============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 8 1.040 -27.468 8.478 -3.145 -99.200 -91.000 TRP6 8 1.020 -29.504 9.655 -2.776 -99.200 -91.000 PHE 18 1.000 -31.258 14.952 12.681 -99.200 -91.000 TRP 32 1.040 -23.544 1.699 19.479 -99.200 -91.000 TRP6 32 1.020 -23.358 -0.373 18.314 -99.200 -91.000 TRP 35 1.040 -11.217 11.566 18.592 -99.200 -91.000 TRP6 35 1.020 -10.268 11.974 16.450 -99.200 -91.000 PHE 37 1.000 -16.894 6.681 24.265 -99.200 -91.000 PHE 43 1.000 -5.154 -0.261 19.872 -99.200 -91.000 PHE 45 1.000 -7.253 1.447 13.805 -99.200 -91.000 TRP 46 1.040 -16.352 2.651 14.469 -99.200 -91.000 TRP6 46 1.020 -15.699 0.569 15.454 -99.200 -91.000 TYR 48 0.840 -8.744 7.067 15.534 -99.200 -91.000 PHE 49 1.000 -11.051 7.801 9.214 -99.200 -91.000 HIS 51 0.900 -15.148 13.028 13.578 -99.200 -91.000 HIS 55 0.900 -24.918 16.139 10.625 -99.200 -91.000 PHE 56 1.000 -24.219 16.357 18.099 -99.200 -91.000 HIS 60 0.900 -24.560 19.907 13.410 -99.200 -91.000 PHE 63 1.000 -28.456 26.840 7.021 -99.200 -91.000 TRP 67 1.040 -22.833 25.770 3.276 -99.200 -91.000 TRP6 67 1.020 -22.786 27.235 1.411 -99.200 -91.000 TRP 68 1.040 -22.019 15.839 0.978 -99.200 -91.000 TRP6 68 1.020 -19.790 15.033 1.202 -99.200 -91.000 TRP 69 1.040 -27.218 19.956 -3.662 -99.200 -91.000 TRP6 69 1.020 -28.277 18.147 -4.805 -99.200 -91.000 TYR 70 0.840 -22.455 25.464 -4.977 -99.200 -91.000 TYR 97 0.840 -4.668 15.747 17.045 -99.200 -91.000 PHE 102 1.000 -6.382 22.980 21.029 -99.200 -91.000 TRP 106 1.040 -17.981 13.196 25.163 -99.200 -91.000 TRP6 106 1.020 -18.880 11.053 24.665 -99.200 -91.000 PHE 107 1.000 -15.335 15.617 17.777 -99.200 -91.000 TYR 115 0.840 -15.600 26.698 8.416 -99.200 -91.000 TYR 120 0.840 -9.871 21.055 -4.075 -99.200 -91.000 TRP 122 1.040 -12.399 31.975 -2.641 -99.200 -91.000 TRP6 122 1.020 -10.197 32.418 -1.887 -99.200 -91.000 TYR 134 0.840 -17.674 28.742 -11.006 -99.200 -91.000 PHE 142 1.000 -27.025 33.124 0.048 -99.200 -91.000 TRP 146 1.040 -22.811 27.649 6.693 -99.200 -91.000 TRP6 146 1.020 -21.749 25.662 7.399 -99.200 -91.000 TRP 151 1.040 -13.572 34.310 14.234 -99.200 -91.000 TRP6 151 1.020 -12.523 32.493 13.133 -99.200 -91.000 HIS 155 0.900 -16.346 24.764 12.253 -99.200 -91.000 PHE 167 1.000 0.333 26.844 -3.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nrfB1 GLU 91 HA -0.04 -0.08 0.22 -0.75 4.29 3.64 2nrfB1 GLU 91 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.04 2nrfB1 GLU 91 HB3 -0.04 -0.04 -0.01 -0.04 1.99 1.86 2nrfB1 GLU 91 HG2 -0.09 0.04 -0.19 -0.04 2.34 2.06 2nrfB1 GLU 91 HG3 -0.06 -0.00 0.01 -0.04 2.34 2.25 2nrfB1 ARG 92 H -0.06 0.16 0.12 -0.55 8.46 8.13 2nrfB1 ARG 92 HA -0.02 0.15 0.87 -0.75 4.34 4.58 2nrfB1 ARG 92 HB2 -0.07 -0.01 0.06 -0.04 1.90 1.84 2nrfB1 ARG 92 HB3 -0.07 -0.03 0.01 -0.04 1.80 1.67 2nrfB1 ARG 92 HG2 -0.09 0.02 -0.52 -0.04 1.67 1.04 2nrfB1 ARG 92 HG3 -0.14 0.01 -0.06 -0.04 1.67 1.44 2nrfB1 ARG 92 HD2 -0.09 -0.03 -0.03 -0.04 3.22 3.03 2nrfB1 ARG 92 HD3 -0.12 -0.03 -0.07 -0.04 3.22 2.96 2nrfB1 ALA 93 H -0.04 0.09 0.11 -0.55 8.40 8.01 2nrfB1 ALA 93 HA -0.21 0.07 0.48 -0.75 4.34 3.93 2nrfB1 ALA 93 HB3 -0.13 -0.01 0.05 -0.04 1.41 1.29 2nrfB1 GLY 94 H -0.09 0.07 0.16 -0.55 8.43 8.02 2nrfB1 GLY 94 HA2 -0.02 0.20 0.37 -0.51 4.01 4.06 2nrfB1 GLY 94 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.79 2nrfB1 PRO 95 HA 0.25 0.11 0.45 -0.51 4.44 4.74 2nrfB1 PRO 95 HB2 0.12 0.04 0.03 -0.04 2.28 2.43 2nrfB1 PRO 95 HB3 0.10 0.10 0.12 -0.04 2.02 2.31 2nrfB1 PRO 95 HG2 0.06 -0.12 0.16 -0.04 2.03 2.09 2nrfB1 PRO 95 HG3 0.04 0.12 0.12 -0.04 2.03 2.27 2nrfB1 PRO 95 HD2 0.02 0.11 0.25 -0.04 3.68 4.01 2nrfB1 PRO 95 HD3 0.02 0.23 0.18 -0.04 3.65 4.04 2nrfB1 VAL 96 H 0.11 0.14 -0.05 -0.55 8.24 7.89 2nrfB1 VAL 96 HA 0.18 0.09 0.35 -0.75 4.13 4.00 2nrfB1 VAL 96 HB 0.07 -0.07 0.11 -0.04 2.12 2.18 2nrfB1 VAL 96 HG13 0.25 0.02 -0.16 -0.04 0.97 1.04 2nrfB1 VAL 96 HG23 0.07 0.03 0.10 -0.04 0.95 1.12 2nrfB1 THR 97 H 0.11 0.08 -0.22 -0.55 8.28 7.70 2nrfB1 THR 97 HA 0.50 0.04 0.24 -0.75 4.39 4.41 2nrfB1 THR 97 HB 0.07 0.08 -0.06 -0.04 4.32 4.37 2nrfB1 THR 97 HG23 -0.16 0.04 -0.12 -0.04 1.22 0.94 2nrfB1 TRP 98 H 0.41 0.36 -0.47 -0.55 7.97 7.73 2nrfB1 TRP 98 HA 0.23 0.05 0.60 -0.75 4.62 4.75 2nrfB1 TRP 98 HB2 0.11 0.06 -0.03 -0.04 3.23 3.34 2nrfB1 TRP 98 HB3 0.10 0.06 0.16 -0.04 3.23 3.50 2nrfB1 TRP 98 HD1 0.06 -0.01 -0.03 -0.04 7.22 7.20 2nrfB1 TRP 98 HE1 0.04 0.00 -0.05 -0.04 10.20 10.15 2nrfB1 TRP 98 HE3 0.18 0.01 0.02 -0.04 7.59 7.75 2nrfB1 TRP 98 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.42 2nrfB1 TRP 98 HZ3 0.08 0.01 -0.01 -0.04 7.13 7.18 2nrfB1 TRP 98 HH2 0.03 0.01 -0.02 -0.04 7.19 7.18 2nrfB1 VAL 99 H 0.25 0.86 0.14 -0.55 8.24 8.95 2nrfB1 VAL 99 HA -0.26 -0.02 0.35 -0.75 4.13 3.44 2nrfB1 VAL 99 HB 0.11 0.08 0.10 -0.04 2.12 2.37 2nrfB1 VAL 99 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.88 2nrfB1 VAL 99 HG23 0.18 0.00 0.05 -0.04 0.95 1.14 2nrfB1 MET 100 H 0.17 0.44 -0.44 -0.55 8.47 8.10 2nrfB1 MET 100 HA -0.17 0.05 0.48 -0.75 4.52 4.13 2nrfB1 MET 100 HB2 -0.12 -0.02 -0.00 -0.04 2.15 1.97 2nrfB1 MET 100 HB3 0.20 0.11 0.04 -0.04 2.03 2.33 2nrfB1 MET 100 HG2 -3.19 -0.02 -0.10 -0.04 2.63 -0.72 2nrfB1 MET 100 HG3 -1.13 0.02 -0.41 -0.04 2.56 0.99 2nrfB1 MET 100 HE3 -0.39 -0.00 -0.07 -0.04 2.10 1.60 2nrfB1 MET 101 H 0.04 0.39 -0.13 -0.55 8.47 8.22 2nrfB1 MET 101 HA -0.20 -0.00 0.37 -0.75 4.52 3.93 2nrfB1 MET 101 HB2 -0.10 0.14 0.26 -0.04 2.15 2.40 2nrfB1 MET 101 HB3 -0.08 -0.05 -0.03 -0.04 2.03 1.82 2nrfB1 MET 101 HG2 0.24 -0.08 0.05 -0.04 2.63 2.79 2nrfB1 MET 101 HG3 0.53 0.26 0.16 -0.04 2.56 3.47 2nrfB1 MET 101 HE3 0.65 0.13 -0.05 -0.04 2.10 2.78 2nrfB1 ILE 102 H -0.52 0.68 0.01 -0.55 8.25 7.86 2nrfB1 ILE 102 HA -0.36 0.02 0.39 -0.75 4.18 3.48 2nrfB1 ILE 102 HB -1.15 0.08 0.07 -0.04 1.89 0.85 2nrfB1 ILE 102 HG12 -0.22 -0.03 -0.06 -0.04 1.49 1.15 2nrfB1 ILE 102 HG13 -0.36 -0.02 0.05 -0.04 1.21 0.85 2nrfB1 ILE 102 HG23 -0.30 0.02 -0.06 -0.04 0.93 0.55 2nrfB1 ILE 102 HD13 -0.17 0.00 -0.02 -0.04 0.88 0.65 2nrfB1 ALA 103 H -0.22 0.45 -0.30 -0.55 8.40 7.78 2nrfB1 ALA 103 HA -0.11 -0.01 0.39 -0.75 4.34 3.87 2nrfB1 ALA 103 HB3 -0.10 0.04 0.13 -0.04 1.41 1.44 2nrfB1 CYS 104 H -0.16 0.63 -0.09 -0.55 8.50 8.34 2nrfB1 CYS 104 HA -0.01 0.10 0.48 -0.75 4.58 4.39 2nrfB1 CYS 104 HB2 -0.20 0.13 0.09 -0.04 2.97 2.95 2nrfB1 CYS 104 HB3 -0.10 -0.10 0.02 -0.04 2.97 2.75 2nrfB1 VAL 105 H -0.14 0.44 -0.45 -0.55 8.24 7.54 2nrfB1 VAL 105 HA -0.09 0.00 0.61 -0.75 4.13 3.90 2nrfB1 VAL 105 HB -0.14 0.22 0.26 -0.04 2.12 2.41 2nrfB1 VAL 105 HG13 -0.06 -0.03 -0.08 -0.04 0.97 0.77 2nrfB1 VAL 105 HG23 -0.17 0.02 -0.01 -0.04 0.95 0.75 2nrfB1 VAL 106 H -0.09 0.76 0.19 -0.55 8.24 8.55 2nrfB1 VAL 106 HA -0.03 -0.03 0.34 -0.75 4.13 3.65 2nrfB1 VAL 106 HB -0.07 0.08 0.16 -0.04 2.12 2.25 2nrfB1 VAL 106 HG13 -0.05 -0.02 0.03 -0.04 0.97 0.88 2nrfB1 VAL 106 HG23 -0.07 0.03 0.02 -0.04 0.95 0.90 2nrfB1 VAL 107 H -0.01 0.36 -0.38 -0.55 8.24 7.67 2nrfB1 VAL 107 HA -0.02 0.04 0.66 -0.75 4.13 4.06 2nrfB1 VAL 107 HB 0.03 0.05 0.23 -0.04 2.12 2.39 2nrfB1 VAL 107 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 2nrfB1 VAL 107 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2nrfB1 PHE 108 H 0.17 0.53 0.01 -0.55 8.34 8.50 2nrfB1 PHE 108 HA -0.03 -0.01 0.45 -0.75 4.62 4.27 2nrfB1 PHE 108 HB2 -0.05 0.20 0.27 -0.04 3.15 3.52 2nrfB1 PHE 108 HB3 -0.06 0.11 0.14 -0.04 3.06 3.21 2nrfB1 PHE 108 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.19 2nrfB1 PHE 108 HE2 0.03 -0.09 -0.27 -0.04 7.38 7.01 2nrfB1 PHE 108 HZ 0.04 -0.15 -0.31 -0.04 7.32 6.87 2nrfB1 ILE 109 H 0.06 0.38 -0.58 -0.55 8.25 7.57 2nrfB1 ILE 109 HA 0.01 -0.02 0.19 -0.75 4.18 3.60 2nrfB1 ILE 109 HB -0.03 0.24 0.19 -0.04 1.89 2.25 2nrfB1 ILE 109 HG12 -0.01 -0.13 0.27 -0.04 1.49 1.58 2nrfB1 ILE 109 HG13 -0.02 -0.05 0.03 -0.04 1.21 1.13 2nrfB1 ILE 109 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.68 2nrfB1 ILE 109 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.69 2nrfB1 ALA 110 H -0.06 0.42 0.01 -0.55 8.40 8.22 2nrfB1 ALA 110 HA -0.09 -0.05 0.46 -0.75 4.34 3.91 2nrfB1 ALA 110 HB3 -0.11 0.04 0.12 -0.04 1.41 1.42 2nrfB1 MET 111 H -0.09 0.60 -0.25 -0.55 8.47 8.18 2nrfB1 MET 111 HA -0.07 0.04 0.11 -0.75 4.52 3.85 2nrfB1 MET 111 HB2 -0.21 0.12 0.07 -0.04 2.15 2.09 2nrfB1 MET 111 HB3 -0.14 -0.10 -0.16 -0.04 2.03 1.58 2nrfB1 MET 111 HG2 -0.01 -0.03 -0.03 -0.04 2.63 2.52 2nrfB1 MET 111 HG3 -0.04 0.04 -0.04 -0.04 2.56 2.47 2nrfB1 MET 111 HE3 -0.15 -0.03 -0.12 -0.04 2.10 1.76 2nrfB1 GLN 112 H -0.22 0.64 -0.21 -0.55 8.47 8.13 2nrfB1 GLN 112 HA -0.18 -0.04 0.50 -0.75 4.36 3.89 2nrfB1 GLN 112 HB2 -0.13 0.11 0.17 -0.04 2.15 2.27 2nrfB1 GLN 112 HB3 -0.12 -0.08 0.04 -0.04 2.02 1.82 2nrfB1 GLN 112 HG2 -0.59 0.39 0.04 -0.04 2.40 2.20 2nrfB1 GLN 112 HG3 -0.27 -0.10 -0.02 -0.04 2.39 1.95 2nrfB1 GLN 112 HE21 -0.73 -0.03 -0.12 -0.04 6.97 6.05 2nrfB1 GLN 112 HE22 -1.53 0.09 -0.02 -0.04 7.69 6.19 2nrfB1 ILE 113 H -0.09 0.43 -0.01 -0.55 8.25 8.03 2nrfB1 ILE 113 HA -0.05 -0.00 0.41 -0.75 4.18 3.79 2nrfB1 ILE 113 HB -0.06 0.03 0.25 -0.04 1.89 2.07 2nrfB1 ILE 113 HG12 -0.04 -0.04 0.03 -0.04 1.49 1.39 2nrfB1 ILE 113 HG13 -0.05 0.13 0.08 -0.04 1.21 1.33 2nrfB1 ILE 113 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2nrfB1 ILE 113 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 2nrfB1 LEU 114 H -0.07 0.44 0.14 -0.55 8.37 8.34 2nrfB1 LEU 114 HA -0.04 0.01 0.42 -0.75 4.35 4.00 2nrfB1 LEU 114 HB2 -0.06 0.05 -0.13 -0.04 1.64 1.45 2nrfB1 LEU 114 HB3 -0.05 -0.08 0.08 -0.04 1.64 1.55 2nrfB1 LEU 114 HG -0.09 0.06 0.14 -0.04 1.64 1.71 2nrfB1 LEU 114 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 2nrfB1 LEU 114 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.76 2nrfB1 GLY 115 H -0.05 0.35 -0.66 -0.55 8.43 7.52 2nrfB1 GLY 115 HA2 -0.03 0.09 0.38 -0.51 4.01 3.94 2nrfB1 GLY 115 HA3 -0.01 0.02 0.65 -0.51 4.01 4.16 2nrfB1 ASP 116 H 0.01 0.15 0.14 -0.55 8.40 8.16 2nrfB1 ASP 116 HA 0.06 0.05 0.33 -0.75 4.63 4.32 2nrfB1 ASP 116 HB2 0.09 -0.06 0.13 -0.04 2.71 2.83 2nrfB1 ASP 116 HB3 0.26 0.02 -0.03 -0.04 2.70 2.92 2nrfB1 GLN 117 H 0.02 0.07 -0.15 -0.55 8.47 7.87 2nrfB1 GLN 117 HA 0.00 0.05 0.28 -0.75 4.36 3.93 2nrfB1 GLN 117 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.17 2nrfB1 GLN 117 HB3 -0.01 0.06 0.00 -0.04 2.02 2.04 2nrfB1 GLN 117 HG2 -0.10 -0.01 0.03 -0.04 2.40 2.27 2nrfB1 GLN 117 HG3 -0.10 0.03 -0.00 -0.04 2.39 2.28 2nrfB1 GLN 117 HE21 -0.51 0.03 -0.06 -0.04 6.97 6.39 2nrfB1 GLN 117 HE22 -0.20 0.01 -0.05 -0.04 7.69 7.41 2nrfB1 GLU 118 H 0.04 0.19 -0.14 -0.55 8.60 8.15 2nrfB1 GLU 118 HA 0.16 -0.00 0.28 -0.75 4.29 3.96 2nrfB1 GLU 118 HB2 0.03 0.27 0.04 -0.04 2.09 2.39 2nrfB1 GLU 118 HB3 0.03 -0.02 -0.12 -0.04 1.99 1.84 2nrfB1 GLU 118 HG2 0.10 -0.07 0.05 -0.04 2.34 2.38 2nrfB1 GLU 118 HG3 0.05 0.07 0.06 -0.04 2.34 2.48 2nrfB1 VAL 119 H 0.06 0.39 -0.37 -0.55 8.24 7.76 2nrfB1 VAL 119 HA 0.04 0.03 0.41 -0.75 4.13 3.85 2nrfB1 VAL 119 HB 0.05 0.13 0.08 -0.04 2.12 2.34 2nrfB1 VAL 119 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 2nrfB1 VAL 119 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.69 2nrfB1 MET 120 H 0.17 0.62 0.08 -0.55 8.47 8.78 2nrfB1 MET 120 HA 0.19 -0.06 0.40 -0.75 4.52 4.29 2nrfB1 MET 120 HB2 0.25 0.15 0.10 -0.04 2.15 2.61 2nrfB1 MET 120 HB3 0.38 0.00 0.02 -0.04 2.03 2.39 2nrfB1 MET 120 HG2 0.23 -0.00 0.03 -0.04 2.63 2.85 2nrfB1 MET 120 HG3 0.32 -0.00 -0.03 -0.04 2.56 2.81 2nrfB1 MET 120 HE3 0.19 -0.01 -0.14 -0.04 2.10 2.11 2nrfB1 LEU 121 H 0.25 0.41 -0.63 -0.55 8.37 7.86 2nrfB1 LEU 121 HA 0.05 -0.02 0.25 -0.75 4.35 3.87 2nrfB1 LEU 121 HB2 0.22 0.02 0.02 -0.04 1.64 1.87 2nrfB1 LEU 121 HB3 0.42 0.09 -0.04 -0.04 1.64 2.07 2nrfB1 LEU 121 HG 0.21 -0.02 0.03 -0.04 1.64 1.81 2nrfB1 LEU 121 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2nrfB1 LEU 121 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.96 2nrfB1 TRP 122 H 0.50 0.50 -0.47 -0.55 7.97 7.96 2nrfB1 TRP 122 HA 0.26 0.11 0.79 -0.75 4.62 5.02 2nrfB1 TRP 122 HB2 0.09 0.23 0.24 -0.04 3.23 3.75 2nrfB1 TRP 122 HB3 0.10 -0.10 0.01 -0.04 3.23 3.20 2nrfB1 TRP 122 HD1 0.09 0.31 0.01 -0.04 7.22 7.59 2nrfB1 TRP 122 HE1 0.06 -0.04 -0.04 -0.04 10.20 10.13 2nrfB1 TRP 122 HE3 -0.04 -0.00 0.00 -0.04 7.59 7.51 2nrfB1 TRP 122 HZ2 0.03 -0.02 -0.02 -0.04 7.44 7.39 2nrfB1 TRP 122 HZ3 -0.09 -0.03 -0.00 -0.04 7.13 6.96 2nrfB1 TRP 122 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.10 2nrfB1 LEU 123 H 0.33 0.21 0.09 -0.55 8.37 8.46 2nrfB1 LEU 123 HA 0.49 0.18 0.90 -0.75 4.35 5.17 2nrfB1 LEU 123 HB2 0.18 -0.01 -0.11 -0.04 1.64 1.66 2nrfB1 LEU 123 HB3 0.22 -0.05 -0.12 -0.04 1.64 1.65 2nrfB1 LEU 123 HG 0.22 0.04 -0.13 -0.04 1.64 1.73 2nrfB1 LEU 123 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 2nrfB1 LEU 123 HD23 0.26 0.03 -0.28 -0.04 0.89 0.86 2nrfB1 ALA 124 H 0.15 0.43 0.13 -0.55 8.40 8.57 2nrfB1 ALA 124 HA -0.04 -0.04 0.33 -0.75 4.34 3.83 2nrfB1 ALA 124 HB3 -0.27 -0.00 0.10 -0.04 1.41 1.19 2nrfB1 TRP 125 H -0.22 0.13 0.21 -0.55 7.97 7.55 2nrfB1 TRP 125 HA -0.28 0.21 0.40 -0.75 4.62 4.19 2nrfB1 TRP 125 HB2 -0.42 -0.03 0.11 -0.04 3.23 2.85 2nrfB1 TRP 125 HB3 -0.32 -0.01 0.14 -0.04 3.23 2.99 2nrfB1 TRP 125 HD1 -0.16 0.07 -0.36 -0.04 7.22 6.74 2nrfB1 TRP 125 HE1 -0.02 -0.03 -0.09 -0.04 10.20 10.02 2nrfB1 TRP 125 HE3 -0.24 0.04 0.00 -0.04 7.59 7.35 2nrfB1 TRP 125 HZ2 0.27 -0.04 -0.02 -0.04 7.44 7.60 2nrfB1 TRP 125 HZ3 0.12 0.14 0.13 -0.04 7.13 7.47 2nrfB1 TRP 125 HH2 0.20 -0.02 0.03 -0.04 7.19 7.36 2nrfB1 PRO 126 HA -0.39 -0.04 0.28 -0.51 4.44 3.77 2nrfB1 PRO 126 HB2 -0.50 -0.01 0.03 -0.04 2.28 1.75 2nrfB1 PRO 126 HB3 -0.52 -0.03 -0.18 -0.04 2.02 1.25 2nrfB1 PRO 126 HG2 -1.40 0.02 -0.04 -0.04 2.03 0.57 2nrfB1 PRO 126 HG3 -0.94 0.14 -0.03 -0.04 2.03 1.16 2nrfB1 PRO 126 HD2 -2.09 0.05 0.01 -0.04 3.68 1.61 2nrfB1 PRO 126 HD3 -1.10 0.12 0.00 -0.04 3.65 2.63 2nrfB1 PHE 127 H -0.28 0.14 0.06 -0.55 8.34 7.70 2nrfB1 PHE 127 HA -0.20 0.18 0.75 -0.75 4.62 4.60 2nrfB1 PHE 127 HB2 -0.05 -0.07 0.15 -0.04 3.15 3.14 2nrfB1 PHE 127 HB3 -0.94 0.10 0.03 -0.04 3.06 2.21 2nrfB1 PHE 127 HD2 -0.00 0.06 -0.13 -0.04 7.28 7.16 2nrfB1 PHE 127 HE2 0.06 0.05 -0.09 -0.04 7.38 7.36 2nrfB1 PHE 127 HZ 0.06 0.09 0.02 -0.04 7.32 7.45 2nrfB1 ASP 128 H -0.43 0.17 -0.36 -0.55 8.40 7.24 2nrfB1 ASP 128 HA -0.14 0.17 0.41 -0.75 4.63 4.32 2nrfB1 ASP 128 HB2 -0.31 0.15 -0.18 -0.04 2.71 2.32 2nrfB1 ASP 128 HB3 -0.40 -0.12 -0.08 -0.04 2.70 2.05 2nrfB1 PRO 129 HA -0.22 0.11 0.43 -0.51 4.44 4.24 2nrfB1 PRO 129 HB2 -0.10 -0.01 0.09 -0.04 2.28 2.22 2nrfB1 PRO 129 HB3 -0.12 0.07 0.07 -0.04 2.02 2.00 2nrfB1 PRO 129 HG2 -0.07 0.07 0.08 -0.04 2.03 2.07 2nrfB1 PRO 129 HG3 -0.09 0.09 0.06 -0.04 2.03 2.05 2nrfB1 PRO 129 HD2 -0.10 0.11 0.20 -0.04 3.68 3.85 2nrfB1 PRO 129 HD3 -0.09 0.22 0.13 -0.04 3.65 3.87 2nrfB1 THR 130 H -0.16 0.15 -0.15 -0.55 8.28 7.58 2nrfB1 THR 130 HA -0.09 0.05 0.31 -0.75 4.39 3.90 2nrfB1 THR 130 HB -0.13 0.06 -0.06 -0.04 4.32 4.15 2nrfB1 THR 130 HG23 -0.06 0.01 0.04 -0.04 1.22 1.16 2nrfB1 LEU 131 H -0.33 0.35 -0.74 -0.55 8.37 7.10 2nrfB1 LEU 131 HA -0.30 0.13 0.75 -0.75 4.35 4.17 2nrfB1 LEU 131 HB2 -0.54 0.03 0.03 -0.04 1.64 1.12 2nrfB1 LEU 131 HB3 -0.46 0.04 0.11 -0.04 1.64 1.29 2nrfB1 LEU 131 HG -0.46 -0.15 -0.15 -0.04 1.64 0.84 2nrfB1 LEU 131 HD13 -1.26 0.00 -0.06 -0.04 0.93 -0.43 2nrfB1 LEU 131 HD23 -0.23 0.03 -0.11 -0.04 0.89 0.54 2nrfB1 LYS 132 H -0.40 0.67 0.02 -0.55 8.42 8.16 2nrfB1 LYS 132 HA -0.53 0.06 0.31 -0.75 4.32 3.41 2nrfB1 LYS 132 HB2 -0.53 -0.03 0.08 -0.04 1.87 1.35 2nrfB1 LYS 132 HB3 -0.40 -0.04 0.15 -0.04 1.79 1.46 2nrfB1 LYS 132 HG2 -0.52 0.56 0.18 -0.04 1.46 1.64 2nrfB1 LYS 132 HG3 -1.62 -0.06 -0.10 -0.04 1.46 -0.36 2nrfB1 LYS 132 HD2 -0.51 -0.03 -0.03 -0.04 1.69 1.08 2nrfB1 LYS 132 HD3 -0.47 -0.02 -0.01 -0.04 1.68 1.14 2nrfB1 LYS 132 HE2 -0.24 -0.02 0.08 -0.04 2.99 2.77 2nrfB1 LYS 132 HE3 -0.22 -0.06 0.04 -0.04 2.99 2.71 2nrfB1 PHE 133 H -0.36 0.16 -0.39 -0.55 8.34 7.20 2nrfB1 PHE 133 HA -0.78 0.18 0.77 -0.75 4.62 4.04 2nrfB1 PHE 133 HB2 -0.18 0.04 0.02 -0.04 3.15 2.99 2nrfB1 PHE 133 HB3 -0.12 -0.03 0.13 -0.04 3.06 3.00 2nrfB1 PHE 133 HD2 -0.11 0.04 -0.01 -0.04 7.28 7.15 2nrfB1 PHE 133 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.27 2nrfB1 PHE 133 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.20 2nrfB1 GLU 134 H -0.54 0.60 -0.20 -0.55 8.60 7.91 2nrfB1 GLU 134 HA -0.55 0.02 0.58 -0.75 4.29 3.59 2nrfB1 GLU 134 HB2 -0.86 0.29 0.29 -0.04 2.09 1.77 2nrfB1 GLU 134 HB3 -2.27 -0.06 0.20 -0.04 1.99 -0.18 2nrfB1 GLU 134 HG2 -0.22 -0.04 0.07 -0.04 2.34 2.10 2nrfB1 GLU 134 HG3 -0.28 -0.04 0.06 -0.04 2.34 2.04 2nrfB1 PHE 135 H -0.04 0.49 0.10 -0.55 8.34 8.34 2nrfB1 PHE 135 HA 0.19 0.09 0.22 -0.75 4.62 4.37 2nrfB1 PHE 135 HB2 0.19 -0.03 0.09 -0.04 3.15 3.37 2nrfB1 PHE 135 HB3 0.29 -0.02 0.03 -0.04 3.06 3.32 2nrfB1 PHE 135 HD2 0.09 -0.04 0.12 -0.04 7.28 7.42 2nrfB1 PHE 135 HE2 0.06 -0.03 0.07 -0.04 7.38 7.44 2nrfB1 PHE 135 HZ 0.18 -0.04 0.05 -0.04 7.32 7.47 2nrfB1 TRP 136 H 0.24 0.13 -0.26 -0.55 7.97 7.53 2nrfB1 TRP 136 HA 0.29 0.03 0.42 -0.75 4.62 4.60 2nrfB1 TRP 136 HB2 0.13 -0.03 0.10 -0.04 3.23 3.39 2nrfB1 TRP 136 HB3 0.13 -0.02 0.11 -0.04 3.23 3.41 2nrfB1 TRP 136 HD1 0.10 -0.07 -0.20 -0.04 7.22 7.00 2nrfB1 TRP 136 HE1 0.08 0.52 0.15 -0.04 10.20 10.92 2nrfB1 TRP 136 HE3 0.12 -0.06 0.02 -0.04 7.59 7.63 2nrfB1 TRP 136 HZ2 -0.07 0.09 0.07 -0.04 7.44 7.49 2nrfB1 TRP 136 HZ3 0.05 -0.01 0.04 -0.04 7.13 7.17 2nrfB1 TRP 136 HH2 -0.05 -0.00 0.04 -0.04 7.19 7.14 2nrfB1 ARG 137 H -1.06 0.52 -0.16 -0.55 8.46 7.21 2nrfB1 ARG 137 HA -0.08 0.13 0.32 -0.75 4.34 3.95 2nrfB1 ARG 137 HB2 -1.01 0.12 0.11 -0.04 1.90 1.09 2nrfB1 ARG 137 HB3 -0.64 -0.02 0.07 -0.04 1.80 1.17 2nrfB1 ARG 137 HG2 -0.21 0.21 -0.13 -0.04 1.67 1.51 2nrfB1 ARG 137 HG3 -1.28 -0.17 0.08 -0.04 1.67 0.26 2nrfB1 ARG 137 HD2 -0.74 0.03 0.08 -0.04 3.22 2.55 2nrfB1 ARG 137 HD3 -0.36 -0.03 -0.09 -0.04 3.22 2.70 2nrfB1 TYR 138 H -0.34 0.40 -0.37 -0.55 8.29 7.43 2nrfB1 TYR 138 HA -0.77 0.07 0.46 -0.75 4.56 3.56 2nrfB1 TYR 138 HB2 -0.58 0.11 0.06 -0.04 3.06 2.61 2nrfB1 TYR 138 HB3 -0.73 -0.06 0.09 -0.04 2.98 2.24 2nrfB1 TYR 138 HD2 -0.80 0.02 0.07 -0.04 7.15 6.41 2nrfB1 TYR 138 HE2 -0.72 0.01 -0.06 -0.04 6.85 6.03 2nrfB1 PHE 139 H 0.32 0.49 -0.31 -0.55 8.34 8.30 2nrfB1 PHE 139 HA 0.19 0.22 1.04 -0.75 4.62 5.32 2nrfB1 PHE 139 HB2 0.15 0.03 0.11 -0.04 3.15 3.41 2nrfB1 PHE 139 HB3 0.11 -0.09 0.03 -0.04 3.06 3.07 2nrfB1 PHE 139 HD2 0.19 0.07 0.04 -0.04 7.28 7.54 2nrfB1 PHE 139 HE2 0.19 0.00 -0.04 -0.04 7.38 7.49 2nrfB1 PHE 139 HZ 0.11 -0.02 -0.04 -0.04 7.32 7.32 2nrfB1 THR 140 H 0.35 0.67 0.22 -0.55 8.28 8.97 2nrfB1 THR 140 HA 0.13 -0.08 0.27 -0.75 4.39 3.95 2nrfB1 THR 140 HB 0.22 -0.08 0.08 -0.04 4.32 4.50 2nrfB1 THR 140 HG23 0.38 0.04 0.05 -0.04 1.22 1.65 2nrfB1 HIS 141 H 0.16 0.27 -0.60 -0.55 8.41 7.69 2nrfB1 HIS 141 HA 0.02 0.06 0.41 -0.75 4.63 4.37 2nrfB1 HIS 141 HB2 -0.27 0.01 0.05 -0.04 3.26 3.01 2nrfB1 HIS 141 HB3 -0.05 0.11 0.03 -0.04 3.20 3.24 2nrfB1 HIS 141 HD2 0.32 0.20 -0.40 -0.04 6.97 7.04 2nrfB1 HIS 141 HE1 0.31 -0.02 0.06 -0.04 7.75 8.05 2nrfB1 ALA 142 H -0.30 0.46 -0.21 -0.55 8.40 7.80 2nrfB1 ALA 142 HA 0.04 0.34 0.60 -0.75 4.34 4.56 2nrfB1 ALA 142 HB3 -0.07 -0.03 0.08 -0.04 1.41 1.36 2nrfB1 LEU 143 H -0.04 0.23 -0.25 -0.55 8.37 7.76 2nrfB1 LEU 143 HA -0.02 0.01 0.36 -0.75 4.35 3.95 2nrfB1 LEU 143 HB2 0.01 0.19 0.12 -0.04 1.64 1.93 2nrfB1 LEU 143 HB3 0.01 -0.00 0.02 -0.04 1.64 1.62 2nrfB1 LEU 143 HG -0.04 -0.05 -0.08 -0.04 1.64 1.43 2nrfB1 LEU 143 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 2nrfB1 LEU 143 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2nrfB1 MET 144 H -0.14 0.20 -0.80 -0.55 8.47 7.18 2nrfB1 MET 144 HA -0.09 0.21 1.15 -0.75 4.52 5.04 2nrfB1 MET 144 HB2 -0.07 0.08 0.06 -0.04 2.15 2.18 2nrfB1 MET 144 HB3 -0.26 -0.00 -0.16 -0.04 2.03 1.57 2nrfB1 MET 144 HG2 -0.00 0.01 -0.22 -0.04 2.63 2.38 2nrfB1 MET 144 HG3 0.02 0.02 -0.37 -0.04 2.56 2.19 2nrfB1 MET 144 HE3 0.10 0.04 -0.14 -0.04 2.10 2.05 2nrfB1 HIS 145 H 0.00 0.26 0.12 -0.55 8.41 8.25 2nrfB1 HIS 145 HA -0.20 0.17 0.79 -0.75 4.63 4.64 2nrfB1 HIS 145 HB2 0.08 0.07 0.01 -0.04 3.26 3.38 2nrfB1 HIS 145 HB3 -0.15 -0.17 0.01 -0.04 3.20 2.85 2nrfB1 HIS 145 HD2 -0.97 0.00 -0.23 -0.04 6.97 5.73 2nrfB1 HIS 145 HE1 -0.13 0.07 -0.15 -0.04 7.75 7.49 2nrfB1 PHE 146 H 0.78 0.08 0.15 -0.55 8.34 8.79 2nrfB1 PHE 146 HA 0.22 0.28 0.89 -0.75 4.62 5.25 2nrfB1 PHE 146 HB2 0.18 -0.02 0.04 -0.04 3.15 3.31 2nrfB1 PHE 146 HB3 0.13 0.03 0.10 -0.04 3.06 3.28 2nrfB1 PHE 146 HD2 0.13 -0.02 -0.04 -0.04 7.28 7.31 2nrfB1 PHE 146 HE2 0.15 0.02 -0.09 -0.04 7.38 7.43 2nrfB1 PHE 146 HZ 0.12 0.11 -0.45 -0.04 7.32 7.06 2nrfB1 SER 147 H 0.55 0.05 0.10 -0.55 8.46 8.62 2nrfB1 SER 147 HA 0.36 0.28 0.65 -0.75 4.49 5.03 2nrfB1 SER 147 HB2 0.21 -0.03 0.18 -0.04 3.95 4.27 2nrfB1 SER 147 HB3 0.25 0.23 -0.18 -0.04 3.93 4.19 2nrfB1 LEU 148 H 0.23 0.26 0.16 -0.55 8.37 8.47 2nrfB1 LEU 148 HA -0.04 0.15 0.45 -0.75 4.35 4.15 2nrfB1 LEU 148 HB2 0.13 0.06 0.19 -0.04 1.64 1.99 2nrfB1 LEU 148 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 2nrfB1 LEU 148 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 2nrfB1 LEU 148 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 2nrfB1 LEU 148 HD23 0.05 0.02 0.02 -0.04 0.89 0.94 2nrfB1 MET 149 H 0.16 0.14 -0.03 -0.55 8.47 8.19 2nrfB1 MET 149 HA 0.23 0.11 0.40 -0.75 4.52 4.50 2nrfB1 MET 149 HB2 0.25 0.05 -0.03 -0.04 2.15 2.38 2nrfB1 MET 149 HB3 0.33 0.09 0.07 -0.04 2.03 2.47 2nrfB1 MET 149 HG2 0.15 0.12 0.04 -0.04 2.63 2.89 2nrfB1 MET 149 HG3 0.15 0.02 0.08 -0.04 2.56 2.76 2nrfB1 MET 149 HE3 0.12 -0.01 0.11 -0.04 2.10 2.29 2nrfB1 HIS 150 H 0.33 -0.01 -0.36 -0.55 8.41 7.83 2nrfB1 HIS 150 HA 0.31 0.10 0.34 -0.75 4.63 4.63 2nrfB1 HIS 150 HB2 0.26 0.03 0.11 -0.04 3.26 3.62 2nrfB1 HIS 150 HB3 0.27 -0.02 0.19 -0.04 3.20 3.60 2nrfB1 HIS 150 HD2 0.37 -0.01 0.10 -0.04 6.97 7.39 2nrfB1 HIS 150 HE1 0.18 0.39 0.05 -0.04 7.75 8.32 2nrfB1 ILE 151 H -0.02 0.54 -0.10 -0.55 8.25 8.13 2nrfB1 ILE 151 HA -0.60 0.03 0.47 -0.75 4.18 3.32 2nrfB1 ILE 151 HB -0.66 -0.05 0.05 -0.04 1.89 1.19 2nrfB1 ILE 151 HG12 -0.48 -0.01 -0.17 -0.04 1.49 0.79 2nrfB1 ILE 151 HG13 -0.88 -0.05 0.00 -0.04 1.21 0.24 2nrfB1 ILE 151 HG23 -0.73 0.09 0.09 -0.04 0.93 0.33 2nrfB1 ILE 151 HD13 -0.55 0.01 -0.08 -0.04 0.88 0.22 2nrfB1 LEU 152 H -0.08 0.55 -0.10 -0.55 8.37 8.20 2nrfB1 LEU 152 HA -0.21 0.03 0.33 -0.75 4.35 3.75 2nrfB1 LEU 152 HB2 -0.16 0.06 0.12 -0.04 1.64 1.61 2nrfB1 LEU 152 HB3 -0.10 -0.01 0.20 -0.04 1.64 1.69 2nrfB1 LEU 152 HG -0.56 -0.02 -0.27 -0.04 1.64 0.75 2nrfB1 LEU 152 HD13 -0.26 -0.00 -0.00 -0.04 0.93 0.62 2nrfB1 LEU 152 HD23 -0.31 -0.01 -0.04 -0.04 0.89 0.50 2nrfB1 PHE 153 H 0.34 0.65 -0.03 -0.55 8.34 8.75 2nrfB1 PHE 153 HA -0.04 0.06 0.53 -0.75 4.62 4.42 2nrfB1 PHE 153 HB2 0.60 0.10 0.13 -0.04 3.15 3.95 2nrfB1 PHE 153 HB3 0.92 -0.01 -0.00 -0.04 3.06 3.92 2nrfB1 PHE 153 HD2 0.19 0.09 0.07 -0.04 7.28 7.60 2nrfB1 PHE 153 HE2 0.10 -0.02 0.01 -0.04 7.38 7.43 2nrfB1 PHE 153 HZ 0.08 0.01 -0.00 -0.04 7.32 7.37 2nrfB1 ASN 154 H 0.42 0.43 -0.14 -0.55 8.53 8.69 2nrfB1 ASN 154 HA 0.39 0.03 0.46 -0.75 4.76 4.89 2nrfB1 ASN 154 HB2 0.14 0.16 0.17 -0.04 2.88 3.31 2nrfB1 ASN 154 HB3 0.30 -0.06 -0.04 -0.04 2.79 2.95 2nrfB1 ASN 154 HD21 0.67 0.01 0.05 -0.04 7.03 7.73 2nrfB1 ASN 154 HD22 0.37 -0.14 0.05 -0.04 7.74 7.98 2nrfB1 LEU 155 H -0.00 0.61 -0.20 -0.55 8.37 8.23 2nrfB1 LEU 155 HA 0.20 0.03 0.50 -0.75 4.35 4.32 2nrfB1 LEU 155 HB2 -0.12 0.16 0.06 -0.04 1.64 1.71 2nrfB1 LEU 155 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 2nrfB1 LEU 155 HG -0.28 0.15 0.04 -0.04 1.64 1.51 2nrfB1 LEU 155 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.62 2nrfB1 LEU 155 HD23 -0.17 -0.03 -0.08 -0.04 0.89 0.57 2nrfB1 LEU 156 H -0.07 0.34 -0.32 -0.55 8.37 7.77 2nrfB1 LEU 156 HA -0.10 0.09 0.61 -0.75 4.35 4.20 2nrfB1 LEU 156 HB2 -0.45 0.12 0.25 -0.04 1.64 1.52 2nrfB1 LEU 156 HB3 -0.53 -0.05 0.03 -0.04 1.64 1.04 2nrfB1 LEU 156 HG -0.34 0.14 0.06 -0.04 1.64 1.47 2nrfB1 LEU 156 HD13 -0.56 -0.02 -0.03 -0.04 0.93 0.28 2nrfB1 LEU 156 HD23 -0.38 -0.01 0.03 -0.04 0.89 0.49 2nrfB1 TRP 157 H -0.08 0.61 0.01 -0.55 7.97 7.97 2nrfB1 TRP 157 HA 0.03 0.02 0.40 -0.75 4.62 4.32 2nrfB1 TRP 157 HB2 -0.29 0.12 0.17 -0.04 3.23 3.19 2nrfB1 TRP 157 HB3 -0.21 -0.06 0.02 -0.04 3.23 2.95 2nrfB1 TRP 157 HD1 -2.04 -0.00 -0.06 -0.04 7.22 5.07 2nrfB1 TRP 157 HE1 -2.25 0.04 0.01 -0.04 10.20 7.96 2nrfB1 TRP 157 HE3 0.09 -0.09 0.05 -0.04 7.59 7.60 2nrfB1 TRP 157 HZ2 0.10 0.44 -0.42 -0.04 7.44 7.52 2nrfB1 TRP 157 HZ3 0.21 -0.03 -0.05 -0.04 7.13 7.21 2nrfB1 TRP 157 HH2 0.19 -0.06 -0.16 -0.04 7.19 7.12 2nrfB1 TRP 158 H 0.42 0.43 -0.30 -0.55 7.97 7.98 2nrfB1 TRP 158 HA 0.14 -0.04 0.52 -0.75 4.62 4.49 2nrfB1 TRP 158 HB2 0.14 0.02 0.09 -0.04 3.23 3.43 2nrfB1 TRP 158 HB3 0.12 0.05 0.14 -0.04 3.23 3.50 2nrfB1 TRP 158 HD1 0.15 0.09 -0.22 -0.04 7.22 7.20 2nrfB1 TRP 158 HE1 0.09 0.47 0.17 -0.04 10.20 10.89 2nrfB1 TRP 158 HE3 0.11 0.01 -0.03 -0.04 7.59 7.63 2nrfB1 TRP 158 HZ2 0.06 0.05 -0.28 -0.04 7.44 7.22 2nrfB1 TRP 158 HZ3 0.08 0.02 -0.06 -0.04 7.13 7.13 2nrfB1 TRP 158 HH2 0.05 -0.00 -0.13 -0.04 7.19 7.07 2nrfB1 TRP 159 H 0.45 0.30 -0.54 -0.55 7.97 7.63 2nrfB1 TRP 159 HA -0.00 0.03 0.53 -0.75 4.62 4.42 2nrfB1 TRP 159 HB2 0.12 -0.00 0.14 -0.04 3.23 3.44 2nrfB1 TRP 159 HB3 0.04 0.13 0.33 -0.04 3.23 3.69 2nrfB1 TRP 159 HD1 0.01 0.00 -0.04 -0.04 7.22 7.16 2nrfB1 TRP 159 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.08 2nrfB1 TRP 159 HE3 0.14 0.01 0.01 -0.04 7.59 7.70 2nrfB1 TRP 159 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.41 2nrfB1 TRP 159 HZ3 0.13 -0.03 0.01 -0.04 7.13 7.20 2nrfB1 TRP 159 HH2 0.02 0.04 0.01 -0.04 7.19 7.22 2nrfB1 TYR 160 H 0.42 0.57 -0.04 -0.55 8.29 8.69 2nrfB1 TYR 160 HA -0.29 0.10 0.48 -0.75 4.56 4.10 2nrfB1 TYR 160 HB2 0.17 0.02 0.09 -0.04 3.06 3.30 2nrfB1 TYR 160 HB3 0.17 0.03 0.16 -0.04 2.98 3.30 2nrfB1 TYR 160 HD2 0.19 0.01 0.00 -0.04 7.15 7.32 2nrfB1 TYR 160 HE2 0.09 0.00 -0.02 -0.04 6.85 6.89 2nrfB1 LEU 161 H 0.07 0.57 0.05 -0.55 8.37 8.52 2nrfB1 LEU 161 HA -0.46 0.07 0.49 -0.75 4.35 3.70 2nrfB1 LEU 161 HB2 -0.01 0.08 0.21 -0.04 1.64 1.88 2nrfB1 LEU 161 HB3 -0.09 -0.03 0.00 -0.04 1.64 1.48 2nrfB1 LEU 161 HG 0.29 0.01 0.11 -0.04 1.64 2.01 2nrfB1 LEU 161 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.67 2nrfB1 LEU 161 HD23 -0.14 0.00 -0.07 -0.04 0.89 0.65 2nrfB1 GLY 162 H -0.29 0.24 -0.05 -0.55 8.43 7.78 2nrfB1 GLY 162 HA2 -0.52 -0.05 0.30 -0.51 4.01 3.23 2nrfB1 GLY 162 HA3 -1.07 0.24 0.33 -0.51 4.01 3.00 2nrfB1 GLY 163 H -0.43 0.34 -0.68 -0.55 8.43 7.11 2nrfB1 GLY 163 HA2 -0.33 -0.10 0.66 -0.51 4.01 3.73 2nrfB1 GLY 163 HA3 -0.47 0.21 0.32 -0.51 4.01 3.56 2nrfB1 ALA 164 H -0.36 0.47 -0.08 -0.55 8.40 7.88 2nrfB1 ALA 164 HA -0.22 0.05 0.49 -0.75 4.34 3.91 2nrfB1 ALA 164 HB3 -0.34 0.05 0.18 -0.04 1.41 1.26 2nrfB1 VAL 165 H -0.23 0.51 -0.08 -0.55 8.24 7.89 2nrfB1 VAL 165 HA -0.07 0.09 0.40 -0.75 4.13 3.79 2nrfB1 VAL 165 HB -0.21 0.01 0.02 -0.04 2.12 1.90 2nrfB1 VAL 165 HG13 -0.15 0.01 -0.32 -0.04 0.97 0.47 2nrfB1 VAL 165 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 2nrfB1 GLU 166 H -0.21 0.39 -0.20 -0.55 8.60 8.03 2nrfB1 GLU 166 HA -0.09 0.26 0.22 -0.75 4.29 3.92 2nrfB1 GLU 166 HB2 -0.13 -0.04 0.10 -0.04 2.09 1.98 2nrfB1 GLU 166 HB3 -0.17 0.13 0.19 -0.04 1.99 2.10 2nrfB1 GLU 166 HG2 -0.07 0.14 -0.22 -0.04 2.34 2.14 2nrfB1 GLU 166 HG3 -0.05 -0.12 -0.13 -0.04 2.34 2.01 2nrfB1 LYS 167 H -0.15 0.42 -0.42 -0.55 8.42 7.72 2nrfB1 LYS 167 HA -0.08 -0.02 0.38 -0.75 4.32 3.84 2nrfB1 LYS 167 HB2 -0.14 0.05 0.16 -0.04 1.87 1.90 2nrfB1 LYS 167 HB3 -0.13 0.06 0.21 -0.04 1.79 1.89 2nrfB1 LYS 167 HG2 -0.07 0.05 -0.30 -0.04 1.46 1.09 2nrfB1 LYS 167 HG3 -0.08 -0.05 0.03 -0.04 1.46 1.31 2nrfB1 LYS 167 HD2 -0.10 -0.03 -0.03 -0.04 1.69 1.49 2nrfB1 LYS 167 HD3 -0.09 0.01 -0.01 -0.04 1.68 1.55 2nrfB1 LYS 167 HE2 -0.05 0.03 -0.05 -0.04 2.99 2.88 2nrfB1 LYS 167 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2nrfB1 ARG 168 H -0.09 0.53 -0.01 -0.55 8.46 8.35 2nrfB1 ARG 168 HA -0.04 0.10 0.61 -0.75 4.34 4.25 2nrfB1 ARG 168 HB2 -0.04 -0.04 0.10 -0.04 1.90 1.88 2nrfB1 ARG 168 HB3 -0.03 0.06 0.07 -0.04 1.80 1.86 2nrfB1 ARG 168 HG2 -0.07 -0.12 0.06 -0.04 1.67 1.49 2nrfB1 ARG 168 HG3 -0.09 0.02 0.05 -0.04 1.67 1.61 2nrfB1 ARG 168 HD2 -0.03 0.00 -0.17 -0.04 3.22 2.98 2nrfB1 ARG 168 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.17 2nrfB1 LEU 169 H -0.04 0.51 0.07 -0.55 8.37 8.36 2nrfB1 LEU 169 HA -0.01 0.19 0.88 -0.75 4.35 4.65 2nrfB1 LEU 169 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 2nrfB1 LEU 169 HB3 0.02 -0.05 0.11 -0.04 1.64 1.68 2nrfB1 LEU 169 HG 0.00 -0.01 0.06 -0.04 1.64 1.66 2nrfB1 LEU 169 HD13 0.18 -0.02 -0.04 -0.04 0.93 1.00 2nrfB1 LEU 169 HD23 0.02 0.05 -0.23 -0.04 0.89 0.70 2nrfB1 GLY 170 H -0.05 0.28 -0.11 -0.55 8.43 8.01 2nrfB1 GLY 170 HA2 -0.03 0.18 0.42 -0.51 4.01 4.07 2nrfB1 GLY 170 HA3 -0.02 0.12 0.80 -0.51 4.01 4.39 2nrfB1 SER 171 H -0.01 0.21 0.23 -0.55 8.46 8.34 2nrfB1 SER 171 HA -0.02 0.04 0.51 -0.75 4.49 4.27 2nrfB1 SER 171 HB2 0.01 0.05 0.16 -0.04 3.95 4.13 2nrfB1 SER 171 HB3 0.03 -0.01 0.05 -0.04 3.93 3.96 2nrfB1 GLY 172 H -0.00 0.15 0.02 -0.55 8.43 8.06 2nrfB1 GLY 172 HA2 0.01 0.05 0.45 -0.51 4.01 4.01 2nrfB1 GLY 172 HA3 0.00 0.13 0.29 -0.51 4.01 3.92 2nrfB1 LYS 173 H -0.02 0.21 -0.35 -0.55 8.42 7.70 2nrfB1 LYS 173 HA -0.05 0.03 0.28 -0.75 4.32 3.83 2nrfB1 LYS 173 HB2 -0.03 0.11 -0.02 -0.04 1.87 1.88 2nrfB1 LYS 173 HB3 -0.07 0.15 -0.19 -0.04 1.79 1.64 2nrfB1 LYS 173 HG2 -0.09 0.04 -0.10 -0.04 1.46 1.28 2nrfB1 LYS 173 HG3 -0.26 -0.07 -0.21 -0.04 1.46 0.87 2nrfB1 LYS 173 HD2 -0.14 0.01 -0.05 -0.04 1.69 1.47 2nrfB1 LYS 173 HD3 -0.08 -0.07 0.01 -0.04 1.68 1.50 2nrfB1 LYS 173 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2nrfB1 LYS 173 HE3 0.05 0.05 0.00 -0.04 2.99 3.06 2nrfB1 LEU 174 H -0.05 0.29 -0.36 -0.55 8.37 7.70 2nrfB1 LEU 174 HA -0.09 0.02 0.34 -0.75 4.35 3.87 2nrfB1 LEU 174 HB2 -0.11 0.04 0.07 -0.04 1.64 1.61 2nrfB1 LEU 174 HB3 -0.01 0.01 0.15 -0.04 1.64 1.76 2nrfB1 LEU 174 HG 0.06 -0.01 -0.22 -0.04 1.64 1.42 2nrfB1 LEU 174 HD13 -0.31 -0.01 0.02 -0.04 0.93 0.58 2nrfB1 LEU 174 HD23 -0.37 -0.01 0.03 -0.04 0.89 0.50 2nrfB1 ILE 175 H 0.04 0.61 0.07 -0.55 8.25 8.42 2nrfB1 ILE 175 HA 0.13 -0.02 0.46 -0.75 4.18 4.00 2nrfB1 ILE 175 HB 0.04 0.11 0.20 -0.04 1.89 2.20 2nrfB1 ILE 175 HG12 0.10 -0.05 0.06 -0.04 1.49 1.55 2nrfB1 ILE 175 HG13 0.06 0.18 0.12 -0.04 1.21 1.53 2nrfB1 ILE 175 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2nrfB1 ILE 175 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 2nrfB1 VAL 176 H 0.03 0.55 -0.10 -0.55 8.24 8.18 2nrfB1 VAL 176 HA 0.07 -0.03 0.40 -0.75 4.13 3.82 2nrfB1 VAL 176 HB 0.01 0.11 0.09 -0.04 2.12 2.29 2nrfB1 VAL 176 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.78 2nrfB1 VAL 176 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 2nrfB1 ILE 177 H -0.01 0.52 -0.09 -0.55 8.25 8.12 2nrfB1 ILE 177 HA 0.04 -0.01 0.36 -0.75 4.18 3.82 2nrfB1 ILE 177 HB -0.00 0.08 0.06 -0.04 1.89 1.98 2nrfB1 ILE 177 HG12 -0.26 -0.07 0.02 -0.04 1.49 1.15 2nrfB1 ILE 177 HG13 -0.15 0.54 0.21 -0.04 1.21 1.77 2nrfB1 ILE 177 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 2nrfB1 ILE 177 HD13 -0.50 -0.05 -0.13 -0.04 0.88 0.15 2nrfB1 THR 178 H 0.13 0.61 -0.26 -0.55 8.28 8.21 2nrfB1 THR 178 HA 0.25 -0.05 0.44 -0.75 4.39 4.29 2nrfB1 THR 178 HB 0.21 0.18 0.25 -0.04 4.32 4.91 2nrfB1 THR 178 HG23 0.20 -0.03 -0.10 -0.04 1.22 1.24 2nrfB1 LEU 179 H 0.16 0.76 0.14 -0.55 8.37 8.88 2nrfB1 LEU 179 HA 0.34 -0.01 0.34 -0.75 4.35 4.26 2nrfB1 LEU 179 HB2 0.15 0.01 0.17 -0.04 1.64 1.93 2nrfB1 LEU 179 HB3 0.28 -0.02 -0.01 -0.04 1.64 1.86 2nrfB1 LEU 179 HG 0.09 0.14 0.03 -0.04 1.64 1.87 2nrfB1 LEU 179 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2nrfB1 LEU 179 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.79 2nrfB1 ILE 180 H 0.16 0.65 0.00 -0.55 8.25 8.51 2nrfB1 ILE 180 HA 0.18 0.01 0.41 -0.75 4.18 4.02 2nrfB1 ILE 180 HB 0.13 0.03 0.13 -0.04 1.89 2.14 2nrfB1 ILE 180 HG12 0.12 -0.04 0.04 -0.04 1.49 1.57 2nrfB1 ILE 180 HG13 0.11 0.19 0.11 -0.04 1.21 1.58 2nrfB1 ILE 180 HG23 0.11 -0.02 -0.05 -0.04 0.93 0.93 2nrfB1 ILE 180 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.88 2nrfB1 SER 181 H 0.17 0.54 -0.10 -0.55 8.46 8.52 2nrfB1 SER 181 HA 0.17 -0.08 0.31 -0.75 4.49 4.14 2nrfB1 SER 181 HB2 0.21 -0.07 0.07 -0.04 3.95 4.11 2nrfB1 SER 181 HB3 0.17 0.02 0.21 -0.04 3.93 4.29 2nrfB1 ALA 182 H 0.24 0.80 -0.19 -0.55 8.40 8.71 2nrfB1 ALA 182 HA 0.28 -0.12 0.49 -0.75 4.34 4.23 2nrfB1 ALA 182 HB3 0.24 0.02 0.14 -0.04 1.41 1.77 2nrfB1 LEU 183 H 0.25 0.59 0.05 -0.55 8.37 8.72 2nrfB1 LEU 183 HA 0.38 0.17 0.53 -0.75 4.35 4.67 2nrfB1 LEU 183 HB2 0.18 0.14 0.29 -0.04 1.64 2.20 2nrfB1 LEU 183 HB3 0.15 -0.08 -0.01 -0.04 1.64 1.65 2nrfB1 LEU 183 HG -0.06 0.04 0.06 -0.04 1.64 1.65 2nrfB1 LEU 183 HD13 0.21 -0.04 -0.03 -0.04 0.93 1.02 2nrfB1 LEU 183 HD23 -0.40 0.04 0.03 -0.04 0.89 0.52 2nrfB1 LEU 184 H 0.18 0.73 0.06 -0.55 8.37 8.79 2nrfB1 LEU 184 HA 0.15 0.02 0.33 -0.75 4.35 4.10 2nrfB1 LEU 184 HB2 0.13 0.10 0.03 -0.04 1.64 1.86 2nrfB1 LEU 184 HB3 0.12 -0.04 -0.11 -0.04 1.64 1.57 2nrfB1 LEU 184 HG 0.09 0.01 -0.01 -0.04 1.64 1.68 2nrfB1 LEU 184 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 2nrfB1 LEU 184 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.94 2nrfB1 SER 185 H 0.14 0.44 -0.11 -0.55 8.46 8.39 2nrfB1 SER 185 HA -0.01 -0.08 0.37 -0.75 4.49 4.02 2nrfB1 SER 185 HB2 0.05 0.07 0.12 -0.04 3.95 4.15 2nrfB1 SER 185 HB3 0.13 -0.07 0.14 -0.04 3.93 4.08 2nrfB1 GLY 186 H 0.16 0.63 -0.28 -0.55 8.43 8.40 2nrfB1 GLY 186 HA2 -0.40 -0.08 0.38 -0.51 4.01 3.41 2nrfB1 GLY 186 HA3 -0.21 0.19 0.36 -0.51 4.01 3.83 2nrfB1 TYR 187 H -0.05 0.71 -0.07 -0.55 8.29 8.33 2nrfB1 TYR 187 HA -0.80 0.00 0.47 -0.75 4.56 3.47 2nrfB1 TYR 187 HB2 0.24 0.01 0.12 -0.04 3.06 3.38 2nrfB1 TYR 187 HB3 -0.01 0.15 0.20 -0.04 2.98 3.27 2nrfB1 TYR 187 HD2 0.13 0.02 -0.06 -0.04 7.15 7.21 2nrfB1 TYR 187 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2nrfB1 VAL 188 H -0.14 0.53 -0.09 -0.55 8.24 7.99 2nrfB1 VAL 188 HA -0.25 0.03 0.42 -0.75 4.13 3.58 2nrfB1 VAL 188 HB -0.10 0.05 0.11 -0.04 2.12 2.14 2nrfB1 VAL 188 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 2nrfB1 VAL 188 HG23 0.09 0.03 -0.01 -0.04 0.95 1.02 2nrfB1 GLN 189 H -0.50 0.57 -0.20 -0.55 8.47 7.79 2nrfB1 GLN 189 HA -0.39 -0.04 0.47 -0.75 4.36 3.65 2nrfB1 GLN 189 HB2 -0.65 -0.03 0.08 -0.04 2.15 1.50 2nrfB1 GLN 189 HB3 -1.36 0.15 0.18 -0.04 2.02 0.95 2nrfB1 GLN 189 HG2 -1.39 -0.06 -0.10 -0.04 2.40 0.81 2nrfB1 GLN 189 HG3 -1.30 0.14 -0.32 -0.04 2.39 0.87 2nrfB1 GLN 189 HE21 -0.18 -0.04 -0.05 -0.04 6.97 6.65 2nrfB1 GLN 189 HE22 -0.22 0.15 -0.15 -0.04 7.69 7.43 2nrfB1 GLN 190 H -1.03 0.75 0.05 -0.55 8.47 7.70 2nrfB1 GLN 190 HA -0.42 0.10 0.08 -0.75 4.36 3.36 2nrfB1 GLN 190 HB2 -1.38 -0.00 0.01 -0.04 2.15 0.75 2nrfB1 GLN 190 HB3 -1.12 0.07 0.15 -0.04 2.02 1.08 2nrfB1 GLN 190 HG2 -0.20 -0.07 -0.17 -0.04 2.40 1.93 2nrfB1 GLN 190 HG3 -0.07 0.00 -0.11 -0.04 2.39 2.17 2nrfB1 GLN 190 HE21 -0.34 -0.07 -0.04 -0.04 6.97 6.48 2nrfB1 GLN 190 HE22 -0.36 0.01 0.04 -0.04 7.69 7.34 2nrfB1 LYS 191 H -0.66 0.56 -0.33 -0.55 8.42 7.43 2nrfB1 LYS 191 HA -0.47 -0.02 0.31 -0.75 4.32 3.38 2nrfB1 LYS 191 HB2 -0.94 -0.00 0.10 -0.04 1.87 0.99 2nrfB1 LYS 191 HB3 -0.72 0.05 0.14 -0.04 1.79 1.21 2nrfB1 LYS 191 HG2 -0.97 -0.06 -0.03 -0.04 1.46 0.36 2nrfB1 LYS 191 HG3 -1.87 0.02 -0.28 -0.04 1.46 -0.70 2nrfB1 LYS 191 HD2 -0.49 0.01 0.04 -0.04 1.69 1.21 2nrfB1 LYS 191 HD3 -0.41 -0.02 0.00 -0.04 1.68 1.21 2nrfB1 LYS 191 HE2 -0.35 -0.03 -0.02 -0.04 2.99 2.55 2nrfB1 LYS 191 HE3 -0.56 0.00 -0.04 -0.04 2.99 2.35 2nrfB1 PHE 192 H -0.23 0.38 -0.20 -0.55 8.34 7.74 2nrfB1 PHE 192 HA -0.16 0.18 0.88 -0.75 4.62 4.77 2nrfB1 PHE 192 HB2 -0.23 0.08 0.14 -0.04 3.15 3.10 2nrfB1 PHE 192 HB3 -0.16 -0.07 0.14 -0.04 3.06 2.92 2nrfB1 PHE 192 HD2 -0.18 0.22 0.09 -0.04 7.28 7.36 2nrfB1 PHE 192 HE2 -0.12 -0.03 -0.00 -0.04 7.38 7.19 2nrfB1 PHE 192 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.15 2nrfB1 SER 193 H -0.17 0.48 -0.05 -0.55 8.46 8.17 2nrfB1 SER 193 HA -0.04 0.13 0.84 -0.75 4.49 4.66 2nrfB1 SER 193 HB2 -0.14 0.04 -0.03 -0.04 3.95 3.77 2nrfB1 SER 193 HB3 -0.05 -0.06 0.16 -0.04 3.93 3.94 2nrfB1 GLY 194 H -0.14 0.42 0.07 -0.55 8.43 8.24 2nrfB1 GLY 194 HA2 -0.02 0.07 0.39 -0.51 4.01 3.93 2nrfB1 GLY 194 HA3 0.08 0.13 0.74 -0.51 4.01 4.45 2nrfB1 PRO 195 HA 0.01 0.05 0.38 -0.51 4.44 4.38 2nrfB1 PRO 195 HB2 -0.48 0.16 0.02 -0.04 2.28 1.94 2nrfB1 PRO 195 HB3 0.02 0.10 -0.07 -0.04 2.02 2.02 2nrfB1 PRO 195 HG2 -0.92 -0.01 -0.00 -0.04 2.03 1.06 2nrfB1 PRO 195 HG3 -0.10 0.05 0.11 -0.04 2.03 2.05 2nrfB1 PRO 195 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 2nrfB1 PRO 195 HD3 -0.04 0.14 0.15 -0.04 3.65 3.86 2nrfB1 TRP 196 H 0.08 0.18 -0.77 -0.55 7.97 6.91 2nrfB1 TRP 196 HA -0.04 0.19 1.09 -0.75 4.62 5.11 2nrfB1 TRP 196 HB2 -0.02 0.03 0.14 -0.04 3.23 3.33 2nrfB1 TRP 196 HB3 -0.06 -0.05 -0.00 -0.04 3.23 3.08 2nrfB1 TRP 196 HD1 0.00 0.04 -0.02 -0.04 7.22 7.21 2nrfB1 TRP 196 HE1 0.04 0.02 -0.02 -0.04 10.20 10.20 2nrfB1 TRP 196 HE3 -0.12 -0.02 -0.04 -0.04 7.59 7.37 2nrfB1 TRP 196 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.35 2nrfB1 TRP 196 HZ3 -0.40 -0.03 -0.19 -0.04 7.13 6.46 2nrfB1 TRP 196 HH2 -1.34 -0.01 -0.10 -0.04 7.19 5.71 2nrfB1 PHE 197 H -0.22 0.43 0.17 -0.55 8.34 8.16 2nrfB1 PHE 197 HA 0.08 0.05 0.51 -0.75 4.62 4.50 2nrfB1 PHE 197 HB2 0.05 -0.08 0.06 -0.04 3.15 3.14 2nrfB1 PHE 197 HB3 -0.03 0.17 -0.24 -0.04 3.06 2.93 2nrfB1 PHE 197 HD2 -0.05 0.03 -0.40 -0.04 7.28 6.83 2nrfB1 PHE 197 HE2 -0.54 -0.02 -0.07 -0.04 7.38 6.71 2nrfB1 PHE 197 HZ -0.93 0.03 0.02 -0.04 7.32 6.39 2nrfB1 GLY 198 H 0.60 0.24 0.22 -0.55 8.43 8.94 2nrfB1 GLY 198 HA2 0.23 0.33 0.62 -0.51 4.01 4.68 2nrfB1 GLY 198 HA3 0.24 -0.01 0.39 -0.51 4.01 4.13 2nrfB1 GLY 199 H 0.00 0.27 0.40 -0.55 8.43 8.56 2nrfB1 GLY 199 HA2 -0.53 0.00 0.34 -0.51 4.01 3.31 2nrfB1 GLY 199 HA3 0.31 0.09 1.06 -0.51 4.01 4.96 2nrfB1 LEU 200 H 0.28 0.16 0.14 -0.55 8.37 8.40 2nrfB1 LEU 200 HA 0.19 0.17 0.84 -0.75 4.35 4.79 2nrfB1 LEU 200 HB2 0.21 0.12 -0.01 -0.04 1.64 1.92 2nrfB1 LEU 200 HB3 0.24 -0.02 0.07 -0.04 1.64 1.89 2nrfB1 LEU 200 HG 0.07 -0.09 0.06 -0.04 1.64 1.63 2nrfB1 LEU 200 HD13 -0.12 0.03 -0.07 -0.04 0.93 0.73 2nrfB1 LEU 200 HD23 -0.51 0.02 -0.11 -0.04 0.89 0.25 2nrfB1 SER 201 H 0.44 0.21 -0.19 -0.55 8.46 8.38 2nrfB1 SER 201 HA 0.65 0.13 0.66 -0.75 4.49 5.18 2nrfB1 SER 201 HB2 0.64 0.09 0.05 -0.04 3.95 4.69 2nrfB1 SER 201 HB3 0.68 0.01 0.08 -0.04 3.93 4.66 2nrfB1 GLY 202 H 0.39 0.15 -0.16 -0.55 8.43 8.26 2nrfB1 GLY 202 HA2 0.45 0.17 0.44 -0.51 4.01 4.56 2nrfB1 GLY 202 HA3 0.29 0.16 0.28 -0.51 4.01 4.23 2nrfB1 VAL 203 H 0.31 0.05 -0.27 -0.55 8.24 7.78 2nrfB1 VAL 203 HA 0.27 0.13 0.36 -0.75 4.13 4.14 2nrfB1 VAL 203 HB 0.30 0.06 0.01 -0.04 2.12 2.45 2nrfB1 VAL 203 HG13 0.38 0.01 -0.08 -0.04 0.97 1.24 2nrfB1 VAL 203 HG23 0.22 0.02 -0.00 -0.04 0.95 1.15 2nrfB1 VAL 204 H 0.37 0.30 -0.34 -0.55 8.24 8.02 2nrfB1 VAL 204 HA 0.23 0.00 0.39 -0.75 4.13 3.99 2nrfB1 VAL 204 HB 0.39 0.06 0.21 -0.04 2.12 2.75 2nrfB1 VAL 204 HG13 -0.40 -0.00 -0.16 -0.04 0.97 0.36 2nrfB1 VAL 204 HG23 0.29 0.05 0.11 -0.04 0.95 1.36 2nrfB1 TYR 205 H 0.47 0.51 -0.24 -0.55 8.29 8.48 2nrfB1 TYR 205 HA 0.07 0.02 0.38 -0.75 4.56 4.27 2nrfB1 TYR 205 HB2 0.23 0.15 0.15 -0.04 3.06 3.55 2nrfB1 TYR 205 HB3 0.15 -0.01 -0.07 -0.04 2.98 3.01 2nrfB1 TYR 205 HD2 0.08 0.09 0.10 -0.04 7.15 7.38 2nrfB1 TYR 205 HE2 -0.37 -0.02 0.08 -0.04 6.85 6.50 2nrfB1 ALA 206 H 0.27 0.29 -0.61 -0.55 8.40 7.80 2nrfB1 ALA 206 HA 0.21 0.09 0.69 -0.75 4.34 4.57 2nrfB1 ALA 206 HB3 0.20 0.05 0.18 -0.04 1.41 1.79 2nrfB1 LEU 207 H 0.16 0.47 -0.04 -0.55 8.37 8.42 2nrfB1 LEU 207 HA 0.12 0.01 0.40 -0.75 4.35 4.13 2nrfB1 LEU 207 HB2 0.09 0.17 0.18 -0.04 1.64 2.03 2nrfB1 LEU 207 HB3 0.02 -0.10 -0.00 -0.04 1.64 1.52 2nrfB1 LEU 207 HG 0.14 0.12 -0.00 -0.04 1.64 1.86 2nrfB1 LEU 207 HD13 0.10 -0.04 -0.04 -0.04 0.93 0.91 2nrfB1 LEU 207 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 2nrfB1 MET 208 H 0.03 0.56 -0.17 -0.55 8.47 8.34 2nrfB1 MET 208 HA -0.02 -0.00 0.45 -0.75 4.52 4.19 2nrfB1 MET 208 HB2 -0.10 0.13 0.10 -0.04 2.15 2.23 2nrfB1 MET 208 HB3 -0.18 -0.02 -0.00 -0.04 2.03 1.78 2nrfB1 MET 208 HG2 -0.46 -0.08 -0.02 -0.04 2.63 2.02 2nrfB1 MET 208 HG3 -0.31 0.24 -0.09 -0.04 2.56 2.37 2nrfB1 MET 208 HE3 -1.50 -0.04 0.00 -0.04 2.10 0.52 2nrfB1 GLY 209 H 0.14 0.41 -0.27 -0.55 8.43 8.16 2nrfB1 GLY 209 HA2 0.21 0.04 0.48 -0.51 4.01 4.23 2nrfB1 GLY 209 HA3 0.18 0.10 0.34 -0.51 4.01 4.13 2nrfB1 TYR 210 H 0.26 0.47 -0.20 -0.55 8.29 8.27 2nrfB1 TYR 210 HA 0.11 0.14 0.41 -0.75 4.56 4.46 2nrfB1 TYR 210 HB2 0.08 0.02 0.12 -0.04 3.06 3.24 2nrfB1 TYR 210 HB3 0.05 -0.04 0.13 -0.04 2.98 3.08 2nrfB1 TYR 210 HD2 0.03 0.06 -0.13 -0.04 7.15 7.07 2nrfB1 TYR 210 HE2 0.01 0.02 -0.24 -0.04 6.85 6.59 2nrfB1 VAL 211 H 0.20 0.58 -0.03 -0.55 8.24 8.43 2nrfB1 VAL 211 HA -0.00 0.05 0.27 -0.75 4.13 3.69 2nrfB1 VAL 211 HB 0.06 0.12 0.08 -0.04 2.12 2.34 2nrfB1 VAL 211 HG13 -0.05 -0.03 -0.42 -0.04 0.97 0.43 2nrfB1 VAL 211 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 2nrfB1 TRP 212 H 0.25 0.43 -0.25 -0.55 7.97 7.84 2nrfB1 TRP 212 HA 0.01 -0.11 0.38 -0.75 4.62 4.15 2nrfB1 TRP 212 HB2 -0.01 -0.03 0.13 -0.04 3.23 3.27 2nrfB1 TRP 212 HB3 -0.01 0.13 0.16 -0.04 3.23 3.48 2nrfB1 TRP 212 HD1 0.03 -0.03 0.03 -0.04 7.22 7.21 2nrfB1 TRP 212 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 2nrfB1 TRP 212 HE3 0.01 0.04 -0.03 -0.04 7.59 7.57 2nrfB1 TRP 212 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 2nrfB1 TRP 212 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.10 2nrfB1 TRP 212 HH2 0.01 0.00 -0.03 -0.04 7.19 7.13 2nrfB1 LEU 213 H 0.26 0.37 -0.25 -0.55 8.37 8.21 2nrfB1 LEU 213 HA -0.61 -0.01 0.33 -0.75 4.35 3.31 2nrfB1 LEU 213 HB2 0.21 0.36 0.22 -0.04 1.64 2.40 2nrfB1 LEU 213 HB3 -0.05 -0.00 0.06 -0.04 1.64 1.61 2nrfB1 LEU 213 HG 0.26 -0.04 0.04 -0.04 1.64 1.86 2nrfB1 LEU 213 HD13 0.16 0.02 -0.09 -0.04 0.93 0.98 2nrfB1 LEU 213 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.68 2nrfB1 ARG 214 H -0.27 0.50 -0.16 -0.55 8.46 7.98 2nrfB1 ARG 214 HA -0.21 -0.01 0.38 -0.75 4.34 3.75 2nrfB1 ARG 214 HB2 -0.32 0.11 0.07 -0.04 1.90 1.72 2nrfB1 ARG 214 HB3 -0.17 0.05 -0.12 -0.04 1.80 1.51 2nrfB1 ARG 214 HG2 -0.35 0.02 0.08 -0.04 1.67 1.39 2nrfB1 ARG 214 HG3 -0.70 -0.04 0.01 -0.04 1.67 0.89 2nrfB1 ARG 214 HD2 -0.13 0.03 -0.01 -0.04 3.22 3.06 2nrfB1 ARG 214 HD3 -0.13 -0.01 -0.10 -0.04 3.22 2.94 2nrfB1 GLY 215 H -0.16 0.37 -0.20 -0.55 8.43 7.89 2nrfB1 GLY 215 HA2 -0.04 0.23 0.40 -0.51 4.01 4.09 2nrfB1 GLY 215 HA3 -0.04 -0.19 0.44 -0.51 4.01 3.71 2nrfB1 GLU 216 H -0.45 0.44 -0.24 -0.55 8.60 7.80 2nrfB1 GLU 216 HA -0.27 -0.03 0.44 -0.75 4.29 3.67 2nrfB1 GLU 216 HB2 -1.08 0.06 0.11 -0.04 2.09 1.14 2nrfB1 GLU 216 HB3 -0.59 0.07 0.12 -0.04 1.99 1.54 2nrfB1 GLU 216 HG2 -0.54 -0.06 -0.01 -0.04 2.34 1.69 2nrfB1 GLU 216 HG3 -0.25 0.00 -0.02 -0.04 2.34 2.03 2nrfB1 ARG 217 H -0.25 0.61 0.08 -0.55 8.46 8.34 2nrfB1 ARG 217 HA -0.12 0.04 0.62 -0.75 4.34 4.12 2nrfB1 ARG 217 HB2 -0.15 0.01 0.08 -0.04 1.90 1.80 2nrfB1 ARG 217 HB3 -0.12 0.01 0.01 -0.04 1.80 1.65 2nrfB1 ARG 217 HG2 -0.07 -0.04 0.02 -0.04 1.67 1.54 2nrfB1 ARG 217 HG3 -0.14 -0.02 0.01 -0.04 1.67 1.48 2nrfB1 ARG 217 HD2 0.05 -0.07 -0.06 -0.04 3.22 3.11 2nrfB1 ARG 217 HD3 -0.09 0.04 -0.06 -0.04 3.22 3.07 2nrfB1 ASP 218 H -0.14 0.95 0.09 -0.55 8.40 8.76 2nrfB1 ASP 218 HA -0.08 0.15 0.92 -0.75 4.63 4.87 2nrfB1 ASP 218 HB2 -0.10 -0.01 0.00 -0.04 2.71 2.56 2nrfB1 ASP 218 HB3 -0.10 0.03 0.18 -0.04 2.70 2.77 2nrfB1 PRO 219 HA -0.06 0.16 0.39 -0.51 4.44 4.43 2nrfB1 PRO 219 HB2 -0.06 -0.19 0.15 -0.04 2.28 2.14 2nrfB1 PRO 219 HB3 -0.08 -0.03 0.07 -0.04 2.02 1.95 2nrfB1 PRO 219 HG2 -0.07 -0.05 0.06 -0.04 2.03 1.92 2nrfB1 PRO 219 HG3 -0.10 0.28 0.10 -0.04 2.03 2.27 2nrfB1 PRO 219 HD2 -0.07 -0.01 -0.00 -0.04 3.68 3.56 2nrfB1 PRO 219 HD3 -0.09 0.24 -0.74 -0.04 3.65 3.02 2nrfB1 GLN 220 H -0.04 0.15 -0.06 -0.55 8.47 7.97 2nrfB1 GLN 220 HA -0.02 0.02 0.29 -0.75 4.36 3.89 2nrfB1 GLN 220 HB2 -0.03 -0.01 0.10 -0.04 2.15 2.17 2nrfB1 GLN 220 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.96 2nrfB1 GLN 220 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.37 2nrfB1 GLN 220 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.39 2nrfB1 GLN 220 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 2nrfB1 GLN 220 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 2nrfB1 SER 221 H -0.03 0.58 -0.70 -0.55 8.46 7.76 2nrfB1 SER 221 HA -0.01 -0.04 0.32 -0.75 4.49 4.00 2nrfB1 SER 221 HB2 -0.02 -0.12 0.12 -0.04 3.95 3.89 2nrfB1 SER 221 HB3 -0.04 0.06 0.15 -0.04 3.93 4.06 2nrfB1 GLY 222 H 0.03 0.50 -0.53 -0.55 8.43 7.88 2nrfB1 GLY 222 HA2 0.08 -0.05 0.29 -0.51 4.01 3.81 2nrfB1 GLY 222 HA3 0.03 0.10 0.62 -0.51 4.01 4.25 2nrfB1 ILE 223 H 0.01 0.16 -0.64 -0.55 8.25 7.24 2nrfB1 ILE 223 HA -0.10 0.11 0.79 -0.75 4.18 4.23 2nrfB1 ILE 223 HB -0.02 0.06 -0.04 -0.04 1.89 1.85 2nrfB1 ILE 223 HG12 -0.11 -0.03 -0.06 -0.04 1.49 1.25 2nrfB1 ILE 223 HG13 -0.11 0.03 -0.08 -0.04 1.21 1.02 2nrfB1 ILE 223 HG23 -0.06 0.02 -0.22 -0.04 0.93 0.63 2nrfB1 ILE 223 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 2nrfB1 TYR 224 H -0.34 0.27 0.20 -0.55 8.29 7.87 2nrfB1 TYR 224 HA -0.06 0.17 0.58 -0.75 4.56 4.49 2nrfB1 TYR 224 HB2 -0.03 -0.02 -0.08 -0.04 3.06 2.89 2nrfB1 TYR 224 HB3 -0.05 0.21 -0.35 -0.04 2.98 2.74 2nrfB1 TYR 224 HD2 0.03 0.06 -0.64 -0.04 7.15 6.55 2nrfB1 TYR 224 HE2 0.05 -0.05 -0.05 -0.04 6.85 6.76 2nrfB1 LEU 225 H 0.19 0.24 -0.00 -0.55 8.37 8.25 2nrfB1 LEU 225 HA 0.14 0.08 0.69 -0.75 4.35 4.51 2nrfB1 LEU 225 HB2 0.26 -0.02 -0.07 -0.04 1.64 1.77 2nrfB1 LEU 225 HB3 0.35 0.02 0.08 -0.04 1.64 2.06 2nrfB1 LEU 225 HG 0.15 -0.02 -0.07 -0.04 1.64 1.67 2nrfB1 LEU 225 HD13 0.10 0.01 0.01 -0.04 0.93 1.02 2nrfB1 LEU 225 HD23 0.27 -0.00 -0.30 -0.04 0.89 0.81 2nrfB1 GLN 226 H 0.32 0.18 0.06 -0.55 8.47 8.49 2nrfB1 GLN 226 HA 0.45 0.08 0.29 -0.75 4.36 4.42 2nrfB1 GLN 226 HB2 0.31 0.05 0.13 -0.04 2.15 2.60 2nrfB1 GLN 226 HB3 0.21 -0.24 -0.04 -0.04 2.02 1.92 2nrfB1 GLN 226 HG2 0.47 0.10 0.06 -0.04 2.40 2.98 2nrfB1 GLN 226 HG3 0.21 0.06 0.04 -0.04 2.39 2.66 2nrfB1 GLN 226 HE21 0.11 0.02 0.03 -0.04 6.97 7.08 2nrfB1 GLN 226 HE22 0.21 0.09 0.02 -0.04 7.69 7.97 2nrfB1 ARG 227 H 0.15 0.16 0.15 -0.55 8.46 8.38 2nrfB1 ARG 227 HA 0.14 0.16 0.40 -0.75 4.34 4.28 2nrfB1 ARG 227 HB2 0.07 0.02 0.17 -0.04 1.90 2.12 2nrfB1 ARG 227 HB3 0.06 -0.01 0.03 -0.04 1.80 1.84 2nrfB1 ARG 227 HG2 0.06 -0.01 0.02 -0.04 1.67 1.71 2nrfB1 ARG 227 HG3 0.07 0.06 0.05 -0.04 1.67 1.81 2nrfB1 ARG 227 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 2nrfB1 ARG 227 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2nrfB1 GLY 228 H 0.11 0.09 -0.09 -0.55 8.43 7.99 2nrfB1 GLY 228 HA2 0.02 0.12 0.43 -0.51 4.01 4.07 2nrfB1 GLY 228 HA3 0.09 0.06 0.26 -0.51 4.01 3.91 2nrfB1 LEU 229 H 0.19 0.10 -0.31 -0.55 8.37 7.80 2nrfB1 LEU 229 HA 0.45 0.04 0.46 -0.75 4.35 4.55 2nrfB1 LEU 229 HB2 0.33 0.10 -0.05 -0.04 1.64 1.98 2nrfB1 LEU 229 HB3 0.49 -0.01 0.03 -0.04 1.64 2.11 2nrfB1 LEU 229 HG 0.12 -0.07 -0.02 -0.04 1.64 1.63 2nrfB1 LEU 229 HD13 -0.52 0.01 -0.01 -0.04 0.93 0.37 2nrfB1 LEU 229 HD23 0.20 0.01 -0.08 -0.04 0.89 0.98 2nrfB1 ILE 230 H 0.15 0.42 -0.46 -0.55 8.25 7.81 2nrfB1 ILE 230 HA 0.11 0.03 0.30 -0.75 4.18 3.87 2nrfB1 ILE 230 HB 0.08 0.21 0.13 -0.04 1.89 2.27 2nrfB1 ILE 230 HG12 0.32 -0.08 0.01 -0.04 1.49 1.69 2nrfB1 ILE 230 HG13 0.22 0.30 -0.12 -0.04 1.21 1.57 2nrfB1 ILE 230 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2nrfB1 ILE 230 HD13 0.24 -0.01 0.02 -0.04 0.88 1.08 2nrfB1 ILE 231 H 0.01 0.38 -0.31 -0.55 8.25 7.78 2nrfB1 ILE 231 HA -0.04 -0.07 1.15 -0.75 4.18 4.47 2nrfB1 ILE 231 HB -0.10 0.08 -0.01 -0.04 1.89 1.81 2nrfB1 ILE 231 HG12 -0.02 -0.02 0.06 -0.04 1.49 1.48 2nrfB1 ILE 231 HG13 -0.05 0.06 0.01 -0.04 1.21 1.19 2nrfB1 ILE 231 HG23 -0.06 0.01 -0.01 -0.04 0.93 0.83 2nrfB1 ILE 231 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 2nrfB1 PHE 232 H 0.19 0.31 -0.20 -0.55 8.34 8.09 2nrfB1 PHE 232 HA 0.25 0.14 0.58 -0.75 4.62 4.83 2nrfB1 PHE 232 HB2 0.43 0.00 0.12 -0.04 3.15 3.66 2nrfB1 PHE 232 HB3 0.52 -0.00 0.01 -0.04 3.06 3.55 2nrfB1 PHE 232 HD2 0.15 -0.03 -0.02 -0.04 7.28 7.34 2nrfB1 PHE 232 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.34 2nrfB1 PHE 232 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30 2nrfB1 ALA 233 H 0.14 0.12 -0.28 -0.55 8.40 7.83 2nrfB1 ALA 233 HA -0.23 0.18 0.79 -0.75 4.34 4.33 2nrfB1 ALA 233 HB3 -0.88 0.06 0.01 -0.04 1.41 0.56 2nrfB1 LEU 234 H -0.06 0.27 0.31 -0.55 8.37 8.35 2nrfB1 LEU 234 HA -0.18 0.14 0.66 -0.75 4.35 4.21 2nrfB1 LEU 234 HB2 -0.16 0.28 0.19 -0.04 1.64 1.91 2nrfB1 LEU 234 HB3 -0.09 -0.05 0.11 -0.04 1.64 1.56 2nrfB1 LEU 234 HG -0.23 0.02 0.08 -0.04 1.64 1.46 2nrfB1 LEU 234 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.71 2nrfB1 LEU 234 HD23 -0.15 -0.02 -0.00 -0.04 0.89 0.68 2nrfB1 ILE 235 H 0.04 0.05 -0.51 -0.55 8.25 7.28 2nrfB1 ILE 235 HA -0.01 0.16 0.46 -0.75 4.18 4.03 2nrfB1 ILE 235 HB 0.04 0.35 0.09 -0.04 1.89 2.33 2nrfB1 ILE 235 HG12 0.06 -0.02 0.05 -0.04 1.49 1.53 2nrfB1 ILE 235 HG13 0.02 0.00 0.02 -0.04 1.21 1.21 2nrfB1 ILE 235 HG23 0.31 -0.12 -0.60 -0.04 0.93 0.48 2nrfB1 ILE 235 HD13 0.11 -0.00 0.01 -0.04 0.88 0.95 2nrfB1 TRP 236 H 0.11 0.04 -0.94 -0.55 7.97 6.63 2nrfB1 TRP 236 HA -0.03 0.16 0.70 -0.75 4.62 4.69 2nrfB1 TRP 236 HB2 -0.06 0.06 0.23 -0.04 3.23 3.42 2nrfB1 TRP 236 HB3 -0.49 0.10 0.06 -0.04 3.23 2.86 2nrfB1 TRP 236 HD1 0.37 0.11 0.01 -0.04 7.22 7.67 2nrfB1 TRP 236 HE1 0.18 -0.06 -0.00 -0.04 10.20 10.28 2nrfB1 TRP 236 HE3 -0.53 0.07 -0.05 -0.04 7.59 7.03 2nrfB1 TRP 236 HZ2 0.48 -0.10 -0.15 -0.04 7.44 7.64 2nrfB1 TRP 236 HZ3 0.04 0.00 0.04 -0.04 7.13 7.18 2nrfB1 TRP 236 HH2 0.35 -0.09 -0.02 -0.04 7.19 7.39 2nrfB1 ILE 237 H -0.05 -0.19 -0.47 -0.55 8.25 6.99 2nrfB1 ILE 237 HA -0.08 0.12 0.62 -0.75 4.18 4.09 2nrfB1 ILE 237 HB -0.16 -0.01 0.29 -0.04 1.89 1.97 2nrfB1 ILE 237 HG12 -0.27 -0.03 0.04 -0.04 1.49 1.20 2nrfB1 ILE 237 HG13 -0.31 0.33 0.12 -0.04 1.21 1.31 2nrfB1 ILE 237 HG23 -0.09 0.01 -0.04 -0.04 0.93 0.77 2nrfB1 ILE 237 HD13 -0.26 -0.06 -0.05 -0.04 0.88 0.47 2nrfB1 VAL 238 H -0.09 0.14 -0.31 -0.55 8.24 7.43 2nrfB1 VAL 238 HA -0.29 0.22 0.59 -0.75 4.13 3.90 2nrfB1 VAL 238 HB -0.11 -0.01 0.09 -0.04 2.12 2.04 2nrfB1 VAL 238 HG13 -0.16 -0.01 0.03 -0.04 0.97 0.78 2nrfB1 VAL 238 HG23 -0.26 0.02 0.00 -0.04 0.95 0.68 2nrfB1 ALA 239 H -0.06 -0.12 -1.12 -0.55 8.40 6.56 2nrfB1 ALA 239 HA -0.07 0.06 0.37 -0.75 4.34 3.94 2nrfB1 ALA 239 HB3 -0.30 0.15 0.22 -0.04 1.41 1.43 2nrfB1 GLY 240 H 0.05 0.21 -0.61 -0.55 8.43 7.53 2nrfB1 GLY 240 HA2 0.07 0.08 0.83 -0.51 4.01 4.48 2nrfB1 GLY 240 HA3 0.10 0.01 0.14 -0.51 4.01 3.75 2nrfB1 TRP 241 H 0.18 0.08 0.01 -0.55 7.97 7.69 2nrfB1 TRP 241 HA -0.03 0.14 0.74 -0.75 4.62 4.71 2nrfB1 TRP 241 HB2 -0.02 0.10 -0.51 -0.04 3.23 2.76 2nrfB1 TRP 241 HB3 -0.03 -0.03 -0.01 -0.04 3.23 3.12 2nrfB1 TRP 241 HD1 -0.03 -0.03 -0.01 -0.04 7.22 7.11 2nrfB1 TRP 241 HE1 -0.03 -0.04 -0.02 -0.04 10.20 10.07 2nrfB1 TRP 241 HE3 -0.01 0.61 0.35 -0.04 7.59 8.49 2nrfB1 TRP 241 HZ2 -0.04 -0.04 -0.04 -0.04 7.44 7.28 2nrfB1 TRP 241 HZ3 -0.06 0.09 -0.01 -0.04 7.13 7.11 2nrfB1 TRP 241 HH2 -0.04 -0.07 -0.06 -0.04 7.19 6.97 2nrfB1 ASN 251 HA -0.31 0.07 0.72 -0.75 4.76 4.48 2nrfB1 ASN 251 HB2 0.03 0.08 -0.22 -0.04 2.88 2.73 2nrfB1 ASN 251 HB3 -0.06 -0.08 -0.09 -0.04 2.79 2.52 2nrfB1 ASN 251 HD21 -0.21 0.08 0.05 -0.04 7.03 6.91 2nrfB1 ASN 251 HD22 -0.17 0.10 0.00 -0.04 7.74 7.64 2nrfB1 GLY 252 H -0.29 0.24 0.17 -0.55 8.43 8.00 2nrfB1 GLY 252 HA2 -0.15 0.10 0.50 -0.51 4.01 3.94 2nrfB1 GLY 252 HA3 -0.26 0.16 0.35 -0.51 4.01 3.76 2nrfB1 ALA 253 H -0.27 0.19 -0.10 -0.55 8.40 7.68 2nrfB1 ALA 253 HA -0.17 0.12 0.47 -0.75 4.34 3.99 2nrfB1 ALA 253 HB3 -0.35 0.05 0.00 -0.04 1.41 1.07 2nrfB1 HIS 254 H -0.16 0.06 -1.05 -0.55 8.41 6.71 2nrfB1 HIS 254 HA -0.22 0.07 0.72 -0.75 4.63 4.45 2nrfB1 HIS 254 HB2 -0.38 0.45 0.09 -0.04 3.26 3.38 2nrfB1 HIS 254 HB3 -1.75 -0.01 0.04 -0.04 3.20 1.44 2nrfB1 HIS 254 HD2 0.14 0.00 -0.30 -0.04 6.97 6.76 2nrfB1 HIS 254 HE1 0.04 -0.01 -0.09 -0.04 7.75 7.65 2nrfB1 ILE 255 H -0.05 0.15 0.22 -0.55 8.25 8.03 2nrfB1 ILE 255 HA 0.06 0.10 0.54 -0.75 4.18 4.13 2nrfB1 ILE 255 HB -0.01 0.03 0.28 -0.04 1.89 2.14 2nrfB1 ILE 255 HG12 0.26 0.03 0.03 -0.04 1.49 1.77 2nrfB1 ILE 255 HG13 0.07 0.17 -0.08 -0.04 1.21 1.33 2nrfB1 ILE 255 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 2nrfB1 ILE 255 HD13 0.11 -0.01 -0.02 -0.04 0.88 0.92 2nrfB1 ALA 256 H -0.01 0.51 -0.01 -0.55 8.40 8.34 2nrfB1 ALA 256 HA 0.06 0.03 0.28 -0.75 4.34 3.96 2nrfB1 ALA 256 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 2nrfB1 GLY 257 H 0.08 0.17 -0.63 -0.55 8.43 7.50 2nrfB1 GLY 257 HA2 0.16 -0.00 0.45 -0.51 4.01 4.10 2nrfB1 GLY 257 HA3 0.19 0.22 0.27 -0.51 4.01 4.18 2nrfB1 LEU 258 H 0.14 0.52 -0.22 -0.55 8.37 8.26 2nrfB1 LEU 258 HA 0.22 0.15 0.40 -0.75 4.35 4.36 2nrfB1 LEU 258 HB2 0.26 0.08 0.19 -0.04 1.64 2.13 2nrfB1 LEU 258 HB3 0.13 0.15 0.26 -0.04 1.64 2.14 2nrfB1 LEU 258 HG 0.12 -0.07 -0.13 -0.04 1.64 1.52 2nrfB1 LEU 258 HD13 0.15 -0.03 0.12 -0.04 0.93 1.14 2nrfB1 LEU 258 HD23 0.10 -0.00 0.01 -0.04 0.89 0.96 2nrfB1 ALA 259 H 0.11 0.71 -0.04 -0.55 8.40 8.63 2nrfB1 ALA 259 HA 0.09 0.01 0.38 -0.75 4.34 4.07 2nrfB1 ALA 259 HB3 0.07 0.06 0.04 -0.04 1.41 1.53 2nrfB1 VAL 260 H 0.13 0.38 -0.42 -0.55 8.24 7.77 2nrfB1 VAL 260 HA 0.12 0.01 0.36 -0.75 4.13 3.86 2nrfB1 VAL 260 HB 0.15 0.20 0.21 -0.04 2.12 2.64 2nrfB1 VAL 260 HG13 0.13 -0.03 -0.14 -0.04 0.97 0.88 2nrfB1 VAL 260 HG23 0.12 0.09 0.02 -0.04 0.95 1.14 2nrfB1 GLY 261 H 0.17 0.50 0.06 -0.55 8.43 8.62 2nrfB1 GLY 261 HA2 0.23 -0.05 0.40 -0.51 4.01 4.08 2nrfB1 GLY 261 HA3 0.23 0.25 0.50 -0.51 4.01 4.47 2nrfB1 LEU 262 H 0.18 0.79 -0.14 -0.55 8.37 8.65 2nrfB1 LEU 262 HA 0.18 0.05 0.21 -0.75 4.35 4.03 2nrfB1 LEU 262 HB2 0.12 0.08 0.14 -0.04 1.64 1.93 2nrfB1 LEU 262 HB3 0.13 -0.05 -0.01 -0.04 1.64 1.67 2nrfB1 LEU 262 HG 0.16 0.13 0.07 -0.04 1.64 1.96 2nrfB1 LEU 262 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 2nrfB1 LEU 262 HD23 0.26 0.04 0.06 -0.04 0.89 1.21 2nrfB1 ALA 263 H 0.14 0.77 -0.13 -0.55 8.40 8.62 2nrfB1 ALA 263 HA 0.12 -0.02 0.40 -0.75 4.34 4.09 2nrfB1 ALA 263 HB3 0.11 0.03 0.16 -0.04 1.41 1.66 2nrfB1 MET 264 H 0.19 0.59 0.06 -0.55 8.47 8.75 2nrfB1 MET 264 HA 0.17 -0.00 0.48 -0.75 4.52 4.41 2nrfB1 MET 264 HB2 0.29 0.10 0.07 -0.04 2.15 2.56 2nrfB1 MET 264 HB3 0.18 -0.06 0.02 -0.04 2.03 2.13 2nrfB1 MET 264 HG2 0.11 -0.04 0.02 -0.04 2.63 2.67 2nrfB1 MET 264 HG3 0.14 0.09 0.12 -0.04 2.56 2.86 2nrfB1 MET 264 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.96 2nrfB1 ALA 265 H 0.29 0.63 -0.18 -0.55 8.40 8.59 2nrfB1 ALA 265 HA -0.16 -0.02 0.47 -0.75 4.34 3.88 2nrfB1 ALA 265 HB3 -0.19 -0.01 0.13 -0.04 1.41 1.30 2nrfB1 PHE 266 H 0.25 0.51 -0.31 -0.55 8.34 8.23 2nrfB1 PHE 266 HA -0.01 0.03 0.33 -0.75 4.62 4.22 2nrfB1 PHE 266 HB2 0.04 0.06 0.10 -0.04 3.15 3.32 2nrfB1 PHE 266 HB3 0.04 0.10 0.15 -0.04 3.06 3.32 2nrfB1 PHE 266 HD2 0.02 -0.00 -0.09 -0.04 7.28 7.16 2nrfB1 PHE 266 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.30 2nrfB1 PHE 266 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 2nrfB1 VAL 267 H 0.20 0.46 -0.01 -0.55 8.24 8.34 2nrfB1 VAL 267 HA 0.03 0.04 0.41 -0.75 4.13 3.86 2nrfB1 VAL 267 HB 0.12 0.08 0.23 -0.04 2.12 2.51 2nrfB1 VAL 267 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.76 2nrfB1 VAL 267 HG23 0.14 0.01 0.03 -0.04 0.95 1.09 2nrfB1 ASP 268 H 0.07 0.69 -0.18 -0.55 8.40 8.44 2nrfB1 ASP 268 HA 0.02 0.00 0.56 -0.75 4.63 4.46 2nrfB1 ASP 268 HB2 0.06 0.11 0.18 -0.04 2.71 3.02 2nrfB1 ASP 268 HB3 0.04 -0.04 0.00 -0.04 2.70 2.67 2nrfB1 SER 269 H -0.11 0.57 -0.22 -0.55 8.46 8.15 2nrfB1 SER 269 HA -0.10 0.03 0.60 -0.75 4.49 4.27 2nrfB1 SER 269 HB2 -0.14 -0.04 0.03 -0.04 3.95 3.76 2nrfB1 SER 269 HB3 -0.15 0.03 0.08 -0.04 3.93 3.85 2nrfB1 LEU 270 H -0.12 0.09 -0.99 -0.55 8.37 6.80 2nrfB1 LEU 270 HA -0.23 0.15 0.86 -0.75 4.35 4.38 2nrfB1 LEU 270 HB2 -0.37 0.28 0.08 -0.04 1.64 1.59 2nrfB1 LEU 270 HB3 -0.11 0.23 0.15 -0.04 1.64 1.87 2nrfB1 LEU 270 HG -0.09 -0.01 0.05 -0.04 1.64 1.55 2nrfB1 LEU 270 HD13 -0.27 -0.01 0.03 -0.04 0.93 0.64 2nrfB1 LEU 270 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.78 2nrfB1 ASN 271 H -0.06 0.14 -0.08 -0.55 8.53 7.99 2nrfB1 ASN 271 HA -0.03 0.04 0.45 -0.75 4.76 4.47 2nrfB1 ASN 271 HB2 -0.02 0.07 0.21 -0.04 2.88 3.09 2nrfB1 ASN 271 HB3 -0.03 -0.15 0.20 -0.04 2.79 2.77 2nrfB1 ASN 271 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.95 2nrfB1 ASN 271 HD22 -0.00 0.01 0.05 -0.04 7.74 7.77 2nrfB1 ALA 272 H -0.04 0.13 -0.06 -0.55 8.40 7.88 2nrfB1 ALA 272 HA -0.03 0.09 0.34 -0.75 4.34 3.99 2nrfB1 ALA 272 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39