE 165 HE2 -0.07 0.03 -0.01 -0.04 7.38 7.29 1nkuA12 PHE 165 HZ 0.13 -0.08 -0.08 -0.04 7.32 7.25 1nkuA12 MET 166 H 0.11 0.47 -0.16 -0.55 8.47 8.35 1nkuA12 MET 166 HA -0.08 -0.07 0.36 -0.75 4.52 3.98 1nkuA12 MET 166 HB2 -0.28 0.09 0.12 -0.04 2.15 2.04 1nkuA12 MET 166 HB3 -0.16 0.03 0.05 -0.04 2.03 1.91 1nkuA12 MET 166 HG2 0.10 0.23 0.09 -0.04 2.63 3.01 1nkuA12 MET 166 HG3 0.00 -0.14 -0.06 -0.04 2.56 2.33 1nkuA12 MET 166 HE3 -0.07 -0.01 -0.10 -0.04 2.10 1.87 1nkuA12 GLN 167 H -0.24 0.53 -0.21 -0.55 8.47 8.01 1nkuA12 GLN 167 HA -0.37 0.07 0.40 -0.75 4.36 3.72 1nkuA12 GLN 167 HB2 -0.36 -0.01 0.05 -0.04 2.15 1.80 1nkuA12 GLN 167 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 1nkuA12 GLN 167 HG2 -0.27 0.00 -0.21 -0.04 2.40 1.88 1nkuA12 GLN 167 HG3 -0.36 0.02 0.02 -0.04 2.39 2.03 1nkuA12 GLN 167 HE21 1.33 -0.07 -0.05 -0.04 6.97 8.14 1nkuA12 GLN 167 HE22 0.42 0.03 -0.03 -0.04 7.69 8.07 1nkuA12 ALA 168 H -0.01 0.60 -0.20 -0.55 8.40 8.24 1nkuA12 ALA 168 HA 0.36 -0.02 0.36 -0.75 4.34 4.29 1nkuA12 ALA 168 HB3 0.19 0.01 0.08 -0.04 1.41 1.64 1nkuA12 CYS 169 H -0.26 0.39 -0.13 -0.55 8.50 7.95 1nkuA12 CYS 169 HA -0.08 0.06 0.50 -0.75 4.58 4.31 1nkuA12 CYS 169 HB2 -0.17 -0.10 0.03 -0.04 2.97 2.69 1nkuA12 CYS 169 HB3 -0.38 0.11 0.11 -0.04 2.97 2.76 1nkuA12 GLY 170 H -0.23 0.25 -0.05 -0.55 8.43 7.86 1nkuA12 GLY 170 HA2 -0.25 0.12 0.38 -0.51 4.01 3.76 1nkuA12 GLY 170 HA3 -0.13 0.13 0.46 -0.51 4.01 3.96 1nkuA12 LEU 171 H -0.06 0.15 -0.01 -0.55 8.37 7.91 1nkuA12 LEU 171 HA -0.23 -0.02 0.36 -0.75 4.35 3.70 1nkuA12 LEU 171 HB2 -0.24 0.20 0.17 -0.04 1.64 1.72 1nkuA12 LEU 171 HB3 -0.40 -0.04 0.03 -0.04 1.64 1.18 1nkuA12 LEU 171 HG -0.38 -0.08 -0.56 -0.04 1.64 0.57 1nkuA12 LEU 171 HD13 -0.33 -0.01 -0.13 -0.04 0.93 0.43 1nkuA12 LEU 171 HD23 -1.67 -0.01 -0.05 -0.04 0.89 -0.88 1nkuA12 VAL 172 H -0.17 1.10 -0.96 -0.55 8.24 7.66 1nkuA12 VAL 172 HA -0.06 0.23 0.87 -0.75 4.13 4.41 1nkuA12 VAL 172 HB -0.04 -0.06 -0.11 -0.04 2.12 1.87 1nkuA12 VAL 172 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.67 1nkuA12 VAL 172 HG23 -0.19 0.05 -0.13 -0.04 0.95 0.64 1nkuA12 ASN 173 H -0.10 0.38 0.13 -0.55 8.53 8.40 1nkuA12 ASN 173 HA -0.33 0.25 0.87 -0.75 4.76 4.79 1nkuA12 ASN 173 HB2 -0.21 0.09 0.08 -0.04 2.88 2.80 1nkuA12 ASN 173 HB3 -0.27 -0.21 0.33 -0.04 2.79 2.61 1nkuA12 ASN 173 HD21 -1.33 -0.05 0.02 -0.04 7.03 5.63 1nkuA12 ASN 173 HD22 -1.17 0.02 -0.04 -0.04 7.74 6.51 1nkuA12 ASP 174 H -0.26 0.37 -0.02 -0.55 8.40 7.94 1nkuA12 ASP 174 HA -0.01 0.08 0.84 -0.75 4.63 4.79 1nkuA12 ASP 174 HB2 0.18 0.00 -0.02 -0.04 2.71 2.84 1nkuA12 ASP 174 HB3 0.09 -0.02 -0.17 -0.04 2.70 2.56 1nkuA12 HIS 175 H 0.01 0.13 -0.13 -0.55 8.41 7.87 1nkuA12 HIS 175 HA 0.26 0.17 0.87 -0.75 4.63 5.17 1nkuA12 HIS 175 HB2 -0.13 -0.03 0.06 -0.04 3.26 3.12 1nkuA12 HIS 175 HB3 0.18 0.01 -0.01 -0.04 3.20 3.34 1nkuA12 HIS 175 HD2 -0.80 0.13 -0.45 -0.04 6.97 5.80 1nkuA12 HIS 175 HE1 -0.35 0.12 -0.04 -0.04 7.75 7.44 1nkuA12 VAL 176 H 0.22 0.16 0.01 -0.55 8.24 8.08 1nkuA12 VAL 176 HA 0.18 0.12 0.24 -0.75 4.13 3.92 1nkuA12 VAL 176 HB 0.24 -0.12 -0.58 -0.04 2.12 1.61 1nkuA12 VAL 176 HG13 0.15 0.02 -0.43 -0.04 0.97 0.67 1nkuA12 VAL 176 HG23 0.14 0.02 -0.16 -0.04 0.95 0.92 1nkuA12 VAL 177 H 0.18 0.66 0.14 -0.55 8.24 8.67 1nkuA12 VAL 177 HA 0.19 0.07 0.45 -0.75 4.13 4.09 1nkuA12 VAL 177 HB 0.06 -0.05 0.06 -0.04 2.12 2.16 1nkuA12 VAL 177 HG13 -0.06 0.03 -0.01 -0.04 0.97 0.88 1nkuA12 VAL 177 HG23 0.11 -0.01 -0.22 -0.04 0.95 0.79 1nkuA12 GLY 178 H 0.04 0.42 0.28 -0.55 8.43 8.62 1nkuA12 GLY 178 HA2 0.04 -0.04 0.19 -0.51 4.01 3.69 1nkuA12 GLY 178 HA3 0.05 0.11 0.55 -0.51 4.01 4.21 1nkuA12 CYS 179 H 0.25 0.18 0.02 -0.55 8.50 8.40 1nkuA12 CYS 179 HA 0.15 0.22 0.50 -0.75 4.58 4.69 1nkuA12 CYS 179 HB2 0.27 0.00 -0.17 -0.04 2.97 3.03 1nkuA12 CYS 179 HB3 0.33 -0.02 0.14 -0.04 2.97 3.38 1nkuA12 CYS 180 H 0.10 0.85 0.26 -0.55 8.50 9.16 1nkuA12 CYS 180 HA 0.07 0.03 0.39 -0.75 4.58 4.32 1nkuA12 CYS 180 HB2 0.22 -0.05 -0.49 -0.04 2.97 2.61 1nkuA12 CYS 180 HB3 0.14 0.02 0.11 -0.04 2.97 3.21 1nkuA12 CYS 181 H 0.15 0.60 0.36 -0.55 8.50 9.06 1nkuA12 CYS 181 HA 0.06 0.07 0.46 -0.75 4.58 4.42 1nkuA12 CYS 181 HB2 0.05 -0.05 0.19 -0.04 2.97 3.11 1nkuA12 CYS 181 HB3 0.05 0.09 -0.06 -0.04 2.97 3.02 1nkuA12 TYR 182 H 0.15 0.11 -0.20 -0.55 8.29 7.80 1nkuA12 TYR 182 HA -0.00 0.22 0.92 -0.75 4.56 4.94 1nkuA12 TYR 182 HB2 -0.02 0.10 0.02 -0.04 3.06 3.12 1nkuA12 TYR 182 HB3 0.05 -0.10 0.24 -0.04 2.98 3.13 1nkuA12 TYR 182 HD2 0.01 0.08 -0.04 -0.04 7.15 7.15 1nkuA12 TYR 182 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.76 1nkuA12 PRO 183 HA -0.20 0.11 0.45 -0.51 4.44 4.30 1nkuA12 PRO 183 HB2 -0.11 -0.51 0.06 -0.04 2.28 1.68 1nkuA12 PRO 183 HB3 -0.08 0.16 0.11 -0.04 2.02 2.16 1nkuA12 PRO 183 HG2 -0.03 0.04 -0.08 -0.04 2.03 1.91 1nkuA12 PRO 183 HG3 -0.03 0.10 0.00 -0.04 2.03 2.05 1nkuA12 PRO 183 HD2 -0.02 0.06 0.10 -0.04 3.68 3.78 1nkuA12 PRO 183 HD3 0.02 0.30 -0.51 -0.04 3.65 3.42 1nkuA12 GLY 184 H -0.21 0.17 -0.01 -0.55 8.43 7.83 1nkuA12 GLY 184 HA2 -0.11 0.04 0.26 -0.51 4.01 3.68 1nkuA12 GLY 184 HA3 -0.31 0.23 0.65 -0.51 4.01 4.07 1nkuA12 ASN 185 H -0.11 -0.19 -0.32 -0.55 8.53 7.36 1nkuA12 ASN 185 HA -0.03 0.09 0.34 -0.75 4.76 4.41 1nkuA12 ASN 185 HB2 -0.04 0.20 -0.10 -0.04 2.88 2.90 1nkuA12 ASN 185 HB3 -0.05 -0.01 -0.19 -0.04 2.79 2.49 1nkuA12 ASN 185 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.99 1nkuA12 ASN 185 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.64 1nkuA12 LYS 186 H -0.06 -0.21 -0.06 -0.55 8.42 7.53 1nkuA12 LYS 186 HA -0.02 0.24 0.70 -0.75 4.32 4.48 1nkuA12 LYS 186 HB2 -0.03 0.09 -0.14 -0.04 1.87 1.75 1nkuA12 LYS 186 HB3 -0.05 -0.09 0.09 -0.04 1.79 1.70 1nkuA12 LYS 186 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.39 1nkuA12 LYS 186 HG3 -0.02 0.09 -0.04 -0.04 1.46 1.46 1nkuA12 LYS 186 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1nkuA12 LYS 186 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1nkuA12 LYS 186 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1nkuA12 LYS 186 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1nkuA12 PRO 187 HA -0.01 0.15 0.37 -0.51 4.44 4.44 1nkuA12 PRO 187 HB2 -0.00 0.06 0.05 -0.04 2.28 2.35 1nkuA12 PRO 187 HB3 -0.00 0.02 0.00 -0.04 2.02 2.00 1nkuA12 PRO 187 HG2 -0.01 0.06 0.01 -0.04 2.03 2.05 1nkuA12 PRO 187 HG3 -0.01 0.05 -0.03 -0.04 2.03 2.00 1nkuA12 PRO 187 HD2 -0.01 0.17 0.02 -0.04 3.68 3.81 1nkuA12 PRO 187 HD3 -0.02 0.06 -0.26 -0.04 3.65 3.39