============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 13 1.000 -6.612 -12.962 15.098 -99.200 -91.000 HIS 20 0.900 -6.733 -9.898 11.226 -99.200 -91.000 PHE 24 1.000 -2.805 -18.213 10.348 -99.200 -91.000 HIS 30 0.900 9.855 -17.240 3.949 -99.200 -91.000 HIS 32 0.900 4.442 -25.776 2.674 -99.200 -91.000 TYR 37 0.840 11.303 -25.018 8.884 -99.200 -91.000 TYR 51 0.840 -4.644 -6.812 24.994 -99.200 -91.000 HIS 60 0.900 -20.560 -14.903 22.250 -99.200 -91.000 HIS 61 0.900 -21.142 -11.906 19.495 -99.200 -91.000 TRP 75 1.040 -3.742 -23.956 5.466 -99.200 -91.000 TRP6 75 1.020 -2.036 -22.850 6.682 -99.200 -91.000 TRP 81 1.040 -6.563 -23.254 26.850 -99.200 -91.000 TRP6 81 1.020 -4.723 -21.848 27.329 -99.200 -91.000 TRP 88 1.040 -3.421 -10.551 27.772 -99.200 -91.000 TRP6 88 1.020 -1.364 -9.875 28.732 -99.200 -91.000 HIS 97 0.900 -3.486 -24.807 26.169 -99.200 -91.000 HIS 98 0.900 -2.809 -23.161 21.421 -99.200 -91.000 HIS 99 0.900 6.248 -27.756 22.819 -99.200 -91.000 PHE 120 1.000 9.182 -9.552 19.624 -99.200 -91.000 TRP 126 1.040 6.671 -7.713 23.291 -99.200 -91.000 TRP6 126 1.020 5.645 -9.809 22.893 -99.200 -91.000 HIS 130 0.900 7.328 -13.643 29.213 -99.200 -91.000 PHE 138 1.000 7.376 -22.305 22.380 -99.200 -91.000 HIS 148 0.900 6.052 -1.767 10.901 -99.200 -91.000 TYR 153 0.840 11.308 -3.267 12.889 -99.200 -91.000 HIS 163 0.900 18.119 -16.928 20.389 -99.200 -91.000 HIS 165 0.900 17.835 -22.898 11.914 -99.200 -91.000 HIS 168 0.900 11.716 -19.725 9.939 -99.200 -91.000 TYR 182 0.840 -11.603 1.787 6.230 -99.200 -91.000 TYR 195 0.840 -16.653 -7.898 -3.101 -99.200 -91.000 TYR 204 0.840 -21.322 -14.036 14.559 -99.200 -91.000 HIS 208 0.900 -24.787 -13.178 15.808 -99.200 -91.000 TYR 211 0.840 -16.969 -5.234 15.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nutB1 SER 3 HA -0.03 -0.09 0.15 -0.75 4.49 3.77 1nutB1 SER 3 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.91 1nutB1 SER 3 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.84 1nutB1 ARG 4 H -0.04 -0.00 0.03 -0.55 8.46 7.90 1nutB1 ARG 4 HA -0.08 0.25 0.63 -0.75 4.34 4.38 1nutB1 ARG 4 HB2 -0.04 -0.09 -0.12 -0.04 1.90 1.60 1nutB1 ARG 4 HB3 -0.03 -0.09 -0.41 -0.04 1.80 1.23 1nutB1 ARG 4 HG2 -0.08 0.29 -0.20 -0.04 1.67 1.64 1nutB1 ARG 4 HG3 -0.06 -0.12 -0.11 -0.04 1.67 1.34 1nutB1 ARG 4 HD2 -0.10 -0.12 -0.10 -0.04 3.22 2.86 1nutB1 ARG 4 HD3 -0.09 0.18 -0.35 -0.04 3.22 2.91 1nutB1 ILE 5 H -0.10 0.54 0.28 -0.55 8.25 8.42 1nutB1 ILE 5 HA 0.03 0.17 0.66 -0.75 4.18 4.29 1nutB1 ILE 5 HB 0.03 -0.01 0.21 -0.04 1.89 2.07 1nutB1 ILE 5 HG12 0.00 0.02 0.03 -0.04 1.49 1.50 1nutB1 ILE 5 HG13 -0.10 0.07 0.11 -0.04 1.21 1.25 1nutB1 ILE 5 HG23 0.18 0.02 -0.08 -0.04 0.93 1.00 1nutB1 ILE 5 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.83 1nutB1 PRO 6 HA 0.08 0.23 0.60 -0.51 4.44 4.84 1nutB1 PRO 6 HB2 0.07 -0.06 0.02 -0.04 2.28 2.27 1nutB1 PRO 6 HB3 0.05 -0.01 0.06 -0.04 2.02 2.09 1nutB1 PRO 6 HG2 0.04 0.07 -0.01 -0.04 2.03 2.09 1nutB1 PRO 6 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 1nutB1 PRO 6 HD2 0.07 0.20 0.20 -0.04 3.68 4.10 1nutB1 PRO 6 HD3 0.04 0.24 0.33 -0.04 3.65 4.21 1nutB1 VAL 7 H 0.10 0.43 0.41 -0.55 8.24 8.63 1nutB1 VAL 7 HA 0.09 0.38 1.08 -0.75 4.13 4.92 1nutB1 VAL 7 HB 0.03 -0.14 -0.06 -0.04 2.12 1.91 1nutB1 VAL 7 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.64 1nutB1 VAL 7 HG23 0.00 0.05 -0.25 -0.04 0.95 0.72 1nutB1 VAL 8 H 0.08 0.74 0.30 -0.55 8.24 8.82 1nutB1 VAL 8 HA 0.13 0.17 1.00 -0.75 4.13 4.68 1nutB1 VAL 8 HB 0.08 0.00 0.00 -0.04 2.12 2.16 1nutB1 VAL 8 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.70 1nutB1 VAL 8 HG23 0.08 0.00 -0.20 -0.04 0.95 0.79 1nutB1 LEU 9 H 0.22 0.66 0.38 -0.55 8.37 9.08 1nutB1 LEU 9 HA 0.05 0.28 1.01 -0.75 4.35 4.95 1nutB1 LEU 9 HB2 0.34 -0.09 0.16 -0.04 1.64 2.01 1nutB1 LEU 9 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.54 1nutB1 LEU 9 HG 0.16 0.01 -0.18 -0.04 1.64 1.60 1nutB1 LEU 9 HD13 0.24 -0.02 -0.12 -0.04 0.93 0.99 1nutB1 LEU 9 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.69 1nutB1 LEU 10 H 0.01 0.68 0.36 -0.55 8.37 8.87 1nutB1 LEU 10 HA 0.03 0.21 1.04 -0.75 4.35 4.88 1nutB1 LEU 10 HB2 -0.09 0.05 -0.09 -0.04 1.64 1.47 1nutB1 LEU 10 HB3 -0.04 0.05 0.09 -0.04 1.64 1.70 1nutB1 LEU 10 HG 0.00 -0.11 -0.37 -0.04 1.64 1.12 1nutB1 LEU 10 HD13 -0.19 0.03 -0.11 -0.04 0.93 0.62 1nutB1 LEU 10 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.62 1nutB1 ALA 11 H 0.14 0.80 0.39 -0.55 8.40 9.19 1nutB1 ALA 11 HA 0.06 0.25 1.20 -0.75 4.34 5.10 1nutB1 ALA 11 HB3 0.13 -0.02 0.07 -0.04 1.41 1.55 1nutB1 CYS 12 H 0.12 0.19 0.24 -0.55 8.50 8.50 1nutB1 CYS 12 HA 0.23 0.38 0.90 -0.75 4.58 5.33 1nutB1 CYS 12 HB2 0.11 -0.04 0.11 -0.04 2.97 3.11 1nutB1 CYS 12 HB3 0.10 -0.03 0.11 -0.04 2.97 3.11 1nutB1 GLY 13 H 0.09 0.38 0.25 -0.55 8.43 8.60 1nutB1 GLY 13 HA2 -0.19 0.03 0.32 -0.51 4.01 3.65 1nutB1 GLY 13 HA3 -0.58 0.09 0.63 -0.51 4.01 3.64 1nutB1 SER 14 H -0.37 0.09 0.14 -0.55 8.46 7.77 1nutB1 SER 14 HA -0.04 0.17 0.58 -0.75 4.49 4.45 1nutB1 SER 14 HB2 -0.09 -0.10 0.08 -0.04 3.95 3.80 1nutB1 SER 14 HB3 0.01 0.09 -0.07 -0.04 3.93 3.92 1nutB1 PHE 15 H -0.70 -0.01 -0.05 -0.55 8.34 7.03 1nutB1 PHE 15 HA -0.17 -0.00 0.04 -0.75 4.62 3.74 1nutB1 PHE 15 HB2 -0.06 0.22 -0.13 -0.04 3.15 3.14 1nutB1 PHE 15 HB3 -0.09 -0.05 0.03 -0.04 3.06 2.90 1nutB1 PHE 15 HD2 -0.36 0.00 -0.27 -0.04 7.28 6.61 1nutB1 PHE 15 HE2 -0.14 0.05 -0.30 -0.04 7.38 6.95 1nutB1 PHE 15 HZ -0.02 0.09 -0.36 -0.04 7.32 6.98 1nutB1 ASN 16 H 0.05 0.01 -0.25 -0.55 8.53 7.79 1nutB1 ASN 16 HA 0.19 0.21 0.77 -0.75 4.76 5.17 1nutB1 ASN 16 HB2 0.09 0.11 -0.27 -0.04 2.88 2.77 1nutB1 ASN 16 HB3 0.06 -0.08 0.03 -0.04 2.79 2.75 1nutB1 ASN 16 HD21 0.18 0.39 0.13 -0.04 7.03 7.69 1nutB1 ASN 16 HD22 0.08 -0.09 -0.03 -0.04 7.74 7.66 1nutB1 PRO 17 HA 0.16 0.35 -0.02 -0.51 4.44 4.42 1nutB1 PRO 17 HB2 0.11 0.06 -0.01 -0.04 2.28 2.39 1nutB1 PRO 17 HB3 0.24 0.05 -0.02 -0.04 2.02 2.25 1nutB1 PRO 17 HG2 0.00 0.02 -0.22 -0.04 2.03 1.78 1nutB1 PRO 17 HG3 -0.07 0.07 -0.07 -0.04 2.03 1.92 1nutB1 PRO 17 HD2 -0.18 -0.01 0.20 -0.04 3.68 3.65 1nutB1 PRO 17 HD3 -0.68 0.18 0.17 -0.04 3.65 3.28 1nutB1 ILE 18 H 0.13 0.20 -0.02 -0.55 8.25 8.01 1nutB1 ILE 18 HA 0.47 -0.05 0.45 -0.75 4.18 4.29 1nutB1 ILE 18 HB 0.06 0.08 0.05 -0.04 1.89 2.04 1nutB1 ILE 18 HG12 0.13 0.05 -0.13 -0.04 1.49 1.50 1nutB1 ILE 18 HG13 0.32 -0.13 0.06 -0.04 1.21 1.42 1nutB1 ILE 18 HG23 0.03 0.01 -0.14 -0.04 0.93 0.78 1nutB1 ILE 18 HD13 -0.18 0.03 -0.06 -0.04 0.88 0.62 1nutB1 THR 19 H 0.68 0.03 0.21 -0.55 8.28 8.66 1nutB1 THR 19 HA 0.06 0.29 0.98 -0.75 4.39 4.97 1nutB1 THR 19 HB -0.04 0.15 0.15 -0.04 4.32 4.53 1nutB1 THR 19 HG23 -0.00 0.05 -0.21 -0.04 1.22 1.02 1nutB1 ASN 20 H 0.02 0.74 0.37 -0.55 8.53 9.12 1nutB1 ASN 20 HA 0.05 0.07 0.40 -0.75 4.76 4.52 1nutB1 ASN 20 HB2 0.03 0.16 0.08 -0.04 2.88 3.11 1nutB1 ASN 20 HB3 0.04 0.01 -0.01 -0.04 2.79 2.79 1nutB1 ASN 20 HD21 0.07 -0.09 -0.44 -0.04 7.03 6.53 1nutB1 ASN 20 HD22 0.07 0.21 -0.25 -0.04 7.74 7.72 1nutB1 MET 21 H -0.05 0.09 -0.21 -0.55 8.47 7.75 1nutB1 MET 21 HA 0.01 0.15 0.53 -0.75 4.52 4.46 1nutB1 HIS 22 H -0.13 0.06 -0.13 -0.55 8.41 7.67 1nutB1 HIS 22 HA 0.15 0.06 0.40 -0.75 4.63 4.49 1nutB1 HIS 22 HB2 0.19 0.11 0.12 -0.04 3.26 3.64 1nutB1 HIS 22 HB3 0.38 0.07 -0.03 -0.04 3.20 3.59 1nutB1 HIS 22 HD2 0.07 0.06 0.03 -0.04 6.97 7.08 1nutB1 HIS 22 HE1 0.05 0.21 0.05 -0.04 7.75 8.01 1nutB1 LEU 23 H 0.17 0.31 -0.30 -0.55 8.37 8.00 1nutB1 LEU 23 HA 0.14 0.07 0.42 -0.75 4.35 4.22 1nutB1 LEU 23 HB2 0.07 0.09 0.12 -0.04 1.64 1.88 1nutB1 LEU 23 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 1nutB1 LEU 23 HG 0.09 0.04 -0.02 -0.04 1.64 1.71 1nutB1 LEU 23 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1nutB1 LEU 23 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.64 1nutB1 ARG 24 H 0.10 0.57 -0.05 -0.55 8.46 8.52 1nutB1 ARG 24 HA 0.11 0.01 0.38 -0.75 4.34 4.09 1nutB1 ARG 24 HB2 0.06 0.07 0.15 -0.04 1.90 2.14 1nutB1 ARG 24 HB3 0.06 0.06 0.18 -0.04 1.80 2.05 1nutB1 ARG 24 HG2 0.04 0.00 -0.01 -0.04 1.67 1.66 1nutB1 ARG 24 HG3 0.06 -0.04 -0.15 -0.04 1.67 1.50 1nutB1 ARG 24 HD2 0.09 -0.04 0.10 -0.04 3.22 3.32 1nutB1 ARG 24 HD3 0.06 0.03 0.01 -0.04 3.22 3.28 1nutB1 MET 25 H 0.13 0.46 -0.41 -0.55 8.47 8.10 1nutB1 MET 25 HA 0.04 -0.02 0.37 -0.75 4.52 4.15 1nutB1 MET 25 HB2 0.06 -0.00 0.10 -0.04 2.15 2.26 1nutB1 MET 25 HB3 0.09 0.29 0.11 -0.04 2.03 2.48 1nutB1 MET 25 HG2 -0.20 0.03 -0.28 -0.04 2.63 2.15 1nutB1 MET 25 HG3 -0.05 -0.05 -0.04 -0.04 2.56 2.37 1nutB1 MET 25 HE3 0.01 0.02 -0.03 -0.04 2.10 2.06 1nutB1 PHE 26 H 0.35 0.38 -0.25 -0.55 8.34 8.27 1nutB1 PHE 26 HA 0.15 0.03 0.37 -0.75 4.62 4.41 1nutB1 PHE 26 HB2 -0.06 0.17 0.12 -0.04 3.15 3.34 1nutB1 PHE 26 HB3 -0.06 -0.01 -0.10 -0.04 3.06 2.85 1nutB1 PHE 26 HD2 -0.10 0.11 0.02 -0.04 7.28 7.27 1nutB1 PHE 26 HE2 -0.09 -0.00 -0.07 -0.04 7.38 7.18 1nutB1 PHE 26 HZ -0.12 0.08 -0.18 -0.04 7.32 7.06 1nutB1 GLU 27 H 0.31 0.33 -0.15 -0.55 8.60 8.54 1nutB1 GLU 27 HA 0.40 0.04 0.38 -0.75 4.29 4.36 1nutB1 GLU 27 HB2 0.16 0.10 0.14 -0.04 2.09 2.45 1nutB1 GLU 27 HB3 0.16 -0.01 0.01 -0.04 1.99 2.11 1nutB1 GLU 27 HG2 0.26 0.06 0.02 -0.04 2.34 2.64 1nutB1 GLU 27 HG3 0.17 -0.02 -0.01 -0.04 2.34 2.43 1nutB1 VAL 28 H 0.12 0.58 -0.13 -0.55 8.24 8.26 1nutB1 VAL 28 HA 0.06 0.05 0.45 -0.75 4.13 3.93 1nutB1 VAL 28 HB 0.04 0.06 0.08 -0.04 2.12 2.26 1nutB1 VAL 28 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 1nutB1 VAL 28 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 1nutB1 ALA 29 H 0.06 0.54 -0.14 -0.55 8.40 8.31 1nutB1 ALA 29 HA 0.02 -0.01 0.34 -0.75 4.34 3.93 1nutB1 ALA 29 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1nutB1 ARG 30 H 0.08 0.56 -0.21 -0.55 8.46 8.33 1nutB1 ARG 30 HA -0.25 0.03 0.38 -0.75 4.34 3.74 1nutB1 ARG 30 HB2 -0.35 0.02 0.04 -0.04 1.90 1.56 1nutB1 ARG 30 HB3 -0.25 0.06 0.11 -0.04 1.80 1.68 1nutB1 ARG 30 HG2 -0.91 0.00 -0.25 -0.04 1.67 0.47 1nutB1 ARG 30 HG3 -0.90 -0.06 0.00 -0.04 1.67 0.67 1nutB1 ARG 30 HD2 -0.78 0.09 -0.05 -0.04 3.22 2.43 1nutB1 ARG 30 HD3 -2.18 -0.02 -0.11 -0.04 3.22 0.87 1nutB1 ASP 31 H -0.07 0.53 -0.06 -0.55 8.40 8.25 1nutB1 ASP 31 HA -0.11 0.03 0.40 -0.75 4.63 4.20 1nutB1 ASP 31 HB2 0.01 0.08 0.18 -0.04 2.71 2.95 1nutB1 ASP 31 HB3 0.01 -0.03 0.02 -0.04 2.70 2.65 1nutB1 HIS 32 H 0.07 0.53 -0.27 -0.55 8.41 8.20 1nutB1 HIS 32 HA -0.00 0.00 0.42 -0.75 4.63 4.30 1nutB1 HIS 32 HB2 -0.01 -0.04 0.12 -0.04 3.26 3.29 1nutB1 HIS 32 HB3 -0.04 0.14 0.13 -0.04 3.20 3.39 1nutB1 HIS 32 HD2 -0.01 0.03 -0.26 -0.04 6.97 6.68 1nutB1 HIS 32 HE1 0.03 -0.01 0.03 -0.04 7.75 7.76 1nutB1 LEU 33 H -0.03 0.55 -0.09 -0.55 8.37 8.25 1nutB1 LEU 33 HA -0.11 0.02 0.37 -0.75 4.35 3.88 1nutB1 LEU 33 HB2 -0.13 0.07 0.08 -0.04 1.64 1.62 1nutB1 LEU 33 HB3 -0.09 -0.04 -0.09 -0.04 1.64 1.38 1nutB1 LEU 33 HG -0.08 0.11 0.02 -0.04 1.64 1.65 1nutB1 LEU 33 HD13 -0.24 -0.02 -0.14 -0.04 0.93 0.48 1nutB1 LEU 33 HD23 -0.66 -0.01 -0.08 -0.04 0.89 0.11 1nutB1 HIS 34 H -0.05 0.51 -0.24 -0.55 8.41 8.09 1nutB1 HIS 34 HA -0.02 0.22 0.54 -0.75 4.63 4.61 1nutB1 HIS 34 HB2 -0.06 0.06 0.16 -0.04 3.26 3.38 1nutB1 HIS 34 HB3 -0.05 -0.04 0.03 -0.04 3.20 3.10 1nutB1 HIS 34 HD2 -0.03 0.05 -0.27 -0.04 6.97 6.67 1nutB1 HIS 34 HE1 -0.23 0.03 0.00 -0.04 7.75 7.50 1nutB1 GLN 35 H -0.01 0.51 -0.12 -0.55 8.47 8.30 1nutB1 GLN 35 HA -0.00 0.01 0.39 -0.75 4.36 4.00 1nutB1 GLN 35 HB2 -0.02 0.07 0.17 -0.04 2.15 2.32 1nutB1 GLN 35 HB3 -0.10 0.09 0.12 -0.04 2.02 2.08 1nutB1 GLN 35 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.31 1nutB1 GLN 35 HG3 -0.03 -0.00 0.01 -0.04 2.39 2.33 1nutB1 GLN 35 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.94 1nutB1 GLN 35 HE22 -0.01 0.00 0.07 -0.04 7.69 7.71 1nutB1 THR 36 H -0.06 0.28 -0.47 -0.55 8.28 7.47 1nutB1 THR 36 HA -0.04 0.03 0.42 -0.75 4.39 4.04 1nutB1 THR 36 HB 0.04 -0.03 0.11 -0.04 4.32 4.40 1nutB1 THR 36 HG23 -0.10 0.05 0.07 -0.04 1.22 1.20 1nutB1 GLY 37 H 0.01 0.39 -0.32 -0.55 8.43 7.97 1nutB1 GLY 37 HA2 -0.03 0.08 0.34 -0.51 4.01 3.89 1nutB1 GLY 37 HA3 -0.04 0.10 0.57 -0.51 4.01 4.13 1nutB1 MET 38 H -0.06 0.04 -0.53 -0.55 8.47 7.38 1nutB1 MET 38 HA -0.21 0.17 0.53 -0.75 4.52 4.27 1nutB1 MET 38 HB2 -0.47 -0.02 0.00 -0.04 2.15 1.62 1nutB1 MET 38 HB3 -0.68 0.00 0.09 -0.04 2.03 1.39 1nutB1 MET 38 HG2 -0.12 0.02 -0.01 -0.04 2.63 2.47 1nutB1 MET 38 HG3 -0.08 0.09 -0.06 -0.04 2.56 2.47 1nutB1 MET 38 HE3 0.03 -0.01 0.02 -0.04 2.10 2.11 1nutB1 TYR 39 H 0.05 0.17 -0.11 -0.55 8.29 7.85 1nutB1 TYR 39 HA 0.00 0.21 1.05 -0.75 4.56 5.07 1nutB1 TYR 39 HB2 0.00 -0.05 -0.18 -0.04 3.06 2.79 1nutB1 TYR 39 HB3 0.01 0.02 -0.06 -0.04 2.98 2.91 1nutB1 TYR 39 HD2 -0.03 0.09 -0.07 -0.04 7.15 7.09 1nutB1 TYR 39 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 1nutB1 GLN 40 H 0.16 0.68 0.04 -0.55 8.47 8.81 1nutB1 GLN 40 HA -0.09 0.10 0.70 -0.75 4.36 4.31 1nutB1 GLN 40 HB2 -0.07 0.02 -0.17 -0.04 2.15 1.90 1nutB1 GLN 40 HB3 0.01 0.02 -0.08 -0.04 2.02 1.93 1nutB1 GLN 40 HG2 -0.01 0.03 -0.37 -0.04 2.40 2.02 1nutB1 GLN 40 HG3 -0.16 -0.01 -0.04 -0.04 2.39 2.15 1nutB1 GLN 40 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.85 1nutB1 GLN 40 HE22 -0.00 0.01 -0.12 -0.04 7.69 7.54 1nutB1 VAL 41 H 0.62 0.14 0.01 -0.55 8.24 8.46 1nutB1 VAL 41 HA 0.08 0.13 0.67 -0.75 4.13 4.25 1nutB1 VAL 41 HB -0.30 -0.03 0.09 -0.04 2.12 1.84 1nutB1 VAL 41 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.77 1nutB1 VAL 41 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.72 1nutB1 ILE 42 H 0.10 0.63 0.44 -0.55 8.25 8.88 1nutB1 ILE 42 HA 0.06 0.18 0.92 -0.75 4.18 4.59 1nutB1 ILE 42 HB 0.07 -0.02 0.08 -0.04 1.89 1.97 1nutB1 ILE 42 HG12 0.09 0.07 0.07 -0.04 1.49 1.67 1nutB1 ILE 42 HG13 0.10 -0.00 -0.11 -0.04 1.21 1.16 1nutB1 ILE 42 HG23 0.05 0.03 -0.08 -0.04 0.93 0.88 1nutB1 ILE 42 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.80 1nutB1 GLN 43 H 0.22 0.23 0.28 -0.55 8.47 8.66 1nutB1 GLN 43 HA 0.41 0.25 0.62 -0.75 4.36 4.89 1nutB1 GLN 43 HB2 0.12 0.17 -0.09 -0.04 2.15 2.31 1nutB1 GLN 43 HB3 0.12 -0.09 -0.07 -0.04 2.02 1.94 1nutB1 GLN 43 HG2 0.04 -0.11 -0.22 -0.04 2.40 2.07 1nutB1 GLN 43 HG3 0.05 0.03 0.17 -0.04 2.39 2.60 1nutB1 GLN 43 HE21 0.03 -0.07 -0.05 -0.04 6.97 6.84 1nutB1 GLN 43 HE22 0.08 0.18 0.10 -0.04 7.69 8.01 1nutB1 GLY 44 H 0.03 0.73 0.43 -0.55 8.43 9.07 1nutB1 GLY 44 HA2 0.24 0.22 1.05 -0.51 4.01 5.01 1nutB1 GLY 44 HA3 -0.37 -0.09 0.33 -0.51 4.01 3.37 1nutB1 ILE 45 H 0.16 0.67 0.39 -0.55 8.25 8.92 1nutB1 ILE 45 HA -0.18 0.40 1.14 -0.75 4.18 4.79 1nutB1 ILE 45 HB -0.12 -0.05 0.12 -0.04 1.89 1.80 1nutB1 ILE 45 HG12 -0.07 0.07 -0.14 -0.04 1.49 1.31 1nutB1 ILE 45 HG13 -0.03 -0.05 -0.55 -0.04 1.21 0.53 1nutB1 ILE 45 HG23 -0.22 -0.03 -0.25 -0.04 0.93 0.39 1nutB1 ILE 45 HD13 -0.11 -0.00 -0.15 -0.04 0.88 0.57 1nutB1 ILE 46 H -0.24 0.67 0.36 -0.55 8.25 8.49 1nutB1 ILE 46 HA -0.12 0.14 0.84 -0.75 4.18 4.29 1nutB1 ILE 46 HB -0.36 -0.01 0.10 -0.04 1.89 1.57 1nutB1 ILE 46 HG12 -0.48 -0.03 -0.12 -0.04 1.49 0.82 1nutB1 ILE 46 HG13 -0.36 -0.01 -0.08 -0.04 1.21 0.72 1nutB1 ILE 46 HG23 -1.00 -0.02 -0.21 -0.04 0.93 -0.34 1nutB1 ILE 46 HD13 -0.80 0.01 -0.35 -0.04 0.88 -0.30 1nutB1 SER 47 H 0.03 0.76 0.24 -0.55 8.46 8.94 1nutB1 SER 47 HA 0.03 0.29 1.05 -0.75 4.49 5.10 1nutB1 SER 47 HB2 0.02 0.01 -0.09 -0.04 3.95 3.84 1nutB1 SER 47 HB3 0.09 -0.03 0.08 -0.04 3.93 4.03 1nutB1 PRO 48 HA 0.39 0.12 0.42 -0.51 4.44 4.86 1nutB1 PRO 48 HB2 0.08 -0.00 -0.01 -0.04 2.28 2.30 1nutB1 PRO 48 HB3 0.17 0.13 -0.02 -0.04 2.02 2.26 1nutB1 PRO 48 HG2 -0.03 0.00 -0.12 -0.04 2.03 1.84 1nutB1 PRO 48 HG3 -0.08 -0.01 -0.15 -0.04 2.03 1.75 1nutB1 PRO 48 HD2 0.02 0.08 0.09 -0.04 3.68 3.83 1nutB1 PRO 48 HD3 -0.10 0.27 -0.25 -0.04 3.65 3.52 1nutB1 VAL 49 H 0.11 0.47 0.32 -0.55 8.24 8.59 1nutB1 VAL 49 HA 0.09 0.00 0.41 -0.75 4.13 3.88 1nutB1 VAL 49 HB -0.07 -0.06 0.01 -0.04 2.12 1.96 1nutB1 VAL 49 HG13 0.05 0.05 -0.17 -0.04 0.97 0.86 1nutB1 VAL 49 HG23 -0.06 -0.01 0.06 -0.04 0.95 0.90 1nutB1 ASN 50 H 0.17 0.01 0.11 -0.55 8.53 8.27 1nutB1 ASN 50 HA 0.05 0.17 0.54 -0.75 4.76 4.77 1nutB1 ASN 50 HB2 0.03 0.20 0.03 -0.04 2.88 3.10 1nutB1 ASN 50 HB3 0.22 -0.22 -0.00 -0.04 2.79 2.75 1nutB1 ASN 50 HD21 -0.07 0.55 -0.24 -0.04 7.03 7.23 1nutB1 ASN 50 HD22 -0.11 0.09 -0.10 -0.04 7.74 7.58 1nutB1 ASP 51 H 0.05 0.26 0.19 -0.55 8.40 8.36 1nutB1 ASP 51 HA 0.08 0.16 0.42 -0.75 4.63 4.55 1nutB1 ASP 51 HB2 0.04 0.04 0.16 -0.04 2.71 2.91 1nutB1 ASP 51 HB3 0.04 0.06 0.09 -0.04 2.70 2.85 1nutB1 THR 52 H 0.10 0.03 -0.29 -0.55 8.28 7.57 1nutB1 THR 52 HA 0.03 0.18 0.55 -0.75 4.39 4.40 1nutB1 THR 52 HB 0.06 0.02 0.13 -0.04 4.32 4.50 1nutB1 THR 52 HG23 0.04 0.03 0.08 -0.04 1.22 1.33 1nutB1 TYR 53 H 0.21 0.19 -0.41 -0.55 8.29 7.73 1nutB1 TYR 53 HA -0.29 -0.09 0.33 -0.75 4.56 3.75 1nutB1 TYR 53 HB2 0.03 -0.13 0.07 -0.04 3.06 2.99 1nutB1 TYR 53 HB3 -0.04 0.18 -0.00 -0.04 2.98 3.08 1nutB1 TYR 53 HD2 -0.98 0.01 -0.10 -0.04 7.15 6.04 1nutB1 TYR 53 HE2 -0.45 -0.01 -0.06 -0.04 6.85 6.29 1nutB1 GLY 54 H -0.99 -0.01 0.13 -0.55 8.43 7.01 1nutB1 GLY 54 HA2 -0.60 0.01 0.33 -0.51 4.01 3.24 1nutB1 GLY 54 HA3 -1.03 -0.08 0.33 -0.51 4.01 2.72 1nutB1 LYS 55 H -0.33 0.11 0.11 -0.55 8.42 7.76 1nutB1 LYS 55 HA -0.14 0.24 0.91 -0.75 4.32 4.59 1nutB1 LYS 56 H -0.07 0.40 0.16 -0.55 8.42 8.36 1nutB1 LYS 56 HA -0.03 0.05 0.36 -0.75 4.32 3.94 1nutB1 ASP 57 H 0.01 0.15 0.06 -0.55 8.40 8.07 1nutB1 ASP 57 HA 0.02 0.16 0.54 -0.75 4.63 4.61 1nutB1 LEU 58 H 0.04 0.50 -0.06 -0.55 8.37 8.30 1nutB1 LEU 58 HA 0.11 0.01 0.56 -0.75 4.35 4.27 1nutB1 LEU 58 HB2 0.06 -0.06 -0.10 -0.04 1.64 1.50 1nutB1 LEU 58 HB3 0.06 0.07 0.03 -0.04 1.64 1.75 1nutB1 LEU 58 HG 0.08 0.19 -0.15 -0.04 1.64 1.72 1nutB1 LEU 58 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.88 1nutB1 LEU 58 HD23 0.12 -0.00 -0.14 -0.04 0.89 0.83 1nutB1 ALA 59 H 0.14 0.07 0.11 -0.55 8.40 8.17 1nutB1 ALA 59 HA -0.03 0.07 0.45 -0.75 4.34 4.08 1nutB1 ALA 59 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.33 1nutB1 ALA 60 H 0.08 0.11 0.16 -0.55 8.40 8.20 1nutB1 ALA 60 HA 0.04 0.12 0.41 -0.75 4.34 4.16 1nutB1 ALA 60 HB3 0.02 0.01 0.14 -0.04 1.41 1.53 1nutB1 SER 61 H 0.04 0.18 0.20 -0.55 8.46 8.34 1nutB1 SER 61 HA 0.03 0.14 0.35 -0.75 4.49 4.26 1nutB1 SER 61 HB2 0.03 0.04 0.05 -0.04 3.95 4.02 1nutB1 SER 61 HB3 0.04 0.04 0.18 -0.04 3.93 4.15 1nutB1 HIS 62 H 0.08 0.12 -0.18 -0.55 8.41 7.88 1nutB1 HIS 62 HA -0.06 0.10 0.39 -0.75 4.63 4.30 1nutB1 HIS 62 HB2 -0.09 0.05 0.06 -0.04 3.26 3.24 1nutB1 HIS 62 HB3 -0.09 0.04 0.07 -0.04 3.20 3.18 1nutB1 HIS 62 HD2 -0.17 -0.04 0.00 -0.04 6.97 6.72 1nutB1 HIS 62 HE1 -0.43 0.05 -0.05 -0.04 7.75 7.28 1nutB1 HIS 63 H -0.54 0.24 -0.39 -0.55 8.41 7.18 1nutB1 HIS 63 HA -0.23 0.08 0.46 -0.75 4.63 4.18 1nutB1 HIS 63 HB2 -0.21 0.21 0.06 -0.04 3.26 3.28 1nutB1 HIS 63 HB3 -0.07 -0.02 -0.05 -0.04 3.20 3.02 1nutB1 HIS 63 HD2 -0.17 -0.12 0.07 -0.04 6.97 6.70 1nutB1 HIS 63 HE1 -0.06 0.05 -0.01 -0.04 7.75 7.68 1nutB1 ARG 64 H -0.01 0.43 -0.13 -0.55 8.46 8.20 1nutB1 ARG 64 HA 0.01 -0.03 0.45 -0.75 4.34 4.02 1nutB1 ARG 64 HB2 0.05 0.06 0.12 -0.04 1.90 2.08 1nutB1 ARG 64 HB3 0.09 0.07 0.09 -0.04 1.80 2.01 1nutB1 ARG 64 HG2 0.12 -0.09 0.07 -0.04 1.67 1.73 1nutB1 ARG 64 HG3 0.07 0.05 -0.11 -0.04 1.67 1.63 1nutB1 ARG 64 HD2 0.12 0.34 -0.09 -0.04 3.22 3.55 1nutB1 ARG 64 HD3 0.13 -0.25 -0.06 -0.04 3.22 2.99 1nutB1 VAL 65 H -0.04 0.64 -0.16 -0.55 8.24 8.13 1nutB1 VAL 65 HA -0.07 0.01 0.44 -0.75 4.13 3.76 1nutB1 VAL 65 HB -0.02 0.07 0.13 -0.04 2.12 2.27 1nutB1 VAL 65 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 1nutB1 VAL 65 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 1nutB1 ALA 66 H -0.14 0.54 -0.19 -0.55 8.40 8.07 1nutB1 ALA 66 HA -0.14 0.02 0.41 -0.75 4.34 3.89 1nutB1 ALA 66 HB3 -0.32 0.04 0.13 -0.04 1.41 1.21 1nutB1 MET 67 H -0.35 0.64 -0.11 -0.55 8.47 8.10 1nutB1 MET 67 HA -0.30 0.01 0.45 -0.75 4.52 3.92 1nutB1 MET 67 HB2 -0.10 0.12 0.15 -0.04 2.15 2.27 1nutB1 MET 67 HB3 -0.06 -0.12 0.03 -0.04 2.03 1.84 1nutB1 MET 67 HG2 -0.24 -0.05 0.04 -0.04 2.63 2.34 1nutB1 MET 67 HG3 -0.47 0.23 0.06 -0.04 2.56 2.34 1nutB1 MET 67 HE3 0.11 0.01 -0.16 -0.04 2.10 2.02 1nutB1 ALA 68 H -0.13 0.56 -0.21 -0.55 8.40 8.08 1nutB1 ALA 68 HA -0.12 -0.06 0.43 -0.75 4.34 3.83 1nutB1 ALA 68 HB3 -0.20 0.03 0.09 -0.04 1.41 1.28 1nutB1 ARG 69 H -0.13 0.59 -0.16 -0.55 8.46 8.21 1nutB1 ARG 69 HA -0.12 0.00 0.39 -0.75 4.34 3.86 1nutB1 ARG 69 HB2 -0.09 0.06 0.13 -0.04 1.90 1.97 1nutB1 ARG 69 HB3 -0.09 0.10 0.16 -0.04 1.80 1.94 1nutB1 ARG 69 HG2 -0.05 -0.01 -0.12 -0.04 1.67 1.45 1nutB1 ARG 69 HG3 -0.06 -0.02 0.06 -0.04 1.67 1.61 1nutB1 ARG 69 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1nutB1 ARG 69 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.16 1nutB1 LEU 70 H -0.11 0.59 -0.13 -0.55 8.37 8.16 1nutB1 LEU 70 HA -0.04 0.05 0.41 -0.75 4.35 4.02 1nutB1 LEU 70 HB2 -0.08 0.08 0.11 -0.04 1.64 1.71 1nutB1 LEU 70 HB3 -0.01 -0.16 -0.11 -0.04 1.64 1.32 1nutB1 LEU 70 HG -0.08 0.20 0.06 -0.04 1.64 1.78 1nutB1 LEU 70 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1nutB1 LEU 70 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.86 1nutB1 ALA 71 H -0.08 0.68 -0.15 -0.55 8.40 8.30 1nutB1 ALA 71 HA -0.03 -0.13 0.41 -0.75 4.34 3.84 1nutB1 ALA 71 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 1nutB1 LEU 72 H -0.11 0.44 -0.50 -0.55 8.37 7.65 1nutB1 LEU 72 HA -0.14 0.02 0.67 -0.75 4.35 4.14 1nutB1 LEU 72 HB2 -0.16 0.09 0.11 -0.04 1.64 1.64 1nutB1 LEU 72 HB3 -0.22 0.15 0.14 -0.04 1.64 1.67 1nutB1 LEU 72 HG -0.22 0.08 -0.08 -0.04 1.64 1.38 1nutB1 LEU 72 HD13 -0.34 -0.03 -0.38 -0.04 0.93 0.14 1nutB1 LEU 72 HD23 -0.36 -0.02 -0.13 -0.04 0.89 0.33 1nutB1 GLN 73 H -0.06 0.38 -0.27 -0.55 8.47 7.98 1nutB1 GLN 73 HA -0.04 0.10 0.41 -0.75 4.36 4.06 1nutB1 GLN 73 HB2 -0.02 -0.03 0.12 -0.04 2.15 2.19 1nutB1 GLN 73 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1nutB1 GLN 73 HG2 -0.03 0.02 0.05 -0.04 2.40 2.40 1nutB1 GLN 73 HG3 -0.03 0.08 0.26 -0.04 2.39 2.66 1nutB1 GLN 73 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1nutB1 GLN 73 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.64 1nutB1 THR 74 H -0.03 0.11 -0.31 -0.55 8.28 7.50 1nutB1 THR 74 HA 0.00 0.19 0.67 -0.75 4.39 4.50 1nutB1 THR 74 HB 0.02 -0.01 0.16 -0.04 4.32 4.45 1nutB1 THR 74 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1nutB1 SER 75 H -0.06 0.65 -0.38 -0.55 8.46 8.12 1nutB1 SER 75 HA 0.01 0.09 0.88 -0.75 4.49 4.72 1nutB1 SER 75 HB2 -0.19 -0.05 0.08 -0.04 3.95 3.75 1nutB1 SER 75 HB3 -0.22 0.34 0.25 -0.04 3.93 4.26 1nutB1 ASP 76 H 0.18 0.12 0.14 -0.55 8.40 8.29 1nutB1 ASP 76 HA 0.05 0.29 0.89 -0.75 4.63 5.11 1nutB1 ASP 76 HB2 0.09 0.03 0.18 -0.04 2.71 2.97 1nutB1 ASP 76 HB3 0.08 0.02 0.02 -0.04 2.70 2.77 1nutB1 TRP 77 H -0.03 -0.17 -0.15 -0.55 7.97 7.07 1nutB1 TRP 77 HA -0.02 0.28 0.71 -0.75 4.62 4.85 1nutB1 TRP 77 HB2 0.01 0.08 -0.03 -0.04 3.23 3.25 1nutB1 TRP 77 HB3 0.01 0.08 -0.25 -0.04 3.23 3.02 1nutB1 TRP 77 HD1 -0.00 -0.10 -0.04 -0.04 7.22 7.03 1nutB1 TRP 77 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.09 1nutB1 TRP 77 HE3 0.03 -0.05 -0.39 -0.04 7.59 7.14 1nutB1 TRP 77 HZ2 0.10 -0.06 -0.37 -0.04 7.44 7.07 1nutB1 TRP 77 HZ3 0.14 0.04 -0.29 -0.04 7.13 6.97 1nutB1 TRP 77 HH2 0.21 0.08 -0.12 -0.04 7.19 7.32 1nutB1 ILE 78 H -0.59 -0.05 0.07 -0.55 8.25 7.13 1nutB1 ILE 78 HA -0.65 0.20 1.00 -0.75 4.18 3.97 1nutB1 ILE 78 HB -0.77 -0.01 0.07 -0.04 1.89 1.14 1nutB1 ILE 78 HG12 -2.26 0.03 -0.11 -0.04 1.49 -0.88 1nutB1 ILE 78 HG13 -2.69 -0.11 -0.11 -0.04 1.21 -1.74 1nutB1 ILE 78 HG23 -1.14 -0.02 -0.22 -0.04 0.93 -0.49 1nutB1 ILE 78 HD13 -0.84 -0.01 -0.05 -0.04 0.88 -0.05 1nutB1 ARG 79 H -0.31 0.73 0.34 -0.55 8.46 8.66 1nutB1 ARG 79 HA -0.21 0.18 0.83 -0.75 4.34 4.39 1nutB1 ARG 79 HB2 -0.09 0.00 0.10 -0.04 1.90 1.86 1nutB1 ARG 79 HB3 -0.11 0.05 -0.17 -0.04 1.80 1.53 1nutB1 ARG 79 HG2 -0.10 0.10 0.05 -0.04 1.67 1.68 1nutB1 ARG 79 HG3 -0.08 -0.04 -0.44 -0.04 1.67 1.07 1nutB1 ARG 79 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 1nutB1 ARG 79 HD3 -0.03 0.03 -0.08 -0.04 3.22 3.11 1nutB1 VAL 80 H -0.14 0.18 0.15 -0.55 8.24 7.88 1nutB1 VAL 80 HA -0.18 0.13 0.96 -0.75 4.13 4.28 1nutB1 VAL 80 HB -0.19 -0.06 -0.04 -0.04 2.12 1.78 1nutB1 VAL 80 HG13 -0.09 0.02 0.04 -0.04 0.97 0.90 1nutB1 VAL 80 HG23 -0.11 0.02 -0.06 -0.04 0.95 0.76 1nutB1 ASP 81 H -0.05 0.66 0.27 -0.55 8.40 8.73 1nutB1 ASP 81 HA 0.06 0.25 0.92 -0.75 4.63 5.11 1nutB1 ASP 81 HB2 0.07 0.08 -0.09 -0.04 2.71 2.73 1nutB1 ASP 81 HB3 0.15 -0.05 0.11 -0.04 2.70 2.86 1nutB1 PRO 82 HA 0.06 0.12 0.54 -0.51 4.44 4.65 1nutB1 PRO 82 HB2 0.02 0.02 0.04 -0.04 2.28 2.31 1nutB1 PRO 82 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1nutB1 PRO 82 HG2 0.07 0.05 -0.06 -0.04 2.03 2.04 1nutB1 PRO 82 HG3 0.03 0.07 0.00 -0.04 2.03 2.09 1nutB1 PRO 82 HD2 0.08 0.13 0.17 -0.04 3.68 4.02 1nutB1 PRO 82 HD3 0.03 0.22 0.00 -0.04 3.65 3.85 1nutB1 TRP 83 H 0.30 0.14 -0.41 -0.55 7.97 7.46 1nutB1 TRP 83 HA -0.05 0.08 0.26 -0.75 4.62 4.16 1nutB1 TRP 83 HB2 -0.01 0.05 0.03 -0.04 3.23 3.26 1nutB1 TRP 83 HB3 -0.05 -0.03 0.03 -0.04 3.23 3.14 1nutB1 TRP 83 HD1 -0.11 0.02 -0.04 -0.04 7.22 7.05 1nutB1 TRP 83 HE1 -0.22 0.02 -0.05 -0.04 10.20 9.91 1nutB1 TRP 83 HE3 -0.19 -0.06 -0.14 -0.04 7.59 7.16 1nutB1 TRP 83 HZ2 -0.24 0.01 -0.04 -0.04 7.44 7.14 1nutB1 TRP 83 HZ3 -0.16 -0.05 -0.07 -0.04 7.13 6.80 1nutB1 TRP 83 HH2 -0.17 0.00 -0.06 -0.04 7.19 6.92 1nutB1 GLU 84 H 0.36 0.17 -0.17 -0.55 8.60 8.42 1nutB1 GLU 84 HA -0.43 0.04 0.32 -0.75 4.29 3.47 1nutB1 GLU 84 HB2 0.31 -0.03 0.04 -0.04 2.09 2.38 1nutB1 GLU 84 HB3 0.13 0.15 -0.04 -0.04 1.99 2.18 1nutB1 GLU 84 HG2 -0.02 -0.04 -0.25 -0.04 2.34 2.00 1nutB1 GLU 84 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 1nutB1 SER 85 H 0.00 0.14 -0.25 -0.55 8.46 7.80 1nutB1 SER 85 HA -0.02 -0.07 0.31 -0.75 4.49 3.95 1nutB1 SER 85 HB2 0.01 -0.14 0.01 -0.04 3.95 3.79 1nutB1 SER 85 HB3 0.03 0.20 -0.09 -0.04 3.93 4.03 1nutB1 GLU 86 H -0.17 0.42 -0.36 -0.55 8.60 7.94 1nutB1 GLU 86 HA -0.10 0.06 0.66 -0.75 4.29 4.15 1nutB1 GLU 86 HB2 -0.20 0.06 0.03 -0.04 2.09 1.94 1nutB1 GLU 86 HB3 -0.12 -0.07 0.08 -0.04 1.99 1.84 1nutB1 GLU 86 HG2 -0.04 -0.06 -0.07 -0.04 2.34 2.12 1nutB1 GLU 86 HG3 -0.04 0.21 -0.06 -0.04 2.34 2.42 1nutB1 GLN 87 H -0.40 0.29 -0.33 -0.55 8.47 7.48 1nutB1 GLN 87 HA -0.37 0.02 0.45 -0.75 4.36 3.71 1nutB1 GLN 87 HB2 -0.41 0.16 0.06 -0.04 2.15 1.93 1nutB1 GLN 87 HB3 -0.37 -0.17 0.12 -0.04 2.02 1.56 1nutB1 GLN 87 HG2 -1.39 0.13 0.04 -0.04 2.40 1.15 1nutB1 GLN 87 HG3 -1.21 -0.08 -0.01 -0.04 2.39 1.05 1nutB1 GLN 87 HE21 -0.83 -0.04 -0.11 -0.04 6.97 5.94 1nutB1 GLN 87 HE22 -1.40 0.44 -0.05 -0.04 7.69 6.63 1nutB1 ALA 88 H -0.16 0.06 0.16 -0.55 8.40 7.92 1nutB1 ALA 88 HA -0.07 0.12 0.42 -0.75 4.34 4.06 1nutB1 ALA 88 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.41 1nutB1 GLN 89 H -0.09 0.09 -0.05 -0.55 8.47 7.88 1nutB1 GLN 89 HA 0.04 0.18 0.90 -0.75 4.36 4.72 1nutB1 GLN 89 HB2 0.01 -0.00 -0.16 -0.04 2.15 1.96 1nutB1 GLN 89 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 1nutB1 GLN 89 HG2 0.18 -0.05 0.11 -0.04 2.40 2.59 1nutB1 GLN 89 HG3 0.09 0.03 0.08 -0.04 2.39 2.55 1nutB1 GLN 89 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.97 1nutB1 GLN 89 HE22 0.06 0.02 0.01 -0.04 7.69 7.74 1nutB1 TRP 90 H 0.27 0.10 0.07 -0.55 7.97 7.87 1nutB1 TRP 90 HA -0.01 0.02 0.43 -0.75 4.62 4.30 1nutB1 TRP 90 HB2 0.09 -0.03 -0.02 -0.04 3.23 3.24 1nutB1 TRP 90 HB3 0.05 0.04 -0.00 -0.04 3.23 3.27 1nutB1 TRP 90 HD1 -0.03 -0.06 0.09 -0.04 7.22 7.18 1nutB1 TRP 90 HE1 -0.26 -0.03 0.01 -0.04 10.20 9.88 1nutB1 TRP 90 HE3 0.03 0.03 -0.18 -0.04 7.59 7.44 1nutB1 TRP 90 HZ2 -0.12 -0.04 -0.03 -0.04 7.44 7.20 1nutB1 TRP 90 HZ3 0.00 0.03 -0.08 -0.04 7.13 7.04 1nutB1 TRP 90 HH2 -0.08 0.01 -0.03 -0.04 7.19 7.05 1nutB1 MET 91 H -1.05 0.18 0.19 -0.55 8.47 7.24 1nutB1 MET 91 HA -0.70 0.16 0.85 -0.75 4.52 4.08 1nutB1 MET 91 HB2 -0.32 -0.02 0.01 -0.04 2.15 1.77 1nutB1 MET 91 HB3 -0.27 -0.02 -0.02 -0.04 2.03 1.68 1nutB1 MET 91 HG2 -0.20 0.01 -0.08 -0.04 2.63 2.32 1nutB1 MET 91 HG3 -0.26 0.21 -0.44 -0.04 2.56 2.03 1nutB1 MET 91 HE3 0.20 -0.01 -0.18 -0.04 2.10 2.07 1nutB1 GLU 92 H -0.61 0.15 0.12 -0.55 8.60 7.72 1nutB1 GLU 92 HA -0.59 0.11 0.44 -0.75 4.29 3.50 1nutB1 GLU 92 HB2 -0.12 -0.06 0.08 -0.04 2.09 1.94 1nutB1 GLU 92 HB3 0.03 -0.02 0.12 -0.04 1.99 2.08 1nutB1 GLU 92 HG2 0.13 0.04 0.05 -0.04 2.34 2.51 1nutB1 GLU 92 HG3 -0.35 0.05 0.03 -0.04 2.34 2.03 1nutB1 THR 93 H -0.01 0.19 0.20 -0.55 8.28 8.10 1nutB1 THR 93 HA 0.03 0.12 0.36 -0.75 4.39 4.15 1nutB1 THR 93 HB 0.41 -0.02 0.12 -0.04 4.32 4.79 1nutB1 THR 93 HG23 0.21 0.02 -0.06 -0.04 1.22 1.35 1nutB1 VAL 94 H 0.05 0.08 -0.13 -0.55 8.24 7.70 1nutB1 VAL 94 HA -0.00 0.13 0.36 -0.75 4.13 3.86 1nutB1 VAL 94 HB -0.07 -0.02 0.10 -0.04 2.12 2.09 1nutB1 VAL 94 HG13 -0.56 -0.01 -0.12 -0.04 0.97 0.24 1nutB1 VAL 94 HG23 0.05 0.03 0.01 -0.04 0.95 1.00 1nutB1 LYS 95 H -0.10 0.25 -0.41 -0.55 8.42 7.60 1nutB1 LYS 95 HA -0.00 0.08 0.44 -0.75 4.32 4.09 1nutB1 LYS 95 HB2 -0.08 0.13 0.04 -0.04 1.87 1.92 1nutB1 LYS 95 HB3 0.03 0.03 0.04 -0.04 1.79 1.85 1nutB1 LYS 95 HG2 -0.04 0.05 -0.02 -0.04 1.46 1.42 1nutB1 LYS 95 HG3 -0.11 -0.12 -0.00 -0.04 1.46 1.18 1nutB1 LYS 95 HD2 -0.11 -0.10 0.06 -0.04 1.69 1.50 1nutB1 LYS 95 HD3 -0.02 0.07 0.02 -0.04 1.68 1.70 1nutB1 LYS 95 HE2 0.01 0.05 -0.01 -0.04 2.99 3.01 1nutB1 LYS 95 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 1nutB1 VAL 96 H 0.01 0.38 -0.21 -0.55 8.24 7.87 1nutB1 VAL 96 HA 0.25 0.06 0.51 -0.75 4.13 4.19 1nutB1 VAL 96 HB 0.09 0.11 0.10 -0.04 2.12 2.38 1nutB1 VAL 96 HG13 0.33 -0.01 -0.08 -0.04 0.97 1.17 1nutB1 VAL 96 HG23 0.12 0.01 -0.06 -0.04 0.95 0.98 1nutB1 LEU 97 H -0.05 0.38 -0.13 -0.55 8.37 8.02 1nutB1 LEU 97 HA -0.18 0.05 0.39 -0.75 4.35 3.86 1nutB1 LEU 97 HB2 -0.35 0.05 0.14 -0.04 1.64 1.45 1nutB1 LEU 97 HB3 -1.41 0.07 -0.06 -0.04 1.64 0.21 1nutB1 LEU 97 HG -0.13 -0.05 -0.05 -0.04 1.64 1.37 1nutB1 LEU 97 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1nutB1 LEU 97 HD23 -0.34 0.02 -0.12 -0.04 0.89 0.42 1nutB1 ARG 98 H -0.04 0.46 -0.15 -0.55 8.46 8.17 1nutB1 ARG 98 HA 0.21 0.08 0.40 -0.75 4.34 4.28 1nutB1 ARG 98 HB2 0.04 0.04 0.14 -0.04 1.90 2.08 1nutB1 ARG 98 HB3 0.08 -0.00 -0.01 -0.04 1.80 1.83 1nutB1 ARG 98 HG2 0.19 0.02 0.01 -0.04 1.67 1.85 1nutB1 ARG 98 HG3 0.13 0.17 0.07 -0.04 1.67 2.01 1nutB1 ARG 98 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.09 1nutB1 ARG 98 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 1nutB1 HIS 99 H -0.04 0.43 -0.21 -0.55 8.41 8.05 1nutB1 HIS 99 HA -0.34 0.02 0.38 -0.75 4.63 3.94 1nutB1 HIS 99 HB2 -0.76 0.01 0.11 -0.04 3.26 2.58 1nutB1 HIS 99 HB3 -0.77 0.09 0.16 -0.04 3.20 2.64 1nutB1 HIS 99 HD2 -1.87 -0.00 -0.15 -0.04 6.97 4.90 1nutB1 HIS 99 HE1 -0.79 0.02 -0.05 -0.04 7.75 6.89 1nutB1 HIS 100 H -0.14 0.49 -0.18 -0.55 8.41 8.04 1nutB1 HIS 100 HA -0.36 -0.00 0.42 -0.75 4.63 3.94 1nutB1 HIS 100 HB2 -0.10 0.09 0.07 -0.04 3.26 3.28 1nutB1 HIS 100 HB3 -0.08 0.01 -0.05 -0.04 3.20 3.04 1nutB1 HIS 100 HD2 -0.07 0.05 -0.05 -0.04 6.97 6.85 1nutB1 HIS 100 HE1 0.21 -0.11 -0.04 -0.04 7.75 7.76 1nutB1 HIS 101 H 0.03 0.50 -0.30 -0.55 8.41 8.10 1nutB1 HIS 101 HA 0.04 0.06 0.45 -0.75 4.63 4.42 1nutB1 HIS 101 HB2 0.24 0.01 0.09 -0.04 3.26 3.57 1nutB1 HIS 101 HB3 0.11 0.07 0.19 -0.04 3.20 3.53 1nutB1 HIS 101 HD2 0.08 -0.06 -0.06 -0.04 6.97 6.88 1nutB1 HIS 101 HE1 0.05 0.08 0.01 -0.04 7.75 7.85 1nutB1 SER 102 H -0.11 0.61 -0.08 -0.55 8.46 8.34 1nutB1 SER 102 HA -0.21 0.01 0.39 -0.75 4.49 3.92 1nutB1 SER 102 HB2 -0.32 0.17 0.21 -0.04 3.95 3.97 1nutB1 SER 102 HB3 -0.18 -0.03 -0.01 -0.04 3.93 3.66 1nutB1 LYS 103 H -0.41 0.51 -0.09 -0.55 8.42 7.88 1nutB1 LYS 103 HA -0.22 0.00 0.35 -0.75 4.32 3.70 1nutB1 LYS 103 HB2 -0.28 0.10 0.08 -0.04 1.87 1.73 1nutB1 LYS 103 HB3 -0.17 -0.03 -0.02 -0.04 1.79 1.53 1nutB1 LYS 103 HG2 -0.35 -0.03 0.01 -0.04 1.46 1.04 1nutB1 LYS 103 HG3 -0.92 0.13 0.03 -0.04 1.46 0.66 1nutB1 LYS 103 HD2 -0.46 -0.08 -0.07 -0.04 1.69 1.05 1nutB1 LYS 103 HD3 -0.59 -0.03 -0.08 -0.04 1.68 0.94 1nutB1 LYS 103 HE2 -0.08 0.07 -0.05 -0.04 2.99 2.89 1nutB1 LYS 103 HE3 -0.09 -0.00 -0.03 -0.04 2.99 2.83 1nutB1 LEU 104 H -0.14 0.39 -0.50 -0.55 8.37 7.57 1nutB1 LEU 104 HA -0.05 -0.02 0.35 -0.75 4.35 3.88 1nutB1 LEU 104 HB2 -0.09 0.23 0.15 -0.04 1.64 1.89 1nutB1 LEU 104 HB3 -0.02 -0.01 -0.08 -0.04 1.64 1.49 1nutB1 LEU 104 HG 0.01 0.20 0.02 -0.04 1.64 1.83 1nutB1 LEU 104 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.84 1nutB1 LEU 104 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 1nutB1 LEU 105 H -0.21 0.40 -0.14 -0.55 8.37 7.88 1nutB1 LEU 105 HA -0.09 0.05 1.38 -0.75 4.35 4.94 1nutB1 LEU 105 HB2 -0.16 0.11 0.14 -0.04 1.64 1.69 1nutB1 LEU 105 HB3 -0.11 -0.10 0.16 -0.04 1.64 1.55 1nutB1 LEU 105 HG -0.53 0.24 0.08 -0.04 1.64 1.38 1nutB1 LEU 105 HD13 -0.17 -0.04 -0.00 -0.04 0.93 0.67 1nutB1 LEU 105 HD23 -0.11 -0.01 0.12 -0.04 0.89 0.85 1nutB1 ARG 106 H -0.12 0.31 -0.45 -0.55 8.46 7.65 1nutB1 ARG 106 HA -0.08 0.01 0.16 -0.75 4.34 3.67 1nutB1 ARG 106 HB2 -0.04 0.21 -0.01 -0.04 1.90 2.02 1nutB1 ARG 106 HB3 -0.04 -0.13 0.06 -0.04 1.80 1.65 1nutB1 ARG 106 HG2 -0.04 -0.12 -0.02 -0.04 1.67 1.45 1nutB1 ARG 106 HG3 -0.06 0.29 -0.24 -0.04 1.67 1.61 1nutB1 ARG 106 HD2 -0.03 0.07 -0.12 -0.04 3.22 3.10 1nutB1 ARG 106 HD3 -0.02 -0.13 -0.03 -0.04 3.22 3.00 1nutB1 VAL 127 HA 0.03 -0.02 0.23 -0.75 4.13 3.61 1nutB1 VAL 127 HB 0.06 -0.04 -0.01 -0.04 2.12 2.08 1nutB1 VAL 127 HG13 0.02 0.04 -0.00 -0.04 0.97 0.99 1nutB1 VAL 127 HG23 0.01 -0.02 0.08 -0.04 0.95 0.98 1nutB1 PRO 128 HA 0.09 0.26 0.66 -0.51 4.44 4.93 1nutB1 PRO 128 HB2 0.08 -0.06 -0.19 -0.04 2.28 2.06 1nutB1 PRO 128 HB3 0.08 -0.08 -0.29 -0.04 2.02 1.69 1nutB1 PRO 128 HG2 0.04 -0.01 -0.04 -0.04 2.03 1.98 1nutB1 PRO 128 HG3 0.05 0.03 -0.05 -0.04 2.03 2.02 1nutB1 PRO 128 HD2 0.04 0.07 0.07 -0.04 3.68 3.81 1nutB1 PRO 128 HD3 0.03 0.12 0.12 -0.04 3.65 3.88 1nutB1 GLU 129 H 0.12 0.70 0.35 -0.55 8.60 9.23 1nutB1 GLU 129 HA 0.15 0.10 0.65 -0.75 4.29 4.43 1nutB1 GLU 129 HB2 0.13 -0.09 0.07 -0.04 2.09 2.16 1nutB1 GLU 129 HB3 0.13 0.04 -0.04 -0.04 1.99 2.08 1nutB1 GLU 129 HG2 0.12 0.04 -0.01 -0.04 2.34 2.45 1nutB1 GLU 129 HG3 0.16 0.08 0.07 -0.04 2.34 2.60 1nutB1 LEU 130 H 0.22 0.23 0.18 -0.55 8.37 8.44 1nutB1 LEU 130 HA 0.09 0.17 0.87 -0.75 4.35 4.72 1nutB1 LEU 130 HB2 0.16 0.07 -0.04 -0.04 1.64 1.79 1nutB1 LEU 130 HB3 0.22 -0.00 0.14 -0.04 1.64 1.96 1nutB1 LEU 130 HG -0.09 -0.04 -0.29 -0.04 1.64 1.18 1nutB1 LEU 130 HD13 0.01 0.03 -0.16 -0.04 0.93 0.76 1nutB1 LEU 130 HD23 -0.13 -0.03 -0.12 -0.04 0.89 0.57 1nutB1 LYS 131 H 0.04 0.62 0.33 -0.55 8.42 8.86 1nutB1 LYS 131 HA 0.09 0.16 0.97 -0.75 4.32 4.79 1nutB1 LYS 131 HB2 -0.00 -0.05 -0.06 -0.04 1.87 1.72 1nutB1 LYS 131 HB3 0.04 -0.02 -0.29 -0.04 1.79 1.48 1nutB1 LYS 131 HG2 0.08 0.07 -0.30 -0.04 1.46 1.27 1nutB1 LYS 131 HG3 0.03 0.00 -0.54 -0.04 1.46 0.91 1nutB1 LYS 131 HD2 -0.21 -0.07 -0.19 -0.04 1.69 1.18 1nutB1 LYS 131 HD3 -0.12 -0.03 -0.23 -0.04 1.68 1.26 1nutB1 LYS 131 HE2 -0.11 0.03 -0.19 -0.04 2.99 2.69 1nutB1 LYS 131 HE3 -0.84 -0.04 -0.15 -0.04 2.99 1.92 1nutB1 LEU 132 H 0.05 0.68 0.38 -0.55 8.37 8.93 1nutB1 LEU 132 HA -0.00 0.13 0.78 -0.75 4.35 4.51 1nutB1 LEU 132 HB2 0.02 -0.01 0.18 -0.04 1.64 1.79 1nutB1 LEU 132 HB3 0.05 0.00 0.23 -0.04 1.64 1.88 1nutB1 LEU 132 HG 0.05 0.04 -0.08 -0.04 1.64 1.61 1nutB1 LEU 132 HD13 0.06 0.01 0.05 -0.04 0.93 1.02 1nutB1 LEU 132 HD23 0.15 -0.03 -0.04 -0.04 0.89 0.93 1nutB1 LEU 133 H -0.03 0.80 0.48 -0.55 8.37 9.08 1nutB1 LEU 133 HA -0.07 0.31 1.09 -0.75 4.35 4.93 1nutB1 LEU 133 HB2 -0.17 0.01 -0.07 -0.04 1.64 1.37 1nutB1 LEU 133 HB3 -0.24 -0.03 -0.10 -0.04 1.64 1.24 1nutB1 LEU 133 HG -0.27 -0.08 -0.32 -0.04 1.64 0.93 1nutB1 LEU 133 HD13 -0.14 0.05 -0.02 -0.04 0.93 0.78 1nutB1 LEU 133 HD23 -1.04 -0.02 -0.22 -0.04 0.89 -0.43 1nutB1 CYS 134 H -0.06 0.69 0.42 -0.55 8.50 9.00 1nutB1 CYS 134 HA -0.03 0.08 0.64 -0.75 4.58 4.51 1nutB1 CYS 134 HB2 -0.04 -0.16 0.21 -0.04 2.97 2.94 1nutB1 CYS 134 HB3 -0.00 0.12 -0.16 -0.04 2.97 2.88 1nutB1 GLY 135 H -0.04 0.09 0.23 -0.55 8.43 8.16 1nutB1 GLY 135 HA2 -0.05 0.27 0.81 -0.51 4.01 4.53 1nutB1 GLY 135 HA3 -0.06 -0.01 0.41 -0.51 4.01 3.84 1nutB1 ALA 136 H -0.08 0.59 0.24 -0.55 8.40 8.61 1nutB1 ALA 136 HA -0.07 0.09 0.33 -0.75 4.34 3.94 1nutB1 ALA 136 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1nutB1 ASP 137 H -0.29 0.07 -0.35 -0.55 8.40 7.28 1nutB1 ASP 137 HA -0.80 0.13 0.37 -0.75 4.63 3.57 1nutB1 ASP 137 HB2 -0.12 0.07 -0.01 -0.04 2.71 2.61 1nutB1 ASP 137 HB3 -0.35 0.05 0.02 -0.04 2.70 2.37 1nutB1 VAL 138 H -0.16 0.24 -0.21 -0.55 8.24 7.57 1nutB1 VAL 138 HA -0.06 0.07 0.42 -0.75 4.13 3.81 1nutB1 VAL 138 HB -0.13 0.15 0.08 -0.04 2.12 2.18 1nutB1 VAL 138 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.85 1nutB1 VAL 138 HG23 -0.02 -0.02 0.09 -0.04 0.95 0.96 1nutB1 LEU 139 H -0.24 0.25 -0.32 -0.55 8.37 7.51 1nutB1 LEU 139 HA -0.95 0.05 0.26 -0.75 4.35 2.97 1nutB1 LEU 139 HB2 -0.15 -0.01 0.02 -0.04 1.64 1.46 1nutB1 LEU 139 HB3 0.05 0.12 0.03 -0.04 1.64 1.79 1nutB1 LEU 139 HG -0.10 0.03 -0.08 -0.04 1.64 1.45 1nutB1 LEU 139 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.86 1nutB1 LEU 139 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.75 1nutB1 LYS 140 H -0.25 0.31 -0.34 -0.55 8.42 7.59 1nutB1 LYS 140 HA -0.80 0.06 0.42 -0.75 4.32 3.25 1nutB1 LYS 140 HB2 -0.30 -0.04 0.08 -0.04 1.87 1.56 1nutB1 LYS 140 HB3 -0.13 0.14 0.05 -0.04 1.79 1.80 1nutB1 LYS 140 HG2 -0.19 -0.00 -0.07 -0.04 1.46 1.16 1nutB1 LYS 140 HG3 -0.68 -0.01 0.07 -0.04 1.46 0.79 1nutB1 LYS 140 HD2 0.23 -0.04 -0.00 -0.04 1.69 1.84 1nutB1 LYS 140 HD3 0.09 0.01 -0.03 -0.04 1.68 1.71 1nutB1 LYS 140 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1nutB1 LYS 140 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1nutB1 THR 141 H -0.18 0.37 -0.41 -0.55 8.28 7.51 1nutB1 THR 141 HA 0.05 0.04 0.45 -0.75 4.39 4.18 1nutB1 THR 141 HB 0.33 -0.04 0.09 -0.04 4.32 4.67 1nutB1 THR 141 HG23 0.06 0.03 0.06 -0.04 1.22 1.33 1nutB1 PHE 142 H -0.26 0.42 -0.47 -0.55 8.34 7.48 1nutB1 PHE 142 HA -0.43 -0.02 0.32 -0.75 4.62 3.73 1nutB1 PHE 142 HB2 -0.21 0.18 0.03 -0.04 3.15 3.12 1nutB1 PHE 142 HB3 -0.22 -0.07 -0.00 -0.04 3.06 2.73 1nutB1 PHE 142 HD2 -1.14 0.00 -0.07 -0.04 7.28 6.03 1nutB1 PHE 142 HE2 -1.41 -0.02 -0.08 -0.04 7.38 5.83 1nutB1 PHE 142 HZ -0.46 -0.01 -0.09 -0.04 7.32 6.72 1nutB1 GLN 143 H 0.03 0.32 -0.52 -0.55 8.47 7.76 1nutB1 GLN 143 HA 0.07 0.09 0.57 -0.75 4.36 4.34 1nutB1 GLN 143 HB2 -0.02 0.05 -0.02 -0.04 2.15 2.12 1nutB1 GLN 143 HB3 0.01 -0.04 0.06 -0.04 2.02 2.02 1nutB1 GLN 143 HG2 -0.01 -0.00 -0.05 -0.04 2.40 2.30 1nutB1 GLN 143 HG3 -0.09 0.01 0.01 -0.04 2.39 2.28 1nutB1 GLN 143 HE21 -0.05 -0.06 -0.03 -0.04 6.97 6.78 1nutB1 GLN 143 HE22 -0.05 0.04 -0.01 -0.04 7.69 7.63 1nutB1 THR 144 H 0.14 0.28 -0.21 -0.55 8.28 7.94 1nutB1 THR 144 HA 0.06 0.07 0.42 -0.75 4.39 4.19 1nutB1 THR 144 HB 0.17 0.03 0.13 -0.04 4.32 4.61 1nutB1 THR 144 HG23 0.05 0.03 -0.09 -0.04 1.22 1.17 1nutB1 PRO 145 HA 0.06 -0.03 0.44 -0.51 4.44 4.41 1nutB1 PRO 145 HB2 0.03 0.01 0.07 -0.04 2.28 2.34 1nutB1 PRO 145 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 1nutB1 PRO 145 HG2 0.03 0.01 0.11 -0.04 2.03 2.13 1nutB1 PRO 145 HG3 0.04 0.07 0.15 -0.04 2.03 2.25 1nutB1 PRO 145 HD2 0.04 0.04 0.21 -0.04 3.68 3.92 1nutB1 PRO 145 HD3 0.04 0.27 0.30 -0.04 3.65 4.23 1nutB1 ASN 146 H 0.05 0.10 0.19 -0.55 8.53 8.32 1nutB1 ASN 146 HA 0.04 -0.04 0.31 -0.75 4.76 4.31 1nutB1 ASN 146 HB2 0.01 0.19 -0.03 -0.04 2.88 3.02 1nutB1 ASN 146 HB3 0.01 -0.03 0.17 -0.04 2.79 2.90 1nutB1 ASN 146 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 1nutB1 ASN 146 HD22 0.01 0.07 -0.14 -0.04 7.74 7.64 1nutB1 LEU 147 H 0.12 0.20 -0.16 -0.55 8.37 7.98 1nutB1 LEU 147 HA -0.02 0.18 1.00 -0.75 4.35 4.76 1nutB1 LEU 147 HB2 0.09 0.06 -0.17 -0.04 1.64 1.58 1nutB1 LEU 147 HB3 0.29 0.16 0.03 -0.04 1.64 2.07 1nutB1 LEU 147 HG -0.16 -0.10 -0.08 -0.04 1.64 1.27 1nutB1 LEU 147 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.88 1nutB1 LEU 147 HD23 0.18 0.03 0.03 -0.04 0.89 1.09 1nutB1 TRP 148 H 0.29 0.23 0.11 -0.55 7.97 8.05 1nutB1 TRP 148 HA 0.10 0.11 0.82 -0.75 4.62 4.90 1nutB1 TRP 148 HB2 0.08 0.12 0.02 -0.04 3.23 3.41 1nutB1 TRP 148 HB3 0.03 -0.03 -0.06 -0.04 3.23 3.13 1nutB1 TRP 148 HD1 0.19 0.23 -0.26 -0.04 7.22 7.34 1nutB1 TRP 148 HE1 0.16 -0.03 -0.23 -0.04 10.20 10.06 1nutB1 TRP 148 HE3 0.15 -0.06 -0.02 -0.04 7.59 7.62 1nutB1 TRP 148 HZ2 0.16 -0.01 -0.05 -0.04 7.44 7.50 1nutB1 TRP 148 HZ3 0.18 -0.11 -0.01 -0.04 7.13 7.15 1nutB1 TRP 148 HH2 0.21 -0.03 -0.01 -0.04 7.19 7.32 1nutB1 LYS 149 H 0.09 0.11 0.11 -0.55 8.42 8.18 1nutB1 LYS 149 HA 0.00 0.16 0.60 -0.75 4.32 4.32 1nutB1 LYS 149 HB2 -0.59 -0.09 0.16 -0.04 1.87 1.31 1nutB1 LYS 149 HB3 -0.19 -0.03 0.09 -0.04 1.79 1.62 1nutB1 LYS 149 HG2 -0.10 0.08 0.02 -0.04 1.46 1.42 1nutB1 LYS 149 HG3 -0.16 0.02 0.00 -0.04 1.46 1.28 1nutB1 LYS 149 HD2 -0.13 0.08 0.00 -0.04 1.69 1.60 1nutB1 LYS 149 HD3 -0.76 -0.05 0.03 -0.04 1.68 0.85 1nutB1 LYS 149 HE2 -0.20 -0.12 0.02 -0.04 2.99 2.64 1nutB1 LYS 149 HE3 -0.08 0.06 0.02 -0.04 2.99 2.95 1nutB1 ASP 150 H 0.02 0.23 0.20 -0.55 8.40 8.31 1nutB1 ASP 150 HA 0.00 0.13 0.37 -0.75 4.63 4.38 1nutB1 ASP 150 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 1nutB1 ASP 150 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 1nutB1 ALA 151 H 0.01 0.09 -0.17 -0.55 8.40 7.79 1nutB1 ALA 151 HA 0.04 0.13 0.35 -0.75 4.34 4.11 1nutB1 ALA 151 HB3 0.07 0.02 0.03 -0.04 1.41 1.50 1nutB1 HIS 152 H 0.14 0.11 -0.36 -0.55 8.41 7.76 1nutB1 HIS 152 HA 0.08 0.07 0.45 -0.75 4.63 4.48 1nutB1 HIS 152 HB2 0.23 0.16 0.15 -0.04 3.26 3.76 1nutB1 HIS 152 HB3 0.26 -0.05 0.01 -0.04 3.20 3.38 1nutB1 HIS 152 HD2 0.07 -0.01 -0.16 -0.04 6.97 6.83 1nutB1 HIS 152 HE1 0.03 0.02 0.02 -0.04 7.75 7.77 1nutB1 ILE 153 H 0.04 0.39 -0.13 -0.55 8.25 8.01 1nutB1 ILE 153 HA -0.40 0.02 0.42 -0.75 4.18 3.45 1nutB1 ILE 153 HB -0.20 0.09 0.11 -0.04 1.89 1.85 1nutB1 ILE 153 HG12 -1.30 -0.02 -0.02 -0.04 1.49 0.11 1nutB1 ILE 153 HG13 -0.13 -0.02 -0.04 -0.04 1.21 0.98 1nutB1 ILE 153 HG23 -0.59 0.00 -0.15 -0.04 0.93 0.15 1nutB1 ILE 153 HD13 -0.19 -0.00 -0.05 -0.04 0.88 0.60 1nutB1 GLN 154 H -0.04 0.58 -0.15 -0.55 8.47 8.31 1nutB1 GLN 154 HA -0.12 0.07 0.32 -0.75 4.36 3.87 1nutB1 GLN 154 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 1nutB1 GLN 154 HB3 -0.01 0.07 0.11 -0.04 2.02 2.14 1nutB1 GLN 154 HG2 -0.11 0.00 -0.21 -0.04 2.40 2.05 1nutB1 GLN 154 HG3 0.02 0.04 -0.02 -0.04 2.39 2.39 1nutB1 GLN 154 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1nutB1 GLN 154 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 1nutB1 GLU 155 H -0.00 0.50 -0.14 -0.55 8.60 8.42 1nutB1 GLU 155 HA -0.10 0.03 0.42 -0.75 4.29 3.88 1nutB1 GLU 155 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 1nutB1 GLU 155 HB3 0.06 0.01 0.14 -0.04 1.99 2.15 1nutB1 GLU 155 HG2 0.09 0.01 -0.13 -0.04 2.34 2.27 1nutB1 GLU 155 HG3 -0.08 0.02 0.05 -0.04 2.34 2.29 1nutB1 ILE 156 H 0.01 0.50 -0.22 -0.55 8.25 7.99 1nutB1 ILE 156 HA 0.28 -0.01 0.40 -0.75 4.18 4.09 1nutB1 ILE 156 HB -0.09 0.14 0.15 -0.04 1.89 2.05 1nutB1 ILE 156 HG12 0.12 -0.07 0.02 -0.04 1.49 1.51 1nutB1 ILE 156 HG13 0.10 0.17 0.12 -0.04 1.21 1.55 1nutB1 ILE 156 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 1nutB1 ILE 156 HD13 0.07 -0.07 -0.07 -0.04 0.88 0.77 1nutB1 VAL 157 H -0.11 0.42 -0.20 -0.55 8.24 7.80 1nutB1 VAL 157 HA -0.00 0.15 0.47 -0.75 4.13 4.00 1nutB1 VAL 157 HB 0.01 0.08 0.02 -0.04 2.12 2.19 1nutB1 VAL 157 HG13 -0.00 -0.04 -0.14 -0.04 0.97 0.75 1nutB1 VAL 157 HG23 -0.18 0.06 -0.11 -0.04 0.95 0.68 1nutB1 GLU 158 H -0.22 0.22 -0.29 -0.55 8.60 7.77 1nutB1 GLU 158 HA -0.23 0.18 0.86 -0.75 4.29 4.35 1nutB1 GLU 158 HB2 -0.80 -0.06 -0.02 -0.04 2.09 1.17 1nutB1 GLU 158 HB3 -0.27 -0.00 0.07 -0.04 1.99 1.75 1nutB1 GLU 158 HG2 -0.13 0.01 -0.23 -0.04 2.34 1.96 1nutB1 GLU 158 HG3 -0.07 0.02 0.01 -0.04 2.34 2.26 1nutB1 LYS 159 H -0.24 0.33 0.18 -0.55 8.42 8.13 1nutB1 LYS 159 HA -0.32 0.10 0.67 -0.75 4.32 4.01 1nutB1 LYS 159 HB2 -0.36 -0.12 0.12 -0.04 1.87 1.46 1nutB1 LYS 159 HB3 -0.73 0.09 0.15 -0.04 1.79 1.26 1nutB1 LYS 159 HG2 -1.78 0.01 -0.12 -0.04 1.46 -0.47 1nutB1 LYS 159 HG3 -0.58 0.04 0.09 -0.04 1.46 0.96 1nutB1 LYS 159 HD2 -0.26 -0.02 0.01 -0.04 1.69 1.37 1nutB1 LYS 159 HD3 -0.35 -0.08 -0.01 -0.04 1.68 1.19 1nutB1 LYS 159 HE2 -0.07 -0.07 -0.02 -0.04 2.99 2.79 1nutB1 LYS 159 HE3 -0.23 -0.01 -0.04 -0.04 2.99 2.67 1nutB1 PHE 160 H -0.13 0.19 -0.12 -0.55 8.34 7.73 1nutB1 PHE 160 HA -0.04 0.18 0.95 -0.75 4.62 4.95 1nutB1 PHE 160 HB2 -0.02 0.08 0.36 -0.04 3.15 3.52 1nutB1 PHE 160 HB3 -0.01 0.20 0.36 -0.04 3.06 3.58 1nutB1 PHE 160 HD2 -0.07 0.04 -0.00 -0.04 7.28 7.21 1nutB1 PHE 160 HE2 -0.23 -0.05 -0.08 -0.04 7.38 6.98 1nutB1 PHE 160 HZ -0.09 -0.07 -0.16 -0.04 7.32 6.97 1nutB1 GLY 161 H 0.23 0.11 0.44 -0.55 8.43 8.67 1nutB1 GLY 161 HA2 0.09 0.20 0.61 -0.51 4.01 4.40 1nutB1 GLY 161 HA3 0.14 0.03 0.36 -0.51 4.01 4.02 1nutB1 LEU 162 H 0.10 0.86 0.41 -0.55 8.37 9.19 1nutB1 LEU 162 HA 0.06 0.19 1.03 -0.75 4.35 4.87 1nutB1 LEU 162 HB2 0.07 0.00 -0.25 -0.04 1.64 1.43 1nutB1 LEU 162 HB3 0.05 0.02 0.12 -0.04 1.64 1.78 1nutB1 LEU 162 HG 0.03 -0.05 -0.28 -0.04 1.64 1.29 1nutB1 LEU 162 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 1nutB1 LEU 162 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.85 1nutB1 VAL 163 H 0.02 0.77 0.34 -0.55 8.24 8.82 1nutB1 VAL 163 HA 0.08 0.23 1.03 -0.75 4.13 4.72 1nutB1 VAL 163 HB -0.04 -0.07 0.14 -0.04 2.12 2.11 1nutB1 VAL 163 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1nutB1 VAL 163 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 1nutB1 CYS 164 H -0.03 0.77 0.33 -0.55 8.50 9.02 1nutB1 CYS 164 HA -0.06 0.34 1.05 -0.75 4.58 5.16 1nutB1 CYS 164 HB2 -0.04 0.00 -0.17 -0.04 2.97 2.72 1nutB1 CYS 164 HB3 -0.04 0.03 0.03 -0.04 2.97 2.94 1nutB1 VAL 165 H -0.06 0.50 0.40 -0.55 8.24 8.53 1nutB1 VAL 165 HA -0.07 0.29 0.91 -0.75 4.13 4.50 1nutB1 VAL 165 HB -0.04 -0.11 0.13 -0.04 2.12 2.06 1nutB1 VAL 165 HG13 -0.01 0.05 -0.04 -0.04 0.97 0.92 1nutB1 VAL 165 HG23 -0.05 0.02 -0.06 -0.04 0.95 0.81 1nutB1 GLY 166 H -0.04 0.40 0.29 -0.55 8.43 8.53 1nutB1 GLY 166 HA2 -0.03 -0.02 0.43 -0.51 4.01 3.89 1nutB1 GLY 166 HA3 -0.02 0.02 0.41 -0.51 4.01 3.91 1nutB1 ARG 167 H 0.04 0.28 0.25 -0.55 8.46 8.48 1nutB1 ARG 167 HA 0.04 0.16 0.69 -0.75 4.34 4.47 1nutB1 ARG 167 HB2 0.10 -0.09 0.03 -0.04 1.90 1.89 1nutB1 ARG 167 HB3 0.11 0.08 0.06 -0.04 1.80 2.01 1nutB1 ARG 167 HG2 0.00 0.31 0.03 -0.04 1.67 1.97 1nutB1 ARG 167 HG3 -0.03 -0.17 -0.18 -0.04 1.67 1.24 1nutB1 ARG 167 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 1nutB1 ARG 167 HD3 -0.06 -0.19 0.02 -0.04 3.22 2.94 1nutB1 VAL 168 H 0.04 0.12 0.11 -0.55 8.24 7.97 1nutB1 VAL 168 HA 0.01 0.04 0.43 -0.75 4.13 3.86 1nutB1 VAL 168 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1nutB1 VAL 168 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.83 1nutB1 VAL 168 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 1nutB1 SER 169 H -0.04 0.15 0.21 -0.55 8.46 8.24 1nutB1 HIS 170 H 0.01 0.38 -0.04 -0.55 8.41 8.21 1nutB1 HIS 170 HA 0.05 0.22 0.94 -0.75 4.63 5.09 1nutB1 HIS 170 HB2 0.00 0.03 0.03 -0.04 3.26 3.29 1nutB1 HIS 170 HB3 0.05 -0.03 -0.11 -0.04 3.20 3.06 1nutB1 HIS 170 HD2 0.02 -0.01 -0.35 -0.04 6.97 6.60 1nutB1 HIS 170 HE1 0.04 0.04 -0.05 -0.04 7.75 7.74 1nutB1 ASP 171 H -0.51 0.22 -0.00 -0.55 8.40 7.55 1nutB1 ASP 171 HA -0.20 0.25 0.93 -0.75 4.63 4.87 1nutB1 ASP 171 HB2 -0.14 0.09 -0.08 -0.04 2.71 2.54 1nutB1 ASP 171 HB3 -0.28 0.01 0.17 -0.04 2.70 2.56 1nutB1 PRO 172 HA -0.24 0.06 0.34 -0.51 4.44 4.10 1nutB1 PRO 172 HB2 -0.08 0.08 -0.04 -0.04 2.28 2.20 1nutB1 PRO 172 HB3 -0.05 0.07 -0.02 -0.04 2.02 1.99 1nutB1 PRO 172 HG2 -0.07 0.09 -0.04 -0.04 2.03 1.97 1nutB1 PRO 172 HG3 -0.06 -0.03 -0.02 -0.04 2.03 1.88 1nutB1 PRO 172 HD2 -0.13 0.15 0.11 -0.04 3.68 3.76 1nutB1 PRO 172 HD3 -0.13 0.22 -0.46 -0.04 3.65 3.24 1nutB1 LYS 173 H -0.13 0.14 -0.21 -0.55 8.42 7.67 1nutB1 LYS 173 HA -0.04 0.13 0.36 -0.75 4.32 4.01 1nutB1 LYS 173 HB2 -0.07 -0.05 0.02 -0.04 1.87 1.73 1nutB1 LYS 173 HB3 -0.03 0.07 -0.04 -0.04 1.79 1.75 1nutB1 LYS 173 HG2 -0.03 0.08 0.01 -0.04 1.46 1.48 1nutB1 LYS 173 HG3 -0.05 -0.07 0.01 -0.04 1.46 1.31 1nutB1 LYS 173 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1nutB1 LYS 173 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 1nutB1 LYS 173 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.99 1nutB1 LYS 173 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1nutB1 GLY 174 H -0.15 0.15 -0.28 -0.55 8.43 7.60 1nutB1 GLY 174 HA2 -0.00 0.09 0.47 -0.51 4.01 4.06 1nutB1 GLY 174 HA3 -0.03 0.05 0.26 -0.51 4.01 3.78 1nutB1 TYR 175 H -0.16 0.34 -0.11 -0.55 8.29 7.81 1nutB1 TYR 175 HA 0.02 0.05 0.33 -0.75 4.56 4.20 1nutB1 TYR 175 HB2 -0.00 0.07 0.06 -0.04 3.06 3.14 1nutB1 TYR 175 HB3 0.01 0.04 -0.11 -0.04 2.98 2.88 1nutB1 TYR 175 HD2 -0.01 0.00 -0.14 -0.04 7.15 6.96 1nutB1 TYR 175 HE2 0.05 0.06 -0.06 -0.04 6.85 6.86 1nutB1 ILE 176 H 0.09 0.52 -0.24 -0.55 8.25 8.07 1nutB1 ILE 176 HA 0.09 -0.02 0.35 -0.75 4.18 3.84 1nutB1 ILE 176 HB 0.02 0.10 0.10 -0.04 1.89 2.07 1nutB1 ILE 176 HG12 0.06 -0.02 -0.09 -0.04 1.49 1.39 1nutB1 ILE 176 HG13 0.06 -0.00 -0.03 -0.04 1.21 1.20 1nutB1 ILE 176 HG23 0.02 0.01 -0.31 -0.04 0.93 0.61 1nutB1 ILE 176 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1nutB1 ALA 177 H 0.04 0.45 -0.10 -0.55 8.40 8.23 1nutB1 ALA 177 HA 0.02 0.04 0.33 -0.75 4.34 3.98 1nutB1 ALA 177 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1nutB1 GLU 178 H 0.07 0.51 -0.32 -0.55 8.60 8.31 1nutB1 GLU 178 HA 0.04 0.09 0.55 -0.75 4.29 4.21 1nutB1 GLU 178 HB2 0.08 0.03 0.02 -0.04 2.09 2.18 1nutB1 GLU 178 HB3 0.05 -0.07 0.10 -0.04 1.99 2.03 1nutB1 GLU 178 HG2 0.04 -0.05 -0.08 -0.04 2.34 2.22 1nutB1 GLU 178 HG3 0.07 0.43 0.09 -0.04 2.34 2.88 1nutB1 SER 179 H 0.05 0.41 -0.43 -0.55 8.46 7.94 1nutB1 SER 179 HA 0.03 0.19 0.86 -0.75 4.49 4.81 1nutB1 SER 179 HB2 0.06 0.10 0.05 -0.04 3.95 4.12 1nutB1 SER 179 HB3 0.06 0.09 0.21 -0.04 3.93 4.25 1nutB1 PRO 180 HA 0.00 0.14 0.36 -0.51 4.44 4.43 1nutB1 PRO 180 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 1nutB1 PRO 180 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1nutB1 PRO 180 HG2 0.01 -0.09 0.09 -0.04 2.03 2.00 1nutB1 PRO 180 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1nutB1 PRO 180 HD2 0.02 0.05 0.27 -0.04 3.68 3.98 1nutB1 PRO 180 HD3 0.02 0.27 0.22 -0.04 3.65 4.12 1nutB1 ILE 181 H 0.01 0.06 -0.25 -0.55 8.25 7.52 1nutB1 ILE 181 HA 0.05 0.15 0.47 -0.75 4.18 4.10 1nutB1 ILE 181 HB -0.02 -0.04 0.03 -0.04 1.89 1.82 1nutB1 ILE 181 HG12 0.03 0.05 -0.04 -0.04 1.49 1.49 1nutB1 ILE 181 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.11 1nutB1 ILE 181 HG23 0.03 0.01 -0.26 -0.04 0.93 0.67 1nutB1 ILE 181 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1nutB1 LEU 182 H 0.03 0.03 -0.14 -0.55 8.37 7.74 1nutB1 LEU 182 HA 0.08 0.08 0.26 -0.75 4.35 4.02 1nutB1 LEU 182 HB2 0.06 0.18 0.15 -0.04 1.64 1.99 1nutB1 LEU 182 HB3 0.07 -0.02 -0.04 -0.04 1.64 1.61 1nutB1 LEU 182 HG 0.03 -0.09 -0.01 -0.04 1.64 1.53 1nutB1 LEU 182 HD13 0.22 0.03 -0.12 -0.04 0.93 1.01 1nutB1 LEU 182 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 1nutB1 ARG 183 H 0.02 0.65 -0.13 -0.55 8.46 8.44 1nutB1 ARG 183 HA 0.01 -0.02 0.25 -0.75 4.34 3.83 1nutB1 ARG 183 HB2 -0.00 -0.11 0.06 -0.04 1.90 1.82 1nutB1 ARG 183 HB3 0.01 0.23 0.06 -0.04 1.80 2.07 1nutB1 ARG 183 HG2 0.00 0.16 -0.04 -0.04 1.67 1.75 1nutB1 ARG 183 HG3 -0.02 -0.00 -0.26 -0.04 1.67 1.35 1nutB1 ARG 183 HD2 -0.01 -0.09 -0.05 -0.04 3.22 3.03 1nutB1 ARG 183 HD3 0.00 0.13 0.01 -0.04 3.22 3.32 1nutB1 MET 184 H -0.06 0.30 -0.66 -0.55 8.47 7.50 1nutB1 MET 184 HA -0.14 0.07 0.60 -0.75 4.52 4.30 1nutB1 MET 184 HB2 -0.34 0.17 0.09 -0.04 2.15 2.02 1nutB1 MET 184 HB3 -0.42 -0.07 0.11 -0.04 2.03 1.61 1nutB1 MET 184 HG2 -0.08 0.32 0.09 -0.04 2.63 2.92 1nutB1 MET 184 HG3 -0.10 -0.10 0.04 -0.04 2.56 2.37 1nutB1 MET 184 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 1nutB1 HIS 185 H -0.00 0.49 -0.32 -0.55 8.41 8.04 1nutB1 HIS 185 HA 0.02 0.16 0.86 -0.75 4.63 4.91 1nutB1 HIS 185 HB2 -0.01 -0.02 0.02 -0.04 3.26 3.22 1nutB1 HIS 185 HB3 0.01 0.20 0.11 -0.04 3.20 3.48 1nutB1 HIS 185 HD2 -0.00 0.05 -0.01 -0.04 6.97 6.96 1nutB1 HIS 185 HE1 -0.02 -0.11 -0.06 -0.04 7.75 7.52 1nutB1 GLN 186 H 0.02 0.25 -0.20 -0.55 8.47 8.00 1nutB1 GLN 186 HA 0.01 0.05 0.38 -0.75 4.36 4.04 1nutB1 GLN 186 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 1nutB1 GLN 186 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.02 1nutB1 GLN 186 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.28 1nutB1 GLN 186 HG3 0.00 0.17 0.05 -0.04 2.39 2.58 1nutB1 GLN 186 HE21 0.00 -0.08 0.02 -0.04 6.97 6.87 1nutB1 GLN 186 HE22 -0.00 0.39 0.16 -0.04 7.69 8.20 1nutB1 HIS 187 H 0.14 0.09 -0.34 -0.55 8.41 7.75 1nutB1 HIS 187 HA 0.00 0.06 0.42 -0.75 4.63 4.36 1nutB1 HIS 187 HB2 0.02 -0.05 0.08 -0.04 3.26 3.27 1nutB1 HIS 187 HB3 0.04 0.05 0.02 -0.04 3.20 3.27 1nutB1 HIS 187 HD2 0.04 -0.05 0.03 -0.04 6.97 6.95 1nutB1 HIS 187 HE1 0.14 0.03 -0.02 -0.04 7.75 7.86 1nutB1 ASN 188 H 0.08 0.39 -0.27 -0.55 8.53 8.18 1nutB1 ASN 188 HA 0.05 0.16 0.79 -0.75 4.76 5.01 1nutB1 ASN 188 HB2 0.07 0.19 0.20 -0.04 2.88 3.30 1nutB1 ASN 188 HB3 0.09 -0.09 0.31 -0.04 2.79 3.06 1nutB1 ASN 188 HD21 0.09 -0.08 0.04 -0.04 7.03 7.03 1nutB1 ASN 188 HD22 0.06 0.36 0.21 -0.04 7.74 8.32 1nutB1 ILE 189 H -0.21 0.45 -0.30 -0.55 8.25 7.64 1nutB1 ILE 189 HA -0.08 0.20 1.06 -0.75 4.18 4.60 1nutB1 ILE 189 HB -0.05 0.02 0.10 -0.04 1.89 1.91 1nutB1 ILE 189 HG12 0.02 -0.04 -0.11 -0.04 1.49 1.33 1nutB1 ILE 189 HG13 0.01 0.22 -0.21 -0.04 1.21 1.19 1nutB1 ILE 189 HG23 -0.01 -0.06 -0.19 -0.04 0.93 0.63 1nutB1 ILE 189 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.74 1nutB1 HIS 190 H 0.02 0.74 0.37 -0.55 8.41 9.00 1nutB1 HIS 190 HA 0.04 0.19 0.95 -0.75 4.63 5.06 1nutB1 HIS 190 HB2 -0.01 -0.13 0.15 -0.04 3.26 3.24 1nutB1 HIS 190 HB3 0.17 0.00 -0.05 -0.04 3.20 3.28 1nutB1 HIS 190 HD2 -0.06 0.04 -0.23 -0.04 6.97 6.68 1nutB1 HIS 190 HE1 0.05 0.07 -0.04 -0.04 7.75 7.78 1nutB1 LEU 191 H -0.01 0.25 0.09 -0.55 8.37 8.16 1nutB1 LEU 191 HA -0.11 0.14 0.88 -0.75 4.35 4.51 1nutB1 LEU 191 HB2 -0.06 0.03 0.14 -0.04 1.64 1.71 1nutB1 LEU 191 HB3 -0.08 -0.06 -0.05 -0.04 1.64 1.42 1nutB1 LEU 191 HG -0.03 0.11 -0.16 -0.04 1.64 1.52 1nutB1 LEU 191 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.69 1nutB1 LEU 191 HD23 -0.04 0.00 -0.22 -0.04 0.89 0.60 1nutB1 ALA 192 H -0.21 0.74 0.32 -0.55 8.40 8.71 1nutB1 ALA 192 HA -0.63 0.13 0.74 -0.75 4.34 3.83 1nutB1 ALA 192 HB3 -0.16 0.01 -0.05 -0.04 1.41 1.17 1nutB1 LYS 193 H -0.05 0.23 0.16 -0.55 8.42 8.20 1nutB1 LYS 193 HA -0.04 0.01 0.74 -0.75 4.32 4.27 1nutB1 LYS 193 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.76 1nutB1 LYS 193 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 1nutB1 LYS 193 HG2 0.04 0.03 0.16 -0.04 1.46 1.65 1nutB1 LYS 193 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1nutB1 LYS 193 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1nutB1 LYS 193 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1nutB1 LYS 193 HE2 0.06 0.04 0.03 -0.04 2.99 3.08 1nutB1 LYS 193 HE3 0.03 -0.02 0.01 -0.04 2.99 2.98 1nutB1 GLU 194 H -0.01 0.10 0.12 -0.55 8.60 8.26 1nutB1 GLU 194 HA 0.01 0.24 0.86 -0.75 4.29 4.65 1nutB1 GLU 194 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 1nutB1 GLU 194 HB3 -0.00 -0.03 0.18 -0.04 1.99 2.10 1nutB1 GLU 194 HG2 0.01 -0.01 0.08 -0.04 2.34 2.38 1nutB1 GLU 194 HG3 0.01 0.10 0.00 -0.04 2.34 2.40 1nutB1 PRO 195 HA 0.00 0.06 0.35 -0.51 4.44 4.34 1nutB1 PRO 195 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1nutB1 PRO 195 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1nutB1 PRO 195 HG2 0.02 0.01 -0.03 -0.04 2.03 1.98 1nutB1 PRO 195 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 1nutB1 PRO 195 HD2 0.02 0.10 0.30 -0.04 3.68 4.06 1nutB1 PRO 195 HD3 0.01 0.27 -0.08 -0.04 3.65 3.82 1nutB1 VAL 196 H 0.01 0.08 -0.70 -0.55 8.24 7.08 1nutB1 VAL 196 HA 0.00 0.18 0.90 -0.75 4.13 4.46 1nutB1 VAL 196 HB 0.01 -0.04 0.01 -0.04 2.12 2.06 1nutB1 VAL 196 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 1nutB1 VAL 196 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 1nutB1 GLN 197 H -0.00 0.20 0.06 -0.55 8.47 8.19 1nutB1 GLN 197 HA -0.00 0.02 0.43 -0.75 4.36 4.06 1nutB1 GLN 197 HB2 -0.01 0.05 0.12 -0.04 2.15 2.28 1nutB1 GLN 197 HB3 -0.01 0.03 0.23 -0.04 2.02 2.23 1nutB1 GLN 197 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 1nutB1 GLN 197 HG3 -0.01 -0.08 -0.10 -0.04 2.39 2.16 1nutB1 GLN 197 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1nutB1 GLN 197 HE22 -0.01 0.01 0.00 -0.04 7.69 7.64 1nutB1 ASN 198 H 0.00 0.26 0.16 -0.55 8.53 8.40 1nutB1 ASN 198 HA -0.01 0.19 0.85 -0.75 4.76 5.05 1nutB1 ASN 198 HB2 0.01 0.06 -0.23 -0.04 2.88 2.68 1nutB1 ASN 198 HB3 0.01 0.02 0.19 -0.04 2.79 2.96 1nutB1 ASN 198 HD21 0.00 -0.08 -0.04 -0.04 7.03 6.87 1nutB1 ASN 198 HD22 0.00 0.01 0.10 -0.04 7.74 7.81 1nutB1 GLU 199 H -0.02 0.24 -0.11 -0.55 8.60 8.18 1nutB1 GLU 199 HA -0.01 0.17 0.75 -0.75 4.29 4.44 1nutB1 GLU 199 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 1nutB1 GLU 199 HB3 -0.03 0.04 0.22 -0.04 1.99 2.18 1nutB1 GLU 199 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 1nutB1 GLU 199 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 1nutB1 ILE 200 H -0.03 0.30 -0.18 -0.55 8.25 7.80 1nutB1 ILE 200 HA -0.02 0.15 0.61 -0.75 4.18 4.16 1nutB1 ILE 200 HB -0.05 -0.11 0.12 -0.04 1.89 1.80 1nutB1 ILE 200 HG12 0.01 0.09 -0.04 -0.04 1.49 1.51 1nutB1 ILE 200 HG13 -0.01 -0.05 -0.12 -0.04 1.21 0.99 1nutB1 ILE 200 HG23 0.03 0.01 -0.16 -0.04 0.93 0.76 1nutB1 ILE 200 HD13 0.01 0.01 0.06 -0.04 0.88 0.92 1nutB1 SER 201 H 0.04 0.23 0.20 -0.55 8.46 8.37 1nutB1 SER 201 HA -0.01 0.24 1.08 -0.75 4.49 5.05 1nutB1 SER 201 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 1nutB1 SER 201 HB3 0.02 0.15 0.02 -0.04 3.93 4.08 1nutB1 ALA 202 H 0.01 0.20 0.13 -0.55 8.40 8.19 1nutB1 ALA 202 HA -0.02 0.11 0.39 -0.75 4.34 4.06 1nutB1 ALA 202 HB3 0.04 0.06 -0.04 -0.04 1.41 1.43 1nutB1 THR 203 H 0.02 0.04 -0.20 -0.55 8.28 7.59 1nutB1 THR 203 HA -0.03 0.15 0.38 -0.75 4.39 4.15 1nutB1 THR 203 HB 0.04 -0.05 0.05 -0.04 4.32 4.31 1nutB1 THR 203 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 1nutB1 TYR 204 H 0.13 0.06 -0.26 -0.55 8.29 7.66 1nutB1 TYR 204 HA -0.02 0.09 0.43 -0.75 4.56 4.30 1nutB1 TYR 204 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.10 1nutB1 TYR 204 HB3 -0.03 0.08 0.17 -0.04 2.98 3.17 1nutB1 TYR 204 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.03 1nutB1 TYR 204 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 1nutB1 ILE 205 H 0.00 0.30 -0.15 -0.55 8.25 7.85 1nutB1 ILE 205 HA -0.24 0.03 0.39 -0.75 4.18 3.60 1nutB1 ILE 205 HB -0.11 0.12 0.16 -0.04 1.89 2.02 1nutB1 ILE 205 HG12 0.05 0.11 -0.03 -0.04 1.49 1.59 1nutB1 ILE 205 HG13 -0.01 -0.05 -0.11 -0.04 1.21 1.00 1nutB1 ILE 205 HG23 -0.12 0.00 -0.14 -0.04 0.93 0.63 1nutB1 ILE 205 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 1nutB1 ARG 206 H -0.19 0.59 -0.12 -0.55 8.46 8.19 1nutB1 ARG 206 HA -0.32 0.04 0.44 -0.75 4.34 3.75 1nutB1 ARG 206 HB2 -0.13 0.05 0.18 -0.04 1.90 1.96 1nutB1 ARG 206 HB3 -0.12 -0.01 0.06 -0.04 1.80 1.69 1nutB1 ARG 206 HG2 -0.92 -0.07 0.08 -0.04 1.67 0.72 1nutB1 ARG 206 HG3 -0.28 0.17 0.15 -0.04 1.67 1.67 1nutB1 ARG 206 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 1nutB1 ARG 206 HD3 -0.11 0.21 0.10 -0.04 3.22 3.38 1nutB1 ARG 207 H -0.16 0.47 -0.11 -0.55 8.46 8.11 1nutB1 ARG 207 HA -0.07 0.05 0.42 -0.75 4.34 3.99 1nutB1 ARG 207 HB2 -0.05 0.00 0.12 -0.04 1.90 1.93 1nutB1 ARG 207 HB3 -0.14 0.03 0.17 -0.04 1.80 1.82 1nutB1 ARG 207 HG2 -0.05 0.01 -0.15 -0.04 1.67 1.44 1nutB1 ARG 207 HG3 -0.03 -0.00 0.04 -0.04 1.67 1.64 1nutB1 ARG 207 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 1nutB1 ARG 207 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1nutB1 ALA 208 H -0.42 0.64 -0.11 -0.55 8.40 7.97 1nutB1 ALA 208 HA -0.19 -0.01 0.35 -0.75 4.34 3.74 1nutB1 ALA 208 HB3 -0.45 0.01 0.00 -0.04 1.41 0.93 1nutB1 LEU 209 H -0.15 0.57 -0.11 -0.55 8.37 8.13 1nutB1 LEU 209 HA -0.04 0.05 0.38 -0.75 4.35 3.99 1nutB1 LEU 209 HB2 -0.04 0.12 0.19 -0.04 1.64 1.86 1nutB1 LEU 209 HB3 0.04 0.06 -0.02 -0.04 1.64 1.68 1nutB1 LEU 209 HG -0.09 0.04 0.04 -0.04 1.64 1.60 1nutB1 LEU 209 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.69 1nutB1 LEU 209 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1nutB1 GLY 210 H -0.04 0.46 -0.20 -0.55 8.43 8.11 1nutB1 GLY 210 HA2 0.01 0.06 0.54 -0.51 4.01 4.12 1nutB1 GLY 210 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 1nutB1 GLN 211 H -0.04 0.40 -0.30 -0.55 8.47 7.98 1nutB1 GLN 211 HA -0.01 0.07 0.66 -0.75 4.36 4.32 1nutB1 GLN 211 HB2 -0.03 0.03 0.12 -0.04 2.15 2.22 1nutB1 GLN 211 HB3 -0.01 -0.08 0.15 -0.04 2.02 2.03 1nutB1 GLN 211 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.30 1nutB1 GLN 211 HG3 -0.03 0.27 0.05 -0.04 2.39 2.64 1nutB1 GLN 211 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 1nutB1 GLN 211 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 1nutB1 GLY 212 H -0.02 0.45 -0.51 -0.55 8.43 7.81 1nutB1 GLY 212 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 1nutB1 GLY 212 HA3 -0.01 -0.00 0.44 -0.51 4.01 3.94 1nutB1 GLN 213 H -0.03 0.54 -0.12 -0.55 8.47 8.31 1nutB1 GLN 213 HA -0.00 0.11 0.66 -0.75 4.36 4.37 1nutB1 GLN 213 HB2 -0.05 -0.03 -0.01 -0.04 2.15 2.03 1nutB1 GLN 213 HB3 0.01 -0.04 0.05 -0.04 2.02 1.99 1nutB1 GLN 213 HG2 0.01 0.00 -0.05 -0.04 2.40 2.32 1nutB1 GLN 213 HG3 -0.01 0.09 -0.13 -0.04 2.39 2.30 1nutB1 GLN 213 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.93 1nutB1 GLN 213 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 1nutB1 SER 214 H 0.01 0.10 0.13 -0.55 8.46 8.15 1nutB1 SER 214 HA -0.01 0.10 0.55 -0.75 4.49 4.38 1nutB1 SER 214 HB2 0.01 0.07 0.11 -0.04 3.95 4.10 1nutB1 SER 214 HB3 0.03 0.03 0.13 -0.04 3.93 4.09 1nutB1 VAL 215 H -0.03 0.11 0.17 -0.55 8.24 7.94 1nutB1 VAL 215 HA 0.03 0.23 0.68 -0.75 4.13 4.32 1nutB1 VAL 215 HB -0.01 -0.12 0.11 -0.04 2.12 2.07 1nutB1 VAL 215 HG13 -0.08 0.06 -0.16 -0.04 0.97 0.75 1nutB1 VAL 215 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 1nutB1 LYS 216 H -0.06 0.04 0.08 -0.55 8.42 7.93 1nutB1 LYS 216 HA -0.21 0.04 0.46 -0.75 4.32 3.85 1nutB1 LYS 216 HB2 -0.19 0.01 0.14 -0.04 1.87 1.79 1nutB1 LYS 216 HB3 -0.28 0.06 0.04 -0.04 1.79 1.57 1nutB1 LYS 216 HG2 -1.87 0.03 -0.06 -0.04 1.46 -0.48 1nutB1 LYS 216 HG3 -0.50 -0.05 0.09 -0.04 1.46 0.97 1nutB1 LYS 216 HD2 -0.19 0.02 0.03 -0.04 1.69 1.50 1nutB1 LYS 216 HD3 -0.26 0.03 -0.01 -0.04 1.68 1.40 1nutB1 LYS 216 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 1nutB1 LYS 216 HE3 -0.28 -0.00 0.01 -0.04 2.99 2.68 1nutB1 TYR 217 H -0.28 0.16 0.21 -0.55 8.29 7.83 1nutB1 TYR 217 HA 0.02 -0.00 0.31 -0.75 4.56 4.13 1nutB1 TYR 217 HB2 0.02 0.24 0.18 -0.04 3.06 3.46 1nutB1 TYR 217 HB3 0.02 -0.01 0.15 -0.04 2.98 3.09 1nutB1 TYR 217 HD2 0.02 0.07 -0.09 -0.04 7.15 7.10 1nutB1 TYR 217 HE2 0.02 0.02 -0.04 -0.04 6.85 6.80 1nutB1 LEU 218 H 0.03 0.40 -0.27 -0.55 8.37 7.98 1nutB1 LEU 218 HA 0.07 0.15 0.83 -0.75 4.35 4.64 1nutB1 LEU 218 HB2 0.05 0.19 0.08 -0.04 1.64 1.92 1nutB1 LEU 218 HB3 0.06 -0.15 0.03 -0.04 1.64 1.54 1nutB1 LEU 218 HG 0.10 0.13 -0.28 -0.04 1.64 1.55 1nutB1 LEU 218 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.01 1nutB1 LEU 218 HD23 0.07 0.01 -0.11 -0.04 0.89 0.83 1nutB1 ILE 219 H 0.01 0.28 0.20 -0.55 8.25 8.19 1nutB1 ILE 219 HA 0.03 -0.04 0.75 -0.75 4.18 4.17 1nutB1 ILE 219 HB 0.03 0.18 0.13 -0.04 1.89 2.19 1nutB1 ILE 219 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.40 1nutB1 ILE 219 HG13 0.01 0.05 -0.37 -0.04 1.21 0.86 1nutB1 ILE 219 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.69 1nutB1 ILE 219 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 1nutB1 PRO 220 HA 0.01 0.08 0.45 -0.51 4.44 4.47 1nutB1 PRO 220 HB2 0.01 -0.11 0.05 -0.04 2.28 2.18 1nutB1 PRO 220 HB3 0.01 0.13 0.11 -0.04 2.02 2.22 1nutB1 PRO 220 HG2 0.00 0.10 0.03 -0.04 2.03 2.13 1nutB1 PRO 220 HG3 0.02 0.10 0.00 -0.04 2.03 2.11 1nutB1 PRO 220 HD2 0.03 0.19 0.08 -0.04 3.68 3.94 1nutB1 PRO 220 HD3 0.04 0.03 0.01 -0.04 3.65 3.68 1nutB1 ASP 221 H -0.01 0.22 0.21 -0.55 8.40 8.27 1nutB1 ASP 221 HA -0.05 0.07 0.44 -0.75 4.63 4.34 1nutB1 ASP 221 HB2 -0.00 0.00 0.16 -0.04 2.71 2.83 1nutB1 ASP 221 HB3 -0.01 0.07 0.01 -0.04 2.70 2.72 1nutB1 ALA 222 H 0.01 0.13 -0.17 -0.55 8.40 7.83 1nutB1 ALA 222 HA 0.04 0.11 0.40 -0.75 4.34 4.13 1nutB1 ALA 222 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 1nutB1 VAL 223 H 0.02 0.14 -0.40 -0.55 8.24 7.45 1nutB1 VAL 223 HA 0.06 0.07 0.49 -0.75 4.13 4.00 1nutB1 VAL 223 HB 0.03 0.14 0.03 -0.04 2.12 2.28 1nutB1 VAL 223 HG13 0.06 0.01 -0.10 -0.04 0.97 0.91 1nutB1 VAL 223 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.91 1nutB1 ILE 224 H 0.03 0.42 -0.19 -0.55 8.25 7.96 1nutB1 ILE 224 HA 0.05 0.05 0.34 -0.75 4.18 3.87 1nutB1 ILE 224 HB -0.01 0.16 0.17 -0.04 1.89 2.17 1nutB1 ILE 224 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.36 1nutB1 ILE 224 HG13 -0.00 0.10 -0.13 -0.04 1.21 1.13 1nutB1 ILE 224 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1nutB1 ILE 224 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.60 1nutB1 THR 225 H 0.05 0.44 -0.19 -0.55 8.28 8.03 1nutB1 THR 225 HA 0.02 0.04 0.38 -0.75 4.39 4.08 1nutB1 THR 225 HB 0.07 0.13 0.16 -0.04 4.32 4.64 1nutB1 THR 225 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.12 1nutB1 TYR 226 H 0.20 0.46 -0.18 -0.55 8.29 8.23 1nutB1 TYR 226 HA 0.16 0.02 0.37 -0.75 4.56 4.36 1nutB1 TYR 226 HB2 0.06 0.05 0.11 -0.04 3.06 3.24 1nutB1 TYR 226 HB3 0.04 0.06 0.14 -0.04 2.98 3.19 1nutB1 TYR 226 HD2 0.02 0.02 -0.19 -0.04 7.15 6.96 1nutB1 TYR 226 HE2 -0.18 -0.02 -0.03 -0.04 6.85 6.58 1nutB1 ILE 227 H 0.20 0.60 -0.20 -0.55 8.25 8.30 1nutB1 ILE 227 HA 0.09 -0.06 0.36 -0.75 4.18 3.82 1nutB1 ILE 227 HB 0.11 0.12 0.14 -0.04 1.89 2.23 1nutB1 ILE 227 HG12 0.28 -0.08 -0.05 -0.04 1.49 1.60 1nutB1 ILE 227 HG13 0.22 0.08 0.03 -0.04 1.21 1.50 1nutB1 ILE 227 HG23 0.13 -0.01 -0.22 -0.04 0.93 0.80 1nutB1 ILE 227 HD13 0.17 -0.04 -0.15 -0.04 0.88 0.83 1nutB1 LYS 228 H 0.03 0.50 -0.18 -0.55 8.42 8.21 1nutB1 LYS 228 HA -0.02 0.06 0.40 -0.75 4.32 4.01 1nutB1 LYS 228 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 1nutB1 LYS 228 HB3 -0.02 0.06 0.16 -0.04 1.79 1.95 1nutB1 LYS 228 HG2 -0.04 0.02 -0.16 -0.04 1.46 1.23 1nutB1 LYS 228 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 1nutB1 LYS 228 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1nutB1 LYS 228 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 1nutB1 LYS 228 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1nutB1 LYS 228 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1nutB1 ASP 229 H -0.07 0.70 0.01 -0.55 8.40 8.50 1nutB1 ASP 229 HA -0.17 0.00 0.39 -0.75 4.63 4.10 1nutB1 ASP 229 HB2 -0.25 0.04 0.16 -0.04 2.71 2.63 1nutB1 ASP 229 HB3 -0.46 -0.05 0.01 -0.04 2.70 2.16 1nutB1 HIS 230 H -0.15 0.51 -0.28 -0.55 8.41 7.94 1nutB1 HIS 230 HA -0.16 0.16 0.77 -0.75 4.63 4.64 1nutB1 HIS 230 HB2 -0.49 0.02 0.05 -0.04 3.26 2.80 1nutB1 HIS 230 HB3 -0.33 -0.08 0.12 -0.04 3.20 2.87 1nutB1 HIS 230 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.91 1nutB1 HIS 230 HE1 -0.40 -0.04 -0.03 -0.04 7.75 7.24 1nutB1 GLY 231 H -0.10 0.38 -0.40 -0.55 8.43 7.77 1nutB1 GLY 231 HA2 -0.06 0.06 0.31 -0.51 4.01 3.81 1nutB1 GLY 231 HA3 -0.07 -0.04 0.36 -0.51 4.01 3.76 1nutB1 LEU 232 H -0.11 0.42 -0.04 -0.55 8.37 8.09 1nutB1 LEU 232 HA -0.28 0.10 0.58 -0.75 4.35 4.00 1nutB1 LEU 232 HB2 -0.27 -0.03 0.01 -0.04 1.64 1.32 1nutB1 LEU 232 HB3 -0.91 -0.10 0.06 -0.04 1.64 0.65 1nutB1 LEU 232 HG -0.26 0.06 -0.07 -0.04 1.64 1.33 1nutB1 LEU 232 HD13 -0.27 -0.04 -0.06 -0.04 0.93 0.52 1nutB1 LEU 232 HD23 -0.62 0.03 -0.11 -0.04 0.89 0.15 1nutB1 TYR 233 H -0.46 0.08 0.11 -0.55 8.29 7.48 1nutB1 TYR 233 HA -0.02 0.02 0.30 -0.75 4.56 4.11 1nutB1 TYR 233 HB2 -0.02 0.12 -0.11 -0.04 3.06 3.01 1nutB1 TYR 233 HB3 -0.02 0.03 0.17 -0.04 2.98 3.12 1nutB1 TYR 233 HD2 -0.00 0.07 -0.11 -0.04 7.15 7.07 1nutB1 TYR 233 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 1nutB1 THR 234 H -0.01 0.09 -0.36 -0.55 8.28 7.45 1nutB1 THR 234 HA 0.02 0.27 0.51 -0.75 4.39 4.44 1nutB1 THR 234 HB -0.00 -0.00 0.03 -0.04 4.32 4.31 1nutB1 THR 234 HG23 -0.02 0.04 -0.23 -0.04 1.22 0.97