============================================================================= 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 -6.016 -1.391 -6.898 -99.200 -91.000 TRP6 15 1.020 -4.243 -2.756 -6.231 -99.200 -91.000 PHE 21 1.000 -6.704 6.451 -13.055 -99.200 -91.000 TYR 34 0.840 25.149 2.556 -15.634 -99.200 -91.000 HIS 51 0.900 -6.381 5.064 -26.599 -99.200 -91.000 HIS 67 0.900 1.812 8.985 -21.871 -99.200 -91.000 PHE 93 1.000 5.357 9.189 -25.986 -99.200 -91.000 TYR 110 0.840 8.655 1.132 -31.683 -99.200 -91.000 PHE 130 1.000 6.246 2.801 -9.277 -99.200 -91.000 HIS 138 0.900 2.716 -5.211 -13.809 -99.200 -91.000 HIS 139 0.900 8.492 1.037 -12.816 -99.200 -91.000 PHE 140 1.000 0.821 3.306 -20.111 -99.200 -91.000 PHE 146 1.000 -1.762 9.738 -14.687 -99.200 -91.000 TYR 149 0.840 9.158 11.536 -3.830 -99.200 -91.000 PHE 176 1.000 4.255 22.321 -29.718 -99.200 -91.000 TYR 180 0.840 6.467 22.216 -33.964 -99.200 -91.000 PHE 198 1.000 -10.326 13.120 -41.499 -99.200 -91.000 PHE 229 1.000 -15.727 22.217 -35.728 -99.200 -91.000 TYR 246 0.840 -20.547 18.204 -44.772 -99.200 -91.000 PHE 264 1.000 1.885 16.945 -47.100 -99.200 -91.000 PHE 266 1.000 -0.609 15.603 -40.845 -99.200 -91.000 HIS 283 0.900 -4.858 14.527 -56.689 -99.200 -91.000 TRP 314 1.040 -2.128 4.599 -44.505 -99.200 -91.000 TRP6 314 1.020 -3.254 2.555 -44.538 -99.200 -91.000 TYR 319 0.840 8.826 11.276 -27.239 -99.200 -91.000 PHE 322 1.000 10.313 17.176 -32.711 -99.200 -91.000 PHE 335 1.000 6.744 27.386 -22.929 -99.200 -91.000 PHE 340 1.000 6.881 25.686 -28.948 -99.200 -91.000 HIS 348 0.900 -11.218 21.938 -17.795 -99.200 -91.000 PHE 352 1.000 -1.990 12.034 -7.396 -99.200 -91.000 PHE 359 1.000 -7.724 9.699 -17.033 -99.200 -91.000 HIS 363 0.900 -13.570 8.886 -20.051 -99.200 -91.000 PHE 374 1.000 1.674 14.859 -9.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hudA1 SER 1 HA 0.00 -0.03 0.18 -0.75 4.49 3.90 3hudA1 SER 1 HB2 0.01 -0.14 0.18 -0.04 3.95 3.95 3hudA1 SER 1 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 3hudA1 THR 2 H -0.01 -0.03 0.12 -0.55 8.28 7.82 3hudA1 THR 2 HA -0.03 0.21 0.82 -0.75 4.39 4.63 3hudA1 THR 2 HB -0.11 0.03 -0.13 -0.04 4.32 4.07 3hudA1 THR 2 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.01 3hudA1 ALA 3 H -0.02 -0.03 0.09 -0.55 8.40 7.88 3hudA1 ALA 3 HA -0.04 -0.01 0.32 -0.75 4.34 3.85 3hudA1 ALA 3 HB3 -0.02 0.03 0.11 -0.04 1.41 1.50 3hudA1 GLY 4 H -0.04 0.13 0.14 -0.55 8.43 8.11 3hudA1 GLY 4 HA2 -0.03 -0.06 0.35 -0.51 4.01 3.76 3hudA1 GLY 4 HA3 -0.03 0.16 0.69 -0.51 4.01 4.32 3hudA1 LYS 5 H -0.04 0.59 -0.15 -0.55 8.42 8.26 3hudA1 LYS 5 HA -0.03 0.09 0.83 -0.75 4.32 4.46 3hudA1 LYS 5 HB2 -0.03 -0.11 0.19 -0.04 1.87 1.88 3hudA1 LYS 5 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 3hudA1 LYS 5 HG2 -0.04 0.38 0.07 -0.04 1.46 1.83 3hudA1 LYS 5 HG3 -0.04 0.08 0.00 -0.04 1.46 1.46 3hudA1 LYS 5 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 3hudA1 LYS 5 HD3 -0.02 -0.09 0.03 -0.04 1.68 1.56 3hudA1 LYS 5 HE2 -0.01 -0.08 0.00 -0.04 2.99 2.86 3hudA1 LYS 5 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.84 3hudA1 VAL 6 H -0.04 0.06 0.13 -0.55 8.24 7.84 3hudA1 VAL 6 HA -0.08 0.18 0.72 -0.75 4.13 4.20 3hudA1 VAL 6 HB -0.03 -0.05 0.04 -0.04 2.12 2.03 3hudA1 VAL 6 HG13 -0.04 0.04 -0.28 -0.04 0.97 0.65 3hudA1 VAL 6 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.85 3hudA1 ILE 7 H -0.12 0.56 0.23 -0.55 8.25 8.37 3hudA1 ILE 7 HA -0.12 0.18 0.89 -0.75 4.18 4.38 3hudA1 ILE 7 HB -0.42 -0.05 -0.02 -0.04 1.89 1.35 3hudA1 ILE 7 HG12 -0.23 0.06 -0.25 -0.04 1.49 1.02 3hudA1 ILE 7 HG13 -0.25 0.06 -0.17 -0.04 1.21 0.81 3hudA1 ILE 7 HG23 -0.35 0.02 -0.07 -0.04 0.93 0.50 3hudA1 ILE 7 HD13 -0.63 -0.02 -0.12 -0.04 0.88 0.07 3hudA1 LYS 8 H -0.04 0.25 0.15 -0.55 8.42 8.23 3hudA1 LYS 8 HA 0.02 0.29 0.96 -0.75 4.32 4.83 3hudA1 LYS 8 HB2 0.01 -0.00 0.02 -0.04 1.87 1.85 3hudA1 LYS 8 HB3 0.01 -0.04 0.18 -0.04 1.79 1.90 3hudA1 LYS 8 HG2 0.03 -0.04 -0.02 -0.04 1.46 1.38 3hudA1 LYS 8 HG3 0.04 -0.04 -0.12 -0.04 1.46 1.30 3hudA1 LYS 8 HD2 0.05 0.05 0.06 -0.04 1.69 1.81 3hudA1 LYS 8 HD3 0.04 0.03 -0.08 -0.04 1.68 1.63 3hudA1 LYS 8 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.89 3hudA1 LYS 8 HE3 0.05 -0.02 -0.16 -0.04 2.99 2.82 3hudA1 CYS 9 H 0.07 0.37 0.22 -0.55 8.50 8.62 3hudA1 CYS 9 HA 0.11 0.15 0.72 -0.75 4.58 4.80 3hudA1 CYS 9 HB2 0.22 -0.06 0.13 -0.04 2.97 3.22 3hudA1 CYS 9 HB3 0.23 0.02 -0.33 -0.04 2.97 2.86 3hudA1 LYS 10 H 0.14 0.07 0.18 -0.55 8.42 8.24 3hudA1 LYS 10 HA 0.13 0.44 1.08 -0.75 4.32 5.22 3hudA1 LYS 10 HB2 0.42 -0.08 -0.00 -0.04 1.87 2.16 3hudA1 LYS 10 HB3 0.22 0.04 0.16 -0.04 1.79 2.17 3hudA1 LYS 10 HG2 0.18 -0.03 0.05 -0.04 1.46 1.61 3hudA1 LYS 10 HG3 0.18 -0.01 -0.01 -0.04 1.46 1.57 3hudA1 LYS 10 HD2 0.11 -0.06 -0.35 -0.04 1.69 1.35 3hudA1 LYS 10 HD3 0.10 0.01 -0.08 -0.04 1.68 1.67 3hudA1 LYS 10 HE2 0.08 -0.03 -0.12 -0.04 2.99 2.88 3hudA1 LYS 10 HE3 0.10 0.20 -0.30 -0.04 2.99 2.94 3hudA1 ALA 11 H 0.23 0.43 0.37 -0.55 8.40 8.89 3hudA1 ALA 11 HA 0.18 0.11 0.58 -0.75 4.34 4.46 3hudA1 ALA 11 HB3 -0.01 0.03 -0.14 -0.04 1.41 1.25 3hudA1 ALA 12 H 0.21 0.41 0.11 -0.55 8.40 8.59 3hudA1 ALA 12 HA 0.04 0.21 0.62 -0.75 4.34 4.45 3hudA1 ALA 12 HB3 -0.17 -0.02 0.06 -0.04 1.41 1.24 3hudA1 VAL 13 H -0.03 0.75 0.19 -0.55 8.24 8.59 3hudA1 VAL 13 HA -0.14 0.10 0.68 -0.75 4.13 4.01 3hudA1 VAL 13 HB -0.73 -0.05 -0.07 -0.04 2.12 1.24 3hudA1 VAL 13 HG13 -0.67 0.03 -0.14 -0.04 0.97 0.15 3hudA1 VAL 13 HG23 -0.21 0.06 -0.05 -0.04 0.95 0.71 3hudA1 LEU 14 H -0.11 0.76 0.41 -0.55 8.37 8.89 3hudA1 LEU 14 HA -0.10 0.17 0.86 -0.75 4.35 4.53 3hudA1 LEU 14 HB2 0.03 -0.07 0.05 -0.04 1.64 1.62 3hudA1 LEU 14 HB3 -0.05 0.01 0.15 -0.04 1.64 1.72 3hudA1 LEU 14 HG -0.16 -0.10 -0.11 -0.04 1.64 1.23 3hudA1 LEU 14 HD13 -0.06 -0.01 -0.48 -0.04 0.93 0.34 3hudA1 LEU 14 HD23 -0.34 -0.03 0.03 -0.04 0.89 0.51 3hudA1 TRP 15 H 0.14 0.20 0.15 -0.55 7.97 7.91 3hudA1 TRP 15 HA -0.00 0.12 0.86 -0.75 4.62 4.84 3hudA1 TRP 15 HB2 -0.03 0.03 0.08 -0.04 3.23 3.27 3hudA1 TRP 15 HB3 -0.01 0.03 -0.02 -0.04 3.23 3.18 3hudA1 TRP 15 HD1 -0.01 0.05 -0.04 -0.04 7.22 7.19 3hudA1 TRP 15 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 3hudA1 TRP 15 HE3 0.02 0.02 0.05 -0.04 7.59 7.64 3hudA1 TRP 15 HZ2 0.02 -0.04 -0.01 -0.04 7.44 7.37 3hudA1 TRP 15 HZ3 0.02 0.07 -0.00 -0.04 7.13 7.18 3hudA1 TRP 15 HH2 0.02 -0.05 0.01 -0.04 7.19 7.13 3hudA1 GLU 16 H 0.09 0.16 0.14 -0.55 8.60 8.44 3hudA1 GLU 16 HA 0.05 0.19 0.93 -0.75 4.29 4.71 3hudA1 GLU 16 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 3hudA1 GLU 16 HB3 -0.00 0.15 -0.03 -0.04 1.99 2.07 3hudA1 GLU 16 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 3hudA1 GLU 16 HG3 0.05 -0.11 -0.34 -0.04 2.34 1.91 3hudA1 VAL 17 H -0.01 0.13 0.10 -0.55 8.24 7.90 3hudA1 VAL 17 HA -0.07 0.01 0.42 -0.75 4.13 3.73 3hudA1 VAL 17 HB -0.02 -0.02 0.11 -0.04 2.12 2.14 3hudA1 VAL 17 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.68 3hudA1 VAL 17 HG23 -0.03 0.02 0.00 -0.04 0.95 0.90 3hudA1 LYS 18 H -0.08 0.57 0.34 -0.55 8.42 8.69 3hudA1 LYS 18 HA -0.08 0.08 0.39 -0.75 4.32 3.96 3hudA1 LYS 18 HB2 -0.04 0.13 -0.04 -0.04 1.87 1.88 3hudA1 LYS 18 HB3 -0.05 -0.06 0.23 -0.04 1.79 1.86 3hudA1 LYS 18 HG2 -0.04 0.06 0.14 -0.04 1.46 1.58 3hudA1 LYS 18 HG3 -0.03 -0.04 -0.20 -0.04 1.46 1.15 3hudA1 LYS 18 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 3hudA1 LYS 18 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.60 3hudA1 LYS 18 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.90 3hudA1 LYS 18 HE3 -0.01 0.07 0.06 -0.04 2.99 3.07 3hudA1 LYS 19 H -0.13 0.23 -0.08 -0.55 8.42 7.89 3hudA1 LYS 19 HA -0.08 0.16 0.87 -0.75 4.32 4.51 3hudA1 LYS 19 HB2 -0.05 0.08 -0.21 -0.04 1.87 1.65 3hudA1 LYS 19 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.71 3hudA1 LYS 19 HG2 -0.02 -0.08 -0.02 -0.04 1.46 1.30 3hudA1 LYS 19 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 3hudA1 LYS 19 HD2 -0.05 0.21 0.06 -0.04 1.69 1.88 3hudA1 LYS 19 HD3 -0.03 0.03 -0.18 -0.04 1.68 1.45 3hudA1 LYS 19 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3hudA1 LYS 19 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 3hudA1 PRO 20 HA -0.29 0.02 0.56 -0.51 4.44 4.22 3hudA1 PRO 20 HB2 -0.04 0.06 0.02 -0.04 2.28 2.28 3hudA1 PRO 20 HB3 -0.04 -0.05 0.15 -0.04 2.02 2.04 3hudA1 PRO 20 HG2 -0.04 0.04 0.07 -0.04 2.03 2.06 3hudA1 PRO 20 HG3 -0.07 0.03 0.03 -0.04 2.03 1.99 3hudA1 PRO 20 HD2 -0.05 0.10 0.20 -0.04 3.68 3.89 3hudA1 PRO 20 HD3 -0.07 0.22 0.17 -0.04 3.65 3.92 3hudA1 PHE 21 H -0.04 0.03 0.14 -0.55 8.34 7.92 3hudA1 PHE 21 HA -0.08 0.26 0.65 -0.75 4.62 4.70 3hudA1 PHE 21 HB2 -0.12 -0.10 0.05 -0.04 3.15 2.93 3hudA1 PHE 21 HB3 -0.12 -0.02 -0.19 -0.04 3.06 2.70 3hudA1 PHE 21 HD2 -0.18 0.02 -0.28 -0.04 7.28 6.80 3hudA1 PHE 21 HE2 -0.78 -0.03 -0.07 -0.04 7.38 6.46 3hudA1 PHE 21 HZ -0.44 -0.05 -0.05 -0.04 7.32 6.73 3hudA1 SER 22 H 0.13 0.65 0.21 -0.55 8.46 8.91 3hudA1 SER 22 HA 0.09 0.15 0.81 -0.75 4.49 4.79 3hudA1 SER 22 HB2 0.28 0.06 0.05 -0.04 3.95 4.30 3hudA1 SER 22 HB3 0.10 -0.09 0.14 -0.04 3.93 4.04 3hudA1 ILE 23 H 0.01 0.20 0.13 -0.55 8.25 8.04 3hudA1 ILE 23 HA 0.01 0.34 0.95 -0.75 4.18 4.72 3hudA1 ILE 23 HB -0.09 -0.01 0.23 -0.04 1.89 1.98 3hudA1 ILE 23 HG12 -0.51 -0.04 -0.00 -0.04 1.49 0.90 3hudA1 ILE 23 HG13 -0.40 -0.00 -0.07 -0.04 1.21 0.70 3hudA1 ILE 23 HG23 -0.12 -0.02 -0.05 -0.04 0.93 0.70 3hudA1 ILE 23 HD13 -0.13 -0.03 -0.05 -0.04 0.88 0.63 3hudA1 GLU 24 H 0.07 0.45 0.32 -0.55 8.60 8.90 3hudA1 GLU 24 HA 0.07 0.19 0.94 -0.75 4.29 4.74 3hudA1 GLU 24 HB2 0.04 -0.01 -0.07 -0.04 2.09 2.01 3hudA1 GLU 24 HB3 0.10 0.02 0.15 -0.04 1.99 2.21 3hudA1 GLU 24 HG2 0.13 0.07 -0.12 -0.04 2.34 2.37 3hudA1 GLU 24 HG3 0.10 -0.06 -0.56 -0.04 2.34 1.77 3hudA1 ASP 25 H 0.08 0.11 0.17 -0.55 8.40 8.21 3hudA1 ASP 25 HA 0.08 0.22 0.76 -0.75 4.63 4.94 3hudA1 ASP 25 HB2 0.06 -0.07 0.14 -0.04 2.71 2.80 3hudA1 ASP 25 HB3 0.06 0.08 -0.03 -0.04 2.70 2.77 3hudA1 VAL 26 H 0.07 0.61 0.37 -0.55 8.24 8.75 3hudA1 VAL 26 HA 0.06 0.19 0.87 -0.75 4.13 4.50 3hudA1 VAL 26 HB 0.10 0.01 0.04 -0.04 2.12 2.23 3hudA1 VAL 26 HG13 -0.01 -0.03 -0.39 -0.04 0.97 0.50 3hudA1 VAL 26 HG23 0.09 -0.01 -0.30 -0.04 0.95 0.68 3hudA1 GLU 27 H 0.08 0.58 0.29 -0.55 8.60 9.00 3hudA1 GLU 27 HA 0.02 0.20 1.06 -0.75 4.29 4.83 3hudA1 GLU 27 HB2 0.03 -0.00 0.15 -0.04 2.09 2.23 3hudA1 GLU 27 HB3 0.01 0.00 -0.05 -0.04 1.99 1.92 3hudA1 GLU 27 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 3hudA1 GLU 27 HG3 0.02 0.06 -0.05 -0.04 2.34 2.33 3hudA1 VAL 28 H -0.00 0.49 0.17 -0.55 8.24 8.34 3hudA1 VAL 28 HA -0.09 0.25 0.82 -0.75 4.13 4.35 3hudA1 VAL 28 HB -0.05 -0.03 0.05 -0.04 2.12 2.05 3hudA1 VAL 28 HG13 -0.11 0.00 -0.23 -0.04 0.97 0.59 3hudA1 VAL 28 HG23 0.22 -0.02 -0.20 -0.04 0.95 0.91 3hudA1 ALA 29 H -0.13 0.49 0.25 -0.55 8.40 8.47 3hudA1 ALA 29 HA -0.07 0.09 0.66 -0.75 4.34 4.27 3hudA1 ALA 29 HB3 -0.06 0.00 0.04 -0.04 1.41 1.35 3hudA1 PRO 30 HA -0.06 0.05 0.35 -0.51 4.44 4.27 3hudA1 PRO 30 HB2 -0.04 -0.05 -0.05 -0.04 2.28 2.09 3hudA1 PRO 30 HB3 -0.04 0.04 -0.09 -0.04 2.02 1.89 3hudA1 PRO 30 HG2 -0.04 0.11 -0.24 -0.04 2.03 1.82 3hudA1 PRO 30 HG3 -0.05 0.13 -0.26 -0.04 2.03 1.81 3hudA1 PRO 30 HD2 -0.05 0.03 0.08 -0.04 3.68 3.70 3hudA1 PRO 30 HD3 -0.07 0.18 0.05 -0.04 3.65 3.77 3hudA1 PRO 31 HA -0.04 -0.02 0.35 -0.51 4.44 4.22 3hudA1 PRO 31 HB2 -0.03 0.06 -0.31 -0.04 2.28 1.97 3hudA1 PRO 31 HB3 -0.02 -0.07 -0.23 -0.04 2.02 1.66 3hudA1 PRO 31 HG2 -0.03 0.05 -0.06 -0.04 2.03 1.95 3hudA1 PRO 31 HG3 -0.02 -0.04 -0.14 -0.04 2.03 1.79 3hudA1 PRO 31 HD2 -0.05 0.08 0.11 -0.04 3.68 3.78 3hudA1 PRO 31 HD3 -0.04 0.13 -0.02 -0.04 3.65 3.68 3hudA1 LYS 32 H -0.03 0.06 0.07 -0.55 8.42 7.96 3hudA1 LYS 32 HA -0.05 0.14 0.53 -0.75 4.32 4.18 3hudA1 LYS 32 HB2 -0.03 -0.04 0.02 -0.04 1.87 1.78 3hudA1 LYS 32 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.79 3hudA1 LYS 32 HG2 -0.04 0.10 -0.05 -0.04 1.46 1.43 3hudA1 LYS 32 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.38 3hudA1 LYS 32 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 3hudA1 LYS 32 HD3 -0.03 -0.04 0.05 -0.04 1.68 1.61 3hudA1 LYS 32 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.93 3hudA1 LYS 32 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 3hudA1 ALA 33 H -0.09 0.12 0.13 -0.55 8.40 8.02 3hudA1 ALA 33 HA -0.19 -0.12 0.46 -0.75 4.34 3.74 3hudA1 ALA 33 HB3 -0.40 0.03 0.09 -0.04 1.41 1.09 3hudA1 TYR 34 H -0.19 0.43 0.05 -0.55 8.29 8.02 3hudA1 TYR 34 HA -0.01 0.04 0.26 -0.75 4.56 4.10 3hudA1 TYR 34 HB2 -0.02 0.14 0.03 -0.04 3.06 3.18 3hudA1 TYR 34 HB3 -0.01 -0.11 0.22 -0.04 2.98 3.03 3hudA1 TYR 34 HD2 -0.01 0.05 -0.11 -0.04 7.15 7.04 3hudA1 TYR 34 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.82 3hudA1 GLU 35 H 0.02 0.29 -0.10 -0.55 8.60 8.26 3hudA1 GLU 35 HA 0.03 -0.04 0.90 -0.75 4.29 4.43 3hudA1 GLU 35 HB2 -0.01 0.04 -0.17 -0.04 2.09 1.91 3hudA1 GLU 35 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 3hudA1 GLU 35 HG2 0.02 -0.04 -0.26 -0.04 2.34 2.02 3hudA1 GLU 35 HG3 0.01 0.18 -0.47 -0.04 2.34 2.02 3hudA1 VAL 36 H 0.01 0.54 0.26 -0.55 8.24 8.51 3hudA1 VAL 36 HA 0.01 0.13 0.74 -0.75 4.13 4.25 3hudA1 VAL 36 HB 0.02 0.03 -0.32 -0.04 2.12 1.80 3hudA1 VAL 36 HG13 0.02 -0.02 -0.29 -0.04 0.97 0.64 3hudA1 VAL 36 HG23 0.02 0.04 -0.20 -0.04 0.95 0.76 3hudA1 ARG 37 H 0.01 0.37 0.24 -0.55 8.46 8.53 3hudA1 ARG 37 HA 0.03 0.42 1.11 -0.75 4.34 5.15 3hudA1 ARG 37 HB2 -0.01 0.03 -0.03 -0.04 1.90 1.85 3hudA1 ARG 37 HB3 0.01 -0.11 0.14 -0.04 1.80 1.80 3hudA1 ARG 37 HG2 0.12 -0.06 -0.19 -0.04 1.67 1.49 3hudA1 ARG 37 HG3 0.10 0.04 -0.03 -0.04 1.67 1.73 3hudA1 ARG 37 HD2 -0.23 -0.01 -0.13 -0.04 3.22 2.80 3hudA1 ARG 37 HD3 -0.08 0.06 -0.23 -0.04 3.22 2.93 3hudA1 ILE 38 H 0.06 0.62 0.29 -0.55 8.25 8.67 3hudA1 ILE 38 HA 0.02 0.13 0.65 -0.75 4.18 4.22 3hudA1 ILE 38 HB 0.01 0.05 -0.11 -0.04 1.89 1.80 3hudA1 ILE 38 HG12 0.01 0.01 -0.36 -0.04 1.49 1.10 3hudA1 ILE 38 HG13 0.02 -0.08 -0.72 -0.04 1.21 0.39 3hudA1 ILE 38 HG23 -0.04 -0.02 -0.41 -0.04 0.93 0.43 3hudA1 ILE 38 HD13 0.02 0.00 -0.30 -0.04 0.88 0.56 3hudA1 LYS 39 H -0.05 0.55 0.23 -0.55 8.42 8.59 3hudA1 LYS 39 HA -0.47 0.20 0.82 -0.75 4.32 4.12 3hudA1 LYS 39 HB2 -0.10 -0.02 0.06 -0.04 1.87 1.77 3hudA1 LYS 39 HB3 -0.10 -0.02 0.20 -0.04 1.79 1.83 3hudA1 LYS 39 HG2 -0.24 0.11 -0.07 -0.04 1.46 1.21 3hudA1 LYS 39 HG3 -0.68 0.13 0.18 -0.04 1.46 1.05 3hudA1 LYS 39 HD2 -0.11 -0.01 0.05 -0.04 1.69 1.57 3hudA1 LYS 39 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.58 3hudA1 LYS 39 HE2 -0.11 0.02 0.05 -0.04 2.99 2.91 3hudA1 LYS 39 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 3hudA1 MET 40 H -0.47 0.25 -0.04 -0.55 8.47 7.67 3hudA1 MET 40 HA -0.16 0.11 0.56 -0.75 4.52 4.27 3hudA1 MET 40 HB2 -0.81 0.13 -0.05 -0.04 2.15 1.38 3hudA1 MET 40 HB3 -0.93 -0.08 -0.21 -0.04 2.03 0.76 3hudA1 MET 40 HG2 -0.37 0.07 -0.14 -0.04 2.63 2.15 3hudA1 MET 40 HG3 -0.11 -0.02 -0.08 -0.04 2.56 2.32 3hudA1 MET 40 HE3 -0.06 -0.01 -0.39 -0.04 2.10 1.59 3hudA1 VAL 41 H 0.02 0.53 0.44 -0.55 8.24 8.67 3hudA1 VAL 41 HA 0.09 0.14 0.82 -0.75 4.13 4.42 3hudA1 VAL 41 HB 0.04 0.00 0.03 -0.04 2.12 2.14 3hudA1 VAL 41 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 3hudA1 VAL 41 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 3hudA1 ALA 42 H 0.11 0.40 0.34 -0.55 8.40 8.71 3hudA1 ALA 42 HA 0.10 0.33 0.90 -0.75 4.34 4.91 3hudA1 ALA 42 HB3 0.03 0.02 -0.12 -0.04 1.41 1.30 3hudA1 VAL 43 H 0.06 0.58 0.34 -0.55 8.24 8.67 3hudA1 VAL 43 HA 0.06 0.19 1.03 -0.75 4.13 4.65 3hudA1 VAL 43 HB 0.25 -0.06 -0.01 -0.04 2.12 2.27 3hudA1 VAL 43 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 3hudA1 VAL 43 HG23 0.32 0.08 -0.09 -0.04 0.95 1.22 3hudA1 GLY 44 H -0.02 0.60 0.34 -0.55 8.43 8.81 3hudA1 GLY 44 HA2 -0.00 0.28 1.06 -0.51 4.01 4.84 3hudA1 GLY 44 HA3 -0.03 -0.03 0.28 -0.51 4.01 3.71 3hudA1 ILE 45 H -0.05 0.45 0.23 -0.55 8.25 8.33 3hudA1 ILE 45 HA 0.11 0.04 0.60 -0.75 4.18 4.17 3hudA1 ILE 45 HB -0.23 0.00 0.23 -0.04 1.89 1.85 3hudA1 ILE 45 HG12 -0.14 0.02 -0.04 -0.04 1.49 1.28 3hudA1 ILE 45 HG13 -0.05 0.01 -0.06 -0.04 1.21 1.06 3hudA1 ILE 45 HG23 -0.89 0.00 -0.17 -0.04 0.93 -0.17 3hudA1 ILE 45 HD13 -0.36 0.01 -0.06 -0.04 0.88 0.43 3hudA1 CYS 46 H 0.05 0.12 0.22 -0.55 8.50 8.34 3hudA1 CYS 46 HA -0.07 0.23 0.84 -0.75 4.58 4.82 3hudA1 CYS 46 HB2 -0.19 0.06 0.01 -0.04 2.97 2.81 3hudA1 CYS 46 HB3 -0.02 -0.07 0.13 -0.04 2.97 2.97 3hudA1 ARG 47 H -0.05 0.19 0.14 -0.55 8.46 8.18 3hudA1 ARG 47 HA -0.06 0.11 0.32 -0.75 4.34 3.95 3hudA1 ARG 47 HB2 -0.05 0.04 0.11 -0.04 1.90 1.97 3hudA1 ARG 47 HB3 -0.07 -0.03 0.09 -0.04 1.80 1.75 3hudA1 ARG 47 HG2 0.04 0.09 -0.00 -0.04 1.67 1.75 3hudA1 ARG 47 HG3 -0.40 0.03 -0.10 -0.04 1.67 1.15 3hudA1 ARG 47 HD2 0.14 0.09 -0.04 -0.04 3.22 3.38 3hudA1 ARG 47 HD3 -0.02 -0.07 0.00 -0.04 3.22 3.09 3hudA1 THR 48 H -0.02 0.01 -0.33 -0.55 8.28 7.39 3hudA1 THR 48 HA -0.14 0.21 0.39 -0.75 4.39 4.09 3hudA1 THR 48 HB 0.18 -0.09 0.02 -0.04 4.32 4.39 3hudA1 THR 48 HG23 0.08 0.04 -0.03 -0.04 1.22 1.27 3hudA1 ASP 49 H 0.19 0.30 -0.16 -0.55 8.40 8.18 3hudA1 ASP 49 HA 0.14 0.07 0.42 -0.75 4.63 4.51 3hudA1 ASP 49 HB2 0.48 0.16 0.13 -0.04 2.71 3.44 3hudA1 ASP 49 HB3 0.52 0.03 0.10 -0.04 2.70 3.30 3hudA1 ASP 50 H 0.11 0.22 -0.40 -0.55 8.40 7.79 3hudA1 ASP 50 HA 0.16 0.05 0.49 -0.75 4.63 4.57 3hudA1 ASP 50 HB2 0.32 -0.08 0.01 -0.04 2.71 2.92 3hudA1 ASP 50 HB3 0.03 0.17 0.06 -0.04 2.70 2.92 3hudA1 HIS 51 H 0.05 0.30 -0.66 -0.55 8.41 7.56 3hudA1 HIS 51 HA 0.06 0.20 0.83 -0.75 4.63 4.97 3hudA1 HIS 51 HB2 0.08 0.14 0.07 -0.04 3.26 3.51 3hudA1 HIS 51 HB3 0.05 -0.03 -0.11 -0.04 3.20 3.06 3hudA1 HIS 51 HD2 0.07 0.04 -0.13 -0.04 6.97 6.90 3hudA1 HIS 51 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.73 3hudA1 VAL 52 H 0.02 0.19 -0.16 -0.55 8.24 7.74 3hudA1 VAL 52 HA -0.02 0.27 0.67 -0.75 4.13 4.29 3hudA1 VAL 52 HB -0.23 0.02 0.17 -0.04 2.12 2.04 3hudA1 VAL 52 HG13 -0.18 0.02 -0.15 -0.04 0.97 0.63 3hudA1 VAL 52 HG23 -0.30 0.02 -0.08 -0.04 0.95 0.54 3hudA1 VAL 53 H -0.07 0.27 0.02 -0.55 8.24 7.91 3hudA1 VAL 53 HA -0.13 0.04 0.29 -0.75 4.13 3.58 3hudA1 VAL 53 HB -0.28 -0.02 0.13 -0.04 2.12 1.91 3hudA1 VAL 53 HG13 -0.13 -0.00 -0.00 -0.04 0.97 0.79 3hudA1 VAL 53 HG23 -0.34 0.01 0.10 -0.04 0.95 0.69 3hudA1 SER 54 H 0.03 0.07 -0.96 -0.55 8.46 7.05 3hudA1 SER 54 HA -0.01 0.17 0.93 -0.75 4.49 4.83 3hudA1 SER 54 HB2 0.10 0.05 0.05 -0.04 3.95 4.11 3hudA1 SER 54 HB3 0.04 -0.01 0.14 -0.04 3.93 4.07 3hudA1 GLY 55 H -0.00 0.50 -0.01 -0.55 8.43 8.38 3hudA1 GLY 55 HA2 -0.01 0.07 0.37 -0.51 4.01 3.94 3hudA1 GLY 55 HA3 -0.01 0.08 0.56 -0.51 4.01 4.13 3hudA1 ASN 56 H 0.03 0.20 -0.05 -0.55 8.53 8.17 3hudA1 ASN 56 HA -0.03 0.06 0.59 -0.75 4.76 4.63 3hudA1 ASN 56 HB2 -0.12 -0.02 0.06 -0.04 2.88 2.76 3hudA1 ASN 56 HB3 -0.18 -0.04 0.11 -0.04 2.79 2.64 3hudA1 ASN 56 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 3hudA1 ASN 56 HD22 -0.07 -0.05 0.04 -0.04 7.74 7.62 3hudA1 LEU 57 H 0.04 0.45 0.01 -0.55 8.37 8.32 3hudA1 LEU 57 HA 0.04 0.16 0.78 -0.75 4.35 4.58 3hudA1 LEU 57 HB2 0.14 -0.13 -0.34 -0.04 1.64 1.27 3hudA1 LEU 57 HB3 0.08 -0.05 -0.23 -0.04 1.64 1.39 3hudA1 LEU 57 HG 0.13 0.07 -0.02 -0.04 1.64 1.78 3hudA1 LEU 57 HD13 0.28 -0.03 -0.05 -0.04 0.93 1.09 3hudA1 LEU 57 HD23 0.14 -0.00 0.01 -0.04 0.89 0.99 3hudA1 VAL 58 H 0.04 0.23 0.11 -0.55 8.24 8.07 3hudA1 VAL 58 HA 0.00 0.12 0.72 -0.75 4.13 4.22 3hudA1 VAL 58 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 3hudA1 VAL 58 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 3hudA1 VAL 58 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 3hudA1 THR 59 H -0.01 0.35 0.11 -0.55 8.28 8.19 3hudA1 THR 59 HA 0.01 0.13 0.40 -0.75 4.39 4.19 3hudA1 THR 59 HB -0.01 -0.10 -0.22 -0.04 4.32 3.95 3hudA1 THR 59 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.98 3hudA1 PRO 60 HA -0.12 0.00 0.53 -0.51 4.44 4.35 3hudA1 PRO 60 HB2 -1.22 0.12 -0.07 -0.04 2.28 1.07 3hudA1 PRO 60 HB3 -0.22 0.03 0.06 -0.04 2.02 1.85 3hudA1 PRO 60 HG2 -0.37 -0.07 -0.03 -0.04 2.03 1.51 3hudA1 PRO 60 HG3 -0.19 0.21 -0.29 -0.04 2.03 1.73 3hudA1 PRO 60 HD2 -0.03 -0.01 0.06 -0.04 3.68 3.65 3hudA1 PRO 60 HD3 -0.07 0.23 -0.04 -0.04 3.65 3.73 3hudA1 LEU 61 H -0.01 0.10 0.18 -0.55 8.37 8.09 3hudA1 LEU 61 HA 0.04 0.15 0.57 -0.75 4.35 4.36 3hudA1 LEU 61 HB2 0.07 -0.00 0.08 -0.04 1.64 1.75 3hudA1 LEU 61 HB3 0.08 0.03 0.06 -0.04 1.64 1.77 3hudA1 LEU 61 HG -0.01 0.09 -0.17 -0.04 1.64 1.51 3hudA1 LEU 61 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 3hudA1 LEU 61 HD23 -0.03 0.04 -0.33 -0.04 0.89 0.52 3hudA1 PRO 62 HA 0.09 0.15 0.49 -0.51 4.44 4.66 3hudA1 PRO 62 HB2 -0.35 -0.02 0.03 -0.04 2.28 1.90 3hudA1 PRO 62 HB3 0.36 -0.02 0.19 -0.04 2.02 2.50 3hudA1 PRO 62 HG2 0.02 -0.02 0.08 -0.04 2.03 2.06 3hudA1 PRO 62 HG3 0.27 -0.00 0.06 -0.04 2.03 2.32 3hudA1 PRO 62 HD2 0.21 0.16 0.54 -0.04 3.68 4.56 3hudA1 PRO 62 HD3 0.28 0.03 0.14 -0.04 3.65 4.06 3hudA1 VAL 63 H -0.08 0.74 0.37 -0.55 8.24 8.72 3hudA1 VAL 63 HA 0.04 0.19 0.68 -0.75 4.13 4.29 3hudA1 VAL 63 HB 0.00 0.32 -0.36 -0.04 2.12 2.05 3hudA1 VAL 63 HG13 -0.09 -0.04 -0.18 -0.04 0.97 0.62 3hudA1 VAL 63 HG23 0.07 -0.03 -0.23 -0.04 0.95 0.71 3hudA1 ILE 64 H -0.06 0.54 0.14 -0.55 8.25 8.32 3hudA1 ILE 64 HA -0.01 0.09 0.82 -0.75 4.18 4.33 3hudA1 ILE 64 HB -0.26 0.02 0.07 -0.04 1.89 1.68 3hudA1 ILE 64 HG12 -0.35 -0.06 -0.20 -0.04 1.49 0.83 3hudA1 ILE 64 HG13 -0.50 0.18 0.11 -0.04 1.21 0.97 3hudA1 ILE 64 HG23 -0.15 0.02 -0.09 -0.04 0.93 0.67 3hudA1 ILE 64 HD13 -1.17 -0.00 -0.13 -0.04 0.88 -0.46 3hudA1 LEU 65 H 0.18 0.17 0.04 -0.55 8.37 8.21 3hudA1 LEU 65 HA 0.24 0.11 0.71 -0.75 4.35 4.66 3hudA1 LEU 65 HB2 0.41 0.04 0.08 -0.04 1.64 2.13 3hudA1 LEU 65 HB3 0.05 -0.16 0.19 -0.04 1.64 1.68 3hudA1 LEU 65 HG -0.07 0.02 -0.13 -0.04 1.64 1.42 3hudA1 LEU 65 HD13 0.08 0.03 0.05 -0.04 0.93 1.05 3hudA1 LEU 65 HD23 -1.04 0.01 -0.04 -0.04 0.89 -0.22 3hudA1 GLY 66 H 0.12 0.06 0.07 -0.55 8.43 8.13 3hudA1 GLY 66 HA2 -0.80 -0.01 0.36 -0.51 4.01 3.05 3hudA1 GLY 66 HA3 -1.06 0.18 0.58 -0.51 4.01 3.20 3hudA1 HIS 67 H -0.14 -0.03 0.15 -0.55 8.41 7.85 3hudA1 HIS 67 HA -0.09 0.14 0.33 -0.75 4.63 4.25 3hudA1 HIS 67 HB2 -0.08 0.09 0.08 -0.04 3.26 3.31 3hudA1 HIS 67 HB3 -0.14 0.15 -0.06 -0.04 3.20 3.11 3hudA1 HIS 67 HD2 -0.96 0.09 -0.03 -0.04 6.97 6.03 3hudA1 HIS 67 HE1 -0.06 -0.18 -0.04 -0.04 7.75 7.42 3hudA1 GLU 68 H -0.22 -0.01 0.15 -0.55 8.60 7.98 3hudA1 GLU 68 HA -0.07 0.17 0.69 -0.75 4.29 4.32 3hudA1 GLU 68 HB2 -0.38 -0.06 0.06 -0.04 2.09 1.67 3hudA1 GLU 68 HB3 -0.15 -0.05 0.28 -0.04 1.99 2.03 3hudA1 GLU 68 HG2 -0.06 0.15 -0.15 -0.04 2.34 2.24 3hudA1 GLU 68 HG3 -0.09 -0.11 0.00 -0.04 2.34 2.11 3hudA1 ALA 69 H 0.00 0.44 0.16 -0.55 8.40 8.45 3hudA1 ALA 69 HA -0.00 0.06 0.59 -0.75 4.34 4.23 3hudA1 ALA 69 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 3hudA1 ALA 70 H 0.02 0.60 0.42 -0.55 8.40 8.90 3hudA1 ALA 70 HA -0.00 0.28 1.00 -0.75 4.34 4.87 3hudA1 ALA 70 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 3hudA1 GLY 71 H -0.01 0.77 0.38 -0.55 8.43 9.03 3hudA1 GLY 71 HA2 -0.03 0.00 0.67 -0.51 4.01 4.14 3hudA1 GLY 71 HA3 -0.05 0.12 0.30 -0.51 4.01 3.87 3hudA1 ILE 72 H -0.05 0.62 0.32 -0.55 8.25 8.60 3hudA1 ILE 72 HA -0.01 0.36 0.87 -0.75 4.18 4.65 3hudA1 ILE 72 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 3hudA1 ILE 72 HG12 -0.00 0.15 -0.10 -0.04 1.49 1.49 3hudA1 ILE 72 HG13 -0.01 -0.16 -0.52 -0.04 1.21 0.48 3hudA1 ILE 72 HG23 -0.00 0.04 -0.13 -0.04 0.93 0.79 3hudA1 ILE 72 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 3hudA1 VAL 73 H 0.00 0.67 0.10 -0.55 8.24 8.46 3hudA1 VAL 73 HA 0.02 0.06 0.52 -0.75 4.13 3.97 3hudA1 VAL 73 HB 0.01 0.02 0.04 -0.04 2.12 2.15 3hudA1 VAL 73 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.53 3hudA1 VAL 73 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 3hudA1 GLU 74 H 0.04 0.53 0.38 -0.55 8.60 9.00 3hudA1 GLU 74 HA 0.04 0.10 0.85 -0.75 4.29 4.52 3hudA1 GLU 74 HB2 0.13 0.03 -0.02 -0.04 2.09 2.19 3hudA1 GLU 74 HB3 0.10 0.07 0.03 -0.04 1.99 2.15 3hudA1 GLU 74 HG2 0.07 -0.04 0.09 -0.04 2.34 2.42 3hudA1 GLU 74 HG3 0.21 0.02 -0.02 -0.04 2.34 2.51 3hudA1 SER 75 H 0.02 0.33 0.26 -0.55 8.46 8.53 3hudA1 SER 75 HA 0.00 0.14 0.68 -0.75 4.49 4.56 3hudA1 SER 75 HB2 -0.01 0.09 0.01 -0.04 3.95 4.00 3hudA1 SER 75 HB3 -0.01 0.06 -0.05 -0.04 3.93 3.88 3hudA1 VAL 76 H -0.01 0.24 0.18 -0.55 8.24 8.09 3hudA1 VAL 76 HA 0.00 0.15 1.04 -0.75 4.13 4.57 3hudA1 VAL 76 HB 0.00 0.10 0.09 -0.04 2.12 2.28 3hudA1 VAL 76 HG13 0.01 0.02 -0.26 -0.04 0.97 0.70 3hudA1 VAL 76 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.97 3hudA1 GLY 77 H -0.01 0.47 0.24 -0.55 8.43 8.59 3hudA1 GLY 77 HA2 -0.05 0.17 0.51 -0.51 4.01 4.12 3hudA1 GLY 77 HA3 -0.05 0.26 0.25 -0.51 4.01 3.95 3hudA1 GLU 78 H -0.12 0.12 0.06 -0.55 8.60 8.12 3hudA1 GLU 78 HA -0.08 0.10 0.35 -0.75 4.29 3.90 3hudA1 GLU 78 HB2 -0.25 -0.07 0.11 -0.04 2.09 1.84 3hudA1 GLU 78 HB3 -0.14 0.04 0.07 -0.04 1.99 1.91 3hudA1 GLU 78 HG2 -0.08 0.04 0.06 -0.04 2.34 2.31 3hudA1 GLU 78 HG3 -0.08 0.04 0.09 -0.04 2.34 2.34 3hudA1 GLY 79 H -0.05 0.16 0.18 -0.55 8.43 8.18 3hudA1 GLY 79 HA2 0.03 0.05 0.29 -0.51 4.01 3.88 3hudA1 GLY 79 HA3 0.04 0.02 0.29 -0.51 4.01 3.85 3hudA1 VAL 80 H 0.01 0.37 -0.27 -0.55 8.24 7.80 3hudA1 VAL 80 HA 0.12 -0.01 0.71 -0.75 4.13 4.20 3hudA1 VAL 80 HB 0.02 0.10 0.15 -0.04 2.12 2.35 3hudA1 VAL 80 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 3hudA1 VAL 80 HG23 0.04 0.00 -0.01 -0.04 0.95 0.94 3hudA1 THR 81 H 0.05 0.06 0.16 -0.55 8.28 8.01 3hudA1 THR 81 HA 0.02 0.31 1.11 -0.75 4.39 5.08 3hudA1 THR 81 HB 0.02 0.02 -0.04 -0.04 4.32 4.28 3hudA1 THR 81 HG23 0.04 0.03 -0.14 -0.04 1.22 1.10 3hudA1 THR 82 H 0.02 -0.02 0.12 -0.55 8.28 7.85 3hudA1 THR 82 HA 0.01 0.09 0.44 -0.75 4.39 4.17 3hudA1 THR 82 HB 0.00 0.04 0.00 -0.04 4.32 4.32 3hudA1 THR 82 HG23 -0.00 0.00 0.07 -0.04 1.22 1.25 3hudA1 VAL 83 H 0.01 0.16 -0.26 -0.55 8.24 7.60 3hudA1 VAL 83 HA 0.01 0.15 0.66 -0.75 4.13 4.18 3hudA1 VAL 83 HB 0.01 0.02 -0.05 -0.04 2.12 2.06 3hudA1 VAL 83 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.62 3hudA1 VAL 83 HG23 0.01 -0.02 -0.29 -0.04 0.95 0.61 3hudA1 LYS 84 H 0.01 0.28 0.15 -0.55 8.42 8.30 3hudA1 LYS 84 HA 0.01 0.15 0.63 -0.75 4.32 4.35 3hudA1 LYS 84 HB2 0.00 -0.03 -0.03 -0.04 1.87 1.78 3hudA1 LYS 84 HB3 0.00 0.05 0.09 -0.04 1.79 1.89 3hudA1 LYS 84 HG2 0.01 -0.02 -0.50 -0.04 1.46 0.90 3hudA1 LYS 84 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 3hudA1 LYS 84 HD2 0.00 -0.07 0.05 -0.04 1.69 1.63 3hudA1 LYS 84 HD3 0.01 0.13 0.20 -0.04 1.68 1.98 3hudA1 LYS 84 HE2 0.01 0.16 0.00 -0.04 2.99 3.12 3hudA1 LYS 84 HE3 0.01 -0.10 0.01 -0.04 2.99 2.87 3hudA1 PRO 85 HA 0.01 0.06 0.16 -0.51 4.44 4.16 3hudA1 PRO 85 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 3hudA1 PRO 85 HB3 0.01 0.15 0.01 -0.04 2.02 2.14 3hudA1 PRO 85 HG2 0.00 0.06 0.04 -0.04 2.03 2.10 3hudA1 PRO 85 HG3 0.00 -0.05 -0.19 -0.04 2.03 1.76 3hudA1 PRO 85 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 3hudA1 PRO 85 HD3 0.00 0.11 0.08 -0.04 3.65 3.80 3hudA1 GLY 86 H 0.01 0.61 0.22 -0.55 8.43 8.73 3hudA1 GLY 86 HA2 0.01 -0.01 0.43 -0.51 4.01 3.93 3hudA1 GLY 86 HA3 0.01 0.07 0.51 -0.51 4.01 4.08 3hudA1 ASP 87 H 0.00 0.45 -0.51 -0.55 8.40 7.79 3hudA1 ASP 87 HA 0.00 0.04 0.42 -0.75 4.63 4.34 3hudA1 ASP 87 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 3hudA1 ASP 87 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 3hudA1 LYS 88 H 0.00 0.14 0.24 -0.55 8.42 8.25 3hudA1 LYS 88 HA -0.00 0.25 0.92 -0.75 4.32 4.74 3hudA1 LYS 88 HB2 0.00 -0.02 0.10 -0.04 1.87 1.92 3hudA1 LYS 88 HB3 0.00 -0.04 -0.06 -0.04 1.79 1.66 3hudA1 LYS 88 HG2 0.00 0.09 0.02 -0.04 1.46 1.53 3hudA1 LYS 88 HG3 0.00 0.05 -0.07 -0.04 1.46 1.40 3hudA1 LYS 88 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 3hudA1 LYS 88 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.51 3hudA1 LYS 88 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 3hudA1 LYS 88 HE3 0.00 -0.07 0.03 -0.04 2.99 2.92 3hudA1 VAL 89 H -0.00 0.73 0.40 -0.55 8.24 8.83 3hudA1 VAL 89 HA 0.00 0.20 0.77 -0.75 4.13 4.35 3hudA1 VAL 89 HB 0.01 0.01 -0.19 -0.04 2.12 1.90 3hudA1 VAL 89 HG13 0.01 -0.02 -0.44 -0.04 0.97 0.47 3hudA1 VAL 89 HG23 0.00 -0.01 -0.34 -0.04 0.95 0.56 3hudA1 ILE 90 H 0.01 0.79 0.20 -0.55 8.25 8.70 3hudA1 ILE 90 HA 0.01 0.25 0.77 -0.75 4.18 4.47 3hudA1 ILE 90 HB 0.01 0.04 0.07 -0.04 1.89 1.97 3hudA1 ILE 90 HG12 0.00 0.08 -0.00 -0.04 1.49 1.54 3hudA1 ILE 90 HG13 0.00 -0.07 -0.28 -0.04 1.21 0.83 3hudA1 ILE 90 HG23 0.05 0.00 -0.15 -0.04 0.93 0.79 3hudA1 ILE 90 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.63 3hudA1 PRO 91 HA 0.04 0.11 0.83 -0.51 4.44 4.91 3hudA1 PRO 91 HB2 0.05 0.01 -0.09 -0.04 2.28 2.21 3hudA1 PRO 91 HB3 0.03 0.04 -0.06 -0.04 2.02 1.99 3hudA1 PRO 91 HG2 0.02 -0.04 -0.06 -0.04 2.03 1.91 3hudA1 PRO 91 HG3 0.00 0.02 -0.21 -0.04 2.03 1.80 3hudA1 PRO 91 HD2 0.01 0.26 0.01 -0.04 3.68 3.92 3hudA1 PRO 91 HD3 0.01 0.09 -0.30 -0.04 3.65 3.41 3hudA1 LEU 92 H 0.07 0.60 0.24 -0.55 8.37 8.72 3hudA1 LEU 92 HA 0.23 0.09 0.61 -0.75 4.35 4.53 3hudA1 LEU 92 HB2 0.08 -0.06 0.07 -0.04 1.64 1.69 3hudA1 LEU 92 HB3 0.20 0.04 0.06 -0.04 1.64 1.90 3hudA1 LEU 92 HG 0.04 0.02 -0.34 -0.04 1.64 1.32 3hudA1 LEU 92 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.68 3hudA1 LEU 92 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.65 3hudA1 PHE 93 H 0.11 0.22 0.22 -0.55 8.34 8.33 3hudA1 PHE 93 HA -0.06 0.14 0.35 -0.75 4.62 4.29 3hudA1 PHE 93 HB2 -0.14 -0.06 0.20 -0.04 3.15 3.11 3hudA1 PHE 93 HB3 0.02 0.04 0.14 -0.04 3.06 3.22 3hudA1 PHE 93 HD2 -0.23 0.15 0.12 -0.04 7.28 7.27 3hudA1 PHE 93 HE2 -0.24 -0.01 0.12 -0.04 7.38 7.21 3hudA1 PHE 93 HZ -0.17 -0.17 0.09 -0.04 7.32 7.02 3hudA1 THR 94 H 0.01 0.33 -0.64 -0.55 8.28 7.43 3hudA1 THR 94 HA -0.07 0.01 0.50 -0.75 4.39 4.08 3hudA1 THR 94 HB -0.00 -0.05 0.02 -0.04 4.32 4.25 3hudA1 THR 94 HG23 -0.02 0.02 0.08 -0.04 1.22 1.25 3hudA1 PRO 95 HA -0.00 0.21 0.79 -0.51 4.44 4.93 3hudA1 PRO 95 HB2 -0.03 -0.01 -0.08 -0.04 2.28 2.12 3hudA1 PRO 95 HB3 -0.01 0.06 -0.08 -0.04 2.02 1.94 3hudA1 PRO 95 HG2 -0.05 -0.15 -0.13 -0.04 2.03 1.65 3hudA1 PRO 95 HG3 -0.05 0.13 -0.16 -0.04 2.03 1.92 3hudA1 PRO 95 HD2 -0.08 0.06 0.20 -0.04 3.68 3.81 3hudA1 PRO 95 HD3 -0.05 0.21 0.07 -0.04 3.65 3.84 3hudA1 GLN 96 H -0.02 0.59 0.13 -0.55 8.47 8.62 3hudA1 GLN 96 HA -0.03 0.15 0.88 -0.75 4.36 4.61 3hudA1 GLN 96 HB2 -0.04 -0.10 -0.02 -0.04 2.15 1.95 3hudA1 GLN 96 HB3 -0.03 0.06 0.23 -0.04 2.02 2.24 3hudA1 GLN 96 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.32 3hudA1 GLN 96 HG3 -0.02 0.08 0.09 -0.04 2.39 2.50 3hudA1 GLN 96 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 3hudA1 GLN 96 HE22 -0.02 0.07 0.01 -0.04 7.69 7.72 3hudA1 CYS 97 H -0.04 0.12 -0.14 -0.55 8.50 7.90 3hudA1 CYS 97 HA -0.04 0.08 0.35 -0.75 4.58 4.21 3hudA1 CYS 97 HB2 -0.04 0.10 0.06 -0.04 2.97 3.05 3hudA1 CYS 97 HB3 -0.04 -0.01 0.03 -0.04 2.97 2.91 3hudA1 GLY 98 H -0.03 0.01 -0.47 -0.55 8.43 7.40 3hudA1 GLY 98 HA2 -0.02 0.09 0.26 -0.51 4.01 3.82 3hudA1 GLY 98 HA3 -0.03 0.19 0.52 -0.51 4.01 4.18 3hudA1 LYS 99 H -0.03 0.04 -0.50 -0.55 8.42 7.37 3hudA1 LYS 99 HA -0.02 0.35 0.96 -0.75 4.32 4.86 3hudA1 LYS 99 HB2 -0.03 -0.05 -0.01 -0.04 1.87 1.74 3hudA1 LYS 99 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 3hudA1 LYS 99 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.37 3hudA1 LYS 99 HG3 -0.03 0.07 -0.18 -0.04 1.46 1.27 3hudA1 LYS 99 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.60 3hudA1 LYS 99 HD3 -0.05 0.13 0.02 -0.04 1.68 1.74 3hudA1 LYS 99 HE2 -0.05 -0.07 -0.02 -0.04 2.99 2.81 3hudA1 LYS 99 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 3hudA1 CYS 100 H -0.02 -0.09 -0.09 -0.55 8.50 7.75 3hudA1 CYS 100 HA -0.01 0.25 0.60 -0.75 4.58 4.66 3hudA1 CYS 100 HB2 -0.01 0.07 0.12 -0.04 2.97 3.11 3hudA1 CYS 100 HB3 -0.02 0.04 0.06 -0.04 2.97 3.00 3hudA1 ARG 101 H -0.00 0.17 0.14 -0.55 8.46 8.22 3hudA1 ARG 101 HA 0.00 0.14 0.32 -0.75 4.34 4.04 3hudA1 ARG 101 HB2 0.00 0.03 0.15 -0.04 1.90 2.05 3hudA1 ARG 101 HB3 0.01 -0.09 0.12 -0.04 1.80 1.80 3hudA1 ARG 101 HG2 0.01 0.03 -0.17 -0.04 1.67 1.50 3hudA1 ARG 101 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 3hudA1 ARG 101 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 3hudA1 ARG 101 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 3hudA1 VAL 102 H 0.01 0.02 -0.12 -0.55 8.24 7.60 3hudA1 VAL 102 HA 0.02 0.11 0.29 -0.75 4.13 3.80 3hudA1 VAL 102 HB 0.02 -0.23 -0.06 -0.04 2.12 1.80 3hudA1 VAL 102 HG13 0.06 0.06 -0.61 -0.04 0.97 0.44 3hudA1 VAL 102 HG23 0.06 0.05 0.03 -0.04 0.95 1.05 3hudA1 CYS 103 H -0.00 -0.13 -0.32 -0.55 8.50 7.50 3hudA1 CYS 103 HA -0.00 0.12 0.29 -0.75 4.58 4.23 3hudA1 CYS 103 HB2 -0.01 0.00 -0.07 -0.04 2.97 2.85 3hudA1 CYS 103 HB3 -0.01 0.14 -0.27 -0.04 2.97 2.79 3hudA1 LYS 104 H -0.00 0.40 -0.29 -0.55 8.42 7.97 3hudA1 LYS 104 HA -0.00 0.05 0.41 -0.75 4.32 4.02 3hudA1 LYS 104 HB2 -0.00 0.05 0.02 -0.04 1.87 1.90 3hudA1 LYS 104 HB3 -0.00 -0.05 -0.04 -0.04 1.79 1.66 3hudA1 LYS 104 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.39 3hudA1 LYS 104 HG3 -0.01 -0.03 -0.21 -0.04 1.46 1.17 3hudA1 LYS 104 HD2 -0.01 -0.04 -0.25 -0.04 1.69 1.36 3hudA1 LYS 104 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.53 3hudA1 LYS 104 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3hudA1 LYS 104 HE3 -0.01 0.07 -0.03 -0.04 2.99 2.98 3hudA1 ASN 105 H 0.00 0.30 -0.35 -0.55 8.53 7.93 3hudA1 ASN 105 HA 0.00 0.04 0.44 -0.75 4.76 4.49 3hudA1 ASN 105 HB2 0.01 -0.01 0.08 -0.04 2.88 2.91 3hudA1 ASN 105 HB3 0.01 0.10 0.11 -0.04 2.79 2.96 3hudA1 ASN 105 HD21 0.00 0.02 -0.04 -0.04 7.03 6.96 3hudA1 ASN 105 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 3hudA1 PRO 106 HA 0.01 0.09 0.45 -0.51 4.44 4.48 3hudA1 PRO 106 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 3hudA1 PRO 106 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 3hudA1 PRO 106 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 3hudA1 PRO 106 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 3hudA1 PRO 106 HD2 0.00 0.01 0.29 -0.04 3.68 3.94 3hudA1 PRO 106 HD3 0.00 0.24 0.28 -0.04 3.65 4.13 3hudA1 GLU 107 H 0.00 0.01 -0.41 -0.55 8.60 7.66 3hudA1 GLU 107 HA -0.00 0.20 0.64 -0.75 4.29 4.37 3hudA1 GLU 107 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.04 3hudA1 GLU 107 HB3 -0.01 0.01 0.16 -0.04 1.99 2.12 3hudA1 GLU 107 HG2 -0.01 0.09 -0.01 -0.04 2.34 2.37 3hudA1 GLU 107 HG3 -0.00 -0.07 -0.23 -0.04 2.34 2.00 3hudA1 SER 108 H 0.01 0.57 -0.15 -0.55 8.46 8.34 3hudA1 SER 108 HA 0.01 0.13 0.90 -0.75 4.49 4.77 3hudA1 SER 108 HB2 0.02 0.40 0.08 -0.04 3.95 4.40 3hudA1 SER 108 HB3 0.03 -0.20 0.01 -0.04 3.93 3.73 3hudA1 ASN 109 H 0.05 0.04 0.09 -0.55 8.53 8.17 3hudA1 ASN 109 HA 0.03 0.33 0.94 -0.75 4.76 5.30 3hudA1 ASN 109 HB2 0.02 -0.07 -0.01 -0.04 2.88 2.78 3hudA1 ASN 109 HB3 0.02 0.19 -0.42 -0.04 2.79 2.54 3hudA1 ASN 109 HD21 0.13 0.18 0.01 -0.04 7.03 7.30 3hudA1 ASN 109 HD22 0.04 0.33 -0.12 -0.04 7.74 7.95 3hudA1 TYR 110 H 0.16 0.09 0.00 -0.55 8.29 8.00 3hudA1 TYR 110 HA 0.00 0.10 0.50 -0.75 4.56 4.41 3hudA1 TYR 110 HB2 0.00 -0.01 0.12 -0.04 3.06 3.13 3hudA1 TYR 110 HB3 -0.00 0.02 0.19 -0.04 2.98 3.15 3hudA1 TYR 110 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 3hudA1 TYR 110 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 3hudA1 CYS 111 H -0.05 0.56 0.19 -0.55 8.50 8.66 3hudA1 CYS 111 HA -0.04 -0.08 0.44 -0.75 4.58 4.15 3hudA1 CYS 111 HB2 -0.04 0.12 0.13 -0.04 2.97 3.14 3hudA1 CYS 111 HB3 -0.07 0.20 0.16 -0.04 2.97 3.22 3hudA1 LEU 112 H -0.05 0.06 0.16 -0.55 8.37 7.99 3hudA1 LEU 112 HA -0.11 0.15 0.33 -0.75 4.35 3.97 3hudA1 LEU 112 HB2 -0.03 -0.09 0.18 -0.04 1.64 1.66 3hudA1 LEU 112 HB3 -0.03 0.10 0.26 -0.04 1.64 1.93 3hudA1 LEU 112 HG 0.00 0.08 0.09 -0.04 1.64 1.78 3hudA1 LEU 112 HD13 0.01 0.04 0.03 -0.04 0.93 0.97 3hudA1 LEU 112 HD23 0.00 -0.03 0.10 -0.04 0.89 0.92 3hudA1 LYS 113 H -0.11 0.39 -0.34 -0.55 8.42 7.80 3hudA1 LYS 113 HA -0.05 0.21 0.73 -0.75 4.32 4.45 3hudA1 LYS 113 HB2 -0.06 -0.02 -0.09 -0.04 1.87 1.66 3hudA1 LYS 113 HB3 -0.04 0.00 0.11 -0.04 1.79 1.82 3hudA1 LYS 113 HG2 -0.05 -0.18 -0.28 -0.04 1.46 0.91 3hudA1 LYS 113 HG3 -0.04 -0.03 -0.06 -0.04 1.46 1.29 3hudA1 LYS 113 HD2 -0.04 0.03 0.01 -0.04 1.69 1.66 3hudA1 LYS 113 HD3 -0.04 0.28 -0.13 -0.04 1.68 1.75 3hudA1 LYS 113 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3hudA1 LYS 113 HE3 -0.03 0.09 -0.02 -0.04 2.99 2.98 3hudA1 ASN 114 H -0.19 0.39 0.32 -0.55 8.53 8.49 3hudA1 ASN 114 HA -0.10 0.14 0.63 -0.75 4.76 4.67 3hudA1 ASN 114 HB2 -0.19 0.02 0.17 -0.04 2.88 2.84 3hudA1 ASN 114 HB3 -0.29 0.10 0.24 -0.04 2.79 2.79 3hudA1 ASN 114 HD21 -0.61 -0.03 -0.05 -0.04 7.03 6.30 3hudA1 ASN 114 HD22 -0.48 0.53 0.03 -0.04 7.74 7.78 3hudA1 ASP 115 H -0.07 0.26 0.10 -0.55 8.40 8.14 3hudA1 ASP 115 HA -0.03 0.23 0.66 -0.75 4.63 4.74 3hudA1 ASP 115 HB2 -0.03 0.09 -0.02 -0.04 2.71 2.70 3hudA1 ASP 115 HB3 -0.04 -0.05 0.14 -0.04 2.70 2.71 3hudA1 LEU 116 H -0.04 0.05 -0.38 -0.55 8.37 7.45 3hudA1 LEU 116 HA 0.03 0.22 0.71 -0.75 4.35 4.55 3hudA1 LEU 116 HB2 0.09 -0.01 0.02 -0.04 1.64 1.70 3hudA1 LEU 116 HB3 0.21 -0.07 0.03 -0.04 1.64 1.78 3hudA1 LEU 116 HG 0.14 0.07 -0.31 -0.04 1.64 1.50 3hudA1 LEU 116 HD13 0.07 0.01 0.02 -0.04 0.93 1.00 3hudA1 LEU 116 HD23 0.21 -0.01 -0.05 -0.04 0.89 1.00 3hudA1 GLY 117 H 0.12 -0.01 -0.05 -0.55 8.43 7.95 3hudA1 GLY 117 HA2 0.13 0.06 0.37 -0.51 4.01 4.06 3hudA1 GLY 117 HA3 0.15 0.00 0.26 -0.51 4.01 3.91 3hudA1 ASN 118 H 0.04 0.10 -0.25 -0.55 8.53 7.88 3hudA1 ASN 118 HA 0.03 0.27 0.75 -0.75 4.76 5.06 3hudA1 ASN 118 HB2 0.03 -0.08 0.04 -0.04 2.88 2.83 3hudA1 ASN 118 HB3 0.02 0.05 -0.02 -0.04 2.79 2.80 3hudA1 ASN 118 HD21 0.03 0.02 -0.16 -0.04 7.03 6.87 3hudA1 ASN 118 HD22 0.04 -0.14 -0.27 -0.04 7.74 7.33 3hudA1 PRO 119 HA 0.03 -0.12 0.55 -0.51 4.44 4.39 3hudA1 PRO 119 HB2 0.04 0.02 0.14 -0.04 2.28 2.44 3hudA1 PRO 119 HB3 0.07 -0.10 0.14 -0.04 2.02 2.09 3hudA1 PRO 119 HG2 0.08 0.15 0.16 -0.04 2.03 2.37 3hudA1 PRO 119 HG3 0.06 0.27 0.09 -0.04 2.03 2.41 3hudA1 PRO 119 HD2 0.04 0.10 0.12 -0.04 3.68 3.89 3hudA1 PRO 119 HD3 0.04 0.30 -0.31 -0.04 3.65 3.65 3hudA1 ARG 120 H 0.03 0.04 0.23 -0.55 8.46 8.20 3hudA1 ARG 120 HA 0.03 0.21 0.74 -0.75 4.34 4.57 3hudA1 ARG 120 HB2 0.02 -0.03 0.11 -0.04 1.90 1.96 3hudA1 ARG 120 HB3 0.04 -0.06 -0.11 -0.04 1.80 1.63 3hudA1 ARG 120 HG2 0.03 0.06 0.05 -0.04 1.67 1.77 3hudA1 ARG 120 HG3 0.02 0.03 -0.02 -0.04 1.67 1.66 3hudA1 ARG 120 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 3hudA1 ARG 120 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 3hudA1 GLY 121 H 0.07 -0.01 0.10 -0.55 8.43 8.05 3hudA1 GLY 121 HA2 0.17 0.14 0.34 -0.51 4.01 4.15 3hudA1 GLY 121 HA3 0.15 0.16 0.53 -0.51 4.01 4.35 3hudA1 THR 122 H 0.08 -0.06 -0.10 -0.55 8.28 7.65 3hudA1 THR 122 HA 0.03 0.17 0.62 -0.75 4.39 4.46 3hudA1 THR 122 HB -0.02 -0.03 -0.24 -0.04 4.32 3.99 3hudA1 THR 122 HG23 0.08 0.06 -0.35 -0.04 1.22 0.97 3hudA1 LEU 123 H -0.15 0.42 0.17 -0.55 8.37 8.27 3hudA1 LEU 123 HA -0.14 0.17 0.81 -0.75 4.35 4.44 3hudA1 LEU 123 HB2 -0.17 -0.03 0.04 -0.04 1.64 1.44 3hudA1 LEU 123 HB3 -0.11 -0.10 -0.00 -0.04 1.64 1.39 3hudA1 LEU 123 HG -0.86 0.06 -0.10 -0.04 1.64 0.70 3hudA1 LEU 123 HD13 -0.08 0.01 -0.18 -0.04 0.93 0.63 3hudA1 LEU 123 HD23 -0.11 0.04 0.08 -0.04 0.89 0.86 3hudA1 GLN 124 H -0.05 0.16 0.10 -0.55 8.47 8.14 3hudA1 GLN 124 HA -0.03 0.08 0.23 -0.75 4.36 3.89 3hudA1 GLN 124 HB2 -0.02 -0.06 0.12 -0.04 2.15 2.14 3hudA1 GLN 124 HB3 -0.02 0.07 -0.04 -0.04 2.02 1.99 3hudA1 GLN 124 HG2 -0.03 0.05 0.10 -0.04 2.40 2.48 3hudA1 GLN 124 HG3 -0.03 0.05 0.12 -0.04 2.39 2.49 3hudA1 GLN 124 HE21 -0.04 -0.05 0.01 -0.04 6.97 6.85 3hudA1 GLN 124 HE22 -0.03 0.06 0.01 -0.04 7.69 7.69 3hudA1 ASP 125 H -0.04 0.03 -0.48 -0.55 8.40 7.36 3hudA1 ASP 125 HA -0.00 0.11 0.43 -0.75 4.63 4.41 3hudA1 ASP 125 HB2 -0.00 0.04 0.09 -0.04 2.71 2.79 3hudA1 ASP 125 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 3hudA1 GLY 126 H -0.03 0.62 -0.07 -0.55 8.43 8.40 3hudA1 GLY 126 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 3hudA1 GLY 126 HA3 -0.01 0.17 0.79 -0.51 4.01 4.46 3hudA1 THR 127 H -0.04 0.03 -0.06 -0.55 8.28 7.66 3hudA1 THR 127 HA -0.01 0.33 1.19 -0.75 4.39 5.15 3hudA1 THR 127 HB -0.02 0.15 0.15 -0.04 4.32 4.56 3hudA1 THR 127 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 3hudA1 ARG 128 H 0.01 0.17 0.18 -0.55 8.46 8.26 3hudA1 ARG 128 HA 0.11 0.13 0.87 -0.75 4.34 4.70 3hudA1 ARG 128 HB2 0.05 0.00 0.09 -0.04 1.90 2.00 3hudA1 ARG 128 HB3 0.19 0.18 0.25 -0.04 1.80 2.37 3hudA1 ARG 128 HG2 0.10 -0.01 -0.17 -0.04 1.67 1.55 3hudA1 ARG 128 HG3 0.03 -0.06 -0.03 -0.04 1.67 1.57 3hudA1 ARG 128 HD2 0.00 0.00 0.07 -0.04 3.22 3.26 3hudA1 ARG 128 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.16 3hudA1 ARG 129 H 0.15 0.11 0.21 -0.55 8.46 8.38 3hudA1 ARG 129 HA -0.08 0.23 0.95 -0.75 4.34 4.68 3hudA1 ARG 129 HB2 -0.60 -0.02 -0.04 -0.04 1.90 1.20 3hudA1 ARG 129 HB3 -0.26 0.02 0.14 -0.04 1.80 1.65 3hudA1 ARG 129 HG2 -0.01 -0.08 -0.50 -0.04 1.67 1.04 3hudA1 ARG 129 HG3 -0.04 -0.01 -0.13 -0.04 1.67 1.44 3hudA1 ARG 129 HD2 -0.09 0.17 -0.13 -0.04 3.22 3.13 3hudA1 ARG 129 HD3 -0.07 0.10 -0.10 -0.04 3.22 3.11 3hudA1 PHE 130 H 0.06 0.14 0.24 -0.55 8.34 8.22 3hudA1 PHE 130 HA -0.03 0.32 0.94 -0.75 4.62 5.09 3hudA1 PHE 130 HB2 -0.09 0.02 0.02 -0.04 3.15 3.06 3hudA1 PHE 130 HB3 -0.07 0.01 -0.09 -0.04 3.06 2.86 3hudA1 PHE 130 HD2 -0.22 0.06 -0.17 -0.04 7.28 6.91 3hudA1 PHE 130 HE2 -0.68 0.04 -0.09 -0.04 7.38 6.61 3hudA1 PHE 130 HZ -0.19 0.08 0.03 -0.04 7.32 7.21 3hudA1 THR 131 H 0.13 0.36 0.21 -0.55 8.28 8.43 3hudA1 THR 131 HA 0.07 0.15 0.39 -0.75 4.39 4.24 3hudA1 THR 131 HB 0.04 0.05 0.00 -0.04 4.32 4.38 3hudA1 THR 131 HG23 0.05 -0.01 -0.23 -0.04 1.22 0.98 3hudA1 CYS 132 H 0.09 0.71 -0.11 -0.55 8.50 8.64 3hudA1 CYS 132 HA 0.07 0.20 0.83 -0.75 4.58 4.92 3hudA1 CYS 132 HB2 -0.03 -0.01 -0.05 -0.04 2.97 2.83 3hudA1 CYS 132 HB3 0.16 0.09 0.10 -0.04 2.97 3.28 3hudA1 ARG 133 H 0.22 0.18 0.04 -0.55 8.46 8.35 3hudA1 ARG 133 HA 0.09 0.12 0.42 -0.75 4.34 4.21 3hudA1 ARG 133 HB2 0.10 0.00 0.29 -0.04 1.90 2.25 3hudA1 ARG 133 HB3 0.07 0.04 0.13 -0.04 1.80 2.00 3hudA1 ARG 133 HG2 0.14 0.03 0.06 -0.04 1.67 1.86 3hudA1 ARG 133 HG3 0.27 -0.06 0.15 -0.04 1.67 1.98 3hudA1 ARG 133 HD2 0.05 0.01 0.07 -0.04 3.22 3.31 3hudA1 ARG 133 HD3 0.03 0.02 0.06 -0.04 3.22 3.29 3hudA1 GLY 134 H 0.07 0.47 -0.07 -0.55 8.43 8.35 3hudA1 GLY 134 HA2 0.05 0.02 0.24 -0.51 4.01 3.81 3hudA1 GLY 134 HA3 0.05 0.03 0.08 -0.51 4.01 3.66 3hudA1 LYS 135 H 0.13 0.28 -0.62 -0.55 8.42 7.67 3hudA1 LYS 135 HA 0.09 0.14 0.57 -0.75 4.32 4.36 3hudA1 LYS 135 HB2 0.29 -0.13 0.04 -0.04 1.87 2.04 3hudA1 LYS 135 HB3 0.19 0.09 0.07 -0.04 1.79 2.11 3hudA1 LYS 135 HG2 0.10 0.00 0.04 -0.04 1.46 1.56 3hudA1 LYS 135 HG3 0.15 0.29 0.17 -0.04 1.46 2.04 3hudA1 LYS 135 HD2 0.46 -0.07 0.03 -0.04 1.69 2.07 3hudA1 LYS 135 HD3 0.14 0.03 0.03 -0.04 1.68 1.84 3hudA1 LYS 135 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 3hudA1 LYS 135 HE3 0.02 0.00 0.08 -0.04 2.99 3.05 3hudA1 PRO 136 HA 0.05 0.11 0.71 -0.51 4.44 4.80 3hudA1 PRO 136 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 3hudA1 PRO 136 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 3hudA1 PRO 136 HG2 0.00 0.04 0.07 -0.04 2.03 2.09 3hudA1 PRO 136 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 3hudA1 PRO 136 HD2 0.06 0.05 0.30 -0.04 3.68 4.04 3hudA1 PRO 136 HD3 0.04 0.27 0.25 -0.04 3.65 4.17 3hudA1 ILE 137 H 0.09 0.45 0.03 -0.55 8.25 8.26 3hudA1 ILE 137 HA -0.05 0.26 0.85 -0.75 4.18 4.49 3hudA1 ILE 137 HB -0.03 -0.08 -0.16 -0.04 1.89 1.57 3hudA1 ILE 137 HG12 0.02 -0.11 -0.50 -0.04 1.49 0.85 3hudA1 ILE 137 HG13 -0.16 -0.04 -0.29 -0.04 1.21 0.69 3hudA1 ILE 137 HG23 -0.20 0.03 -0.23 -0.04 0.93 0.49 3hudA1 ILE 137 HD13 -0.18 0.05 -0.42 -0.04 0.88 0.29 3hudA1 HIS 138 H 0.09 0.40 0.05 -0.55 8.41 8.40 3hudA1 HIS 138 HA 0.19 0.18 0.67 -0.75 4.63 4.92 3hudA1 HIS 138 HB2 0.05 0.11 0.15 -0.04 3.26 3.53 3hudA1 HIS 138 HB3 0.12 -0.08 -0.04 -0.04 3.20 3.15 3hudA1 HIS 138 HD2 0.10 0.20 0.18 -0.04 6.97 7.41 3hudA1 HIS 138 HE1 0.07 0.03 -0.06 -0.04 7.75 7.74 3hudA1 HIS 139 H 0.44 0.50 0.07 -0.55 8.41 8.88 3hudA1 HIS 139 HA 0.21 0.12 0.57 -0.75 4.63 4.78 3hudA1 HIS 139 HB2 0.16 0.07 -0.14 -0.04 3.26 3.32 3hudA1 HIS 139 HB3 0.16 -0.07 -0.24 -0.04 3.20 3.01 3hudA1 HIS 139 HD2 0.19 0.08 0.10 -0.04 6.97 7.30 3hudA1 HIS 139 HE1 -0.18 0.07 -0.01 -0.04 7.75 7.58 3hudA1 PHE 140 H 0.22 0.41 0.24 -0.55 8.34 8.66 3hudA1 PHE 140 HA 0.04 0.14 0.81 -0.75 4.62 4.86 3hudA1 PHE 140 HB2 0.01 0.10 0.00 -0.04 3.15 3.21 3hudA1 PHE 140 HB3 -0.03 -0.07 0.29 -0.04 3.06 3.20 3hudA1 PHE 140 HD2 -0.06 -0.07 0.03 -0.04 7.28 7.13 3hudA1 PHE 140 HE2 -0.13 -0.01 -0.10 -0.04 7.38 7.11 3hudA1 PHE 140 HZ -0.08 0.07 -0.08 -0.04 7.32 7.19 3hudA1 LEU 141 H -0.17 0.28 0.21 -0.55 8.37 8.14 3hudA1 LEU 141 HA -0.24 0.07 0.30 -0.75 4.35 3.73 3hudA1 LEU 141 HB2 -0.73 0.01 -0.15 -0.04 1.64 0.73 3hudA1 LEU 141 HB3 -0.28 0.11 0.25 -0.04 1.64 1.67 3hudA1 LEU 141 HG -1.56 -0.01 -0.00 -0.04 1.64 0.03 3hudA1 LEU 141 HD13 -0.84 -0.01 -0.03 -0.04 0.93 0.00 3hudA1 LEU 141 HD23 -0.19 0.04 -0.02 -0.04 0.89 0.68 3hudA1 GLY 142 H 0.04 0.10 -1.01 -0.55 8.43 7.01 3hudA1 GLY 142 HA2 0.06 0.10 0.29 -0.51 4.01 3.94 3hudA1 GLY 142 HA3 0.01 0.14 0.80 -0.51 4.01 4.45 3hudA1 THR 143 H 0.00 0.21 -0.21 -0.55 8.28 7.73 3hudA1 THR 143 HA 0.08 0.14 0.57 -0.75 4.39 4.43 3hudA1 THR 143 HB 0.04 -0.07 -0.13 -0.04 4.32 4.12 3hudA1 THR 143 HG23 0.07 0.02 -0.35 -0.04 1.22 0.91 3hudA1 SER 144 H 0.06 0.38 0.16 -0.55 8.46 8.51 3hudA1 SER 144 HA 0.03 0.10 0.24 -0.75 4.49 4.11 3hudA1 SER 144 HB2 0.18 0.18 -0.27 -0.04 3.95 4.00 3hudA1 SER 144 HB3 -0.13 -0.04 0.22 -0.04 3.93 3.94 3hudA1 THR 145 H -0.10 0.19 -0.36 -0.55 8.28 7.46 3hudA1 THR 145 HA -0.08 0.30 0.42 -0.75 4.39 4.27 3hudA1 THR 145 HB -0.08 -0.05 -0.05 -0.04 4.32 4.10 3hudA1 THR 145 HG23 -0.02 0.04 -0.37 -0.04 1.22 0.83 3hudA1 PHE 146 H -0.02 0.40 -0.34 -0.55 8.34 7.83 3hudA1 PHE 146 HA 0.04 0.09 0.66 -0.75 4.62 4.65 3hudA1 PHE 146 HB2 -0.05 0.10 0.03 -0.04 3.15 3.19 3hudA1 PHE 146 HB3 0.00 -0.08 0.20 -0.04 3.06 3.14 3hudA1 PHE 146 HD2 0.02 0.03 -0.17 -0.04 7.28 7.12 3hudA1 PHE 146 HE2 0.10 -0.03 -0.16 -0.04 7.38 7.25 3hudA1 PHE 146 HZ 0.16 -0.08 -0.02 -0.04 7.32 7.34 3hudA1 SER 147 H -0.17 0.34 -0.66 -0.55 8.46 7.42 3hudA1 SER 147 HA -0.23 0.05 0.92 -0.75 4.49 4.47 3hudA1 SER 147 HB2 -0.11 -0.10 -0.23 -0.04 3.95 3.47 3hudA1 SER 147 HB3 -0.08 0.23 0.02 -0.04 3.93 4.06 3hudA1 GLN 148 H -0.19 0.37 0.11 -0.55 8.47 8.22 3hudA1 GLN 148 HA -0.69 0.01 0.24 -0.75 4.36 3.16 3hudA1 GLN 148 HB2 0.02 0.02 0.13 -0.04 2.15 2.27 3hudA1 GLN 148 HB3 -0.16 0.04 0.17 -0.04 2.02 2.03 3hudA1 GLN 148 HG2 -0.04 0.01 0.01 -0.04 2.40 2.34 3hudA1 GLN 148 HG3 -0.05 0.00 -0.03 -0.04 2.39 2.28 3hudA1 GLN 148 HE21 0.19 0.03 0.02 -0.04 6.97 7.18 3hudA1 GLN 148 HE22 0.33 -0.01 0.00 -0.04 7.69 7.97 3hudA1 TYR 149 H -0.04 0.28 -0.56 -0.55 8.29 7.41 3hudA1 TYR 149 HA -0.10 0.21 0.56 -0.75 4.56 4.48 3hudA1 TYR 149 HB2 -0.01 -0.10 -0.15 -0.04 3.06 2.77 3hudA1 TYR 149 HB3 -0.02 0.01 -0.00 -0.04 2.98 2.93 3hudA1 TYR 149 HD2 -0.03 -0.03 -0.16 -0.04 7.15 6.89 3hudA1 TYR 149 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.72 3hudA1 THR 150 H 0.13 0.40 0.23 -0.55 8.28 8.49 3hudA1 THR 150 HA 0.20 0.12 0.60 -0.75 4.39 4.56 3hudA1 THR 150 HB 0.06 -0.10 -0.29 -0.04 4.32 3.95 3hudA1 THR 150 HG23 0.22 0.12 0.04 -0.04 1.22 1.56 3hudA1 VAL 151 H 0.04 0.26 0.11 -0.55 8.24 8.10 3hudA1 VAL 151 HA 0.02 0.38 1.10 -0.75 4.13 4.87 3hudA1 VAL 151 HB -0.03 -0.05 0.06 -0.04 2.12 2.06 3hudA1 VAL 151 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 3hudA1 VAL 151 HG23 -0.09 0.04 -0.21 -0.04 0.95 0.64 3hudA1 VAL 152 H 0.03 0.45 0.27 -0.55 8.24 8.45 3hudA1 VAL 152 HA 0.07 0.27 0.82 -0.75 4.13 4.54 3hudA1 VAL 152 HB 0.05 0.01 0.02 -0.04 2.12 2.15 3hudA1 VAL 152 HG13 0.06 0.04 -0.28 -0.04 0.97 0.76 3hudA1 VAL 152 HG23 0.03 0.04 -0.29 -0.04 0.95 0.69 3hudA1 ASP 153 H 0.01 0.13 0.11 -0.55 8.40 8.10 3hudA1 ASP 153 HA 0.02 0.16 0.73 -0.75 4.63 4.79 3hudA1 ASP 153 HB2 0.00 -0.07 0.02 -0.04 2.71 2.62 3hudA1 ASP 153 HB3 0.01 0.00 0.17 -0.04 2.70 2.85 3hudA1 GLU 154 H 0.04 0.72 0.28 -0.55 8.60 9.10 3hudA1 GLU 154 HA 0.03 0.07 0.18 -0.75 4.29 3.82 3hudA1 GLU 154 HB2 0.08 -0.00 -0.10 -0.04 2.09 2.03 3hudA1 GLU 154 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 3hudA1 GLU 154 HG2 0.01 0.04 -0.04 -0.04 2.34 2.32 3hudA1 GLU 154 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 3hudA1 ASN 155 H -0.01 0.10 -0.12 -0.55 8.53 7.96 3hudA1 ASN 155 HA -0.01 0.25 0.49 -0.75 4.76 4.73 3hudA1 ASN 155 HB2 -0.03 -0.01 -0.04 -0.04 2.88 2.76 3hudA1 ASN 155 HB3 -0.04 0.09 0.06 -0.04 2.79 2.85 3hudA1 ASN 155 HD21 -0.03 0.02 -0.07 -0.04 7.03 6.91 3hudA1 ASN 155 HD22 -0.02 0.07 -0.31 -0.04 7.74 7.44 3hudA1 ALA 156 H 0.01 0.41 -0.71 -0.55 8.40 7.56 3hudA1 ALA 156 HA 0.01 0.14 0.96 -0.75 4.34 4.69 3hudA1 ALA 156 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 3hudA1 VAL 157 H 0.01 0.41 -0.08 -0.55 8.24 8.03 3hudA1 VAL 157 HA 0.02 0.06 0.84 -0.75 4.13 4.30 3hudA1 VAL 157 HB 0.02 0.10 -0.25 -0.04 2.12 1.95 3hudA1 VAL 157 HG13 0.01 0.04 -0.08 -0.04 0.97 0.91 3hudA1 VAL 157 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 3hudA1 ALA 158 H 0.02 0.62 0.23 -0.55 8.40 8.72 3hudA1 ALA 158 HA -0.01 0.18 0.99 -0.75 4.34 4.75 3hudA1 ALA 158 HB3 -0.01 0.01 0.02 -0.04 1.41 1.40 3hudA1 LYS 159 H -0.01 0.18 0.12 -0.55 8.42 8.16 3hudA1 LYS 159 HA 0.00 0.22 0.71 -0.75 4.32 4.49 3hudA1 LYS 159 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.89 3hudA1 LYS 159 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 3hudA1 LYS 159 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 3hudA1 LYS 159 HG3 0.00 0.01 0.14 -0.04 1.46 1.57 3hudA1 LYS 159 HD2 0.00 0.19 0.19 -0.04 1.69 2.02 3hudA1 LYS 159 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 3hudA1 LYS 159 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.92 3hudA1 LYS 159 HE3 0.00 -0.07 0.08 -0.04 2.99 2.96 3hudA1 ILE 160 H -0.00 0.49 0.20 -0.55 8.25 8.39 3hudA1 ILE 160 HA -0.01 0.18 0.81 -0.75 4.18 4.41 3hudA1 ILE 160 HB 0.01 -0.06 -0.01 -0.04 1.89 1.79 3hudA1 ILE 160 HG12 0.00 0.01 -0.40 -0.04 1.49 1.06 3hudA1 ILE 160 HG13 0.00 0.01 -0.31 -0.04 1.21 0.86 3hudA1 ILE 160 HG23 -0.01 0.02 -0.34 -0.04 0.93 0.56 3hudA1 ILE 160 HD13 0.00 -0.00 -0.25 -0.04 0.88 0.59 3hudA1 ASP 161 H 0.00 0.16 0.11 -0.55 8.40 8.12 3hudA1 ASP 161 HA -0.00 0.08 0.42 -0.75 4.63 4.38 3hudA1 ASP 161 HB2 -0.00 0.10 0.11 -0.04 2.71 2.87 3hudA1 ASP 161 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 3hudA1 ALA 162 H -0.00 0.19 0.25 -0.55 8.40 8.29 3hudA1 ALA 162 HA 0.00 0.08 0.38 -0.75 4.34 4.06 3hudA1 ALA 162 HB3 -0.00 0.02 0.18 -0.04 1.41 1.56 3hudA1 ALA 163 H -0.00 -0.03 -0.84 -0.55 8.40 6.98 3hudA1 ALA 163 HA -0.00 0.21 0.83 -0.75 4.34 4.62 3hudA1 ALA 163 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 3hudA1 SER 164 H 0.02 0.57 0.03 -0.55 8.46 8.53 3hudA1 SER 164 HA 0.07 0.09 0.41 -0.75 4.49 4.30 3hudA1 SER 164 HB2 0.03 0.02 -0.02 -0.04 3.95 3.93 3hudA1 SER 164 HB3 0.06 -0.08 -0.08 -0.04 3.93 3.80 3hudA1 PRO 165 HA 0.04 0.16 0.66 -0.51 4.44 4.79 3hudA1 PRO 165 HB2 0.09 -0.10 0.03 -0.04 2.28 2.26 3hudA1 PRO 165 HB3 0.07 0.15 0.07 -0.04 2.02 2.28 3hudA1 PRO 165 HG2 0.36 -0.18 0.13 -0.04 2.03 2.30 3hudA1 PRO 165 HG3 0.31 0.12 0.05 -0.04 2.03 2.48 3hudA1 PRO 165 HD2 0.27 0.06 0.19 -0.04 3.68 4.16 3hudA1 PRO 165 HD3 0.08 0.29 0.12 -0.04 3.65 4.10 3hudA1 LEU 166 H 0.02 0.36 0.05 -0.55 8.37 8.26 3hudA1 LEU 166 HA 0.00 0.03 0.04 -0.75 4.35 3.67 3hudA1 LEU 166 HB2 0.02 0.03 0.05 -0.04 1.64 1.69 3hudA1 LEU 166 HB3 0.01 -0.04 0.00 -0.04 1.64 1.58 3hudA1 LEU 166 HG 0.01 0.13 -0.01 -0.04 1.64 1.74 3hudA1 LEU 166 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 3hudA1 LEU 166 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 3hudA1 GLU 167 H 0.02 0.12 -0.64 -0.55 8.60 7.55 3hudA1 GLU 167 HA 0.00 0.12 0.24 -0.75 4.29 3.90 3hudA1 GLU 167 HB2 0.01 0.05 -0.06 -0.04 2.09 2.05 3hudA1 GLU 167 HB3 0.00 0.03 0.06 -0.04 1.99 2.05 3hudA1 GLU 167 HG2 0.01 0.06 -0.08 -0.04 2.34 2.29 3hudA1 GLU 167 HG3 0.02 -0.04 -0.28 -0.04 2.34 2.00 3hudA1 LYS 168 H -0.03 0.24 -0.30 -0.55 8.42 7.77 3hudA1 LYS 168 HA -0.06 0.18 0.81 -0.75 4.32 4.50 3hudA1 LYS 168 HB2 0.05 0.03 -0.03 -0.04 1.87 1.89 3hudA1 LYS 168 HB3 -0.15 -0.01 -0.17 -0.04 1.79 1.42 3hudA1 LYS 168 HG2 0.06 -0.09 -0.05 -0.04 1.46 1.34 3hudA1 LYS 168 HG3 0.01 0.13 -0.03 -0.04 1.46 1.52 3hudA1 LYS 168 HD2 0.07 -0.05 -0.16 -0.04 1.69 1.51 3hudA1 LYS 168 HD3 0.20 0.03 -0.05 -0.04 1.68 1.82 3hudA1 LYS 168 HE2 0.05 0.04 -0.05 -0.04 2.99 2.99 3hudA1 LYS 168 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.96 3hudA1 VAL 169 H -0.10 0.56 0.10 -0.55 8.24 8.26 3hudA1 VAL 169 HA -0.42 0.07 0.47 -0.75 4.13 3.50 3hudA1 VAL 169 HB -0.06 0.10 0.03 -0.04 2.12 2.15 3hudA1 VAL 169 HG13 -0.02 0.00 -0.31 -0.04 0.97 0.60 3hudA1 VAL 169 HG23 -0.11 0.01 0.03 -0.04 0.95 0.83 3hudA1 CYS 170 H -0.08 0.11 -0.54 -0.55 8.50 7.44 3hudA1 CYS 170 HA -0.03 0.16 0.14 -0.75 4.58 4.10 3hudA1 CYS 170 HB2 -0.01 -0.07 -0.22 -0.04 2.97 2.63 3hudA1 CYS 170 HB3 -0.01 0.27 -0.01 -0.04 2.97 3.18 3hudA1 LEU 171 H -0.09 0.37 -0.32 -0.55 8.37 7.78 3hudA1 LEU 171 HA -0.03 -0.03 0.10 -0.75 4.35 3.63 3hudA1 LEU 171 HB2 -0.05 0.11 -0.08 -0.04 1.64 1.58 3hudA1 LEU 171 HB3 0.01 -0.15 0.10 -0.04 1.64 1.55 3hudA1 LEU 171 HG -0.08 0.19 0.02 -0.04 1.64 1.73 3hudA1 LEU 171 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 3hudA1 LEU 171 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.68 3hudA1 ILE 172 H -0.06 0.48 -0.81 -0.55 8.25 7.32 3hudA1 ILE 172 HA 0.10 -0.13 0.34 -0.75 4.18 3.74 3hudA1 ILE 172 HB -0.05 0.40 0.05 -0.04 1.89 2.25 3hudA1 ILE 172 HG12 -0.07 -0.07 -0.10 -0.04 1.49 1.21 3hudA1 ILE 172 HG13 -0.19 -0.11 -0.12 -0.04 1.21 0.75 3hudA1 ILE 172 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 3hudA1 ILE 172 HD13 -0.11 0.02 -0.09 -0.04 0.88 0.66 3hudA1 GLY 173 H 0.04 0.45 -0.31 -0.55 8.43 8.07 3hudA1 GLY 173 HA2 0.22 0.14 0.48 -0.51 4.01 4.34 3hudA1 GLY 173 HA3 0.11 0.06 0.38 -0.51 4.01 4.05 3hudA1 CYS 174 H 0.09 0.19 -0.34 -0.55 8.50 7.90 3hudA1 CYS 174 HA 0.36 0.13 0.49 -0.75 4.58 4.80 3hudA1 CYS 174 HB2 -0.29 0.17 -0.24 -0.04 2.97 2.57 3hudA1 CYS 174 HB3 -0.22 -0.16 0.07 -0.04 2.97 2.62 3hudA1 GLY 175 H -0.02 0.10 0.12 -0.55 8.43 8.08 3hudA1 GLY 175 HA2 0.02 -0.08 0.13 -0.51 4.01 3.56 3hudA1 GLY 175 HA3 0.03 0.04 0.31 -0.51 4.01 3.87 3hudA1 PHE 176 H 0.18 0.37 -0.08 -0.55 8.34 8.25 3hudA1 PHE 176 HA -0.02 0.16 0.87 -0.75 4.62 4.89 3hudA1 PHE 176 HB2 -0.11 -0.04 -0.11 -0.04 3.15 2.85 3hudA1 PHE 176 HB3 -0.11 -0.02 -0.05 -0.04 3.06 2.83 3hudA1 PHE 176 HD2 -0.26 -0.01 -0.14 -0.04 7.28 6.83 3hudA1 PHE 176 HE2 -0.92 0.06 -0.11 -0.04 7.38 6.38 3hudA1 PHE 176 HZ -1.26 0.10 -0.12 -0.04 7.32 6.01 3hudA1 SER 177 H 0.24 0.11 -0.05 -0.55 8.46 8.21 3hudA1 SER 177 HA 0.32 0.06 0.21 -0.75 4.49 4.33 3hudA1 SER 177 HB2 0.42 0.04 -0.13 -0.04 3.95 4.24 3hudA1 SER 177 HB3 0.20 0.11 0.04 -0.04 3.93 4.23 3hudA1 THR 178 H 0.21 0.50 -0.31 -0.55 8.28 8.14 3hudA1 THR 178 HA 0.18 -0.08 0.14 -0.75 4.39 3.87 3hudA1 THR 178 HB 0.10 0.01 -0.06 -0.04 4.32 4.34 3hudA1 THR 178 HG23 0.10 -0.01 -0.15 -0.04 1.22 1.12 3hudA1 GLY 179 H 0.01 0.21 -0.13 -0.55 8.43 7.97 3hudA1 GLY 179 HA2 -0.04 -0.04 0.27 -0.51 4.01 3.70 3hudA1 GLY 179 HA3 -0.08 0.16 0.29 -0.51 4.01 3.88 3hudA1 TYR 180 H -0.22 0.59 -0.17 -0.55 8.29 7.94 3hudA1 TYR 180 HA -0.30 0.08 0.34 -0.75 4.56 3.92 3hudA1 TYR 180 HB2 -1.24 -0.03 0.02 -0.04 3.06 1.76 3hudA1 TYR 180 HB3 -0.63 0.04 -0.05 -0.04 2.98 2.31 3hudA1 TYR 180 HD2 -0.03 0.01 -0.15 -0.04 7.15 6.93 3hudA1 TYR 180 HE2 0.20 0.05 -0.11 -0.04 6.85 6.95 3hudA1 GLY 181 H 0.06 0.60 -0.12 -0.55 8.43 8.42 3hudA1 GLY 181 HA2 -0.49 -0.08 0.29 -0.51 4.01 3.21 3hudA1 GLY 181 HA3 -0.51 0.15 0.37 -0.51 4.01 3.51 3hudA1 SER 182 H -0.11 0.35 -0.53 -0.55 8.46 7.62 3hudA1 SER 182 HA -0.02 -0.05 0.33 -0.75 4.49 4.00 3hudA1 SER 182 HB2 -0.06 0.24 0.17 -0.04 3.95 4.26 3hudA1 SER 182 HB3 0.23 -0.08 -0.04 -0.04 3.93 4.00 3hudA1 ALA 183 H -0.24 0.42 -0.02 -0.55 8.40 8.01 3hudA1 ALA 183 HA -0.06 -0.00 0.27 -0.75 4.34 3.78 3hudA1 ALA 183 HB3 -0.36 0.01 -0.07 -0.04 1.41 0.95 3hudA1 VAL 184 H -0.37 0.46 0.02 -0.55 8.24 7.80 3hudA1 VAL 184 HA -0.20 0.13 0.38 -0.75 4.13 3.68 3hudA1 VAL 184 HB -0.62 0.15 0.02 -0.04 2.12 1.63 3hudA1 VAL 184 HG13 -0.17 -0.02 -0.16 -0.04 0.97 0.57 3hudA1 VAL 184 HG23 -0.40 0.02 -0.04 -0.04 0.95 0.50 3hudA1 ASN 185 H -0.29 0.18 -0.10 -0.55 8.53 7.78 3hudA1 ASN 185 HA -0.15 0.13 0.56 -0.75 4.76 4.54 3hudA1 ASN 185 HB2 -0.39 0.40 0.27 -0.04 2.88 3.12 3hudA1 ASN 185 HB3 -0.23 -0.05 -0.13 -0.04 2.79 2.33 3hudA1 ASN 185 HD21 -1.47 -0.11 -0.09 -0.04 7.03 5.32 3hudA1 ASN 185 HD22 -1.48 0.10 0.05 -0.04 7.74 6.37 3hudA1 VAL 186 H -0.15 0.52 0.11 -0.55 8.24 8.17 3hudA1 VAL 186 HA -0.08 0.08 0.44 -0.75 4.13 3.82 3hudA1 VAL 186 HB -0.02 0.05 0.18 -0.04 2.12 2.28 3hudA1 VAL 186 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.64 3hudA1 VAL 186 HG23 -0.07 0.03 -0.30 -0.04 0.95 0.56 3hudA1 ALA 187 H -0.02 0.71 0.13 -0.55 8.40 8.67 3hudA1 ALA 187 HA -0.11 0.01 0.22 -0.75 4.34 3.72 3hudA1 ALA 187 HB3 -0.17 -0.03 -0.03 -0.04 1.41 1.14 3hudA1 LYS 188 H -0.14 0.07 -0.88 -0.55 8.42 6.92 3hudA1 LYS 188 HA -0.10 0.16 0.14 -0.75 4.32 3.76 3hudA1 LYS 188 HB2 -0.04 0.10 0.15 -0.04 1.87 2.04 3hudA1 LYS 188 HB3 -0.03 -0.08 0.11 -0.04 1.79 1.75 3hudA1 LYS 188 HG2 -0.06 0.23 -0.25 -0.04 1.46 1.34 3hudA1 LYS 188 HG3 -0.03 -0.04 -0.18 -0.04 1.46 1.17 3hudA1 LYS 188 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.56 3hudA1 LYS 188 HD3 -0.01 -0.09 0.00 -0.04 1.68 1.54 3hudA1 LYS 188 HE2 -0.04 0.05 0.03 -0.04 2.99 2.99 3hudA1 LYS 188 HE3 -0.04 0.16 0.06 -0.04 2.99 3.13 3hudA1 VAL 189 H -0.24 0.37 -0.12 -0.55 8.24 7.69 3hudA1 VAL 189 HA -0.57 -0.05 0.17 -0.75 4.13 2.93 3hudA1 VAL 189 HB -0.12 0.02 -0.13 -0.04 2.12 1.85 3hudA1 VAL 189 HG13 0.06 -0.01 -0.30 -0.04 0.97 0.68 3hudA1 VAL 189 HG23 -0.27 0.00 -0.08 -0.04 0.95 0.56 3hudA1 THR 190 H 0.33 -0.02 0.10 -0.55 8.28 8.15 3hudA1 THR 190 HA 0.06 0.27 0.79 -0.75 4.39 4.75 3hudA1 THR 190 HB 0.08 0.07 0.06 -0.04 4.32 4.49 3hudA1 THR 190 HG23 0.16 0.02 -0.01 -0.04 1.22 1.35 3hudA1 PRO 191 HA 0.04 0.31 0.65 -0.51 4.44 4.93 3hudA1 PRO 191 HB2 0.03 -0.10 0.18 -0.04 2.28 2.35 3hudA1 PRO 191 HB3 0.03 0.01 0.23 -0.04 2.02 2.25 3hudA1 PRO 191 HG2 0.02 -0.09 0.15 -0.04 2.03 2.08 3hudA1 PRO 191 HG3 0.02 0.40 0.21 -0.04 2.03 2.63 3hudA1 PRO 191 HD2 0.04 -0.00 0.27 -0.04 3.68 3.94 3hudA1 PRO 191 HD3 0.03 0.19 0.29 -0.04 3.65 4.13 3hudA1 GLY 192 H 0.04 0.77 0.29 -0.55 8.43 8.99 3hudA1 GLY 192 HA2 0.02 -0.04 0.34 -0.51 4.01 3.82 3hudA1 GLY 192 HA3 0.03 0.14 0.78 -0.51 4.01 4.46 3hudA1 SER 193 H 0.09 0.57 -0.17 -0.55 8.46 8.41 3hudA1 SER 193 HA 0.03 0.01 0.28 -0.75 4.49 4.06 3hudA1 SER 193 HB2 0.19 0.09 0.02 -0.04 3.95 4.21 3hudA1 SER 193 HB3 0.32 -0.07 -0.05 -0.04 3.93 4.09 3hudA1 THR 194 H 0.00 0.18 0.29 -0.55 8.28 8.20 3hudA1 THR 194 HA 0.05 0.21 1.09 -0.75 4.39 4.98 3hudA1 THR 194 HB -0.00 -0.26 0.24 -0.04 4.32 4.26 3hudA1 THR 194 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 3hudA1 CYS 195 H 0.09 0.55 0.31 -0.55 8.50 8.89 3hudA1 CYS 195 HA 0.24 0.28 1.07 -0.75 4.58 5.42 3hudA1 CYS 195 HB2 0.13 -0.05 0.03 -0.04 2.97 3.04 3hudA1 CYS 195 HB3 0.33 0.03 -0.00 -0.04 2.97 3.29 3hudA1 ALA 196 H 0.26 0.73 0.44 -0.55 8.40 9.27 3hudA1 ALA 196 HA 0.03 0.28 0.82 -0.75 4.34 4.72 3hudA1 ALA 196 HB3 0.10 -0.01 0.04 -0.04 1.41 1.50 3hudA1 VAL 197 H -0.00 0.47 0.12 -0.55 8.24 8.27 3hudA1 VAL 197 HA 0.29 0.08 0.83 -0.75 4.13 4.58 3hudA1 VAL 197 HB 0.03 -0.03 0.00 -0.04 2.12 2.08 3hudA1 VAL 197 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 3hudA1 VAL 197 HG23 -0.04 0.01 -0.35 -0.04 0.95 0.53 3hudA1 PHE 198 H 0.45 0.81 0.27 -0.55 8.34 9.32 3hudA1 PHE 198 HA 0.08 0.11 0.90 -0.75 4.62 4.96 3hudA1 PHE 198 HB2 0.09 0.08 0.40 -0.04 3.15 3.69 3hudA1 PHE 198 HB3 0.07 -0.10 0.04 -0.04 3.06 3.03 3hudA1 PHE 198 HD2 0.07 0.06 -0.03 -0.04 7.28 7.34 3hudA1 PHE 198 HE2 0.02 0.01 -0.13 -0.04 7.38 7.25 3hudA1 PHE 198 HZ -0.00 0.03 -0.22 -0.04 7.32 7.09 3hudA1 GLY 199 H 0.10 0.61 0.23 -0.55 8.43 8.81 3hudA1 GLY 199 HA2 0.10 -0.08 0.43 -0.51 4.01 3.95 3hudA1 GLY 199 HA3 0.12 0.26 0.81 -0.51 4.01 4.69 3hudA1 LEU 200 H 0.03 0.11 0.13 -0.55 8.37 8.10 3hudA1 LEU 200 HA 0.03 0.25 1.07 -0.75 4.35 4.94 3hudA1 LEU 200 HB2 -0.04 -0.06 0.14 -0.04 1.64 1.64 3hudA1 LEU 200 HB3 -0.01 0.06 0.11 -0.04 1.64 1.76 3hudA1 LEU 200 HG 0.05 0.02 -0.33 -0.04 1.64 1.34 3hudA1 LEU 200 HD13 0.06 0.01 -0.28 -0.04 0.93 0.68 3hudA1 LEU 200 HD23 0.05 0.06 -0.16 -0.04 0.89 0.79 3hudA1 GLY 201 H 0.03 0.17 -0.04 -0.55 8.43 8.04 3hudA1 GLY 201 HA2 0.00 0.35 0.97 -0.51 4.01 4.83 3hudA1 GLY 201 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 3hudA1 GLY 202 H 0.00 0.32 0.14 -0.55 8.43 8.36 3hudA1 GLY 202 HA2 0.02 0.09 0.28 -0.51 4.01 3.89 3hudA1 GLY 202 HA3 0.01 0.07 0.25 -0.51 4.01 3.82 3hudA1 VAL 203 H 0.01 0.03 -0.27 -0.55 8.24 7.46 3hudA1 VAL 203 HA 0.02 0.46 0.79 -0.75 4.13 4.64 3hudA1 VAL 203 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 3hudA1 VAL 203 HG13 0.04 0.00 -0.13 -0.04 0.97 0.84 3hudA1 VAL 203 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 3hudA1 GLY 204 H 0.03 0.20 0.10 -0.55 8.43 8.20 3hudA1 GLY 204 HA2 0.01 0.06 0.57 -0.51 4.01 4.14 3hudA1 GLY 204 HA3 0.03 0.22 0.36 -0.51 4.01 4.11 3hudA1 LEU 205 H 0.02 0.46 -0.12 -0.55 8.37 8.18 3hudA1 LEU 205 HA 0.01 0.07 0.32 -0.75 4.35 4.00 3hudA1 LEU 205 HB2 0.03 -0.03 -0.17 -0.04 1.64 1.43 3hudA1 LEU 205 HB3 0.04 0.06 -0.17 -0.04 1.64 1.53 3hudA1 LEU 205 HG 0.03 0.06 -0.12 -0.04 1.64 1.57 3hudA1 LEU 205 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 3hudA1 LEU 205 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.67 3hudA1 SER 206 H 0.00 0.21 -0.53 -0.55 8.46 7.60 3hudA1 SER 206 HA -0.00 0.08 0.37 -0.75 4.49 4.19 3hudA1 SER 206 HB2 -0.09 0.10 0.21 -0.04 3.95 4.13 3hudA1 SER 206 HB3 -0.42 -0.04 0.17 -0.04 3.93 3.61 3hudA1 ALA 207 H -0.08 0.27 -0.42 -0.55 8.40 7.62 3hudA1 ALA 207 HA -0.24 0.21 0.16 -0.75 4.34 3.71 3hudA1 ALA 207 HB3 -0.28 0.01 0.07 -0.04 1.41 1.17 3hudA1 VAL 208 H -0.07 0.44 -0.15 -0.55 8.24 7.91 3hudA1 VAL 208 HA -0.08 -0.01 0.25 -0.75 4.13 3.54 3hudA1 VAL 208 HB 0.00 0.16 0.15 -0.04 2.12 2.39 3hudA1 VAL 208 HG13 0.01 0.01 -0.21 -0.04 0.97 0.75 3hudA1 VAL 208 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 3hudA1 MET 209 H 0.00 0.52 -0.14 -0.55 8.47 8.31 3hudA1 MET 209 HA 0.06 0.20 0.24 -0.75 4.52 4.26 3hudA1 MET 209 HB2 0.10 0.06 0.06 -0.04 2.15 2.34 3hudA1 MET 209 HB3 0.19 -0.01 0.02 -0.04 2.03 2.18 3hudA1 MET 209 HG2 0.11 0.08 0.05 -0.04 2.63 2.82 3hudA1 MET 209 HG3 0.09 0.11 -0.04 -0.04 2.56 2.68 3hudA1 MET 209 HE3 0.12 0.03 0.01 -0.04 2.10 2.22 3hudA1 GLY 210 H -0.08 0.34 -0.51 -0.55 8.43 7.63 3hudA1 GLY 210 HA2 -0.18 0.01 0.40 -0.51 4.01 3.73 3hudA1 GLY 210 HA3 -0.29 0.01 0.33 -0.51 4.01 3.54 3hudA1 CYS 211 H -0.15 0.61 -0.11 -0.55 8.50 8.30 3hudA1 CYS 211 HA -0.12 0.02 0.25 -0.75 4.58 3.98 3hudA1 CYS 211 HB2 -0.07 0.15 0.12 -0.04 2.97 3.12 3hudA1 CYS 211 HB3 -0.02 -0.03 -0.11 -0.04 2.97 2.77 3hudA1 LYS 212 H -0.02 0.53 -0.13 -0.55 8.42 8.24 3hudA1 LYS 212 HA 0.02 0.00 0.28 -0.75 4.32 3.87 3hudA1 LYS 212 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 3hudA1 LYS 212 HB3 0.05 0.12 0.19 -0.04 1.79 2.11 3hudA1 LYS 212 HG2 0.04 -0.03 -0.11 -0.04 1.46 1.33 3hudA1 LYS 212 HG3 0.04 0.00 0.06 -0.04 1.46 1.52 3hudA1 LYS 212 HD2 0.06 0.24 0.11 -0.04 1.69 2.05 3hudA1 LYS 212 HD3 0.08 -0.01 0.01 -0.04 1.68 1.71 3hudA1 LYS 212 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.94 3hudA1 LYS 212 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 3hudA1 ALA 213 H 0.03 0.52 -0.19 -0.55 8.40 8.22 3hudA1 ALA 213 HA 0.08 -0.03 0.27 -0.75 4.34 3.90 3hudA1 ALA 213 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 3hudA1 ALA 214 H -0.04 0.43 -0.39 -0.55 8.40 7.84 3hudA1 ALA 214 HA -0.01 0.02 0.40 -0.75 4.34 4.00 3hudA1 ALA 214 HB3 -0.06 0.03 -0.10 -0.04 1.41 1.24 3hudA1 GLY 215 H 0.02 0.57 -0.31 -0.55 8.43 8.16 3hudA1 GLY 215 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 3hudA1 GLY 215 HA3 0.03 0.00 0.69 -0.51 4.01 4.22 3hudA1 ALA 216 H 0.03 0.19 0.01 -0.55 8.40 8.08 3hudA1 ALA 216 HA 0.06 0.04 0.45 -0.75 4.34 4.15 3hudA1 ALA 216 HB3 0.05 0.01 -0.22 -0.04 1.41 1.21 3hudA1 ALA 217 H 0.04 0.51 -0.00 -0.55 8.40 8.41 3hudA1 ALA 217 HA 0.02 0.03 0.64 -0.75 4.34 4.28 3hudA1 ALA 217 HB3 0.02 -0.03 0.18 -0.04 1.41 1.54 3hudA1 ARG 218 H 0.03 0.34 0.35 -0.55 8.46 8.64 3hudA1 ARG 218 HA 0.02 0.19 0.96 -0.75 4.34 4.75 3hudA1 ARG 218 HB2 0.02 0.02 0.17 -0.04 1.90 2.07 3hudA1 ARG 218 HB3 0.01 -0.07 -0.01 -0.04 1.80 1.70 3hudA1 ARG 218 HG2 0.00 -0.09 0.06 -0.04 1.67 1.61 3hudA1 ARG 218 HG3 0.01 0.09 -0.09 -0.04 1.67 1.63 3hudA1 ARG 218 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3hudA1 ARG 218 HD3 0.00 0.04 0.01 -0.04 3.22 3.24 3hudA1 ILE 219 H 0.02 0.11 0.12 -0.55 8.25 7.95 3hudA1 ILE 219 HA 0.04 0.12 0.69 -0.75 4.18 4.27 3hudA1 ILE 219 HB 0.02 -0.08 0.21 -0.04 1.89 2.00 3hudA1 ILE 219 HG12 0.02 -0.03 -0.16 -0.04 1.49 1.28 3hudA1 ILE 219 HG13 0.03 0.03 -0.62 -0.04 1.21 0.60 3hudA1 ILE 219 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 3hudA1 ILE 219 HD13 0.01 0.10 -0.15 -0.04 0.88 0.79 3hudA1 ILE 220 H 0.02 0.73 0.20 -0.55 8.25 8.66 3hudA1 ILE 220 HA -0.02 0.34 0.93 -0.75 4.18 4.68 3hudA1 ILE 220 HB -0.03 -0.02 0.24 -0.04 1.89 2.04 3hudA1 ILE 220 HG12 -0.02 -0.04 -0.07 -0.04 1.49 1.33 3hudA1 ILE 220 HG13 0.00 0.01 -0.06 -0.04 1.21 1.13 3hudA1 ILE 220 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 3hudA1 ILE 220 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.76 3hudA1 ALA 221 H -0.01 0.47 0.28 -0.55 8.40 8.59 3hudA1 ALA 221 HA -0.02 0.08 0.74 -0.75 4.34 4.39 3hudA1 ALA 221 HB3 0.07 -0.01 0.00 -0.04 1.41 1.43 3hudA1 VAL 222 H -0.09 0.58 0.38 -0.55 8.24 8.57 3hudA1 VAL 222 HA -0.00 0.40 1.03 -0.75 4.13 4.81 3hudA1 VAL 222 HB -0.59 -0.10 0.14 -0.04 2.12 1.53 3hudA1 VAL 222 HG13 -0.12 0.00 -0.00 -0.04 0.97 0.81 3hudA1 VAL 222 HG23 -0.56 0.03 -0.16 -0.04 0.95 0.22 3hudA1 ASP 223 H 0.23 0.53 0.33 -0.55 8.40 8.94 3hudA1 ASP 223 HA 0.09 0.02 0.50 -0.75 4.63 4.48 3hudA1 ASP 223 HB2 0.03 0.08 -0.31 -0.04 2.71 2.46 3hudA1 ASP 223 HB3 -0.21 0.08 -0.17 -0.04 2.70 2.36 3hudA1 ILE 224 H 0.03 0.08 0.19 -0.55 8.25 8.01 3hudA1 ILE 224 HA 0.10 0.14 0.90 -0.75 4.18 4.57 3hudA1 ILE 224 HB 0.05 0.07 0.04 -0.04 1.89 2.01 3hudA1 ILE 224 HG12 0.04 -0.09 0.13 -0.04 1.49 1.54 3hudA1 ILE 224 HG13 0.02 0.02 0.03 -0.04 1.21 1.24 3hudA1 ILE 224 HG23 0.08 -0.00 -0.02 -0.04 0.93 0.94 3hudA1 ILE 224 HD13 0.04 0.03 0.00 -0.04 0.88 0.92 3hudA1 ASN 225 H -0.05 -0.00 0.13 -0.55 8.53 8.06 3hudA1 ASN 225 HA -0.04 0.18 0.70 -0.75 4.76 4.85 3hudA1 ASN 225 HB2 -0.03 0.10 0.14 -0.04 2.88 3.06 3hudA1 ASN 225 HB3 -0.09 -0.07 0.23 -0.04 2.79 2.83 3hudA1 ASN 225 HD21 -0.03 0.18 0.03 -0.04 7.03 7.17 3hudA1 ASN 225 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.69 3hudA1 LYS 226 H -0.04 0.28 0.14 -0.55 8.42 8.24 3hudA1 LYS 226 HA -0.83 0.06 0.28 -0.75 4.32 3.08 3hudA1 LYS 226 HB2 0.27 0.02 0.08 -0.04 1.87 2.20 3hudA1 LYS 226 HB3 0.22 0.05 0.06 -0.04 1.79 2.09 3hudA1 LYS 226 HG2 0.03 -0.00 0.13 -0.04 1.46 1.58 3hudA1 LYS 226 HG3 0.05 0.03 -0.04 -0.04 1.46 1.45 3hudA1 LYS 226 HD2 0.14 0.00 0.02 -0.04 1.69 1.80 3hudA1 LYS 226 HD3 0.10 0.02 0.04 -0.04 1.68 1.80 3hudA1 LYS 226 HE2 0.06 0.01 -0.00 -0.04 2.99 3.01 3hudA1 LYS 226 HE3 0.05 0.03 0.02 -0.04 2.99 3.04 3hudA1 ASP 227 H -0.10 0.16 -0.18 -0.55 8.40 7.73 3hudA1 ASP 227 HA -0.03 0.07 0.35 -0.75 4.63 4.27 3hudA1 ASP 227 HB2 -0.05 0.07 -0.01 -0.04 2.71 2.68 3hudA1 ASP 227 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 3hudA1 LYS 228 H -0.32 0.28 -0.52 -0.55 8.42 7.31 3hudA1 LYS 228 HA -0.09 0.12 0.49 -0.75 4.32 4.08 3hudA1 LYS 228 HB2 -0.41 0.04 0.08 -0.04 1.87 1.54 3hudA1 LYS 228 HB3 -0.13 -0.02 0.07 -0.04 1.79 1.67 3hudA1 LYS 228 HG2 -0.15 0.02 0.08 -0.04 1.46 1.38 3hudA1 LYS 228 HG3 -0.09 -0.14 0.10 -0.04 1.46 1.28 3hudA1 LYS 228 HD2 -0.05 0.02 0.04 -0.04 1.69 1.66 3hudA1 LYS 228 HD3 -0.06 -0.01 -0.11 -0.04 1.68 1.47 3hudA1 LYS 228 HE2 -0.02 0.20 0.07 -0.04 2.99 3.20 3hudA1 LYS 228 HE3 -0.01 0.09 0.04 -0.04 2.99 3.07 3hudA1 PHE 229 H -0.58 0.40 -0.19 -0.55 8.34 7.42 3hudA1 PHE 229 HA 0.01 -0.02 0.12 -0.75 4.62 3.97 3hudA1 PHE 229 HB2 0.01 0.07 0.13 -0.04 3.15 3.32 3hudA1 PHE 229 HB3 0.01 0.02 -0.04 -0.04 3.06 3.01 3hudA1 PHE 229 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 3hudA1 PHE 229 HE2 0.01 -0.02 -0.21 -0.04 7.38 7.13 3hudA1 PHE 229 HZ 0.03 0.05 -0.30 -0.04 7.32 7.06 3hudA1 ALA 230 H 0.13 0.18 -0.16 -0.55 8.40 7.99 3hudA1 ALA 230 HA 0.08 0.05 0.31 -0.75 4.34 4.02 3hudA1 ALA 230 HB3 0.05 0.04 0.05 -0.04 1.41 1.50 3hudA1 LYS 231 H 0.03 0.25 -0.16 -0.55 8.42 7.99 3hudA1 LYS 231 HA 0.03 0.06 0.42 -0.75 4.32 4.07 3hudA1 LYS 231 HB2 0.01 0.02 0.09 -0.04 1.87 1.94 3hudA1 LYS 231 HB3 0.01 0.11 0.12 -0.04 1.79 1.99 3hudA1 LYS 231 HG2 0.01 0.00 -0.04 -0.04 1.46 1.38 3hudA1 LYS 231 HG3 0.02 -0.06 -0.20 -0.04 1.46 1.19 3hudA1 LYS 231 HD2 0.02 -0.03 -0.15 -0.04 1.69 1.49 3hudA1 LYS 231 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 3hudA1 LYS 231 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3hudA1 LYS 231 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 3hudA1 ALA 232 H 0.06 0.42 -0.13 -0.55 8.40 8.20 3hudA1 ALA 232 HA 0.05 -0.03 0.25 -0.75 4.34 3.85 3hudA1 ALA 232 HB3 0.09 0.02 -0.01 -0.04 1.41 1.47 3hudA1 LYS 233 H 0.08 0.54 -0.19 -0.55 8.42 8.30 3hudA1 LYS 233 HA 0.04 0.09 0.42 -0.75 4.32 4.12 3hudA1 LYS 233 HB2 0.07 -0.03 0.02 -0.04 1.87 1.89 3hudA1 LYS 233 HB3 0.04 0.08 0.13 -0.04 1.79 2.00 3hudA1 LYS 233 HG2 0.03 -0.07 -0.01 -0.04 1.46 1.36 3hudA1 LYS 233 HG3 0.03 0.10 0.00 -0.04 1.46 1.54 3hudA1 LYS 233 HD2 0.01 0.27 -0.03 -0.04 1.69 1.90 3hudA1 LYS 233 HD3 0.03 -0.11 -0.12 -0.04 1.68 1.43 3hudA1 LYS 233 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 3hudA1 LYS 233 HE3 -0.03 -0.09 -0.02 -0.04 2.99 2.81 3hudA1 GLU 234 H 0.04 0.49 -0.09 -0.55 8.60 8.50 3hudA1 GLU 234 HA 0.03 0.01 0.26 -0.75 4.29 3.84 3hudA1 GLU 234 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 3hudA1 GLU 234 HB3 0.03 0.22 0.20 -0.04 1.99 2.40 3hudA1 GLU 234 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.31 3hudA1 GLU 234 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 3hudA1 LEU 235 H 0.04 0.21 -0.68 -0.55 8.37 7.39 3hudA1 LEU 235 HA 0.05 0.17 0.91 -0.75 4.35 4.73 3hudA1 LEU 235 HB2 0.05 0.02 0.02 -0.04 1.64 1.69 3hudA1 LEU 235 HB3 0.06 -0.08 0.07 -0.04 1.64 1.65 3hudA1 LEU 235 HG 0.04 0.38 -0.12 -0.04 1.64 1.90 3hudA1 LEU 235 HD13 0.06 -0.06 -0.14 -0.04 0.93 0.75 3hudA1 LEU 235 HD23 0.06 0.01 -0.16 -0.04 0.89 0.75 3hudA1 GLY 236 H 0.04 0.40 0.08 -0.55 8.43 8.40 3hudA1 GLY 236 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 3hudA1 GLY 236 HA3 0.03 0.04 0.48 -0.51 4.01 4.05 3hudA1 ALA 237 H 0.03 0.40 0.26 -0.55 8.40 8.54 3hudA1 ALA 237 HA 0.02 0.00 0.43 -0.75 4.34 4.04 3hudA1 ALA 237 HB3 0.03 -0.05 -0.20 -0.04 1.41 1.15 3hudA1 THR 238 H 0.01 0.18 0.31 -0.55 8.28 8.23 3hudA1 THR 238 HA 0.01 0.14 0.67 -0.75 4.39 4.45 3hudA1 THR 238 HB 0.00 0.01 0.14 -0.04 4.32 4.43 3hudA1 THR 238 HG23 0.01 0.09 0.17 -0.04 1.22 1.46 3hudA1 GLU 239 H -0.01 0.13 0.16 -0.55 8.60 8.34 3hudA1 GLU 239 HA -0.04 0.34 1.19 -0.75 4.29 5.03 3hudA1 GLU 239 HB2 -0.06 -0.02 0.03 -0.04 2.09 2.00 3hudA1 GLU 239 HB3 -0.03 0.06 -0.07 -0.04 1.99 1.90 3hudA1 GLU 239 HG2 -0.03 -0.08 0.02 -0.04 2.34 2.21 3hudA1 GLU 239 HG3 -0.04 -0.02 -0.17 -0.04 2.34 2.07 3hudA1 CYS 240 H -0.13 0.25 0.15 -0.55 8.50 8.22 3hudA1 CYS 240 HA -0.13 0.25 0.88 -0.75 4.58 4.83 3hudA1 CYS 240 HB2 -0.38 -0.00 0.09 -0.04 2.97 2.64 3hudA1 CYS 240 HB3 -0.79 -0.05 -0.05 -0.04 2.97 2.04 3hudA1 ILE 241 H -0.15 0.66 0.27 -0.55 8.25 8.48 3hudA1 ILE 241 HA -0.17 0.20 1.05 -0.75 4.18 4.51 3hudA1 ILE 241 HB -0.03 -0.05 -0.18 -0.04 1.89 1.59 3hudA1 ILE 241 HG12 -0.11 0.03 -0.16 -0.04 1.49 1.22 3hudA1 ILE 241 HG13 -0.12 -0.05 0.03 -0.04 1.21 1.03 3hudA1 ILE 241 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 3hudA1 ILE 241 HD13 -0.15 0.00 -0.14 -0.04 0.88 0.55 3hudA1 ASN 242 H 0.03 0.23 0.14 -0.55 8.53 8.38 3hudA1 ASN 242 HA 0.29 0.37 0.96 -0.75 4.76 5.63 3hudA1 ASN 242 HB2 0.47 -0.00 0.03 -0.04 2.88 3.33 3hudA1 ASN 242 HB3 0.18 -0.02 0.22 -0.04 2.79 3.12 3hudA1 ASN 242 HD21 0.12 0.35 0.14 -0.04 7.03 7.59 3hudA1 ASN 242 HD22 0.25 -0.11 -0.10 -0.04 7.74 7.74 3hudA1 PRO 243 HA 0.16 0.07 0.19 -0.51 4.44 4.35 3hudA1 PRO 243 HB2 0.11 0.04 0.01 -0.04 2.28 2.41 3hudA1 PRO 243 HB3 0.06 -0.06 0.12 -0.04 2.02 2.10 3hudA1 PRO 243 HG2 0.11 -0.02 0.01 -0.04 2.03 2.10 3hudA1 PRO 243 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 3hudA1 PRO 243 HD2 0.14 0.09 0.11 -0.04 3.68 3.98 3hudA1 PRO 243 HD3 0.14 0.23 0.45 -0.04 3.65 4.43 3hudA1 GLN 244 H 0.15 0.08 -0.44 -0.55 8.47 7.72 3hudA1 GLN 244 HA 0.11 0.12 0.51 -0.75 4.36 4.34 3hudA1 GLN 244 HB2 0.09 -0.01 0.10 -0.04 2.15 2.29 3hudA1 GLN 244 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 3hudA1 GLN 244 HG2 0.06 0.04 0.07 -0.04 2.40 2.52 3hudA1 GLN 244 HG3 0.08 -0.02 0.03 -0.04 2.39 2.43 3hudA1 GLN 244 HE21 0.06 -0.03 0.03 -0.04 6.97 6.99 3hudA1 GLN 244 HE22 0.06 0.01 0.02 -0.04 7.69 7.74 3hudA1 ASP 245 H 0.16 0.43 -0.11 -0.55 8.40 8.33 3hudA1 ASP 245 HA -0.07 0.19 0.61 -0.75 4.63 4.61 3hudA1 ASP 245 HB2 -0.38 0.01 0.12 -0.04 2.71 2.42 3hudA1 ASP 245 HB3 -0.28 -0.01 0.20 -0.04 2.70 2.57 3hudA1 TYR 246 H 0.19 0.26 -0.58 -0.55 8.29 7.60 3hudA1 TYR 246 HA 0.01 0.16 0.89 -0.75 4.56 4.86 3hudA1 TYR 246 HB2 0.02 0.11 0.03 -0.04 3.06 3.19 3hudA1 TYR 246 HB3 0.01 0.01 0.04 -0.04 2.98 3.00 3hudA1 TYR 246 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.02 3hudA1 TYR 246 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 3hudA1 LYS 247 H 0.12 0.04 0.20 -0.55 8.42 8.22 3hudA1 LYS 247 HA 0.05 0.21 0.86 -0.75 4.32 4.68 3hudA1 LYS 247 HB2 0.05 -0.05 0.09 -0.04 1.87 1.91 3hudA1 LYS 247 HB3 0.03 0.00 0.05 -0.04 1.79 1.83 3hudA1 LYS 247 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 3hudA1 LYS 247 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 3hudA1 LYS 247 HD2 0.00 0.01 -0.02 -0.04 1.69 1.63 3hudA1 LYS 247 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3hudA1 LYS 247 HE2 0.02 -0.02 0.06 -0.04 2.99 3.01 3hudA1 LYS 247 HE3 0.02 0.11 -0.16 -0.04 2.99 2.92 3hudA1 LYS 248 H 0.13 -0.02 0.11 -0.55 8.42 8.08 3hudA1 LYS 248 HA 0.04 0.22 0.74 -0.75 4.32 4.57 3hudA1 LYS 248 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 3hudA1 LYS 248 HB3 0.04 0.03 0.06 -0.04 1.79 1.88 3hudA1 LYS 248 HG2 0.11 -0.05 0.07 -0.04 1.46 1.55 3hudA1 LYS 248 HG3 0.05 -0.06 -0.11 -0.04 1.46 1.30 3hudA1 LYS 248 HD2 0.04 0.02 -0.10 -0.04 1.69 1.61 3hudA1 LYS 248 HD3 0.01 -0.04 -0.13 -0.04 1.68 1.48 3hudA1 LYS 248 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 3hudA1 LYS 248 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 3hudA1 PRO 249 HA 0.03 0.09 0.51 -0.51 4.44 4.56 3hudA1 PRO 249 HB2 0.01 -0.10 0.06 -0.04 2.28 2.21 3hudA1 PRO 249 HB3 0.02 0.12 0.11 -0.04 2.02 2.22 3hudA1 PRO 249 HG2 -0.00 -0.07 0.11 -0.04 2.03 2.02 3hudA1 PRO 249 HG3 0.00 0.11 0.08 -0.04 2.03 2.19 3hudA1 PRO 249 HD2 0.02 0.09 0.25 -0.04 3.68 3.99 3hudA1 PRO 249 HD3 0.02 0.25 0.16 -0.04 3.65 4.04 3hudA1 ILE 250 H 0.00 0.21 0.16 -0.55 8.25 8.08 3hudA1 ILE 250 HA -0.18 0.06 0.40 -0.75 4.18 3.71 3hudA1 ILE 250 HB 0.01 0.07 0.16 -0.04 1.89 2.08 3hudA1 ILE 250 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 3hudA1 ILE 250 HG13 -0.02 0.00 -0.04 -0.04 1.21 1.11 3hudA1 ILE 250 HG23 0.16 0.00 -0.09 -0.04 0.93 0.97 3hudA1 ILE 250 HD13 -0.29 0.00 -0.04 -0.04 0.88 0.50 3hudA1 GLN 251 H 0.01 0.09 -0.35 -0.55 8.47 7.67 3hudA1 GLN 251 HA 0.04 0.09 0.23 -0.75 4.36 3.97 3hudA1 GLN 251 HB2 -0.03 0.07 -0.28 -0.04 2.15 1.87 3hudA1 GLN 251 HB3 -0.02 0.12 -0.11 -0.04 2.02 1.96 3hudA1 GLN 251 HG2 -0.05 0.08 -0.05 -0.04 2.40 2.35 3hudA1 GLN 251 HG3 -0.02 -0.11 0.00 -0.04 2.39 2.22 3hudA1 GLN 251 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 3hudA1 GLN 251 HE22 -0.03 0.08 -0.05 -0.04 7.69 7.64 3hudA1 GLU 252 H -0.02 0.44 -0.25 -0.55 8.60 8.22 3hudA1 GLU 252 HA -0.02 0.15 0.67 -0.75 4.29 4.33 3hudA1 GLU 252 HB2 -0.01 0.16 0.10 -0.04 2.09 2.30 3hudA1 GLU 252 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 3hudA1 GLU 252 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 3hudA1 GLU 252 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 3hudA1 VAL 253 H -0.08 0.33 -0.11 -0.55 8.24 7.83 3hudA1 VAL 253 HA -0.05 0.03 0.20 -0.75 4.13 3.56 3hudA1 VAL 253 HB -0.35 0.04 0.01 -0.04 2.12 1.78 3hudA1 VAL 253 HG13 -0.25 0.00 -0.08 -0.04 0.97 0.60 3hudA1 VAL 253 HG23 -0.34 0.01 -0.15 -0.04 0.95 0.43 3hudA1 LEU 254 H -0.07 0.52 -0.26 -0.55 8.37 8.02 3hudA1 LEU 254 HA -0.05 0.05 0.38 -0.75 4.35 3.97 3hudA1 LEU 254 HB2 0.01 0.09 0.05 -0.04 1.64 1.75 3hudA1 LEU 254 HB3 0.01 0.04 -0.08 -0.04 1.64 1.58 3hudA1 LEU 254 HG -0.10 -0.07 -0.07 -0.04 1.64 1.35 3hudA1 LEU 254 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3hudA1 LEU 254 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 3hudA1 LYS 255 H -0.02 0.31 -0.54 -0.55 8.42 7.61 3hudA1 LYS 255 HA -0.01 0.03 0.51 -0.75 4.32 4.08 3hudA1 LYS 255 HB2 -0.03 0.20 0.28 -0.04 1.87 2.28 3hudA1 LYS 255 HB3 -0.03 -0.07 -0.03 -0.04 1.79 1.62 3hudA1 LYS 255 HG2 -0.06 -0.15 -0.14 -0.04 1.46 1.07 3hudA1 LYS 255 HG3 -0.04 0.13 -0.01 -0.04 1.46 1.50 3hudA1 LYS 255 HD2 -0.04 -0.07 0.01 -0.04 1.69 1.55 3hudA1 LYS 255 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.50 3hudA1 LYS 255 HE2 -0.10 0.08 -0.01 -0.04 2.99 2.92 3hudA1 LYS 255 HE3 -0.07 0.15 -0.00 -0.04 2.99 3.03 3hudA1 GLU 256 H -0.02 0.57 0.02 -0.55 8.60 8.63 3hudA1 GLU 256 HA -0.00 0.01 0.45 -0.75 4.29 4.00 3hudA1 GLU 256 HB2 -0.00 0.11 0.13 -0.04 2.09 2.29 3hudA1 GLU 256 HB3 0.00 0.01 0.01 -0.04 1.99 1.98 3hudA1 GLU 256 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 3hudA1 GLU 256 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 3hudA1 MET 257 H -0.01 0.36 -0.26 -0.55 8.47 8.01 3hudA1 MET 257 HA 0.00 0.08 0.27 -0.75 4.52 4.12 3hudA1 MET 257 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 3hudA1 MET 257 HB3 -0.00 -0.04 0.05 -0.04 2.03 1.99 3hudA1 MET 257 HG2 -0.02 0.05 0.02 -0.04 2.63 2.63 3hudA1 MET 257 HG3 -0.02 -0.01 -0.13 -0.04 2.56 2.36 3hudA1 MET 257 HE3 -0.04 -0.02 -0.12 -0.04 2.10 1.88 3hudA1 THR 258 H 0.01 0.25 -0.52 -0.55 8.28 7.47 3hudA1 THR 258 HA 0.00 0.20 0.93 -0.75 4.39 4.77 3hudA1 THR 258 HB 0.02 -0.07 -0.28 -0.04 4.32 3.94 3hudA1 THR 258 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 3hudA1 ASP 259 H 0.02 0.17 0.02 -0.55 8.40 8.07 3hudA1 ASP 259 HA 0.03 -0.03 0.33 -0.75 4.63 4.21 3hudA1 ASP 259 HB2 0.01 -0.03 -0.07 -0.04 2.71 2.57 3hudA1 ASP 259 HB3 0.01 0.16 0.41 -0.04 2.70 3.24 3hudA1 GLY 260 H 0.02 0.31 0.15 -0.55 8.43 8.37 3hudA1 GLY 260 HA2 -0.03 -0.08 0.30 -0.51 4.01 3.69 3hudA1 GLY 260 HA3 -0.03 -0.00 0.38 -0.51 4.01 3.85 3hudA1 GLY 261 H 0.02 0.04 -0.10 -0.55 8.43 7.83 3hudA1 GLY 261 HA2 -0.00 0.26 0.20 -0.51 4.01 3.96 3hudA1 GLY 261 HA3 -0.01 0.18 0.17 -0.51 4.01 3.83 3hudA1 VAL 262 H 0.02 0.48 0.18 -0.55 8.24 8.37 3hudA1 VAL 262 HA 0.00 0.10 0.40 -0.75 4.13 3.88 3hudA1 VAL 262 HB 0.05 0.01 -0.19 -0.04 2.12 1.94 3hudA1 VAL 262 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 3hudA1 VAL 262 HG23 0.06 0.02 -0.38 -0.04 0.95 0.61 3hudA1 ASP 263 H -0.06 0.29 0.33 -0.55 8.40 8.41 3hudA1 ASP 263 HA -0.28 0.13 0.68 -0.75 4.63 4.41 3hudA1 ASP 263 HB2 -0.20 -0.10 0.39 -0.04 2.71 2.76 3hudA1 ASP 263 HB3 -0.88 0.07 0.09 -0.04 2.70 1.94 3hudA1 PHE 264 H 0.06 0.36 0.28 -0.55 8.34 8.47 3hudA1 PHE 264 HA -0.05 0.28 0.96 -0.75 4.62 5.06 3hudA1 PHE 264 HB2 0.22 -0.13 0.07 -0.04 3.15 3.27 3hudA1 PHE 264 HB3 -0.03 -0.00 -0.05 -0.04 3.06 2.93 3hudA1 PHE 264 HD2 0.03 -0.06 -0.03 -0.04 7.28 7.17 3hudA1 PHE 264 HE2 0.02 -0.07 -0.01 -0.04 7.38 7.28 3hudA1 PHE 264 HZ 0.02 0.08 -0.05 -0.04 7.32 7.32 3hudA1 SER 265 H -0.04 0.70 0.42 -0.55 8.46 8.99 3hudA1 SER 265 HA 0.21 0.17 1.09 -0.75 4.49 5.20 3hudA1 SER 265 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 3hudA1 SER 265 HB3 0.18 -0.13 0.05 -0.04 3.93 3.99 3hudA1 PHE 266 H 0.42 0.44 0.38 -0.55 8.34 9.03 3hudA1 PHE 266 HA 0.11 0.28 1.03 -0.75 4.62 5.28 3hudA1 PHE 266 HB2 0.10 -0.10 0.14 -0.04 3.15 3.26 3hudA1 PHE 266 HB3 0.07 -0.07 0.01 -0.04 3.06 3.04 3hudA1 PHE 266 HD2 0.06 0.05 -0.12 -0.04 7.28 7.23 3hudA1 PHE 266 HE2 0.01 0.04 -0.29 -0.04 7.38 7.10 3hudA1 PHE 266 HZ -0.19 0.10 -0.17 -0.04 7.32 7.02 3hudA1 GLU 267 H 0.18 0.38 0.19 -0.55 8.60 8.80 3hudA1 GLU 267 HA 0.22 0.18 0.93 -0.75 4.29 4.87 3hudA1 GLU 267 HB2 0.04 0.14 -0.11 -0.04 2.09 2.12 3hudA1 GLU 267 HB3 0.08 -0.07 0.28 -0.04 1.99 2.24 3hudA1 GLU 267 HG2 -0.02 0.04 -0.10 -0.04 2.34 2.21 3hudA1 GLU 267 HG3 -0.02 0.07 -0.36 -0.04 2.34 2.00 3hudA1 VAL 268 H 0.18 0.70 0.08 -0.55 8.24 8.65 3hudA1 VAL 268 HA 0.11 0.09 0.88 -0.75 4.13 4.45 3hudA1 VAL 268 HB 0.10 0.09 0.13 -0.04 2.12 2.39 3hudA1 VAL 268 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 3hudA1 VAL 268 HG23 0.13 0.01 -0.22 -0.04 0.95 0.82 3hudA1 ILE 269 H 0.10 0.08 -0.28 -0.55 8.25 7.61 3hudA1 ILE 269 HA 0.09 0.15 0.72 -0.75 4.18 4.39 3hudA1 ILE 269 HB 0.09 -0.21 0.08 -0.04 1.89 1.81 3hudA1 ILE 269 HG12 0.10 -0.01 0.01 -0.04 1.49 1.55 3hudA1 ILE 269 HG13 0.12 0.14 -0.36 -0.04 1.21 1.07 3hudA1 ILE 269 HG23 0.09 0.03 -0.16 -0.04 0.93 0.84 3hudA1 ILE 269 HD13 0.17 -0.02 -0.21 -0.04 0.88 0.79 3hudA1 GLY 270 H 0.08 -0.02 0.07 -0.55 8.43 8.00 3hudA1 GLY 270 HA2 0.05 0.10 0.03 -0.51 4.01 3.68 3hudA1 GLY 270 HA3 0.08 0.33 0.52 -0.51 4.01 4.43 3hudA1 ARG 271 H 0.04 0.03 0.09 -0.55 8.46 8.06 3hudA1 ARG 271 HA 0.01 0.33 0.96 -0.75 4.34 4.88 3hudA1 ARG 271 HB2 0.02 -0.09 -0.06 -0.04 1.90 1.73 3hudA1 ARG 271 HB3 0.03 0.21 -0.04 -0.04 1.80 1.95 3hudA1 ARG 271 HG2 0.05 -0.10 -0.14 -0.04 1.67 1.44 3hudA1 ARG 271 HG3 0.04 -0.19 0.04 -0.04 1.67 1.52 3hudA1 ARG 271 HD2 0.05 0.15 -0.09 -0.04 3.22 3.28 3hudA1 ARG 271 HD3 0.06 0.00 -0.07 -0.04 3.22 3.18 3hudA1 LEU 272 H 0.01 0.30 0.11 -0.55 8.37 8.24 3hudA1 LEU 272 HA 0.02 0.09 0.22 -0.75 4.35 3.93 3hudA1 LEU 272 HB2 0.01 0.10 0.11 -0.04 1.64 1.81 3hudA1 LEU 272 HB3 0.01 -0.00 0.03 -0.04 1.64 1.64 3hudA1 LEU 272 HG 0.03 -0.05 -0.09 -0.04 1.64 1.48 3hudA1 LEU 272 HD13 0.01 0.00 -0.22 -0.04 0.93 0.68 3hudA1 LEU 272 HD23 0.01 0.08 -0.16 -0.04 0.89 0.78 3hudA1 ASP 273 H 0.01 0.07 -0.23 -0.55 8.40 7.71 3hudA1 ASP 273 HA 0.00 0.19 0.61 -0.75 4.63 4.69 3hudA1 ASP 273 HB2 0.00 0.01 0.00 -0.04 2.71 2.68 3hudA1 ASP 273 HB3 0.01 0.09 0.07 -0.04 2.70 2.82 3hudA1 THR 274 H -0.00 0.16 0.06 -0.55 8.28 7.95 3hudA1 THR 274 HA -0.15 0.00 0.39 -0.75 4.39 3.88 3hudA1 THR 274 HB -0.10 0.02 0.00 -0.04 4.32 4.20 3hudA1 THR 274 HG23 0.07 0.01 0.02 -0.04 1.22 1.28 3hudA1 MET 275 H -0.00 0.32 -0.52 -0.55 8.47 7.72 3hudA1 MET 275 HA 0.04 0.04 0.35 -0.75 4.52 4.20 3hudA1 MET 275 HB2 0.06 0.07 -0.12 -0.04 2.15 2.12 3hudA1 MET 275 HB3 0.20 0.08 -0.16 -0.04 2.03 2.11 3hudA1 MET 275 HG2 0.11 0.04 -0.02 -0.04 2.63 2.71 3hudA1 MET 275 HG3 0.04 -0.15 -0.08 -0.04 2.56 2.33 3hudA1 MET 275 HE3 0.01 -0.00 -0.29 -0.04 2.10 1.78 3hudA1 MET 276 H -0.03 0.47 -0.26 -0.55 8.47 8.11 3hudA1 MET 276 HA -0.10 0.15 0.64 -0.75 4.52 4.45 3hudA1 MET 276 HB2 -0.03 0.20 0.25 -0.04 2.15 2.54 3hudA1 MET 276 HB3 -0.07 -0.05 -0.04 -0.04 2.03 1.83 3hudA1 MET 276 HG2 0.02 0.00 0.01 -0.04 2.63 2.62 3hudA1 MET 276 HG3 -0.02 -0.01 0.06 -0.04 2.56 2.55 3hudA1 MET 276 HE3 -0.20 -0.01 -0.07 -0.04 2.10 1.78 3hudA1 ALA 277 H -0.14 0.26 0.03 -0.55 8.40 8.00 3hudA1 ALA 277 HA -0.11 0.03 0.34 -0.75 4.34 3.85 3hudA1 ALA 277 HB3 -0.25 0.00 0.05 -0.04 1.41 1.17 3hudA1 SER 278 H -0.42 0.60 -0.20 -0.55 8.46 7.89 3hudA1 SER 278 HA -0.17 0.00 0.21 -0.75 4.49 3.78 3hudA1 SER 278 HB2 -0.46 -0.08 -0.08 -0.04 3.95 3.29 3hudA1 SER 278 HB3 -0.27 0.26 0.07 -0.04 3.93 3.95 3hudA1 LEU 279 H -0.20 0.33 -0.77 -0.55 8.37 7.18 3hudA1 LEU 279 HA -0.29 0.14 0.72 -0.75 4.35 4.17 3hudA1 LEU 279 HB2 -0.59 0.08 0.07 -0.04 1.64 1.16 3hudA1 LEU 279 HB3 -0.42 -0.00 0.09 -0.04 1.64 1.27 3hudA1 LEU 279 HG -1.87 -0.04 -0.07 -0.04 1.64 -0.39 3hudA1 LEU 279 HD13 -0.50 -0.01 -0.15 -0.04 0.93 0.22 3hudA1 LEU 279 HD23 -0.55 0.01 -0.09 -0.04 0.89 0.23 3hudA1 LEU 280 H -0.17 0.50 0.11 -0.55 8.37 8.26 3hudA1 LEU 280 HA -0.14 0.09 0.34 -0.75 4.35 3.88 3hudA1 LEU 280 HB2 -0.09 -0.05 0.12 -0.04 1.64 1.58 3hudA1 LEU 280 HB3 -0.08 -0.03 0.05 -0.04 1.64 1.53 3hudA1 LEU 280 HG -0.15 0.10 0.05 -0.04 1.64 1.61 3hudA1 LEU 280 HD13 -0.07 -0.05 -0.06 -0.04 0.93 0.71 3hudA1 LEU 280 HD23 -0.12 0.00 -0.01 -0.04 0.89 0.72 3hudA1 CYS 281 H -0.05 0.40 -0.24 -0.55 8.50 8.07 3hudA1 CYS 281 HA -0.02 0.15 0.53 -0.75 4.58 4.49 3hudA1 CYS 281 HB2 0.08 -0.07 -0.02 -0.04 2.97 2.92 3hudA1 CYS 281 HB3 0.10 -0.08 -0.04 -0.04 2.97 2.91 3hudA1 CYS 282 H -0.06 0.28 -0.41 -0.55 8.50 7.76 3hudA1 CYS 282 HA -0.01 0.01 0.70 -0.75 4.58 4.53 3hudA1 CYS 282 HB2 -0.05 -0.01 0.06 -0.04 2.97 2.94 3hudA1 CYS 282 HB3 -0.02 -0.07 -0.11 -0.04 2.97 2.73 3hudA1 HIS 283 H 0.02 0.56 0.05 -0.55 8.41 8.49 3hudA1 HIS 283 HA -0.05 0.35 0.68 -0.75 4.63 4.85 3hudA1 HIS 283 HB2 -0.07 0.21 -0.10 -0.04 3.26 3.26 3hudA1 HIS 283 HB3 -0.08 -0.17 0.02 -0.04 3.20 2.93 3hudA1 HIS 283 HD2 -0.04 0.18 -0.26 -0.04 6.97 6.81 3hudA1 HIS 283 HE1 -0.03 -0.08 -0.02 -0.04 7.75 7.57 3hudA1 GLU 284 H -0.37 0.34 0.28 -0.55 8.60 8.29 3hudA1 GLU 284 HA -0.11 0.06 0.30 -0.75 4.29 3.79 3hudA1 GLU 284 HB2 -0.21 0.07 0.18 -0.04 2.09 2.09 3hudA1 GLU 284 HB3 -0.31 0.00 0.12 -0.04 1.99 1.76 3hudA1 GLU 284 HG2 -0.09 -0.00 0.04 -0.04 2.34 2.25 3hudA1 GLU 284 HG3 -0.11 -0.04 0.05 -0.04 2.34 2.20 3hudA1 ALA 285 H 0.21 0.09 -0.43 -0.55 8.40 7.72 3hudA1 ALA 285 HA 0.01 0.23 0.66 -0.75 4.34 4.49 3hudA1 ALA 285 HB3 0.08 -0.01 0.01 -0.04 1.41 1.45 3hudA1 CYS 286 H 0.05 0.56 0.09 -0.55 8.50 8.66 3hudA1 CYS 286 HA -0.01 0.13 0.53 -0.75 4.58 4.48 3hudA1 CYS 286 HB2 -0.07 -0.01 0.12 -0.04 2.97 2.97 3hudA1 CYS 286 HB3 -0.03 0.10 -0.06 -0.04 2.97 2.94 3hudA1 GLY 287 H -0.01 0.38 0.16 -0.55 8.43 8.41 3hudA1 GLY 287 HA2 -0.13 0.30 0.52 -0.51 4.01 4.20 3hudA1 GLY 287 HA3 -0.05 -0.16 0.26 -0.51 4.01 3.55 3hudA1 THR 288 H -0.00 0.27 0.29 -0.55 8.28 8.29 3hudA1 THR 288 HA 0.06 0.23 0.77 -0.75 4.39 4.69 3hudA1 THR 288 HB 0.45 -0.07 0.12 -0.04 4.32 4.79 3hudA1 THR 288 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 3hudA1 SER 289 H 0.09 0.55 0.35 -0.55 8.46 8.91 3hudA1 SER 289 HA -0.09 0.27 1.08 -0.75 4.49 5.00 3hudA1 SER 289 HB2 -0.03 0.03 -0.05 -0.04 3.95 3.85 3hudA1 SER 289 HB3 0.28 -0.11 0.06 -0.04 3.93 4.12 3hudA1 VAL 290 H -0.24 0.50 0.29 -0.55 8.24 8.24 3hudA1 VAL 290 HA -0.02 0.23 0.79 -0.75 4.13 4.38 3hudA1 VAL 290 HB -0.23 -0.08 0.06 -0.04 2.12 1.83 3hudA1 VAL 290 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.68 3hudA1 VAL 290 HG23 -0.13 0.03 -0.26 -0.04 0.95 0.55 3hudA1 ILE 291 H -0.04 0.64 0.38 -0.55 8.25 8.68 3hudA1 ILE 291 HA 0.04 -0.03 0.70 -0.75 4.18 4.13 3hudA1 ILE 291 HB -0.13 -0.01 0.21 -0.04 1.89 1.92 3hudA1 ILE 291 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.39 3hudA1 ILE 291 HG13 -0.08 0.12 -0.01 -0.04 1.21 1.20 3hudA1 ILE 291 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.70 3hudA1 ILE 291 HD13 -0.66 -0.00 -0.07 -0.04 0.88 0.11 3hudA1 VAL 292 H 0.08 0.10 0.27 -0.55 8.24 8.13 3hudA1 VAL 292 HA 0.06 0.23 0.81 -0.75 4.13 4.48 3hudA1 VAL 292 HB 0.11 -0.02 -0.11 -0.04 2.12 2.06 3hudA1 VAL 292 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 3hudA1 VAL 292 HG23 0.17 0.05 -0.26 -0.04 0.95 0.86 3hudA1 GLY 293 H 0.07 0.16 0.27 -0.55 8.43 8.38 3hudA1 GLY 293 HA2 0.09 0.03 0.51 -0.51 4.01 4.13 3hudA1 GLY 293 HA3 0.08 -0.16 0.17 -0.51 4.01 3.60 3hudA1 VAL 294 H 0.11 0.08 0.12 -0.55 8.24 8.00 3hudA1 VAL 294 HA 0.03 0.10 0.41 -0.75 4.13 3.92 3hudA1 VAL 294 HB 0.18 -0.11 0.17 -0.04 2.12 2.32 3hudA1 VAL 294 HG13 0.08 0.04 -0.06 -0.04 0.97 0.99 3hudA1 VAL 294 HG23 0.08 0.01 0.01 -0.04 0.95 1.00 3hudA1 PRO 295 HA -0.05 0.28 0.46 -0.51 4.44 4.63 3hudA1 PRO 295 HB2 -0.03 0.14 0.02 -0.04 2.28 2.37 3hudA1 PRO 295 HB3 -0.02 -0.12 -0.07 -0.04 2.02 1.77 3hudA1 PRO 295 HG2 -0.03 0.07 -0.06 -0.04 2.03 1.97 3hudA1 PRO 295 HG3 -0.04 -0.00 0.00 -0.04 2.03 1.95 3hudA1 PRO 295 HD2 -0.01 0.03 0.19 -0.04 3.68 3.84 3hudA1 PRO 295 HD3 -0.01 0.32 0.24 -0.04 3.65 4.15 3hudA1 PRO 296 HA -0.10 0.08 0.65 -0.51 4.44 4.57 3hudA1 PRO 296 HB2 -0.03 0.03 -0.00 -0.04 2.28 2.24 3hudA1 PRO 296 HB3 -0.04 0.06 0.11 -0.04 2.02 2.10 3hudA1 PRO 296 HG2 -0.02 -0.10 0.12 -0.04 2.03 1.98 3hudA1 PRO 296 HG3 -0.07 0.08 0.10 -0.04 2.03 2.10 3hudA1 PRO 296 HD2 -0.03 -0.02 0.20 -0.04 3.68 3.79 3hudA1 PRO 296 HD3 -0.04 0.28 0.26 -0.04 3.65 4.11 3hudA1 ALA 297 H -0.04 0.29 0.29 -0.55 8.40 8.40 3hudA1 ALA 297 HA -0.01 -0.04 0.42 -0.75 4.34 3.95 3hudA1 ALA 297 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 3hudA1 SER 298 H -0.01 0.07 0.14 -0.55 8.46 8.11 3hudA1 SER 298 HA -0.01 -0.05 0.40 -0.75 4.49 4.07 3hudA1 SER 298 HB2 -0.00 0.07 -0.06 -0.04 3.95 3.92 3hudA1 SER 298 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.96 3hudA1 GLN 299 H -0.01 0.30 0.06 -0.55 8.47 8.27 3hudA1 GLN 299 HA -0.00 0.04 0.41 -0.75 4.36 4.05 3hudA1 GLN 299 HB2 -0.01 0.18 -0.40 -0.04 2.15 1.87 3hudA1 GLN 299 HB3 -0.01 -0.12 -0.08 -0.04 2.02 1.78 3hudA1 GLN 299 HG2 -0.00 -0.09 0.12 -0.04 2.40 2.39 3hudA1 GLN 299 HG3 -0.00 0.31 0.27 -0.04 2.39 2.92 3hudA1 GLN 299 HE21 -0.01 -0.08 0.00 -0.04 6.97 6.84 3hudA1 GLN 299 HE22 -0.01 0.15 0.03 -0.04 7.69 7.82 3hudA1 ASN 300 H 0.00 0.21 0.14 -0.55 8.53 8.34 3hudA1 ASN 300 HA -0.00 0.21 1.06 -0.75 4.76 5.28 3hudA1 ASN 300 HB2 0.01 -0.02 -0.03 -0.04 2.88 2.80 3hudA1 ASN 300 HB3 0.01 0.11 0.02 -0.04 2.79 2.89 3hudA1 ASN 300 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.95 3hudA1 ASN 300 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 3hudA1 LEU 301 H 0.03 0.15 0.15 -0.55 8.37 8.15 3hudA1 LEU 301 HA 0.05 0.10 0.57 -0.75 4.35 4.31 3hudA1 LEU 301 HB2 0.10 -0.01 0.09 -0.04 1.64 1.78 3hudA1 LEU 301 HB3 0.17 0.04 -0.17 -0.04 1.64 1.64 3hudA1 LEU 301 HG 0.07 -0.04 -0.04 -0.04 1.64 1.59 3hudA1 LEU 301 HD13 0.30 -0.01 -0.12 -0.04 0.93 1.06 3hudA1 LEU 301 HD23 0.08 0.04 0.02 -0.04 0.89 1.00 3hudA1 SER 302 H 0.04 0.17 0.12 -0.55 8.46 8.24 3hudA1 SER 302 HA 0.04 0.24 1.05 -0.75 4.49 5.07 3hudA1 SER 302 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 3hudA1 SER 302 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 3hudA1 ILE 303 H 0.05 0.30 0.13 -0.55 8.25 8.18 3hudA1 ILE 303 HA -0.02 0.18 1.02 -0.75 4.18 4.60 3hudA1 ILE 303 HB -0.11 0.02 -0.01 -0.04 1.89 1.75 3hudA1 ILE 303 HG12 0.10 -0.02 -0.22 -0.04 1.49 1.31 3hudA1 ILE 303 HG13 -0.01 0.01 -0.77 -0.04 1.21 0.39 3hudA1 ILE 303 HG23 0.21 0.01 -0.28 -0.04 0.93 0.83 3hudA1 ILE 303 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 3hudA1 ASN 304 H -0.04 0.17 0.15 -0.55 8.53 8.26 3hudA1 ASN 304 HA -0.01 0.21 0.67 -0.75 4.76 4.87 3hudA1 ASN 304 HB2 -0.02 0.06 0.07 -0.04 2.88 2.95 3hudA1 ASN 304 HB3 -0.04 -0.01 0.20 -0.04 2.79 2.90 3hudA1 ASN 304 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 3hudA1 ASN 304 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 3hudA1 PRO 305 HA -0.00 0.10 0.36 -0.51 4.44 4.38 3hudA1 PRO 305 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 3hudA1 PRO 305 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 3hudA1 PRO 305 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 3hudA1 PRO 305 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 3hudA1 PRO 305 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 3hudA1 PRO 305 HD3 0.00 0.26 0.36 -0.04 3.65 4.24 3hudA1 MET 306 H -0.03 0.09 -0.41 -0.55 8.47 7.58 3hudA1 MET 306 HA -0.02 0.09 0.51 -0.75 4.52 4.34 3hudA1 MET 306 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.11 3hudA1 MET 306 HB3 -0.03 0.07 -0.01 -0.04 2.03 2.01 3hudA1 MET 306 HG2 -0.02 -0.03 0.01 -0.04 2.63 2.55 3hudA1 MET 306 HG3 -0.02 0.02 0.02 -0.04 2.56 2.54 3hudA1 MET 306 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 3hudA1 LEU 307 H -0.06 0.41 -0.09 -0.55 8.37 8.08 3hudA1 LEU 307 HA -0.09 0.09 0.38 -0.75 4.35 3.97 3hudA1 LEU 307 HB2 -0.12 0.12 0.10 -0.04 1.64 1.70 3hudA1 LEU 307 HB3 -0.18 0.06 -0.02 -0.04 1.64 1.46 3hudA1 LEU 307 HG -0.13 0.06 0.03 -0.04 1.64 1.56 3hudA1 LEU 307 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.82 3hudA1 LEU 307 HD23 -0.15 -0.03 0.04 -0.04 0.89 0.71 3hudA1 LEU 308 H -0.05 0.18 -0.49 -0.55 8.37 7.46 3hudA1 LEU 308 HA -0.05 0.25 0.94 -0.75 4.35 4.72 3hudA1 LEU 308 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 3hudA1 LEU 308 HB3 0.01 0.14 0.05 -0.04 1.64 1.79 3hudA1 LEU 308 HG -0.05 -0.12 -0.17 -0.04 1.64 1.25 3hudA1 LEU 308 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 3hudA1 LEU 308 HD23 -0.16 0.04 -0.28 -0.04 0.89 0.45 3hudA1 LEU 309 H -0.02 0.22 0.06 -0.55 8.37 8.08 3hudA1 LEU 309 HA -0.01 0.05 0.35 -0.75 4.35 3.99 3hudA1 LEU 309 HB2 -0.01 0.02 0.15 -0.04 1.64 1.76 3hudA1 LEU 309 HB3 -0.02 0.01 0.17 -0.04 1.64 1.77 3hudA1 LEU 309 HG -0.01 0.06 -0.12 -0.04 1.64 1.52 3hudA1 LEU 309 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 3hudA1 LEU 309 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.80 3hudA1 THR 310 H -0.03 0.18 -0.24 -0.55 8.28 7.65 3hudA1 THR 310 HA -0.01 -0.01 0.43 -0.75 4.39 4.05 3hudA1 THR 310 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 3hudA1 THR 310 HG23 -0.03 -0.02 0.04 -0.04 1.22 1.17 3hudA1 GLY 311 H -0.02 0.15 -0.41 -0.55 8.43 7.60 3hudA1 GLY 311 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.65 3hudA1 GLY 311 HA3 -0.00 0.18 0.78 -0.51 4.01 4.46 3hudA1 ARG 312 H -0.04 0.10 0.05 -0.55 8.46 8.01 3hudA1 ARG 312 HA -0.02 0.13 0.19 -0.75 4.34 3.88 3hudA1 ARG 312 HB2 -0.10 -0.06 0.04 -0.04 1.90 1.73 3hudA1 ARG 312 HB3 -0.09 -0.02 -0.19 -0.04 1.80 1.46 3hudA1 ARG 312 HG2 -0.08 -0.06 -0.26 -0.04 1.67 1.23 3hudA1 ARG 312 HG3 -0.08 0.12 0.06 -0.04 1.67 1.73 3hudA1 ARG 312 HD2 -0.18 0.05 -0.02 -0.04 3.22 3.03 3hudA1 ARG 312 HD3 -0.18 -0.05 -0.14 -0.04 3.22 2.81 3hudA1 THR 313 H 0.02 0.43 0.23 -0.55 8.28 8.41 3hudA1 THR 313 HA 0.07 0.09 0.86 -0.75 4.39 4.65 3hudA1 THR 313 HB 0.06 -0.05 0.09 -0.04 4.32 4.37 3hudA1 THR 313 HG23 0.03 0.04 0.01 -0.04 1.22 1.26 3hudA1 TRP 314 H 0.21 0.19 0.15 -0.55 7.97 7.98 3hudA1 TRP 314 HA -0.04 0.14 0.92 -0.75 4.62 4.88 3hudA1 TRP 314 HB2 -0.03 0.02 -0.03 -0.04 3.23 3.15 3hudA1 TRP 314 HB3 -0.03 -0.04 0.03 -0.04 3.23 3.15 3hudA1 TRP 314 HD1 -0.05 0.10 0.06 -0.04 7.22 7.29 3hudA1 TRP 314 HE1 -0.06 -0.03 -0.10 -0.04 10.20 9.97 3hudA1 TRP 314 HE3 -0.03 0.02 -0.08 -0.04 7.59 7.46 3hudA1 TRP 314 HZ2 -0.05 0.00 -0.13 -0.04 7.44 7.23 3hudA1 TRP 314 HZ3 -0.03 -0.03 -0.11 -0.04 7.13 6.92 3hudA1 TRP 314 HH2 -0.03 -0.07 -0.13 -0.04 7.19 6.91 3hudA1 LYS 315 H 0.12 0.57 0.33 -0.55 8.42 8.88 3hudA1 LYS 315 HA -0.10 0.08 0.53 -0.75 4.32 4.07 3hudA1 LYS 315 HB2 -0.04 -0.10 0.22 -0.04 1.87 1.92 3hudA1 LYS 315 HB3 0.00 0.12 -0.08 -0.04 1.79 1.79 3hudA1 LYS 315 HG2 0.02 0.14 -0.08 -0.04 1.46 1.50 3hudA1 LYS 315 HG3 -0.02 -0.05 -0.15 -0.04 1.46 1.20 3hudA1 LYS 315 HD2 0.03 -0.03 -0.27 -0.04 1.69 1.39 3hudA1 LYS 315 HD3 0.02 0.06 -0.17 -0.04 1.68 1.55 3hudA1 LYS 315 HE2 -0.02 0.05 -0.11 -0.04 2.99 2.88 3hudA1 LYS 315 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.84 3hudA1 GLY 316 H -0.08 0.39 0.26 -0.55 8.43 8.45 3hudA1 GLY 316 HA2 -0.05 0.07 0.49 -0.51 4.01 4.01 3hudA1 GLY 316 HA3 -0.10 0.03 0.45 -0.51 4.01 3.87 3hudA1 ALA 317 H -0.02 0.40 0.22 -0.55 8.40 8.46 3hudA1 ALA 317 HA -0.04 0.04 0.30 -0.75 4.34 3.88 3hudA1 ALA 317 HB3 -0.00 0.06 -0.06 -0.04 1.41 1.37 3hudA1 VAL 318 H 0.06 0.20 0.12 -0.55 8.24 8.06 3hudA1 VAL 318 HA 0.16 0.11 0.64 -0.75 4.13 4.27 3hudA1 VAL 318 HB 0.20 -0.00 0.06 -0.04 2.12 2.33 3hudA1 VAL 318 HG13 0.19 0.01 -0.02 -0.04 0.97 1.11 3hudA1 VAL 318 HG23 0.12 0.01 -0.07 -0.04 0.95 0.97 3hudA1 TYR 319 H 0.27 0.13 0.12 -0.55 8.29 8.26 3hudA1 TYR 319 HA 0.15 -0.01 0.29 -0.75 4.56 4.23 3hudA1 TYR 319 HB2 -0.18 -0.05 -0.45 -0.04 3.06 2.34 3hudA1 TYR 319 HB3 -0.03 0.13 0.23 -0.04 2.98 3.28 3hudA1 TYR 319 HD2 -0.13 -0.03 -0.05 -0.04 7.15 6.91 3hudA1 TYR 319 HE2 -0.11 0.13 0.03 -0.04 6.85 6.86 3hudA1 GLY 320 H 0.13 0.07 -0.27 -0.55 8.43 7.82 3hudA1 GLY 320 HA2 -0.02 0.06 0.05 -0.51 4.01 3.59 3hudA1 GLY 320 HA3 -0.04 0.17 0.18 -0.51 4.01 3.81 3hudA1 GLY 321 H 0.02 0.21 -0.73 -0.55 8.43 7.39 3hudA1 GLY 321 HA2 -0.03 -0.07 0.14 -0.51 4.01 3.53 3hudA1 GLY 321 HA3 -0.14 0.15 0.39 -0.51 4.01 3.91 3hudA1 PHE 322 H -0.01 0.50 -0.23 -0.55 8.34 8.05 3hudA1 PHE 322 HA -0.05 0.11 0.40 -0.75 4.62 4.32 3hudA1 PHE 322 HB2 -0.14 0.05 -0.01 -0.04 3.15 3.01 3hudA1 PHE 322 HB3 -0.16 -0.08 -0.22 -0.04 3.06 2.55 3hudA1 PHE 322 HD2 0.02 -0.03 -0.09 -0.04 7.28 7.14 3hudA1 PHE 322 HE2 0.13 -0.01 -0.05 -0.04 7.38 7.40 3hudA1 PHE 322 HZ 0.29 0.01 -0.11 -0.04 7.32 7.46 3hudA1 LYS 323 H 0.10 0.21 0.14 -0.55 8.42 8.32 3hudA1 LYS 323 HA -0.06 0.10 0.65 -0.75 4.32 4.26 3hudA1 LYS 323 HB2 0.01 0.06 0.22 -0.04 1.87 2.12 3hudA1 LYS 323 HB3 -0.03 -0.16 0.09 -0.04 1.79 1.66 3hudA1 LYS 323 HG2 -0.01 -0.07 0.09 -0.04 1.46 1.42 3hudA1 LYS 323 HG3 0.01 0.13 -0.02 -0.04 1.46 1.54 3hudA1 LYS 323 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 3hudA1 LYS 323 HD3 -0.01 -0.10 0.05 -0.04 1.68 1.59 3hudA1 LYS 323 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 3hudA1 LYS 323 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 3hudA1 SER 324 H -0.22 0.34 0.19 -0.55 8.46 8.22 3hudA1 SER 324 HA -0.53 0.06 0.28 -0.75 4.49 3.54 3hudA1 SER 324 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.91 3hudA1 SER 324 HB3 -0.12 0.09 0.15 -0.04 3.93 4.01 3hudA1 LYS 325 H -0.07 0.10 -0.03 -0.55 8.42 7.87 3hudA1 LYS 325 HA -0.04 0.08 0.33 -0.75 4.32 3.92 3hudA1 LYS 325 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.86 3hudA1 LYS 325 HB3 -0.03 0.04 -0.03 -0.04 1.79 1.73 3hudA1 LYS 325 HG2 -0.02 -0.01 0.10 -0.04 1.46 1.49 3hudA1 LYS 325 HG3 -0.02 0.08 0.03 -0.04 1.46 1.50 3hudA1 LYS 325 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 3hudA1 LYS 325 HD3 -0.02 0.01 0.04 -0.04 1.68 1.66 3hudA1 LYS 325 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.86 3hudA1 LYS 325 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.94 3hudA1 GLU 326 H -0.05 0.06 -0.23 -0.55 8.60 7.83 3hudA1 GLU 326 HA -0.03 0.17 0.84 -0.75 4.29 4.52 3hudA1 GLU 326 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 3hudA1 GLU 326 HB3 -0.02 0.02 0.00 -0.04 1.99 1.96 3hudA1 GLU 326 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 3hudA1 GLU 326 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.19 3hudA1 GLY 327 H -0.08 1.01 0.14 -0.55 8.43 8.95 3hudA1 GLY 327 HA2 -0.09 0.04 0.42 -0.51 4.01 3.88 3hudA1 GLY 327 HA3 -0.14 -0.00 0.24 -0.51 4.01 3.60 3hudA1 ILE 328 H -0.15 0.61 0.01 -0.55 8.25 8.18 3hudA1 ILE 328 HA -0.16 -0.07 0.20 -0.75 4.18 3.40 3hudA1 ILE 328 HB -0.06 0.13 0.06 -0.04 1.89 1.97 3hudA1 ILE 328 HG12 -0.12 -0.07 -0.02 -0.04 1.49 1.24 3hudA1 ILE 328 HG13 -0.20 0.07 0.06 -0.04 1.21 1.09 3hudA1 ILE 328 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 3hudA1 ILE 328 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.82 3hudA1 PRO 329 HA -0.02 -0.00 0.45 -0.51 4.44 4.35 3hudA1 PRO 329 HB2 -0.03 0.08 0.08 -0.04 2.28 2.37 3hudA1 PRO 329 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 3hudA1 PRO 329 HG2 -0.03 0.20 0.11 -0.04 2.03 2.27 3hudA1 PRO 329 HG3 -0.02 0.20 0.13 -0.04 2.03 2.30 3hudA1 PRO 329 HD2 -0.06 0.06 -0.67 -0.04 3.68 2.97 3hudA1 PRO 329 HD3 -0.05 0.05 -0.00 -0.04 3.65 3.61 3hudA1 LYS 330 H -0.05 0.38 -0.25 -0.55 8.42 7.94 3hudA1 LYS 330 HA -0.02 -0.01 0.31 -0.75 4.32 3.84 3hudA1 LYS 330 HB2 -0.07 0.28 0.24 -0.04 1.87 2.28 3hudA1 LYS 330 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.67 3hudA1 LYS 330 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 3hudA1 LYS 330 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 3hudA1 LYS 330 HD2 -0.00 -0.09 0.04 -0.04 1.69 1.60 3hudA1 LYS 330 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 3hudA1 LYS 330 HE2 0.03 0.04 -0.05 -0.04 2.99 2.98 3hudA1 LYS 330 HE3 0.02 0.00 -0.12 -0.04 2.99 2.85 3hudA1 LEU 331 H -0.12 0.58 0.03 -0.55 8.37 8.31 3hudA1 LEU 331 HA 0.05 0.01 0.31 -0.75 4.35 3.97 3hudA1 LEU 331 HB2 -0.22 0.15 0.04 -0.04 1.64 1.58 3hudA1 LEU 331 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.45 3hudA1 LEU 331 HG -0.58 -0.01 -0.08 -0.04 1.64 0.92 3hudA1 LEU 331 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.84 3hudA1 LEU 331 HD23 -0.18 0.02 -0.07 -0.04 0.89 0.61 3hudA1 VAL 332 H -0.01 0.59 -0.41 -0.55 8.24 7.86 3hudA1 VAL 332 HA 0.06 -0.02 0.57 -0.75 4.13 3.98 3hudA1 VAL 332 HB 0.00 0.25 0.21 -0.04 2.12 2.55 3hudA1 VAL 332 HG13 0.04 -0.05 -0.01 -0.04 0.97 0.91 3hudA1 VAL 332 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.85 3hudA1 ALA 333 H -0.00 0.55 0.14 -0.55 8.40 8.55 3hudA1 ALA 333 HA -0.02 -0.07 0.37 -0.75 4.34 3.87 3hudA1 ALA 333 HB3 -0.02 0.04 0.15 -0.04 1.41 1.55 3hudA1 ASP 334 H 0.00 0.43 -0.35 -0.55 8.40 7.93 3hudA1 ASP 334 HA -0.10 0.08 0.47 -0.75 4.63 4.33 3hudA1 ASP 334 HB2 0.12 0.07 -0.01 -0.04 2.71 2.84 3hudA1 ASP 334 HB3 -0.04 -0.03 -0.05 -0.04 2.70 2.53 3hudA1 PHE 335 H -0.02 0.38 -0.28 -0.55 8.34 7.86 3hudA1 PHE 335 HA -1.07 -0.01 0.45 -0.75 4.62 3.24 3hudA1 PHE 335 HB2 -0.12 0.00 0.17 -0.04 3.15 3.16 3hudA1 PHE 335 HB3 -0.15 0.12 0.29 -0.04 3.06 3.28 3hudA1 PHE 335 HD2 -0.20 0.03 0.01 -0.04 7.28 7.09 3hudA1 PHE 335 HE2 -0.06 -0.13 0.03 -0.04 7.38 7.18 3hudA1 PHE 335 HZ -0.05 -0.03 -0.03 -0.04 7.32 7.16 3hudA1 MET 336 H -0.04 0.55 -0.01 -0.55 8.47 8.42 3hudA1 MET 336 HA -0.37 -0.00 0.26 -0.75 4.52 3.65 3hudA1 MET 336 HB2 -0.07 0.14 0.16 -0.04 2.15 2.34 3hudA1 MET 336 HB3 -0.10 -0.01 0.01 -0.04 2.03 1.89 3hudA1 MET 336 HG2 0.04 -0.05 0.05 -0.04 2.63 2.63 3hudA1 MET 336 HG3 -0.00 -0.08 -0.05 -0.04 2.56 2.39 3hudA1 MET 336 HE3 -0.11 0.01 -0.01 -0.04 2.10 1.95 3hudA1 ALA 337 H -0.16 0.46 -0.20 -0.55 8.40 7.95 3hudA1 ALA 337 HA -0.11 0.01 0.34 -0.75 4.34 3.82 3hudA1 ALA 337 HB3 -0.09 0.01 0.09 -0.04 1.41 1.37 3hudA1 LYS 338 H -0.29 0.29 -0.89 -0.55 8.42 6.97 3hudA1 LYS 338 HA -0.30 0.03 0.30 -0.75 4.32 3.60 3hudA1 LYS 338 HB2 -0.16 0.01 -0.13 -0.04 1.87 1.55 3hudA1 LYS 338 HB3 -0.11 0.11 0.25 -0.04 1.79 2.00 3hudA1 LYS 338 HG2 -0.10 -0.02 0.13 -0.04 1.46 1.43 3hudA1 LYS 338 HG3 -0.19 -0.02 0.08 -0.04 1.46 1.30 3hudA1 LYS 338 HD2 -0.09 0.00 0.03 -0.04 1.69 1.59 3hudA1 LYS 338 HD3 -0.09 -0.06 0.02 -0.04 1.68 1.51 3hudA1 LYS 338 HE2 -0.19 -0.01 0.03 -0.04 2.99 2.77 3hudA1 LYS 338 HE3 -0.14 0.06 0.01 -0.04 2.99 2.87 3hudA1 LYS 339 H -0.34 0.44 0.04 -0.55 8.42 8.01 3hudA1 LYS 339 HA -0.07 0.19 0.66 -0.75 4.32 4.35 3hudA1 LYS 339 HB2 -0.27 0.21 0.09 -0.04 1.87 1.86 3hudA1 LYS 339 HB3 0.03 -0.06 -0.03 -0.04 1.79 1.69 3hudA1 LYS 339 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 3hudA1 LYS 339 HG3 -0.09 -0.01 -0.18 -0.04 1.46 1.14 3hudA1 LYS 339 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 3hudA1 LYS 339 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 3hudA1 LYS 339 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 3hudA1 LYS 339 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 3hudA1 PHE 340 H -0.43 0.28 0.06 -0.55 8.34 7.70 3hudA1 PHE 340 HA 0.04 0.19 0.51 -0.75 4.62 4.61 3hudA1 PHE 340 HB2 0.02 -0.11 0.08 -0.04 3.15 3.10 3hudA1 PHE 340 HB3 0.08 0.16 -0.06 -0.04 3.06 3.19 3hudA1 PHE 340 HD2 -0.16 0.01 -0.41 -0.04 7.28 6.68 3hudA1 PHE 340 HE2 -0.30 -0.05 -0.15 -0.04 7.38 6.84 3hudA1 PHE 340 HZ -0.20 0.18 -0.05 -0.04 7.32 7.21 3hudA1 SER 341 H 0.25 0.25 0.11 -0.55 8.46 8.52 3hudA1 SER 341 HA 0.26 0.22 0.98 -0.75 4.49 5.20 3hudA1 SER 341 HB2 0.07 0.17 -0.17 -0.04 3.95 3.98 3hudA1 SER 341 HB3 0.09 0.03 0.00 -0.04 3.93 4.02 3hudA1 LEU 342 H 0.22 0.23 0.13 -0.55 8.37 8.41 3hudA1 LEU 342 HA -0.04 0.17 0.69 -0.75 4.35 4.42 3hudA1 LEU 342 HB2 -0.20 0.04 0.08 -0.04 1.64 1.51 3hudA1 LEU 342 HB3 -0.13 -0.01 0.09 -0.04 1.64 1.55 3hudA1 LEU 342 HG -0.31 0.03 -0.02 -0.04 1.64 1.30 3hudA1 LEU 342 HD13 -0.37 -0.00 -0.15 -0.04 0.93 0.37 3hudA1 LEU 342 HD23 -0.53 0.00 -0.13 -0.04 0.89 0.19 3hudA1 ASP 343 H 0.09 0.11 -0.08 -0.55 8.40 7.97 3hudA1 ASP 343 HA 0.02 0.06 0.21 -0.75 4.63 4.18 3hudA1 ASP 343 HB2 0.05 0.00 0.03 -0.04 2.71 2.75 3hudA1 ASP 343 HB3 0.03 0.10 -0.04 -0.04 2.70 2.74 3hudA1 ALA 344 H 0.04 0.09 -0.45 -0.55 8.40 7.55 3hudA1 ALA 344 HA 0.02 0.14 0.44 -0.75 4.34 4.19 3hudA1 ALA 344 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 3hudA1 LEU 345 H 0.03 0.20 -0.14 -0.55 8.37 7.91 3hudA1 LEU 345 HA 0.02 0.06 0.47 -0.75 4.35 4.13 3hudA1 LEU 345 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 3hudA1 LEU 345 HB3 0.02 -0.16 0.03 -0.04 1.64 1.50 3hudA1 LEU 345 HG 0.06 0.01 -0.05 -0.04 1.64 1.62 3hudA1 LEU 345 HD13 0.10 0.00 0.00 -0.04 0.93 1.00 3hudA1 LEU 345 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 3hudA1 ILE 346 H -0.00 0.27 -0.09 -0.55 8.25 7.88 3hudA1 ILE 346 HA -0.00 -0.05 0.50 -0.75 4.18 3.88 3hudA1 ILE 346 HB -0.00 0.08 0.15 -0.04 1.89 2.07 3hudA1 ILE 346 HG12 -0.02 -0.09 -0.03 -0.04 1.49 1.31 3hudA1 ILE 346 HG13 -0.02 0.02 0.06 -0.04 1.21 1.23 3hudA1 ILE 346 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 3hudA1 ILE 346 HD13 -0.03 0.01 0.02 -0.04 0.88 0.85 3hudA1 THR 347 H 0.02 0.11 0.48 -0.55 8.28 8.34 3hudA1 THR 347 HA -0.09 0.33 0.99 -0.75 4.39 4.88 3hudA1 THR 347 HB -0.32 0.06 0.15 -0.04 4.32 4.17 3hudA1 THR 347 HG23 -0.05 0.07 -0.04 -0.04 1.22 1.16 3hudA1 HIS 348 H 0.10 0.28 0.26 -0.55 8.41 8.50 3hudA1 HIS 348 HA -0.02 0.24 0.70 -0.75 4.63 4.80 3hudA1 HIS 348 HB2 -0.04 -0.13 0.01 -0.04 3.26 3.06 3hudA1 HIS 348 HB3 -0.03 0.03 0.08 -0.04 3.20 3.24 3hudA1 HIS 348 HD2 -0.04 -0.14 -0.14 -0.04 6.97 6.61 3hudA1 HIS 348 HE1 -0.01 0.00 -0.08 -0.04 7.75 7.61 3hudA1 VAL 349 H 0.05 0.27 0.06 -0.55 8.24 8.07 3hudA1 VAL 349 HA 0.00 0.22 0.99 -0.75 4.13 4.59 3hudA1 VAL 349 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 3hudA1 VAL 349 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 3hudA1 VAL 349 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 3hudA1 LEU 350 H -0.03 0.37 0.17 -0.55 8.37 8.32 3hudA1 LEU 350 HA -0.02 0.21 0.90 -0.75 4.35 4.68 3hudA1 LEU 350 HB2 -0.06 -0.06 -0.00 -0.04 1.64 1.47 3hudA1 LEU 350 HB3 -0.06 0.06 0.03 -0.04 1.64 1.63 3hudA1 LEU 350 HG -0.03 0.06 0.03 -0.04 1.64 1.65 3hudA1 LEU 350 HD13 -0.03 -0.00 -0.22 -0.04 0.93 0.63 3hudA1 LEU 350 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.69 3hudA1 PRO 351 HA -0.07 0.14 0.72 -0.51 4.44 4.73 3hudA1 PRO 351 HB2 -0.03 0.00 0.10 -0.04 2.28 2.31 3hudA1 PRO 351 HB3 -0.02 0.11 0.12 -0.04 2.02 2.18 3hudA1 PRO 351 HG2 -0.05 -0.14 0.05 -0.04 2.03 1.85 3hudA1 PRO 351 HG3 -0.03 0.12 0.09 -0.04 2.03 2.17 3hudA1 PRO 351 HD2 -0.04 0.04 0.26 -0.04 3.68 3.90 3hudA1 PRO 351 HD3 -0.03 0.24 0.21 -0.04 3.65 4.03 3hudA1 PHE 352 H -0.06 0.77 0.26 -0.55 8.34 8.76 3hudA1 PHE 352 HA -0.28 -0.02 0.13 -0.75 4.62 3.70 3hudA1 PHE 352 HB2 -0.81 0.05 -0.12 -0.04 3.15 2.23 3hudA1 PHE 352 HB3 -0.15 0.03 0.11 -0.04 3.06 3.01 3hudA1 PHE 352 HD2 0.00 -0.01 -0.07 -0.04 7.28 7.17 3hudA1 PHE 352 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.23 3hudA1 PHE 352 HZ 0.04 -0.19 -0.33 -0.04 7.32 6.79 3hudA1 GLU 353 H -0.13 0.10 -0.35 -0.55 8.60 7.68 3hudA1 GLU 353 HA -0.49 0.07 0.25 -0.75 4.29 3.37 3hudA1 GLU 353 HB2 -0.11 0.01 0.06 -0.04 2.09 2.02 3hudA1 GLU 353 HB3 -0.14 0.04 0.09 -0.04 1.99 1.93 3hudA1 GLU 353 HG2 -0.09 0.06 0.03 -0.04 2.34 2.30 3hudA1 GLU 353 HG3 -0.28 -0.00 -0.02 -0.04 2.34 2.00 3hudA1 LYS 354 H -0.12 0.59 -0.26 -0.55 8.42 8.08 3hudA1 LYS 354 HA -0.08 0.13 0.67 -0.75 4.32 4.29 3hudA1 LYS 354 HB2 -0.07 0.15 0.13 -0.04 1.87 2.05 3hudA1 LYS 354 HB3 -0.06 -0.12 0.19 -0.04 1.79 1.76 3hudA1 LYS 354 HG2 -0.04 0.00 0.05 -0.04 1.46 1.44 3hudA1 LYS 354 HG3 -0.05 0.04 -0.03 -0.04 1.46 1.38 3hudA1 LYS 354 HD2 -0.06 -0.06 -0.03 -0.04 1.69 1.51 3hudA1 LYS 354 HD3 -0.04 0.02 0.06 -0.04 1.68 1.68 3hudA1 LYS 354 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 3hudA1 LYS 354 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 3hudA1 ILE 355 H -0.20 0.48 -0.49 -0.55 8.25 7.50 3hudA1 ILE 355 HA -0.09 -0.01 0.20 -0.75 4.18 3.52 3hudA1 ILE 355 HB -0.21 0.25 0.10 -0.04 1.89 1.99 3hudA1 ILE 355 HG12 -0.44 -0.04 -0.13 -0.04 1.49 0.84 3hudA1 ILE 355 HG13 -0.31 -0.07 0.02 -0.04 1.21 0.81 3hudA1 ILE 355 HG23 -0.23 0.02 -0.05 -0.04 0.93 0.63 3hudA1 ILE 355 HD13 -1.10 0.00 -0.03 -0.04 0.88 -0.29 3hudA1 ASN 356 H 0.00 0.22 -0.24 -0.55 8.53 7.97 3hudA1 ASN 356 HA 0.29 0.09 0.47 -0.75 4.76 4.86 3hudA1 ASN 356 HB2 0.04 0.05 0.09 -0.04 2.88 3.02 3hudA1 ASN 356 HB3 0.08 0.05 0.03 -0.04 2.79 2.91 3hudA1 ASN 356 HD21 0.11 0.21 0.13 -0.04 7.03 7.44 3hudA1 ASN 356 HD22 0.03 0.06 0.08 -0.04 7.74 7.86 3hudA1 GLU 357 H 0.01 0.22 -0.19 -0.55 8.60 8.10 3hudA1 GLU 357 HA 0.01 0.08 0.36 -0.75 4.29 3.99 3hudA1 GLU 357 HB2 -0.04 0.17 0.20 -0.04 2.09 2.38 3hudA1 GLU 357 HB3 -0.04 -0.00 0.02 -0.04 1.99 1.93 3hudA1 GLU 357 HG2 -0.00 0.01 0.02 -0.04 2.34 2.32 3hudA1 GLU 357 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 3hudA1 GLY 358 H -0.04 0.53 -0.16 -0.55 8.43 8.21 3hudA1 GLY 358 HA2 -0.17 0.02 0.38 -0.51 4.01 3.73 3hudA1 GLY 358 HA3 -0.16 0.08 0.24 -0.51 4.01 3.66 3hudA1 PHE 359 H 0.15 0.38 -0.34 -0.55 8.34 7.98 3hudA1 PHE 359 HA -0.12 -0.04 0.33 -0.75 4.62 4.04 3hudA1 PHE 359 HB2 0.06 0.08 0.21 -0.04 3.15 3.46 3hudA1 PHE 359 HB3 0.05 0.02 0.03 -0.04 3.06 3.12 3hudA1 PHE 359 HD2 -0.09 0.21 0.03 -0.04 7.28 7.38 3hudA1 PHE 359 HE2 -0.17 -0.04 -0.11 -0.04 7.38 7.02 3hudA1 PHE 359 HZ 0.22 -0.12 -0.11 -0.04 7.32 7.27 3hudA1 ASP 360 H 0.06 0.37 -0.56 -0.55 8.40 7.72 3hudA1 ASP 360 HA 0.20 0.13 0.86 -0.75 4.63 5.06 3hudA1 ASP 360 HB2 0.04 0.09 0.18 -0.04 2.71 2.97 3hudA1 ASP 360 HB3 0.05 -0.04 0.07 -0.04 2.70 2.75 3hudA1 LEU 361 H -0.07 0.51 0.07 -0.55 8.37 8.32 3hudA1 LEU 361 HA -0.04 0.08 0.46 -0.75 4.35 4.09 3hudA1 LEU 361 HB2 -0.22 0.09 0.09 -0.04 1.64 1.55 3hudA1 LEU 361 HB3 -0.22 -0.08 -0.00 -0.04 1.64 1.29 3hudA1 LEU 361 HG -0.16 0.25 0.04 -0.04 1.64 1.73 3hudA1 LEU 361 HD13 -0.60 -0.03 -0.06 -0.04 0.93 0.20 3hudA1 LEU 361 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.64 3hudA1 LEU 362 H -0.13 0.44 -0.19 -0.55 8.37 7.95 3hudA1 LEU 362 HA -0.08 0.00 0.43 -0.75 4.35 3.95 3hudA1 LEU 362 HB2 -0.29 0.03 0.05 -0.04 1.64 1.39 3hudA1 LEU 362 HB3 -0.31 0.15 -0.03 -0.04 1.64 1.41 3hudA1 LEU 362 HG -0.10 0.02 -0.01 -0.04 1.64 1.51 3hudA1 LEU 362 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.64 3hudA1 LEU 362 HD23 -0.20 -0.02 -0.15 -0.04 0.89 0.48 3hudA1 HIS 363 H 0.02 0.18 -0.44 -0.55 8.41 7.62 3hudA1 HIS 363 HA 0.04 0.09 0.58 -0.75 4.63 4.59 3hudA1 HIS 363 HB2 0.05 0.04 0.19 -0.04 3.26 3.50 3hudA1 HIS 363 HB3 0.04 -0.01 0.00 -0.04 3.20 3.18 3hudA1 HIS 363 HD2 0.07 -0.01 -0.00 -0.04 6.97 6.98 3hudA1 HIS 363 HE1 0.08 -0.06 -0.02 -0.04 7.75 7.70 3hudA1 SER 364 H 0.08 0.47 -0.08 -0.55 8.46 8.38 3hudA1 SER 364 HA 0.05 0.08 0.62 -0.75 4.49 4.49 3hudA1 SER 364 HB2 0.03 -0.03 0.01 -0.04 3.95 3.92 3hudA1 SER 364 HB3 0.04 -0.01 0.09 -0.04 3.93 4.01 3hudA1 GLY 365 H 0.02 0.34 -0.19 -0.55 8.43 8.06 3hudA1 GLY 365 HA2 0.01 0.02 0.32 -0.51 4.01 3.86 3hudA1 GLY 365 HA3 0.02 0.08 0.57 -0.51 4.01 4.16 3hudA1 LYS 366 H 0.03 0.32 0.25 -0.55 8.42 8.46 3hudA1 LYS 366 HA 0.05 0.21 0.84 -0.75 4.32 4.67 3hudA1 LYS 366 HB2 0.14 -0.05 -0.07 -0.04 1.87 1.86 3hudA1 LYS 366 HB3 0.10 0.02 0.08 -0.04 1.79 1.96 3hudA1 LYS 366 HG2 0.02 -0.04 -0.06 -0.04 1.46 1.35 3hudA1 LYS 366 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.38 3hudA1 LYS 366 HD2 0.03 0.02 -0.16 -0.04 1.69 1.54 3hudA1 LYS 366 HD3 0.03 0.09 -0.92 -0.04 1.68 0.83 3hudA1 LYS 366 HE2 0.02 -0.05 -0.14 -0.04 2.99 2.79 3hudA1 LYS 366 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.87 3hudA1 SER 367 H 0.05 0.06 0.10 -0.55 8.46 8.12 3hudA1 SER 367 HA 0.24 0.21 0.89 -0.75 4.49 5.08 3hudA1 SER 367 HB2 0.03 -0.01 -0.34 -0.04 3.95 3.58 3hudA1 SER 367 HB3 -0.01 0.00 -0.17 -0.04 3.93 3.71 3hudA1 ILE 368 H 0.04 0.16 0.09 -0.55 8.25 7.99 3hudA1 ILE 368 HA 0.00 0.07 0.78 -0.75 4.18 4.28 3hudA1 ILE 368 HB 0.01 0.50 0.47 -0.04 1.89 2.83 3hudA1 ILE 368 HG12 -0.01 0.03 0.01 -0.04 1.49 1.47 3hudA1 ILE 368 HG13 -0.00 0.09 0.05 -0.04 1.21 1.30 3hudA1 ILE 368 HG23 0.01 -0.05 0.05 -0.04 0.93 0.90 3hudA1 ILE 368 HD13 -0.00 0.03 -0.08 -0.04 0.88 0.78 3hudA1 ARG 369 H 0.01 0.54 0.41 -0.55 8.46 8.87 3hudA1 ARG 369 HA -0.02 0.20 0.98 -0.75 4.34 4.74 3hudA1 ARG 369 HB2 -0.00 0.07 -0.17 -0.04 1.90 1.75 3hudA1 ARG 369 HB3 -0.02 0.03 -0.10 -0.04 1.80 1.68 3hudA1 ARG 369 HG2 -0.01 -0.07 -0.22 -0.04 1.67 1.33 3hudA1 ARG 369 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.51 3hudA1 ARG 369 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 3hudA1 ARG 369 HD3 -0.05 0.16 0.11 -0.04 3.22 3.40 3hudA1 THR 370 H -0.06 0.21 0.19 -0.55 8.28 8.07 3hudA1 THR 370 HA 0.05 0.20 0.95 -0.75 4.39 4.83 3hudA1 THR 370 HB -0.14 -0.07 0.14 -0.04 4.32 4.21 3hudA1 THR 370 HG23 -0.10 0.00 -0.13 -0.04 1.22 0.95 3hudA1 VAL 371 H -0.00 0.63 0.30 -0.55 8.24 8.62 3hudA1 VAL 371 HA -0.02 0.14 1.00 -0.75 4.13 4.50 3hudA1 VAL 371 HB -0.01 0.06 0.16 -0.04 2.12 2.28 3hudA1 VAL 371 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 3hudA1 VAL 371 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 3hudA1 LEU 372 H -0.03 0.70 0.34 -0.55 8.37 8.83 3hudA1 LEU 372 HA -0.10 0.37 0.77 -0.75 4.35 4.64 3hudA1 LEU 372 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 3hudA1 LEU 372 HB3 -0.26 -0.02 -0.21 -0.04 1.64 1.11 3hudA1 LEU 372 HG -0.04 0.04 -0.23 -0.04 1.64 1.36 3hudA1 LEU 372 HD13 -0.07 0.01 -0.30 -0.04 0.93 0.52 3hudA1 LEU 372 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.76 3hudA1 THR 373 H -0.14 0.43 0.30 -0.55 8.28 8.31 3hudA1 THR 373 HA -0.16 0.28 1.07 -0.75 4.39 4.83 3hudA1 THR 373 HB -0.04 0.00 0.01 -0.04 4.32 4.25 3hudA1 THR 373 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.09 3hudA1 PHE 374 H 0.02 0.63 0.12 -0.55 8.34 8.55 3hudA1 PHE 374 HA 0.04 0.06 0.53 -0.75 4.62 4.49 3hudA1 PHE 374 HB2 -0.07 0.11 -0.17 -0.04 3.15 2.98 3hudA1 PHE 374 HB3 -0.09 0.06 -0.03 -0.04 3.06 2.96 3hudA1 PHE 374 HD2 -0.17 -0.02 -0.42 -0.04 7.28 6.63 3hudA1 PHE 374 HE2 -0.92 -0.03 -0.30 -0.04 7.38 6.09 3hudA1 PHE 374 HZ -0.23 0.01 -0.23 -0.04 7.32 6.82