============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 12 0.840 25.546 12.736 27.567 -99.200 -91.000 PHE 14 1.000 23.187 13.655 23.145 -99.200 -91.000 HIS 26 0.900 6.442 16.310 14.095 -99.200 -91.000 TYR 29 0.840 14.133 20.511 9.965 -99.200 -91.000 HIS 34 0.900 10.381 10.294 12.155 -99.200 -91.000 TYR 35 0.840 9.385 13.477 17.707 -99.200 -91.000 PHE 40 1.000 8.207 0.992 20.986 -99.200 -91.000 PHE 48 1.000 14.403 1.573 35.742 -99.200 -91.000 PHE 49 1.000 15.423 6.659 33.848 -99.200 -91.000 TYR 57 0.840 12.041 8.866 47.691 -99.200 -91.000 PHE 65 1.000 -1.948 7.425 46.526 -99.200 -91.000 TYR 72 0.840 0.103 14.687 37.267 -99.200 -91.000 PHE 78 1.000 5.286 15.315 36.664 -99.200 -91.000 PHE 79 1.000 6.922 12.353 30.744 -99.200 -91.000 HIS 89 0.900 10.661 27.671 23.941 -99.200 -91.000 PHE 91 1.000 17.693 24.188 23.024 -99.200 -91.000 PHE 108 1.000 10.958 15.163 29.896 -99.200 -91.000 TRP 112 1.040 15.295 12.683 29.713 -99.200 -91.000 TRP6 112 1.020 17.283 12.972 30.967 -99.200 -91.000 TYR 116 0.840 19.694 2.928 27.437 -99.200 -91.000 PHE 125 1.000 25.849 10.000 32.704 -99.200 -91.000 PHE 130 1.000 13.578 11.602 34.542 -99.200 -91.000 TYR 131 0.840 16.067 9.095 39.755 -99.200 -91.000 PHE 134 1.000 13.649 16.670 34.406 -99.200 -91.000 TYR 151 0.840 -17.869 15.517 37.641 -99.200 -91.000 TRP 163 1.040 -31.481 2.555 43.997 -99.200 -91.000 TRP6 163 1.020 -31.006 4.692 43.108 -99.200 -91.000 TYR 169 0.840 -23.635 7.580 31.142 -99.200 -91.000 HIS 178 0.900 -19.431 15.873 9.005 -99.200 -91.000 HIS 179 0.900 -14.874 21.516 10.676 -99.200 -91.000 PHE 183 1.000 -20.859 14.041 19.689 -99.200 -91.000 TYR 192 0.840 -33.760 9.781 41.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nufA1 LYS 2 HA 0.02 0.01 0.18 -0.75 4.32 3.78 2nufA1 LYS 2 HB2 0.01 0.09 0.07 -0.04 1.87 2.00 2nufA1 LYS 2 HB3 0.01 -0.09 -0.01 -0.04 1.79 1.66 2nufA1 LYS 2 HG2 0.01 -0.46 0.18 -0.04 1.46 1.15 2nufA1 LYS 2 HG3 0.02 0.12 0.13 -0.04 1.46 1.69 2nufA1 LYS 2 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 2nufA1 LYS 2 HD3 0.00 0.09 0.03 -0.04 1.68 1.77 2nufA1 LYS 2 HE2 -0.00 0.05 -0.00 -0.04 2.99 3.00 2nufA1 LYS 2 HE3 -0.01 -0.11 -0.02 -0.04 2.99 2.80 2nufA1 MET 3 H 0.04 0.01 0.19 -0.55 8.47 8.17 2nufA1 MET 3 HA 0.09 0.34 1.10 -0.75 4.52 5.29 2nufA1 MET 3 HB2 0.05 0.06 -0.02 -0.04 2.15 2.20 2nufA1 MET 3 HB3 0.10 0.00 0.08 -0.04 2.03 2.16 2nufA1 MET 3 HG2 0.28 -0.01 -0.01 -0.04 2.63 2.85 2nufA1 MET 3 HG3 0.13 -0.00 0.15 -0.04 2.56 2.80 2nufA1 MET 3 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 2nufA1 LEU 4 H 0.03 0.07 0.18 -0.55 8.37 8.11 2nufA1 LEU 4 HA -0.08 0.20 0.59 -0.75 4.35 4.30 2nufA1 LEU 4 HB2 -0.14 0.05 0.11 -0.04 1.64 1.62 2nufA1 LEU 4 HB3 -0.03 0.07 0.12 -0.04 1.64 1.76 2nufA1 LEU 4 HG -0.02 -0.07 0.06 -0.04 1.64 1.57 2nufA1 LEU 4 HD13 -0.07 0.03 -0.35 -0.04 0.93 0.50 2nufA1 LEU 4 HD23 -0.07 0.02 -0.00 -0.04 0.89 0.79 2nufA1 GLU 5 H 0.01 0.09 -0.39 -0.55 8.60 7.76 2nufA1 GLU 5 HA -0.02 0.08 0.42 -0.75 4.29 4.02 2nufA1 GLU 5 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 2nufA1 GLU 5 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 2nufA1 GLU 5 HG2 0.03 -0.05 -0.34 -0.04 2.34 1.93 2nufA1 GLU 5 HG3 0.02 0.03 -0.37 -0.04 2.34 1.98 2nufA1 GLN 6 H 0.05 0.15 -0.63 -0.55 8.47 7.49 2nufA1 GLN 6 HA 0.04 0.09 0.44 -0.75 4.36 4.18 2nufA1 GLN 6 HB2 0.11 -0.00 0.13 -0.04 2.15 2.34 2nufA1 GLN 6 HB3 0.31 0.31 0.18 -0.04 2.02 2.78 2nufA1 GLN 6 HG2 0.26 0.02 -0.10 -0.04 2.40 2.54 2nufA1 GLN 6 HG3 0.10 -0.02 0.06 -0.04 2.39 2.48 2nufA1 GLN 6 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 2nufA1 GLN 6 HE22 0.09 0.01 -0.01 -0.04 7.69 7.73 2nufA1 LEU 7 H -0.21 0.14 -0.24 -0.55 8.37 7.51 2nufA1 LEU 7 HA -0.44 0.17 0.49 -0.75 4.35 3.82 2nufA1 LEU 7 HB2 -2.13 0.04 0.10 -0.04 1.64 -0.40 2nufA1 LEU 7 HB3 -0.57 0.05 0.15 -0.04 1.64 1.24 2nufA1 LEU 7 HG -0.37 -0.03 -0.20 -0.04 1.64 0.99 2nufA1 LEU 7 HD13 -0.52 0.01 0.03 -0.04 0.93 0.41 2nufA1 LEU 7 HD23 -0.50 -0.01 -0.05 -0.04 0.89 0.28 2nufA1 GLU 8 H -0.13 0.42 -0.15 -0.55 8.60 8.19 2nufA1 GLU 8 HA -0.00 0.04 0.43 -0.75 4.29 4.01 2nufA1 GLU 8 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 2nufA1 GLU 8 HB3 0.01 0.13 0.10 -0.04 1.99 2.19 2nufA1 GLU 8 HG2 0.14 -0.02 0.11 -0.04 2.34 2.53 2nufA1 GLU 8 HG3 -0.06 0.29 0.15 -0.04 2.34 2.68 2nufA1 LYS 9 H -0.03 0.26 -0.60 -0.55 8.42 7.49 2nufA1 LYS 9 HA -0.00 0.02 0.45 -0.75 4.32 4.03 2nufA1 LYS 9 HB2 0.00 0.05 0.09 -0.04 1.87 1.98 2nufA1 LYS 9 HB3 0.01 0.15 0.08 -0.04 1.79 1.99 2nufA1 LYS 9 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 2nufA1 LYS 9 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 2nufA1 LYS 9 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2nufA1 LYS 9 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2nufA1 LYS 9 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2nufA1 LYS 9 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2nufA1 LYS 10 H -0.04 0.26 -0.24 -0.55 8.42 7.84 2nufA1 LYS 10 HA 0.00 0.04 0.39 -0.75 4.32 4.00 2nufA1 LYS 10 HB2 -0.05 0.07 0.20 -0.04 1.87 2.04 2nufA1 LYS 10 HB3 0.02 0.01 0.04 -0.04 1.79 1.81 2nufA1 LYS 10 HG2 0.05 -0.04 0.05 -0.04 1.46 1.48 2nufA1 LYS 10 HG3 0.02 0.24 0.19 -0.04 1.46 1.86 2nufA1 LYS 10 HD2 0.07 -0.07 0.05 -0.04 1.69 1.71 2nufA1 LYS 10 HD3 0.11 0.00 0.06 -0.04 1.68 1.80 2nufA1 LYS 10 HE2 0.25 -0.04 -0.08 -0.04 2.99 3.07 2nufA1 LYS 10 HE3 0.30 0.00 -0.11 -0.04 2.99 3.14 2nufA1 LEU 11 H -0.06 0.46 -0.05 -0.55 8.37 8.18 2nufA1 LEU 11 HA -0.02 0.04 0.36 -0.75 4.35 3.97 2nufA1 LEU 11 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 2nufA1 LEU 11 HB3 -0.12 -0.05 -0.13 -0.04 1.64 1.30 2nufA1 LEU 11 HG -0.16 0.07 -0.04 -0.04 1.64 1.47 2nufA1 LEU 11 HD13 -0.19 -0.03 -0.10 -0.04 0.93 0.57 2nufA1 LEU 11 HD23 -0.38 -0.01 -0.09 -0.04 0.89 0.37 2nufA1 GLY 12 H 0.01 0.35 -0.41 -0.55 8.43 7.83 2nufA1 GLY 12 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 2nufA1 GLY 12 HA3 0.04 0.09 0.52 -0.51 4.01 4.16 2nufA1 TYR 13 H 0.08 0.48 0.09 -0.55 8.29 8.40 2nufA1 TYR 13 HA 0.06 0.07 0.50 -0.75 4.56 4.43 2nufA1 TYR 13 HB2 -0.00 0.15 -0.19 -0.04 3.06 2.98 2nufA1 TYR 13 HB3 -0.09 -0.06 -0.21 -0.04 2.98 2.58 2nufA1 TYR 13 HD2 0.05 -0.01 -0.21 -0.04 7.15 6.93 2nufA1 TYR 13 HE2 -0.77 -0.10 -0.18 -0.04 6.85 5.76 2nufA1 THR 14 H -0.76 0.21 0.08 -0.55 8.28 7.26 2nufA1 THR 14 HA -0.10 0.13 0.96 -0.75 4.39 4.63 2nufA1 THR 14 HB -0.25 -0.00 0.05 -0.04 4.32 4.08 2nufA1 THR 14 HG23 -0.07 0.04 -0.13 -0.04 1.22 1.02 2nufA1 PHE 15 H 0.28 0.09 0.08 -0.55 8.34 8.25 2nufA1 PHE 15 HA 0.05 0.17 0.49 -0.75 4.62 4.58 2nufA1 PHE 15 HB2 -0.01 -0.01 -0.07 -0.04 3.15 3.01 2nufA1 PHE 15 HB3 0.03 -0.18 -0.27 -0.04 3.06 2.60 2nufA1 PHE 15 HD2 0.06 -0.01 -0.03 -0.04 7.28 7.25 2nufA1 PHE 15 HE2 0.02 0.07 -0.18 -0.04 7.38 7.25 2nufA1 PHE 15 HZ -0.12 0.07 -0.22 -0.04 7.32 7.01 2nufA1 LYS 16 H 0.11 0.09 0.20 -0.55 8.42 8.26 2nufA1 LYS 16 HA 0.02 0.19 0.68 -0.75 4.32 4.45 2nufA1 LYS 16 HB2 -0.00 0.10 0.09 -0.04 1.87 2.01 2nufA1 LYS 16 HB3 0.04 -0.00 0.17 -0.04 1.79 1.96 2nufA1 LYS 16 HG2 0.03 -0.06 -0.12 -0.04 1.46 1.27 2nufA1 LYS 16 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 2nufA1 LYS 16 HD2 -0.00 0.04 0.03 -0.04 1.69 1.71 2nufA1 LYS 16 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 2nufA1 LYS 16 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2nufA1 LYS 16 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.90 2nufA1 ASP 17 H 0.20 0.01 0.07 -0.55 8.40 8.13 2nufA1 ASP 17 HA 0.07 0.23 0.86 -0.75 4.63 5.03 2nufA1 ASP 17 HB2 0.07 0.13 0.02 -0.04 2.71 2.90 2nufA1 ASP 17 HB3 0.15 0.00 0.23 -0.04 2.70 3.04 2nufA1 LYS 18 H 0.05 0.36 -0.07 -0.55 8.42 8.20 2nufA1 LYS 18 HA -0.08 0.06 0.34 -0.75 4.32 3.89 2nufA1 LYS 18 HB2 -0.01 0.03 0.04 -0.04 1.87 1.90 2nufA1 LYS 18 HB3 -0.05 0.01 0.02 -0.04 1.79 1.74 2nufA1 LYS 18 HG2 0.03 0.07 -0.07 -0.04 1.46 1.45 2nufA1 LYS 18 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.47 2nufA1 LYS 18 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 2nufA1 LYS 18 HD3 0.06 -0.10 -0.13 -0.04 1.68 1.47 2nufA1 LYS 18 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.91 2nufA1 LYS 18 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 2nufA1 SER 19 H 0.01 0.14 -0.26 -0.55 8.46 7.80 2nufA1 SER 19 HA -0.03 0.10 0.37 -0.75 4.49 4.19 2nufA1 SER 19 HB2 0.01 0.07 0.06 -0.04 3.95 4.04 2nufA1 SER 19 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 2nufA1 LEU 20 H 0.02 0.38 -0.37 -0.55 8.37 7.86 2nufA1 LEU 20 HA 0.02 0.10 0.50 -0.75 4.35 4.22 2nufA1 LEU 20 HB2 0.10 -0.04 0.12 -0.04 1.64 1.78 2nufA1 LEU 20 HB3 0.22 0.10 0.13 -0.04 1.64 2.05 2nufA1 LEU 20 HG 0.16 -0.01 -0.04 -0.04 1.64 1.71 2nufA1 LEU 20 HD13 0.06 -0.00 0.03 -0.04 0.93 0.97 2nufA1 LEU 20 HD23 0.13 0.00 0.02 -0.04 0.89 1.01 2nufA1 LEU 21 H -0.27 0.23 -0.11 -0.55 8.37 7.67 2nufA1 LEU 21 HA -0.49 0.07 0.37 -0.75 4.35 3.53 2nufA1 LEU 21 HB2 -2.00 -0.03 0.08 -0.04 1.64 -0.36 2nufA1 LEU 21 HB3 -0.54 0.17 0.17 -0.04 1.64 1.40 2nufA1 LEU 21 HG -0.37 0.01 -0.25 -0.04 1.64 0.99 2nufA1 LEU 21 HD13 -0.64 0.01 -0.01 -0.04 0.93 0.24 2nufA1 LEU 21 HD23 -0.38 -0.01 -0.01 -0.04 0.89 0.45 2nufA1 GLU 22 H -0.14 0.36 -0.24 -0.55 8.60 8.03 2nufA1 GLU 22 HA -0.09 0.07 0.39 -0.75 4.29 3.90 2nufA1 GLU 22 HB2 -0.03 0.12 0.04 -0.04 2.09 2.18 2nufA1 GLU 22 HB3 -0.03 0.00 0.02 -0.04 1.99 1.95 2nufA1 GLU 22 HG2 -0.07 -0.03 -0.01 -0.04 2.34 2.19 2nufA1 GLU 22 HG3 -0.08 0.32 0.01 -0.04 2.34 2.55 2nufA1 LYS 23 H -0.04 0.27 -0.52 -0.55 8.42 7.58 2nufA1 LYS 23 HA 0.03 0.11 0.32 -0.75 4.32 4.03 2nufA1 LYS 23 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 2nufA1 LYS 23 HB3 0.02 0.17 0.13 -0.04 1.79 2.08 2nufA1 LYS 23 HG2 0.04 -0.04 -0.35 -0.04 1.46 1.07 2nufA1 LYS 23 HG3 0.00 -0.04 -0.22 -0.04 1.46 1.16 2nufA1 LYS 23 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2nufA1 LYS 23 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2nufA1 LYS 23 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 2nufA1 LYS 23 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 2nufA1 ALA 24 H -0.02 0.41 -0.19 -0.55 8.40 8.06 2nufA1 ALA 24 HA 0.11 -0.07 0.28 -0.75 4.34 3.91 2nufA1 ALA 24 HB3 -0.04 0.03 -0.08 -0.04 1.41 1.28 2nufA1 LEU 25 H -0.00 0.27 -0.63 -0.55 8.37 7.46 2nufA1 LEU 25 HA 0.04 0.06 0.66 -0.75 4.35 4.36 2nufA1 LEU 25 HB2 -0.03 0.11 0.07 -0.04 1.64 1.75 2nufA1 LEU 25 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 2nufA1 LEU 25 HG -0.09 0.03 -0.11 -0.04 1.64 1.43 2nufA1 LEU 25 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 2nufA1 LEU 25 HD23 -0.00 -0.02 -0.19 -0.04 0.89 0.63 2nufA1 THR 26 H 0.13 0.45 -0.17 -0.55 8.28 8.14 2nufA1 THR 26 HA 0.04 0.12 1.08 -0.75 4.39 4.88 2nufA1 THR 26 HB 0.10 0.06 0.31 -0.04 4.32 4.75 2nufA1 THR 26 HG23 0.11 0.01 -0.10 -0.04 1.22 1.20 2nufA1 HIS 27 H 0.20 0.54 0.37 -0.55 8.41 8.98 2nufA1 HIS 27 HA -0.27 0.03 0.59 -0.75 4.63 4.23 2nufA1 HIS 27 HB2 0.19 0.10 0.10 -0.04 3.26 3.61 2nufA1 HIS 27 HB3 0.08 -0.03 0.22 -0.04 3.20 3.43 2nufA1 HIS 27 HD2 0.00 -0.15 0.03 -0.04 6.97 6.81 2nufA1 HIS 27 HE1 0.07 0.04 0.02 -0.04 7.75 7.83 2nufA1 VAL 28 H -1.15 0.11 0.17 -0.55 8.24 6.82 2nufA1 VAL 28 HA -0.48 0.28 0.32 -0.75 4.13 3.50 2nufA1 VAL 28 HB -1.02 -0.01 0.12 -0.04 2.12 1.18 2nufA1 VAL 28 HG13 -0.68 -0.02 0.08 -0.04 0.97 0.31 2nufA1 VAL 28 HG23 -0.26 0.03 -0.17 -0.04 0.95 0.52 2nufA1 SER 29 H 0.06 0.02 -0.14 -0.55 8.46 7.86 2nufA1 SER 29 HA 0.01 0.10 0.32 -0.75 4.49 4.18 2nufA1 SER 29 HB2 0.08 0.12 0.07 -0.04 3.95 4.18 2nufA1 SER 29 HB3 0.15 -0.02 0.10 -0.04 3.93 4.11 2nufA1 TYR 30 H 0.24 0.13 -0.33 -0.55 8.29 7.77 2nufA1 TYR 30 HA 0.04 0.05 0.43 -0.75 4.56 4.33 2nufA1 TYR 30 HB2 0.08 -0.24 -0.14 -0.04 3.06 2.72 2nufA1 TYR 30 HB3 0.07 0.19 0.01 -0.04 2.98 3.21 2nufA1 TYR 30 HD2 0.04 -0.00 -0.39 -0.04 7.15 6.76 2nufA1 TYR 30 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 2nufA1 SER 31 H 0.13 0.36 -0.33 -0.55 8.46 8.07 2nufA1 SER 31 HA 0.04 0.04 0.55 -0.75 4.49 4.37 2nufA1 SER 31 HB2 0.18 0.11 -0.02 -0.04 3.95 4.17 2nufA1 SER 31 HB3 0.22 0.09 -0.14 -0.04 3.93 4.06 2nufA1 LYS 32 H 0.03 0.15 0.08 -0.55 8.42 8.12 2nufA1 LYS 32 HA 0.06 0.13 0.49 -0.75 4.32 4.25 2nufA1 LYS 32 HB2 0.02 0.00 0.08 -0.04 1.87 1.93 2nufA1 LYS 32 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 2nufA1 LYS 32 HG2 0.02 -0.13 0.04 -0.04 1.46 1.35 2nufA1 LYS 32 HG3 0.01 0.02 -0.10 -0.04 1.46 1.35 2nufA1 LYS 32 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 2nufA1 LYS 32 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 2nufA1 LYS 32 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 2nufA1 LYS 32 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 2nufA1 LYS 33 H 0.05 -0.01 -0.19 -0.55 8.42 7.72 2nufA1 LYS 33 HA 0.01 0.19 0.69 -0.75 4.32 4.46 2nufA1 LYS 33 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 2nufA1 LYS 33 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 2nufA1 LYS 33 HG2 0.02 -0.10 0.01 -0.04 1.46 1.34 2nufA1 LYS 33 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 2nufA1 LYS 33 HD2 0.01 0.05 -0.10 -0.04 1.69 1.60 2nufA1 LYS 33 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 2nufA1 LYS 33 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2nufA1 LYS 33 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 2nufA1 GLU 34 H 0.05 0.06 -0.13 -0.55 8.60 8.03 2nufA1 GLU 34 HA -0.08 0.22 1.06 -0.75 4.29 4.73 2nufA1 GLU 34 HB2 0.03 -0.02 0.14 -0.04 2.09 2.21 2nufA1 GLU 34 HB3 0.00 0.03 0.04 -0.04 1.99 2.03 2nufA1 GLU 34 HG2 0.00 -0.13 -0.35 -0.04 2.34 1.82 2nufA1 GLU 34 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.25 2nufA1 HIS 35 H -0.39 0.17 -0.01 -0.55 8.41 7.64 2nufA1 HIS 35 HA -0.01 0.34 0.87 -0.75 4.63 5.08 2nufA1 HIS 35 HB2 -0.27 0.01 0.03 -0.04 3.26 2.98 2nufA1 HIS 35 HB3 -0.08 0.23 -0.36 -0.04 3.20 2.94 2nufA1 HIS 35 HD2 -0.08 0.21 -0.18 -0.04 6.97 6.88 2nufA1 HIS 35 HE1 -0.13 -0.03 0.02 -0.04 7.75 7.57 2nufA1 TYR 36 H -0.08 0.49 0.23 -0.55 8.29 8.37 2nufA1 TYR 36 HA 0.05 0.09 0.36 -0.75 4.56 4.31 2nufA1 TYR 36 HB2 0.08 -0.11 0.13 -0.04 3.06 3.11 2nufA1 TYR 36 HB3 0.07 0.27 0.04 -0.04 2.98 3.32 2nufA1 TYR 36 HD2 0.11 0.02 -0.50 -0.04 7.15 6.74 2nufA1 TYR 36 HE2 0.18 -0.03 -0.13 -0.04 6.85 6.83 2nufA1 GLU 37 H 0.30 0.15 -0.24 -0.55 8.60 8.26 2nufA1 GLU 37 HA 0.23 0.05 0.33 -0.75 4.29 4.14 2nufA1 GLU 37 HB2 0.28 -0.01 0.11 -0.04 2.09 2.43 2nufA1 GLU 37 HB3 0.12 0.02 0.08 -0.04 1.99 2.17 2nufA1 GLU 37 HG2 0.08 0.01 -0.08 -0.04 2.34 2.32 2nufA1 GLU 37 HG3 0.07 -0.02 0.04 -0.04 2.34 2.39 2nufA1 THR 38 H 0.00 0.20 -0.08 -0.55 8.28 7.85 2nufA1 THR 38 HA 0.07 0.10 0.41 -0.75 4.39 4.22 2nufA1 THR 38 HB 0.03 0.04 -0.02 -0.04 4.32 4.32 2nufA1 THR 38 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 2nufA1 LEU 39 H 0.12 0.18 -0.20 -0.55 8.37 7.92 2nufA1 LEU 39 HA 0.12 0.04 0.47 -0.75 4.35 4.23 2nufA1 LEU 39 HB2 0.15 0.12 0.12 -0.04 1.64 1.99 2nufA1 LEU 39 HB3 0.10 0.04 0.09 -0.04 1.64 1.82 2nufA1 LEU 39 HG 0.07 -0.04 -0.01 -0.04 1.64 1.62 2nufA1 LEU 39 HD13 0.08 0.03 -0.13 -0.04 0.93 0.88 2nufA1 LEU 39 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 2nufA1 GLU 40 H 0.22 0.60 -0.11 -0.55 8.60 8.77 2nufA1 GLU 40 HA 0.11 -0.01 0.31 -0.75 4.29 3.95 2nufA1 GLU 40 HB2 0.23 0.05 0.10 -0.04 2.09 2.43 2nufA1 GLU 40 HB3 0.26 0.15 0.12 -0.04 1.99 2.48 2nufA1 GLU 40 HG2 0.13 -0.04 0.10 -0.04 2.34 2.49 2nufA1 GLU 40 HG3 0.16 -0.08 0.06 -0.04 2.34 2.45 2nufA1 PHE 41 H 0.28 0.30 -0.40 -0.55 8.34 7.97 2nufA1 PHE 41 HA 0.05 0.02 0.41 -0.75 4.62 4.35 2nufA1 PHE 41 HB2 0.05 0.02 0.16 -0.04 3.15 3.34 2nufA1 PHE 41 HB3 0.04 0.23 0.23 -0.04 3.06 3.52 2nufA1 PHE 41 HD2 0.03 0.00 -0.01 -0.04 7.28 7.26 2nufA1 PHE 41 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 2nufA1 PHE 41 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2nufA1 LEU 42 H 0.19 0.39 -0.03 -0.55 8.37 8.36 2nufA1 LEU 42 HA -0.10 0.03 0.46 -0.75 4.35 3.98 2nufA1 LEU 42 HB2 0.12 0.01 0.12 -0.04 1.64 1.84 2nufA1 LEU 42 HB3 0.10 0.07 0.21 -0.04 1.64 1.97 2nufA1 LEU 42 HG 0.02 -0.02 -0.21 -0.04 1.64 1.40 2nufA1 LEU 42 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 2nufA1 LEU 42 HD23 0.20 -0.00 -0.01 -0.04 0.89 1.04 2nufA1 GLY 43 H 0.04 0.89 -0.05 -0.55 8.43 8.77 2nufA1 GLY 43 HA2 -0.05 -0.05 0.36 -0.51 4.01 3.76 2nufA1 GLY 43 HA3 0.01 0.19 0.18 -0.51 4.01 3.88 2nufA1 ASP 44 H -0.04 0.52 -0.41 -0.55 8.40 7.93 2nufA1 ASP 44 HA 0.02 -0.00 0.38 -0.75 4.63 4.28 2nufA1 ASP 44 HB2 -0.04 0.28 0.24 -0.04 2.71 3.16 2nufA1 ASP 44 HB3 -0.15 0.01 0.07 -0.04 2.70 2.59 2nufA1 ALA 45 H -0.19 0.33 -0.20 -0.55 8.40 7.79 2nufA1 ALA 45 HA -0.15 0.04 0.46 -0.75 4.34 3.92 2nufA1 ALA 45 HB3 -0.21 0.03 0.10 -0.04 1.41 1.29 2nufA1 LEU 46 H -0.26 0.49 -0.02 -0.55 8.37 8.03 2nufA1 LEU 46 HA -0.47 0.01 0.38 -0.75 4.35 3.51 2nufA1 LEU 46 HB2 -0.34 0.04 0.09 -0.04 1.64 1.39 2nufA1 LEU 46 HB3 -0.37 0.06 0.09 -0.04 1.64 1.38 2nufA1 LEU 46 HG -1.13 -0.00 -0.14 -0.04 1.64 0.33 2nufA1 LEU 46 HD13 -0.45 -0.01 0.00 -0.04 0.93 0.43 2nufA1 LEU 46 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 2nufA1 VAL 47 H -0.39 0.64 -0.09 -0.55 8.24 7.84 2nufA1 VAL 47 HA -0.92 0.00 0.39 -0.75 4.13 2.85 2nufA1 VAL 47 HB -0.15 0.13 0.11 -0.04 2.12 2.16 2nufA1 VAL 47 HG13 -0.15 -0.01 -0.13 -0.04 0.97 0.65 2nufA1 VAL 47 HG23 -0.48 -0.00 0.02 -0.04 0.95 0.44 2nufA1 ASN 48 H -0.17 0.50 -0.18 -0.55 8.53 8.14 2nufA1 ASN 48 HA -0.01 0.01 0.40 -0.75 4.76 4.40 2nufA1 ASN 48 HB2 -0.06 0.25 0.23 -0.04 2.88 3.26 2nufA1 ASN 48 HB3 -0.07 0.07 0.17 -0.04 2.79 2.92 2nufA1 ASN 48 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 2nufA1 ASN 48 HD22 -0.01 0.03 -0.18 -0.04 7.74 7.54 2nufA1 PHE 49 H -0.12 0.62 -0.22 -0.55 8.34 8.07 2nufA1 PHE 49 HA -0.09 -0.04 0.41 -0.75 4.62 4.14 2nufA1 PHE 49 HB2 -0.19 -0.05 0.10 -0.04 3.15 2.96 2nufA1 PHE 49 HB3 -0.46 0.28 0.21 -0.04 3.06 3.05 2nufA1 PHE 49 HD2 -0.15 -0.01 0.05 -0.04 7.28 7.13 2nufA1 PHE 49 HE2 0.09 -0.02 -0.03 -0.04 7.38 7.39 2nufA1 PHE 49 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.30 2nufA1 PHE 50 H -0.61 0.36 -0.15 -0.55 8.34 7.38 2nufA1 PHE 50 HA -0.63 0.01 0.46 -0.75 4.62 3.71 2nufA1 PHE 50 HB2 -0.86 0.09 0.17 -0.04 3.15 2.52 2nufA1 PHE 50 HB3 -0.65 -0.04 0.02 -0.04 3.06 2.35 2nufA1 PHE 50 HD2 -1.42 -0.03 -0.08 -0.04 7.28 5.71 2nufA1 PHE 50 HE2 -0.31 -0.02 -0.09 -0.04 7.38 6.92 2nufA1 PHE 50 HZ -0.19 -0.08 -0.13 -0.04 7.32 6.87 2nufA1 ILE 51 H -0.05 0.67 -0.04 -0.55 8.25 8.29 2nufA1 ILE 51 HA 0.17 0.00 0.40 -0.75 4.18 4.00 2nufA1 ILE 51 HB 0.05 0.09 0.12 -0.04 1.89 2.11 2nufA1 ILE 51 HG12 0.09 0.18 0.04 -0.04 1.49 1.76 2nufA1 ILE 51 HG13 0.24 0.06 -0.09 -0.04 1.21 1.37 2nufA1 ILE 51 HG23 0.05 -0.03 -0.14 -0.04 0.93 0.78 2nufA1 ILE 51 HD13 0.38 -0.03 -0.04 -0.04 0.88 1.15 2nufA1 VAL 52 H 0.02 0.71 -0.02 -0.55 8.24 8.40 2nufA1 VAL 52 HA 0.05 -0.02 0.37 -0.75 4.13 3.77 2nufA1 VAL 52 HB 0.09 0.09 0.14 -0.04 2.12 2.40 2nufA1 VAL 52 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 2nufA1 VAL 52 HG23 0.03 -0.00 0.01 -0.04 0.95 0.95 2nufA1 ASP 53 H 0.00 0.58 -0.20 -0.55 8.40 8.23 2nufA1 ASP 53 HA 0.08 -0.03 0.32 -0.75 4.63 4.26 2nufA1 ASP 53 HB2 -0.15 0.13 0.16 -0.04 2.71 2.81 2nufA1 ASP 53 HB3 0.04 0.08 0.10 -0.04 2.70 2.88 2nufA1 LEU 54 H 0.11 0.40 -0.24 -0.55 8.37 8.09 2nufA1 LEU 54 HA 0.17 0.02 0.48 -0.75 4.35 4.26 2nufA1 LEU 54 HB2 0.11 0.13 0.16 -0.04 1.64 2.00 2nufA1 LEU 54 HB3 0.08 -0.05 -0.06 -0.04 1.64 1.57 2nufA1 LEU 54 HG 0.05 0.13 0.06 -0.04 1.64 1.84 2nufA1 LEU 54 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2nufA1 LEU 54 HD23 -0.35 -0.02 -0.00 -0.04 0.89 0.48 2nufA1 LEU 55 H 0.09 0.71 0.03 -0.55 8.37 8.65 2nufA1 LEU 55 HA 0.11 -0.02 0.36 -0.75 4.35 4.03 2nufA1 LEU 55 HB2 0.06 0.17 0.16 -0.04 1.64 2.00 2nufA1 LEU 55 HB3 0.06 -0.00 -0.02 -0.04 1.64 1.64 2nufA1 LEU 55 HG 0.04 -0.00 -0.04 -0.04 1.64 1.60 2nufA1 LEU 55 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 2nufA1 LEU 55 HD23 0.08 -0.01 0.00 -0.04 0.89 0.92 2nufA1 VAL 56 H 0.06 0.59 -0.20 -0.55 8.24 8.14 2nufA1 VAL 56 HA 0.03 0.04 0.38 -0.75 4.13 3.83 2nufA1 VAL 56 HB 0.02 -0.05 0.06 -0.04 2.12 2.10 2nufA1 VAL 56 HG13 0.04 0.01 -0.01 -0.04 0.97 0.97 2nufA1 VAL 56 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 2nufA1 GLN 57 H 0.01 0.33 -0.32 -0.55 8.47 7.95 2nufA1 GLN 57 HA -0.17 0.10 0.76 -0.75 4.36 4.30 2nufA1 GLN 57 HB2 -0.36 0.03 0.16 -0.04 2.15 1.93 2nufA1 GLN 57 HB3 -0.51 -0.08 0.07 -0.04 2.02 1.45 2nufA1 GLN 57 HG2 -0.09 -0.07 -0.02 -0.04 2.40 2.18 2nufA1 GLN 57 HG3 -0.02 0.31 0.12 -0.04 2.39 2.76 2nufA1 GLN 57 HE21 0.04 -0.12 -0.10 -0.04 6.97 6.75 2nufA1 GLN 57 HE22 0.05 0.42 -0.28 -0.04 7.69 7.84 2nufA1 TYR 58 H 0.13 0.53 0.06 -0.55 8.29 8.45 2nufA1 TYR 58 HA -0.01 0.22 0.93 -0.75 4.56 4.96 2nufA1 TYR 58 HB2 0.00 0.00 -0.02 -0.04 3.06 3.01 2nufA1 TYR 58 HB3 -0.00 -0.04 0.06 -0.04 2.98 2.96 2nufA1 TYR 58 HD2 -0.03 0.13 0.04 -0.04 7.15 7.25 2nufA1 TYR 58 HE2 -0.07 -0.03 -0.02 -0.04 6.85 6.68 2nufA1 SER 59 H 0.09 0.55 0.00 -0.55 8.46 8.56 2nufA1 SER 59 HA 0.12 0.02 0.36 -0.75 4.49 4.24 2nufA1 SER 59 HB2 0.13 -0.04 0.15 -0.04 3.95 4.16 2nufA1 SER 59 HB3 0.08 -0.01 0.01 -0.04 3.93 3.97 2nufA1 PRO 60 HA -0.03 0.09 0.45 -0.51 4.44 4.44 2nufA1 PRO 60 HB2 -0.09 -0.05 0.04 -0.04 2.28 2.14 2nufA1 PRO 60 HB3 -0.01 0.05 0.15 -0.04 2.02 2.17 2nufA1 PRO 60 HG2 -0.17 -0.16 0.15 -0.04 2.03 1.81 2nufA1 PRO 60 HG3 0.04 0.17 0.14 -0.04 2.03 2.33 2nufA1 PRO 60 HD2 0.16 0.03 0.23 -0.04 3.68 4.06 2nufA1 PRO 60 HD3 0.08 0.21 0.18 -0.04 3.65 4.08 2nufA1 ASN 61 H -0.30 0.17 -0.08 -0.55 8.53 7.78 2nufA1 ASN 61 HA -0.21 0.15 0.83 -0.75 4.76 4.77 2nufA1 ASN 61 HB2 -0.60 0.07 -0.01 -0.04 2.88 2.30 2nufA1 ASN 61 HB3 -1.60 0.02 0.07 -0.04 2.79 1.24 2nufA1 ASN 61 HD21 -0.15 -0.06 0.01 -0.04 7.03 6.79 2nufA1 ASN 61 HD22 -0.30 0.09 0.00 -0.04 7.74 7.49 2nufA1 LYS 62 H -0.09 0.15 0.06 -0.55 8.42 7.98 2nufA1 LYS 62 HA 0.03 0.28 0.92 -0.75 4.32 4.79 2nufA1 LYS 62 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 2nufA1 LYS 62 HB3 0.00 -0.03 0.15 -0.04 1.79 1.87 2nufA1 LYS 62 HG2 -0.00 0.12 -0.28 -0.04 1.46 1.26 2nufA1 LYS 62 HG3 -0.04 0.04 -0.27 -0.04 1.46 1.15 2nufA1 LYS 62 HD2 -0.02 -0.11 -0.01 -0.04 1.69 1.51 2nufA1 LYS 62 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2nufA1 LYS 62 HE2 -0.04 -0.06 -0.06 -0.04 2.99 2.79 2nufA1 LYS 62 HE3 -0.04 0.02 0.01 -0.04 2.99 2.95 2nufA1 ARG 63 H -0.03 0.09 -0.16 -0.55 8.46 7.81 2nufA1 ARG 63 HA 0.01 0.16 0.61 -0.75 4.34 4.38 2nufA1 ARG 63 HB2 0.03 -0.03 0.07 -0.04 1.90 1.94 2nufA1 ARG 63 HB3 0.03 -0.06 0.06 -0.04 1.80 1.79 2nufA1 ARG 63 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 2nufA1 ARG 63 HG3 -0.04 -0.02 -0.00 -0.04 1.67 1.56 2nufA1 ARG 63 HD2 -0.07 0.01 0.01 -0.04 3.22 3.12 2nufA1 ARG 63 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2nufA1 GLU 64 H 0.03 0.22 0.18 -0.55 8.60 8.48 2nufA1 GLU 64 HA 0.04 0.12 0.37 -0.75 4.29 4.07 2nufA1 GLU 64 HB2 0.02 0.03 -0.01 -0.04 2.09 2.09 2nufA1 GLU 64 HB3 0.02 0.09 0.10 -0.04 1.99 2.16 2nufA1 GLU 64 HG2 0.02 -0.01 0.18 -0.04 2.34 2.49 2nufA1 GLU 64 HG3 0.02 -0.04 0.08 -0.04 2.34 2.35 2nufA1 GLY 65 H 0.05 0.09 -0.21 -0.55 8.43 7.81 2nufA1 GLY 65 HA2 0.02 0.10 0.37 -0.51 4.01 4.00 2nufA1 GLY 65 HA3 0.04 0.06 0.25 -0.51 4.01 3.85 2nufA1 PHE 66 H 0.18 0.27 -0.48 -0.55 8.34 7.75 2nufA1 PHE 66 HA -0.02 0.11 0.72 -0.75 4.62 4.67 2nufA1 PHE 66 HB2 -0.01 -0.05 -0.02 -0.04 3.15 3.03 2nufA1 PHE 66 HB3 -0.01 0.07 0.02 -0.04 3.06 3.10 2nufA1 PHE 66 HD2 -0.01 0.04 -0.16 -0.04 7.28 7.10 2nufA1 PHE 66 HE2 -0.02 0.07 -0.02 -0.04 7.38 7.37 2nufA1 PHE 66 HZ -0.02 0.22 -0.06 -0.04 7.32 7.42 2nufA1 LEU 67 H 0.18 0.52 0.03 -0.55 8.37 8.55 2nufA1 LEU 67 HA 0.08 0.09 0.41 -0.75 4.35 4.17 2nufA1 LEU 67 HB2 0.07 -0.02 -0.02 -0.04 1.64 1.63 2nufA1 LEU 67 HB3 0.06 -0.02 -0.07 -0.04 1.64 1.56 2nufA1 LEU 67 HG 0.17 -0.00 -0.14 -0.04 1.64 1.62 2nufA1 LEU 67 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.79 2nufA1 LEU 67 HD23 0.15 0.02 -0.05 -0.04 0.89 0.97 2nufA1 SER 68 H 0.01 0.46 -0.21 -0.55 8.46 8.17 2nufA1 SER 68 HA -0.01 0.05 0.44 -0.75 4.49 4.22 2nufA1 SER 68 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 2nufA1 SER 68 HB3 -0.02 -0.06 -0.05 -0.04 3.93 3.76 2nufA1 PRO 69 HA -0.07 0.02 0.39 -0.51 4.44 4.27 2nufA1 PRO 69 HB2 -0.22 0.07 0.07 -0.04 2.28 2.17 2nufA1 PRO 69 HB3 -0.12 -0.06 0.06 -0.04 2.02 1.87 2nufA1 PRO 69 HG2 -0.08 0.22 0.17 -0.04 2.03 2.30 2nufA1 PRO 69 HG3 -0.06 -0.06 0.05 -0.04 2.03 1.93 2nufA1 PRO 69 HD2 -0.08 0.06 -0.57 -0.04 3.68 3.05 2nufA1 PRO 69 HD3 -0.03 0.06 -0.04 -0.04 3.65 3.61 2nufA1 LEU 70 H -0.24 0.53 -0.21 -0.55 8.37 7.90 2nufA1 LEU 70 HA -0.15 -0.01 0.36 -0.75 4.35 3.79 2nufA1 LEU 70 HB2 -0.49 0.04 0.07 -0.04 1.64 1.21 2nufA1 LEU 70 HB3 -0.17 0.07 0.09 -0.04 1.64 1.60 2nufA1 LEU 70 HG -0.06 -0.02 -0.16 -0.04 1.64 1.36 2nufA1 LEU 70 HD13 -0.11 -0.03 0.02 -0.04 0.93 0.76 2nufA1 LEU 70 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2nufA1 LYS 71 H -0.06 0.63 -0.22 -0.55 8.42 8.21 2nufA1 LYS 71 HA -0.04 -0.01 0.36 -0.75 4.32 3.88 2nufA1 LYS 71 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 2nufA1 LYS 71 HB3 -0.02 0.09 0.14 -0.04 1.79 1.95 2nufA1 LYS 71 HG2 -0.03 -0.02 -0.28 -0.04 1.46 1.09 2nufA1 LYS 71 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2nufA1 LYS 71 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 2nufA1 LYS 71 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 2nufA1 LYS 71 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2nufA1 LYS 71 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2nufA1 ALA 72 H -0.05 0.51 -0.40 -0.55 8.40 7.92 2nufA1 ALA 72 HA -0.06 -0.03 0.36 -0.75 4.34 3.85 2nufA1 ALA 72 HB3 -0.04 0.04 0.11 -0.04 1.41 1.49 2nufA1 TYR 73 H 0.02 0.44 -0.18 -0.55 8.29 8.02 2nufA1 TYR 73 HA -0.13 -0.05 0.52 -0.75 4.56 4.14 2nufA1 TYR 73 HB2 -0.14 -0.03 0.09 -0.04 3.06 2.94 2nufA1 TYR 73 HB3 -0.20 0.15 0.19 -0.04 2.98 3.08 2nufA1 TYR 73 HD2 -0.22 0.01 -0.04 -0.04 7.15 6.86 2nufA1 TYR 73 HE2 -0.12 -0.01 -0.07 -0.04 6.85 6.61 2nufA1 LEU 74 H -0.15 0.66 0.05 -0.55 8.37 8.39 2nufA1 LEU 74 HA -1.11 -0.01 0.30 -0.75 4.35 2.78 2nufA1 LEU 74 HB2 -0.13 0.06 0.07 -0.04 1.64 1.60 2nufA1 LEU 74 HB3 -0.17 -0.04 0.06 -0.04 1.64 1.45 2nufA1 LEU 74 HG -0.13 0.09 0.03 -0.04 1.64 1.59 2nufA1 LEU 74 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 2nufA1 LEU 74 HD23 -0.60 -0.02 -0.04 -0.04 0.89 0.19 2nufA1 ILE 75 H -0.22 0.32 -0.63 -0.55 8.25 7.18 2nufA1 ILE 75 HA -0.20 0.19 0.93 -0.75 4.18 4.36 2nufA1 ILE 75 HB -0.03 -0.08 0.14 -0.04 1.89 1.88 2nufA1 ILE 75 HG12 -0.09 0.45 0.03 -0.04 1.49 1.84 2nufA1 ILE 75 HG13 -0.14 -0.02 -0.25 -0.04 1.21 0.75 2nufA1 ILE 75 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.84 2nufA1 ILE 75 HD13 -0.04 -0.05 -0.04 -0.04 0.88 0.72 2nufA1 SER 76 H -0.41 0.59 -0.09 -0.55 8.46 8.00 2nufA1 SER 76 HA -0.28 0.11 0.69 -0.75 4.49 4.25 2nufA1 SER 76 HB2 -0.13 -0.23 0.15 -0.04 3.95 3.70 2nufA1 SER 76 HB3 -0.15 0.27 0.22 -0.04 3.93 4.23 2nufA1 GLU 77 H -0.15 0.18 0.20 -0.55 8.60 8.28 2nufA1 GLU 77 HA -0.08 0.09 0.41 -0.75 4.29 3.96 2nufA1 GLU 77 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 2nufA1 GLU 77 HB3 -0.04 -0.05 0.18 -0.04 1.99 2.04 2nufA1 GLU 77 HG2 -0.01 0.01 -0.39 -0.04 2.34 1.90 2nufA1 GLU 77 HG3 0.02 0.12 0.01 -0.04 2.34 2.46 2nufA1 GLU 78 H -0.07 0.09 -0.13 -0.55 8.60 7.95 2nufA1 GLU 78 HA -0.01 0.02 0.38 -0.75 4.29 3.92 2nufA1 GLU 78 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 2nufA1 GLU 78 HB3 0.01 0.06 0.02 -0.04 1.99 2.05 2nufA1 GLU 78 HG2 0.11 0.04 -0.09 -0.04 2.34 2.36 2nufA1 GLU 78 HG3 0.06 -0.03 0.04 -0.04 2.34 2.36 2nufA1 PHE 79 H -0.17 0.25 -0.32 -0.55 8.34 7.54 2nufA1 PHE 79 HA -0.20 0.05 0.56 -0.75 4.62 4.28 2nufA1 PHE 79 HB2 -0.91 0.03 0.04 -0.04 3.15 2.27 2nufA1 PHE 79 HB3 -0.49 0.16 -0.05 -0.04 3.06 2.65 2nufA1 PHE 79 HD2 -0.07 0.10 -0.03 -0.04 7.28 7.24 2nufA1 PHE 79 HE2 0.08 0.01 -0.02 -0.04 7.38 7.41 2nufA1 PHE 79 HZ 0.04 -0.01 -0.16 -0.04 7.32 7.15 2nufA1 PHE 80 H -0.15 0.45 -0.09 -0.55 8.34 8.00 2nufA1 PHE 80 HA -0.68 0.09 0.54 -0.75 4.62 3.82 2nufA1 PHE 80 HB2 -0.13 0.01 0.11 -0.04 3.15 3.10 2nufA1 PHE 80 HB3 -0.41 -0.05 0.01 -0.04 3.06 2.57 2nufA1 PHE 80 HD2 0.00 -0.03 -0.15 -0.04 7.28 7.06 2nufA1 PHE 80 HE2 0.17 0.06 -0.01 -0.04 7.38 7.57 2nufA1 PHE 80 HZ 0.08 -0.02 -0.02 -0.04 7.32 7.32 2nufA1 ASN 81 H -0.09 0.57 -0.14 -0.55 8.53 8.32 2nufA1 ASN 81 HA -0.11 -0.02 0.38 -0.75 4.76 4.26 2nufA1 ASN 81 HB2 -0.05 0.17 0.13 -0.04 2.88 3.09 2nufA1 ASN 81 HB3 -0.04 -0.01 -0.04 -0.04 2.79 2.66 2nufA1 ASN 81 HD21 0.01 0.38 0.16 -0.04 7.03 7.54 2nufA1 ASN 81 HD22 -0.01 0.27 -0.07 -0.04 7.74 7.88 2nufA1 LEU 82 H -0.20 0.29 -0.31 -0.55 8.37 7.60 2nufA1 LEU 82 HA -0.10 0.04 0.48 -0.75 4.35 4.00 2nufA1 LEU 82 HB2 -0.36 0.15 0.16 -0.04 1.64 1.55 2nufA1 LEU 82 HB3 -0.14 -0.01 0.03 -0.04 1.64 1.49 2nufA1 LEU 82 HG -0.04 0.23 0.14 -0.04 1.64 1.94 2nufA1 LEU 82 HD13 0.12 -0.01 0.00 -0.04 0.93 1.00 2nufA1 LEU 82 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.80 2nufA1 LEU 83 H -0.54 0.45 -0.12 -0.55 8.37 7.61 2nufA1 LEU 83 HA -0.23 0.07 0.48 -0.75 4.35 3.91 2nufA1 LEU 83 HB2 -0.97 0.04 0.14 -0.04 1.64 0.80 2nufA1 LEU 83 HB3 -1.12 -0.01 0.01 -0.04 1.64 0.48 2nufA1 LEU 83 HG -1.13 0.17 0.07 -0.04 1.64 0.71 2nufA1 LEU 83 HD13 -0.36 -0.01 -0.02 -0.04 0.93 0.49 2nufA1 LEU 83 HD23 -0.24 -0.01 0.02 -0.04 0.89 0.62 2nufA1 ALA 84 H -0.45 0.55 -0.29 -0.55 8.40 7.66 2nufA1 ALA 84 HA 0.01 0.07 0.42 -0.75 4.34 4.09 2nufA1 ALA 84 HB3 -0.20 -0.03 0.05 -0.04 1.41 1.19 2nufA1 GLN 85 H -0.08 0.40 -0.49 -0.55 8.47 7.76 2nufA1 GLN 85 HA 0.02 -0.07 0.42 -0.75 4.36 3.97 2nufA1 GLN 85 HB2 -0.01 0.15 0.13 -0.04 2.15 2.38 2nufA1 GLN 85 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 2nufA1 GLN 85 HG2 0.00 -0.13 0.07 -0.04 2.40 2.30 2nufA1 GLN 85 HG3 -0.05 0.36 0.23 -0.04 2.39 2.89 2nufA1 GLN 85 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 2nufA1 GLN 85 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.54 2nufA1 LYS 86 H 0.06 0.32 -0.23 -0.55 8.42 8.01 2nufA1 LYS 86 HA 0.05 0.02 0.34 -0.75 4.32 3.97 2nufA1 LYS 86 HB2 0.07 -0.03 0.13 -0.04 1.87 2.00 2nufA1 LYS 86 HB3 0.18 0.17 0.09 -0.04 1.79 2.19 2nufA1 LYS 86 HG2 0.05 0.01 -0.16 -0.04 1.46 1.32 2nufA1 LYS 86 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 2nufA1 LYS 86 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2nufA1 LYS 86 HD3 -0.09 0.04 0.01 -0.04 1.68 1.60 2nufA1 LYS 86 HE2 0.02 -0.09 0.09 -0.04 2.99 2.97 2nufA1 LYS 86 HE3 -0.13 0.23 0.14 -0.04 2.99 3.20 2nufA1 LEU 87 H 0.10 0.32 -0.61 -0.55 8.37 7.63 2nufA1 LEU 87 HA 0.09 0.21 0.73 -0.75 4.35 4.63 2nufA1 LEU 87 HB2 0.13 -0.01 -0.02 -0.04 1.64 1.70 2nufA1 LEU 87 HB3 0.08 -0.05 0.02 -0.04 1.64 1.64 2nufA1 LEU 87 HG 0.31 0.03 -0.10 -0.04 1.64 1.85 2nufA1 LEU 87 HD13 0.37 -0.03 -0.06 -0.04 0.93 1.17 2nufA1 LEU 87 HD23 0.13 0.02 -0.18 -0.04 0.89 0.82 2nufA1 GLU 88 H 0.02 0.47 -0.06 -0.55 8.60 8.48 2nufA1 GLU 88 HA -0.26 -0.01 0.36 -0.75 4.29 3.62 2nufA1 GLU 88 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 2nufA1 GLU 88 HB3 -0.24 -0.10 0.13 -0.04 1.99 1.74 2nufA1 GLU 88 HG2 0.03 0.05 -0.04 -0.04 2.34 2.33 2nufA1 GLU 88 HG3 0.06 0.08 -0.47 -0.04 2.34 1.98 2nufA1 LEU 89 H -0.04 0.20 -0.11 -0.55 8.37 7.87 2nufA1 LEU 89 HA 0.28 0.19 0.33 -0.75 4.35 4.39 2nufA1 LEU 89 HB2 0.04 -0.02 0.03 -0.04 1.64 1.64 2nufA1 LEU 89 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.58 2nufA1 LEU 89 HG 0.11 0.07 -0.08 -0.04 1.64 1.70 2nufA1 LEU 89 HD13 0.11 -0.00 -0.11 -0.04 0.93 0.88 2nufA1 LEU 89 HD23 0.08 0.03 -0.11 -0.04 0.89 0.85 2nufA1 HIS 90 H -0.33 0.12 -0.23 -0.55 8.41 7.42 2nufA1 HIS 90 HA -0.00 0.00 0.35 -0.75 4.63 4.23 2nufA1 HIS 90 HB2 -0.03 0.03 0.04 -0.04 3.26 3.26 2nufA1 HIS 90 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.23 2nufA1 HIS 90 HD2 -0.01 -0.00 0.00 -0.04 6.97 6.92 2nufA1 HIS 90 HE1 -0.07 0.05 -0.02 -0.04 7.75 7.67 2nufA1 LYS 91 H -0.41 0.33 -0.45 -0.55 8.42 7.34 2nufA1 LYS 91 HA -0.07 0.17 0.75 -0.75 4.32 4.42 2nufA1 LYS 91 HB2 -0.36 -0.02 0.16 -0.04 1.87 1.61 2nufA1 LYS 91 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.71 2nufA1 LYS 91 HG2 -0.60 0.29 0.12 -0.04 1.46 1.22 2nufA1 LYS 91 HG3 -1.22 0.00 -0.04 -0.04 1.46 0.17 2nufA1 LYS 91 HD2 0.04 -0.08 0.01 -0.04 1.69 1.62 2nufA1 LYS 91 HD3 -0.16 0.01 0.05 -0.04 1.68 1.54 2nufA1 LYS 91 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.87 2nufA1 LYS 91 HE3 -0.22 0.04 -0.01 -0.04 2.99 2.77 2nufA1 PHE 92 H -0.05 0.46 -0.14 -0.55 8.34 8.06 2nufA1 PHE 92 HA -0.04 0.15 0.91 -0.75 4.62 4.89 2nufA1 PHE 92 HB2 -0.06 0.03 0.04 -0.04 3.15 3.12 2nufA1 PHE 92 HB3 -0.06 -0.09 0.02 -0.04 3.06 2.89 2nufA1 PHE 92 HD2 -0.06 -0.07 -0.08 -0.04 7.28 7.03 2nufA1 PHE 92 HE2 -0.05 0.24 0.01 -0.04 7.38 7.54 2nufA1 PHE 92 HZ -0.03 0.01 -0.17 -0.04 7.32 7.09 2nufA1 ILE 93 H 0.06 0.25 0.10 -0.55 8.25 8.12 2nufA1 ILE 93 HA 0.04 0.12 0.55 -0.75 4.18 4.13 2nufA1 ILE 93 HB 0.04 0.02 0.08 -0.04 1.89 1.99 2nufA1 ILE 93 HG12 0.04 0.06 0.01 -0.04 1.49 1.56 2nufA1 ILE 93 HG13 0.07 0.06 0.02 -0.04 1.21 1.32 2nufA1 ILE 93 HG23 0.06 -0.03 -0.26 -0.04 0.93 0.66 2nufA1 ILE 93 HD13 0.04 -0.05 -0.20 -0.04 0.88 0.63 2nufA1 ARG 94 H -0.04 0.61 0.28 -0.55 8.46 8.76 2nufA1 ARG 94 HA -0.19 0.16 0.86 -0.75 4.34 4.42 2nufA1 ARG 94 HB2 -0.48 -0.07 0.18 -0.04 1.90 1.48 2nufA1 ARG 94 HB3 -1.53 -0.02 0.02 -0.04 1.80 0.23 2nufA1 ARG 94 HG2 -0.20 0.11 -0.21 -0.04 1.67 1.33 2nufA1 ARG 94 HG3 -0.17 0.06 -0.04 -0.04 1.67 1.47 2nufA1 ARG 94 HD2 -0.53 -0.02 -0.03 -0.04 3.22 2.60 2nufA1 ARG 94 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.00 2nufA1 ILE 95 H 0.03 0.36 0.15 -0.55 8.25 8.25 2nufA1 ILE 95 HA 0.18 0.05 0.95 -0.75 4.18 4.61 2nufA1 ILE 95 HB 0.02 0.02 -0.24 -0.04 1.89 1.65 2nufA1 ILE 95 HG12 -0.07 -0.07 -0.26 -0.04 1.49 1.05 2nufA1 ILE 95 HG13 0.03 -0.22 -0.45 -0.04 1.21 0.54 2nufA1 ILE 95 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 2nufA1 ILE 95 HD13 -0.02 -0.06 0.05 -0.04 0.88 0.81 2nufA1 LYS 96 H 0.19 0.09 0.03 -0.55 8.42 8.17 2nufA1 LYS 96 HA 0.12 0.22 0.86 -0.75 4.32 4.76 2nufA1 LYS 96 HB2 0.10 -0.02 -0.20 -0.04 1.87 1.71 2nufA1 LYS 96 HB3 0.07 -0.00 -0.13 -0.04 1.79 1.68 2nufA1 LYS 96 HG2 -0.04 0.09 -0.04 -0.04 1.46 1.43 2nufA1 LYS 96 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 2nufA1 LYS 96 HD2 -0.06 0.01 0.01 -0.04 1.69 1.60 2nufA1 LYS 96 HD3 0.03 0.00 0.00 -0.04 1.68 1.68 2nufA1 LYS 96 HE2 -0.45 -0.08 0.01 -0.04 2.99 2.43 2nufA1 LYS 96 HE3 -0.28 0.05 0.04 -0.04 2.99 2.76 2nufA1 ARG 97 H 0.05 0.24 0.13 -0.55 8.46 8.32 2nufA1 ARG 97 HA 0.02 0.07 0.31 -0.75 4.34 3.99 2nufA1 ARG 97 HB2 0.02 0.01 0.14 -0.04 1.90 2.04 2nufA1 ARG 97 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 2nufA1 ARG 97 HG2 0.01 0.01 -0.11 -0.04 1.67 1.54 2nufA1 ARG 97 HG3 0.03 -0.03 -0.89 -0.04 1.67 0.74 2nufA1 ARG 97 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 2nufA1 ARG 97 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2nufA1 GLY 98 H 0.03 -0.09 -0.95 -0.55 8.43 6.87 2nufA1 GLY 98 HA2 -0.01 0.19 0.73 -0.51 4.01 4.41 2nufA1 GLY 98 HA3 -0.05 -0.07 0.18 -0.51 4.01 3.56 2nufA1 LYS 99 H -0.03 0.17 0.10 -0.55 8.42 8.10 2nufA1 LYS 99 HA -0.01 0.21 0.78 -0.75 4.32 4.56 2nufA1 LYS 99 HB2 -0.00 0.09 -0.05 -0.04 1.87 1.86 2nufA1 LYS 99 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.80 2nufA1 LYS 99 HG2 -0.00 -0.02 -0.26 -0.04 1.46 1.13 2nufA1 LYS 99 HG3 -0.00 0.07 -0.02 -0.04 1.46 1.46 2nufA1 LYS 99 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 2nufA1 LYS 99 HD3 0.00 -0.07 -0.04 -0.04 1.68 1.54 2nufA1 LYS 99 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2nufA1 LYS 99 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.95 2nufA1 ILE 100 H -0.00 0.26 0.00 -0.55 8.25 7.95 2nufA1 ILE 100 HA -0.01 -0.04 0.37 -0.75 4.18 3.74 2nufA1 ILE 100 HB 0.02 0.04 0.19 -0.04 1.89 2.11 2nufA1 ILE 100 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.33 2nufA1 ILE 100 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 2nufA1 ILE 100 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.90 2nufA1 ILE 100 HD13 0.04 0.03 0.06 -0.04 0.88 0.96 2nufA1 ASN 101 H -0.01 0.29 0.46 -0.55 8.53 8.73 2nufA1 ASN 101 HA 0.01 0.22 0.48 -0.75 4.76 4.72 2nufA1 ASN 101 HB2 0.02 -0.09 0.25 -0.04 2.88 3.01 2nufA1 ASN 101 HB3 0.01 0.17 0.16 -0.04 2.79 3.09 2nufA1 ASN 101 HD21 0.01 -0.01 0.10 -0.04 7.03 7.09 2nufA1 ASN 101 HD22 -0.00 0.17 0.18 -0.04 7.74 8.05 2nufA1 GLU 102 H 0.02 0.23 0.18 -0.55 8.60 8.47 2nufA1 GLU 102 HA 0.02 0.16 0.53 -0.75 4.29 4.25 2nufA1 GLU 102 HB2 0.02 -0.01 0.02 -0.04 2.09 2.09 2nufA1 GLU 102 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 2nufA1 GLU 102 HG2 0.01 -0.05 0.11 -0.04 2.34 2.37 2nufA1 GLU 102 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 2nufA1 THR 103 H 0.03 0.02 -0.28 -0.55 8.28 7.50 2nufA1 THR 103 HA 0.05 0.17 0.58 -0.75 4.39 4.44 2nufA1 THR 103 HB 0.06 -0.04 0.07 -0.04 4.32 4.37 2nufA1 THR 103 HG23 0.09 0.02 -0.09 -0.04 1.22 1.20 2nufA1 ILE 104 H 0.05 0.03 -0.15 -0.55 8.25 7.63 2nufA1 ILE 104 HA 0.14 0.08 0.38 -0.75 4.18 4.02 2nufA1 ILE 104 HB 0.03 0.09 0.07 -0.04 1.89 2.04 2nufA1 ILE 104 HG12 0.01 -0.11 0.13 -0.04 1.49 1.48 2nufA1 ILE 104 HG13 -0.09 0.05 0.03 -0.04 1.21 1.15 2nufA1 ILE 104 HG23 0.10 0.02 -0.16 -0.04 0.93 0.85 2nufA1 ILE 104 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 2nufA1 ILE 105 H 0.03 0.50 -0.17 -0.55 8.25 8.06 2nufA1 ILE 105 HA 0.03 0.04 0.24 -0.75 4.18 3.72 2nufA1 ILE 105 HB 0.03 0.02 0.02 -0.04 1.89 1.92 2nufA1 ILE 105 HG12 0.04 -0.06 -0.06 -0.04 1.49 1.37 2nufA1 ILE 105 HG13 0.04 0.07 -0.05 -0.04 1.21 1.23 2nufA1 ILE 105 HG23 0.01 0.01 -0.23 -0.04 0.93 0.69 2nufA1 ILE 105 HD13 0.05 0.00 -0.06 -0.04 0.88 0.83 2nufA1 GLY 106 H 0.05 0.26 -0.52 -0.55 8.43 7.68 2nufA1 GLY 106 HA2 0.17 0.03 0.31 -0.51 4.01 4.01 2nufA1 GLY 106 HA3 0.12 0.05 0.30 -0.51 4.01 3.97 2nufA1 ASP 107 H 0.04 0.49 -0.19 -0.55 8.40 8.19 2nufA1 ASP 107 HA 0.08 0.04 0.51 -0.75 4.63 4.51 2nufA1 ASP 107 HB2 -0.10 0.08 0.15 -0.04 2.71 2.81 2nufA1 ASP 107 HB3 -0.06 -0.06 0.01 -0.04 2.70 2.54 2nufA1 VAL 108 H -0.16 0.56 -0.07 -0.55 8.24 8.02 2nufA1 VAL 108 HA -0.32 0.11 0.44 -0.75 4.13 3.61 2nufA1 VAL 108 HB -0.03 0.02 0.04 -0.04 2.12 2.11 2nufA1 VAL 108 HG13 -0.05 0.09 -0.10 -0.04 0.97 0.87 2nufA1 VAL 108 HG23 -0.23 0.05 -0.05 -0.04 0.95 0.67 2nufA1 PHE 109 H 0.16 0.62 -0.25 -0.55 8.34 8.32 2nufA1 PHE 109 HA -0.00 0.02 0.29 -0.75 4.62 4.17 2nufA1 PHE 109 HB2 -0.01 0.04 0.05 -0.04 3.15 3.19 2nufA1 PHE 109 HB3 -0.03 0.13 0.14 -0.04 3.06 3.26 2nufA1 PHE 109 HD2 -0.45 -0.01 -0.06 -0.04 7.28 6.71 2nufA1 PHE 109 HE2 -0.47 0.04 -0.11 -0.04 7.38 6.80 2nufA1 PHE 109 HZ -1.12 0.03 -0.08 -0.04 7.32 6.11 2nufA1 GLU 110 H 0.17 0.43 -0.14 -0.55 8.60 8.51 2nufA1 GLU 110 HA -0.05 0.04 0.33 -0.75 4.29 3.86 2nufA1 GLU 110 HB2 0.10 0.06 0.18 -0.04 2.09 2.39 2nufA1 GLU 110 HB3 0.07 -0.08 -0.09 -0.04 1.99 1.84 2nufA1 GLU 110 HG2 0.22 0.00 -0.04 -0.04 2.34 2.48 2nufA1 GLU 110 HG3 0.31 0.12 0.10 -0.04 2.34 2.82 2nufA1 ALA 111 H -0.01 0.78 -0.08 -0.55 8.40 8.54 2nufA1 ALA 111 HA 0.06 -0.06 0.13 -0.75 4.34 3.71 2nufA1 ALA 111 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2nufA1 LEU 112 H -0.10 0.81 -0.27 -0.55 8.37 8.27 2nufA1 LEU 112 HA -0.13 -0.05 0.40 -0.75 4.35 3.81 2nufA1 LEU 112 HB2 -0.30 0.26 0.17 -0.04 1.64 1.73 2nufA1 LEU 112 HB3 -0.59 -0.05 -0.09 -0.04 1.64 0.86 2nufA1 LEU 112 HG -0.13 0.06 -0.08 -0.04 1.64 1.45 2nufA1 LEU 112 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.63 2nufA1 LEU 112 HD23 -0.21 -0.03 -0.03 -0.04 0.89 0.58 2nufA1 TRP 113 H -0.07 0.50 -0.17 -0.55 7.97 7.69 2nufA1 TRP 113 HA -0.06 0.05 0.56 -0.75 4.62 4.42 2nufA1 TRP 113 HB2 -0.22 0.14 0.13 -0.04 3.23 3.24 2nufA1 TRP 113 HB3 -0.07 -0.06 0.03 -0.04 3.23 3.08 2nufA1 TRP 113 HD1 -0.90 0.19 -0.03 -0.04 7.22 6.43 2nufA1 TRP 113 HE1 -0.55 0.01 -0.07 -0.04 10.20 9.55 2nufA1 TRP 113 HE3 -0.02 -0.11 0.03 -0.04 7.59 7.45 2nufA1 TRP 113 HZ2 0.17 0.07 -0.09 -0.04 7.44 7.54 2nufA1 TRP 113 HZ3 -0.19 -0.04 -0.02 -0.04 7.13 6.84 2nufA1 TRP 113 HH2 -0.11 0.14 -0.32 -0.04 7.19 6.86 2nufA1 ALA 114 H 0.07 0.40 -0.20 -0.55 8.40 8.13 2nufA1 ALA 114 HA 0.13 0.05 0.50 -0.75 4.34 4.26 2nufA1 ALA 114 HB3 0.08 0.01 0.11 -0.04 1.41 1.58 2nufA1 ALA 115 H 0.06 0.58 -0.16 -0.55 8.40 8.33 2nufA1 ALA 115 HA 0.13 -0.04 0.30 -0.75 4.34 3.97 2nufA1 ALA 115 HB3 0.14 0.04 0.03 -0.04 1.41 1.58 2nufA1 VAL 116 H -0.02 0.33 -0.39 -0.55 8.24 7.61 2nufA1 VAL 116 HA -0.58 0.02 0.40 -0.75 4.13 3.23 2nufA1 VAL 116 HB -0.11 0.07 0.10 -0.04 2.12 2.14 2nufA1 VAL 116 HG13 -0.60 -0.01 -0.21 -0.04 0.97 0.11 2nufA1 VAL 116 HG23 -0.52 0.08 -0.05 -0.04 0.95 0.42 2nufA1 TYR 117 H 0.16 0.45 -0.23 -0.55 8.29 8.11 2nufA1 TYR 117 HA 0.00 0.02 0.30 -0.75 4.56 4.13 2nufA1 TYR 117 HB2 0.08 0.08 0.12 -0.04 3.06 3.31 2nufA1 TYR 117 HB3 0.04 0.22 0.24 -0.04 2.98 3.43 2nufA1 TYR 117 HD2 0.05 0.03 -0.21 -0.04 7.15 6.99 2nufA1 TYR 117 HE2 0.04 0.00 -0.22 -0.04 6.85 6.62 2nufA1 ILE 118 H 0.09 0.66 -0.07 -0.55 8.25 8.38 2nufA1 ILE 118 HA -0.27 0.02 0.36 -0.75 4.18 3.55 2nufA1 ILE 118 HB 0.05 0.04 0.10 -0.04 1.89 2.04 2nufA1 ILE 118 HG12 0.03 -0.01 0.00 -0.04 1.49 1.47 2nufA1 ILE 118 HG13 0.16 0.10 0.05 -0.04 1.21 1.48 2nufA1 ILE 118 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2nufA1 ILE 118 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 2nufA1 ASP 119 H -0.02 0.54 -0.13 -0.55 8.40 8.24 2nufA1 ASP 119 HA 0.01 -0.01 0.42 -0.75 4.63 4.30 2nufA1 ASP 119 HB2 0.07 0.11 0.19 -0.04 2.71 3.03 2nufA1 ASP 119 HB3 -0.31 0.14 0.06 -0.04 2.70 2.55 2nufA1 SER 120 H -0.11 0.40 -0.62 -0.55 8.46 7.57 2nufA1 SER 120 HA 0.08 0.07 0.52 -0.75 4.49 4.41 2nufA1 SER 120 HB2 -0.07 0.10 0.07 -0.04 3.95 4.01 2nufA1 SER 120 HB3 -0.02 0.13 0.20 -0.04 3.93 4.21 2nufA1 GLY 121 H -0.07 0.48 -0.47 -0.55 8.43 7.82 2nufA1 GLY 121 HA2 -0.06 0.01 0.31 -0.51 4.01 3.76 2nufA1 GLY 121 HA3 -0.04 0.08 0.59 -0.51 4.01 4.13 2nufA1 ARG 122 H -0.26 0.42 -0.02 -0.55 8.46 8.04 2nufA1 ARG 122 HA -1.24 0.02 0.04 -0.75 4.34 2.40 2nufA1 ARG 122 HB2 -0.17 0.22 0.24 -0.04 1.90 2.15 2nufA1 ARG 122 HB3 -0.40 -0.08 0.13 -0.04 1.80 1.42 2nufA1 ARG 122 HG2 -0.46 -0.06 -0.09 -0.04 1.67 1.03 2nufA1 ARG 122 HG3 -0.20 -0.00 -0.42 -0.04 1.67 1.01 2nufA1 ARG 122 HD2 -0.07 -0.00 -0.06 -0.04 3.22 3.04 2nufA1 ARG 122 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 2nufA1 ASP 123 H -0.04 0.22 -0.24 -0.55 8.40 7.79 2nufA1 ASP 123 HA 0.11 0.10 0.55 -0.75 4.63 4.64 2nufA1 ASP 123 HB2 0.07 0.28 0.05 -0.04 2.71 3.07 2nufA1 ASP 123 HB3 0.21 -0.04 0.20 -0.04 2.70 3.03 2nufA1 ALA 124 H 0.25 0.29 0.17 -0.55 8.40 8.57 2nufA1 ALA 124 HA 0.34 0.12 0.50 -0.75 4.34 4.54 2nufA1 ALA 124 HB3 0.23 0.04 0.06 -0.04 1.41 1.70 2nufA1 ASN 125 H 0.16 0.08 -0.11 -0.55 8.53 8.12 2nufA1 ASN 125 HA 0.07 0.18 0.53 -0.75 4.76 4.79 2nufA1 ASN 125 HB2 0.12 -0.04 0.09 -0.04 2.88 3.00 2nufA1 ASN 125 HB3 0.09 0.08 -0.01 -0.04 2.79 2.91 2nufA1 ASN 125 HD21 0.08 0.05 0.02 -0.04 7.03 7.13 2nufA1 ASN 125 HD22 0.08 0.01 0.03 -0.04 7.74 7.83 2nufA1 PHE 126 H 0.24 0.08 -0.10 -0.55 8.34 8.00 2nufA1 PHE 126 HA 0.00 0.11 0.40 -0.75 4.62 4.38 2nufA1 PHE 126 HB2 0.02 0.02 0.10 -0.04 3.15 3.26 2nufA1 PHE 126 HB3 0.03 0.04 0.10 -0.04 3.06 3.19 2nufA1 PHE 126 HD2 0.00 -0.01 0.02 -0.04 7.28 7.25 2nufA1 PHE 126 HE2 0.08 0.03 -0.02 -0.04 7.38 7.43 2nufA1 PHE 126 HZ 0.24 0.08 0.01 -0.04 7.32 7.61 2nufA1 THR 127 H 0.07 0.34 -0.27 -0.55 8.28 7.87 2nufA1 THR 127 HA -0.29 0.06 0.33 -0.75 4.39 3.74 2nufA1 THR 127 HB 0.20 0.04 0.02 -0.04 4.32 4.55 2nufA1 THR 127 HG23 0.32 0.00 -0.04 -0.04 1.22 1.47 2nufA1 ARG 128 H -0.23 0.33 -0.42 -0.55 8.46 7.59 2nufA1 ARG 128 HA -2.07 0.01 0.45 -0.75 4.34 1.98 2nufA1 ARG 128 HB2 -0.54 0.06 0.16 -0.04 1.90 1.54 2nufA1 ARG 128 HB3 -0.32 0.09 0.20 -0.04 1.80 1.72 2nufA1 ARG 128 HG2 -1.15 -0.04 -0.12 -0.04 1.67 0.32 2nufA1 ARG 128 HG3 -1.23 -0.03 0.06 -0.04 1.67 0.44 2nufA1 ARG 128 HD2 0.07 -0.00 -0.02 -0.04 3.22 3.23 2nufA1 ARG 128 HD3 -0.16 -0.01 -0.01 -0.04 3.22 3.01 2nufA1 GLU 129 H -0.25 0.43 -0.33 -0.55 8.60 7.90 2nufA1 GLU 129 HA -0.12 0.02 0.55 -0.75 4.29 3.98 2nufA1 GLU 129 HB2 0.01 0.12 0.17 -0.04 2.09 2.34 2nufA1 GLU 129 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 2nufA1 GLU 129 HG2 0.01 0.31 0.02 -0.04 2.34 2.64 2nufA1 GLU 129 HG3 0.07 -0.06 -0.02 -0.04 2.34 2.30 2nufA1 LEU 130 H -0.31 0.49 -0.01 -0.55 8.37 7.99 2nufA1 LEU 130 HA -0.06 0.08 0.43 -0.75 4.35 4.05 2nufA1 LEU 130 HB2 -0.12 -0.01 0.16 -0.04 1.64 1.63 2nufA1 LEU 130 HB3 0.37 0.02 -0.08 -0.04 1.64 1.92 2nufA1 LEU 130 HG -0.68 -0.04 -0.01 -0.04 1.64 0.86 2nufA1 LEU 130 HD13 -0.25 -0.03 -0.13 -0.04 0.93 0.47 2nufA1 LEU 130 HD23 0.05 0.12 0.01 -0.04 0.89 1.03 2nufA1 PHE 131 H -0.37 0.49 -0.20 -0.55 8.34 7.71 2nufA1 PHE 131 HA -0.79 0.02 0.33 -0.75 4.62 3.42 2nufA1 PHE 131 HB2 -1.32 0.07 0.12 -0.04 3.15 1.98 2nufA1 PHE 131 HB3 -1.14 0.14 0.12 -0.04 3.06 2.14 2nufA1 PHE 131 HD2 -1.44 0.02 -0.12 -0.04 7.28 5.70 2nufA1 PHE 131 HE2 -0.36 -0.00 -0.10 -0.04 7.38 6.88 2nufA1 PHE 131 HZ -0.08 0.02 -0.05 -0.04 7.32 7.17 2nufA1 TYR 132 H -0.33 0.49 -0.21 -0.55 8.29 7.70 2nufA1 TYR 132 HA -0.11 -0.09 0.48 -0.75 4.56 4.10 2nufA1 TYR 132 HB2 -0.10 0.11 0.19 -0.04 3.06 3.22 2nufA1 TYR 132 HB3 -0.07 -0.07 0.03 -0.04 2.98 2.83 2nufA1 TYR 132 HD2 0.00 -0.07 -0.05 -0.04 7.15 6.99 2nufA1 TYR 132 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 2nufA1 LYS 133 H -0.04 0.77 -0.00 -0.55 8.42 8.59 2nufA1 LYS 133 HA -0.04 -0.06 0.38 -0.75 4.32 3.85 2nufA1 LYS 133 HB2 -0.05 0.17 0.21 -0.04 1.87 2.16 2nufA1 LYS 133 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.74 2nufA1 LYS 133 HG2 0.00 -0.09 0.08 -0.04 1.46 1.41 2nufA1 LYS 133 HG3 0.01 0.10 0.06 -0.04 1.46 1.58 2nufA1 LYS 133 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2nufA1 LYS 133 HD3 0.03 -0.07 0.02 -0.04 1.68 1.61 2nufA1 LYS 133 HE2 0.03 0.10 0.02 -0.04 2.99 3.10 2nufA1 LYS 133 HE3 0.07 -0.01 0.02 -0.04 2.99 3.02 2nufA1 LEU 134 H -0.31 0.31 -0.58 -0.55 8.37 7.25 2nufA1 LEU 134 HA -0.35 0.14 0.82 -0.75 4.35 4.20 2nufA1 LEU 134 HB2 -1.00 0.08 0.12 -0.04 1.64 0.80 2nufA1 LEU 134 HB3 -1.51 -0.09 0.00 -0.04 1.64 0.00 2nufA1 LEU 134 HG -0.16 0.03 -0.04 -0.04 1.64 1.43 2nufA1 LEU 134 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.95 2nufA1 LEU 134 HD23 -0.17 0.04 0.01 -0.04 0.89 0.72 2nufA1 PHE 135 H -0.35 0.46 0.23 -0.55 8.34 8.12 2nufA1 PHE 135 HA -0.11 0.20 1.19 -0.75 4.62 5.15 2nufA1 PHE 135 HB2 -0.61 0.04 -0.00 -0.04 3.15 2.53 2nufA1 PHE 135 HB3 -0.18 -0.11 0.14 -0.04 3.06 2.86 2nufA1 PHE 135 HD2 -1.00 0.01 0.01 -0.04 7.28 6.26 2nufA1 PHE 135 HE2 0.04 0.08 -0.02 -0.04 7.38 7.43 2nufA1 PHE 135 HZ 0.40 -0.03 -0.11 -0.04 7.32 7.53 2nufA1 LYS 136 H -0.01 0.72 0.25 -0.55 8.42 8.82 2nufA1 LYS 136 HA 0.03 0.03 0.41 -0.75 4.32 4.03 2nufA1 LYS 136 HB2 -0.10 -0.02 0.17 -0.04 1.87 1.87 2nufA1 LYS 136 HB3 -0.08 0.08 0.12 -0.04 1.79 1.87 2nufA1 LYS 136 HG2 -0.21 -0.01 -0.23 -0.04 1.46 0.97 2nufA1 LYS 136 HG3 -0.31 -0.03 0.03 -0.04 1.46 1.12 2nufA1 LYS 136 HD2 -0.43 -0.01 -0.00 -0.04 1.69 1.21 2nufA1 LYS 136 HD3 -0.18 0.02 -0.04 -0.04 1.68 1.45 2nufA1 LYS 136 HE2 -0.32 0.00 -0.05 -0.04 2.99 2.59 2nufA1 LYS 136 HE3 -0.45 -0.00 -0.02 -0.04 2.99 2.47 2nufA1 GLU 137 H -0.04 0.23 -0.18 -0.55 8.60 8.07 2nufA1 GLU 137 HA -0.05 0.06 0.35 -0.75 4.29 3.89 2nufA1 GLU 137 HB2 -0.04 0.04 0.06 -0.04 2.09 2.11 2nufA1 GLU 137 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 2nufA1 GLU 137 HG2 0.00 -0.00 -0.38 -0.04 2.34 1.92 2nufA1 GLU 137 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2nufA1 ASP 138 H 0.05 0.18 -0.21 -0.55 8.40 7.87 2nufA1 ASP 138 HA 0.08 0.04 0.43 -0.75 4.63 4.42 2nufA1 ASP 138 HB2 0.13 0.13 0.17 -0.04 2.71 3.10 2nufA1 ASP 138 HB3 0.10 -0.02 -0.02 -0.04 2.70 2.71 2nufA1 ILE 139 H 0.15 0.60 -0.10 -0.55 8.25 8.34 2nufA1 ILE 139 HA 0.29 -0.00 0.42 -0.75 4.18 4.14 2nufA1 ILE 139 HB 0.11 0.09 0.14 -0.04 1.89 2.19 2nufA1 ILE 139 HG12 0.46 -0.05 0.02 -0.04 1.49 1.89 2nufA1 ILE 139 HG13 0.24 0.30 0.12 -0.04 1.21 1.83 2nufA1 ILE 139 HG23 0.13 -0.02 -0.09 -0.04 0.93 0.91 2nufA1 ILE 139 HD13 0.39 -0.03 -0.12 -0.04 0.88 1.08 2nufA1 LEU 140 H -0.02 0.83 0.01 -0.55 8.37 8.65 2nufA1 LEU 140 HA -0.07 0.01 0.39 -0.75 4.35 3.92 2nufA1 LEU 140 HB2 -0.14 0.16 0.14 -0.04 1.64 1.77 2nufA1 LEU 140 HB3 -0.12 -0.01 -0.05 -0.04 1.64 1.42 2nufA1 LEU 140 HG -0.44 0.01 0.01 -0.04 1.64 1.18 2nufA1 LEU 140 HD13 -0.68 -0.00 -0.02 -0.04 0.93 0.19 2nufA1 LEU 140 HD23 -0.44 -0.02 -0.08 -0.04 0.89 0.31 2nufA1 SER 141 H 0.03 0.45 -0.36 -0.55 8.46 8.03 2nufA1 SER 141 HA 0.02 0.03 0.45 -0.75 4.49 4.23 2nufA1 SER 141 HB2 0.04 0.24 0.20 -0.04 3.95 4.39 2nufA1 SER 141 HB3 0.07 0.04 0.11 -0.04 3.93 4.11 2nufA1 ALA 142 H 0.11 0.59 0.02 -0.55 8.40 8.58 2nufA1 ALA 142 HA 0.07 0.01 0.36 -0.75 4.34 4.02 2nufA1 ALA 142 HB3 0.14 0.01 0.08 -0.04 1.41 1.60 2nufA1 ILE 143 H 0.04 0.49 -0.34 -0.55 8.25 7.89 2nufA1 ILE 143 HA 0.03 -0.04 0.41 -0.75 4.18 3.82 2nufA1 ILE 143 HB 0.05 0.15 0.07 -0.04 1.89 2.11 2nufA1 ILE 143 HG12 0.03 -0.11 -0.02 -0.04 1.49 1.35 2nufA1 ILE 143 HG13 0.03 0.38 0.05 -0.04 1.21 1.62 2nufA1 ILE 143 HG23 0.11 -0.01 -0.23 -0.04 0.93 0.76 2nufA1 ILE 143 HD13 0.07 -0.03 -0.18 -0.04 0.88 0.71 2nufA1 LYS 144 H 0.04 0.43 -0.19 -0.55 8.42 8.15 2nufA1 LYS 144 HA 0.05 0.02 0.45 -0.75 4.32 4.09 2nufA1 LYS 144 HB2 0.02 0.12 0.21 -0.04 1.87 2.18 2nufA1 LYS 144 HB3 0.03 0.12 0.21 -0.04 1.79 2.10 2nufA1 LYS 144 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.34 2nufA1 LYS 144 HG3 0.03 -0.02 0.10 -0.04 1.46 1.53 2nufA1 LYS 144 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2nufA1 LYS 144 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 2nufA1 LYS 144 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 2nufA1 LYS 144 HE3 0.01 0.09 -0.00 -0.04 2.99 3.04 2nufA1 GLU 145 H 0.03 0.37 -0.31 -0.55 8.60 8.15 2nufA1 GLU 145 HA 0.03 0.16 0.78 -0.75 4.29 4.50 2nufA1 GLU 145 HB2 0.00 -0.08 0.14 -0.04 2.09 2.11 2nufA1 GLU 145 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 2nufA1 GLU 145 HG2 0.02 0.16 0.03 -0.04 2.34 2.52 2nufA1 GLU 145 HG3 -0.02 -0.00 -0.16 -0.04 2.34 2.12 2nufA1 GLY 146 H 0.05 0.35 -0.51 -0.55 8.43 7.78 2nufA1 GLY 146 HA2 -0.10 -0.04 0.41 -0.51 4.01 3.76 2nufA1 GLY 146 HA3 -0.04 -0.02 0.33 -0.51 4.01 3.77 2nufA1 ARG 147 H -0.19 0.15 0.13 -0.55 8.46 8.00 2nufA1 ARG 147 HA -0.01 0.05 0.61 -0.75 4.34 4.24 2nufA1 ARG 147 HB2 -0.01 0.19 -0.13 -0.04 1.90 1.91 2nufA1 ARG 147 HB3 -0.08 -0.03 -0.03 -0.04 1.80 1.63 2nufA1 ARG 147 HG2 -0.06 0.02 -0.47 -0.04 1.67 1.13 2nufA1 ARG 147 HG3 -0.00 -0.03 -0.00 -0.04 1.67 1.60 2nufA1 ARG 147 HD2 -0.05 -0.04 -0.07 -0.04 3.22 3.02 2nufA1 ARG 147 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 2nufA1 VAL 148 H -0.09 0.15 0.11 -0.55 8.24 7.87 2nufA1 VAL 148 HA -0.18 0.02 0.48 -0.75 4.13 3.69 2nufA1 VAL 148 HB -0.03 0.00 0.17 -0.04 2.12 2.22 2nufA1 VAL 148 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.73 2nufA1 VAL 148 HG23 -0.17 0.02 0.10 -0.04 0.95 0.86 2nufA1 LYS 149 H -0.12 0.15 0.12 -0.55 8.42 8.01 2nufA1 LYS 149 HA -0.09 0.21 0.90 -0.75 4.32 4.59 2nufA1 LYS 149 HB2 -0.12 -0.07 0.20 -0.04 1.87 1.84 2nufA1 LYS 149 HB3 -0.11 0.01 0.05 -0.04 1.79 1.70 2nufA1 LYS 149 HG2 -0.10 0.04 -0.18 -0.04 1.46 1.18 2nufA1 LYS 149 HG3 -0.15 0.25 -0.03 -0.04 1.46 1.49 2nufA1 LYS 149 HD2 -0.14 -0.08 0.03 -0.04 1.69 1.46 2nufA1 LYS 149 HD3 -0.11 -0.03 -0.01 -0.04 1.68 1.50 2nufA1 LYS 149 HE2 -0.16 -0.04 0.00 -0.04 2.99 2.75 2nufA1 LYS 149 HE3 -0.14 0.05 -0.01 -0.04 2.99 2.85 2nufA1 LYS 150 H -0.08 0.22 -0.06 -0.55 8.42 7.95 2nufA1 LYS 150 HA -0.08 -0.01 0.42 -0.75 4.32 3.90 2nufA1 LYS 150 HB2 -0.06 0.04 0.06 -0.04 1.87 1.87 2nufA1 LYS 150 HB3 -0.06 -0.01 -0.04 -0.04 1.79 1.65 2nufA1 LYS 150 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.34 2nufA1 LYS 150 HG3 -0.05 0.02 -0.05 -0.04 1.46 1.34 2nufA1 LYS 150 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.64 2nufA1 LYS 150 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.52 2nufA1 LYS 150 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2nufA1 LYS 150 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 2nufA1 ASP 151 H -0.08 0.06 0.19 -0.55 8.40 8.02 2nufA1 ASP 151 HA -0.28 0.24 0.63 -0.75 4.63 4.46 2nufA1 ASP 151 HB2 -0.07 -0.05 0.14 -0.04 2.71 2.68 2nufA1 ASP 151 HB3 -0.09 0.13 0.12 -0.04 2.70 2.83 2nufA1 TYR 152 H -0.28 0.19 0.15 -0.55 8.29 7.81 2nufA1 TYR 152 HA 0.00 0.13 0.32 -0.75 4.56 4.26 2nufA1 TYR 152 HB2 -0.00 -0.06 0.16 -0.04 3.06 3.12 2nufA1 TYR 152 HB3 0.02 0.04 -0.11 -0.04 2.98 2.89 2nufA1 TYR 152 HD2 -0.00 -0.03 0.03 -0.04 7.15 7.11 2nufA1 TYR 152 HE2 -0.01 0.04 0.02 -0.04 6.85 6.86 2nufA1 LYS 153 H 0.10 0.08 -0.09 -0.55 8.42 7.95 2nufA1 LYS 153 HA 0.15 0.11 0.38 -0.75 4.32 4.21 2nufA1 LYS 153 HB2 0.00 -0.07 0.06 -0.04 1.87 1.81 2nufA1 LYS 153 HB3 0.03 0.07 -0.08 -0.04 1.79 1.77 2nufA1 LYS 153 HG2 -0.07 0.07 -0.05 -0.04 1.46 1.37 2nufA1 LYS 153 HG3 -0.03 0.04 -0.07 -0.04 1.46 1.36 2nufA1 LYS 153 HD2 -0.44 -0.01 -0.22 -0.04 1.69 0.97 2nufA1 LYS 153 HD3 -0.12 -0.05 -0.09 -0.04 1.68 1.37 2nufA1 LYS 153 HE2 -0.17 -0.05 -0.05 -0.04 2.99 2.68 2nufA1 LYS 153 HE3 -0.10 0.02 -0.06 -0.04 2.99 2.80 2nufA1 THR 154 H 0.02 0.07 -0.33 -0.55 8.28 7.49 2nufA1 THR 154 HA 0.03 0.07 0.37 -0.75 4.39 4.11 2nufA1 THR 154 HB -0.02 0.09 0.11 -0.04 4.32 4.46 2nufA1 THR 154 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 2nufA1 ILE 155 H 0.01 0.52 -0.08 -0.55 8.25 8.16 2nufA1 ILE 155 HA 0.01 0.04 0.32 -0.75 4.18 3.80 2nufA1 ILE 155 HB 0.07 0.01 0.07 -0.04 1.89 2.00 2nufA1 ILE 155 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.32 2nufA1 ILE 155 HG13 -0.04 0.13 -0.19 -0.04 1.21 1.07 2nufA1 ILE 155 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 2nufA1 ILE 155 HD13 -0.09 0.03 -0.20 -0.04 0.88 0.58 2nufA1 LEU 156 H 0.09 0.69 -0.09 -0.55 8.37 8.52 2nufA1 LEU 156 HA 0.05 0.03 0.42 -0.75 4.35 4.10 2nufA1 LEU 156 HB2 0.10 0.02 0.07 -0.04 1.64 1.79 2nufA1 LEU 156 HB3 0.13 0.06 0.14 -0.04 1.64 1.92 2nufA1 LEU 156 HG 0.08 0.01 -0.31 -0.04 1.64 1.38 2nufA1 LEU 156 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.88 2nufA1 LEU 156 HD23 0.11 0.00 -0.05 -0.04 0.89 0.92 2nufA1 GLN 157 H 0.08 0.62 -0.05 -0.55 8.47 8.57 2nufA1 GLN 157 HA 0.06 0.01 0.46 -0.75 4.36 4.14 2nufA1 GLN 157 HB2 0.09 -0.04 0.14 -0.04 2.15 2.29 2nufA1 GLN 157 HB3 0.07 0.14 0.21 -0.04 2.02 2.39 2nufA1 GLN 157 HG2 0.03 0.05 -0.33 -0.04 2.40 2.12 2nufA1 GLN 157 HG3 0.04 -0.05 -0.04 -0.04 2.39 2.31 2nufA1 GLN 157 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 2nufA1 GLN 157 HE22 0.03 0.02 -0.06 -0.04 7.69 7.63 2nufA1 GLU 158 H 0.03 0.48 -0.43 -0.55 8.60 8.13 2nufA1 GLU 158 HA 0.01 0.03 0.55 -0.75 4.29 4.12 2nufA1 GLU 158 HB2 0.01 0.20 0.16 -0.04 2.09 2.42 2nufA1 GLU 158 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.95 2nufA1 GLU 158 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 2nufA1 GLU 158 HG3 0.01 -0.02 0.01 -0.04 2.34 2.29 2nufA1 ILE 159 H 0.00 0.42 -0.19 -0.55 8.25 7.93 2nufA1 ILE 159 HA -0.07 0.09 0.66 -0.75 4.18 4.10 2nufA1 ILE 159 HB -0.02 0.11 0.25 -0.04 1.89 2.18 2nufA1 ILE 159 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.39 2nufA1 ILE 159 HG13 -0.01 0.28 0.03 -0.04 1.21 1.46 2nufA1 ILE 159 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.62 2nufA1 ILE 159 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 2nufA1 THR 160 H 0.02 0.53 0.09 -0.55 8.28 8.37 2nufA1 THR 160 HA 0.00 0.02 0.46 -0.75 4.39 4.12 2nufA1 THR 160 HB 0.27 0.09 0.07 -0.04 4.32 4.72 2nufA1 THR 160 HG23 0.21 -0.01 -0.01 -0.04 1.22 1.37 2nufA1 GLN 161 H 0.03 0.39 -0.22 -0.55 8.47 8.12 2nufA1 GLN 161 HA 0.06 -0.08 0.46 -0.75 4.36 4.05 2nufA1 GLN 161 HB2 0.02 0.10 0.10 -0.04 2.15 2.33 2nufA1 GLN 161 HB3 0.02 -0.01 -0.07 -0.04 2.02 1.92 2nufA1 GLN 161 HG2 0.04 -0.03 -0.20 -0.04 2.40 2.17 2nufA1 GLN 161 HG3 0.05 0.06 -0.15 -0.04 2.39 2.31 2nufA1 GLN 161 HE21 0.02 -0.08 -0.09 -0.04 6.97 6.78 2nufA1 GLN 161 HE22 0.02 0.05 -0.03 -0.04 7.69 7.69 2nufA1 LYS 162 H -0.04 0.24 -0.39 -0.55 8.42 7.68 2nufA1 LYS 162 HA -0.04 0.06 0.47 -0.75 4.32 4.05 2nufA1 LYS 162 HB2 -0.05 0.04 0.15 -0.04 1.87 1.97 2nufA1 LYS 162 HB3 -0.09 0.08 0.22 -0.04 1.79 1.95 2nufA1 LYS 162 HG2 -0.09 0.03 -0.23 -0.04 1.46 1.12 2nufA1 LYS 162 HG3 -0.05 -0.05 0.03 -0.04 1.46 1.35 2nufA1 LYS 162 HD2 -0.09 0.02 0.02 -0.04 1.69 1.60 2nufA1 LYS 162 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 2nufA1 LYS 162 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.88 2nufA1 LYS 162 HE3 -0.04 0.10 0.05 -0.04 2.99 3.06 2nufA1 ARG 163 H -0.22 0.46 -0.03 -0.55 8.46 8.12 2nufA1 ARG 163 HA -0.27 0.09 0.53 -0.75 4.34 3.94 2nufA1 ARG 163 HB2 -0.57 0.18 0.18 -0.04 1.90 1.64 2nufA1 ARG 163 HB3 -1.47 -0.03 -0.01 -0.04 1.80 0.25 2nufA1 ARG 163 HG2 -0.55 -0.01 0.03 -0.04 1.67 1.10 2nufA1 ARG 163 HG3 -0.34 -0.02 0.02 -0.04 1.67 1.29 2nufA1 ARG 163 HD2 -0.41 -0.00 -0.01 -0.04 3.22 2.75 2nufA1 ARG 163 HD3 -0.95 -0.02 -0.04 -0.04 3.22 2.17 2nufA1 TRP 164 H -0.05 0.44 0.03 -0.55 7.97 7.85 2nufA1 TRP 164 HA 0.01 0.23 0.98 -0.75 4.62 5.08 2nufA1 TRP 164 HB2 0.01 0.04 0.07 -0.04 3.23 3.32 2nufA1 TRP 164 HB3 0.01 -0.05 0.07 -0.04 3.23 3.23 2nufA1 TRP 164 HD1 0.02 0.06 -0.02 -0.04 7.22 7.24 2nufA1 TRP 164 HE1 0.04 -0.00 -0.05 -0.04 10.20 10.15 2nufA1 TRP 164 HE3 0.02 0.03 -0.01 -0.04 7.59 7.59 2nufA1 TRP 164 HZ2 0.13 0.01 -0.04 -0.04 7.44 7.50 2nufA1 TRP 164 HZ3 -0.01 -0.03 -0.07 -0.04 7.13 6.99 2nufA1 TRP 164 HH2 -0.03 0.01 -0.04 -0.04 7.19 7.08 2nufA1 LYS 165 H 0.09 0.13 -0.06 -0.55 8.42 8.02 2nufA1 LYS 165 HA 0.06 0.13 0.47 -0.75 4.32 4.22 2nufA1 LYS 165 HB2 0.09 0.25 0.06 -0.04 1.87 2.23 2nufA1 LYS 165 HB3 0.06 -0.12 0.24 -0.04 1.79 1.92 2nufA1 LYS 165 HG2 0.03 0.10 0.04 -0.04 1.46 1.59 2nufA1 LYS 165 HG3 0.05 0.02 -0.35 -0.04 1.46 1.14 2nufA1 LYS 165 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 2nufA1 LYS 165 HD3 0.03 -0.08 0.01 -0.04 1.68 1.60 2nufA1 LYS 165 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2nufA1 LYS 165 HE3 0.02 0.07 -0.05 -0.04 2.99 2.99 2nufA1 GLU 166 H 0.19 0.34 -0.23 -0.55 8.60 8.35 2nufA1 GLU 166 HA 0.07 0.13 0.78 -0.75 4.29 4.52 2nufA1 GLU 166 HB2 0.15 -0.06 -0.13 -0.04 2.09 2.01 2nufA1 GLU 166 HB3 0.05 -0.00 -0.00 -0.04 1.99 1.99 2nufA1 GLU 166 HG2 0.06 0.07 -0.15 -0.04 2.34 2.27 2nufA1 GLU 166 HG3 0.14 0.26 -0.52 -0.04 2.34 2.17 2nufA1 ARG 167 H 0.04 0.15 0.12 -0.55 8.46 8.21 2nufA1 ARG 167 HA 0.06 0.16 0.85 -0.75 4.34 4.66 2nufA1 ARG 167 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 2nufA1 ARG 167 HB3 0.03 0.08 0.07 -0.04 1.80 1.95 2nufA1 ARG 167 HG2 0.05 0.04 -0.02 -0.04 1.67 1.69 2nufA1 ARG 167 HG3 0.04 -0.04 -0.14 -0.04 1.67 1.49 2nufA1 ARG 167 HD2 0.04 0.00 0.00 -0.04 3.22 3.23 2nufA1 ARG 167 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2nufA1 PRO 168 HA -0.08 0.24 0.66 -0.51 4.44 4.74 2nufA1 PRO 168 HB2 -0.35 -0.01 -0.01 -0.04 2.28 1.87 2nufA1 PRO 168 HB3 -0.05 -0.00 -0.00 -0.04 2.02 1.92 2nufA1 PRO 168 HG2 -0.16 -0.01 -0.04 -0.04 2.03 1.78 2nufA1 PRO 168 HG3 0.02 -0.02 -0.03 -0.04 2.03 1.95 2nufA1 PRO 168 HD2 0.04 0.04 0.23 -0.04 3.68 3.95 2nufA1 PRO 168 HD3 0.05 0.15 0.16 -0.04 3.65 3.96 2nufA1 GLU 169 H -0.21 0.56 0.41 -0.55 8.60 8.81 2nufA1 GLU 169 HA -0.16 0.15 0.96 -0.75 4.29 4.49 2nufA1 GLU 169 HB2 -0.08 -0.02 0.08 -0.04 2.09 2.03 2nufA1 GLU 169 HB3 -0.05 0.01 0.03 -0.04 1.99 1.94 2nufA1 GLU 169 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.22 2nufA1 GLU 169 HG3 -0.06 0.07 -0.21 -0.04 2.34 2.10 2nufA1 TYR 170 H 0.05 0.19 0.20 -0.55 8.29 8.18 2nufA1 TYR 170 HA 0.01 0.51 1.13 -0.75 4.56 5.46 2nufA1 TYR 170 HB2 0.00 -0.05 0.05 -0.04 3.06 3.02 2nufA1 TYR 170 HB3 0.00 -0.05 -0.01 -0.04 2.98 2.88 2nufA1 TYR 170 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 2nufA1 TYR 170 HE2 0.02 0.02 -0.11 -0.04 6.85 6.75 2nufA1 ARG 171 H 0.11 0.48 0.34 -0.55 8.46 8.85 2nufA1 ARG 171 HA 0.07 0.11 0.80 -0.75 4.34 4.56 2nufA1 ARG 171 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 2nufA1 ARG 171 HB3 0.03 0.02 -0.26 -0.04 1.80 1.54 2nufA1 ARG 171 HG2 0.04 -0.12 -0.02 -0.04 1.67 1.53 2nufA1 ARG 171 HG3 0.03 0.13 -0.31 -0.04 1.67 1.48 2nufA1 ARG 171 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 2nufA1 ARG 171 HD3 0.01 0.01 -0.13 -0.04 3.22 3.07 2nufA1 LEU 172 H 0.05 0.16 0.14 -0.55 8.37 8.18 2nufA1 LEU 172 HA 0.08 0.04 0.69 -0.75 4.35 4.40 2nufA1 LEU 172 HB2 0.07 -0.04 0.11 -0.04 1.64 1.74 2nufA1 LEU 172 HB3 0.06 0.05 0.12 -0.04 1.64 1.82 2nufA1 LEU 172 HG 0.11 0.02 -0.16 -0.04 1.64 1.57 2nufA1 LEU 172 HD13 0.25 0.00 -0.00 -0.04 0.93 1.14 2nufA1 LEU 172 HD23 0.13 0.00 -0.06 -0.04 0.89 0.91 2nufA1 ILE 173 H 0.07 0.60 0.51 -0.55 8.25 8.87 2nufA1 ILE 173 HA 0.03 0.16 0.79 -0.75 4.18 4.40 2nufA1 ILE 173 HB 0.04 0.05 0.04 -0.04 1.89 1.98 2nufA1 ILE 173 HG12 0.04 0.00 -0.12 -0.04 1.49 1.38 2nufA1 ILE 173 HG13 0.03 -0.02 -0.16 -0.04 1.21 1.02 2nufA1 ILE 173 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2nufA1 ILE 173 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 2nufA1 SER 174 H 0.06 0.27 0.33 -0.55 8.46 8.57 2nufA1 SER 174 HA 0.01 0.11 0.43 -0.75 4.49 4.29 2nufA1 SER 174 HB2 -0.02 0.01 0.06 -0.04 3.95 3.97 2nufA1 SER 174 HB3 0.00 0.21 -0.07 -0.04 3.93 4.04 2nufA1 VAL 175 H -0.05 0.30 0.19 -0.55 8.24 8.12 2nufA1 VAL 175 HA -0.25 0.22 1.01 -0.75 4.13 4.36 2nufA1 VAL 175 HB -0.13 0.00 0.08 -0.04 2.12 2.04 2nufA1 VAL 175 HG13 -0.48 0.01 -0.13 -0.04 0.97 0.33 2nufA1 VAL 175 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.71 2nufA1 GLU 176 H -0.26 0.64 0.37 -0.55 8.60 8.80 2nufA1 GLU 176 HA -0.12 0.20 1.03 -0.75 4.29 4.64 2nufA1 GLU 176 HB2 -0.10 -0.01 0.08 -0.04 2.09 2.01 2nufA1 GLU 176 HB3 -0.08 -0.01 0.05 -0.04 1.99 1.91 2nufA1 GLU 176 HG2 -0.06 0.05 -0.06 -0.04 2.34 2.23 2nufA1 GLU 176 HG3 -0.07 -0.05 -0.29 -0.04 2.34 1.89 2nufA1 GLY 177 H -0.10 0.07 0.16 -0.55 8.43 8.02 2nufA1 GLY 177 HA2 -0.10 -0.03 0.38 -0.51 4.01 3.75 2nufA1 GLY 177 HA3 -0.14 0.33 0.70 -0.51 4.01 4.40 2nufA1 PRO 178 HA -0.02 0.07 0.50 -0.51 4.44 4.48 2nufA1 PRO 178 HB2 -0.66 -0.12 -0.01 -0.04 2.28 1.45 2nufA1 PRO 178 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 2nufA1 PRO 178 HG2 -0.16 0.05 0.08 -0.04 2.03 1.96 2nufA1 PRO 178 HG3 -0.04 0.04 0.08 -0.04 2.03 2.06 2nufA1 PRO 178 HD2 -0.19 0.37 0.34 -0.04 3.68 4.16 2nufA1 PRO 178 HD3 -0.11 0.03 0.27 -0.04 3.65 3.80 2nufA1 HIS 179 H 0.36 0.14 0.13 -0.55 8.41 8.50 2nufA1 HIS 179 HA -0.01 0.14 0.30 -0.75 4.63 4.30 2nufA1 HIS 179 HB2 0.12 -0.03 0.09 -0.04 3.26 3.39 2nufA1 HIS 179 HB3 0.06 0.03 0.04 -0.04 3.20 3.28 2nufA1 HIS 179 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 2nufA1 HIS 179 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 2nufA1 HIS 180 H 0.33 0.06 -0.21 -0.55 8.41 8.03 2nufA1 HIS 180 HA 0.06 0.14 0.61 -0.75 4.63 4.69 2nufA1 HIS 180 HB2 0.03 0.02 0.13 -0.04 3.26 3.41 2nufA1 HIS 180 HB3 0.04 -0.01 0.06 -0.04 3.20 3.25 2nufA1 HIS 180 HD2 0.02 0.02 -0.08 -0.04 6.97 6.88 2nufA1 HIS 180 HE1 0.04 0.00 0.02 -0.04 7.75 7.77 2nufA1 LYS 181 H -0.26 0.33 -0.80 -0.55 8.42 7.13 2nufA1 LYS 181 HA -0.09 0.10 0.64 -0.75 4.32 4.23 2nufA1 LYS 181 HB2 -0.35 -0.08 0.12 -0.04 1.87 1.52 2nufA1 LYS 181 HB3 -0.14 0.00 0.10 -0.04 1.79 1.71 2nufA1 LYS 181 HG2 -0.07 0.07 0.02 -0.04 1.46 1.44 2nufA1 LYS 181 HG3 -0.30 -0.08 -0.47 -0.04 1.46 0.57 2nufA1 LYS 181 HD2 -0.14 -0.04 -0.02 -0.04 1.69 1.44 2nufA1 LYS 181 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.58 2nufA1 LYS 181 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2nufA1 LYS 181 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2nufA1 LYS 182 H -0.05 0.11 0.02 -0.55 8.42 7.95 2nufA1 LYS 182 HA -0.22 0.41 0.99 -0.75 4.32 4.75 2nufA1 LYS 182 HB2 -0.10 -0.03 0.08 -0.04 1.87 1.77 2nufA1 LYS 182 HB3 -0.70 -0.09 -0.09 -0.04 1.79 0.87 2nufA1 LYS 182 HG2 -0.31 0.11 -0.22 -0.04 1.46 0.99 2nufA1 LYS 182 HG3 -0.17 0.05 -0.17 -0.04 1.46 1.13 2nufA1 LYS 182 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2nufA1 LYS 182 HD3 -0.39 -0.07 -0.07 -0.04 1.68 1.10 2nufA1 LYS 182 HE2 -0.30 0.04 -0.13 -0.04 2.99 2.56 2nufA1 LYS 182 HE3 -0.22 -0.06 -0.06 -0.04 2.99 2.61 2nufA1 LYS 183 H -0.27 0.67 0.35 -0.55 8.42 8.61 2nufA1 LYS 183 HA -0.01 0.16 0.85 -0.75 4.32 4.57 2nufA1 LYS 183 HB2 -0.06 0.04 -0.11 -0.04 1.87 1.70 2nufA1 LYS 183 HB3 -0.10 -0.08 0.09 -0.04 1.79 1.66 2nufA1 LYS 183 HG2 -0.01 0.01 -0.27 -0.04 1.46 1.16 2nufA1 LYS 183 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.36 2nufA1 LYS 183 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 2nufA1 LYS 183 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.49 2nufA1 LYS 183 HE2 -0.00 -0.00 -0.11 -0.04 2.99 2.84 2nufA1 LYS 183 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 2nufA1 PHE 184 H 0.22 0.62 0.31 -0.55 8.34 8.94 2nufA1 PHE 184 HA -0.01 0.30 1.13 -0.75 4.62 5.28 2nufA1 PHE 184 HB2 -0.01 -0.01 -0.10 -0.04 3.15 2.99 2nufA1 PHE 184 HB3 -0.01 -0.00 -0.09 -0.04 3.06 2.93 2nufA1 PHE 184 HD2 -0.01 0.09 -0.29 -0.04 7.28 7.04 2nufA1 PHE 184 HE2 -0.01 0.14 -0.07 -0.04 7.38 7.40 2nufA1 PHE 184 HZ -0.01 0.05 -0.03 -0.04 7.32 7.30 2nufA1 ILE 185 H 0.14 0.52 0.34 -0.55 8.25 8.70 2nufA1 ILE 185 HA 0.07 0.32 1.14 -0.75 4.18 4.96 2nufA1 ILE 185 HB 0.04 -0.06 0.15 -0.04 1.89 1.98 2nufA1 ILE 185 HG12 0.03 0.03 -0.08 -0.04 1.49 1.43 2nufA1 ILE 185 HG13 0.03 -0.07 -0.54 -0.04 1.21 0.58 2nufA1 ILE 185 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 2nufA1 ILE 185 HD13 0.00 0.00 -0.13 -0.04 0.88 0.72 2nufA1 VAL 186 H 0.06 0.86 0.40 -0.55 8.24 9.01 2nufA1 VAL 186 HA 0.07 0.17 1.12 -0.75 4.13 4.74 2nufA1 VAL 186 HB 0.04 0.02 -0.23 -0.04 2.12 1.91 2nufA1 VAL 186 HG13 0.11 -0.01 -0.22 -0.04 0.97 0.81 2nufA1 VAL 186 HG23 0.02 -0.02 -0.21 -0.04 0.95 0.70 2nufA1 GLU 187 H 0.08 0.59 0.38 -0.55 8.60 9.11 2nufA1 GLU 187 HA 0.06 0.34 1.20 -0.75 4.29 5.14 2nufA1 GLU 187 HB2 0.04 -0.04 -0.04 -0.04 2.09 2.01 2nufA1 GLU 187 HB3 0.04 -0.04 0.12 -0.04 1.99 2.07 2nufA1 GLU 187 HG2 0.02 0.02 -0.29 -0.04 2.34 2.04 2nufA1 GLU 187 HG3 0.03 0.08 0.02 -0.04 2.34 2.42 2nufA1 ALA 188 H 0.06 0.65 0.37 -0.55 8.40 8.93 2nufA1 ALA 188 HA -0.09 0.28 1.00 -0.75 4.34 4.77 2nufA1 ALA 188 HB3 0.10 -0.02 -0.09 -0.04 1.41 1.36 2nufA1 LYS 189 H -0.18 0.44 0.34 -0.55 8.42 8.46 2nufA1 LYS 189 HA 0.00 0.33 0.80 -0.75 4.32 4.70 2nufA1 LYS 189 HB2 -0.03 0.07 -0.03 -0.04 1.87 1.83 2nufA1 LYS 189 HB3 -0.02 0.01 -0.09 -0.04 1.79 1.66 2nufA1 LYS 189 HG2 -0.08 -0.10 0.06 -0.04 1.46 1.30 2nufA1 LYS 189 HG3 -0.04 0.01 -0.11 -0.04 1.46 1.27 2nufA1 LYS 189 HD2 -0.02 -0.01 -0.26 -0.04 1.69 1.36 2nufA1 LYS 189 HD3 -0.04 -0.09 -0.53 -0.04 1.68 0.98 2nufA1 LYS 189 HE2 0.00 -0.06 -0.31 -0.04 2.99 2.57 2nufA1 LYS 189 HE3 -0.06 -0.04 -0.65 -0.04 2.99 2.20 2nufA1 ILE 190 H 0.04 0.64 0.10 -0.55 8.25 8.47 2nufA1 ILE 190 HA -0.04 0.08 0.53 -0.75 4.18 4.00 2nufA1 ILE 190 HB 0.05 0.01 -0.12 -0.04 1.89 1.78 2nufA1 ILE 190 HG12 0.39 -0.01 -0.10 -0.04 1.49 1.74 2nufA1 ILE 190 HG13 -0.04 -0.00 -0.22 -0.04 1.21 0.91 2nufA1 ILE 190 HG23 0.20 -0.01 -0.03 -0.04 0.93 1.05 2nufA1 ILE 190 HD13 0.09 -0.00 -0.32 -0.04 0.88 0.61 2nufA1 LYS 191 H -0.14 0.17 0.07 -0.55 8.42 7.96 2nufA1 LYS 191 HA -0.26 0.06 0.33 -0.75 4.32 3.71 2nufA1 LYS 191 HB2 -0.21 0.29 0.36 -0.04 1.87 2.26 2nufA1 LYS 191 HB3 -0.41 -0.06 0.25 -0.04 1.79 1.54 2nufA1 LYS 191 HG2 -0.95 -0.05 -0.26 -0.04 1.46 0.16 2nufA1 LYS 191 HG3 -1.51 0.05 -0.04 -0.04 1.46 -0.08 2nufA1 LYS 191 HD2 -0.53 0.01 0.02 -0.04 1.69 1.15 2nufA1 LYS 191 HD3 -0.41 -0.03 0.05 -0.04 1.68 1.25 2nufA1 LYS 191 HE2 -0.72 -0.01 -0.04 -0.04 2.99 2.18 2nufA1 LYS 191 HE3 -1.65 0.03 -0.02 -0.04 2.99 1.31 2nufA1 GLU 192 H -0.39 0.16 0.20 -0.55 8.60 8.03 2nufA1 GLU 192 HA -0.15 0.22 0.82 -0.75 4.29 4.42 2nufA1 GLU 192 HB2 -0.38 0.02 0.06 -0.04 2.09 1.75 2nufA1 GLU 192 HB3 -0.19 0.01 0.15 -0.04 1.99 1.92 2nufA1 GLU 192 HG2 -0.17 0.02 -0.00 -0.04 2.34 2.14 2nufA1 GLU 192 HG3 -0.18 0.03 -0.16 -0.04 2.34 1.99 2nufA1 TYR 193 H -0.05 0.41 -0.11 -0.55 8.29 7.98 2nufA1 TYR 193 HA -0.01 0.13 0.77 -0.75 4.56 4.69 2nufA1 TYR 193 HB2 0.00 0.04 0.15 -0.04 3.06 3.21 2nufA1 TYR 193 HB3 0.02 0.01 -0.00 -0.04 2.98 2.97 2nufA1 TYR 193 HD2 -0.03 0.12 0.06 -0.04 7.15 7.26 2nufA1 TYR 193 HE2 0.06 0.00 -0.00 -0.04 6.85 6.87 2nufA1 ARG 194 H 0.09 0.28 0.21 -0.55 8.46 8.49 2nufA1 ARG 194 HA 0.04 0.35 0.93 -0.75 4.34 4.91 2nufA1 ARG 194 HB2 0.01 -0.04 -0.02 -0.04 1.90 1.82 2nufA1 ARG 194 HB3 0.01 -0.00 0.03 -0.04 1.80 1.81 2nufA1 ARG 194 HG2 -0.00 0.08 -0.08 -0.04 1.67 1.62 2nufA1 ARG 194 HG3 -0.02 -0.02 -0.60 -0.04 1.67 0.99 2nufA1 ARG 194 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.03 2nufA1 ARG 194 HD3 -0.01 -0.02 -0.12 -0.04 3.22 3.04 2nufA1 THR 195 H 0.04 0.56 0.39 -0.55 8.28 8.72 2nufA1 THR 195 HA 0.03 0.12 0.77 -0.75 4.39 4.55 2nufA1 THR 195 HB 0.02 0.02 0.10 -0.04 4.32 4.42 2nufA1 THR 195 HG23 0.04 -0.01 -0.33 -0.04 1.22 0.88 2nufA1 LEU 196 H 0.02 0.14 0.22 -0.55 8.37 8.20 2nufA1 LEU 196 HA 0.04 0.39 1.22 -0.75 4.35 5.25 2nufA1 LEU 196 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 2nufA1 LEU 196 HB3 0.03 -0.03 0.12 -0.04 1.64 1.72 2nufA1 LEU 196 HG 0.02 -0.04 -0.13 -0.04 1.64 1.44 2nufA1 LEU 196 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 2nufA1 LEU 196 HD23 0.03 0.03 -0.14 -0.04 0.89 0.77 2nufA1 GLY 197 H 0.04 0.45 0.40 -0.55 8.43 8.76 2nufA1 GLY 197 HA2 0.01 0.09 0.58 -0.51 4.01 4.17 2nufA1 GLY 197 HA3 0.02 0.05 0.37 -0.51 4.01 3.94 2nufA1 GLU 198 H 0.02 0.24 0.26 -0.55 8.60 8.58 2nufA1 GLU 198 HA 0.06 0.37 1.10 -0.75 4.29 5.07 2nufA1 GLU 198 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 2nufA1 GLU 198 HB3 0.03 0.05 0.11 -0.04 1.99 2.13 2nufA1 GLU 198 HG2 0.02 -0.11 -0.06 -0.04 2.34 2.15 2nufA1 GLU 198 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 2nufA1 GLY 199 H 0.11 0.50 0.41 -0.55 8.43 8.90 2nufA1 GLY 199 HA2 0.04 0.14 0.46 -0.51 4.01 4.15 2nufA1 GLY 199 HA3 0.04 -0.04 0.33 -0.51 4.01 3.83 2nufA1 LYS 200 H 0.06 0.15 0.18 -0.55 8.42 8.25 2nufA1 LYS 200 HA 0.13 0.39 0.63 -0.75 4.32 4.71 2nufA1 LYS 200 HB2 0.07 0.08 0.22 -0.04 1.87 2.19 2nufA1 LYS 200 HB3 0.05 0.03 0.16 -0.04 1.79 1.99 2nufA1 LYS 200 HG2 0.04 -0.03 0.12 -0.04 1.46 1.54 2nufA1 LYS 200 HG3 0.05 -0.07 -0.08 -0.04 1.46 1.31 2nufA1 LYS 200 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 2nufA1 LYS 200 HD3 0.03 0.04 0.05 -0.04 1.68 1.77 2nufA1 LYS 200 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 2nufA1 LYS 200 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 2nufA1 SER 201 H 0.07 0.07 -0.37 -0.55 8.46 7.68 2nufA1 SER 201 HA -0.21 0.26 0.56 -0.75 4.49 4.35 2nufA1 SER 201 HB2 -0.17 -0.01 0.12 -0.04 3.95 3.85 2nufA1 SER 201 HB3 -0.01 0.22 -0.17 -0.04 3.93 3.92 2nufA1 LYS 202 H -0.86 0.25 0.10 -0.55 8.42 7.36 2nufA1 LYS 202 HA -0.44 0.12 0.34 -0.75 4.32 3.58 2nufA1 LYS 202 HB2 -0.31 -0.05 0.13 -0.04 1.87 1.60 2nufA1 LYS 202 HB3 -0.22 0.06 -0.04 -0.04 1.79 1.55 2nufA1 LYS 202 HG2 -0.42 0.03 0.00 -0.04 1.46 1.03 2nufA1 LYS 202 HG3 -0.68 0.01 0.06 -0.04 1.46 0.81 2nufA1 LYS 202 HD2 -0.13 0.00 0.00 -0.04 1.69 1.52 2nufA1 LYS 202 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.54 2nufA1 LYS 202 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 2nufA1 LYS 202 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2nufA1 LYS 203 H -0.21 0.14 -0.09 -0.55 8.42 7.70 2nufA1 LYS 203 HA -0.16 0.10 0.27 -0.75 4.32 3.79 2nufA1 LYS 203 HB2 -0.11 0.05 0.08 -0.04 1.87 1.85 2nufA1 LYS 203 HB3 -0.09 -0.04 0.02 -0.04 1.79 1.65 2nufA1 LYS 203 HG2 -0.06 0.00 -0.16 -0.04 1.46 1.20 2nufA1 LYS 203 HG3 -0.10 0.00 -0.01 -0.04 1.46 1.32 2nufA1 LYS 203 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.61 2nufA1 LYS 203 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.60 2nufA1 LYS 203 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.96 2nufA1 LYS 203 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.84 2nufA1 GLU 204 H -0.08 0.07 -0.27 -0.55 8.60 7.77 2nufA1 GLU 204 HA -0.02 0.07 0.40 -0.75 4.29 3.99 2nufA1 GLU 204 HB2 -0.01 0.04 0.08 -0.04 2.09 2.15 2nufA1 GLU 204 HB3 -0.01 -0.12 0.06 -0.04 1.99 1.88 2nufA1 GLU 204 HG2 0.01 0.09 -0.08 -0.04 2.34 2.32 2nufA1 GLU 204 HG3 0.01 0.04 0.07 -0.04 2.34 2.43 2nufA1 ALA 205 H -0.06 0.51 -0.32 -0.55 8.40 7.97 2nufA1 ALA 205 HA 0.01 0.02 -0.04 -0.75 4.34 3.57 2nufA1 ALA 205 HB3 0.01 0.05 -0.06 -0.04 1.41 1.37 2nufA1 GLU 206 H -0.12 0.83 -0.09 -0.55 8.60 8.68 2nufA1 GLU 206 HA -0.08 0.03 0.30 -0.75 4.29 3.79 2nufA1 GLU 206 HB2 -0.28 0.05 0.04 -0.04 2.09 1.86 2nufA1 GLU 206 HB3 -0.76 -0.02 -0.06 -0.04 1.99 1.11 2nufA1 GLU 206 HG2 -0.18 -0.01 -0.11 -0.04 2.34 2.00 2nufA1 GLU 206 HG3 -0.16 0.15 -0.12 -0.04 2.34 2.17 2nufA1 GLN 207 H -0.07 0.53 -0.28 -0.55 8.47 8.11 2nufA1 GLN 207 HA 0.03 -0.08 0.40 -0.75 4.36 3.95 2nufA1 GLN 207 HB2 0.02 0.23 0.24 -0.04 2.15 2.60 2nufA1 GLN 207 HB3 0.15 -0.06 0.01 -0.04 2.02 2.09 2nufA1 GLN 207 HG2 -0.04 0.19 0.04 -0.04 2.40 2.55 2nufA1 GLN 207 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 2nufA1 GLN 207 HE21 -0.01 -0.11 -0.01 -0.04 6.97 6.80 2nufA1 GLN 207 HE22 -0.04 0.10 -0.02 -0.04 7.69 7.69 2nufA1 ARG 208 H -0.01 0.54 0.02 -0.55 8.46 8.45 2nufA1 ARG 208 HA -0.12 0.01 0.50 -0.75 4.34 3.97 2nufA1 ARG 208 HB2 -0.01 0.09 0.23 -0.04 1.90 2.16 2nufA1 ARG 208 HB3 -0.03 0.01 0.11 -0.04 1.80 1.85 2nufA1 ARG 208 HG2 -0.01 0.10 0.15 -0.04 1.67 1.87 2nufA1 ARG 208 HG3 -0.03 -0.01 0.12 -0.04 1.67 1.70 2nufA1 ARG 208 HD2 0.01 -0.10 0.03 -0.04 3.22 3.12 2nufA1 ARG 208 HD3 0.01 0.23 0.13 -0.04 3.22 3.54 2nufA1 ALA 209 H 0.00 0.51 -0.26 -0.55 8.40 8.11 2nufA1 ALA 209 HA 0.02 0.27 0.11 -0.75 4.34 3.99 2nufA1 ALA 209 HB3 0.09 0.03 -0.14 -0.04 1.41 1.35 2nufA1 ALA 210 H 0.06 0.47 -0.30 -0.55 8.40 8.08 2nufA1 ALA 210 HA 0.13 0.03 0.38 -0.75 4.34 4.12 2nufA1 ALA 210 HB3 0.18 0.01 -0.03 -0.04 1.41 1.52 2nufA1 GLU 211 H -0.17 0.68 -0.01 -0.55 8.60 8.55 2nufA1 GLU 211 HA -0.35 -0.02 0.46 -0.75 4.29 3.63 2nufA1 GLU 211 HB2 -1.85 -0.08 0.15 -0.04 2.09 0.26 2nufA1 GLU 211 HB3 -0.47 0.13 0.25 -0.04 1.99 1.86 2nufA1 GLU 211 HG2 -0.31 0.04 -0.27 -0.04 2.34 1.75 2nufA1 GLU 211 HG3 -0.67 -0.03 0.03 -0.04 2.34 1.63 2nufA1 GLU 212 H -0.11 0.58 -0.16 -0.55 8.60 8.36 2nufA1 GLU 212 HA -0.07 0.01 0.44 -0.75 4.29 3.93 2nufA1 GLU 212 HB2 -0.02 0.15 0.10 -0.04 2.09 2.28 2nufA1 GLU 212 HB3 -0.02 -0.05 0.10 -0.04 1.99 1.98 2nufA1 GLU 212 HG2 -0.08 0.32 0.18 -0.04 2.34 2.71 2nufA1 GLU 212 HG3 -0.03 0.01 0.08 -0.04 2.34 2.36 2nufA1 LEU 213 H -0.01 0.35 -0.32 -0.55 8.37 7.85 2nufA1 LEU 213 HA 0.01 0.04 0.40 -0.75 4.35 4.04 2nufA1 LEU 213 HB2 0.04 0.11 0.04 -0.04 1.64 1.78 2nufA1 LEU 213 HB3 0.04 0.07 0.07 -0.04 1.64 1.78 2nufA1 LEU 213 HG 0.03 -0.01 -0.17 -0.04 1.64 1.45 2nufA1 LEU 213 HD13 0.06 0.00 -0.20 -0.04 0.93 0.74 2nufA1 LEU 213 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.61 2nufA1 ILE 214 H -0.00 0.54 -0.14 -0.55 8.25 8.10 2nufA1 ILE 214 HA -0.01 0.01 0.39 -0.75 4.18 3.81 2nufA1 ILE 214 HB 0.01 0.18 0.18 -0.04 1.89 2.23 2nufA1 ILE 214 HG12 0.05 -0.06 0.02 -0.04 1.49 1.46 2nufA1 ILE 214 HG13 0.06 0.33 0.12 -0.04 1.21 1.68 2nufA1 ILE 214 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 2nufA1 ILE 214 HD13 0.20 -0.02 -0.00 -0.04 0.88 1.01 2nufA1 LYS 215 H -0.03 0.42 -0.16 -0.55 8.42 8.10 2nufA1 LYS 215 HA -0.01 0.02 0.35 -0.75 4.32 3.92 2nufA1 LYS 215 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 2nufA1 LYS 215 HB3 -0.03 0.13 0.17 -0.04 1.79 2.02 2nufA1 LYS 215 HG2 -0.01 0.03 -0.24 -0.04 1.46 1.20 2nufA1 LYS 215 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2nufA1 LYS 215 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 2nufA1 LYS 215 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 2nufA1 LYS 215 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 2nufA1 LYS 215 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2nufA1 LEU 216 H -0.02 0.59 -0.15 -0.55 8.37 8.23 2nufA1 LEU 216 HA 0.00 -0.01 0.41 -0.75 4.35 4.00 2nufA1 LEU 216 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 2nufA1 LEU 216 HB3 -0.02 0.08 0.20 -0.04 1.64 1.86 2nufA1 LEU 216 HG -0.02 0.01 -0.31 -0.04 1.64 1.28 2nufA1 LEU 216 HD13 0.10 -0.01 0.06 -0.04 0.93 1.03 2nufA1 LEU 216 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 2nufA1 LEU 217 H -0.09 0.64 -0.16 -0.55 8.37 8.22 2nufA1 LEU 217 HA -0.27 -0.02 0.47 -0.75 4.35 3.78 2nufA1 LEU 217 HB2 -0.09 0.06 0.22 -0.04 1.64 1.78 2nufA1 LEU 217 HB3 -0.14 -0.02 -0.04 -0.04 1.64 1.40 2nufA1 LEU 217 HG -0.17 0.11 0.04 -0.04 1.64 1.57 2nufA1 LEU 217 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 2nufA1 LEU 217 HD23 -0.66 -0.02 -0.02 -0.04 0.89 0.15 2nufA1 GLU 218 H -0.06 0.63 0.11 -0.55 8.60 8.74 2nufA1 GLU 218 HA -0.05 -0.00 0.31 -0.75 4.29 3.80 2nufA1 GLU 218 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 2nufA1 GLU 218 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.91 2nufA1 GLU 218 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.27 2nufA1 GLU 218 HG3 -0.04 0.04 0.08 -0.04 2.34 2.38 2nufA1 GLU 219 H -0.03 0.21 -0.77 -0.55 8.60 7.47 2nufA1 GLU 219 HA -0.00 -0.01 0.58 -0.75 4.29 4.10 2nufA1 GLU 219 HB2 -0.00 -0.08 0.07 -0.04 2.09 2.04 2nufA1 GLU 219 HB3 -0.00 0.11 0.18 -0.04 1.99 2.24 2nufA1 GLU 219 HG2 0.02 0.02 -0.37 -0.04 2.34 1.96 2nufA1 GLU 219 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.22 2nufA1 SER 220 H -0.00 0.54 0.07 -0.55 8.46 8.52 2nufA1 SER 220 HA 0.05 0.03 0.37 -0.75 4.49 4.19 2nufA1 SER 220 HB2 0.17 -0.09 0.10 -0.04 3.95 4.08 2nufA1 SER 220 HB3 0.10 -0.04 0.12 -0.04 3.93 4.07