============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 2 0.900 -16.898 -3.250 -2.741 -99.200 -91.000 PHE 10 1.000 -2.455 0.778 16.645 -99.200 -91.000 PHE 16 1.000 8.538 0.246 11.514 -99.200 -91.000 HIS 17 0.900 0.939 -0.605 16.080 -99.200 -91.000 TYR 19 0.840 -1.125 -1.593 10.283 -99.200 -91.000 PHE 21 1.000 -4.666 -7.741 1.414 -99.200 -91.000 TRP 23 1.040 -8.241 -12.211 -2.635 -99.200 -91.000 TRP6 23 1.020 -6.668 -11.987 -4.380 -99.200 -91.000 TYR 27 0.840 -12.531 -15.833 4.254 -99.200 -91.000 TRP 30 1.040 -8.681 -5.455 4.914 -99.200 -91.000 TRP6 30 1.020 -10.715 -5.829 3.768 -99.200 -91.000 TYR 31 0.840 -7.073 -11.548 10.462 -99.200 -91.000 HIS 38 0.900 -14.733 -4.667 6.853 -99.200 -91.000 TRP 56 1.040 -1.031 8.049 -3.272 -99.200 -91.000 TRP6 56 1.020 -3.109 9.170 -3.410 -99.200 -91.000 TRP 64 1.040 -10.430 9.460 0.866 -99.200 -91.000 TRP6 64 1.020 -8.977 8.740 -0.851 -99.200 -91.000 TYR 68 0.840 1.429 17.846 0.188 -99.200 -91.000 TYR 75 0.840 12.018 10.827 4.463 -99.200 -91.000 TYR 78 0.840 5.608 0.583 3.248 -99.200 -91.000 TRP 80 1.040 8.331 -7.945 9.120 -99.200 -91.000 TRP6 80 1.020 6.216 -8.977 9.094 -99.200 -91.000 TYR 83 0.840 0.896 -14.884 -1.425 -99.200 -91.000 PHE 92 1.000 6.658 -12.435 -1.486 -99.200 -91.000 PHE 93 1.000 10.381 -12.271 6.271 -99.200 -91.000 PHE 96 1.000 10.203 -4.382 1.945 -99.200 -91.000 TYR 99 0.840 15.822 -2.229 -7.105 -99.200 -91.000 TRP 104 1.040 10.328 -6.697 -4.009 -99.200 -91.000 TRP6 104 1.020 8.101 -6.409 -3.274 -99.200 -91.000 TYR 110 0.840 4.543 5.824 -14.191 -99.200 -91.000 PHE 116 1.000 -2.470 8.010 -7.444 -99.200 -91.000 TRP 120 1.040 4.275 6.876 -9.765 -99.200 -91.000 TRP6 120 1.020 3.371 6.885 -7.575 -99.200 -91.000 PHE 127 1.000 15.525 -1.119 -0.625 -99.200 -91.000 TYR 142 0.840 5.585 27.857 -4.689 -99.200 -91.000 PHE 145 1.000 4.372 19.405 -3.551 -99.200 -91.000 TYR 150 0.840 10.683 -1.897 -3.878 -99.200 -91.000 TYR 156 0.840 3.641 -12.529 -5.351 -99.200 -91.000 TYR 158 0.840 -8.690 -16.765 -4.562 -99.200 -91.000 TYR 161 0.840 -1.642 -11.092 -0.653 -99.200 -91.000 PHE 177 1.000 0.922 -4.990 1.769 -99.200 -91.000 PHE 178 1.000 -1.710 -0.264 -4.314 -99.200 -91.000 TYR 180 0.840 -3.913 -1.676 -10.382 -99.200 -91.000 HIS 185 0.900 -0.231 -4.402 -14.375 -99.200 -91.000 TRP 189 1.040 -9.092 -1.195 -10.369 -99.200 -91.000 TRP6 189 1.020 -10.414 0.747 -10.218 -99.200 -91.000 PHE 196 1.000 -1.937 2.420 7.839 -99.200 -91.000 PHE 206 1.000 -8.864 -2.513 7.367 -99.200 -91.000 TYR 208 0.840 -14.293 -5.717 -1.405 -99.200 -91.000 TYR 209 0.840 -11.723 0.358 -6.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajoA1 GLY 3 HA2 -0.30 -0.09 0.16 -0.51 4.01 3.26 1ajoA1 GLY 3 HA3 -0.33 -0.02 0.24 -0.51 4.01 3.40 1ajoA1 HIS 4 H -0.49 0.16 0.10 -0.55 8.41 7.62 1ajoA1 HIS 4 HA -0.20 0.24 1.02 -0.75 4.63 4.94 1ajoA1 HIS 4 HB2 -0.56 -0.10 0.21 -0.04 3.26 2.77 1ajoA1 HIS 4 HB3 -0.15 -0.02 0.16 -0.04 3.20 3.14 1ajoA1 HIS 4 HD2 -0.14 -0.05 -0.03 -0.04 6.97 6.71 1ajoA1 HIS 4 HE1 -0.40 -0.10 -0.04 -0.04 7.75 7.16 1ajoA1 GLU 5 H -0.19 0.12 -0.18 -0.55 8.60 7.80 1ajoA1 GLU 5 HA -0.15 0.19 0.53 -0.75 4.29 4.10 1ajoA1 GLU 5 HB2 -0.16 -0.01 0.05 -0.04 2.09 1.93 1ajoA1 GLU 5 HB3 -0.14 -0.01 -0.08 -0.04 1.99 1.72 1ajoA1 GLU 5 HG2 -0.24 -0.01 -0.06 -0.04 2.34 1.99 1ajoA1 GLU 5 HG3 -0.20 -0.01 -0.03 -0.04 2.34 2.06 1ajoA1 LYS 6 H -0.21 0.64 0.40 -0.55 8.42 8.70 1ajoA1 LYS 6 HA -0.20 0.12 0.87 -0.75 4.32 4.36 1ajoA1 LYS 6 HB2 -0.35 0.10 -0.09 -0.04 1.87 1.49 1ajoA1 LYS 6 HB3 -0.48 -0.05 0.20 -0.04 1.79 1.42 1ajoA1 LYS 6 HG2 -1.46 -0.03 -0.01 -0.04 1.46 -0.08 1ajoA1 LYS 6 HG3 -0.46 -0.03 -0.20 -0.04 1.46 0.72 1ajoA1 LYS 6 HD2 -0.20 -0.01 0.09 -0.04 1.69 1.52 1ajoA1 LYS 6 HD3 -0.19 0.04 0.09 -0.04 1.68 1.58 1ajoA1 LYS 6 HE2 -0.05 -0.02 0.04 -0.04 2.99 2.91 1ajoA1 LYS 6 HE3 -0.14 0.02 -0.00 -0.04 2.99 2.83 1ajoA1 VAL 7 H -0.17 0.19 0.15 -0.55 8.24 7.87 1ajoA1 VAL 7 HA -0.29 0.26 1.10 -0.75 4.13 4.45 1ajoA1 VAL 7 HB -0.11 -0.02 0.18 -0.04 2.12 2.13 1ajoA1 VAL 7 HG13 -0.13 -0.00 -0.10 -0.04 0.97 0.69 1ajoA1 VAL 7 HG23 -0.08 -0.01 -0.07 -0.04 0.95 0.75 1ajoA1 ILE 8 H -0.40 0.62 0.36 -0.55 8.25 8.28 1ajoA1 ILE 8 HA -0.14 0.12 0.95 -0.75 4.18 4.35 1ajoA1 ILE 8 HB -0.43 -0.03 0.10 -0.04 1.89 1.49 1ajoA1 ILE 8 HG12 -0.35 -0.02 -0.24 -0.04 1.49 0.84 1ajoA1 ILE 8 HG13 0.11 0.02 -0.11 -0.04 1.21 1.19 1ajoA1 ILE 8 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 1ajoA1 ILE 8 HD13 -0.09 0.05 -0.10 -0.04 0.88 0.69 1ajoA1 SER 9 H -0.08 0.14 0.18 -0.55 8.46 8.15 1ajoA1 SER 9 HA -0.12 0.10 0.62 -0.75 4.49 4.34 1ajoA1 SER 9 HB2 -0.06 0.01 0.15 -0.04 3.95 4.01 1ajoA1 SER 9 HB3 -0.05 0.02 0.20 -0.04 3.93 4.06 1ajoA1 LEU 10 H -0.20 0.68 0.39 -0.55 8.37 8.69 1ajoA1 LEU 10 HA -0.23 0.17 0.79 -0.75 4.35 4.33 1ajoA1 LEU 10 HB2 -0.56 0.15 0.05 -0.04 1.64 1.25 1ajoA1 LEU 10 HB3 -1.57 -0.05 -0.03 -0.04 1.64 -0.05 1ajoA1 LEU 10 HG -0.21 0.00 -0.26 -0.04 1.64 1.13 1ajoA1 LEU 10 HD13 -0.10 -0.00 -0.18 -0.04 0.93 0.60 1ajoA1 LEU 10 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1ajoA1 GLY 11 H -0.14 0.09 0.01 -0.55 8.43 7.85 1ajoA1 GLY 11 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.76 1ajoA1 GLY 11 HA3 0.03 0.11 0.43 -0.51 4.01 4.07 1ajoA1 PHE 12 H -0.39 0.18 -0.31 -0.55 8.34 7.28 1ajoA1 PHE 12 HA 0.01 0.09 0.42 -0.75 4.62 4.38 1ajoA1 PHE 12 HB2 0.03 -0.04 0.02 -0.04 3.15 3.12 1ajoA1 PHE 12 HB3 0.03 0.14 -0.03 -0.04 3.06 3.16 1ajoA1 PHE 12 HD2 -0.09 0.02 -0.46 -0.04 7.28 6.72 1ajoA1 PHE 12 HE2 -0.30 0.02 -0.09 -0.04 7.38 6.97 1ajoA1 PHE 12 HZ -0.29 -0.06 -0.06 -0.04 7.32 6.87 1ajoA1 ASP 13 H 0.19 0.18 0.08 -0.55 8.40 8.31 1ajoA1 ASP 13 HA 0.02 0.17 0.74 -0.75 4.63 4.81 1ajoA1 ASP 13 HB2 0.04 0.01 0.04 -0.04 2.71 2.76 1ajoA1 ASP 13 HB3 0.07 0.01 0.17 -0.04 2.70 2.91 1ajoA1 ALA 14 H 0.01 0.76 0.30 -0.55 8.40 8.93 1ajoA1 ALA 14 HA 0.25 0.05 0.25 -0.75 4.34 4.14 1ajoA1 ALA 14 HB3 -0.09 0.01 0.13 -0.04 1.41 1.42 1ajoA1 SER 15 H -0.05 -0.01 -0.32 -0.55 8.46 7.54 1ajoA1 SER 15 HA -0.18 0.23 0.52 -0.75 4.49 4.31 1ajoA1 SER 15 HB2 -0.09 0.03 0.10 -0.04 3.95 3.94 1ajoA1 SER 15 HB3 -0.11 -0.02 -0.05 -0.04 3.93 3.71 1ajoA1 LYS 16 H 0.02 0.39 -0.30 -0.55 8.42 7.98 1ajoA1 LYS 16 HA -0.02 0.08 0.42 -0.75 4.32 4.05 1ajoA1 LYS 16 HB2 0.06 0.15 0.16 -0.04 1.87 2.20 1ajoA1 LYS 16 HB3 0.02 -0.04 0.13 -0.04 1.79 1.87 1ajoA1 LYS 16 HG2 0.02 -0.08 -0.02 -0.04 1.46 1.34 1ajoA1 LYS 16 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 1ajoA1 LYS 16 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1ajoA1 LYS 16 HD3 -0.01 0.12 -0.11 -0.04 1.68 1.64 1ajoA1 LYS 16 HE2 -0.02 0.05 -0.10 -0.04 2.99 2.88 1ajoA1 LYS 16 HE3 -0.01 -0.08 -0.12 -0.04 2.99 2.74 1ajoA1 GLY 17 H -0.03 0.45 -0.16 -0.55 8.43 8.15 1ajoA1 GLY 17 HA2 -0.04 0.05 0.51 -0.51 4.01 4.02 1ajoA1 GLY 17 HA3 -0.01 0.00 0.07 -0.51 4.01 3.56 1ajoA1 PHE 18 H 0.25 0.08 0.10 -0.55 8.34 8.22 1ajoA1 PHE 18 HA -0.02 0.32 0.69 -0.75 4.62 4.85 1ajoA1 PHE 18 HB2 -0.07 -0.03 0.09 -0.04 3.15 3.09 1ajoA1 PHE 18 HB3 -0.08 -0.02 -0.05 -0.04 3.06 2.87 1ajoA1 PHE 18 HD2 -0.08 -0.05 -0.17 -0.04 7.28 6.94 1ajoA1 PHE 18 HE2 -0.07 -0.02 -0.22 -0.04 7.38 7.03 1ajoA1 PHE 18 HZ -0.06 -0.02 -0.18 -0.04 7.32 7.02 1ajoA1 HIS 19 H 0.14 0.46 0.41 -0.55 8.41 8.87 1ajoA1 HIS 19 HA -0.09 0.13 0.73 -0.75 4.63 4.65 1ajoA1 HIS 19 HB2 -0.05 0.05 0.07 -0.04 3.26 3.30 1ajoA1 HIS 19 HB3 -0.32 -0.06 0.11 -0.04 3.20 2.89 1ajoA1 HIS 19 HD2 -0.04 0.25 -0.32 -0.04 6.97 6.81 1ajoA1 HIS 19 HE1 -1.08 -0.02 -0.08 -0.04 7.75 6.53 1ajoA1 THR 20 H -0.07 0.10 0.21 -0.55 8.28 7.98 1ajoA1 THR 20 HA -0.11 0.35 1.11 -0.75 4.39 4.98 1ajoA1 THR 20 HB 0.06 -0.13 0.19 -0.04 4.32 4.40 1ajoA1 THR 20 HG23 0.12 0.02 -0.09 -0.04 1.22 1.22 1ajoA1 TYR 21 H 0.14 0.76 0.47 -0.55 8.29 9.11 1ajoA1 TYR 21 HA 0.29 0.26 1.04 -0.75 4.56 5.40 1ajoA1 TYR 21 HB2 0.24 -0.02 0.15 -0.04 3.06 3.39 1ajoA1 TYR 21 HB3 0.39 0.01 0.17 -0.04 2.98 3.51 1ajoA1 TYR 21 HD2 0.28 0.05 0.02 -0.04 7.15 7.46 1ajoA1 TYR 21 HE2 0.21 0.09 -0.01 -0.04 6.85 7.10 1ajoA1 ALA 22 H 0.47 0.43 0.37 -0.55 8.40 9.12 1ajoA1 ALA 22 HA 0.18 0.24 0.77 -0.75 4.34 4.77 1ajoA1 ALA 22 HB3 0.22 -0.03 -0.06 -0.04 1.41 1.50 1ajoA1 PHE 23 H -0.05 0.56 0.38 -0.55 8.34 8.67 1ajoA1 PHE 23 HA -0.09 0.26 0.98 -0.75 4.62 5.02 1ajoA1 PHE 23 HB2 -0.77 0.03 -0.04 -0.04 3.15 2.33 1ajoA1 PHE 23 HB3 -0.80 0.01 -0.02 -0.04 3.06 2.22 1ajoA1 PHE 23 HD2 0.16 0.01 -0.25 -0.04 7.28 7.15 1ajoA1 PHE 23 HE2 -0.19 0.03 -0.14 -0.04 7.38 7.04 1ajoA1 PHE 23 HZ -0.39 -0.03 -0.10 -0.04 7.32 6.75 1ajoA1 ASP 24 H 0.19 0.87 0.38 -0.55 8.40 9.30 1ajoA1 ASP 24 HA 0.31 0.16 1.01 -0.75 4.63 5.35 1ajoA1 ASP 24 HB2 0.38 -0.01 0.09 -0.04 2.71 3.13 1ajoA1 ASP 24 HB3 0.37 -0.09 0.20 -0.04 2.70 3.14 1ajoA1 TRP 25 H 0.54 0.84 0.31 -0.55 7.97 9.11 1ajoA1 TRP 25 HA -0.02 0.22 1.07 -0.75 4.62 5.13 1ajoA1 TRP 25 HB2 0.23 -0.03 -0.03 -0.04 3.23 3.36 1ajoA1 TRP 25 HB3 0.42 0.02 0.20 -0.04 3.23 3.83 1ajoA1 TRP 25 HD1 -0.02 0.14 0.00 -0.04 7.22 7.30 1ajoA1 TRP 25 HE1 0.06 0.43 -0.17 -0.04 10.20 10.48 1ajoA1 TRP 25 HE3 0.29 0.05 -0.18 -0.04 7.59 7.72 1ajoA1 TRP 25 HZ2 -0.14 -0.12 -0.61 -0.04 7.44 6.52 1ajoA1 TRP 25 HZ3 0.06 0.13 -0.13 -0.04 7.13 7.15 1ajoA1 TRP 25 HH2 -0.12 0.12 -0.51 -0.04 7.19 6.64 1ajoA1 GLN 26 H -0.06 0.62 0.28 -0.55 8.47 8.77 1ajoA1 GLN 26 HA -0.50 0.10 0.75 -0.75 4.36 3.96 1ajoA1 GLN 26 HB2 -1.29 0.03 0.00 -0.04 2.15 0.85 1ajoA1 GLN 26 HB3 -0.61 -0.02 0.08 -0.04 2.02 1.42 1ajoA1 GLN 26 HG2 -0.14 -0.06 -0.44 -0.04 2.40 1.72 1ajoA1 GLN 26 HG3 -0.22 0.00 -0.11 -0.04 2.39 2.02 1ajoA1 GLN 26 HE21 -0.02 -0.00 -0.10 -0.04 6.97 6.81 1ajoA1 GLN 26 HE22 0.04 -0.05 -0.21 -0.04 7.69 7.44 1ajoA1 PRO 27 HA -0.34 0.16 0.33 -0.51 4.44 4.07 1ajoA1 PRO 27 HB2 -0.27 0.00 0.05 -0.04 2.28 2.02 1ajoA1 PRO 27 HB3 -0.31 0.05 0.09 -0.04 2.02 1.81 1ajoA1 PRO 27 HG2 -0.45 0.03 0.09 -0.04 2.03 1.67 1ajoA1 PRO 27 HG3 -1.15 0.05 0.09 -0.04 2.03 0.99 1ajoA1 PRO 27 HD2 -0.52 0.08 0.20 -0.04 3.68 3.40 1ajoA1 PRO 27 HD3 -1.08 0.12 0.22 -0.04 3.65 2.87 1ajoA1 GLY 28 H -0.29 0.01 -0.19 -0.55 8.43 7.42 1ajoA1 GLY 28 HA2 -0.03 0.23 0.90 -0.51 4.01 4.60 1ajoA1 GLY 28 HA3 -0.02 -0.06 0.31 -0.51 4.01 3.73 1ajoA1 TYR 29 H -0.32 0.33 -0.11 -0.55 8.29 7.64 1ajoA1 TYR 29 HA -0.05 0.27 0.64 -0.75 4.56 4.66 1ajoA1 TYR 29 HB2 -0.05 0.01 0.07 -0.04 3.06 3.04 1ajoA1 TYR 29 HB3 -0.03 0.06 -0.03 -0.04 2.98 2.94 1ajoA1 TYR 29 HD2 -0.03 0.02 -0.37 -0.04 7.15 6.73 1ajoA1 TYR 29 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.71 1ajoA1 ILE 30 H 0.02 0.58 0.35 -0.55 8.25 8.65 1ajoA1 ILE 30 HA -0.06 0.32 1.02 -0.75 4.18 4.70 1ajoA1 ILE 30 HB -0.64 -0.07 0.10 -0.04 1.89 1.24 1ajoA1 ILE 30 HG12 -0.35 -0.00 0.04 -0.04 1.49 1.14 1ajoA1 ILE 30 HG13 -0.23 0.03 -0.31 -0.04 1.21 0.67 1ajoA1 ILE 30 HG23 -1.38 -0.01 -0.15 -0.04 0.93 -0.64 1ajoA1 ILE 30 HD13 -0.79 -0.00 -0.06 -0.04 0.88 -0.02 1ajoA1 LYS 31 H 0.01 0.55 0.33 -0.55 8.42 8.76 1ajoA1 LYS 31 HA -0.05 0.33 1.21 -0.75 4.32 5.05 1ajoA1 LYS 31 HB2 0.14 -0.05 0.14 -0.04 1.87 2.05 1ajoA1 LYS 31 HB3 -0.27 0.01 -0.04 -0.04 1.79 1.46 1ajoA1 LYS 31 HG2 -0.18 0.03 0.01 -0.04 1.46 1.29 1ajoA1 LYS 31 HG3 -0.15 -0.05 -0.26 -0.04 1.46 0.96 1ajoA1 LYS 31 HD2 -0.11 -0.02 -0.06 -0.04 1.69 1.45 1ajoA1 LYS 31 HD3 -0.12 0.00 -0.06 -0.04 1.68 1.47 1ajoA1 LYS 31 HE2 -1.44 -0.00 -0.11 -0.04 2.99 1.40 1ajoA1 LYS 31 HE3 -0.64 -0.01 -0.08 -0.04 2.99 2.23 1ajoA1 TRP 32 H 0.17 0.59 0.37 -0.55 7.97 8.56 1ajoA1 TRP 32 HA -0.01 0.29 1.09 -0.75 4.62 5.23 1ajoA1 TRP 32 HB2 -0.59 -0.04 0.16 -0.04 3.23 2.71 1ajoA1 TRP 32 HB3 -0.90 0.04 -0.03 -0.04 3.23 2.29 1ajoA1 TRP 32 HD1 -0.18 0.02 -0.04 -0.04 7.22 6.98 1ajoA1 TRP 32 HE1 0.01 0.13 -0.08 -0.04 10.20 10.23 1ajoA1 TRP 32 HE3 -0.09 0.11 -0.16 -0.04 7.59 7.41 1ajoA1 TRP 32 HZ2 -0.09 0.10 -0.02 -0.04 7.44 7.38 1ajoA1 TRP 32 HZ3 -0.01 -0.01 -0.17 -0.04 7.13 6.90 1ajoA1 TRP 32 HH2 -0.02 0.02 -0.15 -0.04 7.19 7.00 1ajoA1 TYR 33 H 0.39 0.65 0.35 -0.55 8.29 9.12 1ajoA1 TYR 33 HA 0.21 0.30 0.93 -0.75 4.56 5.25 1ajoA1 TYR 33 HB2 0.17 -0.05 -0.15 -0.04 3.06 2.99 1ajoA1 TYR 33 HB3 0.15 -0.08 -0.42 -0.04 2.98 2.59 1ajoA1 TYR 33 HD2 0.12 0.02 -0.51 -0.04 7.15 6.73 1ajoA1 TYR 33 HE2 0.08 0.00 -0.14 -0.04 6.85 6.75 1ajoA1 VAL 34 H 0.30 0.63 0.21 -0.55 8.24 8.83 1ajoA1 VAL 34 HA 0.22 0.23 1.04 -0.75 4.13 4.85 1ajoA1 VAL 34 HB 0.26 0.04 0.15 -0.04 2.12 2.54 1ajoA1 VAL 34 HG13 0.27 0.01 -0.07 -0.04 0.97 1.14 1ajoA1 VAL 34 HG23 0.46 -0.01 -0.12 -0.04 0.95 1.24 1ajoA1 ASP 35 H 0.03 0.72 0.30 -0.55 8.40 8.90 1ajoA1 ASP 35 HA 0.07 -0.03 0.43 -0.75 4.63 4.35 1ajoA1 ASP 35 HB2 0.14 0.12 0.04 -0.04 2.71 2.97 1ajoA1 ASP 35 HB3 0.07 0.01 0.23 -0.04 2.70 2.97 1ajoA1 GLY 36 H 0.14 0.09 -0.30 -0.55 8.43 7.81 1ajoA1 GLY 36 HA2 0.03 -0.02 0.17 -0.51 4.01 3.68 1ajoA1 GLY 36 HA3 0.07 0.10 0.25 -0.51 4.01 3.92 1ajoA1 VAL 37 H 0.21 0.46 -0.51 -0.55 8.24 7.85 1ajoA1 VAL 37 HA 0.21 0.08 0.76 -0.75 4.13 4.42 1ajoA1 VAL 37 HB 0.18 0.09 0.09 -0.04 2.12 2.44 1ajoA1 VAL 37 HG13 0.12 0.02 -0.11 -0.04 0.97 0.97 1ajoA1 VAL 37 HG23 0.12 0.05 -0.03 -0.04 0.95 1.05 1ajoA1 LEU 38 H 0.20 0.14 0.14 -0.55 8.37 8.30 1ajoA1 LEU 38 HA -0.23 0.05 0.23 -0.75 4.35 3.65 1ajoA1 LEU 38 HB2 0.10 -0.00 0.06 -0.04 1.64 1.76 1ajoA1 LEU 38 HB3 0.05 0.00 0.10 -0.04 1.64 1.75 1ajoA1 LEU 38 HG -0.04 -0.01 -0.33 -0.04 1.64 1.21 1ajoA1 LEU 38 HD13 -0.42 0.04 -0.05 -0.04 0.93 0.46 1ajoA1 LEU 38 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 1ajoA1 LYS 39 H -0.00 0.65 0.51 -0.55 8.42 9.02 1ajoA1 LYS 39 HA 0.13 0.19 0.98 -0.75 4.32 4.87 1ajoA1 LYS 39 HB2 0.30 0.04 0.03 -0.04 1.87 2.20 1ajoA1 LYS 39 HB3 0.32 -0.04 -0.03 -0.04 1.79 2.00 1ajoA1 LYS 39 HG2 0.20 0.16 -0.15 -0.04 1.46 1.64 1ajoA1 LYS 39 HG3 0.30 -0.07 -0.04 -0.04 1.46 1.61 1ajoA1 LYS 39 HD2 0.14 -0.00 -0.01 -0.04 1.69 1.77 1ajoA1 LYS 39 HD3 0.14 0.02 0.06 -0.04 1.68 1.85 1ajoA1 LYS 39 HE2 0.13 0.00 -0.11 -0.04 2.99 2.97 1ajoA1 LYS 39 HE3 0.16 -0.00 -0.02 -0.04 2.99 3.09 1ajoA1 HIS 40 H 0.10 0.23 0.29 -0.55 8.41 8.49 1ajoA1 HIS 40 HA 0.08 0.09 0.58 -0.75 4.63 4.63 1ajoA1 HIS 40 HB2 0.15 0.16 -0.22 -0.04 3.26 3.31 1ajoA1 HIS 40 HB3 0.04 -0.08 -0.01 -0.04 3.20 3.10 1ajoA1 HIS 40 HD2 0.05 0.03 0.15 -0.04 6.97 7.15 1ajoA1 HIS 40 HE1 0.07 0.01 -0.10 -0.04 7.75 7.69 1ajoA1 THR 41 H -0.42 0.24 0.20 -0.55 8.28 7.75 1ajoA1 THR 41 HA -0.05 0.32 1.15 -0.75 4.39 5.05 1ajoA1 THR 41 HB -0.11 -0.02 0.08 -0.04 4.32 4.22 1ajoA1 THR 41 HG23 -0.10 -0.01 -0.15 -0.04 1.22 0.92 1ajoA1 ALA 42 H 0.02 0.66 0.39 -0.55 8.40 8.93 1ajoA1 ALA 42 HA 0.02 0.14 0.97 -0.75 4.34 4.72 1ajoA1 ALA 42 HB3 0.16 0.01 0.03 -0.04 1.41 1.56 1ajoA1 THR 43 H 0.05 0.07 0.17 -0.55 8.28 8.01 1ajoA1 THR 43 HA 0.04 0.30 0.85 -0.75 4.39 4.83 1ajoA1 THR 43 HB 0.04 0.04 0.14 -0.04 4.32 4.51 1ajoA1 THR 43 HG23 0.04 0.01 -0.14 -0.04 1.22 1.08 1ajoA1 ALA 44 H 0.08 0.02 0.09 -0.55 8.40 8.05 1ajoA1 ALA 44 HA 0.06 0.08 0.54 -0.75 4.34 4.27 1ajoA1 ALA 44 HB3 0.08 0.01 0.07 -0.04 1.41 1.52 1ajoA1 ASN 45 H 0.06 0.10 0.15 -0.55 8.53 8.29 1ajoA1 ASN 45 HA 0.07 -0.01 0.33 -0.75 4.76 4.40 1ajoA1 ASN 45 HB2 0.11 0.07 0.07 -0.04 2.88 3.09 1ajoA1 ASN 45 HB3 0.08 -0.00 0.00 -0.04 2.79 2.83 1ajoA1 ASN 45 HD21 0.08 -0.01 -0.08 -0.04 7.03 6.99 1ajoA1 ASN 45 HD22 0.12 0.09 -0.29 -0.04 7.74 7.61 1ajoA1 ILE 46 H 0.07 0.10 -0.09 -0.55 8.25 7.78 1ajoA1 ILE 46 HA -0.02 0.12 0.39 -0.75 4.18 3.92 1ajoA1 ILE 46 HB 0.08 0.07 0.03 -0.04 1.89 2.03 1ajoA1 ILE 46 HG12 0.01 0.01 -0.46 -0.04 1.49 1.01 1ajoA1 ILE 46 HG13 0.00 -0.05 -0.59 -0.04 1.21 0.53 1ajoA1 ILE 46 HG23 0.19 0.06 -0.19 -0.04 0.93 0.94 1ajoA1 ILE 46 HD13 -0.19 0.00 -0.55 -0.04 0.88 0.10 1ajoA1 PRO 47 HA 0.14 -0.06 0.45 -0.51 4.44 4.45 1ajoA1 PRO 47 HB2 0.04 0.04 -0.34 -0.04 2.28 1.98 1ajoA1 PRO 47 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.95 1ajoA1 PRO 47 HG2 -0.39 -0.00 -0.08 -0.04 2.03 1.52 1ajoA1 PRO 47 HG3 0.00 0.16 0.00 -0.04 2.03 2.16 1ajoA1 PRO 47 HD2 -0.12 0.08 0.07 -0.04 3.68 3.67 1ajoA1 PRO 47 HD3 0.08 0.25 0.13 -0.04 3.65 4.06 1ajoA1 SER 48 H 0.19 -0.08 0.16 -0.55 8.46 8.19 1ajoA1 SER 48 HA 0.19 0.25 0.86 -0.75 4.49 5.04 1ajoA1 SER 48 HB2 0.10 -0.03 0.06 -0.04 3.95 4.03 1ajoA1 SER 48 HB3 0.18 0.13 -0.18 -0.04 3.93 4.02 1ajoA1 THR 49 H 0.18 -0.05 0.06 -0.55 8.28 7.93 1ajoA1 THR 49 HA 0.04 0.23 0.78 -0.75 4.39 4.69 1ajoA1 THR 49 HB 0.07 -0.01 0.03 -0.04 4.32 4.36 1ajoA1 THR 49 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 1ajoA1 PRO 50 HA 0.25 0.16 0.34 -0.51 4.44 4.68 1ajoA1 PRO 50 HB2 -0.01 -0.01 -0.25 -0.04 2.28 1.97 1ajoA1 PRO 50 HB3 -0.00 -0.04 -0.28 -0.04 2.02 1.65 1ajoA1 PRO 50 HG2 -0.02 0.02 0.02 -0.04 2.03 2.01 1ajoA1 PRO 50 HG3 -0.05 0.01 0.01 -0.04 2.03 1.96 1ajoA1 PRO 50 HD2 0.01 0.03 0.23 -0.04 3.68 3.90 1ajoA1 PRO 50 HD3 -0.06 0.25 0.23 -0.04 3.65 4.04 1ajoA1 GLY 51 H 0.21 0.45 0.30 -0.55 8.43 8.85 1ajoA1 GLY 51 HA2 -0.04 0.19 0.84 -0.51 4.01 4.49 1ajoA1 GLY 51 HA3 0.01 -0.03 0.09 -0.51 4.01 3.57 1ajoA1 LYS 52 H -0.07 0.69 0.38 -0.55 8.42 8.87 1ajoA1 LYS 52 HA 0.01 0.24 0.93 -0.75 4.32 4.74 1ajoA1 LYS 52 HB2 -0.07 -0.06 0.07 -0.04 1.87 1.77 1ajoA1 LYS 52 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.72 1ajoA1 LYS 52 HG2 -0.11 0.24 -0.20 -0.04 1.46 1.35 1ajoA1 LYS 52 HG3 -0.16 -0.11 -0.13 -0.04 1.46 1.01 1ajoA1 LYS 52 HD2 -0.51 -0.09 -0.03 -0.04 1.69 1.02 1ajoA1 LYS 52 HD3 -0.06 -0.05 -0.07 -0.04 1.68 1.46 1ajoA1 LYS 52 HE2 -0.06 0.08 -0.11 -0.04 2.99 2.85 1ajoA1 LYS 52 HE3 0.10 -0.09 -0.06 -0.04 2.99 2.90 1ajoA1 ILE 53 H 0.10 0.16 0.26 -0.55 8.25 8.22 1ajoA1 ILE 53 HA -0.05 0.20 0.78 -0.75 4.18 4.35 1ajoA1 ILE 53 HB 0.17 -0.07 0.21 -0.04 1.89 2.16 1ajoA1 ILE 53 HG12 0.27 0.03 -0.04 -0.04 1.49 1.71 1ajoA1 ILE 53 HG13 0.27 0.02 -0.03 -0.04 1.21 1.42 1ajoA1 ILE 53 HG23 0.31 -0.00 -0.11 -0.04 0.93 1.08 1ajoA1 ILE 53 HD13 0.14 -0.01 -0.05 -0.04 0.88 0.92 1ajoA1 MET 54 H -0.42 0.85 0.47 -0.55 8.47 8.82 1ajoA1 MET 54 HA -0.08 0.23 1.05 -0.75 4.52 4.97 1ajoA1 MET 54 HB2 -1.89 -0.04 -0.14 -0.04 2.15 0.04 1ajoA1 MET 54 HB3 -0.50 -0.02 -0.11 -0.04 2.03 1.36 1ajoA1 MET 54 HG2 -0.19 0.05 -0.51 -0.04 2.63 1.93 1ajoA1 MET 54 HG3 -0.40 0.07 -0.31 -0.04 2.56 1.88 1ajoA1 MET 54 HE3 0.02 0.01 -0.16 -0.04 2.10 1.93 1ajoA1 MET 55 H -0.05 0.67 0.34 -0.55 8.47 8.88 1ajoA1 MET 55 HA 0.20 0.20 0.78 -0.75 4.52 4.95 1ajoA1 MET 55 HB2 -0.20 -0.05 0.13 -0.04 2.15 1.98 1ajoA1 MET 55 HB3 -0.44 0.03 0.06 -0.04 2.03 1.63 1ajoA1 MET 55 HG2 -0.06 0.06 0.07 -0.04 2.63 2.66 1ajoA1 MET 55 HG3 0.25 0.05 -0.22 -0.04 2.56 2.59 1ajoA1 MET 55 HE3 0.07 -0.03 -0.19 -0.04 2.10 1.91 1ajoA1 ASN 56 H 0.40 0.29 0.21 -0.55 8.53 8.88 1ajoA1 ASN 56 HA 0.20 0.19 0.62 -0.75 4.76 5.01 1ajoA1 ASN 56 HB2 0.53 0.07 0.16 -0.04 2.88 3.59 1ajoA1 ASN 56 HB3 0.05 -0.02 0.01 -0.04 2.79 2.79 1ajoA1 ASN 56 HD21 0.49 -0.00 -0.23 -0.04 7.03 7.25 1ajoA1 ASN 56 HD22 0.22 0.01 -0.21 -0.04 7.74 7.72 1ajoA1 LEU 57 H 0.51 0.53 0.28 -0.55 8.37 9.15 1ajoA1 LEU 57 HA 0.10 0.38 0.99 -0.75 4.35 5.07 1ajoA1 LEU 57 HB2 0.15 -0.01 -0.18 -0.04 1.64 1.57 1ajoA1 LEU 57 HB3 0.18 -0.04 0.02 -0.04 1.64 1.75 1ajoA1 LEU 57 HG 0.00 -0.02 -0.33 -0.04 1.64 1.25 1ajoA1 LEU 57 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.70 1ajoA1 LEU 57 HD23 0.00 -0.03 -0.35 -0.04 0.89 0.47 1ajoA1 TRP 58 H -0.37 0.55 0.35 -0.55 7.97 7.95 1ajoA1 TRP 58 HA -0.07 0.11 0.68 -0.75 4.62 4.58 1ajoA1 TRP 58 HB2 -0.03 0.01 -0.05 -0.04 3.23 3.12 1ajoA1 TRP 58 HB3 0.21 0.06 -0.24 -0.04 3.23 3.22 1ajoA1 TRP 58 HD1 0.41 -0.05 -0.41 -0.04 7.22 7.13 1ajoA1 TRP 58 HE1 0.15 0.01 -0.26 -0.04 10.20 10.07 1ajoA1 TRP 58 HE3 -0.34 0.16 -0.61 -0.04 7.59 6.75 1ajoA1 TRP 58 HZ2 -0.06 0.01 -0.20 -0.04 7.44 7.15 1ajoA1 TRP 58 HZ3 -0.36 0.03 -0.26 -0.04 7.13 6.50 1ajoA1 TRP 58 HH2 -0.09 -0.01 -0.19 -0.04 7.19 6.86 1ajoA1 ASN 59 H -0.02 0.16 0.10 -0.55 8.53 8.23 1ajoA1 ASN 59 HA -0.54 0.25 0.93 -0.75 4.76 4.64 1ajoA1 ASN 59 HB2 -0.94 0.07 -0.02 -0.04 2.88 1.96 1ajoA1 ASN 59 HB3 -1.35 0.01 -0.04 -0.04 2.79 1.36 1ajoA1 ASN 59 HD21 -0.01 0.40 -0.01 -0.04 7.03 7.36 1ajoA1 ASN 59 HD22 -0.23 0.02 -0.16 -0.04 7.74 7.33 1ajoA1 GLY 60 H -0.24 0.55 0.31 -0.55 8.43 8.49 1ajoA1 GLY 60 HA2 0.20 0.35 0.88 -0.51 4.01 4.94 1ajoA1 GLY 60 HA3 0.12 -0.05 0.24 -0.51 4.01 3.82 1ajoA1 THR 61 H 0.07 0.60 0.33 -0.55 8.28 8.74 1ajoA1 THR 61 HA 0.04 0.07 0.79 -0.75 4.39 4.54 1ajoA1 THR 61 HB 0.04 0.07 -0.15 -0.04 4.32 4.25 1ajoA1 THR 61 HG23 0.04 0.02 -0.15 -0.04 1.22 1.09 1ajoA1 GLY 62 H 0.04 0.15 0.12 -0.55 8.43 8.20 1ajoA1 GLY 62 HA2 0.04 0.03 0.30 -0.51 4.01 3.87 1ajoA1 GLY 62 HA3 0.05 0.17 0.37 -0.51 4.01 4.09 1ajoA1 VAL 63 H 0.07 0.12 -0.48 -0.55 8.24 7.40 1ajoA1 VAL 63 HA 0.13 0.29 0.96 -0.75 4.13 4.76 1ajoA1 VAL 63 HB 0.43 -0.11 0.16 -0.04 2.12 2.57 1ajoA1 VAL 63 HG13 0.25 0.04 -0.14 -0.04 0.97 1.09 1ajoA1 VAL 63 HG23 0.18 0.06 -0.19 -0.04 0.95 0.96 1ajoA1 ASP 64 H 0.05 0.21 -0.22 -0.55 8.40 7.89 1ajoA1 ASP 64 HA -0.00 0.19 0.07 -0.75 4.63 4.13 1ajoA1 ASP 64 HB2 0.02 0.03 -0.05 -0.04 2.71 2.68 1ajoA1 ASP 64 HB3 0.00 0.04 -0.16 -0.04 2.70 2.55 1ajoA1 ASP 65 H 0.07 0.08 -0.27 -0.55 8.40 7.72 1ajoA1 ASP 65 HA 0.03 0.11 0.52 -0.75 4.63 4.54 1ajoA1 ASP 65 HB2 0.07 -0.06 0.05 -0.04 2.71 2.73 1ajoA1 ASP 65 HB3 0.06 0.08 -0.02 -0.04 2.70 2.78 1ajoA1 TRP 66 H 0.24 0.05 -0.28 -0.55 7.97 7.43 1ajoA1 TRP 66 HA -0.05 0.13 0.48 -0.75 4.62 4.43 1ajoA1 TRP 66 HB2 -0.02 -0.03 0.01 -0.04 3.23 3.15 1ajoA1 TRP 66 HB3 -0.02 0.02 0.11 -0.04 3.23 3.31 1ajoA1 TRP 66 HD1 -0.06 0.02 -0.02 -0.04 7.22 7.12 1ajoA1 TRP 66 HE1 -0.07 -0.01 -0.11 -0.04 10.20 9.97 1ajoA1 TRP 66 HE3 0.03 -0.03 -0.06 -0.04 7.59 7.50 1ajoA1 TRP 66 HZ2 -0.00 -0.00 -0.15 -0.04 7.44 7.24 1ajoA1 TRP 66 HZ3 0.22 -0.02 -0.12 -0.04 7.13 7.16 1ajoA1 TRP 66 HH2 0.21 -0.00 -0.16 -0.04 7.19 7.20 1ajoA1 LEU 67 H -0.09 0.52 0.07 -0.55 8.37 8.32 1ajoA1 LEU 67 HA -0.54 0.15 0.71 -0.75 4.35 3.92 1ajoA1 LEU 67 HB2 -0.29 0.08 -0.05 -0.04 1.64 1.34 1ajoA1 LEU 67 HB3 -0.49 -0.11 -0.05 -0.04 1.64 0.96 1ajoA1 LEU 67 HG -0.81 -0.04 -0.10 -0.04 1.64 0.64 1ajoA1 LEU 67 HD13 -0.60 -0.01 -0.20 -0.04 0.93 0.08 1ajoA1 LEU 67 HD23 -1.79 0.03 -0.22 -0.04 0.89 -1.14 1ajoA1 GLY 68 H -0.08 0.32 -0.27 -0.55 8.43 7.85 1ajoA1 GLY 68 HA2 -0.06 0.12 0.37 -0.51 4.01 3.93 1ajoA1 GLY 68 HA3 -0.09 0.04 0.64 -0.51 4.01 4.08 1ajoA1 SER 69 H -0.04 0.11 0.11 -0.55 8.46 8.09 1ajoA1 SER 69 HA -0.02 0.06 0.62 -0.75 4.49 4.40 1ajoA1 SER 69 HB2 -0.03 0.11 -0.08 -0.04 3.95 3.91 1ajoA1 SER 69 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 1ajoA1 TYR 70 H 0.05 0.14 0.15 -0.55 8.29 8.08 1ajoA1 TYR 70 HA -0.16 0.19 0.43 -0.75 4.56 4.27 1ajoA1 TYR 70 HB2 -0.20 0.14 0.13 -0.04 3.06 3.09 1ajoA1 TYR 70 HB3 -0.18 0.01 0.13 -0.04 2.98 2.90 1ajoA1 TYR 70 HD2 -0.36 0.17 -0.06 -0.04 7.15 6.86 1ajoA1 TYR 70 HE2 -1.26 0.09 -0.11 -0.04 6.85 5.53 1ajoA1 ASN 71 H -0.39 0.20 0.02 -0.55 8.53 7.82 1ajoA1 ASN 71 HA -0.25 0.23 0.77 -0.75 4.76 4.76 1ajoA1 ASN 71 HB2 -0.15 0.03 0.15 -0.04 2.88 2.87 1ajoA1 ASN 71 HB3 -0.14 0.04 -0.04 -0.04 2.79 2.60 1ajoA1 ASN 71 HD21 -0.10 0.02 0.02 -0.04 7.03 6.93 1ajoA1 ASN 71 HD22 -0.09 0.02 0.02 -0.04 7.74 7.65 1ajoA1 GLY 72 H -1.97 0.11 -0.26 -0.55 8.43 5.76 1ajoA1 GLY 72 HA2 -0.81 0.03 0.17 -0.51 4.01 2.89 1ajoA1 GLY 72 HA3 -0.22 0.07 0.23 -0.51 4.01 3.58 1ajoA1 ALA 73 H -0.39 -0.05 -0.47 -0.55 8.40 6.94 1ajoA1 ALA 73 HA -0.06 0.05 0.39 -0.75 4.34 3.97 1ajoA1 ALA 73 HB3 -0.07 0.00 0.01 -0.04 1.41 1.32 1ajoA1 ASN 74 H 0.00 0.33 0.23 -0.55 8.53 8.55 1ajoA1 ASN 74 HA -0.02 0.04 0.20 -0.75 4.76 4.23 1ajoA1 ASN 74 HB2 0.04 -0.05 0.01 -0.04 2.88 2.85 1ajoA1 ASN 74 HB3 0.14 0.11 -0.33 -0.04 2.79 2.67 1ajoA1 ASN 74 HD21 0.09 -0.11 -0.04 -0.04 7.03 6.93 1ajoA1 ASN 74 HD22 0.11 0.62 -0.03 -0.04 7.74 8.40 1ajoA1 PRO 75 HA -0.11 0.27 0.49 -0.51 4.44 4.58 1ajoA1 PRO 75 HB2 -0.53 0.06 0.06 -0.04 2.28 1.83 1ajoA1 PRO 75 HB3 -0.10 -0.03 0.17 -0.04 2.02 2.02 1ajoA1 PRO 75 HG2 0.11 0.02 0.07 -0.04 2.03 2.19 1ajoA1 PRO 75 HG3 0.07 0.01 0.10 -0.04 2.03 2.17 1ajoA1 PRO 75 HD2 0.03 0.08 0.27 -0.04 3.68 4.02 1ajoA1 PRO 75 HD3 0.02 0.09 0.32 -0.04 3.65 4.04 1ajoA1 LEU 76 H -0.31 0.50 0.35 -0.55 8.37 8.36 1ajoA1 LEU 76 HA -0.15 0.17 0.58 -0.75 4.35 4.19 1ajoA1 LEU 76 HB2 -0.14 -0.05 0.10 -0.04 1.64 1.51 1ajoA1 LEU 76 HB3 -0.11 -0.03 0.02 -0.04 1.64 1.49 1ajoA1 LEU 76 HG -0.05 0.01 -0.45 -0.04 1.64 1.12 1ajoA1 LEU 76 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.69 1ajoA1 LEU 76 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 1ajoA1 TYR 77 H 0.02 0.24 0.12 -0.55 8.29 8.12 1ajoA1 TYR 77 HA -0.02 0.40 1.03 -0.75 4.56 5.22 1ajoA1 TYR 77 HB2 -0.04 -0.03 -0.04 -0.04 3.06 2.90 1ajoA1 TYR 77 HB3 -0.04 0.06 -0.03 -0.04 2.98 2.93 1ajoA1 TYR 77 HD2 -0.02 0.04 -0.27 -0.04 7.15 6.85 1ajoA1 TYR 77 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.67 1ajoA1 ALA 78 H 0.09 0.54 0.30 -0.55 8.40 8.78 1ajoA1 ALA 78 HA -0.12 0.23 0.86 -0.75 4.34 4.57 1ajoA1 ALA 78 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.42 1ajoA1 GLU 79 H -0.30 0.71 0.31 -0.55 8.60 8.78 1ajoA1 GLU 79 HA -0.02 0.36 1.21 -0.75 4.29 5.09 1ajoA1 GLU 79 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.04 1ajoA1 GLU 79 HB3 0.14 0.02 -0.00 -0.04 1.99 2.11 1ajoA1 GLU 79 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.21 1ajoA1 GLU 79 HG3 -0.02 -0.07 -0.42 -0.04 2.34 1.79 1ajoA1 TYR 80 H 0.09 0.74 0.31 -0.55 8.29 8.89 1ajoA1 TYR 80 HA 0.10 0.19 1.11 -0.75 4.56 5.20 1ajoA1 TYR 80 HB2 -0.42 -0.07 0.10 -0.04 3.06 2.63 1ajoA1 TYR 80 HB3 0.07 0.03 -0.02 -0.04 2.98 3.02 1ajoA1 TYR 80 HD2 -0.03 0.04 -0.16 -0.04 7.15 6.95 1ajoA1 TYR 80 HE2 0.13 0.01 -0.18 -0.04 6.85 6.77 1ajoA1 ASP 81 H 0.17 0.53 0.30 -0.55 8.40 8.85 1ajoA1 ASP 81 HA 0.18 0.22 0.84 -0.75 4.63 5.12 1ajoA1 ASP 81 HB2 -0.45 -0.06 0.02 -0.04 2.71 2.18 1ajoA1 ASP 81 HB3 -0.19 -0.04 0.17 -0.04 2.70 2.59 1ajoA1 TRP 82 H -0.15 0.24 0.33 -0.55 7.97 7.85 1ajoA1 TRP 82 HA -0.14 0.23 0.72 -0.75 4.62 4.67 1ajoA1 TRP 82 HB2 -0.36 -0.04 0.05 -0.04 3.23 2.83 1ajoA1 TRP 82 HB3 -0.10 0.16 0.07 -0.04 3.23 3.32 1ajoA1 TRP 82 HD1 0.09 0.12 -0.20 -0.04 7.22 7.19 1ajoA1 TRP 82 HE1 0.07 0.01 -0.07 -0.04 10.20 10.17 1ajoA1 TRP 82 HE3 0.13 0.04 -0.60 -0.04 7.59 7.11 1ajoA1 TRP 82 HZ2 0.07 0.01 -0.10 -0.04 7.44 7.38 1ajoA1 TRP 82 HZ3 0.09 -0.00 -0.23 -0.04 7.13 6.95 1ajoA1 TRP 82 HH2 0.06 -0.01 -0.14 -0.04 7.19 7.06 1ajoA1 VAL 83 H -0.03 0.57 0.37 -0.55 8.24 8.61 1ajoA1 VAL 83 HA 0.22 0.26 1.08 -0.75 4.13 4.94 1ajoA1 VAL 83 HB 0.24 -0.05 0.11 -0.04 2.12 2.37 1ajoA1 VAL 83 HG13 0.48 -0.00 -0.11 -0.04 0.97 1.30 1ajoA1 VAL 83 HG23 0.41 -0.00 -0.13 -0.04 0.95 1.18 1ajoA1 LYS 84 H 0.30 0.78 0.42 -0.55 8.42 9.36 1ajoA1 LYS 84 HA 0.01 0.23 1.07 -0.75 4.32 4.88 1ajoA1 LYS 84 HB2 0.42 -0.03 -0.10 -0.04 1.87 2.11 1ajoA1 LYS 84 HB3 0.29 -0.05 0.06 -0.04 1.79 2.05 1ajoA1 LYS 84 HG2 -0.04 -0.01 -0.22 -0.04 1.46 1.16 1ajoA1 LYS 84 HG3 0.08 0.05 0.04 -0.04 1.46 1.59 1ajoA1 LYS 84 HD2 -0.24 -0.00 -0.07 -0.04 1.69 1.33 1ajoA1 LYS 84 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.48 1ajoA1 LYS 84 HE2 -0.21 -0.01 -0.07 -0.04 2.99 2.66 1ajoA1 LYS 84 HE3 -0.11 -0.02 -0.10 -0.04 2.99 2.73 1ajoA1 TYR 85 H -0.44 0.59 0.35 -0.55 8.29 8.24 1ajoA1 TYR 85 HA -0.37 0.34 1.13 -0.75 4.56 4.90 1ajoA1 TYR 85 HB2 -0.56 -0.01 -0.01 -0.04 3.06 2.45 1ajoA1 TYR 85 HB3 -0.95 -0.05 0.20 -0.04 2.98 2.13 1ajoA1 TYR 85 HD2 -0.69 0.04 -0.10 -0.04 7.15 6.37 1ajoA1 TYR 85 HE2 0.01 0.11 -0.24 -0.04 6.85 6.69 1ajoA1 THR 86 H -0.40 0.82 0.32 -0.55 8.28 8.47 1ajoA1 THR 86 HA -0.35 0.09 1.01 -0.75 4.39 4.38 1ajoA1 THR 86 HB -0.18 -0.07 0.22 -0.04 4.32 4.25 1ajoA1 THR 86 HG23 -0.15 0.02 -0.06 -0.04 1.22 0.99 1ajoA1 SER 87 H -0.43 0.07 0.09 -0.55 8.46 7.64 1ajoA1 SER 87 HA -0.55 0.18 0.47 -0.75 4.49 3.83 1ajoA1 SER 87 HB2 -0.19 0.01 -0.33 -0.04 3.95 3.40 1ajoA1 SER 87 HB3 -0.09 0.21 0.01 -0.04 3.93 4.01 1ajoA1 ASN 88 H -0.03 0.37 0.22 -0.55 8.53 8.54 1ajoA1 ASN 88 HA -0.06 0.10 0.59 -0.75 4.76 4.64 1ajoA1 ASN 88 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 1ajoA1 ASN 88 HB3 -0.03 -0.02 0.02 -0.04 2.79 2.73 1ajoA1 ASN 88 HD21 -0.15 -0.02 0.00 -0.04 7.03 6.82 1ajoA1 ASN 88 HD22 -0.12 -0.01 0.01 -0.04 7.74 7.58 1ajoA1 GLN 89 H 0.01 0.04 -0.08 -0.55 8.47 7.89 1ajoA1 GLN 89 HA -0.01 0.17 0.83 -0.75 4.36 4.60 1ajoA1 GLN 89 HB2 0.02 0.08 0.00 -0.04 2.15 2.21 1ajoA1 GLN 89 HB3 0.02 -0.02 0.00 -0.04 2.02 1.98 1ajoA1 GLN 89 HG2 0.08 -0.08 0.01 -0.04 2.40 2.37 1ajoA1 GLN 89 HG3 0.05 -0.11 -0.25 -0.04 2.39 2.04 1ajoA1 GLN 89 HE21 0.03 -0.02 -0.11 -0.04 6.97 6.84 1ajoA1 GLN 89 HE22 0.04 0.43 -0.31 -0.04 7.69 7.81 1ajoA1 THR 90 H -0.01 0.13 0.12 -0.55 8.28 7.98 1ajoA1 THR 90 HA -0.01 0.03 0.44 -0.75 4.39 4.10 1ajoA1 THR 90 HB -0.00 0.03 0.00 -0.04 4.32 4.31 1ajoA1 THR 90 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1ajoA1 GLY 91 H 0.01 0.10 0.22 -0.55 8.43 8.21 1ajoA1 GLY 91 HA2 0.03 0.02 0.37 -0.51 4.01 3.93 1ajoA1 GLY 91 HA3 0.03 0.10 0.44 -0.51 4.01 4.07 1ajoA1 GLY 92 H 0.05 0.04 -0.09 -0.55 8.43 7.87 1ajoA1 GLY 92 HA2 0.18 0.21 0.84 -0.51 4.01 4.74 1ajoA1 GLY 92 HA3 0.17 -0.02 0.18 -0.51 4.01 3.82 1ajoA1 SER 93 H 0.04 -0.11 0.15 -0.55 8.46 8.00 1ajoA1 SER 93 HA -0.06 0.17 0.73 -0.75 4.49 4.58 1ajoA1 SER 93 HB2 -0.03 -0.06 0.17 -0.04 3.95 3.99 1ajoA1 SER 93 HB3 -0.09 0.12 0.15 -0.04 3.93 4.07 1ajoA1 PHE 94 H -0.20 0.51 0.41 -0.55 8.34 8.51 1ajoA1 PHE 94 HA 0.09 0.08 0.51 -0.75 4.62 4.54 1ajoA1 PHE 94 HB2 0.09 -0.03 0.11 -0.04 3.15 3.28 1ajoA1 PHE 94 HB3 0.11 0.15 -0.25 -0.04 3.06 3.03 1ajoA1 PHE 94 HD2 0.09 0.08 -0.28 -0.04 7.28 7.12 1ajoA1 PHE 94 HE2 -0.60 0.00 -0.10 -0.04 7.38 6.64 1ajoA1 PHE 94 HZ -0.15 -0.01 -0.08 -0.04 7.32 7.04 1ajoA1 PHE 95 H 0.37 0.26 0.18 -0.55 8.34 8.60 1ajoA1 PHE 95 HA -0.05 0.23 1.08 -0.75 4.62 5.13 1ajoA1 PHE 95 HB2 -0.07 -0.01 -0.02 -0.04 3.15 3.00 1ajoA1 PHE 95 HB3 0.01 -0.03 0.14 -0.04 3.06 3.14 1ajoA1 PHE 95 HD2 -0.08 -0.02 -0.03 -0.04 7.28 7.11 1ajoA1 PHE 95 HE2 -0.50 -0.01 -0.11 -0.04 7.38 6.72 1ajoA1 PHE 95 HZ -0.45 0.03 -0.08 -0.04 7.32 6.78 1ajoA1 GLU 96 H -0.25 0.74 0.31 -0.55 8.60 8.85 1ajoA1 GLU 96 HA -0.06 0.18 1.00 -0.75 4.29 4.66 1ajoA1 GLU 96 HB2 0.52 0.02 -0.00 -0.04 2.09 2.59 1ajoA1 GLU 96 HB3 0.15 0.03 0.21 -0.04 1.99 2.34 1ajoA1 GLU 96 HG2 -0.11 0.02 -0.03 -0.04 2.34 2.18 1ajoA1 GLU 96 HG3 -1.28 -0.01 -0.16 -0.04 2.34 0.86 1ajoA1 PRO 97 HA -0.22 0.21 0.77 -0.51 4.44 4.69 1ajoA1 PRO 97 HB2 0.06 0.09 -0.01 -0.04 2.28 2.38 1ajoA1 PRO 97 HB3 0.04 0.02 0.06 -0.04 2.02 2.09 1ajoA1 PRO 97 HG2 0.02 -0.13 -0.01 -0.04 2.03 1.87 1ajoA1 PRO 97 HG3 0.06 0.06 0.04 -0.04 2.03 2.15 1ajoA1 PRO 97 HD2 -0.05 0.03 0.26 -0.04 3.68 3.88 1ajoA1 PRO 97 HD3 -0.12 0.26 0.07 -0.04 3.65 3.82 1ajoA1 PHE 98 H -0.14 -0.00 -0.10 -0.55 8.34 7.55 1ajoA1 PHE 98 HA 0.17 -0.05 0.17 -0.75 4.62 4.16 1ajoA1 PHE 98 HB2 0.12 0.44 -0.27 -0.04 3.15 3.40 1ajoA1 PHE 98 HB3 0.20 -0.09 -0.14 -0.04 3.06 3.00 1ajoA1 PHE 98 HD2 0.09 0.09 -0.40 -0.04 7.28 7.02 1ajoA1 PHE 98 HE2 -0.31 -0.03 -0.23 -0.04 7.38 6.77 1ajoA1 PHE 98 HZ -0.17 -0.01 -0.14 -0.04 7.32 6.96 1ajoA1 ASN 99 H 0.10 -0.04 -0.10 -0.55 8.53 7.94 1ajoA1 ASN 99 HA 0.12 0.15 0.48 -0.75 4.76 4.76 1ajoA1 ASN 99 HB2 0.04 -0.09 0.09 -0.04 2.88 2.88 1ajoA1 ASN 99 HB3 0.04 0.01 0.03 -0.04 2.79 2.83 1ajoA1 ASN 99 HD21 0.06 0.01 -0.01 -0.04 7.03 7.06 1ajoA1 ASN 99 HD22 0.05 -0.04 0.00 -0.04 7.74 7.71 1ajoA1 SER 100 H -0.08 0.11 0.02 -0.55 8.46 7.96 1ajoA1 SER 100 HA -0.69 0.17 0.46 -0.75 4.49 3.68 1ajoA1 SER 100 HB2 -0.17 -0.05 0.11 -0.04 3.95 3.79 1ajoA1 SER 100 HB3 -0.09 0.16 -0.20 -0.04 3.93 3.75 1ajoA1 TYR 101 H -0.51 0.17 0.09 -0.55 8.29 7.49 1ajoA1 TYR 101 HA -0.24 0.06 0.48 -0.75 4.56 4.10 1ajoA1 TYR 101 HB2 -0.00 0.06 0.05 -0.04 3.06 3.13 1ajoA1 TYR 101 HB3 -0.07 -0.00 0.13 -0.04 2.98 3.00 1ajoA1 TYR 101 HD2 0.30 -0.02 -0.06 -0.04 7.15 7.33 1ajoA1 TYR 101 HE2 0.23 0.05 -0.19 -0.04 6.85 6.90 1ajoA1 ASN 102 H 0.31 0.21 0.11 -0.55 8.53 8.61 1ajoA1 ASN 102 HA -0.10 0.17 0.85 -0.75 4.76 4.92 1ajoA1 ASN 102 HB2 0.10 0.10 -0.04 -0.04 2.88 3.00 1ajoA1 ASN 102 HB3 0.34 -0.01 0.22 -0.04 2.79 3.30 1ajoA1 ASN 102 HD21 0.04 0.05 0.02 -0.04 7.03 7.10 1ajoA1 ASN 102 HD22 0.12 0.03 0.03 -0.04 7.74 7.89 1ajoA1 SER 103 H -0.38 0.24 0.05 -0.55 8.46 7.82 1ajoA1 SER 103 HA -0.24 0.29 0.38 -0.75 4.49 4.16 1ajoA1 SER 103 HB2 -0.10 0.07 0.12 -0.04 3.95 4.00 1ajoA1 SER 103 HB3 -0.51 -0.01 0.08 -0.04 3.93 3.44 1ajoA1 GLY 104 H -0.07 -0.01 -0.25 -0.55 8.43 7.55 1ajoA1 GLY 104 HA2 -0.05 0.13 0.61 -0.51 4.01 4.18 1ajoA1 GLY 104 HA3 -0.05 -0.00 0.29 -0.51 4.01 3.73 1ajoA1 THR 105 H -0.02 0.21 -0.08 -0.55 8.28 7.85 1ajoA1 THR 105 HA -0.27 0.21 1.03 -0.75 4.39 4.61 1ajoA1 THR 105 HB -0.65 -0.03 0.11 -0.04 4.32 3.71 1ajoA1 THR 105 HG23 -0.15 -0.01 -0.13 -0.04 1.22 0.89 1ajoA1 TRP 106 H 0.15 0.43 0.20 -0.55 7.97 8.21 1ajoA1 TRP 106 HA -0.13 0.23 0.98 -0.75 4.62 4.95 1ajoA1 TRP 106 HB2 0.06 -0.08 -0.05 -0.04 3.23 3.11 1ajoA1 TRP 106 HB3 -0.85 -0.00 -0.01 -0.04 3.23 2.32 1ajoA1 TRP 106 HD1 0.11 -0.02 0.00 -0.04 7.22 7.27 1ajoA1 TRP 106 HE1 0.06 -0.03 -0.04 -0.04 10.20 10.15 1ajoA1 TRP 106 HE3 -0.33 -0.02 -0.46 -0.04 7.59 6.74 1ajoA1 TRP 106 HZ2 0.22 -0.02 -0.06 -0.04 7.44 7.54 1ajoA1 TRP 106 HZ3 0.07 0.08 -0.13 -0.04 7.13 7.11 1ajoA1 TRP 106 HH2 0.33 -0.01 -0.08 -0.04 7.19 7.38 1ajoA1 GLU 107 H 0.05 0.61 0.31 -0.55 8.60 9.03 1ajoA1 GLU 107 HA 0.32 0.07 0.77 -0.75 4.29 4.69 1ajoA1 GLU 107 HB2 0.13 0.02 0.08 -0.04 2.09 2.28 1ajoA1 GLU 107 HB3 0.07 0.03 -0.25 -0.04 1.99 1.79 1ajoA1 GLU 107 HG2 0.05 -0.07 -0.30 -0.04 2.34 1.98 1ajoA1 GLU 107 HG3 0.09 0.03 -0.14 -0.04 2.34 2.28 1ajoA1 LYS 108 H 0.18 0.14 0.15 -0.55 8.42 8.34 1ajoA1 LYS 108 HA 0.15 0.23 1.16 -0.75 4.32 5.11 1ajoA1 LYS 108 HB2 0.04 -0.06 0.08 -0.04 1.87 1.88 1ajoA1 LYS 108 HB3 0.04 0.07 0.10 -0.04 1.79 1.95 1ajoA1 LYS 108 HG2 0.09 0.01 -0.04 -0.04 1.46 1.47 1ajoA1 LYS 108 HG3 -0.12 -0.09 -0.00 -0.04 1.46 1.21 1ajoA1 LYS 108 HD2 -0.18 -0.07 0.05 -0.04 1.69 1.45 1ajoA1 LYS 108 HD3 -0.11 0.18 0.15 -0.04 1.68 1.86 1ajoA1 LYS 108 HE2 -0.32 -0.02 -0.03 -0.04 2.99 2.57 1ajoA1 LYS 108 HE3 -1.26 -0.10 -0.02 -0.04 2.99 1.57 1ajoA1 ALA 109 H -0.09 0.57 0.28 -0.55 8.40 8.62 1ajoA1 ALA 109 HA 0.01 0.08 0.37 -0.75 4.34 4.05 1ajoA1 ALA 109 HB3 -0.55 -0.03 -0.01 -0.04 1.41 0.78 1ajoA1 ASP 110 H 0.18 0.21 0.12 -0.55 8.40 8.36 1ajoA1 ASP 110 HA 0.10 0.11 0.72 -0.75 4.63 4.80 1ajoA1 ASP 110 HB2 0.08 0.08 -0.44 -0.04 2.71 2.38 1ajoA1 ASP 110 HB3 0.11 0.06 0.01 -0.04 2.70 2.83 1ajoA1 GLY 111 H 0.06 0.81 0.33 -0.55 8.43 9.08 1ajoA1 GLY 111 HA2 0.06 0.00 0.36 -0.51 4.01 3.92 1ajoA1 GLY 111 HA3 0.11 0.14 0.57 -0.51 4.01 4.32 1ajoA1 TYR 112 H -0.12 0.13 -0.01 -0.55 8.29 7.75 1ajoA1 TYR 112 HA 0.00 0.22 0.92 -0.75 4.56 4.95 1ajoA1 TYR 112 HB2 0.02 0.04 0.08 -0.04 3.06 3.15 1ajoA1 TYR 112 HB3 0.04 0.08 -0.16 -0.04 2.98 2.89 1ajoA1 TYR 112 HD2 0.09 0.15 -0.36 -0.04 7.15 6.99 1ajoA1 TYR 112 HE2 0.13 -0.02 -0.14 -0.04 6.85 6.78 1ajoA1 SER 113 H 0.10 0.27 0.20 -0.55 8.46 8.49 1ajoA1 SER 113 HA -0.52 0.16 1.05 -0.75 4.49 4.43 1ajoA1 SER 113 HB2 -0.17 0.04 -0.05 -0.04 3.95 3.74 1ajoA1 SER 113 HB3 -0.07 0.00 0.04 -0.04 3.93 3.87 1ajoA1 ASN 114 H -0.46 0.18 0.15 -0.55 8.53 7.85 1ajoA1 ASN 114 HA 0.01 0.08 0.32 -0.75 4.76 4.42 1ajoA1 ASN 114 HB2 -1.03 -0.03 0.07 -0.04 2.88 1.85 1ajoA1 ASN 114 HB3 -0.71 0.06 -0.02 -0.04 2.79 2.08 1ajoA1 ASN 114 HD21 -0.37 0.00 -0.11 -0.04 7.03 6.51 1ajoA1 ASN 114 HD22 -1.80 0.00 -0.08 -0.04 7.74 5.82 1ajoA1 GLY 115 H -0.14 0.00 -0.16 -0.55 8.43 7.59 1ajoA1 GLY 115 HA2 -0.03 0.09 0.25 -0.51 4.01 3.82 1ajoA1 GLY 115 HA3 -0.03 0.08 0.29 -0.51 4.01 3.83 1ajoA1 GLY 116 H 0.00 0.12 0.12 -0.55 8.43 8.13 1ajoA1 GLY 116 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 1ajoA1 GLY 116 HA3 0.04 0.08 0.55 -0.51 4.01 4.18 1ajoA1 VAL 117 H 0.06 0.18 0.17 -0.55 8.24 8.10 1ajoA1 VAL 117 HA 0.04 0.28 0.56 -0.75 4.13 4.25 1ajoA1 VAL 117 HB 0.13 -0.05 0.06 -0.04 2.12 2.22 1ajoA1 VAL 117 HG13 0.09 0.01 -0.02 -0.04 0.97 1.00 1ajoA1 VAL 117 HG23 -0.39 0.01 -0.20 -0.04 0.95 0.33 1ajoA1 PHE 118 H 0.14 0.27 -0.27 -0.55 8.34 7.93 1ajoA1 PHE 118 HA -0.15 0.13 0.58 -0.75 4.62 4.42 1ajoA1 PHE 118 HB2 -0.28 0.16 0.01 -0.04 3.15 3.00 1ajoA1 PHE 118 HB3 -0.42 -0.06 -0.13 -0.04 3.06 2.41 1ajoA1 PHE 118 HD2 -0.54 0.06 -0.06 -0.04 7.28 6.70 1ajoA1 PHE 118 HE2 -0.77 0.01 -0.14 -0.04 7.38 6.44 1ajoA1 PHE 118 HZ -0.48 0.02 -0.15 -0.04 7.32 6.66 1ajoA1 ASN 119 H 0.07 0.67 0.19 -0.55 8.53 8.91 1ajoA1 ASN 119 HA 0.01 0.13 0.25 -0.75 4.76 4.40 1ajoA1 ASN 119 HB2 0.04 -0.06 -0.27 -0.04 2.88 2.55 1ajoA1 ASN 119 HB3 0.02 0.04 -0.09 -0.04 2.79 2.72 1ajoA1 ASN 119 HD21 0.13 0.02 -0.02 -0.04 7.03 7.12 1ajoA1 ASN 119 HD22 0.10 0.02 -0.08 -0.04 7.74 7.73 1ajoA1 CYS 120 H -0.14 0.33 -0.03 -0.55 8.50 8.12 1ajoA1 CYS 120 HA -0.02 0.20 0.59 -0.75 4.58 4.59 1ajoA1 CYS 120 HB2 -0.06 0.04 -0.33 -0.04 2.97 2.57 1ajoA1 CYS 120 HB3 -0.00 0.07 -0.20 -0.04 2.97 2.79 1ajoA1 THR 121 H -0.13 0.65 0.36 -0.55 8.28 8.62 1ajoA1 THR 121 HA -0.39 0.14 0.82 -0.75 4.39 4.19 1ajoA1 THR 121 HB -0.08 -0.01 0.06 -0.04 4.32 4.25 1ajoA1 THR 121 HG23 -0.07 0.03 -0.26 -0.04 1.22 0.88 1ajoA1 TRP 122 H -0.52 0.52 0.25 -0.55 7.97 7.66 1ajoA1 TRP 122 HA -0.08 0.09 0.19 -0.75 4.62 4.06 1ajoA1 TRP 122 HB2 -0.39 -0.18 -0.16 -0.04 3.23 2.45 1ajoA1 TRP 122 HB3 -0.16 0.14 -0.23 -0.04 3.23 2.94 1ajoA1 TRP 122 HD1 -1.78 -0.02 -0.15 -0.04 7.22 5.23 1ajoA1 TRP 122 HE1 -0.31 -0.00 -0.14 -0.04 10.20 9.70 1ajoA1 TRP 122 HE3 -0.01 0.00 -0.58 -0.04 7.59 6.95 1ajoA1 TRP 122 HZ2 -0.59 0.00 -0.11 -0.04 7.44 6.70 1ajoA1 TRP 122 HZ3 0.19 0.17 -0.13 -0.04 7.13 7.31 1ajoA1 TRP 122 HH2 0.13 -0.01 -0.18 -0.04 7.19 7.09 1ajoA1 ARG 123 H 0.19 0.67 0.42 -0.55 8.46 9.18 1ajoA1 ARG 123 HA 0.08 0.07 1.08 -0.75 4.34 4.81 1ajoA1 ARG 123 HB2 0.06 0.03 0.12 -0.04 1.90 2.06 1ajoA1 ARG 123 HB3 0.05 -0.12 0.01 -0.04 1.80 1.70 1ajoA1 ARG 123 HG2 0.03 0.13 -0.25 -0.04 1.67 1.53 1ajoA1 ARG 123 HG3 0.03 -0.00 -0.05 -0.04 1.67 1.60 1ajoA1 ARG 123 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.18 1ajoA1 ARG 123 HD3 0.03 0.03 0.06 -0.04 3.22 3.30 1ajoA1 ALA 124 H 0.06 0.13 0.17 -0.55 8.40 8.22 1ajoA1 ALA 124 HA 0.02 0.11 0.32 -0.75 4.34 4.03 1ajoA1 ALA 124 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1ajoA1 ASN 125 H 0.03 0.01 -0.21 -0.55 8.53 7.82 1ajoA1 ASN 125 HA 0.02 0.13 0.44 -0.75 4.76 4.59 1ajoA1 ASN 125 HB2 0.03 -0.04 -0.06 -0.04 2.88 2.78 1ajoA1 ASN 125 HB3 0.03 0.04 -0.02 -0.04 2.79 2.80 1ajoA1 ASN 125 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 1ajoA1 ASN 125 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1ajoA1 ASN 126 H 0.04 0.33 -0.31 -0.55 8.53 8.05 1ajoA1 ASN 126 HA 0.04 0.14 0.73 -0.75 4.76 4.91 1ajoA1 ASN 126 HB2 0.07 0.17 0.09 -0.04 2.88 3.17 1ajoA1 ASN 126 HB3 0.05 -0.03 0.21 -0.04 2.79 2.98 1ajoA1 ASN 126 HD21 0.03 -0.17 -0.15 -0.04 7.03 6.70 1ajoA1 ASN 126 HD22 0.04 0.44 -0.20 -0.04 7.74 7.98 1ajoA1 VAL 127 H -0.04 0.41 -0.41 -0.55 8.24 7.65 1ajoA1 VAL 127 HA -0.18 0.15 0.91 -0.75 4.13 4.25 1ajoA1 VAL 127 HB -0.14 0.11 0.23 -0.04 2.12 2.28 1ajoA1 VAL 127 HG13 -0.56 -0.02 -0.13 -0.04 0.97 0.22 1ajoA1 VAL 127 HG23 -0.04 0.00 -0.06 -0.04 0.95 0.81 1ajoA1 ASN 128 H -0.27 0.64 0.23 -0.55 8.53 8.59 1ajoA1 ASN 128 HA -0.12 0.15 0.80 -0.75 4.76 4.83 1ajoA1 ASN 128 HB2 -0.10 0.05 -0.02 -0.04 2.88 2.77 1ajoA1 ASN 128 HB3 -0.05 -0.02 0.00 -0.04 2.79 2.68 1ajoA1 ASN 128 HD21 0.02 0.28 -0.07 -0.04 7.03 7.22 1ajoA1 ASN 128 HD22 0.01 -0.01 -0.21 -0.04 7.74 7.49 1ajoA1 PHE 129 H 0.10 0.19 0.15 -0.55 8.34 8.23 1ajoA1 PHE 129 HA -0.07 0.32 0.98 -0.75 4.62 5.10 1ajoA1 PHE 129 HB2 0.01 -0.08 0.13 -0.04 3.15 3.16 1ajoA1 PHE 129 HB3 0.01 0.26 -0.07 -0.04 3.06 3.22 1ajoA1 PHE 129 HD2 -0.01 0.15 -0.27 -0.04 7.28 7.12 1ajoA1 PHE 129 HE2 -0.08 -0.00 -0.22 -0.04 7.38 7.04 1ajoA1 PHE 129 HZ -0.31 -0.05 -0.20 -0.04 7.32 6.72 1ajoA1 THR 130 H 0.00 0.56 0.23 -0.55 8.28 8.52 1ajoA1 THR 130 HA 0.01 0.12 0.59 -0.75 4.39 4.36 1ajoA1 THR 130 HB -0.00 -0.08 0.13 -0.04 4.32 4.32 1ajoA1 THR 130 HG23 -0.05 0.07 -0.05 -0.04 1.22 1.15 1ajoA1 ASN 131 H 0.02 0.12 0.19 -0.55 8.53 8.31 1ajoA1 ASN 131 HA 0.05 0.19 0.51 -0.75 4.76 4.75 1ajoA1 ASN 131 HB2 0.02 -0.04 0.16 -0.04 2.88 2.98 1ajoA1 ASN 131 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 1ajoA1 ASN 131 HD21 0.02 0.03 0.04 -0.04 7.03 7.07 1ajoA1 ASN 131 HD22 0.01 -0.04 0.09 -0.04 7.74 7.76 1ajoA1 ASP 132 H 0.02 0.00 -0.11 -0.55 8.40 7.77 1ajoA1 ASP 132 HA 0.03 0.19 0.57 -0.75 4.63 4.67 1ajoA1 ASP 132 HB2 0.00 0.05 0.15 -0.04 2.71 2.88 1ajoA1 ASP 132 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 1ajoA1 GLY 133 H 0.07 0.23 -0.83 -0.55 8.43 7.35 1ajoA1 GLY 133 HA2 0.14 0.17 0.28 -0.51 4.01 4.10 1ajoA1 GLY 133 HA3 0.11 0.01 0.34 -0.51 4.01 3.97 1ajoA1 LYS 134 H 0.08 -0.06 0.06 -0.55 8.42 7.95 1ajoA1 LYS 134 HA 0.12 0.38 1.15 -0.75 4.32 5.22 1ajoA1 LYS 134 HB2 0.02 -0.16 -0.08 -0.04 1.87 1.61 1ajoA1 LYS 134 HB3 0.07 0.04 -0.08 -0.04 1.79 1.78 1ajoA1 LYS 134 HG2 -0.09 0.05 -0.16 -0.04 1.46 1.23 1ajoA1 LYS 134 HG3 -0.01 -0.02 -0.49 -0.04 1.46 0.90 1ajoA1 LYS 134 HD2 0.03 -0.09 -0.13 -0.04 1.69 1.46 1ajoA1 LYS 134 HD3 0.17 -0.00 -0.15 -0.04 1.68 1.67 1ajoA1 LYS 134 HE2 -0.31 -0.00 -0.10 -0.04 2.99 2.53 1ajoA1 LYS 134 HE3 -0.11 0.07 -0.12 -0.04 2.99 2.79 1ajoA1 LEU 135 H -0.10 0.75 0.32 -0.55 8.37 8.80 1ajoA1 LEU 135 HA -0.70 0.14 0.76 -0.75 4.35 3.80 1ajoA1 LEU 135 HB2 -1.45 0.05 0.10 -0.04 1.64 0.31 1ajoA1 LEU 135 HB3 -0.52 -0.11 0.13 -0.04 1.64 1.11 1ajoA1 LEU 135 HG -1.42 -0.04 -0.07 -0.04 1.64 0.08 1ajoA1 LEU 135 HD13 -0.73 -0.02 -0.13 -0.04 0.93 0.02 1ajoA1 LEU 135 HD23 -1.22 0.00 -0.09 -0.04 0.89 -0.46 1ajoA1 LYS 136 H -0.44 0.78 0.31 -0.55 8.42 8.50 1ajoA1 LYS 136 HA -0.04 0.25 1.00 -0.75 4.32 4.77 1ajoA1 LYS 136 HB2 -0.10 -0.04 -0.20 -0.04 1.87 1.49 1ajoA1 LYS 136 HB3 -0.15 -0.04 -0.02 -0.04 1.79 1.54 1ajoA1 LYS 136 HG2 -0.04 -0.04 -0.25 -0.04 1.46 1.10 1ajoA1 LYS 136 HG3 0.03 0.11 -0.11 -0.04 1.46 1.45 1ajoA1 LYS 136 HD2 -0.26 0.01 -0.14 -0.04 1.69 1.26 1ajoA1 LYS 136 HD3 -0.15 -0.04 -0.13 -0.04 1.68 1.32 1ajoA1 LYS 136 HE2 -0.26 -0.04 -0.12 -0.04 2.99 2.53 1ajoA1 LYS 136 HE3 -0.72 0.01 -0.15 -0.04 2.99 2.10 1ajoA1 LEU 137 H 0.06 0.65 0.31 -0.55 8.37 8.85 1ajoA1 LEU 137 HA -0.02 0.24 0.90 -0.75 4.35 4.71 1ajoA1 LEU 137 HB2 0.14 -0.06 0.09 -0.04 1.64 1.77 1ajoA1 LEU 137 HB3 0.10 -0.00 -0.06 -0.04 1.64 1.64 1ajoA1 LEU 137 HG 0.08 0.03 -0.15 -0.04 1.64 1.57 1ajoA1 LEU 137 HD13 0.07 0.01 -0.28 -0.04 0.93 0.69 1ajoA1 LEU 137 HD23 -0.20 -0.01 -0.19 -0.04 0.89 0.45 1ajoA1 GLY 138 H 0.05 0.57 0.34 -0.55 8.43 8.84 1ajoA1 GLY 138 HA2 -0.11 0.38 1.14 -0.51 4.01 4.91 1ajoA1 GLY 138 HA3 -0.03 -0.02 0.23 -0.51 4.01 3.68 1ajoA1 LEU 139 H -0.23 0.57 0.23 -0.55 8.37 8.39 1ajoA1 LEU 139 HA -0.01 0.29 1.01 -0.75 4.35 4.90 1ajoA1 LEU 139 HB2 -0.07 -0.04 -0.05 -0.04 1.64 1.44 1ajoA1 LEU 139 HB3 -0.12 -0.07 0.22 -0.04 1.64 1.62 1ajoA1 LEU 139 HG -0.07 0.05 -0.03 -0.04 1.64 1.55 1ajoA1 LEU 139 HD13 -0.09 0.03 -0.01 -0.04 0.93 0.82 1ajoA1 LEU 139 HD23 -0.35 -0.03 -0.17 -0.04 0.89 0.30 1ajoA1 THR 140 H 0.03 0.46 0.21 -0.55 8.28 8.43 1ajoA1 THR 140 HA 0.01 0.13 0.70 -0.75 4.39 4.48 1ajoA1 THR 140 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 1ajoA1 THR 140 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 1ajoA1 SER 141 H 0.04 0.25 0.13 -0.55 8.46 8.33 1ajoA1 SER 141 HA -0.03 0.18 0.99 -0.75 4.49 4.87 1ajoA1 SER 141 HB2 0.18 0.04 -0.13 -0.04 3.95 3.99 1ajoA1 SER 141 HB3 0.03 -0.02 0.06 -0.04 3.93 3.95 1ajoA1 SER 142 H -0.10 0.26 0.12 -0.55 8.46 8.20 1ajoA1 SER 142 HA -0.02 0.18 0.86 -0.75 4.49 4.76 1ajoA1 SER 142 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.91 1ajoA1 SER 142 HB3 -0.02 -0.03 -0.02 -0.04 3.93 3.82 1ajoA1 ALA 143 H -0.14 0.38 0.14 -0.55 8.40 8.24 1ajoA1 ALA 143 HA -0.02 0.10 0.47 -0.75 4.34 4.14 1ajoA1 ALA 143 HB3 -0.04 0.03 -0.09 -0.04 1.41 1.27 1ajoA1 TYR 144 H 0.09 0.13 0.09 -0.55 8.29 8.05 1ajoA1 TYR 144 HA -0.10 0.04 0.30 -0.75 4.56 4.05 1ajoA1 TYR 144 HB2 -0.05 0.01 0.11 -0.04 3.06 3.10 1ajoA1 TYR 144 HB3 -0.05 0.01 0.09 -0.04 2.98 2.99 1ajoA1 TYR 144 HD2 -0.03 0.00 -0.05 -0.04 7.15 7.03 1ajoA1 TYR 144 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 1ajoA1 ASN 145 H -0.77 0.11 0.15 -0.55 8.53 7.47 1ajoA1 ASN 145 HA -0.61 0.02 0.28 -0.75 4.76 3.70 1ajoA1 ASN 145 HB2 -0.50 0.02 -0.24 -0.04 2.88 2.11 1ajoA1 ASN 145 HB3 -0.21 0.01 0.25 -0.04 2.79 2.79 1ajoA1 ASN 145 HD21 -0.12 0.00 -0.01 -0.04 7.03 6.86 1ajoA1 ASN 145 HD22 -0.14 0.01 -0.02 -0.04 7.74 7.55 1ajoA1 LYS 146 H -0.61 0.43 -0.26 -0.55 8.42 7.42 1ajoA1 LYS 146 HA -0.29 0.18 0.88 -0.75 4.32 4.33 1ajoA1 LYS 146 HB2 -0.20 -0.09 0.00 -0.04 1.87 1.55 1ajoA1 LYS 146 HB3 -0.15 -0.03 -0.02 -0.04 1.79 1.56 1ajoA1 LYS 146 HG2 -0.13 0.08 -0.12 -0.04 1.46 1.25 1ajoA1 LYS 146 HG3 -0.12 0.16 -0.27 -0.04 1.46 1.19 1ajoA1 LYS 146 HD2 -0.06 -0.03 -0.10 -0.04 1.69 1.46 1ajoA1 LYS 146 HD3 -0.07 -0.03 -0.07 -0.04 1.68 1.46 1ajoA1 LYS 146 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.85 1ajoA1 LYS 146 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1ajoA1 PHE 147 H -0.06 0.23 0.15 -0.55 8.34 8.11 1ajoA1 PHE 147 HA -0.02 0.25 1.12 -0.75 4.62 5.22 1ajoA1 PHE 147 HB2 -0.04 0.12 0.17 -0.04 3.15 3.35 1ajoA1 PHE 147 HB3 -0.03 0.05 0.08 -0.04 3.06 3.13 1ajoA1 PHE 147 HD2 0.04 0.14 -0.11 -0.04 7.28 7.31 1ajoA1 PHE 147 HE2 0.00 0.09 -0.13 -0.04 7.38 7.31 1ajoA1 PHE 147 HZ -0.13 -0.04 -0.07 -0.04 7.32 7.04 1ajoA1 ASP 148 H 0.11 0.67 0.32 -0.55 8.40 8.95 1ajoA1 ASP 148 HA -0.02 0.20 1.10 -0.75 4.63 5.16 1ajoA1 ASP 148 HB2 0.03 -0.09 0.02 -0.04 2.71 2.63 1ajoA1 ASP 148 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 1ajoA1 CYS 149 H -0.00 0.55 0.22 -0.55 8.50 8.72 1ajoA1 CYS 149 HA 0.10 0.32 0.96 -0.75 4.58 5.20 1ajoA1 CYS 149 HB2 0.21 0.43 0.34 -0.04 2.97 3.91 1ajoA1 CYS 149 HB3 0.02 -0.06 -0.15 -0.04 2.97 2.74 1ajoA1 ALA 150 H 0.42 0.41 0.29 -0.55 8.40 8.98 1ajoA1 ALA 150 HA 0.31 0.05 0.81 -0.75 4.34 4.76 1ajoA1 ALA 150 HB3 0.10 0.02 -0.04 -0.04 1.41 1.45 1ajoA1 GLU 151 H -0.02 0.26 0.13 -0.55 8.60 8.43 1ajoA1 GLU 151 HA -0.12 0.29 0.83 -0.75 4.29 4.54 1ajoA1 GLU 151 HB2 -1.65 0.01 -0.02 -0.04 2.09 0.39 1ajoA1 GLU 151 HB3 -1.17 -0.11 0.08 -0.04 1.99 0.75 1ajoA1 GLU 151 HG2 -0.36 -0.00 -0.36 -0.04 2.34 1.58 1ajoA1 GLU 151 HG3 -0.27 0.11 -0.11 -0.04 2.34 2.02 1ajoA1 TYR 152 H 0.02 0.66 0.34 -0.55 8.29 8.75 1ajoA1 TYR 152 HA -0.03 0.23 1.04 -0.75 4.56 5.04 1ajoA1 TYR 152 HB2 -0.19 -0.04 -0.00 -0.04 3.06 2.78 1ajoA1 TYR 152 HB3 -0.21 -0.02 0.07 -0.04 2.98 2.78 1ajoA1 TYR 152 HD2 -0.29 0.01 -0.09 -0.04 7.15 6.74 1ajoA1 TYR 152 HE2 -0.28 -0.02 -0.17 -0.04 6.85 6.34 1ajoA1 ARG 153 H -0.09 0.47 0.33 -0.55 8.46 8.62 1ajoA1 ARG 153 HA 0.20 0.21 1.08 -0.75 4.34 5.07 1ajoA1 ARG 153 HB2 -0.03 0.10 -0.01 -0.04 1.90 1.92 1ajoA1 ARG 153 HB3 -0.08 -0.07 -0.26 -0.04 1.80 1.35 1ajoA1 ARG 153 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.57 1ajoA1 ARG 153 HG3 -0.01 0.11 -0.16 -0.04 1.67 1.57 1ajoA1 ARG 153 HD2 -0.04 0.02 -0.17 -0.04 3.22 2.99 1ajoA1 ARG 153 HD3 -0.15 -0.08 -0.22 -0.04 3.22 2.74 1ajoA1 SER 154 H 0.04 0.61 0.37 -0.55 8.46 8.93 1ajoA1 SER 154 HA -0.66 0.17 0.67 -0.75 4.49 3.91 1ajoA1 SER 154 HB2 -0.55 -0.02 0.26 -0.04 3.95 3.60 1ajoA1 SER 154 HB3 -0.56 -0.05 0.27 -0.04 3.93 3.55 1ajoA1 THR 155 H -0.36 0.51 0.25 -0.55 8.28 8.14 1ajoA1 THR 155 HA -0.09 0.11 0.68 -0.75 4.39 4.34 1ajoA1 THR 155 HB -0.10 -0.04 0.02 -0.04 4.32 4.17 1ajoA1 THR 155 HG23 -0.05 -0.01 -0.28 -0.04 1.22 0.84 1ajoA1 ASN 156 H -0.30 0.00 0.11 -0.55 8.53 7.79 1ajoA1 ASN 156 HA -0.24 0.16 0.69 -0.75 4.76 4.61 1ajoA1 ASN 156 HB2 -0.46 -0.05 0.08 -0.04 2.88 2.40 1ajoA1 ASN 156 HB3 -0.51 0.09 0.10 -0.04 2.79 2.43 1ajoA1 ASN 156 HD21 -0.14 0.01 -0.03 -0.04 7.03 6.82 1ajoA1 ASN 156 HD22 -0.18 0.04 0.01 -0.04 7.74 7.57 1ajoA1 ILE 157 H -0.33 0.10 0.13 -0.55 8.25 7.60 1ajoA1 ILE 157 HA -0.22 0.29 0.73 -0.75 4.18 4.23 1ajoA1 ILE 157 HB -0.09 -0.00 -0.29 -0.04 1.89 1.47 1ajoA1 ILE 157 HG12 -0.15 -0.02 0.03 -0.04 1.49 1.32 1ajoA1 ILE 157 HG13 -0.17 -0.04 -0.06 -0.04 1.21 0.89 1ajoA1 ILE 157 HG23 -0.12 -0.00 -0.22 -0.04 0.93 0.55 1ajoA1 ILE 157 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.68 1ajoA1 TYR 158 H 0.07 0.62 0.29 -0.55 8.29 8.71 1ajoA1 TYR 158 HA -0.02 0.12 0.87 -0.75 4.56 4.77 1ajoA1 TYR 158 HB2 0.02 0.01 0.02 -0.04 3.06 3.06 1ajoA1 TYR 158 HB3 -0.73 0.01 -0.01 -0.04 2.98 2.21 1ajoA1 TYR 158 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 1ajoA1 TYR 158 HE2 -0.11 0.00 -0.03 -0.04 6.85 6.67 1ajoA1 GLY 159 H 0.20 0.10 0.07 -0.55 8.43 8.26 1ajoA1 GLY 159 HA2 -0.12 0.16 0.69 -0.51 4.01 4.24 1ajoA1 GLY 159 HA3 -0.12 -0.04 0.37 -0.51 4.01 3.71 1ajoA1 TYR 160 H -0.42 0.04 0.12 -0.55 8.29 7.49 1ajoA1 TYR 160 HA -0.68 0.15 0.38 -0.75 4.56 3.66 1ajoA1 TYR 160 HB2 -0.24 -0.13 0.13 -0.04 3.06 2.79 1ajoA1 TYR 160 HB3 -0.30 0.07 0.15 -0.04 2.98 2.86 1ajoA1 TYR 160 HD2 -0.85 0.01 -0.18 -0.04 7.15 6.09 1ajoA1 TYR 160 HE2 -0.29 0.13 -0.13 -0.04 6.85 6.52 1ajoA1 GLY 161 H 0.27 0.78 0.46 -0.55 8.43 9.39 1ajoA1 GLY 161 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 1ajoA1 GLY 161 HA3 0.03 0.17 0.77 -0.51 4.01 4.47 1ajoA1 LEU 162 H -0.13 0.52 0.31 -0.55 8.37 8.52 1ajoA1 LEU 162 HA 0.18 0.16 1.09 -0.75 4.35 5.02 1ajoA1 LEU 162 HB2 0.02 -0.01 0.10 -0.04 1.64 1.70 1ajoA1 LEU 162 HB3 -0.07 -0.06 0.22 -0.04 1.64 1.69 1ajoA1 LEU 162 HG 0.04 0.04 -0.29 -0.04 1.64 1.39 1ajoA1 LEU 162 HD13 0.09 0.02 -0.11 -0.04 0.93 0.89 1ajoA1 LEU 162 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.71 1ajoA1 TYR 163 H 0.21 0.73 0.41 -0.55 8.29 9.09 1ajoA1 TYR 163 HA 0.14 0.20 1.04 -0.75 4.56 5.19 1ajoA1 TYR 163 HB2 -0.99 0.00 0.23 -0.04 3.06 2.26 1ajoA1 TYR 163 HB3 -0.05 -0.01 -0.02 -0.04 2.98 2.85 1ajoA1 TYR 163 HD2 0.23 0.05 -0.07 -0.04 7.15 7.32 1ajoA1 TYR 163 HE2 0.34 0.03 -0.12 -0.04 6.85 7.06 1ajoA1 GLU 164 H 0.15 0.79 0.45 -0.55 8.60 9.45 1ajoA1 GLU 164 HA 0.08 0.34 1.36 -0.75 4.29 5.31 1ajoA1 GLU 164 HB2 0.40 -0.07 0.03 -0.04 2.09 2.41 1ajoA1 GLU 164 HB3 0.24 0.00 0.02 -0.04 1.99 2.21 1ajoA1 GLU 164 HG2 0.12 0.03 -0.22 -0.04 2.34 2.23 1ajoA1 GLU 164 HG3 0.10 -0.01 -0.32 -0.04 2.34 2.07 1ajoA1 VAL 165 H -0.09 0.65 0.42 -0.55 8.24 8.67 1ajoA1 VAL 165 HA -0.35 0.24 1.04 -0.75 4.13 4.31 1ajoA1 VAL 165 HB -1.11 -0.00 -0.17 -0.04 2.12 0.80 1ajoA1 VAL 165 HG13 -0.27 0.00 -0.03 -0.04 0.97 0.63 1ajoA1 VAL 165 HG23 0.03 0.03 -0.10 -0.04 0.95 0.86 1ajoA1 SER 166 H -0.90 0.50 0.35 -0.55 8.46 7.87 1ajoA1 SER 166 HA -0.29 0.35 1.17 -0.75 4.49 4.96 1ajoA1 SER 166 HB2 -1.63 -0.01 0.08 -0.04 3.95 2.35 1ajoA1 SER 166 HB3 -0.99 -0.16 0.30 -0.04 3.93 3.04 1ajoA1 MET 167 H 0.13 0.48 0.37 -0.55 8.47 8.90 1ajoA1 MET 167 HA -0.04 0.12 0.84 -0.75 4.52 4.68 1ajoA1 MET 167 HB2 -0.65 0.11 0.10 -0.04 2.15 1.67 1ajoA1 MET 167 HB3 -0.08 -0.05 -0.17 -0.04 2.03 1.69 1ajoA1 MET 167 HG2 0.16 -0.02 -0.09 -0.04 2.63 2.64 1ajoA1 MET 167 HG3 -0.29 0.03 -0.31 -0.04 2.56 1.95 1ajoA1 MET 167 HE3 -0.11 -0.00 -0.24 -0.04 2.10 1.71 1ajoA1 LYS 168 H -0.56 0.64 0.25 -0.55 8.42 8.19 1ajoA1 LYS 168 HA -0.45 0.34 0.85 -0.75 4.32 4.31 1ajoA1 LYS 168 HB2 -1.45 -0.07 -0.28 -0.04 1.87 0.03 1ajoA1 LYS 168 HB3 -0.72 -0.14 0.13 -0.04 1.79 1.01 1ajoA1 LYS 168 HG2 -0.30 -0.01 -0.12 -0.04 1.46 0.99 1ajoA1 LYS 168 HG3 -0.33 0.19 0.05 -0.04 1.46 1.33 1ajoA1 LYS 168 HD2 -0.17 0.33 -0.21 -0.04 1.69 1.59 1ajoA1 LYS 168 HD3 -0.35 -0.17 -0.30 -0.04 1.68 0.82 1ajoA1 LYS 168 HE2 -0.03 -0.04 -0.10 -0.04 2.99 2.77 1ajoA1 LYS 168 HE3 -0.43 -0.09 -0.12 -0.04 2.99 2.31 1ajoA1 PRO 169 HA -0.29 -0.02 0.63 -0.51 4.44 4.25 1ajoA1 PRO 169 HB2 -0.27 0.12 -0.04 -0.04 2.28 2.06 1ajoA1 PRO 169 HB3 -0.67 -0.02 0.06 -0.04 2.02 1.35 1ajoA1 PRO 169 HG2 -0.36 -0.02 -0.21 -0.04 2.03 1.40 1ajoA1 PRO 169 HG3 -0.99 0.02 -0.04 -0.04 2.03 0.98 1ajoA1 PRO 169 HD2 -0.40 0.46 0.04 -0.04 3.68 3.75 1ajoA1 PRO 169 HD3 -0.82 0.10 0.02 -0.04 3.65 2.91 1ajoA1 ALA 170 H -0.14 0.01 0.15 -0.55 8.40 7.88 1ajoA1 ALA 170 HA -0.10 0.19 0.67 -0.75 4.34 4.35 1ajoA1 ALA 170 HB3 -0.09 0.00 -0.13 -0.04 1.41 1.15 1ajoA1 LYS 171 H -0.08 0.20 0.17 -0.55 8.42 8.16 1ajoA1 LYS 171 HA -0.10 0.19 1.01 -0.75 4.32 4.66 1ajoA1 LYS 171 HB2 -0.08 -0.01 -0.01 -0.04 1.87 1.73 1ajoA1 LYS 171 HB3 -0.06 0.00 0.17 -0.04 1.79 1.86 1ajoA1 LYS 171 HG2 -0.06 0.01 -0.23 -0.04 1.46 1.14 1ajoA1 LYS 171 HG3 -0.07 0.02 -0.01 -0.04 1.46 1.36 1ajoA1 LYS 171 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.50 1ajoA1 LYS 171 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1ajoA1 LYS 171 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.89 1ajoA1 LYS 171 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.89 1ajoA1 ASN 172 H -0.11 0.40 0.03 -0.55 8.53 8.31 1ajoA1 ASN 172 HA -0.06 0.00 0.40 -0.75 4.76 4.34 1ajoA1 ASN 172 HB2 -0.06 0.11 -0.33 -0.04 2.88 2.57 1ajoA1 ASN 172 HB3 -0.06 -0.01 -0.18 -0.04 2.79 2.50 1ajoA1 ASN 172 HD21 -0.06 -0.19 0.01 -0.04 7.03 6.75 1ajoA1 ASN 172 HD22 0.06 0.46 -0.09 -0.04 7.74 8.13 1ajoA1 THR 173 H -0.06 0.08 0.09 -0.55 8.28 7.84 1ajoA1 THR 173 HA -0.11 0.04 0.42 -0.75 4.39 3.98 1ajoA1 THR 173 HB -0.07 0.00 0.18 -0.04 4.32 4.39 1ajoA1 THR 173 HG23 -0.06 -0.02 0.05 -0.04 1.22 1.15 1ajoA1 GLY 174 H -0.16 0.48 0.14 -0.55 8.43 8.34 1ajoA1 GLY 174 HA2 -0.18 0.21 0.05 -0.51 4.01 3.58 1ajoA1 GLY 174 HA3 -0.04 -0.11 -0.09 -0.51 4.01 3.26 1ajoA1 ILE 175 H -0.31 0.25 -0.10 -0.55 8.25 7.55 1ajoA1 ILE 175 HA -0.62 0.22 1.26 -0.75 4.18 4.28 1ajoA1 ILE 175 HB -0.42 0.03 0.06 -0.04 1.89 1.52 1ajoA1 ILE 175 HG12 -0.22 0.32 -0.10 -0.04 1.49 1.45 1ajoA1 ILE 175 HG13 -0.28 -0.10 -0.36 -0.04 1.21 0.42 1ajoA1 ILE 175 HG23 -0.41 0.03 -0.23 -0.04 0.93 0.28 1ajoA1 ILE 175 HD13 -0.16 -0.02 -0.30 -0.04 0.88 0.36 1ajoA1 VAL 176 H -0.83 0.52 0.35 -0.55 8.24 7.73 1ajoA1 VAL 176 HA -0.45 0.31 1.06 -0.75 4.13 4.30 1ajoA1 VAL 176 HB -1.93 -0.06 -0.02 -0.04 2.12 0.07 1ajoA1 VAL 176 HG13 -0.10 -0.01 -0.33 -0.04 0.97 0.49 1ajoA1 VAL 176 HG23 -1.00 -0.01 -0.29 -0.04 0.95 -0.40 1ajoA1 SER 177 H -0.09 0.57 0.36 -0.55 8.46 8.76 1ajoA1 SER 177 HA 0.07 0.28 1.10 -0.75 4.49 5.19 1ajoA1 SER 177 HB2 0.06 -0.01 0.18 -0.04 3.95 4.14 1ajoA1 SER 177 HB3 0.07 0.05 0.20 -0.04 3.93 4.20 1ajoA1 SER 178 H 0.39 0.44 0.36 -0.55 8.46 9.11 1ajoA1 SER 178 HA 0.36 0.25 1.14 -0.75 4.49 5.48 1ajoA1 SER 178 HB2 0.37 0.08 0.01 -0.04 3.95 4.36 1ajoA1 SER 178 HB3 0.32 -0.07 -0.29 -0.04 3.93 3.85 1ajoA1 PHE 179 H 0.54 0.71 0.39 -0.55 8.34 9.43 1ajoA1 PHE 179 HA 0.37 0.21 0.85 -0.75 4.62 5.29 1ajoA1 PHE 179 HB2 0.46 0.01 -0.03 -0.04 3.15 3.55 1ajoA1 PHE 179 HB3 0.41 -0.04 0.13 -0.04 3.06 3.52 1ajoA1 PHE 179 HD2 0.35 -0.02 -0.08 -0.04 7.28 7.49 1ajoA1 PHE 179 HE2 0.15 -0.02 -0.14 -0.04 7.38 7.32 1ajoA1 PHE 179 HZ 0.29 -0.02 -0.13 -0.04 7.32 7.42 1ajoA1 PHE 180 H -0.42 0.62 0.39 -0.55 8.34 8.38 1ajoA1 PHE 180 HA 0.09 0.15 0.77 -0.75 4.62 4.87 1ajoA1 PHE 180 HB2 0.14 0.14 0.11 -0.04 3.15 3.50 1ajoA1 PHE 180 HB3 0.20 -0.04 -0.05 -0.04 3.06 3.13 1ajoA1 PHE 180 HD2 0.22 0.05 -0.41 -0.04 7.28 7.10 1ajoA1 PHE 180 HE2 0.07 -0.05 -0.31 -0.04 7.38 7.06 1ajoA1 PHE 180 HZ -0.01 -0.02 -0.25 -0.04 7.32 6.99 1ajoA1 THR 181 H 0.11 0.46 0.39 -0.55 8.28 8.68 1ajoA1 THR 181 HA -0.08 0.35 1.08 -0.75 4.39 4.98 1ajoA1 THR 181 HB -0.10 0.02 -0.03 -0.04 4.32 4.17 1ajoA1 THR 181 HG23 -0.20 0.00 -0.12 -0.04 1.22 0.86 1ajoA1 TYR 182 H 0.06 0.54 0.29 -0.55 8.29 8.63 1ajoA1 TYR 182 HA 0.19 0.20 0.88 -0.75 4.56 5.08 1ajoA1 TYR 182 HB2 0.50 0.03 -0.35 -0.04 3.06 3.19 1ajoA1 TYR 182 HB3 0.07 -0.00 -0.14 -0.04 2.98 2.87 1ajoA1 TYR 182 HD2 0.24 0.00 -0.24 -0.04 7.15 7.11 1ajoA1 TYR 182 HE2 -0.11 -0.06 -0.20 -0.04 6.85 6.44 1ajoA1 THR 183 H -0.48 0.55 0.33 -0.55 8.28 8.13 1ajoA1 THR 183 HA -0.33 0.07 0.49 -0.75 4.39 3.87 1ajoA1 THR 183 HB -0.11 0.11 0.07 -0.04 4.32 4.35 1ajoA1 THR 183 HG23 -0.03 0.05 -0.09 -0.04 1.22 1.11 1ajoA1 GLY 184 H 0.09 0.21 0.11 -0.55 8.43 8.29 1ajoA1 GLY 184 HA2 0.03 0.16 -0.06 -0.51 4.01 3.64 1ajoA1 GLY 184 HA3 -0.09 0.03 0.35 -0.51 4.01 3.80 1ajoA1 PRO 185 HA 0.02 0.13 0.36 -0.51 4.44 4.44 1ajoA1 PRO 185 HB2 -0.03 0.05 0.07 -0.04 2.28 2.33 1ajoA1 PRO 185 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1ajoA1 PRO 185 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 1ajoA1 PRO 185 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 1ajoA1 PRO 185 HD2 -0.04 0.10 0.16 -0.04 3.68 3.86 1ajoA1 PRO 185 HD3 0.08 0.09 0.10 -0.04 3.65 3.88 1ajoA1 ALA 186 H -0.03 0.09 -0.26 -0.55 8.40 7.65 1ajoA1 ALA 186 HA -0.13 0.09 0.34 -0.75 4.34 3.89 1ajoA1 ALA 186 HB3 -0.24 0.01 -0.01 -0.04 1.41 1.12 1ajoA1 HIS 187 H 0.04 0.52 -0.22 -0.55 8.41 8.20 1ajoA1 HIS 187 HA -0.00 0.22 0.86 -0.75 4.63 4.96 1ajoA1 HIS 187 HB2 -0.01 -0.08 0.09 -0.04 3.26 3.23 1ajoA1 HIS 187 HB3 -0.00 0.06 0.15 -0.04 3.20 3.36 1ajoA1 HIS 187 HD2 0.10 -0.18 -0.10 -0.04 6.97 6.75 1ajoA1 HIS 187 HE1 0.03 0.04 -0.11 -0.04 7.75 7.67 1ajoA1 GLY 188 H 0.01 0.39 -0.16 -0.55 8.43 8.12 1ajoA1 GLY 188 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 1ajoA1 GLY 188 HA3 0.02 0.08 0.54 -0.51 4.01 4.14 1ajoA1 THR 189 H 0.05 0.23 -0.18 -0.55 8.28 7.84 1ajoA1 THR 189 HA 0.03 0.23 0.86 -0.75 4.39 4.76 1ajoA1 THR 189 HB 0.03 -0.12 0.10 -0.04 4.32 4.29 1ajoA1 THR 189 HG23 0.03 0.05 -0.25 -0.04 1.22 1.01 1ajoA1 GLN 190 H 0.05 0.11 0.05 -0.55 8.47 8.13 1ajoA1 GLN 190 HA 0.09 0.13 0.40 -0.75 4.36 4.22 1ajoA1 GLN 190 HB2 0.07 -0.08 0.08 -0.04 2.15 2.19 1ajoA1 GLN 190 HB3 0.05 0.07 0.05 -0.04 2.02 2.16 1ajoA1 GLN 190 HG2 0.05 0.01 0.00 -0.04 2.40 2.42 1ajoA1 GLN 190 HG3 0.06 -0.06 -0.34 -0.04 2.39 2.01 1ajoA1 GLN 190 HE21 0.05 0.10 -0.07 -0.04 6.97 7.01 1ajoA1 GLN 190 HE22 0.05 -0.17 -0.08 -0.04 7.69 7.45 1ajoA1 TRP 191 H 0.22 0.08 0.09 -0.55 7.97 7.80 1ajoA1 TRP 191 HA -0.15 0.41 0.68 -0.75 4.62 4.80 1ajoA1 TRP 191 HB2 -0.04 0.03 0.11 -0.04 3.23 3.28 1ajoA1 TRP 191 HB3 -0.03 -0.19 0.18 -0.04 3.23 3.15 1ajoA1 TRP 191 HD1 -0.20 0.29 -0.12 -0.04 7.22 7.14 1ajoA1 TRP 191 HE1 0.20 0.02 -0.17 -0.04 10.20 10.20 1ajoA1 TRP 191 HE3 -0.08 -0.10 0.02 -0.04 7.59 7.39 1ajoA1 TRP 191 HZ2 -0.73 0.01 -0.11 -0.04 7.44 6.58 1ajoA1 TRP 191 HZ3 -0.19 0.10 -0.00 -0.04 7.13 7.00 1ajoA1 TRP 191 HH2 -0.55 0.02 -0.05 -0.04 7.19 6.58 1ajoA1 ASP 192 H 0.06 0.48 0.19 -0.55 8.40 8.58 1ajoA1 ASP 192 HA -0.07 0.26 0.87 -0.75 4.63 4.93 1ajoA1 ASP 192 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 1ajoA1 ASP 192 HB3 -0.03 0.09 -0.04 -0.04 2.70 2.67 1ajoA1 GLU 193 H -0.02 0.55 0.34 -0.55 8.60 8.92 1ajoA1 GLU 193 HA 0.07 0.23 0.77 -0.75 4.29 4.61 1ajoA1 GLU 193 HB2 0.63 0.01 -0.14 -0.04 2.09 2.54 1ajoA1 GLU 193 HB3 0.47 -0.10 -0.08 -0.04 1.99 2.24 1ajoA1 GLU 193 HG2 0.37 -0.09 -0.45 -0.04 2.34 2.14 1ajoA1 GLU 193 HG3 0.52 0.26 -0.03 -0.04 2.34 3.05 1ajoA1 ILE 194 H -0.05 0.37 0.29 -0.55 8.25 8.31 1ajoA1 ILE 194 HA -0.04 0.22 1.14 -0.75 4.18 4.75 1ajoA1 ILE 194 HB -0.87 -0.08 0.12 -0.04 1.89 1.03 1ajoA1 ILE 194 HG12 -0.64 0.05 -0.03 -0.04 1.49 0.83 1ajoA1 ILE 194 HG13 -0.57 -0.07 -0.49 -0.04 1.21 0.03 1ajoA1 ILE 194 HG23 -0.93 0.01 -0.08 -0.04 0.93 -0.11 1ajoA1 ILE 194 HD13 -1.68 0.01 -0.12 -0.04 0.88 -0.95 1ajoA1 ASP 195 H 0.22 0.83 0.35 -0.55 8.40 9.25 1ajoA1 ASP 195 HA 0.33 0.24 1.30 -0.75 4.63 5.74 1ajoA1 ASP 195 HB2 0.18 -0.08 -0.10 -0.04 2.71 2.67 1ajoA1 ASP 195 HB3 0.21 0.03 -0.26 -0.04 2.70 2.64 1ajoA1 ILE 196 H 0.47 0.68 0.38 -0.55 8.25 9.23 1ajoA1 ILE 196 HA 0.37 0.21 0.92 -0.75 4.18 4.92 1ajoA1 ILE 196 HB 0.60 0.00 0.24 -0.04 1.89 2.69 1ajoA1 ILE 196 HG12 0.84 0.04 0.00 -0.04 1.49 2.33 1ajoA1 ILE 196 HG13 0.92 -0.03 -0.32 -0.04 1.21 1.74 1ajoA1 ILE 196 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 1ajoA1 ILE 196 HD13 0.74 -0.02 -0.15 -0.04 0.88 1.41 1ajoA1 GLU 197 H -0.10 0.76 0.30 -0.55 8.60 9.02 1ajoA1 GLU 197 HA 0.06 0.25 1.24 -0.75 4.29 5.09 1ajoA1 GLU 197 HB2 0.07 -0.00 0.00 -0.04 2.09 2.11 1ajoA1 GLU 197 HB3 0.03 -0.01 -0.15 -0.04 1.99 1.82 1ajoA1 GLU 197 HG2 0.20 0.01 -0.14 -0.04 2.34 2.36 1ajoA1 GLU 197 HG3 0.18 -0.04 -0.42 -0.04 2.34 2.02 1ajoA1 PHE 198 H 0.10 0.78 0.36 -0.55 8.34 9.03 1ajoA1 PHE 198 HA -0.15 0.13 0.96 -0.75 4.62 4.81 1ajoA1 PHE 198 HB2 -0.13 -0.05 0.27 -0.04 3.15 3.20 1ajoA1 PHE 198 HB3 -0.15 0.06 0.01 -0.04 3.06 2.94 1ajoA1 PHE 198 HD2 -0.12 0.11 0.01 -0.04 7.28 7.24 1ajoA1 PHE 198 HE2 -0.28 0.00 -0.08 -0.04 7.38 6.98 1ajoA1 PHE 198 HZ -2.08 -0.01 -0.06 -0.04 7.32 5.13 1ajoA1 LEU 199 H -0.12 0.21 0.10 -0.55 8.37 8.01 1ajoA1 LEU 199 HA -0.35 0.19 0.70 -0.75 4.35 4.13 1ajoA1 LEU 199 HB2 -0.20 -0.04 0.14 -0.04 1.64 1.50 1ajoA1 LEU 199 HB3 -0.39 0.05 0.08 -0.04 1.64 1.33 1ajoA1 LEU 199 HG -0.14 -0.00 -0.00 -0.04 1.64 1.45 1ajoA1 LEU 199 HD13 -0.15 0.03 -0.04 -0.04 0.93 0.73 1ajoA1 LEU 199 HD23 -0.34 -0.02 -0.22 -0.04 0.89 0.27 1ajoA1 GLY 200 H -0.29 0.73 0.30 -0.55 8.43 8.63 1ajoA1 GLY 200 HA2 -0.13 0.13 0.25 -0.51 4.01 3.76 1ajoA1 GLY 200 HA3 -0.18 0.16 0.28 -0.51 4.01 3.75 1ajoA1 LYS 201 H -0.21 0.11 -0.36 -0.55 8.42 7.42 1ajoA1 LYS 201 HA -0.11 -0.01 0.39 -0.75 4.32 3.84 1ajoA1 LYS 201 HB2 -0.10 -0.03 0.02 -0.04 1.87 1.72 1ajoA1 LYS 201 HB3 -0.14 0.00 0.12 -0.04 1.79 1.73 1ajoA1 LYS 201 HG2 -0.23 0.05 -0.04 -0.04 1.46 1.19 1ajoA1 LYS 201 HG3 -0.15 -0.01 -0.14 -0.04 1.46 1.12 1ajoA1 LYS 201 HD2 -0.09 -0.05 -0.16 -0.04 1.69 1.35 1ajoA1 LYS 201 HD3 -0.11 -0.05 -0.21 -0.04 1.68 1.27 1ajoA1 LYS 201 HE2 -0.20 0.19 0.07 -0.04 2.99 3.01 1ajoA1 LYS 201 HE3 -0.10 -0.09 -0.03 -0.04 2.99 2.73 1ajoA1 ASP 202 H -0.11 0.56 -0.31 -0.55 8.40 7.99 1ajoA1 ASP 202 HA -0.07 0.05 0.48 -0.75 4.63 4.35 1ajoA1 ASP 202 HB2 -0.07 0.14 -0.08 -0.04 2.71 2.66 1ajoA1 ASP 202 HB3 -0.08 0.01 0.07 -0.04 2.70 2.66 1ajoA1 THR 203 H -0.06 0.20 0.01 -0.55 8.28 7.88 1ajoA1 THR 203 HA -0.02 0.30 0.74 -0.75 4.39 4.66 1ajoA1 THR 203 HB -0.08 -0.11 0.18 -0.04 4.32 4.27 1ajoA1 THR 203 HG23 -0.09 0.04 -0.16 -0.04 1.22 0.97 1ajoA1 THR 204 H -0.06 0.05 -0.55 -0.55 8.28 7.17 1ajoA1 THR 204 HA -0.10 0.37 0.98 -0.75 4.39 4.89 1ajoA1 THR 204 HB -0.08 -0.03 0.10 -0.04 4.32 4.27 1ajoA1 THR 204 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1ajoA1 LYS 205 H -0.08 0.33 -0.11 -0.55 8.42 8.01 1ajoA1 LYS 205 HA -0.16 0.17 0.92 -0.75 4.32 4.49 1ajoA1 LYS 205 HB2 -0.11 0.03 0.06 -0.04 1.87 1.80 1ajoA1 LYS 205 HB3 -0.16 0.03 0.06 -0.04 1.79 1.69 1ajoA1 LYS 205 HG2 -0.11 -0.01 -0.09 -0.04 1.46 1.22 1ajoA1 LYS 205 HG3 -0.09 -0.16 -0.42 -0.04 1.46 0.75 1ajoA1 LYS 205 HD2 -0.08 0.02 -0.06 -0.04 1.69 1.52 1ajoA1 LYS 205 HD3 -0.09 0.02 -0.12 -0.04 1.68 1.45 1ajoA1 LYS 205 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.79 1ajoA1 LYS 205 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 1ajoA1 VAL 206 H -0.29 0.51 0.34 -0.55 8.24 8.25 1ajoA1 VAL 206 HA -0.41 0.14 0.67 -0.75 4.13 3.78 1ajoA1 VAL 206 HB -0.23 0.04 -0.03 -0.04 2.12 1.85 1ajoA1 VAL 206 HG13 -0.60 0.02 -0.06 -0.04 0.97 0.28 1ajoA1 VAL 206 HG23 -0.98 0.01 -0.02 -0.04 0.95 -0.08 1ajoA1 GLN 207 H -0.44 0.75 0.39 -0.55 8.47 8.62 1ajoA1 GLN 207 HA -0.39 0.27 1.22 -0.75 4.36 4.70 1ajoA1 GLN 207 HB2 -0.08 -0.05 0.01 -0.04 2.15 1.98 1ajoA1 GLN 207 HB3 -0.06 -0.03 0.11 -0.04 2.02 2.00 1ajoA1 GLN 207 HG2 -0.08 0.06 -0.28 -0.04 2.40 2.06 1ajoA1 GLN 207 HG3 -0.10 0.00 -0.10 -0.04 2.39 2.16 1ajoA1 GLN 207 HE21 0.15 -0.03 -0.15 -0.04 6.97 6.91 1ajoA1 GLN 207 HE22 0.06 0.01 -0.24 -0.04 7.69 7.48 1ajoA1 PHE 208 H -0.39 0.72 0.42 -0.55 8.34 8.53 1ajoA1 PHE 208 HA -0.31 0.32 1.04 -0.75 4.62 4.92 1ajoA1 PHE 208 HB2 -0.99 -0.01 0.15 -0.04 3.15 2.26 1ajoA1 PHE 208 HB3 -2.06 0.02 0.11 -0.04 3.06 1.09 1ajoA1 PHE 208 HD2 -0.46 0.07 -0.01 -0.04 7.28 6.83 1ajoA1 PHE 208 HE2 0.05 -0.00 -0.10 -0.04 7.38 7.28 1ajoA1 PHE 208 HZ 0.14 0.00 -0.15 -0.04 7.32 7.27 1ajoA1 ASN 209 H 0.16 0.47 0.35 -0.55 8.53 8.97 1ajoA1 ASN 209 HA -0.04 0.26 0.52 -0.75 4.76 4.75 1ajoA1 ASN 209 HB2 -0.04 -0.01 -0.45 -0.04 2.88 2.34 1ajoA1 ASN 209 HB3 -0.00 -0.05 -0.21 -0.04 2.79 2.49 1ajoA1 ASN 209 HD21 -0.30 0.03 -0.08 -0.04 7.03 6.64 1ajoA1 ASN 209 HD22 -0.05 -0.03 -0.16 -0.04 7.74 7.45 1ajoA1 TYR 210 H -0.27 0.28 0.21 -0.55 8.29 7.96 1ajoA1 TYR 210 HA -0.11 0.15 0.63 -0.75 4.56 4.48 1ajoA1 TYR 210 HB2 -0.15 0.11 0.24 -0.04 3.06 3.22 1ajoA1 TYR 210 HB3 0.02 -0.01 0.12 -0.04 2.98 3.07 1ajoA1 TYR 210 HD2 0.06 -0.04 -0.21 -0.04 7.15 6.91 1ajoA1 TYR 210 HE2 -0.15 0.21 -0.05 -0.04 6.85 6.82 1ajoA1 TYR 211 H 0.00 0.64 0.41 -0.55 8.29 8.78 1ajoA1 TYR 211 HA -0.25 0.25 0.82 -0.75 4.56 4.62 1ajoA1 TYR 211 HB2 -0.76 -0.12 -0.00 -0.04 3.06 2.14 1ajoA1 TYR 211 HB3 -0.99 -0.00 -0.04 -0.04 2.98 1.91 1ajoA1 TYR 211 HD2 -0.29 0.01 -0.08 -0.04 7.15 6.75 1ajoA1 TYR 211 HE2 -0.02 0.00 -0.10 -0.04 6.85 6.69 1ajoA1 THR 212 H -0.03 0.34 0.04 -0.55 8.28 8.07 1ajoA1 THR 212 HA 0.00 -0.00 0.82 -0.75 4.39 4.46 1ajoA1 THR 212 HB 0.08 0.04 0.06 -0.04 4.32 4.47 1ajoA1 THR 212 HG23 0.07 -0.04 -0.24 -0.04 1.22 0.98 1ajoA1 ASN 213 H -0.01 0.11 -0.08 -0.55 8.53 8.00 1ajoA1 ASN 213 HA 0.04 -0.18 0.30 -0.75 4.76 4.17 1ajoA1 ASN 213 HB2 0.03 -0.04 -0.17 -0.04 2.88 2.66 1ajoA1 ASN 213 HB3 0.02 0.18 0.15 -0.04 2.79 3.10 1ajoA1 ASN 213 HD21 0.03 -0.01 0.01 -0.04 7.03 7.03 1ajoA1 ASN 213 HD22 0.03 0.04 0.01 -0.04 7.74 7.77 1ajoA1 GLY 214 H -0.21 0.38 -0.04 -0.55 8.43 8.02 1ajoA1 GLY 214 HA2 -0.19 0.21 0.21 -0.51 4.01 3.73 1ajoA1 GLY 214 HA3 -0.84 0.02 0.13 -0.51 4.01 2.81