============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 15 1.040 7.661 10.524 81.350 -99.200 -91.000 TRP6 15 1.020 6.095 8.909 82.096 -99.200 -91.000 PHE 21 1.000 16.313 9.811 75.232 -99.200 -91.000 HIS 51 0.900 15.475 9.451 61.960 -99.200 -91.000 PHE 61 1.000 6.327 9.910 71.766 -99.200 -91.000 HIS 67 0.900 17.278 0.640 67.017 -99.200 -91.000 PHE 93 1.000 15.873 -3.410 63.194 -99.200 -91.000 PHE 129 1.000 9.720 -2.098 78.553 -99.200 -91.000 HIS 137 0.900 2.139 1.954 73.965 -99.200 -91.000 HIS 138 0.900 7.331 -3.829 74.668 -99.200 -91.000 PHE 139 1.000 12.099 2.830 68.375 -99.200 -91.000 PHE 145 1.000 18.772 4.121 74.075 -99.200 -91.000 TYR 148 0.840 16.819 -7.372 84.290 -99.200 -91.000 PHE 175 1.000 29.453 -4.955 60.265 -99.200 -91.000 TYR 179 0.840 29.081 -7.314 55.529 -99.200 -91.000 PHE 197 1.000 24.777 11.074 47.653 -99.200 -91.000 PHE 228 1.000 34.456 14.486 53.897 -99.200 -91.000 TYR 263 0.840 26.383 -1.794 42.345 -99.200 -91.000 PHE 265 1.000 25.007 0.868 48.725 -99.200 -91.000 HIS 270 0.900 18.102 15.299 55.549 -99.200 -91.000 HIS 282 0.900 25.549 4.356 33.148 -99.200 -91.000 TYR 285 0.840 26.467 1.046 33.758 -99.200 -91.000 TYR 302 0.840 10.894 9.244 40.623 -99.200 -91.000 PHE 308 1.000 11.131 4.622 29.571 -99.200 -91.000 TRP 313 1.040 15.309 4.825 44.219 -99.200 -91.000 TRP6 313 1.020 13.712 6.548 43.972 -99.200 -91.000 PHE 318 1.000 18.784 -6.751 61.261 -99.200 -91.000 PHE 334 1.000 33.728 -8.129 66.808 -99.200 -91.000 PHE 339 1.000 32.430 -8.297 60.559 -99.200 -91.000 HIS 347 0.900 32.271 9.917 71.605 -99.200 -91.000 PHE 351 1.000 19.982 3.944 81.010 -99.200 -91.000 PHE 358 1.000 19.703 9.531 71.925 -99.200 -91.000 PHE 373 1.000 21.873 -0.072 80.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agnB1 GLY 1 HA2 0.01 -0.02 0.15 -0.51 4.01 3.63 1agnB1 GLY 1 HA3 0.00 -0.09 0.18 -0.51 4.01 3.59 1agnB1 THR 2 H -0.00 -0.01 0.14 -0.55 8.28 7.86 1agnB1 THR 2 HA -0.03 0.22 0.74 -0.75 4.39 4.57 1agnB1 THR 2 HB -0.05 0.00 -0.12 -0.04 4.32 4.11 1agnB1 THR 2 HG23 -0.14 0.02 -0.04 -0.04 1.22 1.03 1agnB1 ALA 3 H -0.00 -0.06 0.10 -0.55 8.40 7.89 1agnB1 ALA 3 HA -0.00 -0.00 0.31 -0.75 4.34 3.89 1agnB1 ALA 3 HB3 0.01 0.04 0.17 -0.04 1.41 1.59 1agnB1 GLY 4 H -0.01 0.20 0.36 -0.55 8.43 8.42 1agnB1 GLY 4 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.79 1agnB1 GLY 4 HA3 -0.00 0.18 0.85 -0.51 4.01 4.53 1agnB1 LYS 5 H -0.02 0.72 0.24 -0.55 8.42 8.80 1agnB1 LYS 5 HA -0.01 0.16 0.98 -0.75 4.32 4.69 1agnB1 LYS 5 HB2 -0.02 0.07 0.02 -0.04 1.87 1.89 1agnB1 LYS 5 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 1agnB1 LYS 5 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1agnB1 LYS 5 HG3 -0.01 -0.04 -0.42 -0.04 1.46 0.95 1agnB1 LYS 5 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1agnB1 LYS 5 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1agnB1 LYS 5 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1agnB1 LYS 5 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1agnB1 VAL 6 H -0.01 0.09 0.13 -0.55 8.24 7.89 1agnB1 VAL 6 HA -0.02 0.12 0.52 -0.75 4.13 4.00 1agnB1 VAL 6 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 1agnB1 VAL 6 HG13 0.01 0.05 -0.23 -0.04 0.97 0.75 1agnB1 VAL 6 HG23 0.00 -0.01 0.05 -0.04 0.95 0.94 1agnB1 ILE 7 H -0.07 0.53 0.26 -0.55 8.25 8.43 1agnB1 ILE 7 HA -0.11 0.12 0.68 -0.75 4.18 4.12 1agnB1 ILE 7 HB -0.21 0.02 0.09 -0.04 1.89 1.74 1agnB1 ILE 7 HG12 -0.29 0.00 -0.02 -0.04 1.49 1.14 1agnB1 ILE 7 HG13 -0.21 0.15 -0.07 -0.04 1.21 1.03 1agnB1 ILE 7 HG23 -0.37 -0.04 -0.19 -0.04 0.93 0.29 1agnB1 ILE 7 HD13 -0.96 -0.03 -0.08 -0.04 0.88 -0.23 1agnB1 LYS 8 H -0.06 0.24 0.22 -0.55 8.42 8.27 1agnB1 LYS 8 HA 0.00 0.35 1.01 -0.75 4.32 4.93 1agnB1 LYS 8 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.92 1agnB1 LYS 8 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 1agnB1 LYS 8 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 1agnB1 LYS 8 HG3 -0.00 0.03 -0.23 -0.04 1.46 1.22 1agnB1 LYS 8 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.59 1agnB1 LYS 8 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1agnB1 LYS 8 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1agnB1 LYS 8 HE3 0.03 0.03 -0.09 -0.04 2.99 2.92 1agnB1 CYS 9 H 0.02 0.58 0.34 -0.55 8.50 8.89 1agnB1 CYS 9 HA 0.05 0.10 0.40 -0.75 4.58 4.38 1agnB1 CYS 9 HB2 0.09 -0.13 0.27 -0.04 2.97 3.15 1agnB1 CYS 9 HB3 0.06 0.19 -0.05 -0.04 2.97 3.13 1agnB1 LYS 10 H 0.09 0.13 0.23 -0.55 8.42 8.31 1agnB1 LYS 10 HA 0.11 0.53 1.02 -0.75 4.32 5.22 1agnB1 LYS 10 HB2 0.17 -0.04 0.12 -0.04 1.87 2.08 1agnB1 LYS 10 HB3 0.33 -0.02 -0.07 -0.04 1.79 1.99 1agnB1 LYS 10 HG2 0.15 -0.01 -0.07 -0.04 1.46 1.48 1agnB1 LYS 10 HG3 0.14 0.01 -0.15 -0.04 1.46 1.42 1agnB1 LYS 10 HD2 0.09 0.09 -0.36 -0.04 1.69 1.47 1agnB1 LYS 10 HD3 0.09 -0.05 -0.18 -0.04 1.68 1.49 1agnB1 LYS 10 HE2 0.06 0.01 -0.11 -0.04 2.99 2.91 1agnB1 LYS 10 HE3 0.07 0.00 -0.08 -0.04 2.99 2.94 1agnB1 ALA 11 H 0.16 0.42 0.41 -0.55 8.40 8.84 1agnB1 ALA 11 HA 0.15 0.17 0.77 -0.75 4.34 4.66 1agnB1 ALA 11 HB3 -0.09 0.02 -0.10 -0.04 1.41 1.20 1agnB1 ALA 12 H 0.43 0.73 0.23 -0.55 8.40 9.24 1agnB1 ALA 12 HA 0.19 0.08 0.61 -0.75 4.34 4.47 1agnB1 ALA 12 HB3 0.33 -0.02 0.13 -0.04 1.41 1.80 1agnB1 VAL 13 H 0.03 0.50 0.11 -0.55 8.24 8.33 1agnB1 VAL 13 HA -0.21 0.10 0.37 -0.75 4.13 3.64 1agnB1 VAL 13 HB -0.28 0.08 0.05 -0.04 2.12 1.93 1agnB1 VAL 13 HG13 -1.21 -0.01 -0.26 -0.04 0.97 -0.55 1agnB1 VAL 13 HG23 -0.17 0.01 -0.14 -0.04 0.95 0.61 1agnB1 LEU 14 H -0.37 0.35 0.17 -0.55 8.37 7.96 1agnB1 LEU 14 HA -0.23 0.16 0.72 -0.75 4.35 4.25 1agnB1 LEU 14 HB2 -0.46 -0.03 0.01 -0.04 1.64 1.12 1agnB1 LEU 14 HB3 -0.33 -0.03 0.23 -0.04 1.64 1.48 1agnB1 LEU 14 HG -0.02 0.13 -0.07 -0.04 1.64 1.63 1agnB1 LEU 14 HD13 -0.44 -0.01 -0.10 -0.04 0.93 0.33 1agnB1 LEU 14 HD23 -0.54 -0.06 -0.05 -0.04 0.89 0.21 1agnB1 TRP 15 H 0.11 0.22 0.03 -0.55 7.97 7.78 1agnB1 TRP 15 HA 0.10 0.05 0.59 -0.75 4.62 4.61 1agnB1 TRP 15 HB2 0.02 0.01 0.07 -0.04 3.23 3.30 1agnB1 TRP 15 HB3 0.04 0.03 0.02 -0.04 3.23 3.28 1agnB1 TRP 15 HD1 0.01 0.06 -0.05 -0.04 7.22 7.20 1agnB1 TRP 15 HE1 0.03 0.01 -0.09 -0.04 10.20 10.11 1agnB1 TRP 15 HE3 0.06 0.02 0.03 -0.04 7.59 7.65 1agnB1 TRP 15 HZ2 0.03 -0.04 -0.10 -0.04 7.44 7.29 1agnB1 TRP 15 HZ3 0.04 0.05 -0.01 -0.04 7.13 7.17 1agnB1 TRP 15 HH2 0.03 0.21 -0.05 -0.04 7.19 7.34 1agnB1 GLU 16 H 0.20 0.15 -0.00 -0.55 8.60 8.40 1agnB1 GLU 16 HA -0.08 0.18 0.76 -0.75 4.29 4.40 1agnB1 GLU 16 HB2 -0.00 0.12 -0.03 -0.04 2.09 2.13 1agnB1 GLU 16 HB3 -0.07 -0.01 0.13 -0.04 1.99 1.99 1agnB1 GLU 16 HG2 0.07 0.06 -0.14 -0.04 2.34 2.29 1agnB1 GLU 16 HG3 0.20 -0.22 -0.44 -0.04 2.34 1.84 1agnB1 GLN 17 H -0.46 0.12 0.14 -0.55 8.47 7.72 1agnB1 GLN 17 HA 0.09 0.16 0.75 -0.75 4.36 4.61 1agnB1 GLN 17 HB2 -0.03 0.11 0.13 -0.04 2.15 2.32 1agnB1 GLN 17 HB3 -0.55 0.01 0.08 -0.04 2.02 1.52 1agnB1 GLN 17 HG2 -0.30 -0.07 0.08 -0.04 2.40 2.07 1agnB1 GLN 17 HG3 -0.12 0.03 -0.19 -0.04 2.39 2.06 1agnB1 GLN 17 HE21 -0.05 0.01 0.04 -0.04 6.97 6.93 1agnB1 GLN 17 HE22 -0.25 0.01 0.05 -0.04 7.69 7.46 1agnB1 LYS 18 H 0.01 0.77 0.36 -0.55 8.42 9.00 1agnB1 LYS 18 HA 0.01 0.07 0.38 -0.75 4.32 4.02 1agnB1 LYS 18 HB2 -0.02 0.11 0.10 -0.04 1.87 2.02 1agnB1 LYS 18 HB3 -0.00 -0.07 0.15 -0.04 1.79 1.82 1agnB1 LYS 18 HG2 -0.04 -0.16 -0.53 -0.04 1.46 0.69 1agnB1 LYS 18 HG3 -0.03 -0.03 -0.15 -0.04 1.46 1.22 1agnB1 LYS 18 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 1agnB1 LYS 18 HD3 0.01 0.08 0.03 -0.04 1.68 1.77 1agnB1 LYS 18 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 1agnB1 LYS 18 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.83 1agnB1 GLN 19 H -0.01 0.05 -1.06 -0.55 8.47 6.90 1agnB1 GLN 19 HA 0.01 0.16 0.72 -0.75 4.36 4.49 1agnB1 GLN 19 HB2 0.03 0.02 -0.22 -0.04 2.15 1.93 1agnB1 GLN 19 HB3 0.04 0.00 -0.04 -0.04 2.02 1.97 1agnB1 GLN 19 HG2 0.09 -0.11 -0.00 -0.04 2.40 2.34 1agnB1 GLN 19 HG3 0.04 0.05 0.08 -0.04 2.39 2.52 1agnB1 GLN 19 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1agnB1 GLN 19 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1agnB1 PRO 20 HA 0.05 -0.02 0.51 -0.51 4.44 4.47 1agnB1 PRO 20 HB2 0.06 0.11 0.04 -0.04 2.28 2.44 1agnB1 PRO 20 HB3 0.06 -0.06 0.12 -0.04 2.02 2.11 1agnB1 PRO 20 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1agnB1 PRO 20 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1agnB1 PRO 20 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 1agnB1 PRO 20 HD3 0.02 0.23 0.25 -0.04 3.65 4.11 1agnB1 PHE 21 H 0.39 -0.03 0.13 -0.55 8.34 8.28 1agnB1 PHE 21 HA -0.05 0.22 0.38 -0.75 4.62 4.42 1agnB1 PHE 21 HB2 -0.13 -0.11 0.02 -0.04 3.15 2.89 1agnB1 PHE 21 HB3 -0.10 -0.05 -0.01 -0.04 3.06 2.86 1agnB1 PHE 21 HD2 -0.14 0.02 0.01 -0.04 7.28 7.13 1agnB1 PHE 21 HE2 -0.33 -0.03 -0.03 -0.04 7.38 6.94 1agnB1 PHE 21 HZ -0.78 -0.06 -0.08 -0.04 7.32 6.36 1agnB1 SER 22 H 0.14 0.36 0.04 -0.55 8.46 8.44 1agnB1 SER 22 HA 0.11 0.05 0.66 -0.75 4.49 4.55 1agnB1 SER 22 HB2 0.23 0.12 -0.21 -0.04 3.95 4.05 1agnB1 SER 22 HB3 0.28 -0.01 0.06 -0.04 3.93 4.22 1agnB1 ILE 23 H 0.04 0.12 0.08 -0.55 8.25 7.94 1agnB1 ILE 23 HA 0.10 0.15 0.57 -0.75 4.18 4.26 1agnB1 ILE 23 HB 0.01 0.02 0.14 -0.04 1.89 2.02 1agnB1 ILE 23 HG12 -0.11 -0.05 0.06 -0.04 1.49 1.35 1agnB1 ILE 23 HG13 -0.18 0.04 0.04 -0.04 1.21 1.07 1agnB1 ILE 23 HG23 0.13 -0.01 -0.10 -0.04 0.93 0.91 1agnB1 ILE 23 HD13 -0.56 -0.01 -0.11 -0.04 0.88 0.15 1agnB1 GLU 24 H 0.13 0.45 0.49 -0.55 8.60 9.12 1agnB1 GLU 24 HA 0.11 0.16 0.83 -0.75 4.29 4.64 1agnB1 GLU 24 HB2 0.17 0.00 -0.06 -0.04 2.09 2.16 1agnB1 GLU 24 HB3 0.19 -0.03 0.10 -0.04 1.99 2.21 1agnB1 GLU 24 HG2 0.20 0.07 -0.92 -0.04 2.34 1.64 1agnB1 GLU 24 HG3 0.27 0.13 -0.17 -0.04 2.34 2.54 1agnB1 GLU 25 H 0.10 0.14 0.17 -0.55 8.60 8.47 1agnB1 GLU 25 HA 0.07 0.34 0.81 -0.75 4.29 4.75 1agnB1 GLU 25 HB2 0.07 -0.05 0.21 -0.04 2.09 2.28 1agnB1 GLU 25 HB3 0.06 0.04 0.05 -0.04 1.99 2.10 1agnB1 GLU 25 HG2 0.07 -0.06 -0.05 -0.04 2.34 2.25 1agnB1 GLU 25 HG3 0.05 -0.00 0.02 -0.04 2.34 2.36 1agnB1 ILE 26 H 0.04 0.68 0.44 -0.55 8.25 8.86 1agnB1 ILE 26 HA 0.06 0.23 1.05 -0.75 4.18 4.77 1agnB1 ILE 26 HB 0.01 0.02 0.05 -0.04 1.89 1.93 1agnB1 ILE 26 HG12 -0.04 -0.01 -0.27 -0.04 1.49 1.14 1agnB1 ILE 26 HG13 -0.01 -0.11 -0.18 -0.04 1.21 0.87 1agnB1 ILE 26 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.64 1agnB1 ILE 26 HD13 -0.21 -0.01 -0.23 -0.04 0.88 0.38 1agnB1 GLU 27 H 0.07 0.54 0.24 -0.55 8.60 8.90 1agnB1 GLU 27 HA 0.03 0.36 1.06 -0.75 4.29 4.99 1agnB1 GLU 27 HB2 0.05 -0.07 0.11 -0.04 2.09 2.14 1agnB1 GLU 27 HB3 0.03 0.07 -0.00 -0.04 1.99 2.05 1agnB1 GLU 27 HG2 0.03 0.01 -0.09 -0.04 2.34 2.25 1agnB1 GLU 27 HG3 0.03 0.08 -0.22 -0.04 2.34 2.20 1agnB1 VAL 28 H 0.03 0.35 -0.01 -0.55 8.24 8.06 1agnB1 VAL 28 HA 0.25 0.06 0.62 -0.75 4.13 4.30 1agnB1 VAL 28 HB 0.01 -0.06 -0.00 -0.04 2.12 2.03 1agnB1 VAL 28 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.71 1agnB1 VAL 28 HG23 0.22 -0.03 -0.22 -0.04 0.95 0.87 1agnB1 ALA 29 H 0.05 0.43 0.11 -0.55 8.40 8.44 1agnB1 ALA 29 HA 0.01 0.04 0.45 -0.75 4.34 4.09 1agnB1 ALA 29 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 1agnB1 PRO 30 HA -0.00 0.08 0.42 -0.51 4.44 4.43 1agnB1 PRO 30 HB2 -0.00 0.07 -0.14 -0.04 2.28 2.17 1agnB1 PRO 30 HB3 -0.01 0.05 -0.23 -0.04 2.02 1.78 1agnB1 PRO 30 HG2 -0.00 -0.01 -0.10 -0.04 2.03 1.88 1agnB1 PRO 30 HG3 -0.00 0.11 -0.14 -0.04 2.03 1.95 1agnB1 PRO 30 HD2 -0.00 0.05 0.12 -0.04 3.68 3.81 1agnB1 PRO 30 HD3 -0.01 0.09 -0.08 -0.04 3.65 3.62 1agnB1 PRO 31 HA 0.01 -0.01 0.30 -0.51 4.44 4.22 1agnB1 PRO 31 HB2 0.01 0.02 -0.38 -0.04 2.28 1.90 1agnB1 PRO 31 HB3 0.02 -0.02 -0.31 -0.04 2.02 1.67 1agnB1 PRO 31 HG2 0.01 0.09 -0.23 -0.04 2.03 1.85 1agnB1 PRO 31 HG3 0.02 -0.01 -0.27 -0.04 2.03 1.73 1agnB1 PRO 31 HD2 0.01 0.08 0.07 -0.04 3.68 3.80 1agnB1 PRO 31 HD3 0.02 0.13 0.08 -0.04 3.65 3.83 1agnB1 LYS 32 H 0.00 0.03 0.01 -0.55 8.42 7.91 1agnB1 LYS 32 HA -0.00 0.19 0.49 -0.75 4.32 4.25 1agnB1 LYS 32 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1agnB1 LYS 32 HB3 -0.01 -0.21 0.22 -0.04 1.79 1.76 1agnB1 LYS 32 HG2 -0.00 0.08 -0.02 -0.04 1.46 1.46 1agnB1 LYS 32 HG3 -0.01 0.05 -0.03 -0.04 1.46 1.43 1agnB1 LYS 32 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.54 1agnB1 LYS 32 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1agnB1 LYS 32 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1agnB1 LYS 32 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.93 1agnB1 THR 33 H -0.00 0.13 0.14 -0.55 8.28 8.00 1agnB1 THR 33 HA -0.00 -0.01 0.63 -0.75 4.39 4.25 1agnB1 THR 33 HB -0.00 0.01 0.16 -0.04 4.32 4.45 1agnB1 THR 33 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.17 1agnB1 LYS 34 H -0.00 0.74 0.20 -0.55 8.42 8.81 1agnB1 LYS 34 HA -0.00 -0.02 0.16 -0.75 4.32 3.70 1agnB1 LYS 34 HB2 -0.01 0.05 -0.29 -0.04 1.87 1.59 1agnB1 LYS 34 HB3 -0.00 -0.12 0.18 -0.04 1.79 1.80 1agnB1 LYS 34 HG2 -0.00 -0.01 -0.14 -0.04 1.46 1.26 1agnB1 LYS 34 HG3 -0.00 0.15 0.09 -0.04 1.46 1.65 1agnB1 LYS 34 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 1agnB1 LYS 34 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1agnB1 LYS 34 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1agnB1 LYS 34 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 1agnB1 GLU 35 H 0.00 0.22 -0.63 -0.55 8.60 7.65 1agnB1 GLU 35 HA 0.01 0.06 0.92 -0.75 4.29 4.52 1agnB1 GLU 35 HB2 0.01 -0.07 -0.18 -0.04 2.09 1.81 1agnB1 GLU 35 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1agnB1 GLU 35 HG2 -0.00 -0.07 -0.17 -0.04 2.34 2.05 1agnB1 GLU 35 HG3 -0.00 0.39 -0.36 -0.04 2.34 2.33 1agnB1 VAL 36 H 0.02 0.71 0.26 -0.55 8.24 8.68 1agnB1 VAL 36 HA 0.02 0.16 0.93 -0.75 4.13 4.49 1agnB1 VAL 36 HB 0.02 -0.00 -0.12 -0.04 2.12 1.98 1agnB1 VAL 36 HG13 0.02 0.01 -0.35 -0.04 0.97 0.61 1agnB1 VAL 36 HG23 0.01 -0.01 -0.32 -0.04 0.95 0.59 1agnB1 ARG 37 H 0.04 0.60 0.26 -0.55 8.46 8.80 1agnB1 ARG 37 HA 0.07 0.29 1.12 -0.75 4.34 5.07 1agnB1 ARG 37 HB2 0.05 -0.01 0.04 -0.04 1.90 1.94 1agnB1 ARG 37 HB3 0.07 -0.10 0.18 -0.04 1.80 1.90 1agnB1 ARG 37 HG2 0.22 -0.06 -0.13 -0.04 1.67 1.65 1agnB1 ARG 37 HG3 0.13 0.11 -0.06 -0.04 1.67 1.80 1agnB1 ARG 37 HD2 -0.01 -0.04 -0.16 -0.04 3.22 2.96 1agnB1 ARG 37 HD3 0.03 0.26 -0.10 -0.04 3.22 3.36 1agnB1 ILE 38 H 0.08 0.75 0.33 -0.55 8.25 8.86 1agnB1 ILE 38 HA 0.01 0.04 0.96 -0.75 4.18 4.43 1agnB1 ILE 38 HB -0.01 0.02 -0.14 -0.04 1.89 1.72 1agnB1 ILE 38 HG12 0.00 -0.01 -0.35 -0.04 1.49 1.09 1agnB1 ILE 38 HG13 0.02 -0.03 -0.49 -0.04 1.21 0.68 1agnB1 ILE 38 HG23 -0.06 0.00 -0.45 -0.04 0.93 0.38 1agnB1 ILE 38 HD13 0.01 0.01 -0.29 -0.04 0.88 0.57 1agnB1 LYS 39 H -0.15 0.76 0.33 -0.55 8.42 8.81 1agnB1 LYS 39 HA -0.88 0.26 0.98 -0.75 4.32 3.93 1agnB1 LYS 39 HB2 -0.65 -0.05 0.08 -0.04 1.87 1.20 1agnB1 LYS 39 HB3 -0.28 0.00 0.25 -0.04 1.79 1.72 1agnB1 LYS 39 HG2 -0.42 0.04 -0.14 -0.04 1.46 0.90 1agnB1 LYS 39 HG3 -0.98 0.07 0.09 -0.04 1.46 0.60 1agnB1 LYS 39 HD2 -0.14 -0.02 0.01 -0.04 1.69 1.49 1agnB1 LYS 39 HD3 -0.15 -0.03 -0.00 -0.04 1.68 1.45 1agnB1 LYS 39 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 1agnB1 LYS 39 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.80 1agnB1 ILE 40 H -0.48 0.49 0.10 -0.55 8.25 7.81 1agnB1 ILE 40 HA -0.22 -0.03 0.61 -0.75 4.18 3.79 1agnB1 ILE 40 HB -0.49 0.17 0.03 -0.04 1.89 1.56 1agnB1 ILE 40 HG12 -0.13 0.07 -0.02 -0.04 1.49 1.37 1agnB1 ILE 40 HG13 -0.12 -0.05 -0.06 -0.04 1.21 0.94 1agnB1 ILE 40 HG23 -0.82 -0.01 -0.20 -0.04 0.93 -0.14 1agnB1 ILE 40 HD13 -0.10 -0.02 -0.30 -0.04 0.88 0.42 1agnB1 LEU 41 H -0.12 0.45 0.60 -0.55 8.37 8.74 1agnB1 LEU 41 HA -0.07 0.11 0.92 -0.75 4.35 4.56 1agnB1 LEU 41 HB2 -0.03 0.06 0.12 -0.04 1.64 1.76 1agnB1 LEU 41 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 1agnB1 LEU 41 HG -0.08 -0.05 0.14 -0.04 1.64 1.60 1agnB1 LEU 41 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.84 1agnB1 LEU 41 HD23 -0.09 0.02 -0.12 -0.04 0.89 0.66 1agnB1 ALA 42 H -0.00 0.52 0.35 -0.55 8.40 8.73 1agnB1 ALA 42 HA 0.19 0.22 0.74 -0.75 4.34 4.73 1agnB1 ALA 42 HB3 0.04 0.02 -0.21 -0.04 1.41 1.22 1agnB1 THR 43 H 0.17 0.60 0.22 -0.55 8.28 8.72 1agnB1 THR 43 HA 0.08 0.18 0.89 -0.75 4.39 4.78 1agnB1 THR 43 HB 0.17 0.07 -0.09 -0.04 4.32 4.42 1agnB1 THR 43 HG23 0.53 0.01 -0.06 -0.04 1.22 1.65 1agnB1 GLY 44 H 0.02 0.54 0.25 -0.55 8.43 8.70 1agnB1 GLY 44 HA2 0.02 0.25 0.88 -0.51 4.01 4.65 1agnB1 GLY 44 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.74 1agnB1 ILE 45 H -0.06 0.40 0.25 -0.55 8.25 8.29 1agnB1 ILE 45 HA 0.09 0.08 0.99 -0.75 4.18 4.58 1agnB1 ILE 45 HB -0.28 0.00 0.17 -0.04 1.89 1.74 1agnB1 ILE 45 HG12 0.02 0.00 -0.13 -0.04 1.49 1.34 1agnB1 ILE 45 HG13 -0.10 0.07 -0.16 -0.04 1.21 0.98 1agnB1 ILE 45 HG23 -0.86 -0.01 -0.17 -0.04 0.93 -0.14 1agnB1 ILE 45 HD13 -0.53 0.00 -0.14 -0.04 0.88 0.17 1agnB1 CYS 46 H -0.02 0.10 0.18 -0.55 8.50 8.22 1agnB1 CYS 46 HA -0.05 0.18 0.71 -0.75 4.58 4.67 1agnB1 CYS 46 HB2 -0.09 0.06 0.10 -0.04 2.97 3.01 1agnB1 CYS 46 HB3 0.22 -0.13 0.10 -0.04 2.97 3.12 1agnB1 ARG 47 H -0.04 0.16 0.21 -0.55 8.46 8.24 1agnB1 ARG 47 HA -0.09 0.17 0.44 -0.75 4.34 4.10 1agnB1 ARG 47 HB2 -0.07 0.04 0.17 -0.04 1.90 2.01 1agnB1 ARG 47 HB3 -0.09 -0.03 0.14 -0.04 1.80 1.78 1agnB1 ARG 47 HG2 -0.06 0.08 0.06 -0.04 1.67 1.71 1agnB1 ARG 47 HG3 -0.57 0.01 -0.06 -0.04 1.67 1.01 1agnB1 ARG 47 HD2 -0.08 0.06 0.01 -0.04 3.22 3.17 1agnB1 ARG 47 HD3 -0.09 -0.08 0.13 -0.04 3.22 3.13 1agnB1 THR 48 H -0.01 0.01 -0.24 -0.55 8.28 7.49 1agnB1 THR 48 HA -0.03 0.19 0.40 -0.75 4.39 4.20 1agnB1 THR 48 HB 0.02 -0.10 0.08 -0.04 4.32 4.27 1agnB1 THR 48 HG23 0.08 0.04 -0.12 -0.04 1.22 1.17 1agnB1 ASP 49 H 0.17 0.13 -0.25 -0.55 8.40 7.90 1agnB1 ASP 49 HA 0.03 0.04 0.33 -0.75 4.63 4.28 1agnB1 ASP 49 HB2 0.35 0.20 0.14 -0.04 2.71 3.37 1agnB1 ASP 49 HB3 0.38 0.05 0.07 -0.04 2.70 3.17 1agnB1 ASP 50 H 0.18 0.19 -0.32 -0.55 8.40 7.91 1agnB1 ASP 50 HA 0.32 0.05 0.40 -0.75 4.63 4.64 1agnB1 ASP 50 HB2 0.32 -0.04 0.07 -0.04 2.71 3.02 1agnB1 ASP 50 HB3 0.03 0.17 0.12 -0.04 2.70 2.98 1agnB1 HIS 51 H 0.00 0.27 -0.36 -0.55 8.41 7.77 1agnB1 HIS 51 HA 0.09 0.01 0.39 -0.75 4.63 4.37 1agnB1 HIS 51 HB2 0.10 0.25 0.17 -0.04 3.26 3.74 1agnB1 HIS 51 HB3 0.08 -0.03 -0.20 -0.04 3.20 3.01 1agnB1 HIS 51 HD2 0.09 -0.03 -0.03 -0.04 6.97 6.95 1agnB1 HIS 51 HE1 0.05 -0.07 -0.02 -0.04 7.75 7.66 1agnB1 VAL 52 H 0.13 0.32 -0.22 -0.55 8.24 7.91 1agnB1 VAL 52 HA 0.11 0.24 0.31 -0.75 4.13 4.04 1agnB1 VAL 52 HB -0.16 0.09 0.15 -0.04 2.12 2.16 1agnB1 VAL 52 HG13 -0.22 0.01 -0.16 -0.04 0.97 0.56 1agnB1 VAL 52 HG23 -0.18 0.01 -0.03 -0.04 0.95 0.71 1agnB1 ILE 53 H 0.02 0.23 -0.14 -0.55 8.25 7.80 1agnB1 ILE 53 HA 0.04 0.04 0.33 -0.75 4.18 3.83 1agnB1 ILE 53 HB -0.12 0.12 0.08 -0.04 1.89 1.93 1agnB1 ILE 53 HG12 0.08 0.21 0.06 -0.04 1.49 1.80 1agnB1 ILE 53 HG13 0.03 -0.01 -0.31 -0.04 1.21 0.88 1agnB1 ILE 53 HG23 -0.16 0.00 0.08 -0.04 0.93 0.80 1agnB1 ILE 53 HD13 0.06 -0.03 -0.03 -0.04 0.88 0.84 1agnB1 LYS 54 H 0.11 0.36 -0.33 -0.55 8.42 8.01 1agnB1 LYS 54 HA 0.06 0.10 0.65 -0.75 4.32 4.38 1agnB1 LYS 54 HB2 0.15 0.05 0.15 -0.04 1.87 2.17 1agnB1 LYS 54 HB3 0.09 -0.05 0.14 -0.04 1.79 1.93 1agnB1 LYS 54 HG2 0.08 0.01 0.03 -0.04 1.46 1.53 1agnB1 LYS 54 HG3 0.10 -0.00 -0.02 -0.04 1.46 1.49 1agnB1 LYS 54 HD2 0.12 -0.03 -0.01 -0.04 1.69 1.72 1agnB1 LYS 54 HD3 0.16 -0.02 -0.04 -0.04 1.68 1.74 1agnB1 LYS 54 HE2 0.10 -0.01 0.03 -0.04 2.99 3.08 1agnB1 LYS 54 HE3 0.08 0.02 0.02 -0.04 2.99 3.07 1agnB1 GLY 55 H 0.10 0.49 -0.22 -0.55 8.43 8.26 1agnB1 GLY 55 HA2 0.07 0.08 0.34 -0.51 4.01 3.98 1agnB1 GLY 55 HA3 0.03 0.14 0.70 -0.51 4.01 4.37 1agnB1 THR 56 H 0.08 0.16 -0.30 -0.55 8.28 7.66 1agnB1 THR 56 HA 0.00 0.09 0.40 -0.75 4.39 4.13 1agnB1 THR 56 HB -0.10 -0.07 0.19 -0.04 4.32 4.30 1agnB1 THR 56 HG23 0.03 0.02 0.00 -0.04 1.22 1.24 1agnB1 MET 57 H 0.09 0.27 -0.84 -0.55 8.47 7.43 1agnB1 MET 57 HA 0.04 0.11 0.70 -0.75 4.52 4.62 1agnB1 MET 57 HB2 0.14 -0.04 -0.24 -0.04 2.15 1.97 1agnB1 MET 57 HB3 0.17 -0.07 -0.24 -0.04 2.03 1.84 1agnB1 MET 57 HG2 0.22 -0.06 -0.16 -0.04 2.63 2.60 1agnB1 MET 57 HG3 0.10 0.12 -0.05 -0.04 2.56 2.69 1agnB1 MET 57 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 1agnB1 VAL 58 H 0.05 0.10 0.04 -0.55 8.24 7.88 1agnB1 VAL 58 HA 0.12 0.14 0.65 -0.75 4.13 4.28 1agnB1 VAL 58 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 1agnB1 VAL 58 HG13 0.06 0.01 -0.12 -0.04 0.97 0.88 1agnB1 VAL 58 HG23 0.03 0.00 -0.01 -0.04 0.95 0.94 1agnB1 SER 59 H 0.23 0.38 0.25 -0.55 8.46 8.78 1agnB1 SER 59 HA 0.06 0.07 0.61 -0.75 4.49 4.48 1agnB1 SER 59 HB2 0.09 -0.06 -0.19 -0.04 3.95 3.75 1agnB1 SER 59 HB3 -0.07 0.00 -0.09 -0.04 3.93 3.73 1agnB1 LYS 60 H -0.05 0.17 0.12 -0.55 8.42 8.11 1agnB1 LYS 60 HA 0.16 0.07 0.70 -0.75 4.32 4.49 1agnB1 LYS 60 HB2 -0.45 0.01 0.03 -0.04 1.87 1.42 1agnB1 LYS 60 HB3 -0.15 0.06 0.09 -0.04 1.79 1.74 1agnB1 LYS 60 HG2 -0.07 -0.06 0.02 -0.04 1.46 1.31 1agnB1 LYS 60 HG3 -0.11 0.07 0.02 -0.04 1.46 1.40 1agnB1 LYS 60 HD2 -0.57 0.16 0.06 -0.04 1.69 1.30 1agnB1 LYS 60 HD3 -0.40 -0.04 0.02 -0.04 1.68 1.23 1agnB1 LYS 60 HE2 -0.07 -0.09 -0.01 -0.04 2.99 2.79 1agnB1 LYS 60 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.84 1agnB1 PHE 61 H 0.35 0.15 0.18 -0.55 8.34 8.47 1agnB1 PHE 61 HA 0.04 0.10 0.48 -0.75 4.62 4.49 1agnB1 PHE 61 HB2 0.05 -0.05 0.08 -0.04 3.15 3.19 1agnB1 PHE 61 HB3 0.04 0.23 0.03 -0.04 3.06 3.32 1agnB1 PHE 61 HD2 -0.02 -0.01 -0.57 -0.04 7.28 6.64 1agnB1 PHE 61 HE2 -0.05 0.07 -0.27 -0.04 7.38 7.09 1agnB1 PHE 61 HZ -0.05 0.09 -0.12 -0.04 7.32 7.21 1agnB1 PRO 62 HA 0.03 0.28 0.46 -0.51 4.44 4.70 1agnB1 PRO 62 HB2 -0.26 -0.07 -0.06 -0.04 2.28 1.85 1agnB1 PRO 62 HB3 -0.69 -0.05 -0.01 -0.04 2.02 1.23 1agnB1 PRO 62 HG2 0.12 0.06 0.05 -0.04 2.03 2.23 1agnB1 PRO 62 HG3 0.34 0.02 0.11 -0.04 2.03 2.46 1agnB1 PRO 62 HD2 0.10 0.18 0.36 -0.04 3.68 4.27 1agnB1 PRO 62 HD3 0.21 0.13 0.42 -0.04 3.65 4.37 1agnB1 VAL 63 H -0.30 0.38 0.24 -0.55 8.24 8.01 1agnB1 VAL 63 HA -0.05 0.26 0.75 -0.75 4.13 4.34 1agnB1 VAL 63 HB -0.31 0.40 -0.17 -0.04 2.12 1.99 1agnB1 VAL 63 HG13 -0.76 -0.04 -0.10 -0.04 0.97 0.03 1agnB1 VAL 63 HG23 -0.13 -0.03 -0.37 -0.04 0.95 0.38 1agnB1 ILE 64 H 0.03 0.62 0.10 -0.55 8.25 8.45 1agnB1 ILE 64 HA -0.07 0.20 0.81 -0.75 4.18 4.37 1agnB1 ILE 64 HB -0.01 0.06 0.09 -0.04 1.89 1.99 1agnB1 ILE 64 HG12 -0.13 -0.01 -0.32 -0.04 1.49 0.98 1agnB1 ILE 64 HG13 -0.17 -0.03 -0.32 -0.04 1.21 0.65 1agnB1 ILE 64 HG23 -0.10 -0.00 -0.22 -0.04 0.93 0.56 1agnB1 ILE 64 HD13 -0.64 0.00 -0.19 -0.04 0.88 0.02 1agnB1 VAL 65 H -0.08 0.23 -0.02 -0.55 8.24 7.82 1agnB1 VAL 65 HA -0.34 0.14 0.64 -0.75 4.13 3.82 1agnB1 VAL 65 HB -0.53 -0.34 0.22 -0.04 2.12 1.43 1agnB1 VAL 65 HG13 -0.97 0.04 -0.06 -0.04 0.97 -0.06 1agnB1 VAL 65 HG23 0.07 0.05 0.02 -0.04 0.95 1.05 1agnB1 GLY 66 H -0.23 0.06 0.08 -0.55 8.43 7.80 1agnB1 GLY 66 HA2 -0.69 -0.02 0.42 -0.51 4.01 3.22 1agnB1 GLY 66 HA3 -1.06 0.14 0.58 -0.51 4.01 3.16 1agnB1 HIS 67 H -0.41 -0.12 0.19 -0.55 8.41 7.53 1agnB1 HIS 67 HA 0.03 0.18 0.48 -0.75 4.63 4.56 1agnB1 HIS 67 HB2 0.01 0.11 0.07 -0.04 3.26 3.41 1agnB1 HIS 67 HB3 0.01 0.07 -0.19 -0.04 3.20 3.05 1agnB1 HIS 67 HD2 -0.52 0.14 -0.11 -0.04 6.97 6.43 1agnB1 HIS 67 HE1 -0.02 -0.18 0.02 -0.04 7.75 7.52 1agnB1 GLU 68 H -0.51 -0.13 0.14 -0.55 8.60 7.56 1agnB1 GLU 68 HA -0.12 0.25 0.68 -0.75 4.29 4.34 1agnB1 GLU 68 HB2 -0.49 -0.12 0.06 -0.04 2.09 1.49 1agnB1 GLU 68 HB3 -0.21 0.04 0.21 -0.04 1.99 1.99 1agnB1 GLU 68 HG2 -0.07 0.26 -0.16 -0.04 2.34 2.33 1agnB1 GLU 68 HG3 -0.10 -0.10 -0.00 -0.04 2.34 2.09 1agnB1 ALA 69 H 0.00 0.40 0.05 -0.55 8.40 8.31 1agnB1 ALA 69 HA 0.01 0.08 0.79 -0.75 4.34 4.46 1agnB1 ALA 69 HB3 0.01 0.00 -0.03 -0.04 1.41 1.36 1agnB1 THR 70 H -0.01 0.57 0.40 -0.55 8.28 8.69 1agnB1 THR 70 HA -0.01 0.20 0.63 -0.75 4.39 4.46 1agnB1 THR 70 HB -0.01 0.05 -0.06 -0.04 4.32 4.26 1agnB1 THR 70 HG23 -0.01 -0.06 0.02 -0.04 1.22 1.13 1agnB1 GLY 71 H -0.03 0.71 0.35 -0.55 8.43 8.91 1agnB1 GLY 71 HA2 -0.07 -0.03 0.72 -0.51 4.01 4.12 1agnB1 GLY 71 HA3 -0.10 0.16 0.53 -0.51 4.01 4.09 1agnB1 ILE 72 H -0.10 0.64 0.39 -0.55 8.25 8.63 1agnB1 ILE 72 HA -0.03 0.27 1.10 -0.75 4.18 4.77 1agnB1 ILE 72 HB -0.03 0.04 -0.05 -0.04 1.89 1.82 1agnB1 ILE 72 HG12 -0.02 -0.06 -0.44 -0.04 1.49 0.93 1agnB1 ILE 72 HG13 -0.01 0.30 -0.28 -0.04 1.21 1.18 1agnB1 ILE 72 HG23 -0.07 -0.04 0.04 -0.04 0.93 0.82 1agnB1 ILE 72 HD13 -0.01 -0.04 -0.00 -0.04 0.88 0.79 1agnB1 VAL 73 H -0.01 0.75 0.16 -0.55 8.24 8.59 1agnB1 VAL 73 HA 0.01 0.02 0.58 -0.75 4.13 3.99 1agnB1 VAL 73 HB 0.01 -0.02 -0.00 -0.04 2.12 2.07 1agnB1 VAL 73 HG13 0.02 0.00 -0.43 -0.04 0.97 0.52 1agnB1 VAL 73 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1agnB1 GLU 74 H 0.06 0.43 0.43 -0.55 8.60 8.97 1agnB1 GLU 74 HA 0.07 0.09 0.63 -0.75 4.29 4.33 1agnB1 GLU 74 HB2 0.25 -0.00 0.01 -0.04 2.09 2.31 1agnB1 GLU 74 HB3 0.23 0.06 0.00 -0.04 1.99 2.24 1agnB1 GLU 74 HG2 0.12 -0.04 0.00 -0.04 2.34 2.38 1agnB1 GLU 74 HG3 0.34 -0.00 -0.06 -0.04 2.34 2.58 1agnB1 SER 75 H 0.06 0.48 0.28 -0.55 8.46 8.73 1agnB1 SER 75 HA 0.03 0.14 0.52 -0.75 4.49 4.42 1agnB1 SER 75 HB2 0.02 0.08 0.09 -0.04 3.95 4.10 1agnB1 SER 75 HB3 0.02 0.06 0.01 -0.04 3.93 3.98 1agnB1 ILE 76 H 0.01 0.26 0.17 -0.55 8.25 8.15 1agnB1 ILE 76 HA 0.02 0.09 0.99 -0.75 4.18 4.52 1agnB1 ILE 76 HB 0.01 -0.00 0.08 -0.04 1.89 1.93 1agnB1 ILE 76 HG12 0.01 -0.10 0.13 -0.04 1.49 1.49 1agnB1 ILE 76 HG13 0.01 0.12 0.04 -0.04 1.21 1.34 1agnB1 ILE 76 HG23 0.01 0.03 -0.26 -0.04 0.93 0.67 1agnB1 ILE 76 HD13 0.01 0.03 0.06 -0.04 0.88 0.94 1agnB1 GLY 77 H 0.01 0.50 0.14 -0.55 8.43 8.54 1agnB1 GLY 77 HA2 0.01 0.16 0.40 -0.51 4.01 4.06 1agnB1 GLY 77 HA3 0.00 0.32 0.35 -0.51 4.01 4.17 1agnB1 GLU 78 H 0.00 0.18 0.13 -0.55 8.60 8.36 1agnB1 GLU 78 HA 0.00 0.22 0.76 -0.75 4.29 4.52 1agnB1 GLU 78 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 1agnB1 GLU 78 HB3 0.00 0.09 0.09 -0.04 1.99 2.13 1agnB1 GLU 78 HG2 -0.00 -0.02 0.11 -0.04 2.34 2.39 1agnB1 GLU 78 HG3 -0.00 -0.09 0.11 -0.04 2.34 2.32 1agnB1 GLY 79 H 0.00 0.29 0.14 -0.55 8.43 8.32 1agnB1 GLY 79 HA2 -0.00 0.06 0.34 -0.51 4.01 3.89 1agnB1 GLY 79 HA3 -0.00 0.11 0.78 -0.51 4.01 4.39 1agnB1 VAL 80 H 0.00 0.14 -0.56 -0.55 8.24 7.27 1agnB1 VAL 80 HA -0.00 -0.07 0.31 -0.75 4.13 3.62 1agnB1 VAL 80 HB 0.00 0.13 0.05 -0.04 2.12 2.26 1agnB1 VAL 80 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1agnB1 VAL 80 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.72 1agnB1 THR 81 H -0.00 -0.06 0.28 -0.55 8.28 7.94 1agnB1 THR 81 HA 0.00 0.25 0.88 -0.75 4.39 4.77 1agnB1 THR 81 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 1agnB1 THR 81 HG23 -0.00 0.05 -0.13 -0.04 1.22 1.10 1agnB1 THR 82 H -0.00 -0.08 0.17 -0.55 8.28 7.82 1agnB1 THR 82 HA -0.00 0.18 0.69 -0.75 4.39 4.51 1agnB1 THR 82 HB -0.00 0.05 0.08 -0.04 4.32 4.41 1agnB1 THR 82 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.22 1agnB1 VAL 83 H 0.00 0.08 -0.14 -0.55 8.24 7.64 1agnB1 VAL 83 HA 0.00 0.21 0.68 -0.75 4.13 4.27 1agnB1 VAL 83 HB 0.01 0.03 -0.10 -0.04 2.12 2.01 1agnB1 VAL 83 HG13 0.00 -0.01 -0.36 -0.04 0.97 0.57 1agnB1 VAL 83 HG23 0.01 -0.03 -0.27 -0.04 0.95 0.62 1agnB1 LYS 84 H 0.01 0.20 0.09 -0.55 8.42 8.16 1agnB1 LYS 84 HA 0.01 0.18 0.72 -0.75 4.32 4.47 1agnB1 LYS 84 HB2 0.01 -0.02 -0.14 -0.04 1.87 1.67 1agnB1 LYS 84 HB3 0.01 -0.00 -0.03 -0.04 1.79 1.73 1agnB1 LYS 84 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 1agnB1 LYS 84 HG3 0.01 0.12 0.04 -0.04 1.46 1.59 1agnB1 LYS 84 HD2 0.01 0.02 0.10 -0.04 1.69 1.78 1agnB1 LYS 84 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 1agnB1 LYS 84 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 1agnB1 LYS 84 HE3 0.01 0.01 0.05 -0.04 2.99 3.01 1agnB1 PRO 85 HA 0.01 0.07 0.27 -0.51 4.44 4.29 1agnB1 PRO 85 HB2 0.01 -0.02 0.04 -0.04 2.28 2.28 1agnB1 PRO 85 HB3 0.02 0.23 -0.04 -0.04 2.02 2.19 1agnB1 PRO 85 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1agnB1 PRO 85 HG3 0.02 -0.11 -0.24 -0.04 2.03 1.66 1agnB1 PRO 85 HD2 0.01 0.12 0.17 -0.04 3.68 3.93 1agnB1 PRO 85 HD3 0.01 0.12 0.14 -0.04 3.65 3.88 1agnB1 GLY 86 H 0.01 0.66 0.25 -0.55 8.43 8.80 1agnB1 GLY 86 HA2 0.00 -0.02 0.37 -0.51 4.01 3.86 1agnB1 GLY 86 HA3 0.01 0.16 0.80 -0.51 4.01 4.46 1agnB1 ASP 87 H 0.01 0.47 -0.31 -0.55 8.40 8.02 1agnB1 ASP 87 HA 0.00 0.02 0.34 -0.75 4.63 4.23 1agnB1 ASP 87 HB2 0.00 0.12 0.12 -0.04 2.71 2.92 1agnB1 ASP 87 HB3 0.00 0.02 -0.09 -0.04 2.70 2.59 1agnB1 LYS 88 H 0.00 0.16 0.20 -0.55 8.42 8.23 1agnB1 LYS 88 HA -0.01 0.20 0.95 -0.75 4.32 4.71 1agnB1 LYS 88 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 1agnB1 LYS 88 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 1agnB1 LYS 88 HG2 -0.00 -0.08 -0.20 -0.04 1.46 1.14 1agnB1 LYS 88 HG3 -0.01 0.08 0.06 -0.04 1.46 1.54 1agnB1 LYS 88 HD2 0.01 0.04 -0.05 -0.04 1.69 1.65 1agnB1 LYS 88 HD3 0.00 -0.07 -0.06 -0.04 1.68 1.51 1agnB1 LYS 88 HE2 -0.00 -0.13 0.00 -0.04 2.99 2.82 1agnB1 LYS 88 HE3 0.00 -0.05 0.05 -0.04 2.99 2.96 1agnB1 VAL 89 H -0.01 0.56 0.28 -0.55 8.24 8.52 1agnB1 VAL 89 HA 0.01 0.18 1.10 -0.75 4.13 4.66 1agnB1 VAL 89 HB 0.01 0.03 -0.20 -0.04 2.12 1.91 1agnB1 VAL 89 HG13 0.00 0.00 -0.50 -0.04 0.97 0.43 1agnB1 VAL 89 HG23 -0.00 -0.02 -0.36 -0.04 0.95 0.53 1agnB1 ILE 90 H 0.02 0.59 0.20 -0.55 8.25 8.51 1agnB1 ILE 90 HA 0.02 0.17 0.96 -0.75 4.18 4.57 1agnB1 ILE 90 HB 0.06 -0.07 0.08 -0.04 1.89 1.91 1agnB1 ILE 90 HG12 0.02 0.04 -0.11 -0.04 1.49 1.40 1agnB1 ILE 90 HG13 0.03 -0.05 -0.21 -0.04 1.21 0.93 1agnB1 ILE 90 HG23 0.07 0.14 -0.01 -0.04 0.93 1.10 1agnB1 ILE 90 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.72 1agnB1 PRO 91 HA 0.05 0.24 0.66 -0.51 4.44 4.88 1agnB1 PRO 91 HB2 0.09 0.02 -0.12 -0.04 2.28 2.22 1agnB1 PRO 91 HB3 0.05 0.04 -0.05 -0.04 2.02 2.02 1agnB1 PRO 91 HG2 0.05 -0.04 -0.07 -0.04 2.03 1.93 1agnB1 PRO 91 HG3 0.02 0.03 -0.19 -0.04 2.03 1.86 1agnB1 PRO 91 HD2 0.02 0.10 -0.07 -0.04 3.68 3.68 1agnB1 PRO 91 HD3 0.01 0.10 -0.23 -0.04 3.65 3.49 1agnB1 LEU 92 H 0.06 0.74 0.24 -0.55 8.37 8.86 1agnB1 LEU 92 HA 0.16 0.15 0.93 -0.75 4.35 4.84 1agnB1 LEU 92 HB2 -0.02 -0.12 0.03 -0.04 1.64 1.49 1agnB1 LEU 92 HB3 -0.06 0.09 -0.06 -0.04 1.64 1.57 1agnB1 LEU 92 HG 0.03 0.12 -0.37 -0.04 1.64 1.38 1agnB1 LEU 92 HD13 -0.06 -0.04 -0.31 -0.04 0.93 0.48 1agnB1 LEU 92 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.68 1agnB1 PHE 93 H 0.34 0.23 0.15 -0.55 8.34 8.50 1agnB1 PHE 93 HA 0.02 0.35 0.38 -0.75 4.62 4.62 1agnB1 PHE 93 HB2 -0.12 -0.08 0.13 -0.04 3.15 3.05 1agnB1 PHE 93 HB3 0.05 0.02 0.12 -0.04 3.06 3.21 1agnB1 PHE 93 HD2 0.02 0.10 -0.01 -0.04 7.28 7.35 1agnB1 PHE 93 HE2 -0.30 0.03 0.02 -0.04 7.38 7.08 1agnB1 PHE 93 HZ -0.19 -0.14 0.03 -0.04 7.32 6.97 1agnB1 LEU 94 H -0.52 0.11 -0.23 -0.55 8.37 7.19 1agnB1 LEU 94 HA -0.18 0.09 0.80 -0.75 4.35 4.30 1agnB1 LEU 94 HB2 -0.61 -0.08 -0.01 -0.04 1.64 0.90 1agnB1 LEU 94 HB3 -0.52 -0.00 0.15 -0.04 1.64 1.23 1agnB1 LEU 94 HG -0.23 0.18 -0.04 -0.04 1.64 1.52 1agnB1 LEU 94 HD13 -0.06 -0.04 0.02 -0.04 0.93 0.81 1agnB1 LEU 94 HD23 -0.25 -0.03 -0.13 -0.04 0.89 0.44 1agnB1 PRO 95 HA -0.09 0.31 0.45 -0.51 4.44 4.61 1agnB1 PRO 95 HB2 -0.06 -0.21 -0.08 -0.04 2.28 1.89 1agnB1 PRO 95 HB3 -0.04 -0.01 -0.10 -0.04 2.02 1.82 1agnB1 PRO 95 HG2 -0.04 -0.02 -0.37 -0.04 2.03 1.56 1agnB1 PRO 95 HG3 -0.03 0.20 -0.17 -0.04 2.03 1.98 1agnB1 PRO 95 HD2 -0.07 -0.03 0.14 -0.04 3.68 3.68 1agnB1 PRO 95 HD3 -0.06 0.42 0.04 -0.04 3.65 4.00 1agnB1 GLN 96 H -0.07 0.40 0.10 -0.55 8.47 8.36 1agnB1 GLN 96 HA -0.08 0.05 0.63 -0.75 4.36 4.20 1agnB1 GLN 96 HB2 -0.13 0.01 -0.08 -0.04 2.15 1.91 1agnB1 GLN 96 HB3 -0.08 0.07 0.23 -0.04 2.02 2.20 1agnB1 GLN 96 HG2 -0.07 -0.13 0.01 -0.04 2.40 2.17 1agnB1 GLN 96 HG3 -0.10 0.12 0.12 -0.04 2.39 2.49 1agnB1 GLN 96 HE21 -0.08 0.07 -0.16 -0.04 6.97 6.75 1agnB1 GLN 96 HE22 -0.14 -0.15 -0.34 -0.04 7.69 7.02 1agnB1 CYS 97 H -0.05 0.06 0.08 -0.55 8.50 8.04 1agnB1 CYS 97 HA -0.03 0.13 0.42 -0.75 4.58 4.34 1agnB1 CYS 97 HB2 -0.03 0.15 0.12 -0.04 2.97 3.17 1agnB1 CYS 97 HB3 -0.03 -0.02 0.15 -0.04 2.97 3.03 1agnB1 ARG 98 H -0.04 -0.04 -0.44 -0.55 8.46 7.39 1agnB1 ARG 98 HA -0.03 0.06 0.16 -0.75 4.34 3.77 1agnB1 ARG 98 HB2 -0.02 0.23 0.04 -0.04 1.90 2.10 1agnB1 ARG 98 HB3 -0.02 0.03 0.15 -0.04 1.80 1.92 1agnB1 ARG 98 HG2 -0.04 -0.04 -0.04 -0.04 1.67 1.51 1agnB1 ARG 98 HG3 -0.03 0.15 -0.17 -0.04 1.67 1.58 1agnB1 ARG 98 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 1agnB1 ARG 98 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 1agnB1 GLU 99 H -0.03 -0.27 -0.40 -0.55 8.60 7.36 1agnB1 GLU 99 HA -0.02 0.36 1.03 -0.75 4.29 4.91 1agnB1 GLU 99 HB2 -0.02 -0.02 -0.11 -0.04 2.09 1.91 1agnB1 GLU 99 HB3 -0.02 -0.03 -0.11 -0.04 1.99 1.79 1agnB1 GLU 99 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1agnB1 GLU 99 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 1agnB1 CYS 100 H -0.03 -0.20 0.06 -0.55 8.50 7.79 1agnB1 CYS 100 HA -0.02 0.26 0.57 -0.75 4.58 4.64 1agnB1 CYS 100 HB2 -0.02 0.05 0.23 -0.04 2.97 3.18 1agnB1 CYS 100 HB3 -0.02 0.07 0.16 -0.04 2.97 3.13 1agnB1 ASN 101 H -0.02 0.15 0.15 -0.55 8.53 8.27 1agnB1 ASN 101 HA -0.02 0.19 0.39 -0.75 4.76 4.57 1agnB1 ASN 101 HB2 -0.02 -0.04 0.17 -0.04 2.88 2.96 1agnB1 ASN 101 HB3 -0.02 0.04 -0.03 -0.04 2.79 2.75 1agnB1 ASN 101 HD21 -0.01 0.05 0.00 -0.04 7.03 7.04 1agnB1 ASN 101 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 1agnB1 ALA 102 H -0.02 0.02 -0.11 -0.55 8.40 7.75 1agnB1 ALA 102 HA -0.02 0.14 0.30 -0.75 4.34 4.00 1agnB1 ALA 102 HB3 -0.03 -0.05 -0.16 -0.04 1.41 1.13 1agnB1 CYS 103 H -0.03 -0.17 -0.50 -0.55 8.50 7.26 1agnB1 CYS 103 HA -0.05 0.15 0.27 -0.75 4.58 4.20 1agnB1 CYS 103 HB2 -0.03 -0.05 -0.06 -0.04 2.97 2.78 1agnB1 CYS 103 HB3 -0.04 0.13 -0.19 -0.04 2.97 2.84 1agnB1 ARG 104 H -0.02 0.45 -0.33 -0.55 8.46 8.00 1agnB1 ARG 104 HA -0.02 0.07 0.22 -0.75 4.34 3.86 1agnB1 ARG 104 HB2 -0.02 0.03 -0.03 -0.04 1.90 1.85 1agnB1 ARG 104 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 1agnB1 ARG 104 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.58 1agnB1 ARG 104 HG3 -0.02 -0.09 -0.25 -0.04 1.67 1.27 1agnB1 ARG 104 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.10 1agnB1 ARG 104 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1agnB1 ASN 105 H -0.02 0.16 -0.66 -0.55 8.53 7.46 1agnB1 ASN 105 HA -0.01 0.10 0.69 -0.75 4.76 4.78 1agnB1 ASN 105 HB2 -0.01 0.01 0.01 -0.04 2.88 2.85 1agnB1 ASN 105 HB3 -0.02 0.00 0.06 -0.04 2.79 2.79 1agnB1 ASN 105 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1agnB1 ASN 105 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 1agnB1 PRO 106 HA -0.02 0.11 0.41 -0.51 4.44 4.43 1agnB1 PRO 106 HB2 -0.01 -0.02 0.07 -0.04 2.28 2.28 1agnB1 PRO 106 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1agnB1 PRO 106 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 1agnB1 PRO 106 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1agnB1 PRO 106 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 1agnB1 PRO 106 HD3 -0.01 0.32 0.34 -0.04 3.65 4.26 1agnB1 ASP 107 H -0.01 0.03 -0.23 -0.55 8.40 7.65 1agnB1 ASP 107 HA -0.01 0.28 0.83 -0.75 4.63 4.98 1agnB1 ASP 107 HB2 -0.00 0.01 0.18 -0.04 2.71 2.85 1agnB1 ASP 107 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 1agnB1 GLY 108 H -0.02 0.56 -0.43 -0.55 8.43 8.00 1agnB1 GLY 108 HA2 -0.02 0.11 0.88 -0.51 4.01 4.48 1agnB1 GLY 108 HA3 -0.02 -0.07 0.23 -0.51 4.01 3.64 1agnB1 ASN 109 H -0.04 -0.18 0.08 -0.55 8.53 7.85 1agnB1 ASN 109 HA -0.07 0.18 0.46 -0.75 4.76 4.57 1agnB1 ASN 109 HB2 -0.14 0.03 -0.02 -0.04 2.88 2.70 1agnB1 ASN 109 HB3 -0.08 0.25 -0.55 -0.04 2.79 2.37 1agnB1 ASN 109 HD21 0.02 0.12 -0.06 -0.04 7.03 7.06 1agnB1 ASN 109 HD22 -0.12 0.25 -0.10 -0.04 7.74 7.72 1agnB1 LEU 110 H -0.04 0.02 0.08 -0.55 8.37 7.89 1agnB1 LEU 110 HA -0.05 0.06 0.40 -0.75 4.35 3.99 1agnB1 LEU 110 HB2 -0.01 0.02 0.13 -0.04 1.64 1.73 1agnB1 LEU 110 HB3 -0.02 -0.01 0.19 -0.04 1.64 1.75 1agnB1 LEU 110 HG -0.02 0.08 -0.13 -0.04 1.64 1.52 1agnB1 LEU 110 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1agnB1 LEU 110 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 1agnB1 CYS 111 H -0.08 0.39 0.38 -0.55 8.50 8.64 1agnB1 CYS 111 HA -0.05 -0.06 0.47 -0.75 4.58 4.19 1agnB1 CYS 111 HB2 -0.07 0.14 0.07 -0.04 2.97 3.07 1agnB1 CYS 111 HB3 -0.07 0.19 -0.01 -0.04 2.97 3.03 1agnB1 ILE 112 H -0.03 0.01 0.18 -0.55 8.25 7.86 1agnB1 ILE 112 HA -0.02 0.16 0.36 -0.75 4.18 3.92 1agnB1 ILE 112 HB -0.02 -0.17 0.19 -0.04 1.89 1.85 1agnB1 ILE 112 HG12 -0.02 0.11 0.10 -0.04 1.49 1.64 1agnB1 ILE 112 HG13 -0.02 -0.05 0.12 -0.04 1.21 1.22 1agnB1 ILE 112 HG23 -0.02 0.03 -0.15 -0.04 0.93 0.75 1agnB1 ILE 112 HD13 -0.02 -0.00 0.07 -0.04 0.88 0.89 1agnB1 ARG 113 H -0.03 -0.12 -0.43 -0.55 8.46 7.33 1agnB1 ARG 113 HA -0.03 0.18 0.51 -0.75 4.34 4.26 1agnB1 ARG 113 HB2 -0.03 -0.04 -0.01 -0.04 1.90 1.77 1agnB1 ARG 113 HB3 -0.03 0.03 0.09 -0.04 1.80 1.85 1agnB1 ARG 113 HG2 -0.02 0.11 -0.03 -0.04 1.67 1.68 1agnB1 ARG 113 HG3 -0.03 -0.18 0.03 -0.04 1.67 1.44 1agnB1 ARG 113 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.18 1agnB1 ARG 113 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.10 1agnB1 SER 114 H -0.03 0.41 -0.21 -0.55 8.46 8.08 1agnB1 SER 114 HA -0.02 0.08 0.30 -0.75 4.49 4.10 1agnB1 SER 114 HB2 -0.00 -0.08 0.09 -0.04 3.95 3.91 1agnB1 SER 114 HB3 -0.04 -0.03 0.18 -0.04 3.93 4.00 1agnB1 ASP 115 H -0.01 0.23 0.11 -0.55 8.40 8.19 1agnB1 ASP 115 HA -0.02 0.20 0.92 -0.75 4.63 4.98 1agnB1 ASP 115 HB2 -0.02 0.22 0.09 -0.04 2.71 2.96 1agnB1 ASP 115 HB3 -0.03 -0.03 0.24 -0.04 2.70 2.83 1agnB1 ILE 116 H -0.01 0.31 -0.15 -0.55 8.25 7.84 1agnB1 ILE 116 HA -0.03 0.14 0.65 -0.75 4.18 4.18 1agnB1 ILE 116 HB -0.01 0.06 0.12 -0.04 1.89 2.02 1agnB1 ILE 116 HG12 -0.01 0.04 -0.19 -0.04 1.49 1.29 1agnB1 ILE 116 HG13 -0.01 0.04 -0.06 -0.04 1.21 1.14 1agnB1 ILE 116 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 1agnB1 ILE 116 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 1agnB1 THR 118 H -0.02 -0.02 -0.26 -0.55 8.28 7.44 1agnB1 THR 118 HA -0.01 0.22 0.63 -0.75 4.39 4.48 1agnB1 THR 118 HB -0.01 0.05 0.02 -0.04 4.32 4.34 1agnB1 THR 118 HG23 -0.02 -0.05 0.03 -0.04 1.22 1.14 1agnB1 GLY 119 H -0.02 0.06 -0.27 -0.55 8.43 7.65 1agnB1 GLY 119 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1agnB1 GLY 119 HA3 0.01 0.27 0.47 -0.51 4.01 4.25 1agnB1 ARG 120 H -0.02 -0.07 -0.09 -0.55 8.46 7.73 1agnB1 ARG 120 HA -0.04 0.15 0.23 -0.75 4.34 3.91 1agnB1 ARG 120 HB2 -0.03 -0.11 0.09 -0.04 1.90 1.81 1agnB1 ARG 120 HB3 -0.03 0.08 -0.04 -0.04 1.80 1.78 1agnB1 ARG 120 HG2 -0.02 0.09 -0.03 -0.04 1.67 1.66 1agnB1 ARG 120 HG3 -0.02 -0.21 0.03 -0.04 1.67 1.43 1agnB1 ARG 120 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.18 1agnB1 ARG 120 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 1agnB1 GLY 121 H -0.01 -0.10 -0.17 -0.55 8.43 7.60 1agnB1 GLY 121 HA2 0.07 0.09 0.17 -0.51 4.01 3.84 1agnB1 GLY 121 HA3 -0.03 0.17 0.42 -0.51 4.01 4.06 1agnB1 VAL 122 H -0.06 0.11 -0.04 -0.55 8.24 7.69 1agnB1 VAL 122 HA -0.30 0.14 0.62 -0.75 4.13 3.84 1agnB1 VAL 122 HB -0.02 0.03 -0.54 -0.04 2.12 1.55 1agnB1 VAL 122 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.64 1agnB1 VAL 122 HG23 0.02 0.09 -0.44 -0.04 0.95 0.57 1agnB1 LEU 123 H -0.27 0.70 0.26 -0.55 8.37 8.51 1agnB1 LEU 123 HA -0.11 0.15 0.78 -0.75 4.35 4.41 1agnB1 LEU 123 HB2 -0.11 0.02 0.00 -0.04 1.64 1.51 1agnB1 LEU 123 HB3 -0.06 -0.12 0.06 -0.04 1.64 1.49 1agnB1 LEU 123 HG -0.25 0.03 -0.02 -0.04 1.64 1.37 1agnB1 LEU 123 HD13 0.02 0.01 -0.19 -0.04 0.93 0.73 1agnB1 LEU 123 HD23 0.05 0.04 -0.05 -0.04 0.89 0.89 1agnB1 ALA 124 H -0.04 0.12 0.15 -0.55 8.40 8.08 1agnB1 ALA 124 HA -0.03 0.11 0.25 -0.75 4.34 3.92 1agnB1 ALA 124 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1agnB1 ASP 125 H -0.04 -0.01 -0.47 -0.55 8.40 7.34 1agnB1 ASP 125 HA -0.02 0.19 0.67 -0.75 4.63 4.71 1agnB1 ASP 125 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 1agnB1 ASP 125 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 1agnB1 GLY 126 H -0.04 0.45 -0.42 -0.55 8.43 7.87 1agnB1 GLY 126 HA2 -0.03 -0.00 0.21 -0.51 4.01 3.67 1agnB1 GLY 126 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 1agnB1 THR 127 H -0.07 0.01 -0.22 -0.55 8.28 7.45 1agnB1 THR 127 HA -0.03 0.28 0.91 -0.75 4.39 4.80 1agnB1 THR 127 HB -0.03 0.07 0.06 -0.04 4.32 4.38 1agnB1 THR 127 HG23 -0.02 0.09 -0.18 -0.04 1.22 1.07 1agnB1 THR 128 H -0.06 0.29 0.18 -0.55 8.28 8.15 1agnB1 THR 128 HA -0.21 0.03 1.00 -0.75 4.39 4.45 1agnB1 THR 128 HB 0.00 0.17 0.21 -0.04 4.32 4.66 1agnB1 THR 128 HG23 -0.13 -0.00 -0.06 -0.04 1.22 0.99 1agnB1 ARG 129 H 0.32 0.08 0.16 -0.55 8.46 8.48 1agnB1 ARG 129 HA -0.04 0.16 0.66 -0.75 4.34 4.36 1agnB1 ARG 129 HB2 -0.59 -0.00 0.09 -0.04 1.90 1.36 1agnB1 ARG 129 HB3 -0.12 0.01 0.00 -0.04 1.80 1.65 1agnB1 ARG 129 HG2 0.03 -0.08 -0.11 -0.04 1.67 1.47 1agnB1 ARG 129 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.56 1agnB1 ARG 129 HD2 -0.01 0.07 -0.24 -0.04 3.22 2.99 1agnB1 ARG 129 HD3 -0.02 0.07 -0.11 -0.04 3.22 3.12 1agnB1 PHE 130 H -0.42 0.07 0.08 -0.55 8.34 7.51 1agnB1 PHE 130 HA -0.01 0.25 0.74 -0.75 4.62 4.84 1agnB1 PHE 130 HB2 -0.04 0.07 -0.06 -0.04 3.15 3.09 1agnB1 PHE 130 HB3 -0.04 -0.00 -0.05 -0.04 3.06 2.93 1agnB1 PHE 130 HD2 -0.07 0.06 -0.21 -0.04 7.28 7.02 1agnB1 PHE 130 HE2 -0.17 -0.01 -0.03 -0.04 7.38 7.13 1agnB1 PHE 130 HZ -0.22 0.15 0.13 -0.04 7.32 7.34 1agnB1 THR 131 H 0.15 0.26 0.32 -0.55 8.28 8.46 1agnB1 THR 131 HA 0.08 0.26 0.81 -0.75 4.39 4.79 1agnB1 THR 131 HB 0.07 -0.14 -0.06 -0.04 4.32 4.14 1agnB1 THR 131 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.07 1agnB1 CYS 132 H 0.13 0.73 -0.06 -0.55 8.50 8.75 1agnB1 CYS 132 HA 0.13 0.06 0.64 -0.75 4.58 4.65 1agnB1 CYS 132 HB2 0.08 0.04 -0.11 -0.04 2.97 2.94 1agnB1 CYS 132 HB3 0.12 0.03 -0.15 -0.04 2.97 2.92 1agnB1 LYS 133 H 0.12 0.18 0.10 -0.55 8.42 8.27 1agnB1 LYS 133 HA 0.07 0.03 0.34 -0.75 4.32 4.01 1agnB1 LYS 133 HB2 0.15 0.27 0.17 -0.04 1.87 2.43 1agnB1 LYS 133 HB3 0.02 -0.01 0.26 -0.04 1.79 2.02 1agnB1 LYS 133 HG2 0.05 -0.00 0.05 -0.04 1.46 1.51 1agnB1 LYS 133 HG3 0.15 -0.03 -0.11 -0.04 1.46 1.43 1agnB1 LYS 133 HD2 0.08 -0.02 -0.03 -0.04 1.69 1.68 1agnB1 LYS 133 HD3 0.11 0.05 -0.10 -0.04 1.68 1.69 1agnB1 LYS 133 HE2 -0.37 0.00 0.00 -0.04 2.99 2.58 1agnB1 LYS 133 HE3 -0.16 0.01 0.05 -0.04 2.99 2.84 1agnB1 GLY 134 H 0.08 0.05 -0.19 -0.55 8.43 7.82 1agnB1 GLY 134 HA2 0.05 -0.00 0.29 -0.51 4.01 3.85 1agnB1 GLY 134 HA3 0.05 0.14 0.55 -0.51 4.01 4.24 1agnB1 LYS 135 H 0.14 0.38 -0.78 -0.55 8.42 7.60 1agnB1 LYS 135 HA 0.10 0.07 0.30 -0.75 4.32 4.04 1agnB1 LYS 135 HB2 0.34 0.16 0.10 -0.04 1.87 2.43 1agnB1 LYS 135 HB3 0.27 0.11 -0.00 -0.04 1.79 2.13 1agnB1 LYS 135 HG2 0.15 -0.01 0.07 -0.04 1.46 1.62 1agnB1 LYS 135 HG3 0.17 0.01 0.07 -0.04 1.46 1.66 1agnB1 LYS 135 HD2 0.08 0.03 -0.06 -0.04 1.69 1.70 1agnB1 LYS 135 HD3 0.08 0.02 0.03 -0.04 1.68 1.77 1agnB1 LYS 135 HE2 0.06 -0.00 0.03 -0.04 2.99 3.03 1agnB1 LYS 135 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 1agnB1 PRO 136 HA 0.01 0.16 0.69 -0.51 4.44 4.79 1agnB1 PRO 136 HB2 -0.14 0.02 -0.01 -0.04 2.28 2.11 1agnB1 PRO 136 HB3 -0.02 0.02 0.13 -0.04 2.02 2.10 1agnB1 PRO 136 HG2 0.00 0.05 0.14 -0.04 2.03 2.18 1agnB1 PRO 136 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1agnB1 PRO 136 HD2 0.08 0.05 0.24 -0.04 3.68 4.01 1agnB1 PRO 136 HD3 0.04 0.16 0.17 -0.04 3.65 3.99 1agnB1 VAL 137 H 0.01 0.55 0.08 -0.55 8.24 8.33 1agnB1 VAL 137 HA -0.07 0.23 0.77 -0.75 4.13 4.31 1agnB1 VAL 137 HB 0.16 -0.12 -0.24 -0.04 2.12 1.88 1agnB1 VAL 137 HG13 -0.04 0.00 -0.36 -0.04 0.97 0.53 1agnB1 VAL 137 HG23 -0.10 0.02 -0.43 -0.04 0.95 0.40 1agnB1 HIS 138 H 0.06 0.54 0.06 -0.55 8.41 8.53 1agnB1 HIS 138 HA 0.14 0.06 0.70 -0.75 4.63 4.78 1agnB1 HIS 138 HB2 0.01 0.17 0.10 -0.04 3.26 3.50 1agnB1 HIS 138 HB3 0.05 0.01 0.15 -0.04 3.20 3.37 1agnB1 HIS 138 HD2 0.05 0.14 -0.33 -0.04 6.97 6.79 1agnB1 HIS 138 HE1 0.01 -0.06 -0.06 -0.04 7.75 7.61 1agnB1 HIS 139 H 0.32 0.26 0.01 -0.55 8.41 8.46 1agnB1 HIS 139 HA 0.26 0.17 0.51 -0.75 4.63 4.82 1agnB1 HIS 139 HB2 0.05 -0.13 -0.34 -0.04 3.26 2.81 1agnB1 HIS 139 HB3 0.10 0.02 -0.14 -0.04 3.20 3.13 1agnB1 HIS 139 HD2 -0.16 0.07 0.04 -0.04 6.97 6.87 1agnB1 HIS 139 HE1 -0.23 0.04 0.01 -0.04 7.75 7.52 1agnB1 PHE 140 H 0.34 0.28 0.05 -0.55 8.34 8.46 1agnB1 PHE 140 HA 0.02 0.16 0.79 -0.75 4.62 4.83 1agnB1 PHE 140 HB2 -0.01 0.15 -0.19 -0.04 3.15 3.06 1agnB1 PHE 140 HB3 0.02 0.01 0.14 -0.04 3.06 3.19 1agnB1 PHE 140 HD2 -0.03 0.08 -0.08 -0.04 7.28 7.20 1agnB1 PHE 140 HE2 -0.08 -0.03 -0.10 -0.04 7.38 7.13 1agnB1 PHE 140 HZ -0.09 0.01 -0.18 -0.04 7.32 7.02 1agnB1 MET 141 H -0.30 0.21 0.13 -0.55 8.47 7.97 1agnB1 MET 141 HA -0.15 0.07 0.47 -0.75 4.52 4.16 1agnB1 MET 141 HB2 -0.49 -0.03 -0.12 -0.04 2.15 1.47 1agnB1 MET 141 HB3 -0.12 0.06 0.17 -0.04 2.03 2.10 1agnB1 MET 141 HG2 -0.53 0.15 0.12 -0.04 2.63 2.33 1agnB1 MET 141 HG3 -1.96 -0.06 -0.02 -0.04 2.56 0.49 1agnB1 MET 141 HE3 -0.99 -0.02 -0.08 -0.04 2.10 0.97 1agnB1 ASN 142 H 0.03 0.02 -0.16 -0.55 8.53 7.87 1agnB1 ASN 142 HA 0.07 -0.01 0.27 -0.75 4.76 4.33 1agnB1 ASN 142 HB2 0.05 0.19 -0.23 -0.04 2.88 2.85 1agnB1 ASN 142 HB3 0.04 -0.03 0.21 -0.04 2.79 2.98 1agnB1 ASN 142 HD21 -0.01 0.24 -0.09 -0.04 7.03 7.13 1agnB1 ASN 142 HD22 0.01 0.04 -0.05 -0.04 7.74 7.70 1agnB1 THR 143 H 0.13 0.58 -0.51 -0.55 8.28 7.94 1agnB1 THR 143 HA 0.12 0.16 0.83 -0.75 4.39 4.75 1agnB1 THR 143 HB 0.13 -0.04 -0.13 -0.04 4.32 4.24 1agnB1 THR 143 HG23 0.17 0.05 -0.44 -0.04 1.22 0.96 1agnB1 SER 144 H 0.20 0.17 0.11 -0.55 8.46 8.39 1agnB1 SER 144 HA 0.16 0.14 0.35 -0.75 4.49 4.39 1agnB1 SER 144 HB2 0.23 0.26 0.33 -0.04 3.95 4.72 1agnB1 SER 144 HB3 0.22 -0.05 0.12 -0.04 3.93 4.18 1agnB1 THR 145 H -0.01 0.25 0.03 -0.55 8.28 8.00 1agnB1 THR 145 HA 0.01 0.35 0.92 -0.75 4.39 4.91 1agnB1 THR 145 HB 0.02 0.03 -0.06 -0.04 4.32 4.27 1agnB1 THR 145 HG23 0.04 0.02 -0.45 -0.04 1.22 0.79 1agnB1 PHE 146 H 0.10 0.46 0.03 -0.55 8.34 8.38 1agnB1 PHE 146 HA 0.22 0.14 0.53 -0.75 4.62 4.76 1agnB1 PHE 146 HB2 0.17 0.10 0.05 -0.04 3.15 3.43 1agnB1 PHE 146 HB3 0.37 -0.08 0.20 -0.04 3.06 3.50 1agnB1 PHE 146 HD2 0.27 0.10 -0.18 -0.04 7.28 7.44 1agnB1 PHE 146 HE2 0.33 0.07 -0.14 -0.04 7.38 7.61 1agnB1 PHE 146 HZ 0.11 -0.05 -0.03 -0.04 7.32 7.30 1agnB1 THR 147 H -0.06 0.59 -0.84 -0.55 8.28 7.43 1agnB1 THR 147 HA -0.14 0.11 0.92 -0.75 4.39 4.52 1agnB1 THR 147 HB -0.19 0.18 -0.20 -0.04 4.32 4.06 1agnB1 THR 147 HG23 -0.21 -0.14 0.04 -0.04 1.22 0.87 1agnB1 GLU 148 H -0.14 0.42 0.26 -0.55 8.60 8.59 1agnB1 GLU 148 HA -0.74 0.11 0.54 -0.75 4.29 3.45 1agnB1 GLU 148 HB2 0.09 -0.02 0.15 -0.04 2.09 2.27 1agnB1 GLU 148 HB3 -0.05 0.02 0.15 -0.04 1.99 2.07 1agnB1 GLU 148 HG2 0.06 -0.02 0.04 -0.04 2.34 2.38 1agnB1 GLU 148 HG3 0.03 0.26 0.28 -0.04 2.34 2.87 1agnB1 TYR 149 H -0.02 0.13 -0.07 -0.55 8.29 7.77 1agnB1 TYR 149 HA -0.11 0.29 0.95 -0.75 4.56 4.94 1agnB1 TYR 149 HB2 -0.04 -0.11 -0.06 -0.04 3.06 2.81 1agnB1 TYR 149 HB3 -0.00 0.05 -0.03 -0.04 2.98 2.95 1agnB1 TYR 149 HD2 -0.04 -0.06 -0.25 -0.04 7.15 6.75 1agnB1 TYR 149 HE2 -0.02 -0.03 -0.07 -0.04 6.85 6.68 1agnB1 THR 150 H 0.12 0.60 0.33 -0.55 8.28 8.78 1agnB1 THR 150 HA 0.40 0.06 0.48 -0.75 4.39 4.58 1agnB1 THR 150 HB 0.08 0.03 -0.14 -0.04 4.32 4.25 1agnB1 THR 150 HG23 0.05 -0.04 -0.29 -0.04 1.22 0.90 1agnB1 VAL 151 H 0.00 0.24 0.17 -0.55 8.24 8.10 1agnB1 VAL 151 HA 0.05 0.33 1.16 -0.75 4.13 4.93 1agnB1 VAL 151 HB -0.02 -0.09 0.00 -0.04 2.12 1.97 1agnB1 VAL 151 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 1agnB1 VAL 151 HG23 0.03 0.02 -0.24 -0.04 0.95 0.73 1agnB1 VAL 152 H 0.04 0.64 0.33 -0.55 8.24 8.69 1agnB1 VAL 152 HA 0.07 0.14 0.80 -0.75 4.13 4.38 1agnB1 VAL 152 HB 0.05 0.05 0.17 -0.04 2.12 2.36 1agnB1 VAL 152 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 1agnB1 VAL 152 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 1agnB1 ASP 153 H 0.03 0.18 0.18 -0.55 8.40 8.24 1agnB1 ASP 153 HA 0.01 0.17 0.79 -0.75 4.63 4.84 1agnB1 ASP 153 HB2 0.00 0.05 0.20 -0.04 2.71 2.91 1agnB1 ASP 153 HB3 -0.01 -0.13 0.10 -0.04 2.70 2.62 1agnB1 GLU 154 H -0.00 0.61 0.33 -0.55 8.60 9.00 1agnB1 GLU 154 HA 0.00 0.08 0.31 -0.75 4.29 3.93 1agnB1 GLU 154 HB2 -0.00 0.14 0.09 -0.04 2.09 2.27 1agnB1 GLU 154 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 1agnB1 GLU 154 HG2 -0.01 0.05 -0.14 -0.04 2.34 2.20 1agnB1 GLU 154 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.36 1agnB1 SER 155 H -0.01 0.04 -0.28 -0.55 8.46 7.66 1agnB1 SER 155 HA -0.02 0.22 0.40 -0.75 4.49 4.32 1agnB1 SER 155 HB2 -0.04 -0.25 -0.07 -0.04 3.95 3.56 1agnB1 SER 155 HB3 -0.02 0.07 0.04 -0.04 3.93 3.97 1agnB1 SER 156 H -0.00 0.50 -0.57 -0.55 8.46 7.84 1agnB1 SER 156 HA -0.02 0.14 0.83 -0.75 4.49 4.69 1agnB1 SER 156 HB2 0.02 0.00 0.18 -0.04 3.95 4.11 1agnB1 SER 156 HB3 0.03 0.24 0.29 -0.04 3.93 4.45 1agnB1 VAL 157 H -0.01 0.38 -0.37 -0.55 8.24 7.70 1agnB1 VAL 157 HA 0.02 0.21 0.90 -0.75 4.13 4.51 1agnB1 VAL 157 HB 0.00 0.04 -0.01 -0.04 2.12 2.11 1agnB1 VAL 157 HG13 0.01 -0.03 -0.41 -0.04 0.97 0.51 1agnB1 VAL 157 HG23 0.02 -0.00 -0.33 -0.04 0.95 0.59 1agnB1 ALA 158 H 0.02 0.49 0.08 -0.55 8.40 8.44 1agnB1 ALA 158 HA -0.00 0.20 0.89 -0.75 4.34 4.68 1agnB1 ALA 158 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1agnB1 LYS 159 H 0.00 0.23 0.09 -0.55 8.42 8.19 1agnB1 LYS 159 HA 0.01 0.09 0.72 -0.75 4.32 4.39 1agnB1 LYS 159 HB2 0.01 -0.02 0.02 -0.04 1.87 1.83 1agnB1 LYS 159 HB3 0.01 0.01 0.20 -0.04 1.79 1.96 1agnB1 LYS 159 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.30 1agnB1 LYS 159 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 1agnB1 LYS 159 HD2 0.01 -0.11 0.09 -0.04 1.69 1.63 1agnB1 LYS 159 HD3 0.00 0.15 0.11 -0.04 1.68 1.90 1agnB1 LYS 159 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1agnB1 LYS 159 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1agnB1 ILE 160 H 0.01 0.46 0.31 -0.55 8.25 8.48 1agnB1 ILE 160 HA 0.03 0.16 0.76 -0.75 4.18 4.37 1agnB1 ILE 160 HB 0.03 -0.12 0.10 -0.04 1.89 1.85 1agnB1 ILE 160 HG12 0.01 -0.00 -0.25 -0.04 1.49 1.21 1agnB1 ILE 160 HG13 0.01 0.05 -0.31 -0.04 1.21 0.93 1agnB1 ILE 160 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 1agnB1 ILE 160 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.64 1agnB1 ASP 161 H 0.03 0.09 0.13 -0.55 8.40 8.10 1agnB1 ASP 161 HA 0.02 0.09 0.57 -0.75 4.63 4.55 1agnB1 ASP 161 HB2 0.04 0.06 0.11 -0.04 2.71 2.87 1agnB1 ASP 161 HB3 0.05 -0.04 0.08 -0.04 2.70 2.74 1agnB1 ASP 162 H 0.01 0.16 0.20 -0.55 8.40 8.23 1agnB1 ASP 162 HA 0.01 0.11 0.30 -0.75 4.63 4.30 1agnB1 ASP 162 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 1agnB1 ASP 162 HB3 0.01 0.05 0.07 -0.04 2.70 2.78 1agnB1 ALA 163 H 0.02 0.02 -0.20 -0.55 8.40 7.69 1agnB1 ALA 163 HA 0.02 0.10 0.37 -0.75 4.34 4.08 1agnB1 ALA 163 HB3 0.02 -0.00 0.03 -0.04 1.41 1.42 1agnB1 ALA 164 H 0.04 0.37 -0.52 -0.55 8.40 7.74 1agnB1 ALA 164 HA 0.12 0.05 0.35 -0.75 4.34 4.10 1agnB1 ALA 164 HB3 0.04 -0.02 0.00 -0.04 1.41 1.39 1agnB1 PRO 165 HA 0.03 0.23 0.55 -0.51 4.44 4.74 1agnB1 PRO 165 HB2 0.05 -0.10 0.01 -0.04 2.28 2.20 1agnB1 PRO 165 HB3 0.06 0.14 0.09 -0.04 2.02 2.27 1agnB1 PRO 165 HG2 0.11 -0.20 0.15 -0.04 2.03 2.05 1agnB1 PRO 165 HG3 0.24 0.10 0.08 -0.04 2.03 2.41 1agnB1 PRO 165 HD2 0.28 0.02 0.19 -0.04 3.68 4.12 1agnB1 PRO 165 HD3 0.15 0.32 0.23 -0.04 3.65 4.31 1agnB1 PRO 166 HA -0.02 0.04 0.27 -0.51 4.44 4.22 1agnB1 PRO 166 HB2 0.01 -0.00 0.03 -0.04 2.28 2.27 1agnB1 PRO 166 HB3 -0.00 -0.00 -0.03 -0.04 2.02 1.95 1agnB1 PRO 166 HG2 -0.00 0.06 0.05 -0.04 2.03 2.09 1agnB1 PRO 166 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 1agnB1 PRO 166 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 1agnB1 PRO 166 HD3 0.01 0.60 0.38 -0.04 3.65 4.60 1agnB1 GLU 167 H 0.00 0.20 -0.27 -0.55 8.60 7.98 1agnB1 GLU 167 HA 0.00 0.08 0.40 -0.75 4.29 4.03 1agnB1 GLU 167 HB2 0.01 0.06 -0.02 -0.04 2.09 2.10 1agnB1 GLU 167 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 1agnB1 GLU 167 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 1agnB1 GLU 167 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.23 1agnB1 LYS 168 H -0.05 0.39 -0.57 -0.55 8.42 7.63 1agnB1 LYS 168 HA -0.07 0.17 0.75 -0.75 4.32 4.42 1agnB1 LYS 168 HB2 -0.05 0.11 0.08 -0.04 1.87 1.98 1agnB1 LYS 168 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.63 1agnB1 LYS 168 HG2 0.02 0.12 -0.15 -0.04 1.46 1.41 1agnB1 LYS 168 HG3 0.02 -0.13 -0.47 -0.04 1.46 0.84 1agnB1 LYS 168 HD2 0.14 0.04 -0.05 -0.04 1.69 1.78 1agnB1 LYS 168 HD3 0.14 -0.04 -0.05 -0.04 1.68 1.68 1agnB1 LYS 168 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 1agnB1 LYS 168 HE3 0.05 0.03 -0.05 -0.04 2.99 2.98 1agnB1 VAL 169 H -0.20 0.59 0.06 -0.55 8.24 8.15 1agnB1 VAL 169 HA -0.39 0.06 0.34 -0.75 4.13 3.39 1agnB1 VAL 169 HB -0.12 -0.01 0.02 -0.04 2.12 1.97 1agnB1 VAL 169 HG13 -0.39 0.02 -0.02 -0.04 0.97 0.54 1agnB1 VAL 169 HG23 -0.06 0.08 -0.37 -0.04 0.95 0.55 1agnB1 CYS 170 H -0.08 0.22 -0.59 -0.55 8.50 7.51 1agnB1 CYS 170 HA -0.02 0.26 0.19 -0.75 4.58 4.25 1agnB1 CYS 170 HB2 -0.01 -0.08 -0.29 -0.04 2.97 2.55 1agnB1 CYS 170 HB3 -0.01 0.22 -0.13 -0.04 2.97 3.01 1agnB1 LEU 171 H -0.07 0.47 -0.47 -0.55 8.37 7.75 1agnB1 LEU 171 HA -0.02 -0.04 0.33 -0.75 4.35 3.86 1agnB1 LEU 171 HB2 -0.07 0.20 -0.00 -0.04 1.64 1.72 1agnB1 LEU 171 HB3 0.02 -0.18 -0.01 -0.04 1.64 1.43 1agnB1 LEU 171 HG -0.05 0.14 -0.06 -0.04 1.64 1.62 1agnB1 LEU 171 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.82 1agnB1 LEU 171 HD23 -0.02 -0.04 -0.10 -0.04 0.89 0.69 1agnB1 ILE 172 H -0.01 0.53 -0.51 -0.55 8.25 7.71 1agnB1 ILE 172 HA 0.15 -0.10 0.37 -0.75 4.18 3.83 1agnB1 ILE 172 HB 0.04 0.30 0.07 -0.04 1.89 2.26 1agnB1 ILE 172 HG12 0.36 -0.05 -0.13 -0.04 1.49 1.63 1agnB1 ILE 172 HG13 -0.01 -0.07 -0.06 -0.04 1.21 1.03 1agnB1 ILE 172 HG23 0.14 0.00 0.01 -0.04 0.93 1.04 1agnB1 ILE 172 HD13 0.13 0.01 -0.14 -0.04 0.88 0.84 1agnB1 GLY 173 H 0.02 0.38 -0.65 -0.55 8.43 7.63 1agnB1 GLY 173 HA2 0.14 0.16 0.58 -0.51 4.01 4.39 1agnB1 GLY 173 HA3 0.06 0.10 0.35 -0.51 4.01 4.02 1agnB1 CYS 174 H -0.05 0.24 -0.41 -0.55 8.50 7.74 1agnB1 CYS 174 HA -0.21 0.11 0.25 -0.75 4.58 3.97 1agnB1 CYS 174 HB2 -0.03 0.26 0.14 -0.04 2.97 3.29 1agnB1 CYS 174 HB3 -0.14 -0.13 0.05 -0.04 2.97 2.71 1agnB1 GLY 175 H -0.06 0.12 0.11 -0.55 8.43 8.05 1agnB1 GLY 175 HA2 -0.02 -0.06 0.27 -0.51 4.01 3.68 1agnB1 GLY 175 HA3 -0.00 0.07 0.33 -0.51 4.01 3.89 1agnB1 PHE 176 H 0.12 0.37 -0.03 -0.55 8.34 8.24 1agnB1 PHE 176 HA -0.06 0.05 0.40 -0.75 4.62 4.27 1agnB1 PHE 176 HB2 -0.08 -0.01 -0.07 -0.04 3.15 2.95 1agnB1 PHE 176 HB3 -0.10 -0.00 -0.27 -0.04 3.06 2.65 1agnB1 PHE 176 HD2 -0.17 -0.05 -0.13 -0.04 7.28 6.90 1agnB1 PHE 176 HE2 -0.82 0.08 -0.13 -0.04 7.38 6.47 1agnB1 PHE 176 HZ -1.95 0.10 -0.15 -0.04 7.32 5.28 1agnB1 SER 177 H -0.03 0.14 -0.22 -0.55 8.46 7.80 1agnB1 SER 177 HA -0.21 0.08 0.34 -0.75 4.49 3.95 1agnB1 SER 177 HB2 -0.17 -0.04 -0.09 -0.04 3.95 3.61 1agnB1 SER 177 HB3 0.28 0.01 -0.14 -0.04 3.93 4.05 1agnB1 THR 178 H -0.12 0.65 -0.26 -0.55 8.28 8.00 1agnB1 THR 178 HA 0.03 -0.12 0.13 -0.75 4.39 3.67 1agnB1 THR 178 HB -0.04 0.10 0.08 -0.04 4.32 4.41 1agnB1 THR 178 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 1agnB1 GLY 179 H -0.05 0.47 -0.01 -0.55 8.43 8.29 1agnB1 GLY 179 HA2 -0.07 -0.05 0.16 -0.51 4.01 3.54 1agnB1 GLY 179 HA3 -0.05 0.11 0.19 -0.51 4.01 3.75 1agnB1 TYR 180 H -0.22 0.61 -0.29 -0.55 8.29 7.84 1agnB1 TYR 180 HA -0.24 0.09 0.42 -0.75 4.56 4.08 1agnB1 TYR 180 HB2 -1.13 -0.03 0.02 -0.04 3.06 1.88 1agnB1 TYR 180 HB3 -0.80 0.03 0.06 -0.04 2.98 2.23 1agnB1 TYR 180 HD2 -0.21 -0.00 -0.16 -0.04 7.15 6.73 1agnB1 TYR 180 HE2 -0.00 0.06 -0.10 -0.04 6.85 6.77 1agnB1 GLY 181 H -0.09 0.59 -0.06 -0.55 8.43 8.32 1agnB1 GLY 181 HA2 -0.19 -0.01 0.44 -0.51 4.01 3.74 1agnB1 GLY 181 HA3 -0.03 0.17 0.41 -0.51 4.01 4.05 1agnB1 ALA 182 H -0.07 0.67 -0.24 -0.55 8.40 8.21 1agnB1 ALA 182 HA 0.08 -0.08 0.21 -0.75 4.34 3.80 1agnB1 ALA 182 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 1agnB1 ALA 183 H -0.22 0.38 -0.30 -0.55 8.40 7.70 1agnB1 ALA 183 HA 0.22 0.06 0.56 -0.75 4.34 4.42 1agnB1 ALA 183 HB3 -0.37 -0.00 -0.03 -0.04 1.41 0.97 1agnB1 VAL 184 H -0.34 0.49 0.01 -0.55 8.24 7.85 1agnB1 VAL 184 HA -0.18 0.17 0.57 -0.75 4.13 3.93 1agnB1 VAL 184 HB -0.60 -0.04 0.04 -0.04 2.12 1.48 1agnB1 VAL 184 HG13 -0.15 0.00 -0.19 -0.04 0.97 0.60 1agnB1 VAL 184 HG23 -0.69 -0.01 -0.04 -0.04 0.95 0.18 1agnB1 LYS 185 H -0.13 0.47 0.09 -0.55 8.42 8.30 1agnB1 LYS 185 HA -0.04 0.19 0.80 -0.75 4.32 4.52 1agnB1 LYS 185 HB2 -0.05 -0.03 0.19 -0.04 1.87 1.94 1agnB1 LYS 185 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.75 1agnB1 LYS 185 HG2 -0.03 -0.03 -0.09 -0.04 1.46 1.28 1agnB1 LYS 185 HG3 -0.01 -0.08 -0.07 -0.04 1.46 1.26 1agnB1 LYS 185 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 1agnB1 LYS 185 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1agnB1 LYS 185 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.89 1agnB1 LYS 185 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1agnB1 THR 186 H 0.00 0.34 -0.05 -0.55 8.28 8.03 1agnB1 THR 186 HA 0.02 0.05 0.33 -0.75 4.39 4.04 1agnB1 THR 186 HB 0.09 0.07 0.11 -0.04 4.32 4.55 1agnB1 THR 186 HG23 0.06 -0.01 -0.20 -0.04 1.22 1.02 1agnB1 GLY 187 H 0.11 0.62 -0.02 -0.55 8.43 8.60 1agnB1 GLY 187 HA2 0.06 0.04 0.31 -0.51 4.01 3.91 1agnB1 GLY 187 HA3 0.07 -0.08 0.22 -0.51 4.01 3.72 1agnB1 LYS 188 H -0.02 -0.03 -0.94 -0.55 8.42 6.88 1agnB1 LYS 188 HA -0.06 0.23 0.12 -0.75 4.32 3.85 1agnB1 LYS 188 HB2 0.02 0.01 -0.30 -0.04 1.87 1.57 1agnB1 LYS 188 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.78 1agnB1 LYS 188 HG2 -0.02 0.08 0.04 -0.04 1.46 1.52 1agnB1 LYS 188 HG3 0.00 0.32 -0.19 -0.04 1.46 1.56 1agnB1 LYS 188 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 1agnB1 LYS 188 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.57 1agnB1 LYS 188 HE2 0.01 -0.12 0.00 -0.04 2.99 2.84 1agnB1 LYS 188 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 1agnB1 VAL 189 H -0.17 0.49 -0.12 -0.55 8.24 7.89 1agnB1 VAL 189 HA -0.89 -0.05 0.24 -0.75 4.13 2.67 1agnB1 VAL 189 HB -0.16 0.01 -0.03 -0.04 2.12 1.90 1agnB1 VAL 189 HG13 -0.17 -0.02 -0.21 -0.04 0.97 0.53 1agnB1 VAL 189 HG23 -0.19 -0.00 -0.04 -0.04 0.95 0.68 1agnB1 LYS 190 H -0.12 0.01 0.15 -0.55 8.42 7.89 1agnB1 LYS 190 HA -0.00 0.24 0.72 -0.75 4.32 4.52 1agnB1 LYS 190 HB2 0.22 -0.10 0.13 -0.04 1.87 2.07 1agnB1 LYS 190 HB3 0.07 0.03 -0.16 -0.04 1.79 1.69 1agnB1 LYS 190 HG2 0.04 0.02 0.07 -0.04 1.46 1.55 1agnB1 LYS 190 HG3 0.10 0.11 0.05 -0.04 1.46 1.68 1agnB1 LYS 190 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 1agnB1 LYS 190 HD3 0.08 -0.01 0.02 -0.04 1.68 1.73 1agnB1 LYS 190 HE2 0.05 -0.05 -0.06 -0.04 2.99 2.88 1agnB1 LYS 190 HE3 0.02 0.07 -0.02 -0.04 2.99 3.01 1agnB1 PRO 191 HA 0.01 0.09 0.23 -0.51 4.44 4.27 1agnB1 PRO 191 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 1agnB1 PRO 191 HB3 0.01 0.15 0.21 -0.04 2.02 2.35 1agnB1 PRO 191 HG2 0.01 -0.04 0.18 -0.04 2.03 2.14 1agnB1 PRO 191 HG3 0.01 0.00 0.14 -0.04 2.03 2.14 1agnB1 PRO 191 HD2 0.01 0.03 0.25 -0.04 3.68 3.92 1agnB1 PRO 191 HD3 0.00 0.25 0.27 -0.04 3.65 4.14 1agnB1 GLY 192 H 0.03 0.55 0.22 -0.55 8.43 8.68 1agnB1 GLY 192 HA2 0.02 -0.02 0.48 -0.51 4.01 3.99 1agnB1 GLY 192 HA3 0.02 0.15 0.91 -0.51 4.01 4.59 1agnB1 SER 193 H 0.07 0.63 -0.04 -0.55 8.46 8.57 1agnB1 SER 193 HA 0.10 0.10 0.24 -0.75 4.49 4.17 1agnB1 SER 193 HB2 0.36 -0.13 0.05 -0.04 3.95 4.20 1agnB1 SER 193 HB3 0.28 0.03 0.08 -0.04 3.93 4.29 1agnB1 THR 194 H 0.16 0.15 0.23 -0.55 8.28 8.27 1agnB1 THR 194 HA 0.08 0.39 0.99 -0.75 4.39 5.10 1agnB1 THR 194 HB 0.09 -0.00 0.25 -0.04 4.32 4.62 1agnB1 THR 194 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.10 1agnB1 CYS 195 H 0.11 0.51 0.30 -0.55 8.50 8.86 1agnB1 CYS 195 HA 0.23 0.27 0.99 -0.75 4.58 5.32 1agnB1 CYS 195 HB2 0.13 -0.07 -0.05 -0.04 2.97 2.94 1agnB1 CYS 195 HB3 0.34 -0.02 -0.02 -0.04 2.97 3.23 1agnB1 VAL 196 H 0.23 0.45 0.26 -0.55 8.24 8.63 1agnB1 VAL 196 HA 0.02 0.19 0.88 -0.75 4.13 4.46 1agnB1 VAL 196 HB -0.09 -0.05 0.02 -0.04 2.12 1.97 1agnB1 VAL 196 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 1agnB1 VAL 196 HG23 0.19 0.03 0.05 -0.04 0.95 1.18 1agnB1 VAL 197 H -0.06 0.66 0.29 -0.55 8.24 8.58 1agnB1 VAL 197 HA 0.17 0.18 1.03 -0.75 4.13 4.75 1agnB1 VAL 197 HB -0.06 -0.10 0.10 -0.04 2.12 2.02 1agnB1 VAL 197 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 1agnB1 VAL 197 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.66 1agnB1 PHE 198 H 0.32 0.71 0.34 -0.55 8.34 9.16 1agnB1 PHE 198 HA 0.03 0.18 0.88 -0.75 4.62 4.95 1agnB1 PHE 198 HB2 0.08 0.10 0.37 -0.04 3.15 3.66 1agnB1 PHE 198 HB3 0.05 -0.14 0.13 -0.04 3.06 3.05 1agnB1 PHE 198 HD2 0.06 0.00 -0.07 -0.04 7.28 7.23 1agnB1 PHE 198 HE2 0.03 0.02 -0.12 -0.04 7.38 7.28 1agnB1 PHE 198 HZ 0.02 0.02 -0.18 -0.04 7.32 7.14 1agnB1 GLY 199 H -0.00 0.80 0.19 -0.55 8.43 8.87 1agnB1 GLY 199 HA2 0.04 -0.09 0.45 -0.51 4.01 3.90 1agnB1 GLY 199 HA3 0.06 0.22 0.81 -0.51 4.01 4.60 1agnB1 LEU 200 H 0.02 0.12 0.11 -0.55 8.37 8.08 1agnB1 LEU 200 HA -0.01 0.20 0.82 -0.75 4.35 4.61 1agnB1 LEU 200 HB2 0.04 -0.05 0.06 -0.04 1.64 1.64 1agnB1 LEU 200 HB3 0.01 0.09 0.12 -0.04 1.64 1.82 1agnB1 LEU 200 HG -0.11 -0.02 -0.39 -0.04 1.64 1.08 1agnB1 LEU 200 HD13 -0.24 0.01 -0.23 -0.04 0.93 0.43 1agnB1 LEU 200 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.68 1agnB1 GLY 201 H 0.02 0.07 -0.30 -0.55 8.43 7.67 1agnB1 GLY 201 HA2 0.01 0.27 0.51 -0.51 4.01 4.29 1agnB1 GLY 201 HA3 0.01 -0.03 0.44 -0.51 4.01 3.91 1agnB1 GLY 202 H -0.01 0.17 0.20 -0.55 8.43 8.25 1agnB1 GLY 202 HA2 0.01 0.22 0.42 -0.51 4.01 4.14 1agnB1 GLY 202 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 1agnB1 VAL 203 H 0.00 0.03 0.00 -0.55 8.24 7.73 1agnB1 VAL 203 HA 0.01 0.23 0.53 -0.75 4.13 4.15 1agnB1 VAL 203 HB 0.01 0.01 0.07 -0.04 2.12 2.17 1agnB1 VAL 203 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.88 1agnB1 VAL 203 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.95 1agnB1 GLY 204 H 0.01 -0.05 -0.27 -0.55 8.43 7.57 1agnB1 GLY 204 HA2 -0.01 0.06 0.24 -0.51 4.01 3.78 1agnB1 GLY 204 HA3 0.00 0.26 0.22 -0.51 4.01 3.98 1agnB1 LEU 205 H 0.01 0.41 -0.43 -0.55 8.37 7.81 1agnB1 LEU 205 HA -0.00 0.02 0.22 -0.75 4.35 3.84 1agnB1 LEU 205 HB2 0.02 0.03 -0.02 -0.04 1.64 1.63 1agnB1 LEU 205 HB3 0.02 0.04 -0.08 -0.04 1.64 1.57 1agnB1 LEU 205 HG 0.01 0.35 -0.06 -0.04 1.64 1.89 1agnB1 LEU 205 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1agnB1 LEU 205 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.75 1agnB1 SER 206 H 0.04 0.23 -0.54 -0.55 8.46 7.65 1agnB1 SER 206 HA 0.20 0.05 0.26 -0.75 4.49 4.25 1agnB1 SER 206 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 1agnB1 SER 206 HB3 0.14 -0.01 0.05 -0.04 3.93 4.07 1agnB1 VAL 207 H -0.05 0.46 -0.30 -0.55 8.24 7.79 1agnB1 VAL 207 HA -0.22 0.30 0.32 -0.75 4.13 3.78 1agnB1 VAL 207 HB -0.17 0.19 0.12 -0.04 2.12 2.22 1agnB1 VAL 207 HG13 -0.74 -0.02 -0.22 -0.04 0.97 -0.05 1agnB1 VAL 207 HG23 -0.22 0.01 -0.03 -0.04 0.95 0.68 1agnB1 ILE 208 H -0.06 0.41 -0.17 -0.55 8.25 7.88 1agnB1 ILE 208 HA -0.06 -0.03 0.22 -0.75 4.18 3.56 1agnB1 ILE 208 HB -0.01 0.17 0.03 -0.04 1.89 2.04 1agnB1 ILE 208 HG12 -0.05 -0.04 -0.16 -0.04 1.49 1.20 1agnB1 ILE 208 HG13 -0.05 0.09 -0.11 -0.04 1.21 1.09 1agnB1 ILE 208 HG23 -0.01 0.02 -0.37 -0.04 0.93 0.53 1agnB1 ILE 208 HD13 -0.05 -0.03 -0.13 -0.04 0.88 0.63 1agnB1 MET 209 H 0.05 0.44 -0.29 -0.55 8.47 8.12 1agnB1 MET 209 HA 0.09 0.16 0.32 -0.75 4.52 4.33 1agnB1 MET 209 HB2 0.22 0.08 0.06 -0.04 2.15 2.47 1agnB1 MET 209 HB3 0.23 -0.04 -0.06 -0.04 2.03 2.12 1agnB1 MET 209 HG2 0.09 0.07 -0.00 -0.04 2.63 2.75 1agnB1 MET 209 HG3 0.07 0.03 -0.05 -0.04 2.56 2.57 1agnB1 MET 209 HE3 -0.12 -0.03 -0.18 -0.04 2.10 1.74 1agnB1 GLY 210 H 0.03 0.34 -0.43 -0.55 8.43 7.83 1agnB1 GLY 210 HA2 0.03 0.01 0.40 -0.51 4.01 3.95 1agnB1 GLY 210 HA3 -0.19 0.03 0.36 -0.51 4.01 3.71 1agnB1 CYS 211 H -0.12 0.68 0.01 -0.55 8.50 8.52 1agnB1 CYS 211 HA -0.08 0.03 0.27 -0.75 4.58 4.05 1agnB1 CYS 211 HB2 -0.04 0.09 0.03 -0.04 2.97 3.00 1agnB1 CYS 211 HB3 -0.01 -0.03 -0.09 -0.04 2.97 2.80 1agnB1 LYS 212 H 0.01 0.66 -0.27 -0.55 8.42 8.26 1agnB1 LYS 212 HA 0.02 0.03 0.29 -0.75 4.32 3.90 1agnB1 LYS 212 HB2 0.03 0.07 0.08 -0.04 1.87 2.00 1agnB1 LYS 212 HB3 0.06 0.09 0.07 -0.04 1.79 1.98 1agnB1 LYS 212 HG2 0.04 0.00 0.00 -0.04 1.46 1.47 1agnB1 LYS 212 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 1agnB1 LYS 212 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1agnB1 LYS 212 HD3 0.02 -0.05 0.13 -0.04 1.68 1.74 1agnB1 LYS 212 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1agnB1 LYS 212 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 1agnB1 SER 213 H 0.07 0.41 -0.37 -0.55 8.46 8.02 1agnB1 SER 213 HA 0.10 0.00 0.41 -0.75 4.49 4.25 1agnB1 SER 213 HB2 0.26 0.05 0.13 -0.04 3.95 4.35 1agnB1 SER 213 HB3 0.13 0.13 0.14 -0.04 3.93 4.29 1agnB1 ALA 214 H -0.01 0.36 -0.29 -0.55 8.40 7.91 1agnB1 ALA 214 HA -0.01 0.02 0.37 -0.75 4.34 3.96 1agnB1 ALA 214 HB3 -0.07 0.05 -0.05 -0.04 1.41 1.30 1agnB1 GLY 215 H 0.01 0.33 -0.38 -0.55 8.43 7.84 1agnB1 GLY 215 HA2 0.02 0.08 0.18 -0.51 4.01 3.78 1agnB1 GLY 215 HA3 0.01 0.09 0.69 -0.51 4.01 4.30 1agnB1 ALA 216 H 0.01 0.39 -0.13 -0.55 8.40 8.13 1agnB1 ALA 216 HA 0.03 -0.02 0.34 -0.75 4.34 3.94 1agnB1 ALA 216 HB3 0.03 -0.02 -0.16 -0.04 1.41 1.21 1agnB1 SER 217 H 0.04 0.12 0.05 -0.55 8.46 8.11 1agnB1 SER 217 HA 0.02 0.04 0.34 -0.75 4.49 4.14 1agnB1 SER 217 HB2 0.03 0.28 0.13 -0.04 3.95 4.35 1agnB1 SER 217 HB3 0.02 -0.09 0.10 -0.04 3.93 3.92 1agnB1 ARG 218 H 0.04 0.39 -0.16 -0.55 8.46 8.18 1agnB1 ARG 218 HA 0.02 0.09 0.72 -0.75 4.34 4.43 1agnB1 ARG 218 HB2 0.03 0.10 -0.20 -0.04 1.90 1.80 1agnB1 ARG 218 HB3 0.04 -0.04 0.08 -0.04 1.80 1.84 1agnB1 ARG 218 HG2 0.02 -0.08 -0.22 -0.04 1.67 1.35 1agnB1 ARG 218 HG3 0.02 0.02 -0.00 -0.04 1.67 1.66 1agnB1 ARG 218 HD2 0.02 0.05 -0.06 -0.04 3.22 3.19 1agnB1 ARG 218 HD3 0.03 -0.02 -0.08 -0.04 3.22 3.11 1agnB1 ILE 219 H 0.01 0.21 0.16 -0.55 8.25 8.07 1agnB1 ILE 219 HA 0.03 0.23 0.91 -0.75 4.18 4.60 1agnB1 ILE 219 HB -0.00 -0.05 0.11 -0.04 1.89 1.90 1agnB1 ILE 219 HG12 0.03 -0.04 -0.25 -0.04 1.49 1.18 1agnB1 ILE 219 HG13 0.02 0.12 -0.37 -0.04 1.21 0.94 1agnB1 ILE 219 HG23 -0.01 -0.03 -0.25 -0.04 0.93 0.60 1agnB1 ILE 219 HD13 0.00 0.03 -0.19 -0.04 0.88 0.68 1agnB1 ILE 220 H -0.00 0.62 0.27 -0.55 8.25 8.59 1agnB1 ILE 220 HA -0.06 0.40 1.15 -0.75 4.18 4.91 1agnB1 ILE 220 HB -0.05 -0.05 0.14 -0.04 1.89 1.90 1agnB1 ILE 220 HG12 -0.02 0.05 -0.22 -0.04 1.49 1.26 1agnB1 ILE 220 HG13 0.00 0.05 -0.21 -0.04 1.21 1.01 1agnB1 ILE 220 HG23 -0.10 -0.01 -0.28 -0.04 0.93 0.50 1agnB1 ILE 220 HD13 -0.00 0.00 -0.13 -0.04 0.88 0.70 1agnB1 GLY 221 H -0.16 0.52 0.35 -0.55 8.43 8.60 1agnB1 GLY 221 HA2 -0.17 0.09 0.82 -0.51 4.01 4.24 1agnB1 GLY 221 HA3 -0.22 -0.02 0.31 -0.51 4.01 3.57 1agnB1 ILE 222 H -0.26 0.91 0.41 -0.55 8.25 8.75 1agnB1 ILE 222 HA -0.27 0.39 1.15 -0.75 4.18 4.70 1agnB1 ILE 222 HB -0.77 0.04 0.08 -0.04 1.89 1.20 1agnB1 ILE 222 HG12 -0.22 0.03 -0.17 -0.04 1.49 1.10 1agnB1 ILE 222 HG13 -0.37 0.06 -0.30 -0.04 1.21 0.55 1agnB1 ILE 222 HG23 -0.17 -0.05 -0.23 -0.04 0.93 0.45 1agnB1 ILE 222 HD13 -0.31 -0.01 -0.17 -0.04 0.88 0.34 1agnB1 ASP 223 H -0.02 0.79 0.38 -0.55 8.40 8.99 1agnB1 ASP 223 HA 0.07 0.01 0.67 -0.75 4.63 4.62 1agnB1 ASP 223 HB2 -0.00 0.03 -0.25 -0.04 2.71 2.45 1agnB1 ASP 223 HB3 0.30 0.12 -0.09 -0.04 2.70 2.99 1agnB1 LEU 224 H 0.11 0.16 0.17 -0.55 8.37 8.26 1agnB1 LEU 224 HA 0.13 0.13 0.86 -0.75 4.35 4.72 1agnB1 LEU 224 HB2 0.07 0.07 0.18 -0.04 1.64 1.93 1agnB1 LEU 224 HB3 0.09 -0.03 0.12 -0.04 1.64 1.78 1agnB1 LEU 224 HG 0.09 -0.07 0.09 -0.04 1.64 1.71 1agnB1 LEU 224 HD13 0.07 0.02 -0.08 -0.04 0.93 0.89 1agnB1 LEU 224 HD23 0.09 0.02 0.02 -0.04 0.89 0.98 1agnB1 ASN 225 H 0.14 0.02 -0.18 -0.55 8.53 7.96 1agnB1 ASN 225 HA 0.01 0.22 0.81 -0.75 4.76 5.04 1agnB1 ASN 225 HB2 0.04 0.08 0.06 -0.04 2.88 3.03 1agnB1 ASN 225 HB3 0.08 -0.08 0.18 -0.04 2.79 2.93 1agnB1 ASN 225 HD21 0.02 0.40 0.15 -0.04 7.03 7.55 1agnB1 ASN 225 HD22 0.03 -0.05 0.08 -0.04 7.74 7.76 1agnB1 LYS 226 H -0.15 0.32 -0.01 -0.55 8.42 8.02 1agnB1 LYS 226 HA -1.43 0.05 0.21 -0.75 4.32 2.40 1agnB1 LYS 226 HB2 -0.27 0.04 0.08 -0.04 1.87 1.68 1agnB1 LYS 226 HB3 -0.57 0.05 0.06 -0.04 1.79 1.29 1agnB1 LYS 226 HG2 -0.57 0.01 -0.02 -0.04 1.46 0.83 1agnB1 LYS 226 HG3 -0.24 0.00 -0.02 -0.04 1.46 1.16 1agnB1 LYS 226 HD2 -0.18 0.04 0.01 -0.04 1.69 1.51 1agnB1 LYS 226 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 1agnB1 LYS 226 HE2 -0.08 0.03 0.05 -0.04 2.99 2.95 1agnB1 LYS 226 HE3 -0.12 -0.02 0.03 -0.04 2.99 2.84 1agnB1 ASP 227 H -0.09 0.10 -0.42 -0.55 8.40 7.44 1agnB1 ASP 227 HA -0.06 0.10 0.34 -0.75 4.63 4.26 1agnB1 ASP 227 HB2 -0.01 0.09 0.03 -0.04 2.71 2.78 1agnB1 ASP 227 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 1agnB1 LYS 228 H 0.11 0.40 -0.25 -0.55 8.42 8.13 1agnB1 LYS 228 HA 0.09 0.17 0.63 -0.75 4.32 4.45 1agnB1 LYS 228 HB2 0.16 0.10 0.12 -0.04 1.87 2.22 1agnB1 LYS 228 HB3 0.15 -0.05 -0.04 -0.04 1.79 1.80 1agnB1 LYS 228 HG2 0.06 0.21 0.04 -0.04 1.46 1.73 1agnB1 LYS 228 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1agnB1 LYS 228 HD2 0.05 0.09 -0.12 -0.04 1.69 1.67 1agnB1 LYS 228 HD3 0.07 -0.05 0.01 -0.04 1.68 1.66 1agnB1 LYS 228 HE2 0.04 -0.15 -0.10 -0.04 2.99 2.74 1agnB1 LYS 228 HE3 0.02 0.02 -0.12 -0.04 2.99 2.88 1agnB1 PHE 229 H 0.53 0.32 -0.18 -0.55 8.34 8.46 1agnB1 PHE 229 HA -0.00 -0.02 0.29 -0.75 4.62 4.13 1agnB1 PHE 229 HB2 0.00 0.13 0.10 -0.04 3.15 3.34 1agnB1 PHE 229 HB3 -0.00 0.01 -0.04 -0.04 3.06 2.99 1agnB1 PHE 229 HD2 -0.00 -0.07 -0.05 -0.04 7.28 7.12 1agnB1 PHE 229 HE2 -0.01 -0.07 -0.36 -0.04 7.38 6.91 1agnB1 PHE 229 HZ -0.01 0.16 -0.32 -0.04 7.32 7.11 1agnB1 GLU 230 H 0.14 0.20 -0.27 -0.55 8.60 8.12 1agnB1 GLU 230 HA 0.07 0.07 0.34 -0.75 4.29 4.01 1agnB1 GLU 230 HB2 0.04 -0.00 0.06 -0.04 2.09 2.15 1agnB1 GLU 230 HB3 0.05 0.06 0.01 -0.04 1.99 2.06 1agnB1 GLU 230 HG2 0.03 0.01 -0.12 -0.04 2.34 2.22 1agnB1 GLU 230 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.31 1agnB1 LYS 231 H 0.07 0.22 -0.24 -0.55 8.42 7.91 1agnB1 LYS 231 HA 0.03 0.09 0.51 -0.75 4.32 4.19 1agnB1 LYS 231 HB2 0.05 0.14 0.21 -0.04 1.87 2.22 1agnB1 LYS 231 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 1agnB1 LYS 231 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 1agnB1 LYS 231 HG3 0.04 -0.04 0.05 -0.04 1.46 1.46 1agnB1 LYS 231 HD2 0.02 0.07 0.07 -0.04 1.69 1.81 1agnB1 LYS 231 HD3 0.02 -0.03 0.07 -0.04 1.68 1.70 1agnB1 LYS 231 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 1agnB1 LYS 231 HE3 0.03 -0.10 -0.01 -0.04 2.99 2.87 1agnB1 ALA 232 H 0.05 0.46 -0.06 -0.55 8.40 8.30 1agnB1 ALA 232 HA -0.00 -0.02 0.31 -0.75 4.34 3.88 1agnB1 ALA 232 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1agnB1 MET 233 H 0.03 0.70 -0.09 -0.55 8.47 8.56 1agnB1 MET 233 HA 0.00 0.11 0.31 -0.75 4.52 4.19 1agnB1 MET 233 HB2 0.04 -0.05 0.03 -0.04 2.15 2.12 1agnB1 MET 233 HB3 0.03 0.09 0.01 -0.04 2.03 2.12 1agnB1 MET 233 HG2 0.02 -0.07 -0.05 -0.04 2.63 2.50 1agnB1 MET 233 HG3 0.02 0.07 -0.01 -0.04 2.56 2.60 1agnB1 MET 233 HE3 0.04 -0.05 -0.10 -0.04 2.10 1.96 1agnB1 ALA 234 H 0.02 0.30 -0.38 -0.55 8.40 7.80 1agnB1 ALA 234 HA 0.01 0.02 0.42 -0.75 4.34 4.04 1agnB1 ALA 234 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1agnB1 VAL 235 H 0.02 0.44 -0.14 -0.55 8.24 8.01 1agnB1 VAL 235 HA 0.02 -0.00 0.44 -0.75 4.13 3.83 1agnB1 VAL 235 HB 0.01 0.08 0.17 -0.04 2.12 2.34 1agnB1 VAL 235 HG13 0.03 -0.04 -0.15 -0.04 0.97 0.77 1agnB1 VAL 235 HG23 0.02 0.03 -0.07 -0.04 0.95 0.90 1agnB1 GLY 236 H 0.01 0.25 -0.07 -0.55 8.43 8.07 1agnB1 GLY 236 HA2 0.02 0.10 0.17 -0.51 4.01 3.79 1agnB1 GLY 236 HA3 0.02 0.06 0.45 -0.51 4.01 4.03 1agnB1 ALA 237 H -0.01 0.24 0.00 -0.55 8.40 8.09 1agnB1 ALA 237 HA -0.02 0.00 0.32 -0.75 4.34 3.89 1agnB1 ALA 237 HB3 -0.05 -0.05 -0.20 -0.04 1.41 1.07 1agnB1 THR 238 H -0.01 0.47 0.41 -0.55 8.28 8.60 1agnB1 THR 238 HA 0.00 0.16 0.59 -0.75 4.39 4.38 1agnB1 THR 238 HB -0.00 0.04 0.16 -0.04 4.32 4.48 1agnB1 THR 238 HG23 0.01 0.00 0.01 -0.04 1.22 1.19 1agnB1 GLU 239 H -0.04 0.34 0.25 -0.55 8.60 8.60 1agnB1 GLU 239 HA -0.01 0.08 0.42 -0.75 4.29 4.03 1agnB1 GLU 239 HB2 0.00 -0.01 0.07 -0.04 2.09 2.12 1agnB1 GLU 239 HB3 0.00 0.22 -0.05 -0.04 1.99 2.12 1agnB1 GLU 239 HG2 -0.02 -0.05 -0.14 -0.04 2.34 2.10 1agnB1 GLU 239 HG3 -0.03 -0.07 -0.26 -0.04 2.34 1.94 1agnB1 CYS 240 H -0.02 0.25 0.20 -0.55 8.50 8.39 1agnB1 CYS 240 HA -0.27 0.21 1.14 -0.75 4.58 4.91 1agnB1 CYS 240 HB2 -0.34 -0.04 0.05 -0.04 2.97 2.60 1agnB1 CYS 240 HB3 -1.49 0.04 0.10 -0.04 2.97 1.58 1agnB1 ILE 241 H -0.32 0.68 0.45 -0.55 8.25 8.51 1agnB1 ILE 241 HA 0.15 0.17 0.83 -0.75 4.18 4.59 1agnB1 ILE 241 HB -0.06 -0.06 -0.13 -0.04 1.89 1.61 1agnB1 ILE 241 HG12 -0.06 -0.08 -0.53 -0.04 1.49 0.78 1agnB1 ILE 241 HG13 -0.02 0.01 -0.20 -0.04 1.21 0.96 1agnB1 ILE 241 HG23 0.04 0.02 -0.04 -0.04 0.93 0.92 1agnB1 ILE 241 HD13 0.03 0.11 -0.10 -0.04 0.88 0.87 1agnB1 SER 242 H 0.15 0.27 0.20 -0.55 8.46 8.53 1agnB1 SER 242 HA 0.19 0.32 0.90 -0.75 4.49 5.15 1agnB1 SER 242 HB2 0.20 0.14 0.12 -0.04 3.95 4.37 1agnB1 SER 242 HB3 0.13 0.02 0.14 -0.04 3.93 4.18 1agnB1 PRO 243 HA 0.08 0.09 0.29 -0.51 4.44 4.39 1agnB1 PRO 243 HB2 0.10 0.04 0.02 -0.04 2.28 2.39 1agnB1 PRO 243 HB3 0.12 0.03 0.05 -0.04 2.02 2.18 1agnB1 PRO 243 HG2 0.14 -0.00 -0.03 -0.04 2.03 2.09 1agnB1 PRO 243 HG3 0.12 0.07 -0.05 -0.04 2.03 2.13 1agnB1 PRO 243 HD2 0.10 0.06 0.04 -0.04 3.68 3.85 1agnB1 PRO 243 HD3 0.09 0.16 -0.06 -0.04 3.65 3.80 1agnB1 LYS 244 H 0.07 0.01 -0.35 -0.55 8.42 7.60 1agnB1 LYS 244 HA 0.05 0.22 0.54 -0.75 4.32 4.37 1agnB1 LYS 244 HB2 0.04 -0.03 0.06 -0.04 1.87 1.89 1agnB1 LYS 244 HB3 0.03 0.06 0.03 -0.04 1.79 1.87 1agnB1 LYS 244 HG2 0.06 -0.09 0.01 -0.04 1.46 1.39 1agnB1 LYS 244 HG3 0.04 0.04 0.02 -0.04 1.46 1.51 1agnB1 LYS 244 HD2 0.04 0.06 0.01 -0.04 1.69 1.76 1agnB1 LYS 244 HD3 0.05 0.06 -0.25 -0.04 1.68 1.49 1agnB1 LYS 244 HE2 0.05 0.03 -0.05 -0.04 2.99 2.98 1agnB1 LYS 244 HE3 0.06 -0.08 -0.06 -0.04 2.99 2.86 1agnB1 ASP 245 H 0.06 0.28 -0.19 -0.55 8.40 8.00 1agnB1 ASP 245 HA 0.03 0.02 0.27 -0.75 4.63 4.19 1agnB1 ASP 245 HB2 0.06 0.14 0.15 -0.04 2.71 3.02 1agnB1 ASP 245 HB3 0.04 0.02 0.08 -0.04 2.70 2.80 1agnB1 SER 246 H 0.04 0.30 -0.55 -0.55 8.46 7.71 1agnB1 SER 246 HA 0.02 0.13 0.77 -0.75 4.49 4.66 1agnB1 SER 246 HB2 0.03 0.06 -0.22 -0.04 3.95 3.78 1agnB1 SER 246 HB3 0.03 0.06 -0.12 -0.04 3.93 3.86 1agnB1 THR 247 H 0.02 0.10 0.14 -0.55 8.28 8.00 1agnB1 THR 247 HA 0.02 0.19 0.67 -0.75 4.39 4.52 1agnB1 THR 247 HB 0.02 -0.00 0.05 -0.04 4.32 4.34 1agnB1 THR 247 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1agnB1 LYS 248 H 0.02 -0.00 -0.04 -0.55 8.42 7.85 1agnB1 LYS 248 HA 0.02 0.12 0.50 -0.75 4.32 4.20 1agnB1 LYS 248 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1agnB1 LYS 248 HB3 0.02 0.00 0.06 -0.04 1.79 1.82 1agnB1 LYS 248 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.31 1agnB1 LYS 248 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1agnB1 LYS 248 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1agnB1 LYS 248 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1agnB1 LYS 248 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1agnB1 LYS 248 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.81 1agnB1 PRO 249 HA 0.04 0.03 0.34 -0.51 4.44 4.33 1agnB1 PRO 249 HB2 0.01 -0.06 0.02 -0.04 2.28 2.21 1agnB1 PRO 249 HB3 0.02 -0.01 0.07 -0.04 2.02 2.05 1agnB1 PRO 249 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1agnB1 PRO 249 HG3 0.02 0.08 0.13 -0.04 2.03 2.21 1agnB1 PRO 249 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1agnB1 PRO 249 HD3 0.02 0.35 0.34 -0.04 3.65 4.32 1agnB1 ILE 250 H 0.07 0.14 0.12 -0.55 8.25 8.03 1agnB1 ILE 250 HA 0.06 0.13 0.31 -0.75 4.18 3.94 1agnB1 ILE 250 HB 0.13 0.04 0.10 -0.04 1.89 2.12 1agnB1 ILE 250 HG12 0.27 -0.02 -0.09 -0.04 1.49 1.61 1agnB1 ILE 250 HG13 0.20 0.05 -0.22 -0.04 1.21 1.20 1agnB1 ILE 250 HG23 0.16 0.01 0.03 -0.04 0.93 1.09 1agnB1 ILE 250 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 1agnB1 SER 251 H 0.05 0.06 -0.22 -0.55 8.46 7.80 1agnB1 SER 251 HA 0.05 0.12 0.20 -0.75 4.49 4.11 1agnB1 SER 251 HB2 -0.01 0.01 -0.13 -0.04 3.95 3.79 1agnB1 SER 251 HB3 -0.02 0.22 -0.25 -0.04 3.93 3.84 1agnB1 GLU 252 H 0.02 0.24 -0.34 -0.55 8.60 7.97 1agnB1 GLU 252 HA -0.00 0.09 0.41 -0.75 4.29 4.03 1agnB1 GLU 252 HB2 0.01 0.08 -0.09 -0.04 2.09 2.05 1agnB1 GLU 252 HB3 0.00 -0.00 0.03 -0.04 1.99 1.97 1agnB1 GLU 252 HG2 -0.00 -0.10 -0.06 -0.04 2.34 2.14 1agnB1 GLU 252 HG3 0.01 0.05 -0.06 -0.04 2.34 2.30 1agnB1 VAL 253 H 0.03 0.34 -0.24 -0.55 8.24 7.82 1agnB1 VAL 253 HA 0.02 0.02 0.27 -0.75 4.13 3.68 1agnB1 VAL 253 HB 0.04 0.06 0.15 -0.04 2.12 2.32 1agnB1 VAL 253 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 1agnB1 VAL 253 HG23 0.03 0.05 -0.10 -0.04 0.95 0.90 1agnB1 LEU 254 H 0.04 0.64 -0.01 -0.55 8.37 8.48 1agnB1 LEU 254 HA 0.02 0.02 0.33 -0.75 4.35 3.96 1agnB1 LEU 254 HB2 0.05 0.12 0.04 -0.04 1.64 1.81 1agnB1 LEU 254 HB3 0.04 0.02 -0.02 -0.04 1.64 1.64 1agnB1 LEU 254 HG 0.04 0.00 -0.03 -0.04 1.64 1.61 1agnB1 LEU 254 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 1agnB1 LEU 254 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1agnB1 SER 255 H 0.01 0.36 -0.47 -0.55 8.46 7.82 1agnB1 SER 255 HA 0.01 -0.07 0.46 -0.75 4.49 4.13 1agnB1 SER 255 HB2 -0.02 0.20 0.14 -0.04 3.95 4.24 1agnB1 SER 255 HB3 -0.00 0.14 0.17 -0.04 3.93 4.20 1agnB1 GLU 256 H 0.01 0.65 -0.00 -0.55 8.60 8.71 1agnB1 GLU 256 HA 0.01 -0.00 0.42 -0.75 4.29 3.97 1agnB1 GLU 256 HB2 0.01 0.12 0.16 -0.04 2.09 2.35 1agnB1 GLU 256 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.92 1agnB1 GLU 256 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1agnB1 GLU 256 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 1agnB1 MET 257 H 0.02 0.43 -0.35 -0.55 8.47 8.02 1agnB1 MET 257 HA 0.02 0.02 0.40 -0.75 4.52 4.20 1agnB1 MET 257 HB2 0.01 0.10 0.08 -0.04 2.15 2.31 1agnB1 MET 257 HB3 0.02 0.05 0.06 -0.04 2.03 2.11 1agnB1 MET 257 HG2 0.01 0.02 -0.05 -0.04 2.63 2.56 1agnB1 MET 257 HG3 0.01 -0.02 -0.03 -0.04 2.56 2.48 1agnB1 MET 257 HE3 0.01 0.00 -0.15 -0.04 2.10 1.93 1agnB1 THR 258 H 0.03 0.57 -0.05 -0.55 8.28 8.28 1agnB1 THR 258 HA 0.03 0.23 0.56 -0.75 4.39 4.46 1agnB1 THR 258 HB 0.05 0.02 -0.02 -0.04 4.32 4.33 1agnB1 THR 258 HG23 0.04 0.02 -0.11 -0.04 1.22 1.12 1agnB1 GLY 259 H 0.03 0.49 -0.17 -0.55 8.43 8.23 1agnB1 GLY 259 HA2 0.03 -0.02 0.28 -0.51 4.01 3.79 1agnB1 GLY 259 HA3 0.04 0.08 0.47 -0.51 4.01 4.09 1agnB1 ASN 260 H 0.03 0.40 0.11 -0.55 8.53 8.53 1agnB1 ASN 260 HA 0.02 -0.06 0.32 -0.75 4.76 4.29 1agnB1 ASN 260 HB2 0.01 -0.05 -0.17 -0.04 2.88 2.62 1agnB1 ASN 260 HB3 0.07 0.12 0.13 -0.04 2.79 3.07 1agnB1 ASN 260 HD21 -0.14 -0.01 -0.00 -0.04 7.03 6.83 1agnB1 ASN 260 HD22 -0.06 -0.02 -0.03 -0.04 7.74 7.60 1agnB1 ASN 261 H 0.08 0.03 -0.38 -0.55 8.53 7.72 1agnB1 ASN 261 HA 0.23 0.17 0.64 -0.75 4.76 5.04 1agnB1 ASN 261 HB2 0.10 0.17 -0.16 -0.04 2.88 2.95 1agnB1 ASN 261 HB3 0.08 0.08 -0.01 -0.04 2.79 2.90 1agnB1 ASN 261 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 1agnB1 ASN 261 HD22 0.06 0.03 0.04 -0.04 7.74 7.83 1agnB1 VAL 262 H 0.08 0.02 -0.08 -0.55 8.24 7.71 1agnB1 VAL 262 HA 0.08 0.13 0.54 -0.75 4.13 4.14 1agnB1 VAL 262 HB 0.05 -0.04 0.03 -0.04 2.12 2.13 1agnB1 VAL 262 HG13 0.02 0.02 0.07 -0.04 0.97 1.04 1agnB1 VAL 262 HG23 0.07 0.00 -0.12 -0.04 0.95 0.86 1agnB1 GLY 263 H 0.10 0.31 0.46 -0.55 8.43 8.76 1agnB1 GLY 263 HA2 0.01 0.07 0.71 -0.51 4.01 4.28 1agnB1 GLY 263 HA3 -0.06 0.02 0.39 -0.51 4.01 3.85 1agnB1 TYR 264 H 0.14 0.36 0.23 -0.55 8.29 8.47 1agnB1 TYR 264 HA -0.05 0.31 0.97 -0.75 4.56 5.04 1agnB1 TYR 264 HB2 0.12 -0.11 0.02 -0.04 3.06 3.05 1agnB1 TYR 264 HB3 -0.07 -0.03 -0.02 -0.04 2.98 2.82 1agnB1 TYR 264 HD2 -0.01 -0.09 -0.06 -0.04 7.15 6.94 1agnB1 TYR 264 HE2 0.02 0.06 0.01 -0.04 6.85 6.90 1agnB1 THR 265 H -0.11 0.52 0.33 -0.55 8.28 8.48 1agnB1 THR 265 HA 0.20 0.15 1.01 -0.75 4.39 4.99 1agnB1 THR 265 HB -0.00 0.11 0.11 -0.04 4.32 4.49 1agnB1 THR 265 HG23 0.20 -0.01 -0.08 -0.04 1.22 1.28 1agnB1 PHE 266 H 0.41 0.52 0.33 -0.55 8.34 9.05 1agnB1 PHE 266 HA 0.13 0.42 1.02 -0.75 4.62 5.44 1agnB1 PHE 266 HB2 0.09 -0.06 0.13 -0.04 3.15 3.27 1agnB1 PHE 266 HB3 0.08 -0.06 -0.10 -0.04 3.06 2.93 1agnB1 PHE 266 HD2 0.07 -0.01 -0.19 -0.04 7.28 7.10 1agnB1 PHE 266 HE2 0.01 0.11 -0.32 -0.04 7.38 7.14 1agnB1 PHE 266 HZ -0.09 0.08 -0.11 -0.04 7.32 7.17 1agnB1 GLU 267 H 0.20 0.67 0.32 -0.55 8.60 9.24 1agnB1 GLU 267 HA 0.22 0.13 0.91 -0.75 4.29 4.79 1agnB1 GLU 267 HB2 0.08 0.17 0.08 -0.04 2.09 2.38 1agnB1 GLU 267 HB3 0.11 -0.12 0.29 -0.04 1.99 2.22 1agnB1 GLU 267 HG2 0.01 0.07 -0.04 -0.04 2.34 2.33 1agnB1 GLU 267 HG3 0.01 0.08 -0.31 -0.04 2.34 2.07 1agnB1 VAL 268 H 0.18 0.78 0.25 -0.55 8.24 8.91 1agnB1 VAL 268 HA 0.09 0.09 0.85 -0.75 4.13 4.40 1agnB1 VAL 268 HB 0.07 0.05 0.13 -0.04 2.12 2.33 1agnB1 VAL 268 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 1agnB1 VAL 268 HG23 0.11 0.06 -0.31 -0.04 0.95 0.77 1agnB1 ILE 269 H 0.07 -0.04 -0.10 -0.55 8.25 7.63 1agnB1 ILE 269 HA 0.01 0.19 0.99 -0.75 4.18 4.62 1agnB1 ILE 269 HB -0.02 -0.14 0.08 -0.04 1.89 1.77 1agnB1 ILE 269 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.39 1agnB1 ILE 269 HG13 0.09 0.29 -0.43 -0.04 1.21 1.13 1agnB1 ILE 269 HG23 -0.30 0.02 -0.13 -0.04 0.93 0.47 1agnB1 ILE 269 HD13 0.11 -0.01 -0.20 -0.04 0.88 0.74 1agnB1 GLY 270 H 0.05 -0.01 0.09 -0.55 8.43 8.01 1agnB1 GLY 270 HA2 0.07 0.04 -0.07 -0.51 4.01 3.53 1agnB1 GLY 270 HA3 0.10 0.31 0.76 -0.51 4.01 4.66 1agnB1 HIS 271 H 0.11 -0.07 0.04 -0.55 8.41 7.95 1agnB1 HIS 271 HA 0.02 0.31 0.83 -0.75 4.63 5.04 1agnB1 HIS 271 HB2 0.05 -0.10 0.07 -0.04 3.26 3.24 1agnB1 HIS 271 HB3 0.03 -0.09 -0.02 -0.04 3.20 3.09 1agnB1 HIS 271 HD2 0.06 -0.02 -0.02 -0.04 6.97 6.94 1agnB1 HIS 271 HE1 0.07 0.08 -0.06 -0.04 7.75 7.80 1agnB1 LEU 272 H 0.04 0.27 0.16 -0.55 8.37 8.29 1agnB1 LEU 272 HA 0.05 0.12 0.33 -0.75 4.35 4.11 1agnB1 LEU 272 HB2 0.02 -0.04 0.19 -0.04 1.64 1.76 1agnB1 LEU 272 HB3 0.04 0.03 0.05 -0.04 1.64 1.71 1agnB1 LEU 272 HG 0.01 0.01 0.07 -0.04 1.64 1.69 1agnB1 LEU 272 HD13 0.01 0.03 -0.08 -0.04 0.93 0.84 1agnB1 LEU 272 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 1agnB1 GLU 273 H 0.04 0.14 -0.04 -0.55 8.60 8.20 1agnB1 GLU 273 HA 0.03 0.11 0.32 -0.75 4.29 4.00 1agnB1 GLU 273 HB2 0.04 0.04 0.03 -0.04 2.09 2.15 1agnB1 GLU 273 HB3 0.02 0.09 0.11 -0.04 1.99 2.18 1agnB1 GLU 273 HG2 0.09 -0.15 0.02 -0.04 2.34 2.26 1agnB1 GLU 273 HG3 0.05 0.09 0.02 -0.04 2.34 2.45 1agnB1 THR 274 H 0.11 0.07 -0.37 -0.55 8.28 7.54 1agnB1 THR 274 HA -0.08 0.08 0.36 -0.75 4.39 4.00 1agnB1 THR 274 HB -0.05 0.02 0.03 -0.04 4.32 4.28 1agnB1 THR 274 HG23 0.12 0.01 -0.02 -0.04 1.22 1.29 1agnB1 MET 275 H 0.04 0.52 -0.29 -0.55 8.47 8.19 1agnB1 MET 275 HA 0.05 0.01 0.45 -0.75 4.52 4.28 1agnB1 MET 275 HB2 0.14 0.13 0.15 -0.04 2.15 2.52 1agnB1 MET 275 HB3 0.25 0.02 0.02 -0.04 2.03 2.28 1agnB1 MET 275 HG2 0.07 -0.15 -0.04 -0.04 2.63 2.47 1agnB1 MET 275 HG3 0.07 0.43 0.03 -0.04 2.56 3.05 1agnB1 MET 275 HE3 0.01 -0.02 -0.23 -0.04 2.10 1.82 1agnB1 ILE 276 H 0.03 0.40 -0.09 -0.55 8.25 8.04 1agnB1 ILE 276 HA -0.08 0.06 0.31 -0.75 4.18 3.71 1agnB1 ILE 276 HB -0.01 0.10 0.21 -0.04 1.89 2.15 1agnB1 ILE 276 HG12 0.06 0.14 0.03 -0.04 1.49 1.68 1agnB1 ILE 276 HG13 0.05 0.02 0.03 -0.04 1.21 1.27 1agnB1 ILE 276 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1agnB1 ILE 276 HD13 0.12 -0.03 -0.09 -0.04 0.88 0.85 1agnB1 ASP 277 H -0.10 0.55 -0.00 -0.55 8.40 8.30 1agnB1 ASP 277 HA -0.10 -0.01 0.29 -0.75 4.63 4.05 1agnB1 ASP 277 HB2 -0.26 0.02 0.08 -0.04 2.71 2.51 1agnB1 ASP 277 HB3 -0.13 -0.05 0.00 -0.04 2.70 2.48 1agnB1 ALA 278 H -0.33 0.33 -0.68 -0.55 8.40 7.17 1agnB1 ALA 278 HA -0.39 0.02 0.42 -0.75 4.34 3.64 1agnB1 ALA 278 HB3 -0.24 0.01 -0.04 -0.04 1.41 1.10 1agnB1 LEU 279 H -0.24 0.44 -0.09 -0.55 8.37 7.94 1agnB1 LEU 279 HA -0.40 0.10 0.43 -0.75 4.35 3.73 1agnB1 LEU 279 HB2 -1.03 -0.01 0.06 -0.04 1.64 0.62 1agnB1 LEU 279 HB3 -0.49 -0.00 0.19 -0.04 1.64 1.30 1agnB1 LEU 279 HG -0.48 0.04 -0.32 -0.04 1.64 0.84 1agnB1 LEU 279 HD13 -1.19 0.02 -0.16 -0.04 0.93 -0.44 1agnB1 LEU 279 HD23 -1.23 -0.05 -0.12 -0.04 0.89 -0.54 1agnB1 ALA 280 H -0.20 0.52 0.00 -0.55 8.40 8.17 1agnB1 ALA 280 HA -0.14 0.07 0.29 -0.75 4.34 3.81 1agnB1 ALA 280 HB3 -0.08 -0.04 0.01 -0.04 1.41 1.25 1agnB1 SER 281 H -0.09 0.20 -0.64 -0.55 8.46 7.38 1agnB1 SER 281 HA 0.01 -0.05 0.32 -0.75 4.49 4.01 1agnB1 SER 281 HB2 0.15 -0.05 0.06 -0.04 3.95 4.07 1agnB1 SER 281 HB3 0.09 0.07 0.05 -0.04 3.93 4.11 1agnB1 CYS 282 H -0.09 0.41 -0.52 -0.55 8.50 7.76 1agnB1 CYS 282 HA -0.01 0.09 0.62 -0.75 4.58 4.52 1agnB1 CYS 282 HB2 -0.08 -0.06 -0.16 -0.04 2.97 2.62 1agnB1 CYS 282 HB3 -0.05 -0.03 -0.20 -0.04 2.97 2.65 1agnB1 HIS 283 H -0.03 0.59 0.18 -0.55 8.41 8.61 1agnB1 HIS 283 HA -0.22 -0.01 0.35 -0.75 4.63 3.99 1agnB1 HIS 283 HB2 -0.38 0.24 -0.04 -0.04 3.26 3.04 1agnB1 HIS 283 HB3 -0.73 -0.14 0.05 -0.04 3.20 2.35 1agnB1 HIS 283 HD2 -0.19 0.27 -0.16 -0.04 6.97 6.84 1agnB1 HIS 283 HE1 -0.21 0.03 -0.02 -0.04 7.75 7.51 1agnB1 MET 284 H -0.46 0.11 0.17 -0.55 8.47 7.75 1agnB1 MET 284 HA -0.16 0.15 0.22 -0.75 4.52 3.98 1agnB1 MET 284 HB2 -0.13 0.00 0.12 -0.04 2.15 2.09 1agnB1 MET 284 HB3 -0.22 -0.00 0.14 -0.04 2.03 1.91 1agnB1 MET 284 HG2 -0.45 -0.08 -0.01 -0.04 2.63 2.06 1agnB1 MET 284 HG3 -0.17 0.11 -0.43 -0.04 2.56 2.03 1agnB1 MET 284 HE3 -0.12 -0.00 -0.03 -0.04 2.10 1.91 1agnB1 ASN 285 H 0.04 -0.15 -0.60 -0.55 8.53 7.28 1agnB1 ASN 285 HA -0.03 0.40 0.86 -0.75 4.76 5.23 1agnB1 ASN 285 HB2 0.02 -0.02 -0.07 -0.04 2.88 2.76 1agnB1 ASN 285 HB3 0.16 -0.10 0.02 -0.04 2.79 2.83 1agnB1 ASN 285 HD21 0.01 -0.10 0.07 -0.04 7.03 6.97 1agnB1 ASN 285 HD22 -0.02 0.41 0.30 -0.04 7.74 8.39 1agnB1 TYR 286 H -0.28 -0.09 -0.01 -0.55 8.29 7.36 1agnB1 TYR 286 HA -0.06 0.32 0.90 -0.75 4.56 4.97 1agnB1 TYR 286 HB2 -0.13 0.02 0.16 -0.04 3.06 3.07 1agnB1 TYR 286 HB3 -0.10 -0.00 -0.06 -0.04 2.98 2.78 1agnB1 TYR 286 HD2 -0.23 0.03 -0.15 -0.04 7.15 6.76 1agnB1 TYR 286 HE2 -0.37 0.00 -0.10 -0.04 6.85 6.34 1agnB1 GLY 287 H -0.11 0.49 0.01 -0.55 8.43 8.27 1agnB1 GLY 287 HA2 -0.13 0.24 0.76 -0.51 4.01 4.37 1agnB1 GLY 287 HA3 -0.11 -0.09 0.28 -0.51 4.01 3.58 1agnB1 THR 288 H -0.26 0.50 0.37 -0.55 8.28 8.34 1agnB1 THR 288 HA -0.04 0.17 0.96 -0.75 4.39 4.73 1agnB1 THR 288 HB 0.03 -0.05 0.20 -0.04 4.32 4.46 1agnB1 THR 288 HG23 0.05 -0.03 -0.14 -0.04 1.22 1.06 1agnB1 SER 289 H 0.04 0.51 0.13 -0.55 8.46 8.60 1agnB1 SER 289 HA -0.07 0.23 0.97 -0.75 4.49 4.86 1agnB1 SER 289 HB2 -0.14 0.11 -0.14 -0.04 3.95 3.74 1agnB1 SER 289 HB3 -0.10 -0.07 0.14 -0.04 3.93 3.86 1agnB1 VAL 290 H -0.28 0.54 0.25 -0.55 8.24 8.20 1agnB1 VAL 290 HA 0.05 0.28 0.78 -0.75 4.13 4.50 1agnB1 VAL 290 HB -0.18 -0.10 0.07 -0.04 2.12 1.87 1agnB1 VAL 290 HG13 0.12 -0.00 -0.28 -0.04 0.97 0.77 1agnB1 VAL 290 HG23 -0.13 0.03 -0.10 -0.04 0.95 0.71 1agnB1 VAL 291 H 0.04 0.75 0.39 -0.55 8.24 8.87 1agnB1 VAL 291 HA 0.11 -0.05 1.00 -0.75 4.13 4.44 1agnB1 VAL 291 HB -0.10 0.01 0.22 -0.04 2.12 2.22 1agnB1 VAL 291 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.81 1agnB1 VAL 291 HG23 0.10 0.02 -0.06 -0.04 0.95 0.97 1agnB1 VAL 292 H 0.12 0.50 0.31 -0.55 8.24 8.62 1agnB1 VAL 292 HA 0.07 0.22 0.88 -0.75 4.13 4.55 1agnB1 VAL 292 HB 0.11 0.02 -0.02 -0.04 2.12 2.19 1agnB1 VAL 292 HG13 0.05 -0.04 -0.14 -0.04 0.97 0.80 1agnB1 VAL 292 HG23 0.18 0.01 -0.24 -0.04 0.95 0.86 1agnB1 GLY 293 H 0.08 0.24 0.17 -0.55 8.43 8.38 1agnB1 GLY 293 HA2 0.07 0.03 0.44 -0.51 4.01 4.04 1agnB1 GLY 293 HA3 0.07 -0.21 0.10 -0.51 4.01 3.46 1agnB1 VAL 294 H 0.09 0.05 0.05 -0.55 8.24 7.89 1agnB1 VAL 294 HA 0.00 0.20 0.65 -0.75 4.13 4.22 1agnB1 VAL 294 HB 0.07 -0.09 0.12 -0.04 2.12 2.17 1agnB1 VAL 294 HG13 -0.03 0.05 -0.10 -0.04 0.97 0.86 1agnB1 VAL 294 HG23 0.03 -0.02 0.01 -0.04 0.95 0.94 1agnB1 PRO 295 HA -0.01 0.09 0.42 -0.51 4.44 4.44 1agnB1 PRO 295 HB2 -0.04 0.13 -0.03 -0.04 2.28 2.30 1agnB1 PRO 295 HB3 -0.04 -0.06 -0.00 -0.04 2.02 1.88 1agnB1 PRO 295 HG2 -0.04 0.04 0.07 -0.04 2.03 2.05 1agnB1 PRO 295 HG3 -0.06 0.02 0.04 -0.04 2.03 1.98 1agnB1 PRO 295 HD2 -0.03 0.03 0.24 -0.04 3.68 3.88 1agnB1 PRO 295 HD3 -0.03 0.25 0.15 -0.04 3.65 3.98 1agnB1 PRO 296 HA -0.08 0.12 0.60 -0.51 4.44 4.57 1agnB1 PRO 296 HB2 -0.03 0.10 0.02 -0.04 2.28 2.33 1agnB1 PRO 296 HB3 -0.04 0.00 0.17 -0.04 2.02 2.12 1agnB1 PRO 296 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.06 1agnB1 PRO 296 HG3 -0.01 -0.07 0.17 -0.04 2.03 2.08 1agnB1 PRO 296 HD2 0.01 -0.10 0.20 -0.04 3.68 3.75 1agnB1 PRO 296 HD3 0.01 0.48 0.32 -0.04 3.65 4.41 1agnB1 SER 297 H -0.04 0.30 0.26 -0.55 8.46 8.43 1agnB1 SER 297 HA -0.02 -0.02 0.43 -0.75 4.49 4.13 1agnB1 SER 297 HB2 -0.00 0.12 -0.07 -0.04 3.95 3.96 1agnB1 SER 297 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 1agnB1 ALA 298 H -0.01 0.09 0.16 -0.55 8.40 8.10 1agnB1 ALA 298 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 1agnB1 ALA 298 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1agnB1 LYS 299 H -0.01 0.29 -0.16 -0.55 8.42 7.99 1agnB1 LYS 299 HA -0.00 0.15 1.01 -0.75 4.32 4.72 1agnB1 LYS 299 HB2 -0.01 0.07 -0.04 -0.04 1.87 1.85 1agnB1 LYS 299 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.73 1agnB1 LYS 299 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1agnB1 LYS 299 HG3 -0.01 0.32 -0.46 -0.04 1.46 1.27 1agnB1 LYS 299 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.58 1agnB1 LYS 299 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 1agnB1 LYS 299 HE2 -0.03 -0.10 0.03 -0.04 2.99 2.85 1agnB1 LYS 299 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 1agnB1 MET 300 H 0.00 0.15 0.14 -0.55 8.47 8.22 1agnB1 MET 300 HA -0.00 0.17 0.82 -0.75 4.52 4.75 1agnB1 MET 300 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.09 1agnB1 MET 300 HB3 0.02 0.05 0.04 -0.04 2.03 2.11 1agnB1 MET 300 HG2 0.00 -0.00 -0.06 -0.04 2.63 2.53 1agnB1 MET 300 HG3 0.01 0.02 -0.03 -0.04 2.56 2.52 1agnB1 MET 300 HE3 -0.01 -0.02 -0.32 -0.04 2.10 1.71 1agnB1 LEU 301 H 0.02 0.19 0.15 -0.55 8.37 8.18 1agnB1 LEU 301 HA 0.05 0.11 0.82 -0.75 4.35 4.57 1agnB1 LEU 301 HB2 0.00 0.03 -0.01 -0.04 1.64 1.61 1agnB1 LEU 301 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 1agnB1 LEU 301 HG 0.15 0.00 -0.30 -0.04 1.64 1.45 1agnB1 LEU 301 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.95 1agnB1 LEU 301 HD23 0.15 0.00 -0.11 -0.04 0.89 0.89 1agnB1 THR 302 H 0.09 0.18 0.09 -0.55 8.28 8.10 1agnB1 THR 302 HA 0.15 0.20 0.93 -0.75 4.39 4.92 1agnB1 THR 302 HB 0.06 -0.03 0.10 -0.04 4.32 4.41 1agnB1 THR 302 HG23 0.05 0.00 -0.13 -0.04 1.22 1.10 1agnB1 TYR 303 H 0.35 0.28 0.10 -0.55 8.29 8.46 1agnB1 TYR 303 HA 0.01 0.17 0.72 -0.75 4.56 4.71 1agnB1 TYR 303 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 1agnB1 TYR 303 HB3 0.10 -0.02 -0.27 -0.04 2.98 2.75 1agnB1 TYR 303 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.96 1agnB1 TYR 303 HE2 0.06 0.03 -0.11 -0.04 6.85 6.78 1agnB1 ASP 304 H -0.04 0.17 0.11 -0.55 8.40 8.09 1agnB1 ASP 304 HA -0.22 0.23 0.75 -0.75 4.63 4.63 1agnB1 ASP 304 HB2 -0.08 0.06 0.07 -0.04 2.71 2.73 1agnB1 ASP 304 HB3 -0.08 -0.00 0.21 -0.04 2.70 2.79 1agnB1 PRO 305 HA -0.43 0.06 0.30 -0.51 4.44 3.86 1agnB1 PRO 305 HB2 -0.14 0.04 0.04 -0.04 2.28 2.18 1agnB1 PRO 305 HB3 -0.09 0.07 0.09 -0.04 2.02 2.05 1agnB1 PRO 305 HG2 -0.14 0.07 0.10 -0.04 2.03 2.01 1agnB1 PRO 305 HG3 -0.30 0.06 0.07 -0.04 2.03 1.82 1agnB1 PRO 305 HD2 -0.20 0.08 0.24 -0.04 3.68 3.75 1agnB1 PRO 305 HD3 -0.35 0.48 0.39 -0.04 3.65 4.13 1agnB1 MET 306 H -0.12 0.09 -0.39 -0.55 8.47 7.51 1agnB1 MET 306 HA 0.07 0.07 0.40 -0.75 4.52 4.30 1agnB1 MET 306 HB2 -0.05 -0.04 0.01 -0.04 2.15 2.03 1agnB1 MET 306 HB3 0.00 0.08 -0.03 -0.04 2.03 2.04 1agnB1 MET 306 HG2 -0.10 -0.05 0.01 -0.04 2.63 2.46 1agnB1 MET 306 HG3 -0.05 0.03 0.00 -0.04 2.56 2.49 1agnB1 MET 306 HE3 0.15 0.01 0.01 -0.04 2.10 2.23 1agnB1 LEU 307 H -0.07 0.56 -0.18 -0.55 8.37 8.13 1agnB1 LEU 307 HA -0.05 0.07 0.36 -0.75 4.35 3.98 1agnB1 LEU 307 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 1agnB1 LEU 307 HB3 -0.10 0.06 -0.09 -0.04 1.64 1.48 1agnB1 LEU 307 HG -0.05 -0.05 0.09 -0.04 1.64 1.59 1agnB1 LEU 307 HD13 -0.01 -0.04 0.00 -0.04 0.93 0.84 1agnB1 LEU 307 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.78 1agnB1 LEU 308 H 0.07 0.14 -0.23 -0.55 8.37 7.80 1agnB1 LEU 308 HA 0.01 0.16 0.46 -0.75 4.35 4.22 1agnB1 LEU 308 HB2 0.27 -0.10 -0.02 -0.04 1.64 1.75 1agnB1 LEU 308 HB3 0.21 0.02 0.10 -0.04 1.64 1.93 1agnB1 LEU 308 HG 0.12 0.07 -0.19 -0.04 1.64 1.60 1agnB1 LEU 308 HD13 0.16 0.00 -0.09 -0.04 0.93 0.96 1agnB1 LEU 308 HD23 0.26 -0.03 -0.05 -0.04 0.89 1.03 1agnB1 PHE 309 H 0.18 0.51 0.08 -0.55 8.34 8.56 1agnB1 PHE 309 HA 0.01 0.03 0.36 -0.75 4.62 4.27 1agnB1 PHE 309 HB2 -0.01 -0.05 0.05 -0.04 3.15 3.09 1agnB1 PHE 309 HB3 -0.03 -0.03 0.11 -0.04 3.06 3.08 1agnB1 PHE 309 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 1agnB1 PHE 309 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.29 1agnB1 PHE 309 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1agnB1 THR 310 H 0.05 0.35 -0.33 -0.55 8.28 7.81 1agnB1 THR 310 HA -0.15 -0.07 0.37 -0.75 4.39 3.79 1agnB1 THR 310 HB -0.07 0.47 0.09 -0.04 4.32 4.77 1agnB1 THR 310 HG23 -0.01 -0.07 0.05 -0.04 1.22 1.16 1agnB1 GLY 311 H -0.09 0.40 -0.39 -0.55 8.43 7.80 1agnB1 GLY 311 HA2 -0.09 -0.09 0.29 -0.51 4.01 3.60 1agnB1 GLY 311 HA3 -0.07 0.20 1.10 -0.51 4.01 4.72 1agnB1 ARG 312 H -0.06 0.07 0.05 -0.55 8.46 7.97 1agnB1 ARG 312 HA -0.05 0.19 0.25 -0.75 4.34 3.97 1agnB1 ARG 312 HB2 -0.08 -0.12 0.03 -0.04 1.90 1.69 1agnB1 ARG 312 HB3 -0.13 -0.01 -0.14 -0.04 1.80 1.48 1agnB1 ARG 312 HG2 -0.12 0.15 -0.25 -0.04 1.67 1.41 1agnB1 ARG 312 HG3 -0.10 0.12 -0.03 -0.04 1.67 1.62 1agnB1 ARG 312 HD2 -0.14 0.06 -0.12 -0.04 3.22 2.97 1agnB1 ARG 312 HD3 -0.21 -0.05 -0.24 -0.04 3.22 2.69 1agnB1 THR 313 H -0.02 0.60 0.28 -0.55 8.28 8.59 1agnB1 THR 313 HA 0.07 0.13 0.82 -0.75 4.39 4.65 1agnB1 THR 313 HB 0.03 -0.12 0.12 -0.04 4.32 4.31 1agnB1 THR 313 HG23 0.07 -0.02 -0.12 -0.04 1.22 1.11 1agnB1 TRP 314 H 0.21 0.28 0.11 -0.55 7.97 8.03 1agnB1 TRP 314 HA -0.05 0.24 0.90 -0.75 4.62 4.96 1agnB1 TRP 314 HB2 -0.03 0.03 -0.14 -0.04 3.23 3.04 1agnB1 TRP 314 HB3 -0.04 -0.06 0.05 -0.04 3.23 3.14 1agnB1 TRP 314 HD1 -0.07 0.53 0.26 -0.04 7.22 7.90 1agnB1 TRP 314 HE1 -0.09 -0.07 -0.10 -0.04 10.20 9.90 1agnB1 TRP 314 HE3 -0.18 0.03 -0.09 -0.04 7.59 7.31 1agnB1 TRP 314 HZ2 -0.16 -0.08 -0.18 -0.04 7.44 6.97 1agnB1 TRP 314 HZ3 -1.21 -0.04 -0.11 -0.04 7.13 5.73 1agnB1 TRP 314 HH2 -0.45 -0.08 -0.15 -0.04 7.19 6.47 1agnB1 LYS 315 H 0.19 0.50 0.19 -0.55 8.42 8.75 1agnB1 LYS 315 HA -0.04 0.11 0.76 -0.75 4.32 4.40 1agnB1 LYS 315 HB2 0.02 0.10 0.03 -0.04 1.87 1.98 1agnB1 LYS 315 HB3 0.04 0.08 -0.05 -0.04 1.79 1.82 1agnB1 LYS 315 HG2 0.07 -0.04 -0.30 -0.04 1.46 1.15 1agnB1 LYS 315 HG3 0.04 -0.13 -0.10 -0.04 1.46 1.23 1agnB1 LYS 315 HD2 0.05 0.01 -0.23 -0.04 1.69 1.47 1agnB1 LYS 315 HD3 0.04 -0.02 -0.22 -0.04 1.68 1.44 1agnB1 LYS 315 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.87 1agnB1 LYS 315 HE3 0.05 -0.04 -0.12 -0.04 2.99 2.84 1agnB1 GLY 316 H -0.08 0.14 0.16 -0.55 8.43 8.10 1agnB1 GLY 316 HA2 -0.08 0.15 0.86 -0.51 4.01 4.44 1agnB1 GLY 316 HA3 -0.09 -0.01 0.34 -0.51 4.01 3.75 1agnB1 CYS 317 H 0.01 0.36 0.24 -0.55 8.50 8.56 1agnB1 CYS 317 HA 0.04 0.13 0.79 -0.75 4.58 4.78 1agnB1 CYS 317 HB2 0.08 0.14 -0.34 -0.04 2.97 2.80 1agnB1 CYS 317 HB3 0.08 0.03 -0.11 -0.04 2.97 2.94 1agnB1 VAL 318 H 0.06 0.31 0.08 -0.55 8.24 8.13 1agnB1 VAL 318 HA 0.12 0.17 0.87 -0.75 4.13 4.54 1agnB1 VAL 318 HB 0.07 0.01 0.09 -0.04 2.12 2.24 1agnB1 VAL 318 HG13 0.16 0.01 -0.08 -0.04 0.97 1.01 1agnB1 VAL 318 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 1agnB1 PHE 319 H 0.25 0.18 0.09 -0.55 8.34 8.31 1agnB1 PHE 319 HA 0.17 0.01 0.24 -0.75 4.62 4.30 1agnB1 PHE 319 HB2 -0.06 -0.06 -0.21 -0.04 3.15 2.78 1agnB1 PHE 319 HB3 -0.05 0.16 0.05 -0.04 3.06 3.17 1agnB1 PHE 319 HD2 -0.57 -0.03 -0.04 -0.04 7.28 6.59 1agnB1 PHE 319 HE2 -0.21 -0.02 -0.01 -0.04 7.38 7.10 1agnB1 PHE 319 HZ -0.01 0.10 0.01 -0.04 7.32 7.37 1agnB1 GLY 320 H 0.12 0.03 -0.37 -0.55 8.43 7.67 1agnB1 GLY 320 HA2 0.06 0.02 0.11 -0.51 4.01 3.69 1agnB1 GLY 320 HA3 0.07 0.18 0.32 -0.51 4.01 4.06 1agnB1 GLY 321 H 0.10 0.42 -0.56 -0.55 8.43 7.85 1agnB1 GLY 321 HA2 0.02 -0.04 0.18 -0.51 4.01 3.66 1agnB1 GLY 321 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 1agnB1 LEU 322 H 0.05 0.46 -0.24 -0.55 8.37 8.09 1agnB1 LEU 322 HA -0.04 0.17 0.51 -0.75 4.35 4.23 1agnB1 LEU 322 HB2 0.07 0.17 0.04 -0.04 1.64 1.87 1agnB1 LEU 322 HB3 -0.14 -0.12 -0.20 -0.04 1.64 1.14 1agnB1 LEU 322 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 1agnB1 LEU 322 HD13 0.03 0.06 -0.14 -0.04 0.93 0.84 1agnB1 LEU 322 HD23 0.18 0.00 -0.10 -0.04 0.89 0.93 1agnB1 LYS 323 H -0.09 0.20 0.10 -0.55 8.42 8.08 1agnB1 LYS 323 HA -0.18 0.16 0.82 -0.75 4.32 4.37 1agnB1 LYS 323 HB2 -0.07 -0.03 0.24 -0.04 1.87 1.97 1agnB1 LYS 323 HB3 -0.09 -0.08 0.13 -0.04 1.79 1.71 1agnB1 LYS 323 HG2 -0.08 0.03 0.13 -0.04 1.46 1.50 1agnB1 LYS 323 HG3 -0.06 0.11 0.04 -0.04 1.46 1.51 1agnB1 LYS 323 HD2 -0.04 -0.08 0.07 -0.04 1.69 1.60 1agnB1 LYS 323 HD3 -0.05 -0.12 0.06 -0.04 1.68 1.53 1agnB1 LYS 323 HE2 -0.03 0.15 0.13 -0.04 2.99 3.19 1agnB1 LYS 323 HE3 -0.03 -0.11 0.00 -0.04 2.99 2.81 1agnB1 SER 324 H -0.42 0.35 0.02 -0.55 8.46 7.87 1agnB1 SER 324 HA -0.50 -0.00 0.34 -0.75 4.49 3.57 1agnB1 SER 324 HB2 -0.29 -0.01 0.02 -0.04 3.95 3.64 1agnB1 SER 324 HB3 -0.24 0.03 -0.04 -0.04 3.93 3.63 1agnB1 ARG 325 H -0.13 0.15 -0.04 -0.55 8.46 7.88 1agnB1 ARG 325 HA -0.05 0.05 0.38 -0.75 4.34 3.96 1agnB1 ARG 325 HB2 -0.07 -0.04 0.12 -0.04 1.90 1.87 1agnB1 ARG 325 HB3 -0.04 0.05 0.03 -0.04 1.80 1.80 1agnB1 ARG 325 HG2 -0.03 0.07 0.09 -0.04 1.67 1.77 1agnB1 ARG 325 HG3 -0.04 -0.06 -0.13 -0.04 1.67 1.40 1agnB1 ARG 325 HD2 -0.03 -0.06 -0.10 -0.04 3.22 2.99 1agnB1 ARG 325 HD3 -0.06 -0.07 0.09 -0.04 3.22 3.14 1agnB1 ASP 326 H -0.08 0.19 -0.55 -0.55 8.40 7.42 1agnB1 ASP 326 HA -0.02 0.19 0.94 -0.75 4.63 4.99 1agnB1 ASP 326 HB2 -0.05 0.03 0.12 -0.04 2.71 2.76 1agnB1 ASP 326 HB3 -0.02 0.01 -0.04 -0.04 2.70 2.61 1agnB1 ASP 327 H -0.07 0.69 0.21 -0.55 8.40 8.68 1agnB1 ASP 327 HA 0.02 0.10 0.61 -0.75 4.63 4.60 1agnB1 ASP 327 HB2 -0.07 -0.01 -0.06 -0.04 2.71 2.54 1agnB1 ASP 327 HB3 0.03 -0.01 -0.07 -0.04 2.70 2.61 1agnB1 VAL 328 H -0.03 0.47 0.00 -0.55 8.24 8.14 1agnB1 VAL 328 HA 0.11 0.00 0.37 -0.75 4.13 3.85 1agnB1 VAL 328 HB 0.03 0.11 0.00 -0.04 2.12 2.22 1agnB1 VAL 328 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 1agnB1 VAL 328 HG23 0.13 0.01 0.03 -0.04 0.95 1.08 1agnB1 PRO 329 HA 0.05 -0.03 0.37 -0.51 4.44 4.33 1agnB1 PRO 329 HB2 0.02 0.07 0.10 -0.04 2.28 2.43 1agnB1 PRO 329 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1agnB1 PRO 329 HG2 0.01 0.23 0.06 -0.04 2.03 2.29 1agnB1 PRO 329 HG3 0.02 -0.02 -0.10 -0.04 2.03 1.89 1agnB1 PRO 329 HD2 0.00 0.15 -0.61 -0.04 3.68 3.18 1agnB1 PRO 329 HD3 0.01 0.07 -0.11 -0.04 3.65 3.58 1agnB1 LYS 330 H 0.04 0.40 -0.17 -0.55 8.42 8.13 1agnB1 LYS 330 HA 0.06 -0.03 0.27 -0.75 4.32 3.87 1agnB1 LYS 330 HB2 0.06 0.13 0.16 -0.04 1.87 2.17 1agnB1 LYS 330 HB3 0.07 -0.03 0.00 -0.04 1.79 1.79 1agnB1 LYS 330 HG2 0.04 -0.06 0.06 -0.04 1.46 1.45 1agnB1 LYS 330 HG3 0.03 0.21 0.16 -0.04 1.46 1.81 1agnB1 LYS 330 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1agnB1 LYS 330 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 1agnB1 LYS 330 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1agnB1 LYS 330 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1agnB1 LEU 331 H 0.10 0.61 -0.31 -0.55 8.37 8.23 1agnB1 LEU 331 HA 0.24 0.02 0.41 -0.75 4.35 4.27 1agnB1 LEU 331 HB2 0.13 0.15 0.17 -0.04 1.64 2.05 1agnB1 LEU 331 HB3 0.21 -0.12 -0.03 -0.04 1.64 1.66 1agnB1 LEU 331 HG 0.10 0.14 -0.05 -0.04 1.64 1.79 1agnB1 LEU 331 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 1agnB1 LEU 331 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 1agnB1 VAL 332 H 0.13 0.62 -0.03 -0.55 8.24 8.41 1agnB1 VAL 332 HA 0.18 -0.05 0.35 -0.75 4.13 3.85 1agnB1 VAL 332 HB 0.08 0.17 0.24 -0.04 2.12 2.57 1agnB1 VAL 332 HG13 0.08 -0.04 -0.06 -0.04 0.97 0.91 1agnB1 VAL 332 HG23 0.05 0.04 0.03 -0.04 0.95 1.04 1agnB1 THR 333 H 0.09 0.51 -0.10 -0.55 8.28 8.24 1agnB1 THR 333 HA 0.05 -0.05 0.38 -0.75 4.39 4.02 1agnB1 THR 333 HB 0.06 0.18 0.11 -0.04 4.32 4.63 1agnB1 THR 333 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 1agnB1 GLU 334 H 0.11 0.54 -0.17 -0.55 8.60 8.53 1agnB1 GLU 334 HA -0.06 0.03 0.38 -0.75 4.29 3.89 1agnB1 GLU 334 HB2 0.31 0.20 0.19 -0.04 2.09 2.75 1agnB1 GLU 334 HB3 0.04 -0.07 0.04 -0.04 1.99 1.96 1agnB1 GLU 334 HG2 0.09 0.02 0.08 -0.04 2.34 2.49 1agnB1 GLU 334 HG3 0.18 -0.02 -0.02 -0.04 2.34 2.44 1agnB1 PHE 335 H 0.13 0.49 -0.29 -0.55 8.34 8.12 1agnB1 PHE 335 HA -0.84 -0.09 0.39 -0.75 4.62 3.33 1agnB1 PHE 335 HB2 0.20 -0.06 0.09 -0.04 3.15 3.34 1agnB1 PHE 335 HB3 0.00 0.33 0.28 -0.04 3.06 3.63 1agnB1 PHE 335 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.24 1agnB1 PHE 335 HE2 -0.04 -0.13 0.02 -0.04 7.38 7.19 1agnB1 PHE 335 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.18 1agnB1 LEU 336 H 0.08 0.48 0.06 -0.55 8.37 8.45 1agnB1 LEU 336 HA -0.25 0.01 0.47 -0.75 4.35 3.83 1agnB1 LEU 336 HB2 0.00 0.09 0.13 -0.04 1.64 1.81 1agnB1 LEU 336 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.60 1agnB1 LEU 336 HG 0.19 0.10 0.00 -0.04 1.64 1.89 1agnB1 LEU 336 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.81 1agnB1 LEU 336 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 1agnB1 ALA 337 H -0.15 0.49 -0.43 -0.55 8.40 7.76 1agnB1 ALA 337 HA -0.11 0.02 0.42 -0.75 4.34 3.92 1agnB1 ALA 337 HB3 -0.09 -0.00 0.11 -0.04 1.41 1.39 1agnB1 LYS 338 H -0.36 0.35 -0.86 -0.55 8.42 7.00 1agnB1 LYS 338 HA -0.37 0.01 0.24 -0.75 4.32 3.45 1agnB1 LYS 338 HB2 -0.14 0.20 0.14 -0.04 1.87 2.02 1agnB1 LYS 338 HB3 -0.16 -0.09 0.14 -0.04 1.79 1.63 1agnB1 LYS 338 HG2 -0.22 0.07 -0.08 -0.04 1.46 1.19 1agnB1 LYS 338 HG3 -0.14 0.02 -0.30 -0.04 1.46 1.00 1agnB1 LYS 338 HD2 -0.10 -0.04 -0.02 -0.04 1.69 1.48 1agnB1 LYS 338 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.51 1agnB1 LYS 338 HE2 -0.18 0.01 0.00 -0.04 2.99 2.78 1agnB1 LYS 338 HE3 -0.10 -0.06 -0.01 -0.04 2.99 2.78 1agnB1 LYS 339 H -0.44 0.49 -0.16 -0.55 8.42 7.75 1agnB1 LYS 339 HA -0.15 0.10 0.42 -0.75 4.32 3.94 1agnB1 LYS 339 HB2 -0.59 0.12 -0.02 -0.04 1.87 1.34 1agnB1 LYS 339 HB3 -0.19 -0.05 -0.10 -0.04 1.79 1.41 1agnB1 LYS 339 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.34 1agnB1 LYS 339 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1agnB1 LYS 339 HD2 -0.11 0.09 -0.18 -0.04 1.69 1.45 1agnB1 LYS 339 HD3 -0.14 0.04 -0.02 -0.04 1.68 1.52 1agnB1 LYS 339 HE2 -0.02 -0.07 0.00 -0.04 2.99 2.87 1agnB1 LYS 339 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1agnB1 PHE 340 H -1.06 0.11 -0.07 -0.55 8.34 6.78 1agnB1 PHE 340 HA -0.05 0.30 0.92 -0.75 4.62 5.04 1agnB1 PHE 340 HB2 -0.20 -0.08 -0.21 -0.04 3.15 2.62 1agnB1 PHE 340 HB3 -0.01 0.15 -0.14 -0.04 3.06 3.02 1agnB1 PHE 340 HD2 -0.11 0.02 -0.21 -0.04 7.28 6.94 1agnB1 PHE 340 HE2 0.05 -0.00 -0.09 -0.04 7.38 7.30 1agnB1 PHE 340 HZ 0.14 0.21 0.02 -0.04 7.32 7.64 1agnB1 ASP 341 H 0.07 0.28 0.05 -0.55 8.40 8.26 1agnB1 ASP 341 HA 0.00 0.12 0.62 -0.75 4.63 4.62 1agnB1 ASP 341 HB2 -0.01 0.15 0.05 -0.04 2.71 2.85 1agnB1 ASP 341 HB3 0.01 0.06 0.21 -0.04 2.70 2.95 1agnB1 LEU 342 H 0.27 0.38 0.13 -0.55 8.37 8.60 1agnB1 LEU 342 HA -0.09 0.09 0.31 -0.75 4.35 3.90 1agnB1 LEU 342 HB2 0.13 0.03 -0.00 -0.04 1.64 1.76 1agnB1 LEU 342 HB3 -0.11 -0.03 0.04 -0.04 1.64 1.50 1agnB1 LEU 342 HG 0.38 0.17 -0.06 -0.04 1.64 2.09 1agnB1 LEU 342 HD13 -0.41 -0.02 -0.13 -0.04 0.93 0.32 1agnB1 LEU 342 HD23 -0.84 -0.02 -0.20 -0.04 0.89 -0.21 1agnB1 ASP 343 H 0.07 0.11 -0.32 -0.55 8.40 7.72 1agnB1 ASP 343 HA 0.02 0.08 0.51 -0.75 4.63 4.49 1agnB1 ASP 343 HB2 0.03 0.01 0.03 -0.04 2.71 2.73 1agnB1 ASP 343 HB3 0.02 0.09 -0.01 -0.04 2.70 2.76 1agnB1 GLN 344 H 0.01 0.33 -0.31 -0.55 8.47 7.95 1agnB1 GLN 344 HA 0.01 0.13 0.33 -0.75 4.36 4.07 1agnB1 GLN 344 HB2 0.01 0.16 0.09 -0.04 2.15 2.37 1agnB1 GLN 344 HB3 0.01 -0.01 0.02 -0.04 2.02 2.01 1agnB1 GLN 344 HG2 0.01 -0.00 0.00 -0.04 2.40 2.37 1agnB1 GLN 344 HG3 0.01 -0.08 -0.03 -0.04 2.39 2.25 1agnB1 GLN 344 HE21 0.01 0.17 -0.03 -0.04 6.97 7.09 1agnB1 GLN 344 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 1agnB1 LEU 345 H -0.00 0.23 -0.66 -0.55 8.37 7.39 1agnB1 LEU 345 HA 0.01 0.12 0.61 -0.75 4.35 4.34 1agnB1 LEU 345 HB2 -0.02 0.11 -0.03 -0.04 1.64 1.66 1agnB1 LEU 345 HB3 0.00 -0.15 -0.01 -0.04 1.64 1.44 1agnB1 LEU 345 HG -0.02 0.05 -0.12 -0.04 1.64 1.51 1agnB1 LEU 345 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1agnB1 LEU 345 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70 1agnB1 ILE 346 H 0.00 0.22 -0.06 -0.55 8.25 7.87 1agnB1 ILE 346 HA 0.01 0.12 0.79 -0.75 4.18 4.35 1agnB1 ILE 346 HB 0.01 0.07 0.22 -0.04 1.89 2.15 1agnB1 ILE 346 HG12 -0.01 -0.12 0.00 -0.04 1.49 1.32 1agnB1 ILE 346 HG13 -0.01 0.21 0.17 -0.04 1.21 1.55 1agnB1 ILE 346 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 1agnB1 ILE 346 HD13 -0.01 0.01 0.07 -0.04 0.88 0.90 1agnB1 THR 347 H 0.08 0.36 0.36 -0.55 8.28 8.53 1agnB1 THR 347 HA 0.02 0.28 0.94 -0.75 4.39 4.87 1agnB1 THR 347 HB 0.18 0.09 0.08 -0.04 4.32 4.63 1agnB1 THR 347 HG23 0.06 0.03 -0.06 -0.04 1.22 1.20 1agnB1 HIS 348 H 0.17 0.23 0.29 -0.55 8.41 8.56 1agnB1 HIS 348 HA -0.03 0.26 0.84 -0.75 4.63 4.94 1agnB1 HIS 348 HB2 -0.05 -0.15 0.01 -0.04 3.26 3.04 1agnB1 HIS 348 HB3 -0.04 0.03 -0.03 -0.04 3.20 3.11 1agnB1 HIS 348 HD2 -0.04 -0.02 -0.07 -0.04 6.97 6.80 1agnB1 HIS 348 HE1 -0.02 0.21 0.06 -0.04 7.75 7.96 1agnB1 VAL 349 H 0.02 0.33 0.09 -0.55 8.24 8.13 1agnB1 VAL 349 HA 0.01 0.21 0.88 -0.75 4.13 4.48 1agnB1 VAL 349 HB -0.01 0.01 0.12 -0.04 2.12 2.20 1agnB1 VAL 349 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 1agnB1 VAL 349 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72 1agnB1 LEU 350 H -0.03 0.66 0.32 -0.55 8.37 8.78 1agnB1 LEU 350 HA -0.03 0.25 0.97 -0.75 4.35 4.78 1agnB1 LEU 350 HB2 -0.08 -0.05 -0.07 -0.04 1.64 1.39 1agnB1 LEU 350 HB3 -0.07 0.05 0.07 -0.04 1.64 1.65 1agnB1 LEU 350 HG 0.01 -0.10 -0.32 -0.04 1.64 1.19 1agnB1 LEU 350 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1agnB1 LEU 350 HD23 0.02 0.10 -0.11 -0.04 0.89 0.85 1agnB1 PRO 351 HA -0.09 0.34 0.81 -0.51 4.44 4.99 1agnB1 PRO 351 HB2 -0.07 -0.06 0.07 -0.04 2.28 2.17 1agnB1 PRO 351 HB3 -0.05 0.12 0.11 -0.04 2.02 2.16 1agnB1 PRO 351 HG2 -0.08 -0.06 0.08 -0.04 2.03 1.93 1agnB1 PRO 351 HG3 -0.04 0.10 0.07 -0.04 2.03 2.11 1agnB1 PRO 351 HD2 -0.05 0.09 0.24 -0.04 3.68 3.92 1agnB1 PRO 351 HD3 -0.04 0.19 0.08 -0.04 3.65 3.84 1agnB1 PHE 352 H -0.23 0.65 0.22 -0.55 8.34 8.43 1agnB1 PHE 352 HA -0.46 0.02 0.29 -0.75 4.62 3.72 1agnB1 PHE 352 HB2 -1.78 0.11 -0.09 -0.04 3.15 1.36 1agnB1 PHE 352 HB3 -0.69 -0.01 0.07 -0.04 3.06 2.38 1agnB1 PHE 352 HD2 -0.30 0.00 -0.11 -0.04 7.28 6.83 1agnB1 PHE 352 HE2 -0.01 -0.03 -0.16 -0.04 7.38 7.15 1agnB1 PHE 352 HZ 0.06 -0.10 -0.17 -0.04 7.32 7.07 1agnB1 LYS 353 H -0.18 0.16 -0.27 -0.55 8.42 7.57 1agnB1 LYS 353 HA -0.58 0.06 0.39 -0.75 4.32 3.43 1agnB1 LYS 353 HB2 -0.11 0.03 0.02 -0.04 1.87 1.77 1agnB1 LYS 353 HB3 -0.14 0.04 0.11 -0.04 1.79 1.75 1agnB1 LYS 353 HG2 -0.18 -0.01 -0.00 -0.04 1.46 1.22 1agnB1 LYS 353 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1agnB1 LYS 353 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1agnB1 LYS 353 HD3 -0.04 0.02 0.01 -0.04 1.68 1.64 1agnB1 LYS 353 HE2 0.11 -0.04 -0.05 -0.04 2.99 2.97 1agnB1 LYS 353 HE3 0.05 0.04 -0.03 -0.04 2.99 3.01 1agnB1 LYS 354 H -0.25 0.70 -0.62 -0.55 8.42 7.69 1agnB1 LYS 354 HA -0.15 0.15 0.75 -0.75 4.32 4.31 1agnB1 LYS 354 HB2 -0.13 0.25 0.08 -0.04 1.87 2.03 1agnB1 LYS 354 HB3 -0.11 -0.10 0.11 -0.04 1.79 1.66 1agnB1 LYS 354 HG2 -0.09 0.03 -0.10 -0.04 1.46 1.25 1agnB1 LYS 354 HG3 -0.07 0.03 0.01 -0.04 1.46 1.39 1agnB1 LYS 354 HD2 -0.07 -0.09 0.07 -0.04 1.69 1.56 1agnB1 LYS 354 HD3 -0.06 0.01 0.04 -0.04 1.68 1.63 1agnB1 LYS 354 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 1agnB1 LYS 354 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 1agnB1 ILE 355 H -0.43 0.51 -0.20 -0.55 8.25 7.59 1agnB1 ILE 355 HA -0.30 0.01 0.27 -0.75 4.18 3.41 1agnB1 ILE 355 HB -0.65 0.22 0.17 -0.04 1.89 1.58 1agnB1 ILE 355 HG12 -0.69 -0.04 -0.23 -0.04 1.49 0.49 1agnB1 ILE 355 HG13 -0.44 -0.05 -0.02 -0.04 1.21 0.66 1agnB1 ILE 355 HG23 -0.52 -0.02 0.02 -0.04 0.93 0.36 1agnB1 ILE 355 HD13 -0.91 0.00 -0.02 -0.04 0.88 -0.09 1agnB1 SER 356 H -0.25 0.20 -0.18 -0.55 8.46 7.67 1agnB1 SER 356 HA -0.12 -0.01 0.22 -0.75 4.49 3.83 1agnB1 SER 356 HB2 -0.08 0.06 0.00 -0.04 3.95 3.89 1agnB1 SER 356 HB3 -0.03 0.04 0.04 -0.04 3.93 3.94 1agnB1 GLU 357 H -0.10 0.42 -0.39 -0.55 8.60 7.99 1agnB1 GLU 357 HA -0.03 0.03 0.46 -0.75 4.29 3.99 1agnB1 GLU 357 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.09 1agnB1 GLU 357 HB3 -0.07 0.07 0.06 -0.04 1.99 2.01 1agnB1 GLU 357 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.26 1agnB1 GLU 357 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1agnB1 GLY 358 H -0.11 0.50 -0.01 -0.55 8.43 8.26 1agnB1 GLY 358 HA2 -0.17 -0.01 0.28 -0.51 4.01 3.60 1agnB1 GLY 358 HA3 -0.18 0.03 0.26 -0.51 4.01 3.61 1agnB1 PHE 359 H 0.10 0.39 -0.23 -0.55 8.34 8.05 1agnB1 PHE 359 HA -0.06 -0.01 0.39 -0.75 4.62 4.20 1agnB1 PHE 359 HB2 -0.11 0.07 0.04 -0.04 3.15 3.12 1agnB1 PHE 359 HB3 0.01 0.03 -0.06 -0.04 3.06 3.00 1agnB1 PHE 359 HD2 -0.17 0.05 -0.10 -0.04 7.28 7.03 1agnB1 PHE 359 HE2 -0.11 -0.05 -0.15 -0.04 7.38 7.03 1agnB1 PHE 359 HZ 0.51 -0.10 -0.08 -0.04 7.32 7.61 1agnB1 GLU 360 H 0.05 0.54 -0.15 -0.55 8.60 8.49 1agnB1 GLU 360 HA 0.05 0.01 0.40 -0.75 4.29 4.00 1agnB1 GLU 360 HB2 0.02 0.11 0.18 -0.04 2.09 2.37 1agnB1 GLU 360 HB3 -0.01 0.09 0.20 -0.04 1.99 2.23 1agnB1 GLU 360 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.21 1agnB1 GLU 360 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1agnB1 LEU 361 H -0.07 0.85 -0.09 -0.55 8.37 8.51 1agnB1 LEU 361 HA -0.07 0.00 0.20 -0.75 4.35 3.73 1agnB1 LEU 361 HB2 -0.22 0.18 0.11 -0.04 1.64 1.68 1agnB1 LEU 361 HB3 -0.38 -0.07 -0.20 -0.04 1.64 0.96 1agnB1 LEU 361 HG -0.08 0.08 -0.01 -0.04 1.64 1.59 1agnB1 LEU 361 HD13 -0.21 -0.04 -0.17 -0.04 0.93 0.47 1agnB1 LEU 361 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.75 1agnB1 LEU 362 H -0.12 0.40 -0.34 -0.55 8.37 7.76 1agnB1 LEU 362 HA -0.09 0.05 0.57 -0.75 4.35 4.12 1agnB1 LEU 362 HB2 -0.17 -0.01 0.09 -0.04 1.64 1.51 1agnB1 LEU 362 HB3 -0.15 0.14 0.20 -0.04 1.64 1.78 1agnB1 LEU 362 HG -0.04 0.04 -0.13 -0.04 1.64 1.48 1agnB1 LEU 362 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.87 1agnB1 LEU 362 HD23 -0.18 -0.03 -0.09 -0.04 0.89 0.55 1agnB1 ASN 363 H 0.01 0.66 0.08 -0.55 8.53 8.73 1agnB1 ASN 363 HA 0.03 -0.03 0.39 -0.75 4.76 4.40 1agnB1 ASN 363 HB2 0.06 0.10 0.16 -0.04 2.88 3.15 1agnB1 ASN 363 HB3 0.05 -0.03 0.07 -0.04 2.79 2.85 1agnB1 ASN 363 HD21 0.20 -0.12 0.02 -0.04 7.03 7.08 1agnB1 ASN 363 HD22 0.12 0.57 0.15 -0.04 7.74 8.54 1agnB1 SER 364 H -0.01 0.44 -0.48 -0.55 8.46 7.87 1agnB1 SER 364 HA 0.02 0.10 0.68 -0.75 4.49 4.53 1agnB1 SER 364 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 1agnB1 SER 364 HB3 0.01 -0.03 0.00 -0.04 3.93 3.87 1agnB1 GLY 365 H -0.00 0.58 -0.32 -0.55 8.43 8.13 1agnB1 GLY 365 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1agnB1 GLY 365 HA3 0.01 -0.04 0.41 -0.51 4.01 3.88 1agnB1 GLN 366 H -0.02 0.53 -0.04 -0.55 8.47 8.39 1agnB1 GLN 366 HA 0.02 0.18 0.88 -0.75 4.36 4.70 1agnB1 GLN 366 HB2 -0.00 0.05 0.00 -0.04 2.15 2.16 1agnB1 GLN 366 HB3 0.05 -0.05 0.13 -0.04 2.02 2.12 1agnB1 GLN 366 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.31 1agnB1 GLN 366 HG3 0.01 0.15 -0.38 -0.04 2.39 2.13 1agnB1 GLN 366 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1agnB1 GLN 366 HE22 0.01 0.07 -0.03 -0.04 7.69 7.70 1agnB1 SER 367 H -0.03 0.18 -0.12 -0.55 8.46 7.94 1agnB1 SER 367 HA 0.06 0.11 0.50 -0.75 4.49 4.40 1agnB1 SER 367 HB2 -0.25 -0.09 -0.31 -0.04 3.95 3.25 1agnB1 SER 367 HB3 -0.69 0.14 -0.18 -0.04 3.93 3.16 1agnB1 ILE 368 H 0.04 0.19 0.03 -0.55 8.25 7.96 1agnB1 ILE 368 HA -0.00 0.01 0.57 -0.75 4.18 4.00 1agnB1 ILE 368 HB 0.02 0.21 0.29 -0.04 1.89 2.37 1agnB1 ILE 368 HG12 0.03 0.04 0.03 -0.04 1.49 1.55 1agnB1 ILE 368 HG13 0.02 0.08 0.04 -0.04 1.21 1.31 1agnB1 ILE 368 HG23 0.01 -0.04 -0.12 -0.04 0.93 0.74 1agnB1 ILE 368 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.72 1agnB1 ARG 369 H 0.01 0.53 0.31 -0.55 8.46 8.76 1agnB1 ARG 369 HA -0.05 0.16 0.99 -0.75 4.34 4.69 1agnB1 ARG 369 HB2 -0.01 0.21 -0.06 -0.04 1.90 2.00 1agnB1 ARG 369 HB3 -0.02 -0.02 -0.07 -0.04 1.80 1.65 1agnB1 ARG 369 HG2 -0.02 -0.05 -0.17 -0.04 1.67 1.38 1agnB1 ARG 369 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1agnB1 ARG 369 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 1agnB1 ARG 369 HD3 -0.06 0.23 0.17 -0.04 3.22 3.52 1agnB1 THR 370 H -0.10 0.20 0.16 -0.55 8.28 7.99 1agnB1 THR 370 HA 0.00 0.18 0.99 -0.75 4.39 4.81 1agnB1 THR 370 HB -0.17 -0.06 0.08 -0.04 4.32 4.12 1agnB1 THR 370 HG23 -0.07 -0.01 -0.30 -0.04 1.22 0.80 1agnB1 VAL 371 H 0.00 0.79 0.31 -0.55 8.24 8.79 1agnB1 VAL 371 HA 0.00 0.08 0.84 -0.75 4.13 4.30 1agnB1 VAL 371 HB 0.01 0.05 0.20 -0.04 2.12 2.34 1agnB1 VAL 371 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.71 1agnB1 VAL 371 HG23 -0.01 0.05 -0.13 -0.04 0.95 0.82 1agnB1 LEU 372 H 0.03 0.65 0.21 -0.55 8.37 8.72 1agnB1 LEU 372 HA -0.07 0.24 0.81 -0.75 4.35 4.58 1agnB1 LEU 372 HB2 0.02 0.11 0.20 -0.04 1.64 1.92 1agnB1 LEU 372 HB3 -0.12 -0.03 -0.06 -0.04 1.64 1.40 1agnB1 LEU 372 HG -0.12 -0.01 -0.15 -0.04 1.64 1.31 1agnB1 LEU 372 HD13 -0.39 -0.00 -0.03 -0.04 0.93 0.46 1agnB1 LEU 372 HD23 -0.15 0.02 -0.26 -0.04 0.89 0.47 1agnB1 THR 373 H -0.04 0.64 0.21 -0.55 8.28 8.54 1agnB1 THR 373 HA 0.14 0.21 1.04 -0.75 4.39 5.02 1agnB1 THR 373 HB 0.03 -0.06 -0.06 -0.04 4.32 4.19 1agnB1 THR 373 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.08 1agnB1 PHE 374 H 0.28 0.63 0.21 -0.55 8.34 8.90 1agnB1 PHE 374 HA 0.02 0.04 0.70 -0.75 4.62 4.63 1agnB1 PHE 374 HB2 -0.07 0.20 0.17 -0.04 3.15 3.42 1agnB1 PHE 374 HB3 -0.07 -0.02 0.12 -0.04 3.06 3.05 1agnB1 PHE 374 HD2 -0.12 -0.01 -0.23 -0.04 7.28 6.88 1agnB1 PHE 374 HE2 -0.60 -0.04 -0.25 -0.04 7.38 6.45 1agnB1 PHE 374 HZ -0.87 -0.08 -0.33 -0.04 7.32 5.99