============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 4 1.000 23.582 16.797 52.553 -99.200 -91.000 TRP 7 1.040 29.078 24.412 44.032 -99.200 -91.000 TRP6 7 1.020 31.046 23.098 43.829 -99.200 -91.000 HIS 9 0.900 27.215 25.798 54.618 -99.200 -91.000 TYR 17 0.840 29.236 14.151 61.722 -99.200 -91.000 TYR 18 0.840 26.332 18.285 62.007 -99.200 -91.000 HIS 21 0.900 24.367 11.169 62.755 -99.200 -91.000 HIS 25 0.900 17.306 6.685 57.263 -99.200 -91.000 HIS 44 0.900 38.522 9.701 57.497 -99.200 -91.000 PHE 54 1.000 33.867 11.866 58.758 -99.200 -91.000 HIS 70 0.900 27.600 5.616 49.240 -99.200 -91.000 TYR 73 0.840 21.490 -2.809 53.099 -99.200 -91.000 TYR 77 0.840 39.544 3.232 52.644 -99.200 -91.000 PHE 85 1.000 38.085 6.744 40.492 -99.200 -91.000 HIS 97 0.900 24.808 3.377 41.666 -99.200 -91.000 PHE 118 1.000 36.046 -1.941 35.864 -99.200 -91.000 HIS 129 0.900 37.525 1.817 35.196 -99.200 -91.000 HIS 136 0.900 30.800 12.606 23.879 -99.200 -91.000 PHE 137 1.000 37.383 20.526 24.936 -99.200 -91.000 TYR 154 0.840 21.425 5.801 35.975 -99.200 -91.000 PHE 156 1.000 25.788 6.868 38.883 -99.200 -91.000 TYR 185 0.840 21.315 25.699 43.378 -99.200 -91.000 PHE 194 1.000 16.651 18.525 50.690 -99.200 -91.000 TYR 201 0.840 10.722 19.228 47.608 -99.200 -91.000 PHE 223 1.000 20.502 10.890 32.379 -99.200 -91.000 TYR 236 0.840 5.999 6.922 48.173 -99.200 -91.000 TYR 238 0.840 12.220 -1.645 55.831 -99.200 -91.000 PHE 239 1.000 16.271 1.003 52.498 -99.200 -91.000 HIS 252 0.900 3.242 9.220 60.622 -99.200 -91.000 TYR 287 0.840 -5.861 -2.664 61.200 -99.200 -91.000 TYR 295 0.840 0.481 2.301 68.091 -99.200 -91.000 TYR 304 0.840 20.775 1.563 74.990 -99.200 -91.000 PHE 309 1.000 22.485 -8.378 72.026 -99.200 -91.000 HIS 366 0.900 -6.918 -11.891 64.540 -99.200 -91.000 HIS 376 0.900 7.419 -11.788 41.153 -99.200 -91.000 PHE 379 1.000 17.194 -8.947 39.452 -99.200 -91.000 TYR 380 0.840 15.189 -2.318 39.218 -99.200 -91.000 HIS 387 0.900 21.672 -12.477 51.861 -99.200 -91.000 HIS 395 0.900 6.162 -21.139 51.901 -99.200 -91.000 PHE 411 1.000 1.208 -10.735 52.708 -99.200 -91.000 TYR 425 0.840 3.493 10.751 39.414 -99.200 -91.000 PHE 437 1.000 5.174 -4.876 46.575 -99.200 -91.000 TYR 441 0.840 11.861 -7.826 38.041 -99.200 -91.000 TYR 446 0.840 20.071 -5.809 29.814 -99.200 -91.000 HIS 453 0.900 23.004 -11.891 46.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ao0B1 CYS 1 HA -0.08 0.19 0.27 -0.75 4.58 4.21 1ao0B1 CYS 1 HB2 -0.07 -0.14 0.13 -0.04 2.97 2.85 1ao0B1 CYS 1 HB3 -0.23 0.09 0.19 -0.04 2.97 2.98 1ao0B1 GLY 2 H -0.34 0.44 0.35 -0.55 8.43 8.33 1ao0B1 GLY 2 HA2 -0.08 0.10 0.85 -0.51 4.01 4.37 1ao0B1 GLY 2 HA3 -0.12 0.05 0.36 -0.51 4.01 3.79 1ao0B1 VAL 3 H -0.01 0.10 0.27 -0.55 8.24 8.06 1ao0B1 VAL 3 HA 0.07 0.37 0.97 -0.75 4.13 4.79 1ao0B1 VAL 3 HB 0.12 0.04 -0.04 -0.04 2.12 2.20 1ao0B1 VAL 3 HG13 0.18 -0.01 -0.41 -0.04 0.97 0.69 1ao0B1 VAL 3 HG23 0.04 -0.02 -0.17 -0.04 0.95 0.76 1ao0B1 PHE 4 H 0.18 0.66 0.30 -0.55 8.34 8.92 1ao0B1 PHE 4 HA 0.04 0.32 0.99 -0.75 4.62 5.21 1ao0B1 PHE 4 HB2 -0.02 -0.02 -0.28 -0.04 3.15 2.80 1ao0B1 PHE 4 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 1ao0B1 PHE 4 HD2 0.01 -0.05 -0.23 -0.04 7.28 6.97 1ao0B1 PHE 4 HE2 0.08 -0.02 -0.32 -0.04 7.38 7.07 1ao0B1 PHE 4 HZ 0.12 0.00 -0.24 -0.04 7.32 7.16 1ao0B1 GLY 5 H -0.43 0.80 0.42 -0.55 8.43 8.67 1ao0B1 GLY 5 HA2 0.07 0.26 0.60 -0.51 4.01 4.43 1ao0B1 GLY 5 HA3 0.02 -0.03 0.51 -0.51 4.01 4.00 1ao0B1 ILE 6 H 0.12 0.64 0.32 -0.55 8.25 8.78 1ao0B1 ILE 6 HA 0.09 0.41 0.86 -0.75 4.18 4.78 1ao0B1 ILE 6 HB 0.11 0.01 -0.11 -0.04 1.89 1.86 1ao0B1 ILE 6 HG12 0.14 -0.03 -0.38 -0.04 1.49 1.18 1ao0B1 ILE 6 HG13 0.15 0.11 -0.16 -0.04 1.21 1.27 1ao0B1 ILE 6 HG23 0.20 -0.04 -0.13 -0.04 0.93 0.91 1ao0B1 ILE 6 HD13 0.15 -0.02 -0.23 -0.04 0.88 0.73 1ao0B1 TRP 7 H 0.31 0.64 0.32 -0.55 7.97 8.68 1ao0B1 TRP 7 HA 0.09 0.12 1.07 -0.75 4.62 5.15 1ao0B1 TRP 7 HB2 0.06 -0.02 -0.06 -0.04 3.23 3.17 1ao0B1 TRP 7 HB3 0.12 -0.01 0.13 -0.04 3.23 3.44 1ao0B1 TRP 7 HD1 0.10 0.07 -0.26 -0.04 7.22 7.09 1ao0B1 TRP 7 HE1 0.05 -0.05 -0.20 -0.04 10.20 9.96 1ao0B1 TRP 7 HE3 0.04 0.00 -0.09 -0.04 7.59 7.51 1ao0B1 TRP 7 HZ2 0.03 0.04 -0.07 -0.04 7.44 7.41 1ao0B1 TRP 7 HZ3 0.04 0.05 -0.20 -0.04 7.13 6.98 1ao0B1 TRP 7 HH2 0.03 0.13 -0.33 -0.04 7.19 6.98 1ao0B1 GLY 8 H -0.58 0.79 0.38 -0.55 8.43 8.48 1ao0B1 GLY 8 HA2 -0.25 -0.00 0.28 -0.51 4.01 3.54 1ao0B1 GLY 8 HA3 0.01 0.14 0.50 -0.51 4.01 4.15 1ao0B1 HIS 9 H -0.09 0.36 0.23 -0.55 8.41 8.36 1ao0B1 HIS 9 HA -0.03 0.12 0.80 -0.75 4.63 4.77 1ao0B1 HIS 9 HB2 0.01 0.13 -0.49 -0.04 3.26 2.87 1ao0B1 HIS 9 HB3 -0.00 -0.07 -0.16 -0.04 3.20 2.93 1ao0B1 HIS 9 HD2 0.06 0.07 -0.11 -0.04 6.97 6.95 1ao0B1 HIS 9 HE1 0.03 0.04 -0.06 -0.04 7.75 7.72 1ao0B1 GLU 10 H -0.04 0.21 0.17 -0.55 8.60 8.39 1ao0B1 GLU 10 HA 0.02 0.09 0.40 -0.75 4.29 4.04 1ao0B1 GLU 10 HB2 0.06 -0.04 0.08 -0.04 2.09 2.15 1ao0B1 GLU 10 HB3 0.04 0.05 0.01 -0.04 1.99 2.04 1ao0B1 GLU 10 HG2 -0.01 0.03 0.09 -0.04 2.34 2.41 1ao0B1 GLU 10 HG3 -0.05 -0.03 0.14 -0.04 2.34 2.36 1ao0B1 GLU 11 H 0.74 0.04 -0.42 -0.55 8.60 8.42 1ao0B1 GLU 11 HA 0.05 0.25 0.81 -0.75 4.29 4.65 1ao0B1 GLU 11 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 1ao0B1 GLU 11 HB3 0.06 -0.01 0.13 -0.04 1.99 2.13 1ao0B1 GLU 11 HG2 0.24 -0.10 -0.05 -0.04 2.34 2.38 1ao0B1 GLU 11 HG3 0.20 0.05 -0.01 -0.04 2.34 2.53 1ao0B1 ALA 12 H 0.02 0.61 -0.39 -0.55 8.40 8.09 1ao0B1 ALA 12 HA -0.14 -0.02 0.07 -0.75 4.34 3.49 1ao0B1 ALA 12 HB3 -0.03 0.04 -0.36 -0.04 1.41 1.02 1ao0B1 PRO 13 HA 0.01 0.07 0.11 -0.51 4.44 4.12 1ao0B1 PRO 13 HB2 -0.00 0.14 -0.15 -0.04 2.28 2.23 1ao0B1 PRO 13 HB3 0.03 -0.00 -0.25 -0.04 2.02 1.76 1ao0B1 PRO 13 HG2 -0.00 0.09 -0.07 -0.04 2.03 2.01 1ao0B1 PRO 13 HG3 0.01 -0.05 -0.40 -0.04 2.03 1.56 1ao0B1 PRO 13 HD2 -0.01 0.13 -0.22 -0.04 3.68 3.55 1ao0B1 PRO 13 HD3 -0.01 0.08 -0.31 -0.04 3.65 3.37 1ao0B1 GLN 14 H -0.05 0.26 -0.31 -0.55 8.47 7.83 1ao0B1 GLN 14 HA -0.20 0.05 0.31 -0.75 4.36 3.77 1ao0B1 GLN 14 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 1ao0B1 GLN 14 HB3 0.11 0.00 -0.02 -0.04 2.02 2.07 1ao0B1 GLN 14 HG2 0.03 0.01 -0.00 -0.04 2.40 2.39 1ao0B1 GLN 14 HG3 -0.09 -0.01 -0.03 -0.04 2.39 2.22 1ao0B1 GLN 14 HE21 -0.01 0.13 -0.01 -0.04 6.97 7.04 1ao0B1 GLN 14 HE22 -0.04 -0.04 -0.11 -0.04 7.69 7.46 1ao0B1 ILE 15 H -0.08 0.60 -0.10 -0.55 8.25 8.12 1ao0B1 ILE 15 HA 0.10 0.04 0.26 -0.75 4.18 3.83 1ao0B1 ILE 15 HB -0.04 0.11 -0.05 -0.04 1.89 1.87 1ao0B1 ILE 15 HG12 -0.37 0.24 -0.09 -0.04 1.49 1.23 1ao0B1 ILE 15 HG13 -0.89 -0.05 -0.19 -0.04 1.21 0.04 1ao0B1 ILE 15 HG23 0.13 -0.00 -0.16 -0.04 0.93 0.86 1ao0B1 ILE 15 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 1ao0B1 THR 16 H -0.04 0.48 -0.53 -0.55 8.28 7.64 1ao0B1 THR 16 HA -0.43 -0.03 0.16 -0.75 4.39 3.34 1ao0B1 THR 16 HB 0.00 0.16 -0.04 -0.04 4.32 4.40 1ao0B1 THR 16 HG23 0.13 -0.01 -0.28 -0.04 1.22 1.03 1ao0B1 TYR 17 H -0.15 0.53 -0.20 -0.55 8.29 7.91 1ao0B1 TYR 17 HA -0.40 -0.01 0.34 -0.75 4.56 3.74 1ao0B1 TYR 17 HB2 -0.55 0.02 0.10 -0.04 3.06 2.59 1ao0B1 TYR 17 HB3 -0.79 0.26 0.20 -0.04 2.98 2.61 1ao0B1 TYR 17 HD2 -1.30 0.02 -0.10 -0.04 7.15 5.73 1ao0B1 TYR 17 HE2 -0.13 0.06 -0.14 -0.04 6.85 6.60 1ao0B1 TYR 18 H -0.28 0.52 -0.29 -0.55 8.29 7.69 1ao0B1 TYR 18 HA -0.21 0.00 0.20 -0.75 4.56 3.80 1ao0B1 TYR 18 HB2 -0.11 0.11 0.10 -0.04 3.06 3.11 1ao0B1 TYR 18 HB3 -0.08 0.02 -0.04 -0.04 2.98 2.83 1ao0B1 TYR 18 HD2 -0.06 -0.03 -0.16 -0.04 7.15 6.86 1ao0B1 TYR 18 HE2 0.07 -0.04 -0.09 -0.04 6.85 6.76 1ao0B1 GLY 19 H -0.47 0.80 -0.03 -0.55 8.43 8.17 1ao0B1 GLY 19 HA2 -0.30 0.01 0.21 -0.51 4.01 3.41 1ao0B1 GLY 19 HA3 -1.52 0.04 0.22 -0.51 4.01 2.23 1ao0B1 LEU 20 H -0.39 0.75 -0.41 -0.55 8.37 7.78 1ao0B1 LEU 20 HA -0.12 -0.06 0.05 -0.75 4.35 3.48 1ao0B1 LEU 20 HB2 -0.21 0.20 0.09 -0.04 1.64 1.68 1ao0B1 LEU 20 HB3 -0.14 -0.05 -0.10 -0.04 1.64 1.31 1ao0B1 LEU 20 HG -0.02 0.02 -0.13 -0.04 1.64 1.47 1ao0B1 LEU 20 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 1ao0B1 LEU 20 HD23 0.02 -0.01 -0.47 -0.04 0.89 0.39 1ao0B1 HIS 21 H -0.21 0.60 -0.24 -0.55 8.41 8.02 1ao0B1 HIS 21 HA -0.21 -0.06 0.40 -0.75 4.63 4.00 1ao0B1 HIS 21 HB2 -0.46 0.29 0.18 -0.04 3.26 3.23 1ao0B1 HIS 21 HB3 -0.15 0.06 0.11 -0.04 3.20 3.17 1ao0B1 HIS 21 HD2 -0.57 -0.01 -0.03 -0.04 6.97 6.32 1ao0B1 HIS 21 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.63 1ao0B1 SER 22 H -0.03 0.64 -0.11 -0.55 8.46 8.41 1ao0B1 SER 22 HA 0.01 0.01 0.40 -0.75 4.49 4.15 1ao0B1 SER 22 HB2 0.01 -0.14 -0.08 -0.04 3.95 3.70 1ao0B1 SER 22 HB3 0.01 0.08 -0.01 -0.04 3.93 3.97 1ao0B1 LEU 23 H -0.10 0.43 -0.63 -0.55 8.37 7.53 1ao0B1 LEU 23 HA -0.09 0.08 0.95 -0.75 4.35 4.54 1ao0B1 LEU 23 HB2 -0.12 0.13 0.02 -0.04 1.64 1.64 1ao0B1 LEU 23 HB3 -0.18 -0.09 0.17 -0.04 1.64 1.50 1ao0B1 LEU 23 HG -0.02 0.15 -0.15 -0.04 1.64 1.58 1ao0B1 LEU 23 HD13 0.04 -0.05 -0.12 -0.04 0.93 0.77 1ao0B1 LEU 23 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1ao0B1 GLN 24 H -0.16 0.65 -0.08 -0.55 8.47 8.34 1ao0B1 GLN 24 HA -0.18 0.07 0.42 -0.75 4.36 3.92 1ao0B1 GLN 24 HB2 -0.41 -0.03 0.25 -0.04 2.15 1.93 1ao0B1 GLN 24 HB3 -0.24 0.05 0.16 -0.04 2.02 1.94 1ao0B1 GLN 24 HG2 -0.22 -0.06 0.02 -0.04 2.40 2.09 1ao0B1 GLN 24 HG3 -0.13 0.02 -0.16 -0.04 2.39 2.08 1ao0B1 GLN 24 HE21 -0.07 0.02 0.24 -0.04 6.97 7.12 1ao0B1 GLN 24 HE22 -0.10 0.20 0.27 -0.04 7.69 8.02 1ao0B1 HIS 25 H 0.12 0.10 -0.44 -0.55 8.41 7.64 1ao0B1 HIS 25 HA -0.12 0.04 0.42 -0.75 4.63 4.22 1ao0B1 HIS 25 HB2 -0.22 0.03 -0.00 -0.04 3.26 3.03 1ao0B1 HIS 25 HB3 -0.15 -0.04 0.03 -0.04 3.20 3.00 1ao0B1 HIS 25 HD2 -0.33 0.22 -0.13 -0.04 6.97 6.69 1ao0B1 HIS 25 HE1 -0.09 0.17 0.25 -0.04 7.75 8.04 1ao0B1 ARG 26 H -0.59 0.49 -0.32 -0.55 8.46 7.48 1ao0B1 ARG 26 HA -0.06 0.01 0.40 -0.75 4.34 3.94 1ao0B1 ARG 26 HB2 -0.19 0.09 -0.10 -0.04 1.90 1.67 1ao0B1 ARG 26 HB3 -0.00 0.08 -0.28 -0.04 1.80 1.55 1ao0B1 ARG 26 HG2 -0.75 -0.04 0.09 -0.04 1.67 0.93 1ao0B1 ARG 26 HG3 -0.20 -0.17 -0.00 -0.04 1.67 1.26 1ao0B1 ARG 26 HD2 0.27 0.07 0.04 -0.04 3.22 3.57 1ao0B1 ARG 26 HD3 -0.22 0.00 -0.01 -0.04 3.22 2.95 1ao0B1 GLY 27 H -0.08 0.45 -0.26 -0.55 8.43 7.99 1ao0B1 GLY 27 HA2 0.00 -0.01 0.00 -0.51 4.01 3.49 1ao0B1 GLY 27 HA3 0.11 -0.01 0.51 -0.51 4.01 4.11 1ao0B1 GLN 28 H -0.09 0.05 0.19 -0.55 8.47 8.07 1ao0B1 GLN 28 HA -0.04 0.29 1.01 -0.75 4.36 4.87 1ao0B1 GLN 28 HB2 -0.05 -0.02 0.07 -0.04 2.15 2.11 1ao0B1 GLN 28 HB3 -0.03 -0.11 0.15 -0.04 2.02 1.99 1ao0B1 GLN 28 HG2 -0.05 -0.09 -0.03 -0.04 2.40 2.18 1ao0B1 GLN 28 HG3 -0.07 0.35 -0.26 -0.04 2.39 2.37 1ao0B1 GLN 28 HE21 -0.05 0.03 -0.03 -0.04 6.97 6.88 1ao0B1 GLN 28 HE22 -0.05 -0.01 -0.10 -0.04 7.69 7.48 1ao0B1 GLU 29 H -0.01 0.57 0.17 -0.55 8.60 8.79 1ao0B1 GLU 29 HA -0.00 0.08 0.58 -0.75 4.29 4.20 1ao0B1 GLU 29 HB2 0.03 0.04 -0.26 -0.04 2.09 1.87 1ao0B1 GLU 29 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1ao0B1 GLU 29 HG2 -0.10 -0.16 0.18 -0.04 2.34 2.22 1ao0B1 GLU 29 HG3 -0.07 -0.18 0.20 -0.04 2.34 2.25 1ao0B1 GLY 30 H 0.03 0.32 0.06 -0.55 8.43 8.29 1ao0B1 GLY 30 HA2 0.05 0.05 0.37 -0.51 4.01 3.96 1ao0B1 GLY 30 HA3 0.05 0.00 0.56 -0.51 4.01 4.11 1ao0B1 ALA 31 H 0.06 0.64 0.35 -0.55 8.40 8.90 1ao0B1 ALA 31 HA 0.09 0.17 0.59 -0.75 4.34 4.44 1ao0B1 ALA 31 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 1ao0B1 GLY 32 H 0.12 0.43 0.44 -0.55 8.43 8.88 1ao0B1 GLY 32 HA2 0.15 0.09 0.76 -0.51 4.01 4.50 1ao0B1 GLY 32 HA3 0.06 0.11 0.36 -0.51 4.01 4.03 1ao0B1 ILE 33 H 0.22 0.80 0.40 -0.55 8.25 9.11 1ao0B1 ILE 33 HA 0.12 0.21 0.96 -0.75 4.18 4.72 1ao0B1 ILE 33 HB 0.23 -0.04 0.10 -0.04 1.89 2.13 1ao0B1 ILE 33 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.38 1ao0B1 ILE 33 HG13 0.07 -0.03 -0.46 -0.04 1.21 0.75 1ao0B1 ILE 33 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.75 1ao0B1 ILE 33 HD13 -0.25 0.01 -0.14 -0.04 0.88 0.47 1ao0B1 VAL 34 H 0.10 0.70 0.36 -0.55 8.24 8.86 1ao0B1 VAL 34 HA 0.09 0.26 0.83 -0.75 4.13 4.55 1ao0B1 VAL 34 HB 0.08 -0.09 0.06 -0.04 2.12 2.13 1ao0B1 VAL 34 HG13 0.07 0.01 -0.14 -0.04 0.97 0.86 1ao0B1 VAL 34 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.71 1ao0B1 ALA 35 H 0.07 0.84 0.34 -0.55 8.40 9.11 1ao0B1 ALA 35 HA 0.07 0.23 1.04 -0.75 4.34 4.92 1ao0B1 ALA 35 HB3 0.04 -0.03 -0.22 -0.04 1.41 1.16 1ao0B1 THR 36 H -0.00 0.51 0.39 -0.55 8.28 8.63 1ao0B1 THR 36 HA 0.05 0.32 1.19 -0.75 4.39 5.20 1ao0B1 THR 36 HB 0.14 0.03 -0.23 -0.04 4.32 4.21 1ao0B1 THR 36 HG23 0.16 0.03 -0.07 -0.04 1.22 1.29 1ao0B1 ASP 37 H 0.03 0.35 0.33 -0.55 8.40 8.57 1ao0B1 ASP 37 HA -0.04 0.09 0.91 -0.75 4.63 4.84 1ao0B1 ASP 37 HB2 0.00 0.06 0.15 -0.04 2.71 2.89 1ao0B1 ASP 37 HB3 0.00 0.06 0.04 -0.04 2.70 2.76 1ao0B1 GLY 38 H 0.06 0.09 -0.00 -0.55 8.43 8.04 1ao0B1 GLY 38 HA2 0.14 0.29 0.44 -0.51 4.01 4.37 1ao0B1 GLY 38 HA3 0.07 0.20 0.83 -0.51 4.01 4.59 1ao0B1 GLU 39 H 0.05 -0.09 0.08 -0.55 8.60 8.09 1ao0B1 GLU 39 HA 0.05 0.24 0.82 -0.75 4.29 4.64 1ao0B1 GLU 39 HB2 0.03 -0.10 0.09 -0.04 2.09 2.06 1ao0B1 GLU 39 HB3 0.03 0.05 -0.05 -0.04 1.99 1.98 1ao0B1 GLU 39 HG2 0.03 -0.06 -0.18 -0.04 2.34 2.09 1ao0B1 GLU 39 HG3 0.03 0.03 -0.04 -0.04 2.34 2.31 1ao0B1 LYS 40 H 0.04 -0.02 0.24 -0.55 8.42 8.12 1ao0B1 LYS 40 HA 0.04 0.21 0.86 -0.75 4.32 4.68 1ao0B1 LYS 40 HB2 0.03 -0.01 0.03 -0.04 1.87 1.89 1ao0B1 LYS 40 HB3 0.03 0.10 0.10 -0.04 1.79 1.99 1ao0B1 LYS 40 HG2 0.03 0.07 -0.16 -0.04 1.46 1.36 1ao0B1 LYS 40 HG3 0.03 -0.10 0.02 -0.04 1.46 1.37 1ao0B1 LYS 40 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 1ao0B1 LYS 40 HD3 0.02 0.05 0.00 -0.04 1.68 1.72 1ao0B1 LYS 40 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 1ao0B1 LYS 40 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1ao0B1 LEU 41 H 0.05 0.20 0.15 -0.55 8.37 8.22 1ao0B1 LEU 41 HA 0.06 0.28 1.00 -0.75 4.35 4.93 1ao0B1 LEU 41 HB2 0.05 -0.03 0.08 -0.04 1.64 1.70 1ao0B1 LEU 41 HB3 0.06 0.11 -0.03 -0.04 1.64 1.74 1ao0B1 LEU 41 HG 0.07 -0.06 -0.11 -0.04 1.64 1.50 1ao0B1 LEU 41 HD13 0.08 0.01 -0.24 -0.04 0.93 0.75 1ao0B1 LEU 41 HD23 0.10 -0.04 -0.43 -0.04 0.89 0.48 1ao0B1 THR 42 H 0.05 0.59 0.30 -0.55 8.28 8.67 1ao0B1 THR 42 HA 0.05 0.16 0.86 -0.75 4.39 4.71 1ao0B1 THR 42 HB 0.06 -0.10 0.08 -0.04 4.32 4.31 1ao0B1 THR 42 HG23 0.05 0.09 0.13 -0.04 1.22 1.44 1ao0B1 ALA 43 H 0.07 0.21 0.10 -0.55 8.40 8.23 1ao0B1 ALA 43 HA 0.10 0.19 0.85 -0.75 4.34 4.74 1ao0B1 ALA 43 HB3 0.05 0.02 -0.16 -0.04 1.41 1.27 1ao0B1 HIS 44 H 0.21 0.23 0.21 -0.55 8.41 8.51 1ao0B1 HIS 44 HA 0.02 0.22 0.79 -0.75 4.63 4.91 1ao0B1 HIS 44 HB2 -0.04 -0.04 -0.04 -0.04 3.26 3.10 1ao0B1 HIS 44 HB3 -0.10 -0.04 0.02 -0.04 3.20 3.03 1ao0B1 HIS 44 HD2 -1.29 -0.06 -0.33 -0.04 6.97 5.25 1ao0B1 HIS 44 HE1 -0.10 0.02 0.10 -0.04 7.75 7.73 1ao0B1 LYS 45 H -0.50 0.35 0.21 -0.55 8.42 7.92 1ao0B1 LYS 45 HA -0.17 0.12 0.60 -0.75 4.32 4.12 1ao0B1 LYS 45 HB2 -0.05 0.10 0.10 -0.04 1.87 1.98 1ao0B1 LYS 45 HB3 -0.06 -0.06 -0.33 -0.04 1.79 1.30 1ao0B1 LYS 45 HG2 -0.07 -0.11 -0.10 -0.04 1.46 1.13 1ao0B1 LYS 45 HG3 -0.20 0.01 -0.27 -0.04 1.46 0.95 1ao0B1 LYS 45 HD2 -0.18 0.06 -0.40 -0.04 1.69 1.12 1ao0B1 LYS 45 HD3 -0.17 -0.10 -0.17 -0.04 1.68 1.19 1ao0B1 LYS 45 HE2 -1.06 -0.16 -0.06 -0.04 2.99 1.66 1ao0B1 LYS 45 HE3 -0.65 0.04 -0.01 -0.04 2.99 2.32 1ao0B1 GLY 46 H -0.05 0.68 0.36 -0.55 8.43 8.87 1ao0B1 GLY 46 HA2 0.22 0.01 0.33 -0.51 4.01 4.06 1ao0B1 GLY 46 HA3 0.01 0.10 0.54 -0.51 4.01 4.15 1ao0B1 GLN 47 H 0.10 0.06 0.16 -0.55 8.47 8.25 1ao0B1 GLN 47 HA 0.06 0.18 0.90 -0.75 4.36 4.73 1ao0B1 GLN 47 HB2 0.06 -0.06 0.11 -0.04 2.15 2.22 1ao0B1 GLN 47 HB3 0.05 -0.02 0.07 -0.04 2.02 2.07 1ao0B1 GLN 47 HG2 0.05 0.17 0.11 -0.04 2.40 2.70 1ao0B1 GLN 47 HG3 0.09 -0.04 0.02 -0.04 2.39 2.42 1ao0B1 GLN 47 HE21 0.05 -0.08 -0.03 -0.04 6.97 6.87 1ao0B1 GLN 47 HE22 0.05 0.12 -0.02 -0.04 7.69 7.80 1ao0B1 GLY 48 H 0.03 0.22 -0.11 -0.55 8.43 8.03 1ao0B1 GLY 48 HA2 0.02 0.09 0.29 -0.51 4.01 3.91 1ao0B1 GLY 48 HA3 0.04 0.04 0.56 -0.51 4.01 4.14 1ao0B1 LEU 49 H 0.04 0.01 0.11 -0.55 8.37 7.99 1ao0B1 LEU 49 HA 0.01 0.23 0.59 -0.75 4.35 4.42 1ao0B1 LEU 49 HB2 0.06 -0.23 -0.01 -0.04 1.64 1.42 1ao0B1 LEU 49 HB3 0.01 -0.04 0.09 -0.04 1.64 1.67 1ao0B1 LEU 49 HG 0.01 0.03 0.10 -0.04 1.64 1.74 1ao0B1 LEU 49 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 1ao0B1 LEU 49 HD23 -0.03 0.03 0.06 -0.04 0.89 0.90 1ao0B1 ILE 50 H -0.01 0.19 0.13 -0.55 8.25 8.02 1ao0B1 ILE 50 HA 0.20 0.14 -0.00 -0.75 4.18 3.76 1ao0B1 ILE 50 HB -0.01 -0.01 0.03 -0.04 1.89 1.86 1ao0B1 ILE 50 HG12 -0.06 0.08 0.01 -0.04 1.49 1.48 1ao0B1 ILE 50 HG13 -0.11 -0.07 0.16 -0.04 1.21 1.15 1ao0B1 ILE 50 HG23 -0.09 0.02 -0.04 -0.04 0.93 0.78 1ao0B1 ILE 50 HD13 -0.30 0.03 -0.21 -0.04 0.88 0.36 1ao0B1 THR 51 H 0.15 -0.01 -0.32 -0.55 8.28 7.55 1ao0B1 THR 51 HA 0.33 0.20 0.42 -0.75 4.39 4.59 1ao0B1 THR 51 HB 0.16 0.08 -0.02 -0.04 4.32 4.49 1ao0B1 THR 51 HG23 0.24 0.00 -0.02 -0.04 1.22 1.40 1ao0B1 GLU 52 H 0.12 -0.06 -0.19 -0.55 8.60 7.92 1ao0B1 GLU 52 HA 0.09 0.06 0.33 -0.75 4.29 4.01 1ao0B1 GLU 52 HB2 0.07 0.10 0.05 -0.04 2.09 2.27 1ao0B1 GLU 52 HB3 0.06 0.05 0.04 -0.04 1.99 2.10 1ao0B1 GLU 52 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 1ao0B1 GLU 52 HG3 0.07 -0.11 0.05 -0.04 2.34 2.31 1ao0B1 VAL 53 H 0.21 0.12 -0.90 -0.55 8.24 7.13 1ao0B1 VAL 53 HA 0.05 0.13 0.46 -0.75 4.13 4.01 1ao0B1 VAL 53 HB 0.34 0.02 -0.13 -0.04 2.12 2.31 1ao0B1 VAL 53 HG13 -0.38 -0.02 -0.31 -0.04 0.97 0.22 1ao0B1 VAL 53 HG23 0.07 0.01 -0.41 -0.04 0.95 0.58 1ao0B1 PHE 54 H 0.45 0.41 -0.00 -0.55 8.34 8.64 1ao0B1 PHE 54 HA 0.11 0.35 0.92 -0.75 4.62 5.25 1ao0B1 PHE 54 HB2 0.17 0.05 0.02 -0.04 3.15 3.35 1ao0B1 PHE 54 HB3 -0.07 -0.19 -0.15 -0.04 3.06 2.61 1ao0B1 PHE 54 HD2 0.09 0.07 -0.12 -0.04 7.28 7.27 1ao0B1 PHE 54 HE2 0.08 -0.01 -0.19 -0.04 7.38 7.21 1ao0B1 PHE 54 HZ 0.06 0.06 -0.11 -0.04 7.32 7.29 1ao0B1 GLN 55 H 0.07 0.22 0.24 -0.55 8.47 8.46 1ao0B1 GLN 55 HA 0.01 -0.11 0.23 -0.75 4.36 3.74 1ao0B1 GLN 55 HB2 0.08 0.38 0.38 -0.04 2.15 2.94 1ao0B1 GLN 55 HB3 0.04 -0.04 0.19 -0.04 2.02 2.17 1ao0B1 GLN 55 HG2 0.02 0.05 0.06 -0.04 2.40 2.49 1ao0B1 GLN 55 HG3 0.02 -0.01 0.09 -0.04 2.39 2.45 1ao0B1 GLN 55 HE21 -0.01 -0.14 0.08 -0.04 6.97 6.86 1ao0B1 GLN 55 HE22 -0.04 0.06 -0.00 -0.04 7.69 7.66 1ao0B1 ASN 56 H -0.00 0.32 -0.13 -0.55 8.53 8.18 1ao0B1 ASN 56 HA -0.01 0.00 0.36 -0.75 4.76 4.36 1ao0B1 ASN 56 HB2 0.05 0.26 -0.29 -0.04 2.88 2.86 1ao0B1 ASN 56 HB3 0.02 -0.08 0.18 -0.04 2.79 2.86 1ao0B1 ASN 56 HD21 0.06 -0.14 -0.23 -0.04 7.03 6.68 1ao0B1 ASN 56 HD22 0.08 0.15 -0.65 -0.04 7.74 7.28 1ao0B1 GLY 57 H -0.09 -0.00 -0.20 -0.55 8.43 7.58 1ao0B1 GLY 57 HA2 -0.33 -0.04 0.47 -0.51 4.01 3.59 1ao0B1 GLY 57 HA3 -0.52 0.34 0.50 -0.51 4.01 3.82 1ao0B1 GLU 58 H -0.25 0.17 0.15 -0.55 8.60 8.13 1ao0B1 GLU 58 HA -0.04 0.04 0.77 -0.75 4.29 4.31 1ao0B1 GLU 58 HB2 -0.08 0.05 0.15 -0.04 2.09 2.17 1ao0B1 GLU 58 HB3 -0.03 -0.14 0.06 -0.04 1.99 1.83 1ao0B1 GLU 58 HG2 -0.07 0.02 0.02 -0.04 2.34 2.26 1ao0B1 GLU 58 HG3 -0.04 0.07 0.03 -0.04 2.34 2.36 1ao0B1 LEU 59 H 0.09 0.16 0.19 -0.55 8.37 8.26 1ao0B1 LEU 59 HA 0.39 0.15 0.50 -0.75 4.35 4.63 1ao0B1 LEU 59 HB2 0.12 0.06 0.04 -0.04 1.64 1.82 1ao0B1 LEU 59 HB3 -0.06 -0.03 0.07 -0.04 1.64 1.59 1ao0B1 LEU 59 HG -0.09 0.04 -0.18 -0.04 1.64 1.37 1ao0B1 LEU 59 HD13 -0.27 0.01 -0.11 -0.04 0.93 0.52 1ao0B1 LEU 59 HD23 -0.49 -0.01 -0.07 -0.04 0.89 0.27 1ao0B1 SER 60 H 0.01 -0.03 -0.14 -0.55 8.46 7.76 1ao0B1 SER 60 HA 0.00 0.13 0.29 -0.75 4.49 4.16 1ao0B1 SER 60 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1ao0B1 SER 60 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.82 1ao0B1 LYS 61 H 0.00 0.01 -0.38 -0.55 8.42 7.49 1ao0B1 LYS 61 HA 0.00 0.04 0.38 -0.75 4.32 3.98 1ao0B1 LYS 61 HB2 -0.00 0.11 -0.09 -0.04 1.87 1.85 1ao0B1 LYS 61 HB3 -0.01 -0.00 -0.04 -0.04 1.79 1.69 1ao0B1 LYS 61 HG2 -0.04 -0.16 0.02 -0.04 1.46 1.24 1ao0B1 LYS 61 HG3 -0.10 -0.03 0.06 -0.04 1.46 1.36 1ao0B1 LYS 61 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1ao0B1 LYS 61 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1ao0B1 LYS 61 HE2 -0.05 -0.07 0.02 -0.04 2.99 2.84 1ao0B1 LYS 61 HE3 -0.07 0.01 0.03 -0.04 2.99 2.93 1ao0B1 VAL 62 H 0.08 0.20 -0.37 -0.55 8.24 7.60 1ao0B1 VAL 62 HA 0.07 0.00 0.68 -0.75 4.13 4.12 1ao0B1 VAL 62 HB 0.17 0.07 0.05 -0.04 2.12 2.37 1ao0B1 VAL 62 HG13 0.10 -0.01 -0.32 -0.04 0.97 0.70 1ao0B1 VAL 62 HG23 0.19 -0.05 -0.14 -0.04 0.95 0.91 1ao0B1 LYS 63 H 0.04 0.20 0.12 -0.55 8.42 8.23 1ao0B1 LYS 63 HA 0.02 0.15 0.71 -0.75 4.32 4.44 1ao0B1 LYS 63 HB2 0.02 0.17 -0.24 -0.04 1.87 1.77 1ao0B1 LYS 63 HB3 0.02 -0.07 -0.01 -0.04 1.79 1.68 1ao0B1 LYS 63 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 1ao0B1 LYS 63 HG3 0.01 0.03 0.13 -0.04 1.46 1.59 1ao0B1 LYS 63 HD2 0.01 0.05 -0.00 -0.04 1.69 1.71 1ao0B1 LYS 63 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1ao0B1 LYS 63 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1ao0B1 LYS 63 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1ao0B1 GLY 64 H -0.00 0.36 0.18 -0.55 8.43 8.42 1ao0B1 GLY 64 HA2 -0.02 -0.02 -0.01 -0.51 4.01 3.45 1ao0B1 GLY 64 HA3 -0.03 0.03 0.46 -0.51 4.01 3.96 1ao0B1 LYS 65 H -0.17 0.72 0.46 -0.55 8.42 8.87 1ao0B1 LYS 65 HA -0.11 0.37 0.85 -0.75 4.32 4.67 1ao0B1 LYS 65 HB2 -0.26 -0.16 0.09 -0.04 1.87 1.49 1ao0B1 LYS 65 HB3 -0.14 0.05 -0.04 -0.04 1.79 1.62 1ao0B1 LYS 65 HG2 -0.21 0.06 0.05 -0.04 1.46 1.32 1ao0B1 LYS 65 HG3 -0.68 0.00 -0.26 -0.04 1.46 0.49 1ao0B1 LYS 65 HD2 -0.31 -0.10 -0.05 -0.04 1.69 1.20 1ao0B1 LYS 65 HD3 -0.10 0.06 -0.02 -0.04 1.68 1.57 1ao0B1 LYS 65 HE2 -0.02 0.02 -0.28 -0.04 2.99 2.67 1ao0B1 LYS 65 HE3 -0.15 -0.05 -0.10 -0.04 2.99 2.65 1ao0B1 GLY 66 H -0.28 0.23 0.42 -0.55 8.43 8.26 1ao0B1 GLY 66 HA2 -0.25 0.28 0.54 -0.51 4.01 4.08 1ao0B1 GLY 66 HA3 -0.59 0.04 0.55 -0.51 4.01 3.49 1ao0B1 ALA 67 H 0.10 0.63 0.32 -0.55 8.40 8.90 1ao0B1 ALA 67 HA 0.11 0.17 0.33 -0.75 4.34 4.20 1ao0B1 ALA 67 HB3 0.08 0.02 -0.08 -0.04 1.41 1.39 1ao0B1 ILE 68 H 0.13 0.59 0.35 -0.55 8.25 8.77 1ao0B1 ILE 68 HA 0.16 0.25 0.89 -0.75 4.18 4.73 1ao0B1 ILE 68 HB 0.13 0.01 0.04 -0.04 1.89 2.03 1ao0B1 ILE 68 HG12 0.12 -0.02 -0.13 -0.04 1.49 1.42 1ao0B1 ILE 68 HG13 0.11 -0.02 -0.05 -0.04 1.21 1.21 1ao0B1 ILE 68 HG23 0.15 -0.03 -0.23 -0.04 0.93 0.78 1ao0B1 ILE 68 HD13 0.10 -0.01 -0.38 -0.04 0.88 0.56 1ao0B1 GLY 69 H 0.19 0.71 0.44 -0.55 8.43 9.22 1ao0B1 GLY 69 HA2 0.14 0.25 0.87 -0.51 4.01 4.75 1ao0B1 GLY 69 HA3 0.13 0.01 0.43 -0.51 4.01 4.07 1ao0B1 HIS 70 H 0.16 0.64 0.39 -0.55 8.41 9.05 1ao0B1 HIS 70 HA 0.05 0.24 1.03 -0.75 4.63 5.20 1ao0B1 HIS 70 HB2 0.06 -0.10 -0.32 -0.04 3.26 2.85 1ao0B1 HIS 70 HB3 0.03 0.17 -0.51 -0.04 3.20 2.85 1ao0B1 HIS 70 HD2 0.03 -0.07 -0.11 -0.04 6.97 6.77 1ao0B1 HIS 70 HE1 0.02 -0.05 -0.11 -0.04 7.75 7.57 1ao0B1 VAL 71 H -0.44 0.61 0.32 -0.55 8.24 8.18 1ao0B1 VAL 71 HA -0.07 0.22 0.93 -0.75 4.13 4.46 1ao0B1 VAL 71 HB -0.18 -0.10 0.11 -0.04 2.12 1.91 1ao0B1 VAL 71 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.72 1ao0B1 VAL 71 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.68 1ao0B1 ARG 72 H 0.01 0.46 -0.01 -0.55 8.46 8.36 1ao0B1 ARG 72 HA 0.05 0.09 0.63 -0.75 4.34 4.35 1ao0B1 ARG 72 HB2 0.39 -0.03 -0.07 -0.04 1.90 2.14 1ao0B1 ARG 72 HB3 0.13 -0.01 -0.07 -0.04 1.80 1.81 1ao0B1 ARG 72 HG2 0.10 -0.14 -0.51 -0.04 1.67 1.08 1ao0B1 ARG 72 HG3 0.16 0.15 -0.10 -0.04 1.67 1.85 1ao0B1 ARG 72 HD2 0.11 0.02 -0.08 -0.04 3.22 3.23 1ao0B1 ARG 72 HD3 0.07 0.01 -0.25 -0.04 3.22 3.01 1ao0B1 TYR 73 H 0.18 0.19 0.28 -0.55 8.29 8.38 1ao0B1 TYR 73 HA 0.03 -0.07 0.87 -0.75 4.56 4.64 1ao0B1 TYR 73 HB2 0.07 0.53 0.39 -0.04 3.06 4.01 1ao0B1 TYR 73 HB3 0.03 -0.14 0.20 -0.04 2.98 3.03 1ao0B1 TYR 73 HD2 0.16 0.10 -0.37 -0.04 7.15 7.00 1ao0B1 TYR 73 HE2 0.19 -0.03 -0.13 -0.04 6.85 6.84 1ao0B1 ALA 74 H -0.16 0.22 0.13 -0.55 8.40 8.04 1ao0B1 ALA 74 HA 0.27 0.05 0.36 -0.75 4.34 4.27 1ao0B1 ALA 74 HB3 0.07 0.04 -0.07 -0.04 1.41 1.41 1ao0B1 THR 75 H 0.15 0.15 0.04 -0.55 8.28 8.06 1ao0B1 THR 75 HA 0.07 0.18 0.60 -0.75 4.39 4.49 1ao0B1 THR 75 HB -0.02 0.02 0.07 -0.04 4.32 4.35 1ao0B1 THR 75 HG23 0.27 -0.00 -0.03 -0.04 1.22 1.41 1ao0B1 GLY 80 HA2 0.07 -0.02 0.24 -0.51 4.01 3.79 1ao0B1 GLY 80 HA3 0.05 -0.05 0.19 -0.51 4.01 3.70 1ao0B1 TYR 81 H 0.17 0.14 0.15 -0.55 8.29 8.20 1ao0B1 TYR 81 HA 0.00 0.17 0.68 -0.75 4.56 4.65 1ao0B1 TYR 81 HB2 -0.00 0.02 0.12 -0.04 3.06 3.16 1ao0B1 TYR 81 HB3 0.00 -0.03 0.13 -0.04 2.98 3.05 1ao0B1 TYR 81 HD2 -0.02 -0.06 -0.08 -0.04 7.15 6.95 1ao0B1 TYR 81 HE2 -0.04 0.16 -0.02 -0.04 6.85 6.91 1ao0B1 GLU 82 H 0.11 0.05 -0.02 -0.55 8.60 8.19 1ao0B1 GLU 82 HA -0.07 0.12 0.36 -0.75 4.29 3.94 1ao0B1 GLU 82 HB2 0.03 0.08 0.13 -0.04 2.09 2.29 1ao0B1 GLU 82 HB3 0.07 -0.01 0.15 -0.04 1.99 2.17 1ao0B1 GLU 82 HG2 0.02 -0.04 -0.11 -0.04 2.34 2.17 1ao0B1 GLU 82 HG3 0.04 0.16 0.09 -0.04 2.34 2.59 1ao0B1 ASN 83 H -0.03 0.16 -0.85 -0.55 8.53 7.26 1ao0B1 ASN 83 HA -0.04 -0.03 0.31 -0.75 4.76 4.25 1ao0B1 ASN 83 HB2 0.01 0.28 -0.07 -0.04 2.88 3.06 1ao0B1 ASN 83 HB3 0.01 -0.07 0.03 -0.04 2.79 2.72 1ao0B1 ASN 83 HD21 0.03 -0.01 -0.01 -0.04 7.03 6.99 1ao0B1 ASN 83 HD22 0.03 0.29 0.02 -0.04 7.74 8.04 1ao0B1 VAL 84 H -0.16 0.36 -0.34 -0.55 8.24 7.55 1ao0B1 VAL 84 HA -0.02 -0.03 0.48 -0.75 4.13 3.80 1ao0B1 VAL 84 HB -0.28 0.11 0.08 -0.04 2.12 2.00 1ao0B1 VAL 84 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.77 1ao0B1 VAL 84 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.89 1ao0B1 GLN 85 H -0.05 0.04 0.05 -0.55 8.47 7.96 1ao0B1 GLN 85 HA -0.15 0.43 0.43 -0.75 4.36 4.32 1ao0B1 GLN 85 HB2 -0.98 -0.04 -0.06 -0.04 2.15 1.03 1ao0B1 GLN 85 HB3 -0.27 -0.08 0.07 -0.04 2.02 1.71 1ao0B1 GLN 85 HG2 -0.17 0.03 -0.21 -0.04 2.40 2.01 1ao0B1 GLN 85 HG3 -0.24 0.21 -0.17 -0.04 2.39 2.14 1ao0B1 GLN 85 HE21 -0.04 -0.08 0.04 -0.04 6.97 6.85 1ao0B1 GLN 85 HE22 -0.11 0.17 0.01 -0.04 7.69 7.72 1ao0B1 PRO 86 HA -0.06 0.07 0.27 -0.51 4.44 4.21 1ao0B1 PRO 86 HB2 0.01 0.03 -0.22 -0.04 2.28 2.06 1ao0B1 PRO 86 HB3 0.04 -0.01 -0.23 -0.04 2.02 1.78 1ao0B1 PRO 86 HG2 0.08 0.07 -0.23 -0.04 2.03 1.92 1ao0B1 PRO 86 HG3 0.11 -0.07 -0.30 -0.04 2.03 1.73 1ao0B1 PRO 86 HD2 0.05 0.07 -0.30 -0.04 3.68 3.45 1ao0B1 PRO 86 HD3 0.11 0.21 0.41 -0.04 3.65 4.34 1ao0B1 LEU 87 H -0.06 0.50 0.29 -0.55 8.37 8.56 1ao0B1 LEU 87 HA -0.25 0.25 0.81 -0.75 4.35 4.40 1ao0B1 LEU 87 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.63 1ao0B1 LEU 87 HB3 -0.43 0.05 -0.01 -0.04 1.64 1.22 1ao0B1 LEU 87 HG -0.07 -0.07 -0.04 -0.04 1.64 1.43 1ao0B1 LEU 87 HD13 0.09 -0.05 -0.13 -0.04 0.93 0.79 1ao0B1 LEU 87 HD23 -0.16 0.07 0.04 -0.04 0.89 0.80 1ao0B1 LEU 88 H -0.39 0.28 0.11 -0.55 8.37 7.82 1ao0B1 LEU 88 HA -0.12 0.21 1.05 -0.75 4.35 4.74 1ao0B1 LEU 88 HB2 -0.06 -0.00 -0.14 -0.04 1.64 1.39 1ao0B1 LEU 88 HB3 -0.12 0.02 0.00 -0.04 1.64 1.50 1ao0B1 LEU 88 HG -0.03 -0.03 -0.39 -0.04 1.64 1.15 1ao0B1 LEU 88 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 1ao0B1 LEU 88 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 1ao0B1 PHE 89 H 0.08 0.60 0.28 -0.55 8.34 8.75 1ao0B1 PHE 89 HA 0.01 0.12 0.94 -0.75 4.62 4.94 1ao0B1 PHE 89 HB2 -0.00 0.01 0.13 -0.04 3.15 3.25 1ao0B1 PHE 89 HB3 0.00 0.07 -0.01 -0.04 3.06 3.08 1ao0B1 PHE 89 HD2 0.00 0.06 -0.07 -0.04 7.28 7.24 1ao0B1 PHE 89 HE2 -0.01 -0.04 -0.11 -0.04 7.38 7.19 1ao0B1 PHE 89 HZ -0.04 -0.10 -0.08 -0.04 7.32 7.07 1ao0B1 ARG 90 H 0.15 0.18 0.18 -0.55 8.46 8.42 1ao0B1 ARG 90 HA 0.08 0.21 0.89 -0.75 4.34 4.76 1ao0B1 ARG 90 HB2 0.05 0.01 0.06 -0.04 1.90 1.98 1ao0B1 ARG 90 HB3 0.05 0.01 0.09 -0.04 1.80 1.90 1ao0B1 ARG 90 HG2 0.05 0.02 -0.33 -0.04 1.67 1.37 1ao0B1 ARG 90 HG3 0.04 0.02 -0.17 -0.04 1.67 1.52 1ao0B1 ARG 90 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1ao0B1 ARG 90 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 1ao0B1 SER 91 H 0.04 0.27 0.14 -0.55 8.46 8.36 1ao0B1 SER 91 HA 0.02 0.13 0.50 -0.75 4.49 4.38 1ao0B1 SER 91 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 1ao0B1 SER 91 HB3 0.02 0.19 -0.27 -0.04 3.93 3.82 1ao0B1 GLN 92 H 0.01 0.20 0.15 -0.55 8.47 8.28 1ao0B1 GLN 92 HA 0.01 0.09 0.28 -0.75 4.36 3.99 1ao0B1 GLN 92 HB2 0.00 -0.00 0.13 -0.04 2.15 2.24 1ao0B1 GLN 92 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1ao0B1 GLN 92 HG2 0.00 -0.03 0.15 -0.04 2.40 2.48 1ao0B1 GLN 92 HG3 0.00 0.05 0.06 -0.04 2.39 2.47 1ao0B1 GLN 92 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 1ao0B1 GLN 92 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1ao0B1 ASN 93 H 0.00 -0.03 -0.05 -0.55 8.53 7.90 1ao0B1 ASN 93 HA 0.00 0.24 0.66 -0.75 4.76 4.91 1ao0B1 ASN 93 HB2 -0.00 0.05 -0.04 -0.04 2.88 2.85 1ao0B1 ASN 93 HB3 0.00 0.05 0.05 -0.04 2.79 2.85 1ao0B1 ASN 93 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 1ao0B1 ASN 93 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 1ao0B1 ASN 94 H -0.00 -0.05 -0.09 -0.55 8.53 7.84 1ao0B1 ASN 94 HA -0.02 0.22 0.65 -0.75 4.76 4.86 1ao0B1 ASN 94 HB2 -0.02 0.07 -0.04 -0.04 2.88 2.85 1ao0B1 ASN 94 HB3 -0.04 0.05 0.07 -0.04 2.79 2.83 1ao0B1 ASN 94 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.98 1ao0B1 ASN 94 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.70 1ao0B1 GLY 95 H 0.01 0.11 -0.20 -0.55 8.43 7.80 1ao0B1 GLY 95 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 1ao0B1 GLY 95 HA3 0.02 0.02 0.35 -0.51 4.01 3.88 1ao0B1 SER 96 H 0.04 0.04 0.27 -0.55 8.46 8.26 1ao0B1 SER 96 HA 0.07 0.37 1.03 -0.75 4.49 5.20 1ao0B1 SER 96 HB2 0.06 -0.13 0.02 -0.04 3.95 3.85 1ao0B1 SER 96 HB3 0.07 0.08 -0.02 -0.04 3.93 4.02 1ao0B1 LEU 97 H 0.12 0.72 0.35 -0.55 8.37 9.02 1ao0B1 LEU 97 HA 0.07 0.22 0.99 -0.75 4.35 4.87 1ao0B1 LEU 97 HB2 0.04 0.02 -0.26 -0.04 1.64 1.40 1ao0B1 LEU 97 HB3 0.15 -0.02 0.05 -0.04 1.64 1.78 1ao0B1 LEU 97 HG 0.07 0.03 -0.21 -0.04 1.64 1.48 1ao0B1 LEU 97 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 1ao0B1 LEU 97 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 1ao0B1 ALA 98 H 0.08 0.78 0.43 -0.55 8.40 9.13 1ao0B1 ALA 98 HA 0.05 0.47 1.08 -0.75 4.34 5.18 1ao0B1 ALA 98 HB3 0.05 -0.03 0.03 -0.04 1.41 1.42 1ao0B1 LEU 99 H 0.05 0.63 0.34 -0.55 8.37 8.83 1ao0B1 LEU 99 HA 0.09 0.34 1.15 -0.75 4.35 5.18 1ao0B1 LEU 99 HB2 0.11 -0.09 -0.03 -0.04 1.64 1.59 1ao0B1 LEU 99 HB3 0.07 0.01 -0.06 -0.04 1.64 1.61 1ao0B1 LEU 99 HG 0.12 -0.09 -0.60 -0.04 1.64 1.03 1ao0B1 LEU 99 HD13 0.17 0.03 -0.17 -0.04 0.93 0.91 1ao0B1 LEU 99 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 1ao0B1 ALA 100 H 0.18 0.81 0.39 -0.55 8.40 9.24 1ao0B1 ALA 100 HA 0.04 0.05 0.73 -0.75 4.34 4.41 1ao0B1 ALA 100 HB3 0.15 0.02 -0.09 -0.04 1.41 1.45 1ao0B1 HIS 101 H 0.09 0.21 0.15 -0.55 8.41 8.31 1ao0B1 HIS 101 HA -0.16 0.43 1.03 -0.75 4.63 5.17 1ao0B1 HIS 101 HB2 0.24 -0.02 -0.17 -0.04 3.26 3.28 1ao0B1 HIS 101 HB3 0.03 -0.09 0.02 -0.04 3.20 3.12 1ao0B1 HIS 101 HD2 -0.83 0.24 0.01 -0.04 6.97 6.34 1ao0B1 HIS 101 HE1 0.01 -0.15 -0.37 -0.04 7.75 7.20 1ao0B1 ASN 102 H -0.15 0.62 0.27 -0.55 8.53 8.72 1ao0B1 ASN 102 HA -0.24 0.13 0.55 -0.75 4.76 4.45 1ao0B1 ASN 102 HB2 -0.06 0.05 -0.14 -0.04 2.88 2.69 1ao0B1 ASN 102 HB3 -0.07 -0.07 0.10 -0.04 2.79 2.71 1ao0B1 ASN 102 HD21 -0.17 -0.00 0.09 -0.04 7.03 6.90 1ao0B1 ASN 102 HD22 -0.17 -0.12 0.18 -0.04 7.74 7.59 1ao0B1 GLY 103 H -0.40 0.26 0.18 -0.55 8.43 7.92 1ao0B1 GLY 103 HA2 -0.12 0.19 0.24 -0.51 4.01 3.81 1ao0B1 GLY 103 HA3 -0.09 0.13 0.68 -0.51 4.01 4.22 1ao0B1 ASN 104 H 0.19 0.43 0.29 -0.55 8.53 8.89 1ao0B1 ASN 104 HA 0.23 0.02 0.53 -0.75 4.76 4.79 1ao0B1 ASN 104 HB2 0.02 -0.07 -0.33 -0.04 2.88 2.47 1ao0B1 ASN 104 HB3 0.09 0.03 -0.02 -0.04 2.79 2.85 1ao0B1 ASN 104 HD21 0.06 0.08 -0.17 -0.04 7.03 6.96 1ao0B1 ASN 104 HD22 0.05 0.39 -0.10 -0.04 7.74 8.04 1ao0B1 LEU 105 H 0.17 0.13 0.13 -0.55 8.37 8.25 1ao0B1 LEU 105 HA 0.18 0.23 0.76 -0.75 4.35 4.77 1ao0B1 LEU 105 HB2 0.05 -0.05 0.24 -0.04 1.64 1.83 1ao0B1 LEU 105 HB3 0.06 -0.03 0.11 -0.04 1.64 1.74 1ao0B1 LEU 105 HG 0.02 -0.07 -0.08 -0.04 1.64 1.47 1ao0B1 LEU 105 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.79 1ao0B1 LEU 105 HD23 0.09 0.03 -0.35 -0.04 0.89 0.62 1ao0B1 VAL 106 H 0.14 0.61 0.52 -0.55 8.24 8.96 1ao0B1 VAL 106 HA 0.01 0.14 0.52 -0.75 4.13 4.04 1ao0B1 VAL 106 HB 0.04 -0.01 0.12 -0.04 2.12 2.24 1ao0B1 VAL 106 HG13 0.04 0.02 -0.25 -0.04 0.97 0.74 1ao0B1 VAL 106 HG23 -0.26 0.01 0.12 -0.04 0.95 0.78 1ao0B1 ASN 107 H 0.11 0.12 -0.22 -0.55 8.53 8.00 1ao0B1 ASN 107 HA 0.11 0.16 0.82 -0.75 4.76 5.10 1ao0B1 ASN 107 HB2 -0.06 0.00 0.16 -0.04 2.88 2.94 1ao0B1 ASN 107 HB3 0.26 0.04 -0.01 -0.04 2.79 3.04 1ao0B1 ASN 107 HD21 0.03 0.46 0.23 -0.04 7.03 7.70 1ao0B1 ASN 107 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 1ao0B1 ALA 108 H 0.03 0.40 -0.18 -0.55 8.40 8.09 1ao0B1 ALA 108 HA -0.04 0.03 0.20 -0.75 4.34 3.78 1ao0B1 ALA 108 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1ao0B1 THR 109 H -0.03 0.11 -0.28 -0.55 8.28 7.53 1ao0B1 THR 109 HA -0.08 0.08 0.41 -0.75 4.39 4.05 1ao0B1 THR 109 HB -0.03 -0.10 -0.08 -0.04 4.32 4.06 1ao0B1 THR 109 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 1ao0B1 GLN 110 H -0.05 0.08 -0.15 -0.55 8.47 7.80 1ao0B1 GLN 110 HA -0.06 0.03 0.41 -0.75 4.36 3.99 1ao0B1 GLN 110 HB2 -0.08 0.20 0.21 -0.04 2.15 2.44 1ao0B1 GLN 110 HB3 -0.09 0.05 -0.02 -0.04 2.02 1.92 1ao0B1 GLN 110 HG2 -0.12 0.03 0.04 -0.04 2.40 2.31 1ao0B1 GLN 110 HG3 -0.12 -0.09 0.05 -0.04 2.39 2.20 1ao0B1 GLN 110 HE21 -0.93 0.02 0.02 -0.04 6.97 6.04 1ao0B1 GLN 110 HE22 -0.30 -0.09 0.04 -0.04 7.69 7.30 1ao0B1 LEU 111 H -0.05 0.41 -0.18 -0.55 8.37 8.00 1ao0B1 LEU 111 HA -0.02 0.02 0.12 -0.75 4.35 3.72 1ao0B1 LEU 111 HB2 -0.04 0.01 -0.01 -0.04 1.64 1.56 1ao0B1 LEU 111 HB3 0.00 0.01 -0.08 -0.04 1.64 1.53 1ao0B1 LEU 111 HG -0.03 0.01 -0.04 -0.04 1.64 1.53 1ao0B1 LEU 111 HD13 -0.02 0.08 -0.24 -0.04 0.93 0.71 1ao0B1 LEU 111 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1ao0B1 LYS 112 H -0.10 0.55 -0.26 -0.55 8.42 8.07 1ao0B1 LYS 112 HA -0.13 -0.01 0.43 -0.75 4.32 3.86 1ao0B1 LYS 112 HB2 -0.19 0.13 0.21 -0.04 1.87 1.98 1ao0B1 LYS 112 HB3 -0.30 -0.02 0.02 -0.04 1.79 1.46 1ao0B1 LYS 112 HG2 -1.33 -0.05 -0.03 -0.04 1.46 0.02 1ao0B1 LYS 112 HG3 -0.38 0.02 -0.00 -0.04 1.46 1.06 1ao0B1 LYS 112 HD2 -0.25 -0.00 -0.08 -0.04 1.69 1.31 1ao0B1 LYS 112 HD3 -0.51 0.02 -0.07 -0.04 1.68 1.08 1ao0B1 LYS 112 HE2 -0.44 -0.04 -0.17 -0.04 2.99 2.30 1ao0B1 LYS 112 HE3 -0.21 -0.09 -0.18 -0.04 2.99 2.47 1ao0B1 GLN 113 H -0.04 0.53 -0.00 -0.55 8.47 8.42 1ao0B1 GLN 113 HA 0.03 0.00 0.27 -0.75 4.36 3.91 1ao0B1 GLN 113 HB2 -0.02 0.12 0.15 -0.04 2.15 2.37 1ao0B1 GLN 113 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 1ao0B1 GLN 113 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1ao0B1 GLN 113 HG3 -0.03 0.10 0.11 -0.04 2.39 2.53 1ao0B1 GLN 113 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1ao0B1 GLN 113 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.62 1ao0B1 GLN 114 H 0.00 0.48 -0.12 -0.55 8.47 8.29 1ao0B1 GLN 114 HA 0.01 0.02 0.57 -0.75 4.36 4.21 1ao0B1 GLN 114 HB2 0.01 0.09 0.12 -0.04 2.15 2.32 1ao0B1 GLN 114 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1ao0B1 GLN 114 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 1ao0B1 GLN 114 HG3 -0.02 0.17 0.03 -0.04 2.39 2.53 1ao0B1 GLN 114 HE21 -0.06 -0.01 -0.08 -0.04 6.97 6.77 1ao0B1 GLN 114 HE22 -0.05 -0.03 -0.10 -0.04 7.69 7.47 1ao0B1 LEU 115 H 0.10 0.70 -0.11 -0.55 8.37 8.51 1ao0B1 LEU 115 HA 0.04 0.02 0.11 -0.75 4.35 3.77 1ao0B1 LEU 115 HB2 0.38 0.13 0.18 -0.04 1.64 2.28 1ao0B1 LEU 115 HB3 0.20 -0.09 -0.01 -0.04 1.64 1.70 1ao0B1 LEU 115 HG 0.09 -0.01 -0.02 -0.04 1.64 1.66 1ao0B1 LEU 115 HD13 0.26 -0.02 -0.11 -0.04 0.93 1.02 1ao0B1 LEU 115 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 1ao0B1 GLU 116 H 0.15 0.50 -0.26 -0.55 8.60 8.45 1ao0B1 GLU 116 HA 0.10 0.18 0.51 -0.75 4.29 4.33 1ao0B1 GLU 116 HB2 0.12 0.05 0.11 -0.04 2.09 2.34 1ao0B1 GLU 116 HB3 0.09 -0.04 0.04 -0.04 1.99 2.04 1ao0B1 GLU 116 HG2 0.20 0.12 0.07 -0.04 2.34 2.68 1ao0B1 GLU 116 HG3 0.51 -0.06 -0.06 -0.04 2.34 2.69 1ao0B1 ASN 117 H 0.04 0.69 -0.01 -0.55 8.53 8.70 1ao0B1 ASN 117 HA 0.01 0.00 0.37 -0.75 4.76 4.39 1ao0B1 ASN 117 HB2 0.01 0.13 0.24 -0.04 2.88 3.22 1ao0B1 ASN 117 HB3 0.00 -0.08 0.09 -0.04 2.79 2.77 1ao0B1 ASN 117 HD21 0.00 -0.10 -0.05 -0.04 7.03 6.83 1ao0B1 ASN 117 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.62 1ao0B1 GLN 118 H 0.01 0.39 -0.30 -0.55 8.47 8.02 1ao0B1 GLN 118 HA -0.02 0.06 0.63 -0.75 4.36 4.27 1ao0B1 GLN 118 HB2 -0.03 0.06 -0.03 -0.04 2.15 2.12 1ao0B1 GLN 118 HB3 -0.04 -0.05 0.10 -0.04 2.02 1.99 1ao0B1 GLN 118 HG2 -0.02 -0.06 -0.03 -0.04 2.40 2.26 1ao0B1 GLN 118 HG3 -0.00 0.21 -0.01 -0.04 2.39 2.55 1ao0B1 GLN 118 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.91 1ao0B1 GLN 118 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 1ao0B1 GLY 119 H -0.02 0.40 -0.54 -0.55 8.43 7.73 1ao0B1 GLY 119 HA2 -0.03 0.02 0.20 -0.51 4.01 3.69 1ao0B1 GLY 119 HA3 -0.05 0.05 0.41 -0.51 4.01 3.91 1ao0B1 SER 120 H -0.08 0.60 0.17 -0.55 8.46 8.61 1ao0B1 SER 120 HA -0.32 0.04 0.66 -0.75 4.49 4.12 1ao0B1 SER 120 HB2 -0.13 0.10 -0.22 -0.04 3.95 3.66 1ao0B1 SER 120 HB3 -0.67 -0.08 -0.12 -0.04 3.93 3.01 1ao0B1 ILE 121 H -0.23 0.16 0.16 -0.55 8.25 7.80 1ao0B1 ILE 121 HA -0.01 0.18 0.80 -0.75 4.18 4.40 1ao0B1 ILE 121 HB -0.04 -0.04 0.06 -0.04 1.89 1.82 1ao0B1 ILE 121 HG12 -0.04 0.10 -0.12 -0.04 1.49 1.39 1ao0B1 ILE 121 HG13 -0.06 0.02 0.01 -0.04 1.21 1.15 1ao0B1 ILE 121 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 1ao0B1 ILE 121 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1ao0B1 PHE 122 H 0.21 0.21 0.02 -0.55 8.34 8.23 1ao0B1 PHE 122 HA 0.08 0.11 0.91 -0.75 4.62 4.96 1ao0B1 PHE 122 HB2 0.03 0.02 0.06 -0.04 3.15 3.23 1ao0B1 PHE 122 HB3 0.00 0.09 -0.00 -0.04 3.06 3.11 1ao0B1 PHE 122 HD2 -0.07 -0.01 -0.14 -0.04 7.28 7.02 1ao0B1 PHE 122 HE2 -0.13 0.03 -0.22 -0.04 7.38 7.02 1ao0B1 PHE 122 HZ 0.12 0.02 -0.09 -0.04 7.32 7.33 1ao0B1 GLN 123 H 0.16 0.05 0.18 -0.55 8.47 8.31 1ao0B1 GLN 123 HA 0.10 0.23 0.88 -0.75 4.36 4.81 1ao0B1 GLN 123 HB2 0.11 -0.01 0.00 -0.04 2.15 2.21 1ao0B1 GLN 123 HB3 0.08 0.00 0.06 -0.04 2.02 2.12 1ao0B1 GLN 123 HG2 0.08 0.05 -0.31 -0.04 2.40 2.18 1ao0B1 GLN 123 HG3 0.10 0.06 -0.13 -0.04 2.39 2.38 1ao0B1 GLN 123 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 1ao0B1 GLN 123 HE22 0.06 0.05 -0.06 -0.04 7.69 7.70 1ao0B1 THR 124 H 0.13 -0.04 0.11 -0.55 8.28 7.93 1ao0B1 THR 124 HA 0.04 0.23 0.72 -0.75 4.39 4.62 1ao0B1 THR 124 HB 0.01 0.05 -0.00 -0.04 4.32 4.34 1ao0B1 THR 124 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 1ao0B1 SER 125 H 0.02 0.17 0.04 -0.55 8.46 8.15 1ao0B1 SER 125 HA -0.01 0.22 0.73 -0.75 4.49 4.67 1ao0B1 SER 125 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 1ao0B1 SER 125 HB3 0.02 0.07 0.03 -0.04 3.93 4.01 1ao0B1 SER 126 H 0.03 0.02 -0.15 -0.55 8.46 7.81 1ao0B1 SER 126 HA 0.04 0.18 0.35 -0.75 4.49 4.30 1ao0B1 SER 126 HB2 0.05 -0.03 0.06 -0.04 3.95 3.99 1ao0B1 SER 126 HB3 0.02 0.15 0.06 -0.04 3.93 4.12 1ao0B1 ASP 127 H 0.09 0.23 0.17 -0.55 8.40 8.35 1ao0B1 ASP 127 HA -0.00 0.12 0.51 -0.75 4.63 4.50 1ao0B1 ASP 127 HB2 0.25 0.03 0.04 -0.04 2.71 2.99 1ao0B1 ASP 127 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.64 1ao0B1 THR 128 H 0.14 0.12 -0.21 -0.55 8.28 7.79 1ao0B1 THR 128 HA 0.20 0.06 0.13 -0.75 4.39 4.03 1ao0B1 THR 128 HB 0.08 0.04 -0.04 -0.04 4.32 4.36 1ao0B1 THR 128 HG23 0.13 0.06 -0.25 -0.04 1.22 1.12 1ao0B1 GLU 129 H 0.06 0.21 -0.70 -0.55 8.60 7.62 1ao0B1 GLU 129 HA 0.11 0.08 0.14 -0.75 4.29 3.86 1ao0B1 GLU 129 HB2 0.10 -0.08 -0.01 -0.04 2.09 2.06 1ao0B1 GLU 129 HB3 0.12 0.12 -0.07 -0.04 1.99 2.12 1ao0B1 GLU 129 HG2 -0.15 0.04 -0.02 -0.04 2.34 2.17 1ao0B1 GLU 129 HG3 0.26 0.04 -0.02 -0.04 2.34 2.59 1ao0B1 VAL 130 H 0.01 0.25 -0.15 -0.55 8.24 7.81 1ao0B1 VAL 130 HA 0.21 0.06 0.40 -0.75 4.13 4.06 1ao0B1 VAL 130 HB -0.03 0.12 0.14 -0.04 2.12 2.31 1ao0B1 VAL 130 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 1ao0B1 VAL 130 HG23 -0.17 0.01 0.00 -0.04 0.95 0.76 1ao0B1 LEU 131 H -0.08 0.34 -0.30 -0.55 8.37 7.78 1ao0B1 LEU 131 HA -0.20 0.04 0.18 -0.75 4.35 3.62 1ao0B1 LEU 131 HB2 -0.52 -0.06 -0.09 -0.04 1.64 0.93 1ao0B1 LEU 131 HB3 -0.31 0.19 -0.04 -0.04 1.64 1.44 1ao0B1 LEU 131 HG -0.34 0.02 -0.45 -0.04 1.64 0.83 1ao0B1 LEU 131 HD13 -0.43 -0.00 -0.12 -0.04 0.93 0.33 1ao0B1 LEU 131 HD23 -1.10 -0.01 -0.20 -0.04 0.89 -0.46 1ao0B1 ALA 132 H -0.08 0.31 -0.35 -0.55 8.40 7.73 1ao0B1 ALA 132 HA -0.15 0.00 0.37 -0.75 4.34 3.81 1ao0B1 ALA 132 HB3 -0.28 0.05 0.01 -0.04 1.41 1.15 1ao0B1 HIS 133 H -0.00 0.54 -0.16 -0.55 8.41 8.24 1ao0B1 HIS 133 HA -0.21 0.02 0.51 -0.75 4.63 4.21 1ao0B1 HIS 133 HB2 0.03 0.08 0.16 -0.04 3.26 3.49 1ao0B1 HIS 133 HB3 -0.11 -0.00 -0.02 -0.04 3.20 3.03 1ao0B1 HIS 133 HD2 -0.36 -0.05 -0.21 -0.04 6.97 6.30 1ao0B1 HIS 133 HE1 -1.07 0.24 -0.28 -0.04 7.75 6.59 1ao0B1 LEU 134 H 0.02 0.57 -0.06 -0.55 8.37 8.36 1ao0B1 LEU 134 HA -0.03 0.06 0.22 -0.75 4.35 3.85 1ao0B1 LEU 134 HB2 -0.10 0.03 -0.05 -0.04 1.64 1.48 1ao0B1 LEU 134 HB3 -0.07 -0.00 -0.09 -0.04 1.64 1.44 1ao0B1 LEU 134 HG -0.02 0.14 -0.12 -0.04 1.64 1.60 1ao0B1 LEU 134 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 1ao0B1 LEU 134 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 1ao0B1 ILE 135 H -0.11 0.45 -0.46 -0.55 8.25 7.58 1ao0B1 ILE 135 HA -0.11 0.01 0.16 -0.75 4.18 3.49 1ao0B1 ILE 135 HB -0.13 0.13 0.03 -0.04 1.89 1.88 1ao0B1 ILE 135 HG12 -0.16 -0.11 -0.25 -0.04 1.49 0.93 1ao0B1 ILE 135 HG13 -0.18 0.12 -0.07 -0.04 1.21 1.05 1ao0B1 ILE 135 HG23 -0.11 -0.04 -0.26 -0.04 0.93 0.48 1ao0B1 ILE 135 HD13 -0.18 -0.05 -0.20 -0.04 0.88 0.40 1ao0B1 LYS 136 H -0.11 0.35 -0.36 -0.55 8.42 7.75 1ao0B1 LYS 136 HA -0.09 -0.02 0.24 -0.75 4.32 3.69 1ao0B1 LYS 136 HB2 -0.16 -0.01 0.08 -0.04 1.87 1.74 1ao0B1 LYS 136 HB3 -0.16 0.04 0.19 -0.04 1.79 1.82 1ao0B1 LYS 136 HG2 -0.17 -0.05 -0.03 -0.04 1.46 1.17 1ao0B1 LYS 136 HG3 -0.12 0.03 -0.23 -0.04 1.46 1.10 1ao0B1 LYS 136 HD2 -0.09 0.03 0.01 -0.04 1.69 1.60 1ao0B1 LYS 136 HD3 -0.11 -0.04 -0.03 -0.04 1.68 1.46 1ao0B1 LYS 136 HE2 -0.09 -0.03 -0.03 -0.04 2.99 2.81 1ao0B1 LYS 136 HE3 -0.08 0.03 -0.05 -0.04 2.99 2.85 1ao0B1 ARG 137 H -0.10 0.50 -0.04 -0.55 8.46 8.27 1ao0B1 ARG 137 HA -0.06 0.04 0.45 -0.75 4.34 4.01 1ao0B1 ARG 137 HB2 -0.06 0.01 0.09 -0.04 1.90 1.90 1ao0B1 ARG 137 HB3 -0.06 -0.05 0.12 -0.04 1.80 1.76 1ao0B1 ARG 137 HG2 -0.13 -0.01 -0.03 -0.04 1.67 1.46 1ao0B1 ARG 137 HG3 -0.17 -0.01 0.06 -0.04 1.67 1.52 1ao0B1 ARG 137 HD2 -0.23 -0.08 -0.06 -0.04 3.22 2.81 1ao0B1 ARG 137 HD3 -0.08 -0.04 -0.07 -0.04 3.22 2.99 1ao0B1 SER 138 H -0.03 0.75 -0.39 -0.55 8.46 8.24 1ao0B1 SER 138 HA 0.02 0.03 0.76 -0.75 4.49 4.55 1ao0B1 SER 138 HB2 -0.02 0.24 -0.05 -0.04 3.95 4.08 1ao0B1 SER 138 HB3 -0.02 0.35 -0.00 -0.04 3.93 4.22 1ao0B1 GLY 139 H 0.07 0.08 0.08 -0.55 8.43 8.11 1ao0B1 GLY 139 HA2 -0.00 0.09 0.16 -0.51 4.01 3.75 1ao0B1 GLY 139 HA3 -0.05 -0.05 0.26 -0.51 4.01 3.66 1ao0B1 HIS 140 H 0.45 0.03 -0.19 -0.55 8.41 8.15 1ao0B1 HIS 140 HA 0.04 0.01 -0.02 -0.75 4.63 3.91 1ao0B1 HIS 140 HB2 -0.01 0.05 -0.17 -0.04 3.26 3.09 1ao0B1 HIS 140 HB3 0.03 -0.17 0.00 -0.04 3.20 3.03 1ao0B1 HIS 140 HD2 0.02 -0.04 -0.05 -0.04 6.97 6.85 1ao0B1 HIS 140 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 1ao0B1 PHE 141 H 0.26 0.02 0.13 -0.55 8.34 8.19 1ao0B1 PHE 141 HA 0.01 0.19 0.38 -0.75 4.62 4.44 1ao0B1 PHE 141 HB2 0.00 0.03 0.13 -0.04 3.15 3.27 1ao0B1 PHE 141 HB3 0.02 -0.11 0.14 -0.04 3.06 3.07 1ao0B1 PHE 141 HD2 -0.00 0.01 0.00 -0.04 7.28 7.25 1ao0B1 PHE 141 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.32 1ao0B1 PHE 141 HZ -0.00 0.00 -0.01 -0.04 7.32 7.26 1ao0B1 THR 142 H 0.08 -0.01 -0.01 -0.55 8.28 7.78 1ao0B1 THR 142 HA -0.31 0.29 0.77 -0.75 4.39 4.39 1ao0B1 THR 142 HB -0.10 -0.07 0.02 -0.04 4.32 4.13 1ao0B1 THR 142 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1ao0B1 LEU 143 H -0.14 0.19 0.11 -0.55 8.37 7.98 1ao0B1 LEU 143 HA -0.10 0.20 0.26 -0.75 4.35 3.95 1ao0B1 LEU 143 HB2 -0.10 0.12 0.05 -0.04 1.64 1.66 1ao0B1 LEU 143 HB3 -0.10 -0.08 0.04 -0.04 1.64 1.46 1ao0B1 LEU 143 HG -0.10 -0.03 -0.33 -0.04 1.64 1.14 1ao0B1 LEU 143 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 1ao0B1 LEU 143 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67 1ao0B1 LYS 144 H -0.09 0.10 -0.14 -0.55 8.42 7.74 1ao0B1 LYS 144 HA -0.09 0.09 0.26 -0.75 4.32 3.83 1ao0B1 LYS 144 HB2 -0.07 0.03 0.04 -0.04 1.87 1.83 1ao0B1 LYS 144 HB3 -0.05 -0.07 0.03 -0.04 1.79 1.65 1ao0B1 LYS 144 HG2 -0.04 0.02 -0.21 -0.04 1.46 1.19 1ao0B1 LYS 144 HG3 -0.05 0.04 -0.06 -0.04 1.46 1.35 1ao0B1 LYS 144 HD2 -0.02 0.05 -0.09 -0.04 1.69 1.59 1ao0B1 LYS 144 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 1ao0B1 LYS 144 HE2 -0.01 -0.08 -0.08 -0.04 2.99 2.78 1ao0B1 LYS 144 HE3 -0.01 0.03 -0.12 -0.04 2.99 2.85 1ao0B1 ASP 145 H -0.07 0.06 -0.58 -0.55 8.40 7.25 1ao0B1 ASP 145 HA -0.14 0.05 0.02 -0.75 4.63 3.80 1ao0B1 ASP 145 HB2 -0.01 0.06 0.01 -0.04 2.71 2.73 1ao0B1 ASP 145 HB3 -0.16 0.02 -0.08 -0.04 2.70 2.45 1ao0B1 GLN 146 H -0.12 0.56 -0.03 -0.55 8.47 8.33 1ao0B1 GLN 146 HA -0.19 -0.04 0.40 -0.75 4.36 3.78 1ao0B1 GLN 146 HB2 -0.11 -0.07 0.08 -0.04 2.15 2.01 1ao0B1 GLN 146 HB3 -0.10 0.10 -0.05 -0.04 2.02 1.93 1ao0B1 GLN 146 HG2 0.00 0.04 -0.13 -0.04 2.40 2.27 1ao0B1 GLN 146 HG3 -0.01 -0.10 -0.18 -0.04 2.39 2.06 1ao0B1 GLN 146 HE21 -0.06 -0.14 -0.10 -0.04 6.97 6.64 1ao0B1 GLN 146 HE22 -0.00 0.23 -0.13 -0.04 7.69 7.74 1ao0B1 ILE 147 H -0.15 0.78 -0.20 -0.55 8.25 8.13 1ao0B1 ILE 147 HA -0.21 0.03 0.40 -0.75 4.18 3.64 1ao0B1 ILE 147 HB -0.15 0.18 0.07 -0.04 1.89 1.95 1ao0B1 ILE 147 HG12 -0.19 -0.04 -0.12 -0.04 1.49 1.10 1ao0B1 ILE 147 HG13 -0.15 0.02 -0.10 -0.04 1.21 0.94 1ao0B1 ILE 147 HG23 -0.23 -0.02 -0.24 -0.04 0.93 0.40 1ao0B1 ILE 147 HD13 -0.11 -0.03 -0.22 -0.04 0.88 0.48 1ao0B1 LYS 148 H -0.16 0.63 0.00 -0.55 8.42 8.34 1ao0B1 LYS 148 HA -0.18 -0.03 0.13 -0.75 4.32 3.48 1ao0B1 LYS 148 HB2 -0.12 0.04 0.08 -0.04 1.87 1.83 1ao0B1 LYS 148 HB3 0.00 0.00 -0.02 -0.04 1.79 1.74 1ao0B1 LYS 148 HG2 0.01 -0.03 -0.10 -0.04 1.46 1.30 1ao0B1 LYS 148 HG3 -0.07 0.26 -0.06 -0.04 1.46 1.55 1ao0B1 LYS 148 HD2 0.01 -0.05 -0.14 -0.04 1.69 1.46 1ao0B1 LYS 148 HD3 -0.03 -0.08 -0.15 -0.04 1.68 1.39 1ao0B1 LYS 148 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1ao0B1 LYS 148 HE3 0.10 0.16 -0.03 -0.04 2.99 3.18 1ao0B1 ASN 149 H -0.24 0.63 -0.32 -0.55 8.53 8.05 1ao0B1 ASN 149 HA -0.07 -0.02 0.30 -0.75 4.76 4.22 1ao0B1 ASN 149 HB2 -0.43 -0.08 0.05 -0.04 2.88 2.37 1ao0B1 ASN 149 HB3 -0.28 0.15 0.12 -0.04 2.79 2.74 1ao0B1 ASN 149 HD21 0.08 -0.02 -0.05 -0.04 7.03 7.00 1ao0B1 ASN 149 HD22 0.04 -0.02 0.01 -0.04 7.74 7.74 1ao0B1 SER 150 H -0.17 0.59 -0.21 -0.55 8.46 8.13 1ao0B1 SER 150 HA -0.10 -0.00 0.22 -0.75 4.49 3.86 1ao0B1 SER 150 HB2 -0.22 0.01 0.10 -0.04 3.95 3.80 1ao0B1 SER 150 HB3 -0.17 -0.15 -0.07 -0.04 3.93 3.50 1ao0B1 LEU 151 H -0.23 0.76 -0.28 -0.55 8.37 8.07 1ao0B1 LEU 151 HA -0.35 -0.10 -0.01 -0.75 4.35 3.14 1ao0B1 LEU 151 HB2 -0.47 0.21 0.08 -0.04 1.64 1.42 1ao0B1 LEU 151 HB3 -0.70 -0.07 -0.07 -0.04 1.64 0.75 1ao0B1 LEU 151 HG -0.41 0.14 -0.19 -0.04 1.64 1.15 1ao0B1 LEU 151 HD13 -0.84 -0.02 -0.25 -0.04 0.93 -0.22 1ao0B1 LEU 151 HD23 -0.42 -0.04 -0.19 -0.04 0.89 0.21 1ao0B1 SER 152 H -0.05 0.48 -0.22 -0.55 8.46 8.12 1ao0B1 SER 152 HA 0.18 -0.02 0.10 -0.75 4.49 3.99 1ao0B1 SER 152 HB2 0.09 -0.11 0.15 -0.04 3.95 4.04 1ao0B1 SER 152 HB3 0.12 0.06 0.17 -0.04 3.93 4.24 1ao0B1 MET 153 H -0.04 0.54 -0.64 -0.55 8.47 7.78 1ao0B1 MET 153 HA 0.02 0.10 0.83 -0.75 4.52 4.71 1ao0B1 MET 153 HB2 -0.04 0.09 0.01 -0.04 2.15 2.17 1ao0B1 MET 153 HB3 -0.02 -0.14 0.07 -0.04 2.03 1.90 1ao0B1 MET 153 HG2 0.00 -0.06 -0.13 -0.04 2.63 2.40 1ao0B1 MET 153 HG3 -0.03 0.33 -0.01 -0.04 2.56 2.81 1ao0B1 MET 153 HE3 -0.03 0.02 -0.22 -0.04 2.10 1.83 1ao0B1 LEU 154 H -0.04 0.74 0.08 -0.55 8.37 8.61 1ao0B1 LEU 154 HA 0.00 -0.09 0.54 -0.75 4.35 4.04 1ao0B1 LEU 154 HB2 -0.23 0.07 -0.01 -0.04 1.64 1.43 1ao0B1 LEU 154 HB3 -0.16 -0.17 -0.11 -0.04 1.64 1.16 1ao0B1 LEU 154 HG -0.21 0.33 -0.02 -0.04 1.64 1.71 1ao0B1 LEU 154 HD13 -0.53 -0.04 -0.18 -0.04 0.93 0.14 1ao0B1 LEU 154 HD23 -0.13 -0.04 -0.19 -0.04 0.89 0.49 1ao0B1 LYS 155 H 0.12 0.02 0.16 -0.55 8.42 8.16 1ao0B1 LYS 155 HA 0.23 0.27 0.87 -0.75 4.32 4.94 1ao0B1 LYS 155 HB2 0.29 -0.19 0.08 -0.04 1.87 2.00 1ao0B1 LYS 155 HB3 0.23 0.04 0.05 -0.04 1.79 2.06 1ao0B1 LYS 155 HG2 0.15 0.12 -0.35 -0.04 1.46 1.34 1ao0B1 LYS 155 HG3 0.32 -0.04 -0.05 -0.04 1.46 1.65 1ao0B1 LYS 155 HD2 0.28 -0.07 -0.01 -0.04 1.69 1.84 1ao0B1 LYS 155 HD3 0.18 0.01 0.05 -0.04 1.68 1.88 1ao0B1 LYS 155 HE2 0.11 0.17 -0.26 -0.04 2.99 2.97 1ao0B1 LYS 155 HE3 0.11 -0.05 -0.06 -0.04 2.99 2.95 1ao0B1 GLY 156 H 0.24 0.31 0.16 -0.55 8.43 8.59 1ao0B1 GLY 156 HA2 0.32 0.05 0.32 -0.51 4.01 4.19 1ao0B1 GLY 156 HA3 0.27 0.14 1.18 -0.51 4.01 5.09 1ao0B1 ALA 157 H 0.34 0.54 0.38 -0.55 8.40 9.11 1ao0B1 ALA 157 HA -0.03 0.06 0.92 -0.75 4.34 4.53 1ao0B1 ALA 157 HB3 0.09 -0.02 0.20 -0.04 1.41 1.63 1ao0B1 TYR 158 H -0.22 0.13 0.18 -0.55 8.29 7.82 1ao0B1 TYR 158 HA 0.07 0.22 0.57 -0.75 4.56 4.66 1ao0B1 TYR 158 HB2 -0.88 0.06 -0.18 -0.04 3.06 2.02 1ao0B1 TYR 158 HB3 -0.03 0.07 -0.31 -0.04 2.98 2.66 1ao0B1 TYR 158 HD2 0.19 0.01 -0.52 -0.04 7.15 6.80 1ao0B1 TYR 158 HE2 0.17 0.07 -0.29 -0.04 6.85 6.76 1ao0B1 ALA 159 H -0.05 0.70 0.36 -0.55 8.40 8.86 1ao0B1 ALA 159 HA 0.08 0.30 0.87 -0.75 4.34 4.83 1ao0B1 ALA 159 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 1ao0B1 PHE 160 H 0.24 0.57 0.28 -0.55 8.34 8.87 1ao0B1 PHE 160 HA 0.16 0.35 1.04 -0.75 4.62 5.41 1ao0B1 PHE 160 HB2 0.10 0.02 0.03 -0.04 3.15 3.26 1ao0B1 PHE 160 HB3 0.03 0.02 -0.17 -0.04 3.06 2.89 1ao0B1 PHE 160 HD2 0.06 0.09 -0.21 -0.04 7.28 7.19 1ao0B1 PHE 160 HE2 -0.51 -0.05 -0.23 -0.04 7.38 6.55 1ao0B1 PHE 160 HZ -0.56 -0.06 -0.24 -0.04 7.32 6.42 1ao0B1 LEU 161 H 0.25 0.67 0.29 -0.55 8.37 9.03 1ao0B1 LEU 161 HA 0.12 0.22 0.98 -0.75 4.35 4.92 1ao0B1 LEU 161 HB2 0.15 -0.05 0.10 -0.04 1.64 1.80 1ao0B1 LEU 161 HB3 0.12 0.02 -0.08 -0.04 1.64 1.66 1ao0B1 LEU 161 HG 0.10 -0.04 -0.27 -0.04 1.64 1.39 1ao0B1 LEU 161 HD13 0.09 0.01 -0.28 -0.04 0.93 0.71 1ao0B1 LEU 161 HD23 0.07 0.02 -0.06 -0.04 0.89 0.87 1ao0B1 ILE 162 H 0.06 0.80 0.37 -0.55 8.25 8.93 1ao0B1 ILE 162 HA 0.06 0.35 1.19 -0.75 4.18 5.02 1ao0B1 ILE 162 HB -0.03 -0.04 0.08 -0.04 1.89 1.86 1ao0B1 ILE 162 HG12 -0.07 0.01 -0.15 -0.04 1.49 1.24 1ao0B1 ILE 162 HG13 0.04 -0.13 -0.73 -0.04 1.21 0.35 1ao0B1 ILE 162 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 1ao0B1 ILE 162 HD13 -0.18 -0.00 -0.22 -0.04 0.88 0.43 1ao0B1 MET 163 H 0.06 0.75 0.41 -0.55 8.47 9.15 1ao0B1 MET 163 HA 0.01 0.08 0.33 -0.75 4.52 4.19 1ao0B1 MET 163 HB2 0.16 0.23 0.28 -0.04 2.15 2.77 1ao0B1 MET 163 HB3 0.12 -0.01 -0.16 -0.04 2.03 1.94 1ao0B1 MET 163 HG2 0.14 -0.05 -0.17 -0.04 2.63 2.51 1ao0B1 MET 163 HG3 0.15 -0.02 -0.32 -0.04 2.56 2.33 1ao0B1 MET 163 HE3 0.14 0.01 -0.39 -0.04 2.10 1.82 1ao0B1 THR 164 H 0.04 0.56 0.34 -0.55 8.28 8.68 1ao0B1 THR 164 HA 0.06 0.37 0.89 -0.75 4.39 4.97 1ao0B1 THR 164 HB 0.02 0.01 0.19 -0.04 4.32 4.51 1ao0B1 THR 164 HG23 -0.02 0.04 -0.08 -0.04 1.22 1.12 1ao0B1 GLU 165 H 0.07 0.21 0.16 -0.55 8.60 8.49 1ao0B1 GLU 165 HA 0.15 -0.03 0.04 -0.75 4.29 3.69 1ao0B1 GLU 165 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 1ao0B1 GLU 165 HB3 0.09 0.24 -0.13 -0.04 1.99 2.15 1ao0B1 GLU 165 HG2 0.05 0.24 0.03 -0.04 2.34 2.62 1ao0B1 GLU 165 HG3 0.07 -0.10 -0.33 -0.04 2.34 1.94 1ao0B1 THR 166 H 0.06 -0.04 -0.41 -0.55 8.28 7.34 1ao0B1 THR 166 HA 0.24 0.26 0.96 -0.75 4.39 5.09 1ao0B1 THR 166 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 1ao0B1 THR 166 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 1ao0B1 GLU 167 H -0.13 0.15 0.09 -0.55 8.60 8.16 1ao0B1 GLU 167 HA -1.14 0.24 1.06 -0.75 4.29 3.69 1ao0B1 GLU 167 HB2 -0.22 -0.11 -0.18 -0.04 2.09 1.54 1ao0B1 GLU 167 HB3 -0.35 0.09 -0.08 -0.04 1.99 1.60 1ao0B1 GLU 167 HG2 -0.30 0.08 -0.10 -0.04 2.34 1.97 1ao0B1 GLU 167 HG3 -0.19 -0.13 -0.63 -0.04 2.34 1.34 1ao0B1 MET 168 H -0.75 0.89 0.44 -0.55 8.47 8.50 1ao0B1 MET 168 HA -0.09 0.28 1.17 -0.75 4.52 5.13 1ao0B1 MET 168 HB2 0.22 -0.02 -0.11 -0.04 2.15 2.19 1ao0B1 MET 168 HB3 -0.11 -0.05 0.05 -0.04 2.03 1.87 1ao0B1 MET 168 HG2 0.02 -0.04 -0.37 -0.04 2.63 2.19 1ao0B1 MET 168 HG3 0.08 0.14 -0.03 -0.04 2.56 2.70 1ao0B1 MET 168 HE3 0.19 -0.02 -0.29 -0.04 2.10 1.93 1ao0B1 ILE 169 H -0.04 0.93 0.41 -0.55 8.25 9.00 1ao0B1 ILE 169 HA -0.08 0.36 1.09 -0.75 4.18 4.80 1ao0B1 ILE 169 HB -0.07 -0.04 0.04 -0.04 1.89 1.78 1ao0B1 ILE 169 HG12 -0.09 0.07 0.05 -0.04 1.49 1.48 1ao0B1 ILE 169 HG13 -0.13 -0.01 -0.26 -0.04 1.21 0.77 1ao0B1 ILE 169 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.69 1ao0B1 ILE 169 HD13 -0.11 -0.02 -0.17 -0.04 0.88 0.54 1ao0B1 VAL 170 H -0.00 0.56 0.41 -0.55 8.24 8.66 1ao0B1 VAL 170 HA 0.09 0.35 1.03 -0.75 4.13 4.85 1ao0B1 VAL 170 HB 0.03 -0.08 0.08 -0.04 2.12 2.11 1ao0B1 VAL 170 HG13 0.08 0.01 -0.12 -0.04 0.97 0.89 1ao0B1 VAL 170 HG23 0.03 0.00 -0.21 -0.04 0.95 0.73 1ao0B1 ALA 171 H 0.19 0.47 0.33 -0.55 8.40 8.84 1ao0B1 ALA 171 HA 0.24 0.32 0.98 -0.75 4.34 5.13 1ao0B1 ALA 171 HB3 0.12 0.00 -0.16 -0.04 1.41 1.33 1ao0B1 LEU 172 H 0.35 0.56 0.27 -0.55 8.37 9.01 1ao0B1 LEU 172 HA 0.10 0.25 1.19 -0.75 4.35 5.14 1ao0B1 LEU 172 HB2 0.07 -0.04 -0.09 -0.04 1.64 1.54 1ao0B1 LEU 172 HB3 0.06 0.08 -0.00 -0.04 1.64 1.74 1ao0B1 LEU 172 HG -0.06 0.03 -0.05 -0.04 1.64 1.53 1ao0B1 LEU 172 HD13 -0.05 -0.01 0.09 -0.04 0.93 0.92 1ao0B1 LEU 172 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1ao0B1 ASP 173 H -0.41 0.52 0.37 -0.55 8.40 8.33 1ao0B1 ASP 173 HA -0.45 0.19 0.46 -0.75 4.63 4.07 1ao0B1 ASP 173 HB2 -0.51 0.17 0.19 -0.04 2.71 2.51 1ao0B1 ASP 173 HB3 -1.75 0.01 0.21 -0.04 2.70 1.14 1ao0B1 PRO 174 HA -0.14 0.03 -0.22 -0.51 4.44 3.59 1ao0B1 PRO 174 HB2 -0.07 0.08 0.15 -0.04 2.28 2.40 1ao0B1 PRO 174 HB3 -0.18 0.09 0.11 -0.04 2.02 1.99 1ao0B1 PRO 174 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1ao0B1 PRO 174 HG3 0.08 0.12 0.09 -0.04 2.03 2.29 1ao0B1 PRO 174 HD2 0.05 0.10 0.23 -0.04 3.68 4.02 1ao0B1 PRO 174 HD3 0.27 0.19 0.20 -0.04 3.65 4.26 1ao0B1 ASN 175 H -0.12 0.01 -0.53 -0.55 8.53 7.34 1ao0B1 ASN 175 HA -0.08 0.29 0.84 -0.75 4.76 5.06 1ao0B1 ASN 175 HB2 -0.15 -0.18 -0.10 -0.04 2.88 2.40 1ao0B1 ASN 175 HB3 -0.12 0.11 0.08 -0.04 2.79 2.82 1ao0B1 ASN 175 HD21 -0.03 0.08 0.08 -0.04 7.03 7.12 1ao0B1 ASN 175 HD22 -0.07 0.08 0.06 -0.04 7.74 7.78 1ao0B1 GLY 176 H -0.12 0.66 0.00 -0.55 8.43 8.42 1ao0B1 GLY 176 HA2 -0.09 0.05 0.34 -0.51 4.01 3.80 1ao0B1 GLY 176 HA3 -0.08 0.08 0.32 -0.51 4.01 3.82 1ao0B1 LEU 177 H -0.15 -0.03 -0.24 -0.55 8.37 7.40 1ao0B1 LEU 177 HA -0.14 0.24 0.55 -0.75 4.35 4.24 1ao0B1 LEU 177 HB2 -0.17 -0.13 0.14 -0.04 1.64 1.43 1ao0B1 LEU 177 HB3 -0.20 -0.04 0.04 -0.04 1.64 1.39 1ao0B1 LEU 177 HG -0.25 0.17 -0.07 -0.04 1.64 1.44 1ao0B1 LEU 177 HD13 -0.36 -0.02 -0.10 -0.04 0.93 0.40 1ao0B1 LEU 177 HD23 -0.59 -0.01 0.05 -0.04 0.89 0.30 1ao0B1 ARG 178 H -0.10 0.02 -0.05 -0.55 8.46 7.78 1ao0B1 ARG 178 HA -0.08 0.17 0.98 -0.75 4.34 4.65 1ao0B1 ARG 178 HB2 -0.07 -0.07 -0.03 -0.04 1.90 1.68 1ao0B1 ARG 178 HB3 -0.07 0.18 -0.02 -0.04 1.80 1.85 1ao0B1 ARG 178 HG2 -0.08 -0.15 -0.10 -0.04 1.67 1.30 1ao0B1 ARG 178 HG3 -0.11 0.02 -0.16 -0.04 1.67 1.38 1ao0B1 ARG 178 HD2 -0.10 0.11 0.08 -0.04 3.22 3.27 1ao0B1 ARG 178 HD3 -0.09 -0.14 -0.54 -0.04 3.22 2.41 1ao0B1 PRO 179 HA -0.02 0.06 0.32 -0.51 4.44 4.29 1ao0B1 PRO 179 HB2 -0.02 0.04 0.06 -0.04 2.28 2.31 1ao0B1 PRO 179 HB3 -0.07 -0.05 0.15 -0.04 2.02 2.01 1ao0B1 PRO 179 HG2 -0.03 0.42 0.24 -0.04 2.03 2.62 1ao0B1 PRO 179 HG3 -0.05 -0.07 0.17 -0.04 2.03 2.04 1ao0B1 PRO 179 HD2 -0.05 0.07 0.18 -0.04 3.68 3.84 1ao0B1 PRO 179 HD3 -0.06 0.06 0.32 -0.04 3.65 3.93 1ao0B1 LEU 180 H 0.03 0.25 0.27 -0.55 8.37 8.37 1ao0B1 LEU 180 HA 0.02 0.21 0.60 -0.75 4.35 4.43 1ao0B1 LEU 180 HB2 0.02 0.09 -0.17 -0.04 1.64 1.53 1ao0B1 LEU 180 HB3 0.04 -0.05 0.09 -0.04 1.64 1.68 1ao0B1 LEU 180 HG 0.06 -0.01 -0.11 -0.04 1.64 1.53 1ao0B1 LEU 180 HD13 0.03 0.04 -0.15 -0.04 0.93 0.81 1ao0B1 LEU 180 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 1ao0B1 SER 181 H 0.08 0.52 0.32 -0.55 8.46 8.83 1ao0B1 SER 181 HA 0.12 0.10 1.19 -0.75 4.49 5.15 1ao0B1 SER 181 HB2 0.41 -0.04 -0.15 -0.04 3.95 4.14 1ao0B1 SER 181 HB3 0.37 0.06 0.04 -0.04 3.93 4.36 1ao0B1 ILE 182 H 0.01 0.68 0.43 -0.55 8.25 8.81 1ao0B1 ILE 182 HA 0.15 0.39 1.09 -0.75 4.18 5.07 1ao0B1 ILE 182 HB -0.05 -0.09 0.06 -0.04 1.89 1.77 1ao0B1 ILE 182 HG12 0.05 0.01 -0.15 -0.04 1.49 1.35 1ao0B1 ILE 182 HG13 0.05 -0.18 -0.38 -0.04 1.21 0.67 1ao0B1 ILE 182 HG23 0.11 0.02 -0.05 -0.04 0.93 0.96 1ao0B1 ILE 182 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 1ao0B1 GLY 183 H -0.07 0.65 0.45 -0.55 8.43 8.91 1ao0B1 GLY 183 HA2 -0.44 0.20 0.96 -0.51 4.01 4.22 1ao0B1 GLY 183 HA3 -1.02 -0.05 0.07 -0.51 4.01 2.50 1ao0B1 MET 184 H -0.25 0.58 0.28 -0.55 8.47 8.54 1ao0B1 MET 184 HA -0.19 0.41 0.85 -0.75 4.52 4.83 1ao0B1 MET 184 HB2 -0.13 -0.05 0.14 -0.04 2.15 2.06 1ao0B1 MET 184 HB3 -0.16 0.16 -0.02 -0.04 2.03 1.97 1ao0B1 MET 184 HG2 -0.17 -0.10 -0.19 -0.04 2.63 2.12 1ao0B1 MET 184 HG3 -0.16 -0.00 -0.04 -0.04 2.56 2.32 1ao0B1 MET 184 HE3 -0.42 0.00 -0.08 -0.04 2.10 1.56 1ao0B1 MET 185 H -0.04 0.43 -0.15 -0.55 8.47 8.16 1ao0B1 MET 185 HA 0.01 0.24 0.78 -0.75 4.52 4.80 1ao0B1 MET 185 HB2 0.13 -0.07 0.01 -0.04 2.15 2.18 1ao0B1 MET 185 HB3 0.12 0.00 0.04 -0.04 2.03 2.15 1ao0B1 MET 185 HG2 0.10 0.23 -0.31 -0.04 2.63 2.61 1ao0B1 MET 185 HG3 0.11 -0.11 -0.41 -0.04 2.56 2.12 1ao0B1 MET 185 HE3 0.23 0.01 -0.06 -0.04 2.10 2.24 1ao0B1 GLY 186 H -0.04 0.21 -0.12 -0.55 8.43 7.94 1ao0B1 GLY 186 HA2 -0.04 0.05 0.37 -0.51 4.01 3.88 1ao0B1 GLY 186 HA3 -0.04 0.04 0.66 -0.51 4.01 4.16 1ao0B1 ASP 187 H -0.05 0.16 0.29 -0.55 8.40 8.25 1ao0B1 ASP 187 HA -0.11 0.18 0.60 -0.75 4.63 4.54 1ao0B1 ASP 187 HB2 -0.01 0.01 0.15 -0.04 2.71 2.81 1ao0B1 ASP 187 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 1ao0B1 ALA 188 H -0.03 0.33 -0.09 -0.55 8.40 8.06 1ao0B1 ALA 188 HA 0.11 0.23 0.59 -0.75 4.34 4.51 1ao0B1 ALA 188 HB3 0.11 0.01 -0.00 -0.04 1.41 1.48 1ao0B1 TYR 189 H 0.29 0.45 0.40 -0.55 8.29 8.88 1ao0B1 TYR 189 HA 0.03 0.34 1.02 -0.75 4.56 5.20 1ao0B1 TYR 189 HB2 0.17 -0.07 0.16 -0.04 3.06 3.28 1ao0B1 TYR 189 HB3 0.07 -0.03 -0.02 -0.04 2.98 2.96 1ao0B1 TYR 189 HD2 0.08 0.00 -0.01 -0.04 7.15 7.18 1ao0B1 TYR 189 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 1ao0B1 VAL 190 H 0.11 0.57 0.38 -0.55 8.24 8.76 1ao0B1 VAL 190 HA 0.01 0.33 1.16 -0.75 4.13 4.88 1ao0B1 VAL 190 HB 0.14 -0.11 -0.19 -0.04 2.12 1.91 1ao0B1 VAL 190 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 1ao0B1 VAL 190 HG23 0.12 0.03 -0.48 -0.04 0.95 0.57 1ao0B1 VAL 191 H -0.24 0.75 0.38 -0.55 8.24 8.57 1ao0B1 VAL 191 HA 0.15 0.49 1.16 -0.75 4.13 5.18 1ao0B1 VAL 191 HB -0.01 -0.08 0.04 -0.04 2.12 2.03 1ao0B1 VAL 191 HG13 0.04 0.00 -0.16 -0.04 0.97 0.82 1ao0B1 VAL 191 HG23 0.07 -0.01 -0.32 -0.04 0.95 0.65 1ao0B1 ALA 192 H 0.03 0.46 0.32 -0.55 8.40 8.66 1ao0B1 ALA 192 HA -0.05 0.39 1.03 -0.75 4.34 4.97 1ao0B1 ALA 192 HB3 -0.27 -0.01 -0.07 -0.04 1.41 1.02 1ao0B1 SER 193 H -0.01 0.42 0.34 -0.55 8.46 8.67 1ao0B1 SER 193 HA -0.02 0.23 0.67 -0.75 4.49 4.61 1ao0B1 SER 193 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 1ao0B1 SER 193 HB3 -0.03 0.11 0.13 -0.04 3.93 4.10 1ao0B1 GLU 194 H -0.07 0.15 -0.05 -0.55 8.60 8.09 1ao0B1 GLU 194 HA -0.04 0.21 0.56 -0.75 4.29 4.27 1ao0B1 GLU 194 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.06 1ao0B1 GLU 194 HB3 -0.01 -0.16 0.07 -0.04 1.99 1.85 1ao0B1 GLU 194 HG2 0.00 0.18 0.03 -0.04 2.34 2.51 1ao0B1 GLU 194 HG3 0.00 0.03 -0.16 -0.04 2.34 2.18 1ao0B1 THR 195 H -0.03 0.19 0.06 -0.55 8.28 7.95 1ao0B1 THR 195 HA -0.42 0.15 0.21 -0.75 4.39 3.58 1ao0B1 THR 195 HB 0.26 0.06 0.04 -0.04 4.32 4.65 1ao0B1 THR 195 HG23 0.17 0.04 0.05 -0.04 1.22 1.43 1ao0B1 CYS 196 H -0.04 0.05 -0.27 -0.55 8.50 7.70 1ao0B1 CYS 196 HA 0.02 0.11 0.23 -0.75 4.58 4.19 1ao0B1 CYS 196 HB2 -0.02 0.08 0.02 -0.04 2.97 3.01 1ao0B1 CYS 196 HB3 -0.02 -0.08 -0.07 -0.04 2.97 2.76 1ao0B1 ALA 197 H -0.06 0.14 -0.38 -0.55 8.40 7.55 1ao0B1 ALA 197 HA 0.02 0.06 0.15 -0.75 4.34 3.82 1ao0B1 ALA 197 HB3 0.04 0.04 -0.02 -0.04 1.41 1.43 1ao0B1 PHE 198 H -0.01 0.57 -0.53 -0.55 8.34 7.82 1ao0B1 PHE 198 HA 0.17 -0.01 0.22 -0.75 4.62 4.24 1ao0B1 PHE 198 HB2 0.12 0.08 0.05 -0.04 3.15 3.35 1ao0B1 PHE 198 HB3 0.12 0.17 -0.26 -0.04 3.06 3.04 1ao0B1 PHE 198 HD2 0.19 -0.01 -0.21 -0.04 7.28 7.21 1ao0B1 PHE 198 HE2 0.11 -0.04 -0.40 -0.04 7.38 7.01 1ao0B1 PHE 198 HZ 0.04 0.12 -0.62 -0.04 7.32 6.82 1ao0B1 ASP 199 H 0.22 0.22 0.04 -0.55 8.40 8.33 1ao0B1 ASP 199 HA 0.10 0.05 0.47 -0.75 4.63 4.50 1ao0B1 ASP 199 HB2 0.06 0.10 0.21 -0.04 2.71 3.04 1ao0B1 ASP 199 HB3 0.05 -0.01 0.06 -0.04 2.70 2.76 1ao0B1 VAL 200 H 0.07 0.53 -0.21 -0.55 8.24 8.08 1ao0B1 VAL 200 HA 0.02 0.00 0.13 -0.75 4.13 3.53 1ao0B1 VAL 200 HB 0.03 0.06 -0.10 -0.04 2.12 2.08 1ao0B1 VAL 200 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.71 1ao0B1 VAL 200 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1ao0B1 VAL 201 H 0.13 0.35 -0.27 -0.55 8.24 7.90 1ao0B1 VAL 201 HA 0.04 0.17 0.87 -0.75 4.13 4.45 1ao0B1 VAL 201 HB 0.13 -0.09 0.08 -0.04 2.12 2.20 1ao0B1 VAL 201 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.80 1ao0B1 VAL 201 HG23 0.31 0.07 -0.07 -0.04 0.95 1.22 1ao0B1 GLY 202 H 0.10 0.50 -0.09 -0.55 8.43 8.39 1ao0B1 GLY 202 HA2 0.06 0.02 0.28 -0.51 4.01 3.87 1ao0B1 GLY 202 HA3 0.06 0.06 0.70 -0.51 4.01 4.32 1ao0B1 ALA 203 H 0.18 0.42 0.01 -0.55 8.40 8.46 1ao0B1 ALA 203 HA 0.03 0.24 0.64 -0.75 4.34 4.50 1ao0B1 ALA 203 HB3 0.14 -0.06 -0.20 -0.04 1.41 1.25 1ao0B1 THR 204 H -0.08 0.67 0.31 -0.55 8.28 8.63 1ao0B1 THR 204 HA -0.01 0.10 0.84 -0.75 4.39 4.57 1ao0B1 THR 204 HB -0.08 -0.04 0.20 -0.04 4.32 4.36 1ao0B1 THR 204 HG23 -0.01 0.11 -0.08 -0.04 1.22 1.20 1ao0B1 TYR 205 H 0.10 0.12 0.09 -0.55 8.29 8.05 1ao0B1 TYR 205 HA -0.33 0.01 0.39 -0.75 4.56 3.87 1ao0B1 TYR 205 HB2 0.07 -0.04 0.09 -0.04 3.06 3.14 1ao0B1 TYR 205 HB3 0.01 0.04 0.09 -0.04 2.98 3.07 1ao0B1 TYR 205 HD2 0.16 0.01 -0.14 -0.04 7.15 7.15 1ao0B1 TYR 205 HE2 0.11 0.01 -0.11 -0.04 6.85 6.82 1ao0B1 LEU 206 H -0.61 0.53 0.46 -0.55 8.37 8.20 1ao0B1 LEU 206 HA -0.17 0.16 0.80 -0.75 4.35 4.38 1ao0B1 LEU 206 HB2 -0.20 -0.05 -0.03 -0.04 1.64 1.32 1ao0B1 LEU 206 HB3 -0.21 -0.07 0.10 -0.04 1.64 1.42 1ao0B1 LEU 206 HG -0.07 -0.02 -0.11 -0.04 1.64 1.39 1ao0B1 LEU 206 HD13 -0.07 0.01 0.05 -0.04 0.93 0.88 1ao0B1 LEU 206 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1ao0B1 ARG 207 H -0.50 0.39 0.37 -0.55 8.46 8.16 1ao0B1 ARG 207 HA -0.45 0.05 0.40 -0.75 4.34 3.58 1ao0B1 ARG 207 HB2 -0.03 0.01 0.17 -0.04 1.90 2.01 1ao0B1 ARG 207 HB3 -0.07 0.16 0.13 -0.04 1.80 1.98 1ao0B1 ARG 207 HG2 -0.09 -0.07 -0.37 -0.04 1.67 1.10 1ao0B1 ARG 207 HG3 -0.08 -0.04 -0.25 -0.04 1.67 1.26 1ao0B1 ARG 207 HD2 -0.00 0.05 -0.03 -0.04 3.22 3.19 1ao0B1 ARG 207 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1ao0B1 GLU 208 H 0.08 0.15 0.18 -0.55 8.60 8.45 1ao0B1 GLU 208 HA 0.09 0.06 0.97 -0.75 4.29 4.65 1ao0B1 GLU 208 HB2 0.09 0.02 0.08 -0.04 2.09 2.23 1ao0B1 GLU 208 HB3 0.09 0.18 0.25 -0.04 1.99 2.47 1ao0B1 GLU 208 HG2 0.28 -0.10 0.11 -0.04 2.34 2.59 1ao0B1 GLU 208 HG3 0.16 0.06 0.10 -0.04 2.34 2.63 1ao0B1 VAL 209 H 0.05 0.32 0.19 -0.55 8.24 8.25 1ao0B1 VAL 209 HA 0.03 0.04 0.57 -0.75 4.13 4.02 1ao0B1 VAL 209 HB 0.05 0.03 0.02 -0.04 2.12 2.18 1ao0B1 VAL 209 HG13 0.07 0.01 -0.24 -0.04 0.97 0.76 1ao0B1 VAL 209 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.77 1ao0B1 GLU 210 H 0.02 0.09 -0.01 -0.55 8.60 8.15 1ao0B1 GLU 210 HA 0.01 0.14 0.43 -0.75 4.29 4.12 1ao0B1 GLU 210 HB2 -0.01 -0.09 0.05 -0.04 2.09 2.00 1ao0B1 GLU 210 HB3 -0.02 0.14 -0.10 -0.04 1.99 1.96 1ao0B1 GLU 210 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1ao0B1 GLU 210 HG3 0.01 0.00 -0.02 -0.04 2.34 2.28 1ao0B1 PRO 211 HA -0.06 0.07 0.37 -0.51 4.44 4.31 1ao0B1 PRO 211 HB2 -0.08 0.16 -0.16 -0.04 2.28 2.15 1ao0B1 PRO 211 HB3 -0.09 -0.15 -0.33 -0.04 2.02 1.41 1ao0B1 PRO 211 HG2 -0.05 0.01 -0.08 -0.04 2.03 1.88 1ao0B1 PRO 211 HG3 -0.05 0.06 -0.07 -0.04 2.03 1.93 1ao0B1 PRO 211 HD2 -0.02 0.09 0.12 -0.04 3.68 3.83 1ao0B1 PRO 211 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 1ao0B1 GLY 212 H -0.13 0.61 -0.06 -0.55 8.43 8.31 1ao0B1 GLY 212 HA2 -1.09 -0.02 0.31 -0.51 4.01 2.71 1ao0B1 GLY 212 HA3 -0.46 0.19 0.72 -0.51 4.01 3.95 1ao0B1 GLU 213 H -0.08 0.56 0.01 -0.55 8.60 8.55 1ao0B1 GLU 213 HA -0.06 0.18 0.99 -0.75 4.29 4.65 1ao0B1 GLU 213 HB2 -0.03 -0.02 -0.05 -0.04 2.09 1.95 1ao0B1 GLU 213 HB3 0.02 0.02 0.07 -0.04 1.99 2.07 1ao0B1 GLU 213 HG2 0.05 0.06 -0.17 -0.04 2.34 2.24 1ao0B1 GLU 213 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1ao0B1 MET 214 H 0.11 0.44 0.37 -0.55 8.47 8.84 1ao0B1 MET 214 HA 0.18 0.28 1.09 -0.75 4.52 5.31 1ao0B1 MET 214 HB2 0.38 -0.03 -0.22 -0.04 2.15 2.24 1ao0B1 MET 214 HB3 0.20 0.06 0.01 -0.04 2.03 2.25 1ao0B1 MET 214 HG2 0.02 0.01 -0.32 -0.04 2.63 2.31 1ao0B1 MET 214 HG3 0.02 0.03 -0.06 -0.04 2.56 2.52 1ao0B1 MET 214 HE3 -0.05 -0.01 -0.10 -0.04 2.10 1.91 1ao0B1 LEU 215 H 0.04 0.74 0.45 -0.55 8.37 9.05 1ao0B1 LEU 215 HA -0.03 0.38 1.10 -0.75 4.35 5.04 1ao0B1 LEU 215 HB2 -0.03 -0.10 0.12 -0.04 1.64 1.59 1ao0B1 LEU 215 HB3 -0.08 0.03 0.04 -0.04 1.64 1.59 1ao0B1 LEU 215 HG 0.03 -0.01 -0.16 -0.04 1.64 1.47 1ao0B1 LEU 215 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1ao0B1 LEU 215 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1ao0B1 ILE 216 H -0.09 0.70 0.39 -0.55 8.25 8.70 1ao0B1 ILE 216 HA -0.14 0.22 0.80 -0.75 4.18 4.31 1ao0B1 ILE 216 HB -0.10 -0.03 0.17 -0.04 1.89 1.89 1ao0B1 ILE 216 HG12 -0.08 -0.09 -0.05 -0.04 1.49 1.23 1ao0B1 ILE 216 HG13 -0.08 0.10 -0.01 -0.04 1.21 1.18 1ao0B1 ILE 216 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.60 1ao0B1 ILE 216 HD13 -0.04 0.01 -0.29 -0.04 0.88 0.52 1ao0B1 ILE 217 H -0.28 0.85 0.37 -0.55 8.25 8.63 1ao0B1 ILE 217 HA -0.33 0.39 1.14 -0.75 4.18 4.63 1ao0B1 ILE 217 HB -0.25 -0.01 0.13 -0.04 1.89 1.72 1ao0B1 ILE 217 HG12 -0.52 0.02 -0.06 -0.04 1.49 0.89 1ao0B1 ILE 217 HG13 -0.30 -0.01 -0.31 -0.04 1.21 0.55 1ao0B1 ILE 217 HG23 -0.20 -0.01 -0.06 -0.04 0.93 0.62 1ao0B1 ILE 217 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.58 1ao0B1 ASN 218 H -0.28 0.66 0.42 -0.55 8.53 8.78 1ao0B1 ASN 218 HA -1.11 0.15 0.76 -0.75 4.76 3.81 1ao0B1 ASN 218 HB2 -0.16 0.01 0.23 -0.04 2.88 2.92 1ao0B1 ASN 218 HB3 -0.36 0.06 -0.08 -0.04 2.79 2.36 1ao0B1 ASN 218 HD21 -0.10 0.04 -0.20 -0.04 7.03 6.72 1ao0B1 ASN 218 HD22 -0.17 -0.02 -0.27 -0.04 7.74 7.23 1ao0B1 ASP 219 H 0.15 0.26 0.20 -0.55 8.40 8.46 1ao0B1 ASP 219 HA 0.42 0.08 0.03 -0.75 4.63 4.41 1ao0B1 ASP 219 HB2 0.18 0.01 0.12 -0.04 2.71 2.97 1ao0B1 ASP 219 HB3 0.16 0.04 0.14 -0.04 2.70 3.00 1ao0B1 GLU 220 H 0.05 -0.01 -0.51 -0.55 8.60 7.58 1ao0B1 GLU 220 HA 0.08 0.22 0.87 -0.75 4.29 4.71 1ao0B1 GLU 220 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.01 1ao0B1 GLU 220 HB3 0.03 0.01 0.15 -0.04 1.99 2.15 1ao0B1 GLU 220 HG2 0.03 0.00 -0.00 -0.04 2.34 2.33 1ao0B1 GLU 220 HG3 0.06 0.13 -0.08 -0.04 2.34 2.41 1ao0B1 GLY 221 H 0.04 0.43 0.19 -0.55 8.43 8.54 1ao0B1 GLY 221 HA2 0.16 0.07 0.23 -0.51 4.01 3.95 1ao0B1 GLY 221 HA3 0.05 0.22 0.94 -0.51 4.01 4.72 1ao0B1 MET 222 H -0.10 0.22 0.24 -0.55 8.47 8.28 1ao0B1 MET 222 HA -0.28 0.38 1.27 -0.75 4.52 5.14 1ao0B1 MET 222 HB2 -1.07 -0.04 0.01 -0.04 2.15 1.02 1ao0B1 MET 222 HB3 -0.36 -0.01 0.11 -0.04 2.03 1.74 1ao0B1 MET 222 HG2 -0.16 0.02 -0.30 -0.04 2.63 2.15 1ao0B1 MET 222 HG3 -0.27 -0.02 -0.05 -0.04 2.56 2.18 1ao0B1 MET 222 HE3 0.02 0.00 -0.09 -0.04 2.10 2.00 1ao0B1 LYS 223 H -0.13 0.69 0.43 -0.55 8.42 8.86 1ao0B1 LYS 223 HA -0.05 0.15 0.77 -0.75 4.32 4.43 1ao0B1 LYS 223 HB2 -0.06 -0.04 0.11 -0.04 1.87 1.84 1ao0B1 LYS 223 HB3 -0.03 0.06 0.13 -0.04 1.79 1.90 1ao0B1 LYS 223 HG2 -0.03 0.06 0.07 -0.04 1.46 1.52 1ao0B1 LYS 223 HG3 -0.05 -0.03 -0.47 -0.04 1.46 0.87 1ao0B1 LYS 223 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.48 1ao0B1 LYS 223 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1ao0B1 LYS 223 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1ao0B1 LYS 223 HE3 -0.02 0.02 -0.12 -0.04 2.99 2.84 1ao0B1 SER 224 H -0.02 0.17 0.20 -0.55 8.46 8.26 1ao0B1 SER 224 HA -0.01 0.40 1.05 -0.75 4.49 5.18 1ao0B1 SER 224 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 1ao0B1 SER 224 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1ao0B1 GLU 225 H 0.03 0.42 0.31 -0.55 8.60 8.82 1ao0B1 GLU 225 HA 0.02 0.05 0.70 -0.75 4.29 4.31 1ao0B1 GLU 225 HB2 0.01 -0.03 -0.46 -0.04 2.09 1.57 1ao0B1 GLU 225 HB3 0.05 -0.00 -0.06 -0.04 1.99 1.94 1ao0B1 GLU 225 HG2 0.04 0.11 0.02 -0.04 2.34 2.47 1ao0B1 GLU 225 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 1ao0B1 ARG 226 H 0.02 0.11 0.14 -0.55 8.46 8.18 1ao0B1 ARG 226 HA -0.06 0.28 0.99 -0.75 4.34 4.81 1ao0B1 ARG 226 HB2 -0.01 -0.04 -0.04 -0.04 1.90 1.77 1ao0B1 ARG 226 HB3 -0.08 -0.02 -0.07 -0.04 1.80 1.58 1ao0B1 ARG 226 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 1ao0B1 ARG 226 HG3 -0.03 0.03 -0.02 -0.04 1.67 1.61 1ao0B1 ARG 226 HD2 -0.10 0.18 0.06 -0.04 3.22 3.33 1ao0B1 ARG 226 HD3 -0.03 -0.09 -0.15 -0.04 3.22 2.91 1ao0B1 PHE 227 H -0.36 0.41 0.24 -0.55 8.34 8.07 1ao0B1 PHE 227 HA 0.01 0.13 0.68 -0.75 4.62 4.69 1ao0B1 PHE 227 HB2 0.02 0.06 0.11 -0.04 3.15 3.29 1ao0B1 PHE 227 HB3 0.01 -0.01 -0.28 -0.04 3.06 2.74 1ao0B1 PHE 227 HD2 0.06 -0.00 -0.33 -0.04 7.28 6.97 1ao0B1 PHE 227 HE2 0.19 0.10 -0.21 -0.04 7.38 7.42 1ao0B1 PHE 227 HZ 0.21 0.05 -0.32 -0.04 7.32 7.21 1ao0B1 SER 228 H -0.27 0.12 0.01 -0.55 8.46 7.77 1ao0B1 SER 228 HA -0.01 0.05 0.53 -0.75 4.49 4.31 1ao0B1 SER 228 HB2 -0.22 -0.04 -0.16 -0.04 3.95 3.48 1ao0B1 SER 228 HB3 -0.19 0.06 0.17 -0.04 3.93 3.93 1ao0B1 MET 229 H -0.02 0.14 0.05 -0.55 8.47 8.09 1ao0B1 MET 229 HA -0.05 0.06 0.44 -0.75 4.52 4.22 1ao0B1 MET 229 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.19 1ao0B1 MET 229 HB3 -0.01 0.03 -0.01 -0.04 2.03 2.00 1ao0B1 MET 229 HG2 -0.00 -0.01 -0.01 -0.04 2.63 2.57 1ao0B1 MET 229 HG3 -0.00 0.02 0.00 -0.04 2.56 2.54 1ao0B1 MET 229 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 1ao0B1 ASN 230 H -0.02 0.02 -0.08 -0.55 8.53 7.90 1ao0B1 ASN 230 HA -0.02 0.12 0.71 -0.75 4.76 4.82 1ao0B1 ASN 230 HB2 -0.00 0.05 0.05 -0.04 2.88 2.94 1ao0B1 ASN 230 HB3 -0.00 -0.04 0.06 -0.04 2.79 2.76 1ao0B1 ASN 230 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.97 1ao0B1 ASN 230 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 1ao0B1 ILE 231 H -0.02 0.19 0.22 -0.55 8.25 8.09 1ao0B1 ILE 231 HA -0.05 0.16 0.80 -0.75 4.18 4.34 1ao0B1 ILE 231 HB -0.07 0.17 0.09 -0.04 1.89 2.04 1ao0B1 ILE 231 HG12 -0.02 -0.04 0.09 -0.04 1.49 1.48 1ao0B1 ILE 231 HG13 -0.02 -0.13 -0.31 -0.04 1.21 0.71 1ao0B1 ILE 231 HG23 -0.08 0.06 -0.15 -0.04 0.93 0.72 1ao0B1 ILE 231 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.81 1ao0B1 ASN 232 H -0.04 0.40 0.01 -0.55 8.53 8.35 1ao0B1 ASN 232 HA -0.02 0.12 0.83 -0.75 4.76 4.94 1ao0B1 ASN 232 HB2 -0.01 0.03 -0.06 -0.04 2.88 2.79 1ao0B1 ASN 232 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.73 1ao0B1 ASN 232 HD21 -0.01 -0.03 -0.13 -0.04 7.03 6.81 1ao0B1 ASN 232 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 1ao0B1 ARG 233 H -0.03 0.13 -0.06 -0.55 8.46 7.95 1ao0B1 ARG 233 HA -0.09 0.10 0.41 -0.75 4.34 4.01 1ao0B1 ARG 233 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.94 1ao0B1 ARG 233 HB3 -0.09 -0.10 0.13 -0.04 1.80 1.69 1ao0B1 ARG 233 HG2 -0.47 0.03 0.06 -0.04 1.67 1.24 1ao0B1 ARG 233 HG3 -0.20 0.07 0.04 -0.04 1.67 1.55 1ao0B1 ARG 233 HD2 0.04 -0.04 0.03 -0.04 3.22 3.21 1ao0B1 ARG 233 HD3 -0.26 0.01 0.04 -0.04 3.22 2.96 1ao0B1 SER 234 H -0.11 0.61 0.12 -0.55 8.46 8.53 1ao0B1 SER 234 HA -0.09 0.03 -0.33 -0.75 4.49 3.35 1ao0B1 SER 234 HB2 -0.08 -0.15 -0.20 -0.04 3.95 3.47 1ao0B1 SER 234 HB3 -0.06 0.11 -0.27 -0.04 3.93 3.67 1ao0B1 ILE 235 H -0.10 0.64 0.17 -0.55 8.25 8.41 1ao0B1 ILE 235 HA -0.08 0.13 0.62 -0.75 4.18 4.09 1ao0B1 ILE 235 HB -0.06 0.06 0.20 -0.04 1.89 2.05 1ao0B1 ILE 235 HG12 -0.04 0.00 0.03 -0.04 1.49 1.44 1ao0B1 ILE 235 HG13 -0.06 0.06 0.16 -0.04 1.21 1.33 1ao0B1 ILE 235 HG23 0.08 0.07 0.05 -0.04 0.93 1.09 1ao0B1 ILE 235 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.73 1ao0B1 CYS 236 H -0.07 0.69 0.48 -0.55 8.50 9.05 1ao0B1 CYS 236 HA -0.03 -0.05 0.69 -0.75 4.58 4.43 1ao0B1 CYS 236 HB2 -0.07 0.04 0.24 -0.04 2.97 3.14 1ao0B1 CYS 236 HB3 -0.05 0.10 0.32 -0.04 2.97 3.30 1ao0B1 SER 237 H 0.07 0.17 0.32 -0.55 8.46 8.47 1ao0B1 SER 237 HA 0.24 0.18 0.35 -0.75 4.49 4.50 1ao0B1 SER 237 HB2 0.26 -0.10 0.25 -0.04 3.95 4.31 1ao0B1 SER 237 HB3 0.37 0.01 0.03 -0.04 3.93 4.29 1ao0B1 MET 238 H 0.09 0.06 -0.04 -0.55 8.47 8.03 1ao0B1 MET 238 HA 0.23 0.13 0.47 -0.75 4.52 4.59 1ao0B1 MET 238 HB2 0.07 -0.02 0.05 -0.04 2.15 2.21 1ao0B1 MET 238 HB3 0.26 0.04 0.02 -0.04 2.03 2.32 1ao0B1 MET 238 HG2 -0.02 -0.08 0.05 -0.04 2.63 2.54 1ao0B1 MET 238 HG3 0.03 0.10 0.01 -0.04 2.56 2.65 1ao0B1 MET 238 HE3 0.10 0.02 -0.08 -0.04 2.10 2.10 1ao0B1 GLU 239 H 0.08 0.21 -0.35 -0.55 8.60 7.99 1ao0B1 GLU 239 HA 0.15 -0.03 0.47 -0.75 4.29 4.12 1ao0B1 GLU 239 HB2 -0.11 0.26 0.15 -0.04 2.09 2.35 1ao0B1 GLU 239 HB3 -0.12 -0.02 0.09 -0.04 1.99 1.90 1ao0B1 GLU 239 HG2 -0.02 -0.14 0.10 -0.04 2.34 2.24 1ao0B1 GLU 239 HG3 -0.06 0.09 0.19 -0.04 2.34 2.51 1ao0B1 TYR 240 H 0.19 0.31 -0.35 -0.55 8.29 7.88 1ao0B1 TYR 240 HA 0.04 0.03 0.24 -0.75 4.56 4.11 1ao0B1 TYR 240 HB2 0.06 0.20 0.17 -0.04 3.06 3.45 1ao0B1 TYR 240 HB3 0.04 0.03 -0.11 -0.04 2.98 2.90 1ao0B1 TYR 240 HD2 0.02 0.01 -0.02 -0.04 7.15 7.12 1ao0B1 TYR 240 HE2 0.01 0.05 -0.04 -0.04 6.85 6.82 1ao0B1 ILE 241 H 0.24 0.22 0.05 -0.55 8.25 8.21 1ao0B1 ILE 241 HA 0.15 0.11 0.48 -0.75 4.18 4.16 1ao0B1 ILE 241 HB 0.25 -0.17 0.14 -0.04 1.89 2.07 1ao0B1 ILE 241 HG12 0.13 0.14 0.09 -0.04 1.49 1.81 1ao0B1 ILE 241 HG13 0.21 0.09 0.04 -0.04 1.21 1.51 1ao0B1 ILE 241 HG23 0.20 -0.01 -0.11 -0.04 0.93 0.98 1ao0B1 ILE 241 HD13 0.29 -0.05 -0.01 -0.04 0.88 1.07 1ao0B1 TYR 242 H 0.20 0.28 -0.26 -0.55 8.29 7.96 1ao0B1 TYR 242 HA 0.05 0.21 0.79 -0.75 4.56 4.86 1ao0B1 TYR 242 HB2 0.10 -0.03 -0.33 -0.04 3.06 2.76 1ao0B1 TYR 242 HB3 0.15 -0.05 0.03 -0.04 2.98 3.07 1ao0B1 TYR 242 HD2 0.18 -0.01 -0.05 -0.04 7.15 7.22 1ao0B1 TYR 242 HE2 0.11 -0.03 -0.06 -0.04 6.85 6.83 1ao0B1 PHE 243 H 0.20 0.54 0.20 -0.55 8.34 8.74 1ao0B1 PHE 243 HA -0.43 0.06 -0.23 -0.75 4.62 3.27 1ao0B1 PHE 243 HB2 0.11 -0.09 -0.14 -0.04 3.15 2.98 1ao0B1 PHE 243 HB3 -0.02 -0.05 -0.04 -0.04 3.06 2.91 1ao0B1 PHE 243 HD2 0.15 -0.04 -0.11 -0.04 7.28 7.24 1ao0B1 PHE 243 HE2 0.09 0.08 0.00 -0.04 7.38 7.51 1ao0B1 PHE 243 HZ 0.15 0.17 0.09 -0.04 7.32 7.68 1ao0B1 SER 244 H 0.00 0.49 0.15 -0.55 8.46 8.55 1ao0B1 SER 244 HA 0.05 0.10 0.64 -0.75 4.49 4.52 1ao0B1 SER 244 HB2 -0.04 0.26 0.09 -0.04 3.95 4.22 1ao0B1 SER 244 HB3 -0.03 -0.13 0.11 -0.04 3.93 3.83 1ao0B1 ARG 245 H -0.01 -0.02 0.20 -0.55 8.46 8.07 1ao0B1 ARG 245 HA -0.28 0.30 0.67 -0.75 4.34 4.28 1ao0B1 ARG 245 HB2 -0.46 0.08 0.17 -0.04 1.90 1.64 1ao0B1 ARG 245 HB3 -0.15 -0.22 0.08 -0.04 1.80 1.47 1ao0B1 ARG 245 HG2 -0.21 -0.12 0.09 -0.04 1.67 1.39 1ao0B1 ARG 245 HG3 -0.44 0.12 0.12 -0.04 1.67 1.43 1ao0B1 ARG 245 HD2 -0.29 0.02 0.04 -0.04 3.22 2.95 1ao0B1 ARG 245 HD3 -0.67 0.08 0.07 -0.04 3.22 2.66 1ao0B1 PRO 246 HA 0.01 0.12 0.04 -0.51 4.44 4.09 1ao0B1 PRO 246 HB2 -0.04 0.01 0.10 -0.04 2.28 2.31 1ao0B1 PRO 246 HB3 0.07 -0.01 0.10 -0.04 2.02 2.15 1ao0B1 PRO 246 HG2 -0.06 0.02 0.11 -0.04 2.03 2.06 1ao0B1 PRO 246 HG3 -0.04 0.19 0.05 -0.04 2.03 2.18 1ao0B1 PRO 246 HD2 -0.15 0.07 0.23 -0.04 3.68 3.79 1ao0B1 PRO 246 HD3 -0.18 0.30 0.30 -0.04 3.65 4.02 1ao0B1 ASP 247 H -0.06 0.08 -0.36 -0.55 8.40 7.52 1ao0B1 ASP 247 HA 0.00 0.17 0.58 -0.75 4.63 4.63 1ao0B1 ASP 247 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 1ao0B1 ASP 247 HB3 -0.04 0.04 0.03 -0.04 2.70 2.69 1ao0B1 SER 248 H -0.03 0.54 -0.24 -0.55 8.46 8.19 1ao0B1 SER 248 HA -0.00 -0.01 0.53 -0.75 4.49 4.26 1ao0B1 SER 248 HB2 -0.03 0.31 0.14 -0.04 3.95 4.33 1ao0B1 SER 248 HB3 -0.02 -0.05 0.03 -0.04 3.93 3.84 1ao0B1 ASN 249 H -0.01 0.09 0.07 -0.55 8.53 8.14 1ao0B1 ASN 249 HA 0.01 0.31 0.62 -0.75 4.76 4.95 1ao0B1 ASN 249 HB2 -0.11 -0.10 0.07 -0.04 2.88 2.70 1ao0B1 ASN 249 HB3 -0.05 0.02 -0.43 -0.04 2.79 2.29 1ao0B1 ASN 249 HD21 -0.03 0.08 -0.05 -0.04 7.03 6.99 1ao0B1 ASN 249 HD22 -0.11 -0.06 -0.02 -0.04 7.74 7.51 1ao0B1 ILE 250 H -0.02 0.41 -0.04 -0.55 8.25 8.05 1ao0B1 ILE 250 HA -0.05 0.01 0.82 -0.75 4.18 4.21 1ao0B1 ILE 250 HB -0.64 0.11 0.12 -0.04 1.89 1.44 1ao0B1 ILE 250 HG12 -0.23 -0.02 0.01 -0.04 1.49 1.21 1ao0B1 ILE 250 HG13 -0.21 -0.08 -0.10 -0.04 1.21 0.77 1ao0B1 ILE 250 HG23 -0.29 0.01 -0.10 -0.04 0.93 0.50 1ao0B1 ILE 250 HD13 -0.72 0.04 -0.17 -0.04 0.88 -0.02 1ao0B1 ASP 251 H 0.08 0.15 0.06 -0.55 8.40 8.13 1ao0B1 ASP 251 HA 0.15 -0.00 0.34 -0.75 4.63 4.37 1ao0B1 ASP 251 HB2 0.18 0.12 -0.53 -0.04 2.71 2.45 1ao0B1 ASP 251 HB3 0.20 0.06 0.28 -0.04 2.70 3.19 1ao0B1 GLY 252 H -0.04 0.07 -0.29 -0.55 8.43 7.63 1ao0B1 GLY 252 HA2 -0.13 -0.04 0.22 -0.51 4.01 3.55 1ao0B1 GLY 252 HA3 0.00 0.11 0.08 -0.51 4.01 3.70 1ao0B1 ILE 253 H 0.11 0.46 -1.00 -0.55 8.25 7.27 1ao0B1 ILE 253 HA 0.05 0.12 0.85 -0.75 4.18 4.44 1ao0B1 ILE 253 HB 0.30 0.10 0.11 -0.04 1.89 2.35 1ao0B1 ILE 253 HG12 0.05 -0.01 -0.01 -0.04 1.49 1.48 1ao0B1 ILE 253 HG13 0.11 0.11 -0.01 -0.04 1.21 1.38 1ao0B1 ILE 253 HG23 0.05 0.02 -0.09 -0.04 0.93 0.87 1ao0B1 ILE 253 HD13 0.01 0.08 -0.07 -0.04 0.88 0.86 1ao0B1 ASN 254 H 0.04 0.19 0.09 -0.55 8.53 8.29 1ao0B1 ASN 254 HA 0.04 0.08 0.50 -0.75 4.76 4.62 1ao0B1 ASN 254 HB2 0.02 0.07 0.06 -0.04 2.88 2.99 1ao0B1 ASN 254 HB3 0.03 -0.02 0.13 -0.04 2.79 2.89 1ao0B1 ASN 254 HD21 0.05 0.09 0.07 -0.04 7.03 7.20 1ao0B1 ASN 254 HD22 0.03 0.03 -0.21 -0.04 7.74 7.55 1ao0B1 VAL 255 H 0.05 0.81 0.34 -0.55 8.24 8.88 1ao0B1 VAL 255 HA 0.14 0.09 0.22 -0.75 4.13 3.83 1ao0B1 VAL 255 HB 0.02 0.03 0.03 -0.04 2.12 2.16 1ao0B1 VAL 255 HG13 0.04 0.03 -0.18 -0.04 0.97 0.81 1ao0B1 VAL 255 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.80 1ao0B1 HIS 256 H 0.11 0.37 0.06 -0.55 8.41 8.41 1ao0B1 HIS 256 HA -0.01 0.04 0.47 -0.75 4.63 4.38 1ao0B1 HIS 256 HB2 -0.02 -0.00 0.13 -0.04 3.26 3.32 1ao0B1 HIS 256 HB3 -0.01 -0.04 0.15 -0.04 3.20 3.26 1ao0B1 HIS 256 HD2 -0.01 0.01 -0.06 -0.04 6.97 6.86 1ao0B1 HIS 256 HE1 -0.05 -0.01 -0.02 -0.04 7.75 7.62 1ao0B1 SER 257 H -0.00 0.07 -0.14 -0.55 8.46 7.84 1ao0B1 SER 257 HA -0.26 0.01 0.28 -0.75 4.49 3.76 1ao0B1 SER 257 HB2 -0.01 0.11 0.08 -0.04 3.95 4.08 1ao0B1 SER 257 HB3 -0.04 0.06 0.03 -0.04 3.93 3.94 1ao0B1 ALA 258 H -0.01 0.59 -0.24 -0.55 8.40 8.19 1ao0B1 ALA 258 HA -0.05 0.16 0.36 -0.75 4.34 4.06 1ao0B1 ALA 258 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1ao0B1 ARG 259 H -0.03 0.53 -0.13 -0.55 8.46 8.27 1ao0B1 ARG 259 HA 0.00 0.03 0.31 -0.75 4.34 3.92 1ao0B1 ARG 259 HB2 -0.03 0.09 0.24 -0.04 1.90 2.15 1ao0B1 ARG 259 HB3 0.00 -0.25 0.05 -0.04 1.80 1.56 1ao0B1 ARG 259 HG2 0.07 0.02 0.14 -0.04 1.67 1.86 1ao0B1 ARG 259 HG3 0.07 0.09 0.17 -0.04 1.67 1.95 1ao0B1 ARG 259 HD2 0.04 -0.05 -0.10 -0.04 3.22 3.07 1ao0B1 ARG 259 HD3 0.04 -0.23 0.04 -0.04 3.22 3.02 1ao0B1 LYS 260 H -0.22 0.63 -0.20 -0.55 8.42 8.08 1ao0B1 LYS 260 HA -0.10 0.12 0.46 -0.75 4.32 4.03 1ao0B1 LYS 260 HB2 -0.46 -0.03 0.02 -0.04 1.87 1.36 1ao0B1 LYS 260 HB3 -0.20 0.14 0.09 -0.04 1.79 1.78 1ao0B1 LYS 260 HG2 -0.09 -0.00 -0.00 -0.04 1.46 1.33 1ao0B1 LYS 260 HG3 -0.10 -0.06 0.15 -0.04 1.46 1.41 1ao0B1 LYS 260 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.53 1ao0B1 LYS 260 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.50 1ao0B1 LYS 260 HE2 -0.03 0.04 -0.07 -0.04 2.99 2.89 1ao0B1 LYS 260 HE3 -0.02 -0.01 -0.22 -0.04 2.99 2.70 1ao0B1 ASN 261 H -0.09 0.63 -0.13 -0.55 8.53 8.39 1ao0B1 ASN 261 HA -0.06 -0.05 0.42 -0.75 4.76 4.32 1ao0B1 ASN 261 HB2 -0.06 0.21 0.20 -0.04 2.88 3.19 1ao0B1 ASN 261 HB3 -0.05 -0.03 0.02 -0.04 2.79 2.69 1ao0B1 ASN 261 HD21 -0.04 -0.13 -0.02 -0.04 7.03 6.80 1ao0B1 ASN 261 HD22 -0.05 0.10 -0.04 -0.04 7.74 7.71 1ao0B1 LEU 262 H -0.04 0.62 -0.16 -0.55 8.37 8.24 1ao0B1 LEU 262 HA -0.02 -0.02 0.49 -0.75 4.35 4.05 1ao0B1 LEU 262 HB2 -0.00 0.18 0.16 -0.04 1.64 1.93 1ao0B1 LEU 262 HB3 0.01 -0.06 0.06 -0.04 1.64 1.60 1ao0B1 LEU 262 HG -0.02 0.27 -0.14 -0.04 1.64 1.71 1ao0B1 LEU 262 HD13 0.03 0.03 0.00 -0.04 0.93 0.95 1ao0B1 LEU 262 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.75 1ao0B1 GLY 263 H -0.02 0.45 -0.33 -0.55 8.43 7.98 1ao0B1 GLY 263 HA2 0.10 -0.03 0.41 -0.51 4.01 3.98 1ao0B1 GLY 263 HA3 0.04 0.17 0.34 -0.51 4.01 4.05 1ao0B1 LYS 264 H -0.04 0.51 -0.03 -0.55 8.42 8.30 1ao0B1 LYS 264 HA -0.12 0.04 0.37 -0.75 4.32 3.86 1ao0B1 LYS 264 HB2 -0.05 0.10 0.19 -0.04 1.87 2.07 1ao0B1 LYS 264 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.73 1ao0B1 LYS 264 HG2 -0.07 0.01 0.05 -0.04 1.46 1.41 1ao0B1 LYS 264 HG3 -0.06 0.02 0.04 -0.04 1.46 1.42 1ao0B1 LYS 264 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1ao0B1 LYS 264 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 1ao0B1 LYS 264 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 1ao0B1 LYS 264 HE3 -0.05 -0.04 -0.06 -0.04 2.99 2.79 1ao0B1 MET 265 H -0.03 0.68 -0.32 -0.55 8.47 8.25 1ao0B1 MET 265 HA -0.04 -0.02 0.10 -0.75 4.52 3.80 1ao0B1 MET 265 HB2 -0.02 0.16 0.12 -0.04 2.15 2.37 1ao0B1 MET 265 HB3 -0.02 -0.18 -0.06 -0.04 2.03 1.74 1ao0B1 MET 265 HG2 -0.04 0.20 -0.04 -0.04 2.63 2.72 1ao0B1 MET 265 HG3 -0.04 0.11 0.02 -0.04 2.56 2.61 1ao0B1 MET 265 HE3 -0.04 0.00 -0.08 -0.04 2.10 1.94 1ao0B1 LEU 266 H 0.02 0.56 -0.21 -0.55 8.37 8.20 1ao0B1 LEU 266 HA 0.05 -0.08 0.28 -0.75 4.35 3.85 1ao0B1 LEU 266 HB2 0.17 0.17 0.14 -0.04 1.64 2.07 1ao0B1 LEU 266 HB3 0.37 -0.02 -0.18 -0.04 1.64 1.77 1ao0B1 LEU 266 HG 0.05 -0.02 -0.16 -0.04 1.64 1.48 1ao0B1 LEU 266 HD13 0.04 -0.05 -0.48 -0.04 0.93 0.40 1ao0B1 LEU 266 HD23 0.05 0.01 -0.28 -0.04 0.89 0.63 1ao0B1 ALA 267 H -0.14 0.57 -0.38 -0.55 8.40 7.90 1ao0B1 ALA 267 HA -0.46 -0.01 0.18 -0.75 4.34 3.30 1ao0B1 ALA 267 HB3 -0.54 0.02 0.08 -0.04 1.41 0.93 1ao0B1 GLN 268 H -0.09 0.53 -0.10 -0.55 8.47 8.26 1ao0B1 GLN 268 HA -0.07 0.03 0.31 -0.75 4.36 3.88 1ao0B1 GLN 268 HB2 -0.04 0.06 0.07 -0.04 2.15 2.19 1ao0B1 GLN 268 HB3 -0.04 -0.08 0.03 -0.04 2.02 1.89 1ao0B1 GLN 268 HG2 -0.06 -0.03 -0.03 -0.04 2.40 2.24 1ao0B1 GLN 268 HG3 -0.08 0.22 -0.00 -0.04 2.39 2.49 1ao0B1 GLN 268 HE21 -0.04 -0.03 -0.07 -0.04 6.97 6.78 1ao0B1 GLN 268 HE22 -0.06 0.02 -0.07 -0.04 7.69 7.54 1ao0B1 GLU 269 H -0.02 0.42 -0.32 -0.55 8.60 8.14 1ao0B1 GLU 269 HA -0.01 0.03 0.54 -0.75 4.29 4.09 1ao0B1 GLU 269 HB2 0.02 0.09 0.05 -0.04 2.09 2.20 1ao0B1 GLU 269 HB3 0.01 -0.07 -0.10 -0.04 1.99 1.80 1ao0B1 GLU 269 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1ao0B1 GLU 269 HG3 -0.01 0.16 -0.03 -0.04 2.34 2.43 1ao0B1 SER 270 H 0.02 0.65 -0.16 -0.55 8.46 8.42 1ao0B1 SER 270 HA 0.01 0.14 0.66 -0.75 4.49 4.55 1ao0B1 SER 270 HB2 0.03 -0.04 0.08 -0.04 3.95 3.98 1ao0B1 SER 270 HB3 0.03 -0.02 -0.10 -0.04 3.93 3.79 1ao0B1 ALA 271 H -0.01 0.21 -0.09 -0.55 8.40 7.96 1ao0B1 ALA 271 HA 0.07 0.01 0.65 -0.75 4.34 4.32 1ao0B1 ALA 271 HB3 -0.05 0.06 0.11 -0.04 1.41 1.49 1ao0B1 VAL 272 H 0.08 0.24 0.17 -0.55 8.24 8.17 1ao0B1 VAL 272 HA -0.07 0.11 0.37 -0.75 4.13 3.79 1ao0B1 VAL 272 HB -0.13 0.10 -0.13 -0.04 2.12 1.92 1ao0B1 VAL 272 HG13 -0.14 -0.02 -0.27 -0.04 0.97 0.50 1ao0B1 VAL 272 HG23 -0.46 -0.01 0.01 -0.04 0.95 0.45 1ao0B1 GLU 273 H -0.09 0.14 0.07 -0.55 8.60 8.17 1ao0B1 GLU 273 HA 0.00 0.19 0.83 -0.75 4.29 4.55 1ao0B1 GLU 273 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 1ao0B1 GLU 273 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.97 1ao0B1 GLU 273 HG2 0.01 0.05 -0.01 -0.04 2.34 2.34 1ao0B1 GLU 273 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 1ao0B1 ALA 274 H 0.03 0.35 0.19 -0.55 8.40 8.43 1ao0B1 ALA 274 HA 0.07 0.08 0.73 -0.75 4.34 4.47 1ao0B1 ALA 274 HB3 0.11 0.02 -0.40 -0.04 1.41 1.09 1ao0B1 ASP 275 H 0.05 0.69 0.35 -0.55 8.40 8.94 1ao0B1 ASP 275 HA 0.03 0.18 0.76 -0.75 4.63 4.84 1ao0B1 ASP 275 HB2 0.02 0.03 0.26 -0.04 2.71 2.98 1ao0B1 ASP 275 HB3 0.02 0.04 0.10 -0.04 2.70 2.82 1ao0B1 VAL 276 H 0.04 0.31 0.38 -0.55 8.24 8.42 1ao0B1 VAL 276 HA 0.04 0.33 0.86 -0.75 4.13 4.60 1ao0B1 VAL 276 HB -0.01 -0.03 -0.11 -0.04 2.12 1.93 1ao0B1 VAL 276 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.76 1ao0B1 VAL 276 HG23 -0.00 -0.03 -0.13 -0.04 0.95 0.75 1ao0B1 VAL 277 H 0.08 0.77 0.26 -0.55 8.24 8.80 1ao0B1 VAL 277 HA 0.04 0.26 1.10 -0.75 4.13 4.78 1ao0B1 VAL 277 HB 0.23 -0.02 0.02 -0.04 2.12 2.32 1ao0B1 VAL 277 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 1ao0B1 VAL 277 HG23 0.20 -0.00 -0.21 -0.04 0.95 0.89 1ao0B1 THR 278 H 0.03 0.58 0.31 -0.55 8.28 8.66 1ao0B1 THR 278 HA 0.15 0.31 1.16 -0.75 4.39 5.26 1ao0B1 THR 278 HB -0.02 -0.03 -0.01 -0.04 4.32 4.22 1ao0B1 THR 278 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 1ao0B1 GLY 279 H 0.44 0.13 0.15 -0.55 8.43 8.59 1ao0B1 GLY 279 HA2 0.05 0.34 0.92 -0.51 4.01 4.81 1ao0B1 GLY 279 HA3 0.10 -0.01 0.23 -0.51 4.01 3.82 1ao0B1 VAL 280 H 0.03 0.14 0.05 -0.55 8.24 7.90 1ao0B1 VAL 280 HA 0.02 0.29 0.81 -0.75 4.13 4.49 1ao0B1 VAL 280 HB 0.02 -0.18 0.10 -0.04 2.12 2.01 1ao0B1 VAL 280 HG13 0.00 0.02 -0.18 -0.04 0.97 0.77 1ao0B1 VAL 280 HG23 -0.01 0.08 -0.17 -0.04 0.95 0.81 1ao0B1 PRO 281 HA 0.01 -0.01 0.64 -0.51 4.44 4.57 1ao0B1 PRO 281 HB2 -0.01 0.06 0.02 -0.04 2.28 2.30 1ao0B1 PRO 281 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1ao0B1 PRO 281 HG2 -0.01 -0.00 -0.03 -0.04 2.03 1.94 1ao0B1 PRO 281 HG3 -0.00 0.15 -0.04 -0.04 2.03 2.09 1ao0B1 PRO 281 HD2 0.00 0.08 -0.01 -0.04 3.68 3.71 1ao0B1 PRO 281 HD3 0.02 0.29 -0.05 -0.04 3.65 3.87 1ao0B1 ASP 282 H -0.00 0.14 0.10 -0.55 8.40 8.09 1ao0B1 ASP 282 HA 0.00 -0.01 0.48 -0.75 4.63 4.34 1ao0B1 ASP 282 HB2 -0.05 0.10 0.06 -0.04 2.71 2.78 1ao0B1 ASP 282 HB3 -0.05 0.01 0.18 -0.04 2.70 2.80 1ao0B1 SER 283 H 0.05 0.14 -0.09 -0.55 8.46 8.01 1ao0B1 SER 283 HA 0.07 0.18 0.31 -0.75 4.49 4.30 1ao0B1 SER 283 HB2 0.17 -0.08 -0.02 -0.04 3.95 3.98 1ao0B1 SER 283 HB3 0.35 0.06 0.08 -0.04 3.93 4.39 1ao0B1 SER 284 H 0.04 0.54 -0.05 -0.55 8.46 8.44 1ao0B1 SER 284 HA 0.04 0.33 1.01 -0.75 4.49 5.12 1ao0B1 SER 284 HB2 0.01 0.04 -0.06 -0.04 3.95 3.91 1ao0B1 SER 284 HB3 0.04 -0.33 -0.02 -0.04 3.93 3.58 1ao0B1 ILE 285 H 0.02 0.36 -0.16 -0.55 8.25 7.92 1ao0B1 ILE 285 HA 0.01 0.04 0.26 -0.75 4.18 3.74 1ao0B1 ILE 285 HB 0.01 0.09 0.12 -0.04 1.89 2.07 1ao0B1 ILE 285 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.42 1ao0B1 ILE 285 HG13 0.07 0.06 -0.04 -0.04 1.21 1.27 1ao0B1 ILE 285 HG23 0.02 0.02 -0.13 -0.04 0.93 0.79 1ao0B1 ILE 285 HD13 0.11 -0.02 -0.38 -0.04 0.88 0.55 1ao0B1 SER 286 H 0.04 0.18 -0.02 -0.55 8.46 8.12 1ao0B1 SER 286 HA 0.08 0.04 0.28 -0.75 4.49 4.14 1ao0B1 SER 286 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 1ao0B1 SER 286 HB3 -0.10 0.10 0.04 -0.04 3.93 3.93 1ao0B1 ALA 287 H -0.01 0.08 -0.37 -0.55 8.40 7.56 1ao0B1 ALA 287 HA -0.02 0.30 0.36 -0.75 4.34 4.22 1ao0B1 ALA 287 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1ao0B1 ALA 288 H -0.05 0.43 -0.17 -0.55 8.40 8.06 1ao0B1 ALA 288 HA -0.01 0.01 0.33 -0.75 4.34 3.92 1ao0B1 ALA 288 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.31 1ao0B1 ILE 289 H -0.34 0.56 -0.12 -0.55 8.25 7.80 1ao0B1 ILE 289 HA -0.46 0.01 0.42 -0.75 4.18 3.40 1ao0B1 ILE 289 HB -0.09 0.09 0.15 -0.04 1.89 1.99 1ao0B1 ILE 289 HG12 -0.36 -0.01 0.00 -0.04 1.49 1.09 1ao0B1 ILE 289 HG13 -0.69 0.06 0.01 -0.04 1.21 0.55 1ao0B1 ILE 289 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1ao0B1 ILE 289 HD13 -0.00 -0.04 -0.12 -0.04 0.88 0.68 1ao0B1 GLY 290 H -0.08 0.57 -0.03 -0.55 8.43 8.34 1ao0B1 GLY 290 HA2 -0.05 -0.04 0.36 -0.51 4.01 3.77 1ao0B1 GLY 290 HA3 -0.05 0.22 0.46 -0.51 4.01 4.14 1ao0B1 TYR 291 H 0.09 0.62 -0.13 -0.55 8.29 8.32 1ao0B1 TYR 291 HA -0.03 0.07 0.08 -0.75 4.56 3.92 1ao0B1 TYR 291 HB2 -0.03 -0.00 -0.01 -0.04 3.06 2.97 1ao0B1 TYR 291 HB3 -0.02 0.03 0.01 -0.04 2.98 2.96 1ao0B1 TYR 291 HD2 -0.01 0.02 -0.34 -0.04 7.15 6.78 1ao0B1 TYR 291 HE2 -0.01 0.03 -0.28 -0.04 6.85 6.56 1ao0B1 ALA 292 H 0.16 0.64 -0.06 -0.55 8.40 8.59 1ao0B1 ALA 292 HA 0.19 -0.04 0.42 -0.75 4.34 4.15 1ao0B1 ALA 292 HB3 0.15 0.05 0.04 -0.04 1.41 1.61 1ao0B1 GLU 293 H 0.01 0.63 -0.16 -0.55 8.60 8.54 1ao0B1 GLU 293 HA 0.01 -0.02 0.12 -0.75 4.29 3.65 1ao0B1 GLU 293 HB2 -0.00 0.05 0.08 -0.04 2.09 2.18 1ao0B1 GLU 293 HB3 -0.03 0.12 0.10 -0.04 1.99 2.14 1ao0B1 GLU 293 HG2 -0.02 0.01 -0.14 -0.04 2.34 2.15 1ao0B1 GLU 293 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1ao0B1 ALA 294 H -0.08 0.53 -0.10 -0.55 8.40 8.21 1ao0B1 ALA 294 HA -0.07 -0.01 0.64 -0.75 4.34 4.14 1ao0B1 ALA 294 HB3 -0.18 -0.01 0.09 -0.04 1.41 1.27 1ao0B1 THR 295 H -0.17 0.65 -0.01 -0.55 8.28 8.20 1ao0B1 THR 295 HA -0.11 0.04 0.49 -0.75 4.39 4.06 1ao0B1 THR 295 HB -0.03 -0.05 0.09 -0.04 4.32 4.29 1ao0B1 THR 295 HG23 -0.45 0.03 0.05 -0.04 1.22 0.81 1ao0B1 GLY 296 H -0.02 0.50 -0.31 -0.55 8.43 8.06 1ao0B1 GLY 296 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 1ao0B1 GLY 296 HA3 0.00 0.04 0.51 -0.51 4.01 4.05 1ao0B1 ILE 297 H 0.04 0.03 -0.48 -0.55 8.25 7.29 1ao0B1 ILE 297 HA 0.05 0.15 0.57 -0.75 4.18 4.19 1ao0B1 ILE 297 HB 0.14 -0.10 -0.08 -0.04 1.89 1.80 1ao0B1 ILE 297 HG12 0.05 0.11 -0.04 -0.04 1.49 1.57 1ao0B1 ILE 297 HG13 0.06 0.03 -0.11 -0.04 1.21 1.15 1ao0B1 ILE 297 HG23 0.08 0.03 -0.38 -0.04 0.93 0.61 1ao0B1 ILE 297 HD13 0.12 -0.03 -0.13 -0.04 0.88 0.79 1ao0B1 PRO 298 HA 0.07 0.05 0.55 -0.51 4.44 4.60 1ao0B1 PRO 298 HB2 0.02 -0.02 0.01 -0.04 2.28 2.24 1ao0B1 PRO 298 HB3 0.03 -0.00 0.10 -0.04 2.02 2.10 1ao0B1 PRO 298 HG2 0.02 0.05 0.16 -0.04 2.03 2.21 1ao0B1 PRO 298 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1ao0B1 PRO 298 HD2 0.04 0.37 0.32 -0.04 3.68 4.37 1ao0B1 PRO 298 HD3 0.04 0.13 0.29 -0.04 3.65 4.06 1ao0B1 TYR 299 H 0.16 0.12 0.18 -0.55 8.29 8.20 1ao0B1 TYR 299 HA 0.03 0.23 0.80 -0.75 4.56 4.86 1ao0B1 TYR 299 HB2 0.03 0.04 0.12 -0.04 3.06 3.21 1ao0B1 TYR 299 HB3 0.02 -0.05 0.14 -0.04 2.98 3.05 1ao0B1 TYR 299 HD2 0.02 0.09 -0.03 -0.04 7.15 7.19 1ao0B1 TYR 299 HE2 0.01 -0.21 -0.02 -0.04 6.85 6.58 1ao0B1 GLU 300 H -0.25 0.66 0.33 -0.55 8.60 8.80 1ao0B1 GLU 300 HA -0.31 0.15 0.75 -0.75 4.29 4.12 1ao0B1 GLU 300 HB2 -0.12 -0.06 -0.19 -0.04 2.09 1.68 1ao0B1 GLU 300 HB3 -0.12 -0.00 -0.07 -0.04 1.99 1.76 1ao0B1 GLU 300 HG2 -0.06 0.03 -0.48 -0.04 2.34 1.79 1ao0B1 GLU 300 HG3 -0.05 0.06 -0.14 -0.04 2.34 2.17 1ao0B1 LEU 301 H -0.20 0.21 0.03 -0.55 8.37 7.86 1ao0B1 LEU 301 HA -0.17 0.11 0.89 -0.75 4.35 4.43 1ao0B1 LEU 301 HB2 -0.08 0.01 0.23 -0.04 1.64 1.75 1ao0B1 LEU 301 HB3 -0.07 0.09 0.16 -0.04 1.64 1.78 1ao0B1 LEU 301 HG -0.13 0.02 0.05 -0.04 1.64 1.55 1ao0B1 LEU 301 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 1ao0B1 LEU 301 HD23 -0.20 -0.02 -0.18 -0.04 0.89 0.45 1ao0B1 GLY 302 H -0.08 0.33 0.00 -0.55 8.43 8.13 1ao0B1 GLY 302 HA2 -0.05 0.15 0.69 -0.51 4.01 4.29 1ao0B1 GLY 302 HA3 -0.04 0.05 0.24 -0.51 4.01 3.75 1ao0B1 LEU 303 H -0.03 0.18 -0.15 -0.55 8.37 7.83 1ao0B1 LEU 303 HA -0.02 0.28 0.85 -0.75 4.35 4.71 1ao0B1 LEU 303 HB2 -0.00 0.08 0.08 -0.04 1.64 1.76 1ao0B1 LEU 303 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 1ao0B1 LEU 303 HG -0.02 -0.02 -0.50 -0.04 1.64 1.06 1ao0B1 LEU 303 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.75 1ao0B1 LEU 303 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 1ao0B1 ILE 304 H -0.02 0.68 0.30 -0.55 8.25 8.67 1ao0B1 ILE 304 HA -0.02 0.11 0.86 -0.75 4.18 4.38 1ao0B1 ILE 304 HB -0.01 -0.00 0.01 -0.04 1.89 1.84 1ao0B1 ILE 304 HG12 -0.02 -0.05 -0.49 -0.04 1.49 0.89 1ao0B1 ILE 304 HG13 -0.02 0.00 -0.12 -0.04 1.21 1.04 1ao0B1 ILE 304 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.70 1ao0B1 ILE 304 HD13 -0.02 0.02 0.02 -0.04 0.88 0.85 1ao0B1 LYS 305 H -0.03 0.16 0.13 -0.55 8.42 8.13 1ao0B1 LYS 305 HA -0.04 0.28 0.94 -0.75 4.32 4.75 1ao0B1 LYS 305 HB2 -0.03 0.09 0.02 -0.04 1.87 1.91 1ao0B1 LYS 305 HB3 -0.04 -0.09 0.06 -0.04 1.79 1.68 1ao0B1 LYS 305 HG2 -0.07 0.09 -0.30 -0.04 1.46 1.13 1ao0B1 LYS 305 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.31 1ao0B1 LYS 305 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 1ao0B1 LYS 305 HD3 -0.03 0.13 -0.18 -0.04 1.68 1.55 1ao0B1 LYS 305 HE2 -0.06 -0.06 -0.16 -0.04 2.99 2.67 1ao0B1 LYS 305 HE3 -0.08 0.05 -0.18 -0.04 2.99 2.75 1ao0B1 ASN 306 H -0.06 0.92 0.32 -0.55 8.53 9.16 1ao0B1 ASN 306 HA -0.02 0.00 0.66 -0.75 4.76 4.65 1ao0B1 ASN 306 HB2 -0.05 0.11 0.10 -0.04 2.88 3.00 1ao0B1 ASN 306 HB3 -0.13 0.02 0.17 -0.04 2.79 2.81 1ao0B1 ASN 306 HD21 0.07 -0.01 -0.05 -0.04 7.03 7.00 1ao0B1 ASN 306 HD22 0.00 0.10 -0.04 -0.04 7.74 7.76 1ao0B1 ARG 307 H -0.08 0.16 0.21 -0.55 8.46 8.20 1ao0B1 ARG 307 HA -0.21 0.07 0.12 -0.75 4.34 3.57 1ao0B1 ARG 307 HB2 -0.23 0.05 0.14 -0.04 1.90 1.82 1ao0B1 ARG 307 HB3 -0.69 -0.01 0.08 -0.04 1.80 1.14 1ao0B1 ARG 307 HG2 -0.68 -0.01 0.03 -0.04 1.67 0.97 1ao0B1 ARG 307 HG3 -0.28 -0.00 0.07 -0.04 1.67 1.42 1ao0B1 ARG 307 HD2 -0.52 -0.00 -0.02 -0.04 3.22 2.65 1ao0B1 ARG 307 HD3 -0.20 -0.00 0.01 -0.04 3.22 2.98 1ao0B1 TYR 308 H -0.00 0.11 -0.58 -0.55 8.29 7.27 1ao0B1 TYR 308 HA -0.02 0.24 0.88 -0.75 4.56 4.91 1ao0B1 TYR 308 HB2 -0.01 0.03 0.01 -0.04 3.06 3.05 1ao0B1 TYR 308 HB3 0.01 -0.01 0.15 -0.04 2.98 3.10 1ao0B1 TYR 308 HD2 -0.00 -0.01 -0.04 -0.04 7.15 7.06 1ao0B1 TYR 308 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1ao0B1 VAL 309 H -0.10 0.34 -0.20 -0.55 8.24 7.73 1ao0B1 VAL 309 HA -0.29 0.16 0.71 -0.75 4.13 3.96 1ao0B1 VAL 309 HB -0.22 0.03 0.15 -0.04 2.12 2.04 1ao0B1 VAL 309 HG13 -0.58 -0.02 -0.01 -0.04 0.97 0.31 1ao0B1 VAL 309 HG23 -0.55 -0.00 -0.10 -0.04 0.95 0.27 1ao0B1 GLY 310 H 0.07 0.25 -0.49 -0.55 8.43 7.72 1ao0B1 GLY 310 HA2 0.02 0.12 0.44 -0.51 4.01 4.08 1ao0B1 GLY 310 HA3 0.06 -0.03 0.30 -0.51 4.01 3.83 1ao0B1 ARG 311 H 0.04 0.12 0.14 -0.55 8.46 8.22 1ao0B1 ARG 311 HA 0.07 0.18 0.49 -0.75 4.34 4.32 1ao0B1 ARG 311 HB2 0.03 0.06 0.07 -0.04 1.90 2.01 1ao0B1 ARG 311 HB3 0.02 0.02 0.12 -0.04 1.80 1.93 1ao0B1 ARG 311 HG2 0.03 -0.05 0.12 -0.04 1.67 1.73 1ao0B1 ARG 311 HG3 0.04 -0.04 -0.01 -0.04 1.67 1.62 1ao0B1 ARG 311 HD2 0.02 0.04 -0.03 -0.04 3.22 3.21 1ao0B1 ARG 311 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1ao0B1 THR 312 H 0.07 -0.03 -0.24 -0.55 8.28 7.54 1ao0B1 THR 312 HA 0.04 0.08 0.42 -0.75 4.39 4.17 1ao0B1 THR 312 HB 0.09 0.04 -0.29 -0.04 4.32 4.13 1ao0B1 THR 312 HG23 0.04 0.00 0.01 -0.04 1.22 1.23 1ao0B1 PHE 313 H 0.23 0.23 -0.60 -0.55 8.34 7.64 1ao0B1 PHE 313 HA 0.02 -0.05 0.42 -0.75 4.62 4.26 1ao0B1 PHE 313 HB2 0.03 -0.08 0.06 -0.04 3.15 3.12 1ao0B1 PHE 313 HB3 0.02 0.24 -0.03 -0.04 3.06 3.24 1ao0B1 PHE 313 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.09 1ao0B1 PHE 313 HE2 0.02 -0.07 -0.07 -0.04 7.38 7.21 1ao0B1 PHE 313 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 1ao0B1 ILE 314 H -0.50 0.08 0.15 -0.55 8.25 7.43 1ao0B1 ILE 314 HA -0.21 0.09 0.66 -0.75 4.18 3.97 1ao0B1 ILE 314 HB -0.36 -0.05 0.10 -0.04 1.89 1.54 1ao0B1 ILE 314 HG12 -0.12 0.04 0.02 -0.04 1.49 1.39 1ao0B1 ILE 314 HG13 -0.17 0.03 0.11 -0.04 1.21 1.14 1ao0B1 ILE 314 HG23 -0.15 0.01 -0.23 -0.04 0.93 0.52 1ao0B1 ILE 314 HD13 -0.09 -0.02 0.01 -0.04 0.88 0.74 1ao0B1 GLN 315 H -0.12 0.14 0.11 -0.55 8.47 8.06 1ao0B1 GLN 315 HA 0.02 0.07 0.30 -0.75 4.36 3.99 1ao0B1 GLN 315 HB2 -0.02 -0.06 0.11 -0.04 2.15 2.14 1ao0B1 GLN 315 HB3 0.02 0.08 -0.10 -0.04 2.02 1.98 1ao0B1 GLN 315 HG2 0.07 0.07 0.03 -0.04 2.40 2.52 1ao0B1 GLN 315 HG3 0.05 -0.05 0.01 -0.04 2.39 2.36 1ao0B1 GLN 315 HE21 0.30 -0.07 -0.07 -0.04 6.97 7.09 1ao0B1 GLN 315 HE22 0.30 0.10 -0.11 -0.04 7.69 7.94 1ao0B1 PRO 316 HA -0.03 -0.02 0.48 -0.51 4.44 4.35 1ao0B1 PRO 316 HB2 0.03 0.02 -0.14 -0.04 2.28 2.15 1ao0B1 PRO 316 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 1ao0B1 PRO 316 HG2 0.08 -0.04 -0.05 -0.04 2.03 1.98 1ao0B1 PRO 316 HG3 0.13 0.14 -0.20 -0.04 2.03 2.05 1ao0B1 PRO 316 HD2 0.20 -0.00 0.16 -0.04 3.68 4.00 1ao0B1 PRO 316 HD3 0.10 0.25 0.14 -0.04 3.65 4.10 1ao0B1 SER 317 H -0.02 0.09 0.17 -0.55 8.46 8.15 1ao0B1 SER 317 HA -0.01 0.13 0.50 -0.75 4.49 4.36 1ao0B1 SER 317 HB2 -0.01 0.03 0.13 -0.04 3.95 4.07 1ao0B1 SER 317 HB3 -0.01 0.13 0.17 -0.04 3.93 4.17 1ao0B1 GLN 318 H 0.00 0.18 0.17 -0.55 8.47 8.27 1ao0B1 GLN 318 HA 0.01 0.14 0.26 -0.75 4.36 4.02 1ao0B1 GLN 318 HB2 0.00 -0.01 0.13 -0.04 2.15 2.24 1ao0B1 GLN 318 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1ao0B1 GLN 318 HG2 0.01 0.06 0.06 -0.04 2.40 2.49 1ao0B1 GLN 318 HG3 0.00 -0.05 0.16 -0.04 2.39 2.46 1ao0B1 GLN 318 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1ao0B1 GLN 318 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1ao0B1 ALA 319 H 0.00 0.03 -0.28 -0.55 8.40 7.61 1ao0B1 ALA 319 HA 0.00 0.12 0.25 -0.75 4.34 3.96 1ao0B1 ALA 319 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1ao0B1 LEU 320 H 0.00 0.10 -0.26 -0.55 8.37 7.66 1ao0B1 LEU 320 HA 0.00 0.07 0.35 -0.75 4.35 4.01 1ao0B1 LEU 320 HB2 0.00 0.15 0.05 -0.04 1.64 1.80 1ao0B1 LEU 320 HB3 0.01 0.02 -0.10 -0.04 1.64 1.53 1ao0B1 LEU 320 HG -0.00 -0.07 0.05 -0.04 1.64 1.57 1ao0B1 LEU 320 HD13 -0.01 -0.04 0.06 -0.04 0.93 0.90 1ao0B1 LEU 320 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1ao0B1 ARG 321 H 0.01 0.42 -0.29 -0.55 8.46 8.04 1ao0B1 ARG 321 HA 0.02 0.24 0.64 -0.75 4.34 4.49 1ao0B1 ARG 321 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 1ao0B1 ARG 321 HB3 0.02 -0.01 0.09 -0.04 1.80 1.85 1ao0B1 ARG 321 HG2 0.04 0.04 -0.09 -0.04 1.67 1.61 1ao0B1 ARG 321 HG3 0.02 0.19 -0.23 -0.04 1.67 1.61 1ao0B1 ARG 321 HD2 0.04 -0.07 -0.05 -0.04 3.22 3.10 1ao0B1 ARG 321 HD3 0.04 0.08 -0.11 -0.04 3.22 3.19 1ao0B1 GLU 322 H 0.01 0.42 -0.14 -0.55 8.60 8.34 1ao0B1 GLU 322 HA 0.00 0.01 0.21 -0.75 4.29 3.76 1ao0B1 GLU 322 HB2 0.00 0.19 0.11 -0.04 2.09 2.36 1ao0B1 GLU 322 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 1ao0B1 GLU 322 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1ao0B1 GLU 322 HG3 0.00 0.06 0.05 -0.04 2.34 2.42 1ao0B1 GLN 323 H 0.01 0.11 -0.47 -0.55 8.47 7.58 1ao0B1 GLN 323 HA 0.00 0.03 0.66 -0.75 4.36 4.30 1ao0B1 GLN 323 HB2 0.01 0.08 0.07 -0.04 2.15 2.27 1ao0B1 GLN 323 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 1ao0B1 GLN 323 HG2 0.00 0.23 0.20 -0.04 2.40 2.80 1ao0B1 GLN 323 HG3 0.00 -0.12 -0.02 -0.04 2.39 2.21 1ao0B1 GLN 323 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.80 1ao0B1 GLN 323 HE22 0.00 0.45 0.05 -0.04 7.69 8.15 1ao0B1 GLY 324 H 0.01 0.29 -0.06 -0.55 8.43 8.12 1ao0B1 GLY 324 HA2 0.01 0.06 0.15 -0.51 4.01 3.71 1ao0B1 GLY 324 HA3 0.01 0.12 0.77 -0.51 4.01 4.39 1ao0B1 VAL 325 H 0.02 0.37 0.20 -0.55 8.24 8.28 1ao0B1 VAL 325 HA 0.03 0.03 0.62 -0.75 4.13 4.05 1ao0B1 VAL 325 HB 0.03 -0.10 -0.10 -0.04 2.12 1.91 1ao0B1 VAL 325 HG13 0.06 0.04 0.02 -0.04 0.97 1.05 1ao0B1 VAL 325 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 1ao0B1 ARG 326 H 0.04 0.11 0.20 -0.55 8.46 8.25 1ao0B1 ARG 326 HA 0.03 0.11 0.77 -0.75 4.34 4.49 1ao0B1 ARG 326 HB2 0.02 -0.03 -0.12 -0.04 1.90 1.73 1ao0B1 ARG 326 HB3 0.00 0.12 0.00 -0.04 1.80 1.89 1ao0B1 ARG 326 HG2 0.01 0.11 0.07 -0.04 1.67 1.82 1ao0B1 ARG 326 HG3 0.00 -0.08 0.03 -0.04 1.67 1.59 1ao0B1 ARG 326 HD2 -0.00 -0.05 0.14 -0.04 3.22 3.27 1ao0B1 ARG 326 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 1ao0B1 MET 327 H 0.02 0.06 0.08 -0.55 8.47 8.09 1ao0B1 MET 327 HA 0.10 0.25 0.85 -0.75 4.52 4.96 1ao0B1 MET 327 HB2 0.03 -0.16 0.23 -0.04 2.15 2.20 1ao0B1 MET 327 HB3 0.02 0.05 0.05 -0.04 2.03 2.11 1ao0B1 MET 327 HG2 0.19 0.01 -0.01 -0.04 2.63 2.78 1ao0B1 MET 327 HG3 0.22 0.10 -0.11 -0.04 2.56 2.72 1ao0B1 MET 327 HE3 0.03 -0.02 0.06 -0.04 2.10 2.12 1ao0B1 LYS 328 H -0.04 0.05 0.20 -0.55 8.42 8.08 1ao0B1 LYS 328 HA -0.16 0.17 0.49 -0.75 4.32 4.06 1ao0B1 LYS 328 HB2 -0.07 0.00 0.13 -0.04 1.87 1.89 1ao0B1 LYS 328 HB3 -0.05 -0.02 0.12 -0.04 1.79 1.80 1ao0B1 LYS 328 HG2 -0.07 -0.05 0.03 -0.04 1.46 1.33 1ao0B1 LYS 328 HG3 -0.12 0.07 0.08 -0.04 1.46 1.45 1ao0B1 LYS 328 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1ao0B1 LYS 328 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 1ao0B1 LYS 328 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.84 1ao0B1 LYS 328 HE3 -0.06 0.08 -0.01 -0.04 2.99 2.96 1ao0B1 LEU 329 H -0.03 0.03 0.14 -0.55 8.37 7.96 1ao0B1 LEU 329 HA -0.03 0.43 1.13 -0.75 4.35 5.13 1ao0B1 LEU 329 HB2 -0.02 -0.09 -0.01 -0.04 1.64 1.49 1ao0B1 LEU 329 HB3 -0.02 0.06 -0.11 -0.04 1.64 1.53 1ao0B1 LEU 329 HG -0.02 -0.09 -0.15 -0.04 1.64 1.34 1ao0B1 LEU 329 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1ao0B1 LEU 329 HD23 -0.02 0.05 -0.17 -0.04 0.89 0.71 1ao0B1 SER 330 H -0.02 0.55 0.36 -0.55 8.46 8.81 1ao0B1 SER 330 HA -0.01 0.12 0.53 -0.75 4.49 4.37 1ao0B1 SER 330 HB2 -0.01 0.07 0.12 -0.04 3.95 4.09 1ao0B1 SER 330 HB3 -0.01 0.03 -0.13 -0.04 3.93 3.79 1ao0B1 ALA 331 H -0.01 0.19 0.12 -0.55 8.40 8.15 1ao0B1 ALA 331 HA -0.02 0.26 0.77 -0.75 4.34 4.59 1ao0B1 ALA 331 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.31 1ao0B1 VAL 332 H -0.02 0.58 0.02 -0.55 8.24 8.27 1ao0B1 VAL 332 HA -0.02 0.10 0.74 -0.75 4.13 4.20 1ao0B1 VAL 332 HB -0.03 0.02 0.20 -0.04 2.12 2.27 1ao0B1 VAL 332 HG13 -0.03 -0.04 -0.12 -0.04 0.97 0.74 1ao0B1 VAL 332 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.66 1ao0B1 ARG 333 H -0.01 0.29 0.08 -0.55 8.46 8.27 1ao0B1 ARG 333 HA -0.02 0.07 0.55 -0.75 4.34 4.18 1ao0B1 ARG 333 HB2 -0.01 0.48 0.31 -0.04 1.90 2.63 1ao0B1 ARG 333 HB3 -0.01 -0.00 0.23 -0.04 1.80 1.98 1ao0B1 ARG 333 HG2 -0.01 -0.12 0.11 -0.04 1.67 1.61 1ao0B1 ARG 333 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.53 1ao0B1 ARG 333 HD2 -0.01 0.05 0.11 -0.04 3.22 3.33 1ao0B1 ARG 333 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 1ao0B1 GLY 334 H -0.01 0.06 -0.11 -0.55 8.43 7.82 1ao0B1 GLY 334 HA2 -0.01 0.07 0.27 -0.51 4.01 3.83 1ao0B1 GLY 334 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.72 1ao0B1 VAL 335 H -0.02 0.17 -0.85 -0.55 8.24 6.99 1ao0B1 VAL 335 HA -0.03 0.17 0.82 -0.75 4.13 4.34 1ao0B1 VAL 335 HB -0.04 0.11 0.06 -0.04 2.12 2.21 1ao0B1 VAL 335 HG13 -0.05 -0.03 -0.28 -0.04 0.97 0.57 1ao0B1 VAL 335 HG23 -0.04 -0.02 -0.16 -0.04 0.95 0.68 1ao0B1 VAL 336 H -0.02 0.17 0.19 -0.55 8.24 8.03 1ao0B1 VAL 336 HA -0.02 0.13 0.39 -0.75 4.13 3.88 1ao0B1 VAL 336 HB -0.02 -0.05 -0.05 -0.04 2.12 1.96 1ao0B1 VAL 336 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.86 1ao0B1 VAL 336 HG23 -0.02 0.00 -0.39 -0.04 0.95 0.51 1ao0B1 GLU 337 H -0.01 0.35 0.08 -0.55 8.60 8.47 1ao0B1 GLU 337 HA -0.01 0.10 0.44 -0.75 4.29 4.06 1ao0B1 GLU 337 HB2 -0.01 -0.03 0.25 -0.04 2.09 2.26 1ao0B1 GLU 337 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.00 1ao0B1 GLU 337 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 1ao0B1 GLU 337 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1ao0B1 GLY 338 H -0.01 0.95 0.40 -0.55 8.43 9.22 1ao0B1 GLY 338 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.87 1ao0B1 GLY 338 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.74 1ao0B1 LYS 339 H -0.01 0.72 -0.38 -0.55 8.42 8.19 1ao0B1 LYS 339 HA 0.00 0.10 0.77 -0.75 4.32 4.44 1ao0B1 LYS 339 HB2 -0.01 -0.04 -0.02 -0.04 1.87 1.76 1ao0B1 LYS 339 HB3 0.00 -0.09 0.05 -0.04 1.79 1.71 1ao0B1 LYS 339 HG2 -0.01 0.15 -0.36 -0.04 1.46 1.20 1ao0B1 LYS 339 HG3 -0.01 0.16 0.03 -0.04 1.46 1.59 1ao0B1 LYS 339 HD2 0.00 -0.10 -0.03 -0.04 1.69 1.53 1ao0B1 LYS 339 HD3 -0.00 0.02 -0.27 -0.04 1.68 1.39 1ao0B1 LYS 339 HE2 -0.01 0.10 -0.05 -0.04 2.99 2.99 1ao0B1 LYS 339 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1ao0B1 ARG 340 H 0.02 0.16 0.22 -0.55 8.46 8.31 1ao0B1 ARG 340 HA -0.01 0.08 0.99 -0.75 4.34 4.64 1ao0B1 ARG 340 HB2 0.07 0.03 0.18 -0.04 1.90 2.13 1ao0B1 ARG 340 HB3 0.03 0.05 0.12 -0.04 1.80 1.96 1ao0B1 ARG 340 HG2 0.05 -0.17 0.29 -0.04 1.67 1.80 1ao0B1 ARG 340 HG3 0.10 0.13 0.19 -0.04 1.67 2.04 1ao0B1 ARG 340 HD2 0.06 0.05 0.02 -0.04 3.22 3.31 1ao0B1 ARG 340 HD3 0.03 0.02 0.03 -0.04 3.22 3.27 1ao0B1 VAL 341 H -0.04 0.76 0.23 -0.55 8.24 8.64 1ao0B1 VAL 341 HA 0.01 0.23 0.91 -0.75 4.13 4.53 1ao0B1 VAL 341 HB -0.05 0.05 0.15 -0.04 2.12 2.22 1ao0B1 VAL 341 HG13 -0.03 -0.04 -0.41 -0.04 0.97 0.46 1ao0B1 VAL 341 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.73 1ao0B1 VAL 342 H 0.02 0.68 0.31 -0.55 8.24 8.70 1ao0B1 VAL 342 HA 0.00 0.19 0.99 -0.75 4.13 4.55 1ao0B1 VAL 342 HB -0.09 -0.05 0.14 -0.04 2.12 2.07 1ao0B1 VAL 342 HG13 -0.52 0.01 -0.23 -0.04 0.97 0.20 1ao0B1 VAL 342 HG23 0.07 -0.00 -0.16 -0.04 0.95 0.82 1ao0B1 MET 343 H -0.07 0.40 0.02 -0.55 8.47 8.28 1ao0B1 MET 343 HA -0.05 0.25 0.92 -0.75 4.52 4.89 1ao0B1 MET 343 HB2 -0.05 0.00 -0.12 -0.04 2.15 1.94 1ao0B1 MET 343 HB3 -0.07 -0.08 0.01 -0.04 2.03 1.85 1ao0B1 MET 343 HG2 -0.03 0.09 -0.15 -0.04 2.63 2.50 1ao0B1 MET 343 HG3 -0.04 -0.02 -0.18 -0.04 2.56 2.28 1ao0B1 MET 343 HE3 -0.06 -0.03 -0.14 -0.04 2.10 1.83 1ao0B1 VAL 344 H -0.07 0.60 0.22 -0.55 8.24 8.44 1ao0B1 VAL 344 HA -0.13 0.36 0.90 -0.75 4.13 4.50 1ao0B1 VAL 344 HB -0.06 -0.05 0.12 -0.04 2.12 2.09 1ao0B1 VAL 344 HG13 -0.04 -0.01 -0.27 -0.04 0.97 0.61 1ao0B1 VAL 344 HG23 -0.31 0.02 -0.15 -0.04 0.95 0.47 1ao0B1 ASP 345 H -0.08 0.53 0.27 -0.55 8.40 8.58 1ao0B1 ASP 345 HA -0.01 0.08 0.79 -0.75 4.63 4.74 1ao0B1 ASP 345 HB2 -0.05 0.05 -0.17 -0.04 2.71 2.50 1ao0B1 ASP 345 HB3 -0.05 0.01 -0.09 -0.04 2.70 2.53 1ao0B1 ASP 346 H 0.04 0.10 0.04 -0.55 8.40 8.04 1ao0B1 ASP 346 HA 0.06 0.09 0.41 -0.75 4.63 4.44 1ao0B1 ASP 346 HB2 0.17 0.18 -0.00 -0.04 2.71 3.02 1ao0B1 ASP 346 HB3 0.13 0.16 0.09 -0.04 2.70 3.04 1ao0B1 SER 347 H 0.01 0.17 -0.13 -0.55 8.46 7.96 1ao0B1 SER 347 HA 0.11 0.16 0.53 -0.75 4.49 4.54 1ao0B1 SER 347 HB2 0.10 0.06 -0.04 -0.04 3.95 4.03 1ao0B1 SER 347 HB3 0.10 0.14 -0.49 -0.04 3.93 3.65 1ao0B1 ILE 348 H 0.17 0.35 0.11 -0.55 8.25 8.33 1ao0B1 ILE 348 HA 0.01 0.04 0.69 -0.75 4.18 4.16 1ao0B1 ILE 348 HB 0.28 0.05 0.04 -0.04 1.89 2.23 1ao0B1 ILE 348 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 1ao0B1 ILE 348 HG13 -0.03 -0.01 -0.49 -0.04 1.21 0.64 1ao0B1 ILE 348 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 1ao0B1 ILE 348 HD13 -0.08 0.02 -0.12 -0.04 0.88 0.66 1ao0B1 VAL 349 H -0.02 -0.09 0.02 -0.55 8.24 7.60 1ao0B1 VAL 349 HA -0.03 0.31 0.79 -0.75 4.13 4.45 1ao0B1 VAL 349 HB -0.06 -0.21 0.20 -0.04 2.12 2.01 1ao0B1 VAL 349 HG13 -0.08 0.06 -0.05 -0.04 0.97 0.86 1ao0B1 VAL 349 HG23 -0.08 0.03 -0.19 -0.04 0.95 0.68 1ao0B1 ARG 350 H -0.05 0.12 0.18 -0.55 8.46 8.15 1ao0B1 ARG 350 HA -0.06 0.37 0.67 -0.75 4.34 4.58 1ao0B1 ARG 350 HB2 -0.05 -0.25 0.08 -0.04 1.90 1.64 1ao0B1 ARG 350 HB3 -0.05 0.11 0.07 -0.04 1.80 1.89 1ao0B1 ARG 350 HG2 -0.08 0.16 0.02 -0.04 1.67 1.72 1ao0B1 ARG 350 HG3 -0.08 -0.07 0.07 -0.04 1.67 1.55 1ao0B1 ARG 350 HD2 -0.05 0.05 0.04 -0.04 3.22 3.22 1ao0B1 ARG 350 HD3 -0.09 0.03 0.04 -0.04 3.22 3.16 1ao0B1 GLY 351 H -0.03 -0.10 -0.05 -0.55 8.43 7.70 1ao0B1 GLY 351 HA2 -0.02 -0.02 0.22 -0.51 4.01 3.68 1ao0B1 GLY 351 HA3 -0.05 0.30 0.40 -0.51 4.01 4.15 1ao0B1 THR 352 H -0.04 0.01 -0.22 -0.55 8.28 7.48 1ao0B1 THR 352 HA -0.03 0.20 0.10 -0.75 4.39 3.91 1ao0B1 THR 352 HB -0.03 -0.11 0.13 -0.04 4.32 4.27 1ao0B1 THR 352 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 1ao0B1 THR 353 H -0.03 -0.03 -0.05 -0.55 8.28 7.63 1ao0B1 THR 353 HA -0.02 0.12 0.24 -0.75 4.39 3.98 1ao0B1 THR 353 HB -0.03 -0.08 0.04 -0.04 4.32 4.21 1ao0B1 THR 353 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 1ao0B1 SER 354 H -0.03 0.02 -0.26 -0.55 8.46 7.65 1ao0B1 SER 354 HA -0.04 0.06 0.39 -0.75 4.49 4.16 1ao0B1 SER 354 HB2 -0.04 0.11 0.01 -0.04 3.95 3.99 1ao0B1 SER 354 HB3 -0.05 0.05 0.01 -0.04 3.93 3.89 1ao0B1 ARG 355 H -0.03 0.35 -0.16 -0.55 8.46 8.06 1ao0B1 ARG 355 HA -0.03 0.25 0.46 -0.75 4.34 4.27 1ao0B1 ARG 355 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.89 1ao0B1 ARG 355 HB3 -0.02 0.02 0.18 -0.04 1.80 1.94 1ao0B1 ARG 355 HG2 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1ao0B1 ARG 355 HG3 -0.02 0.25 0.18 -0.04 1.67 2.04 1ao0B1 ARG 355 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1ao0B1 ARG 355 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1ao0B1 ARG 356 H -0.02 0.45 -0.04 -0.55 8.46 8.30 1ao0B1 ARG 356 HA -0.01 0.05 0.34 -0.75 4.34 3.96 1ao0B1 ARG 356 HB2 -0.01 0.06 0.15 -0.04 1.90 2.05 1ao0B1 ARG 356 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.68 1ao0B1 ARG 356 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 1ao0B1 ARG 356 HG3 -0.01 0.09 0.07 -0.04 1.67 1.78 1ao0B1 ARG 356 HD2 -0.01 -0.10 -0.16 -0.04 3.22 2.90 1ao0B1 ARG 356 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1ao0B1 ILE 357 H -0.02 0.57 -0.15 -0.55 8.25 8.10 1ao0B1 ILE 357 HA -0.02 -0.03 0.31 -0.75 4.18 3.68 1ao0B1 ILE 357 HB -0.03 0.06 0.09 -0.04 1.89 1.97 1ao0B1 ILE 357 HG12 -0.02 -0.05 -0.06 -0.04 1.49 1.32 1ao0B1 ILE 357 HG13 -0.02 0.24 0.04 -0.04 1.21 1.43 1ao0B1 ILE 357 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1ao0B1 ILE 357 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 1ao0B1 VAL 358 H -0.03 0.62 -0.22 -0.55 8.24 8.05 1ao0B1 VAL 358 HA -0.04 -0.08 0.21 -0.75 4.13 3.46 1ao0B1 VAL 358 HB -0.03 0.34 0.21 -0.04 2.12 2.59 1ao0B1 VAL 358 HG13 -0.05 -0.04 -0.26 -0.04 0.97 0.58 1ao0B1 VAL 358 HG23 -0.05 -0.05 -0.10 -0.04 0.95 0.71 1ao0B1 THR 359 H -0.02 0.61 -0.05 -0.55 8.28 8.26 1ao0B1 THR 359 HA -0.02 0.04 0.29 -0.75 4.39 3.94 1ao0B1 THR 359 HB -0.01 0.05 0.18 -0.04 4.32 4.49 1ao0B1 THR 359 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.08 1ao0B1 MET 360 H -0.02 0.70 0.02 -0.55 8.47 8.62 1ao0B1 MET 360 HA -0.01 0.05 0.42 -0.75 4.52 4.22 1ao0B1 MET 360 HB2 -0.02 0.11 0.05 -0.04 2.15 2.25 1ao0B1 MET 360 HB3 -0.01 -0.19 -0.01 -0.04 2.03 1.78 1ao0B1 MET 360 HG2 -0.01 0.02 0.06 -0.04 2.63 2.66 1ao0B1 MET 360 HG3 -0.01 0.20 0.05 -0.04 2.56 2.75 1ao0B1 MET 360 HE3 -0.02 -0.01 -0.20 -0.04 2.10 1.83 1ao0B1 LEU 361 H -0.03 0.57 -0.32 -0.55 8.37 8.04 1ao0B1 LEU 361 HA -0.02 -0.04 0.42 -0.75 4.35 3.95 1ao0B1 LEU 361 HB2 -0.04 0.24 0.12 -0.04 1.64 1.92 1ao0B1 LEU 361 HB3 -0.04 -0.05 -0.07 -0.04 1.64 1.44 1ao0B1 LEU 361 HG -0.03 0.06 -0.03 -0.04 1.64 1.59 1ao0B1 LEU 361 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.66 1ao0B1 LEU 361 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.75 1ao0B1 ARG 362 H -0.03 0.49 -0.14 -0.55 8.46 8.23 1ao0B1 ARG 362 HA -0.03 0.15 0.49 -0.75 4.34 4.20 1ao0B1 ARG 362 HB2 -0.03 0.10 0.20 -0.04 1.90 2.13 1ao0B1 ARG 362 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 1ao0B1 ARG 362 HG2 -0.04 0.11 -0.03 -0.04 1.67 1.67 1ao0B1 ARG 362 HG3 -0.04 -0.10 -0.13 -0.04 1.67 1.36 1ao0B1 ARG 362 HD2 -0.04 0.04 -0.09 -0.04 3.22 3.09 1ao0B1 ARG 362 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1ao0B1 GLU 363 H -0.02 0.46 -0.16 -0.55 8.60 8.34 1ao0B1 GLU 363 HA -0.01 0.04 0.20 -0.75 4.29 3.76 1ao0B1 GLU 363 HB2 -0.01 0.05 0.20 -0.04 2.09 2.29 1ao0B1 GLU 363 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 1ao0B1 GLU 363 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1ao0B1 GLU 363 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1ao0B1 ALA 364 H -0.02 0.30 -0.50 -0.55 8.40 7.64 1ao0B1 ALA 364 HA -0.01 0.08 0.78 -0.75 4.34 4.44 1ao0B1 ALA 364 HB3 -0.02 -0.04 -0.03 -0.04 1.41 1.28 1ao0B1 GLY 365 H -0.02 0.61 -0.42 -0.55 8.43 8.06 1ao0B1 GLY 365 HA2 -0.01 0.10 0.27 -0.51 4.01 3.86 1ao0B1 GLY 365 HA3 -0.01 -0.06 0.37 -0.51 4.01 3.80 1ao0B1 ALA 366 H -0.02 0.47 -0.08 -0.55 8.40 8.22 1ao0B1 ALA 366 HA -0.02 0.26 0.75 -0.75 4.34 4.58 1ao0B1 ALA 366 HB3 -0.04 -0.04 -0.08 -0.04 1.41 1.21 1ao0B1 THR 367 H -0.02 0.76 0.23 -0.55 8.28 8.71 1ao0B1 THR 367 HA -0.02 0.12 0.58 -0.75 4.39 4.32 1ao0B1 THR 367 HB -0.00 -0.06 -0.02 -0.04 4.32 4.20 1ao0B1 THR 367 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.12 1ao0B1 GLU 368 H -0.04 0.19 0.26 -0.55 8.60 8.46 1ao0B1 GLU 368 HA -0.12 0.20 0.62 -0.75 4.29 4.24 1ao0B1 GLU 368 HB2 -0.01 -0.15 0.16 -0.04 2.09 2.04 1ao0B1 GLU 368 HB3 -0.33 0.00 0.02 -0.04 1.99 1.64 1ao0B1 GLU 368 HG2 0.00 0.04 0.06 -0.04 2.34 2.41 1ao0B1 GLU 368 HG3 0.00 0.07 -0.38 -0.04 2.34 1.99 1ao0B1 VAL 369 H -0.24 0.23 0.11 -0.55 8.24 7.80 1ao0B1 VAL 369 HA -0.19 0.33 0.69 -0.75 4.13 4.20 1ao0B1 VAL 369 HB -0.12 -0.03 0.12 -0.04 2.12 2.05 1ao0B1 VAL 369 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 1ao0B1 VAL 369 HG23 -0.08 0.05 -0.19 -0.04 0.95 0.69 1ao0B1 HIS 370 H -0.16 0.89 0.26 -0.55 8.41 8.86 1ao0B1 HIS 370 HA -0.04 0.04 1.02 -0.75 4.63 4.88 1ao0B1 HIS 370 HB2 -0.06 -0.01 0.10 -0.04 3.26 3.26 1ao0B1 HIS 370 HB3 -0.05 0.07 -0.08 -0.04 3.20 3.10 1ao0B1 HIS 370 HD2 -0.01 -0.02 -0.33 -0.04 6.97 6.57 1ao0B1 HIS 370 HE1 -0.00 0.05 -0.11 -0.04 7.75 7.63 1ao0B1 VAL 371 H -0.03 0.51 0.25 -0.55 8.24 8.41 1ao0B1 VAL 371 HA -0.09 0.30 0.74 -0.75 4.13 4.33 1ao0B1 VAL 371 HB -0.09 -0.02 0.21 -0.04 2.12 2.18 1ao0B1 VAL 371 HG13 -0.13 -0.02 -0.14 -0.04 0.97 0.63 1ao0B1 VAL 371 HG23 -0.07 -0.00 -0.07 -0.04 0.95 0.77 1ao0B1 LYS 372 H -0.14 0.63 0.27 -0.55 8.42 8.62 1ao0B1 LYS 372 HA -0.14 0.16 0.88 -0.75 4.32 4.46 1ao0B1 LYS 372 HB2 -0.29 -0.06 -0.01 -0.04 1.87 1.47 1ao0B1 LYS 372 HB3 -0.09 0.05 -0.07 -0.04 1.79 1.64 1ao0B1 LYS 372 HG2 -0.08 0.05 -0.70 -0.04 1.46 0.70 1ao0B1 LYS 372 HG3 -0.22 0.02 -0.34 -0.04 1.46 0.88 1ao0B1 LYS 372 HD2 0.04 -0.03 -0.19 -0.04 1.69 1.47 1ao0B1 LYS 372 HD3 0.06 0.00 -0.14 -0.04 1.68 1.57 1ao0B1 LYS 372 HE2 0.01 -0.14 -0.20 -0.04 2.99 2.62 1ao0B1 LYS 372 HE3 0.08 0.66 -0.06 -0.04 2.99 3.63 1ao0B1 ILE 373 H -0.26 0.87 0.32 -0.55 8.25 8.62 1ao0B1 ILE 373 HA -0.11 0.29 0.91 -0.75 4.18 4.52 1ao0B1 ILE 373 HB -0.46 0.02 0.20 -0.04 1.89 1.62 1ao0B1 ILE 373 HG12 -0.54 0.04 -0.17 -0.04 1.49 0.78 1ao0B1 ILE 373 HG13 -0.84 -0.08 -0.16 -0.04 1.21 0.09 1ao0B1 ILE 373 HG23 0.05 -0.05 -0.33 -0.04 0.93 0.55 1ao0B1 ILE 373 HD13 -0.16 -0.01 -0.30 -0.04 0.88 0.37 1ao0B1 SER 374 H -0.00 0.50 0.17 -0.55 8.46 8.58 1ao0B1 SER 374 HA 0.02 0.08 0.38 -0.75 4.49 4.22 1ao0B1 SER 374 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 1ao0B1 SER 374 HB3 0.02 -0.04 -0.04 -0.04 3.93 3.83 1ao0B1 SER 375 H 0.09 0.38 -0.42 -0.55 8.46 7.97 1ao0B1 SER 375 HA -0.06 0.06 0.48 -0.75 4.49 4.22 1ao0B1 SER 375 HB2 0.21 -0.07 0.16 -0.04 3.95 4.20 1ao0B1 SER 375 HB3 0.15 0.20 -0.06 -0.04 3.93 4.18 1ao0B1 PRO 376 HA -0.06 0.25 0.70 -0.51 4.44 4.82 1ao0B1 PRO 376 HB2 -0.47 0.04 0.02 -0.04 2.28 1.83 1ao0B1 PRO 376 HB3 -0.21 -0.02 0.13 -0.04 2.02 1.87 1ao0B1 PRO 376 HG2 -0.78 -0.04 -0.04 -0.04 2.03 1.13 1ao0B1 PRO 376 HG3 -0.30 0.03 -0.39 -0.04 2.03 1.32 1ao0B1 PRO 376 HD2 -1.51 0.04 0.16 -0.04 3.68 2.32 1ao0B1 PRO 376 HD3 -0.40 0.12 0.03 -0.04 3.65 3.37 1ao0B1 PRO 377 HA -0.47 -0.02 0.42 -0.51 4.44 3.86 1ao0B1 PRO 377 HB2 -0.28 0.09 -0.03 -0.04 2.28 2.01 1ao0B1 PRO 377 HB3 -0.58 -0.02 0.06 -0.04 2.02 1.44 1ao0B1 PRO 377 HG2 -0.45 0.04 0.10 -0.04 2.03 1.68 1ao0B1 PRO 377 HG3 -1.77 -0.01 0.08 -0.04 2.03 0.28 1ao0B1 PRO 377 HD2 -0.25 0.09 0.24 -0.04 3.68 3.72 1ao0B1 PRO 377 HD3 -0.43 0.17 0.21 -0.04 3.65 3.55 1ao0B1 ILE 378 H -0.01 0.09 0.14 -0.55 8.25 7.92 1ao0B1 ILE 378 HA 0.02 0.24 0.91 -0.75 4.18 4.59 1ao0B1 ILE 378 HB 0.00 0.07 0.29 -0.04 1.89 2.20 1ao0B1 ILE 378 HG12 -0.12 -0.04 -0.13 -0.04 1.49 1.16 1ao0B1 ILE 378 HG13 0.26 0.10 -0.15 -0.04 1.21 1.38 1ao0B1 ILE 378 HG23 -0.12 -0.02 -0.06 -0.04 0.93 0.69 1ao0B1 ILE 378 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 1ao0B1 ALA 379 H -0.13 0.60 0.29 -0.55 8.40 8.62 1ao0B1 ALA 379 HA -0.18 -0.02 0.63 -0.75 4.34 4.02 1ao0B1 ALA 379 HB3 -0.29 0.05 -0.13 -0.04 1.41 0.99 1ao0B1 HIS 380 H -0.18 0.46 0.22 -0.55 8.41 8.37 1ao0B1 HIS 380 HA 0.02 0.21 0.86 -0.75 4.63 4.97 1ao0B1 HIS 380 HB2 -0.13 -0.05 0.02 -0.04 3.26 3.07 1ao0B1 HIS 380 HB3 0.08 0.00 0.02 -0.04 3.20 3.26 1ao0B1 HIS 380 HD2 0.09 -0.01 0.02 -0.04 6.97 7.03 1ao0B1 HIS 380 HE1 0.01 0.07 -0.25 -0.04 7.75 7.54 1ao0B1 PRO 381 HA -0.14 0.04 0.57 -0.51 4.44 4.39 1ao0B1 PRO 381 HB2 -0.40 -0.02 -0.11 -0.04 2.28 1.71 1ao0B1 PRO 381 HB3 -0.38 0.04 0.08 -0.04 2.02 1.73 1ao0B1 PRO 381 HG2 0.10 0.05 0.06 -0.04 2.03 2.20 1ao0B1 PRO 381 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1ao0B1 PRO 381 HD2 0.30 0.11 0.19 -0.04 3.68 4.24 1ao0B1 PRO 381 HD3 0.09 0.23 0.16 -0.04 3.65 4.09 1ao0B1 CYS 382 H -0.26 0.16 0.21 -0.55 8.50 8.06 1ao0B1 CYS 382 HA -0.07 0.13 0.86 -0.75 4.58 4.75 1ao0B1 CYS 382 HB2 -0.12 0.12 -0.05 -0.04 2.97 2.88 1ao0B1 CYS 382 HB3 -0.17 0.04 -0.15 -0.04 2.97 2.65 1ao0B1 PHE 383 H -0.29 0.12 0.13 -0.55 8.34 7.74 1ao0B1 PHE 383 HA -0.20 0.23 0.86 -0.75 4.62 4.76 1ao0B1 PHE 383 HB2 -0.79 -0.01 -0.00 -0.04 3.15 2.31 1ao0B1 PHE 383 HB3 -0.47 0.01 0.13 -0.04 3.06 2.68 1ao0B1 PHE 383 HD2 -0.26 0.01 -0.10 -0.04 7.28 6.89 1ao0B1 PHE 383 HE2 -0.19 0.01 -0.19 -0.04 7.38 6.97 1ao0B1 PHE 383 HZ -0.09 0.04 -0.09 -0.04 7.32 7.14 1ao0B1 TYR 384 H -0.06 0.08 -0.02 -0.55 8.29 7.75 1ao0B1 TYR 384 HA 0.05 0.26 0.74 -0.75 4.56 4.86 1ao0B1 TYR 384 HB2 -0.03 0.02 0.10 -0.04 3.06 3.11 1ao0B1 TYR 384 HB3 -0.01 -0.02 0.18 -0.04 2.98 3.09 1ao0B1 TYR 384 HD2 0.06 -0.04 0.01 -0.04 7.15 7.14 1ao0B1 TYR 384 HE2 0.15 0.02 -0.04 -0.04 6.85 6.95 1ao0B1 GLY 385 H -0.05 0.22 -0.27 -0.55 8.43 7.78 1ao0B1 GLY 385 HA2 -0.10 0.22 0.21 -0.51 4.01 3.84 1ao0B1 GLY 385 HA3 -0.17 0.11 0.46 -0.51 4.01 3.91 1ao0B1 ILE 386 H -0.12 0.29 0.13 -0.55 8.25 7.99 1ao0B1 ILE 386 HA -0.06 0.00 0.48 -0.75 4.18 3.84 1ao0B1 ILE 386 HB -0.07 0.09 -0.04 -0.04 1.89 1.82 1ao0B1 ILE 386 HG12 -0.00 -0.11 -0.03 -0.04 1.49 1.31 1ao0B1 ILE 386 HG13 -0.02 0.01 0.12 -0.04 1.21 1.27 1ao0B1 ILE 386 HG23 0.12 -0.00 -0.16 -0.04 0.93 0.85 1ao0B1 ILE 386 HD13 0.06 0.04 0.01 -0.04 0.88 0.95 1ao0B1 ASP 387 H -0.46 0.06 -0.08 -0.55 8.40 7.37 1ao0B1 ASP 387 HA -2.30 0.11 0.40 -0.75 4.63 2.09 1ao0B1 ASP 387 HB2 -0.95 0.04 0.08 -0.04 2.71 1.84 1ao0B1 ASP 387 HB3 -0.60 0.19 0.19 -0.04 2.70 2.44 1ao0B1 THR 388 H -0.41 -0.09 -0.32 -0.55 8.28 6.91 1ao0B1 THR 388 HA -0.19 0.13 0.10 -0.75 4.39 3.67 1ao0B1 THR 388 HB -0.15 -0.06 -0.03 -0.04 4.32 4.04 1ao0B1 THR 388 HG23 -0.43 0.01 -0.06 -0.04 1.22 0.69 1ao0B1 SER 389 H -0.18 0.28 -0.25 -0.55 8.46 7.77 1ao0B1 SER 389 HA -0.14 -0.02 0.62 -0.75 4.49 4.20 1ao0B1 SER 389 HB2 -0.17 0.04 0.06 -0.04 3.95 3.84 1ao0B1 SER 389 HB3 -0.08 0.10 0.17 -0.04 3.93 4.07 1ao0B1 THR 390 H -0.08 0.24 0.24 -0.55 8.28 8.13 1ao0B1 THR 390 HA -0.04 0.10 0.37 -0.75 4.39 4.07 1ao0B1 THR 390 HB -0.09 0.22 -0.05 -0.04 4.32 4.36 1ao0B1 THR 390 HG23 -0.14 0.03 -0.11 -0.04 1.22 0.96 1ao0B1 HIS 391 H -0.54 0.16 0.11 -0.55 8.41 7.60 1ao0B1 HIS 391 HA -0.25 0.15 0.71 -0.75 4.63 4.48 1ao0B1 HIS 391 HB2 -0.32 0.05 0.03 -0.04 3.26 2.98 1ao0B1 HIS 391 HB3 -1.38 -0.02 0.03 -0.04 3.20 1.79 1ao0B1 HIS 391 HD2 -0.09 0.02 -0.15 -0.04 6.97 6.70 1ao0B1 HIS 391 HE1 -0.02 0.07 0.04 -0.04 7.75 7.79 1ao0B1 GLU 392 H -0.64 -0.05 -0.08 -0.55 8.60 7.29 1ao0B1 GLU 392 HA -0.17 0.10 0.67 -0.75 4.29 4.13 1ao0B1 GLU 392 HB2 -0.20 -0.01 -0.04 -0.04 2.09 1.79 1ao0B1 GLU 392 HB3 -0.14 0.03 0.07 -0.04 1.99 1.91 1ao0B1 GLU 392 HG2 -0.87 -0.12 0.06 -0.04 2.34 1.38 1ao0B1 GLU 392 HG3 -0.26 0.00 0.05 -0.04 2.34 2.09 1ao0B1 GLU 393 H -0.06 0.08 0.10 -0.55 8.60 8.18 1ao0B1 GLU 393 HA -0.04 0.13 0.48 -0.75 4.29 4.10 1ao0B1 GLU 393 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 1ao0B1 GLU 393 HB3 -0.00 0.08 0.01 -0.04 1.99 2.03 1ao0B1 GLU 393 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1ao0B1 GLU 393 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1ao0B1 LEU 394 H -0.03 0.19 0.08 -0.55 8.37 8.06 1ao0B1 LEU 394 HA -0.05 0.14 0.67 -0.75 4.35 4.36 1ao0B1 LEU 394 HB2 -0.06 0.00 0.05 -0.04 1.64 1.60 1ao0B1 LEU 394 HB3 -0.06 0.19 0.03 -0.04 1.64 1.76 1ao0B1 LEU 394 HG -0.06 0.01 -0.09 -0.04 1.64 1.45 1ao0B1 LEU 394 HD13 -0.09 0.02 -0.41 -0.04 0.93 0.41 1ao0B1 LEU 394 HD23 -0.08 -0.00 -0.28 -0.04 0.89 0.49 1ao0B1 ILE 395 H -0.04 0.51 0.24 -0.55 8.25 8.41 1ao0B1 ILE 395 HA -0.03 0.10 0.29 -0.75 4.18 3.78 1ao0B1 ILE 395 HB -0.12 0.22 0.03 -0.04 1.89 1.97 1ao0B1 ILE 395 HG12 -0.14 -0.06 -0.10 -0.04 1.49 1.15 1ao0B1 ILE 395 HG13 -0.29 -0.04 -0.08 -0.04 1.21 0.76 1ao0B1 ILE 395 HG23 -0.01 0.11 -0.07 -0.04 0.93 0.92 1ao0B1 ILE 395 HD13 -0.56 0.02 -0.03 -0.04 0.88 0.27 1ao0B1 ALA 396 H -0.02 0.20 -0.04 -0.55 8.40 8.00 1ao0B1 ALA 396 HA 0.00 0.12 0.06 -0.75 4.34 3.77 1ao0B1 ALA 396 HB3 -0.10 0.12 -0.09 -0.04 1.41 1.30 1ao0B1 SER 397 H -0.02 0.13 -0.82 -0.55 8.46 7.21 1ao0B1 SER 397 HA -0.10 0.10 0.39 -0.75 4.49 4.12 1ao0B1 SER 397 HB2 -0.10 0.16 0.11 -0.04 3.95 4.08 1ao0B1 SER 397 HB3 -0.03 0.14 0.06 -0.04 3.93 4.06 1ao0B1 SER 398 H 0.11 0.45 -0.07 -0.55 8.46 8.40 1ao0B1 SER 398 HA -0.03 0.18 0.89 -0.75 4.49 4.78 1ao0B1 SER 398 HB2 -0.10 -0.06 0.09 -0.04 3.95 3.85 1ao0B1 SER 398 HB3 0.01 0.01 -0.06 -0.04 3.93 3.84 1ao0B1 HIS 399 H 0.14 0.32 0.06 -0.55 8.41 8.40 1ao0B1 HIS 399 HA -0.00 0.12 0.89 -0.75 4.63 4.88 1ao0B1 HIS 399 HB2 0.01 -0.02 -0.11 -0.04 3.26 3.10 1ao0B1 HIS 399 HB3 0.02 -0.08 -0.12 -0.04 3.20 2.97 1ao0B1 HIS 399 HD2 0.01 0.01 -0.12 -0.04 6.97 6.82 1ao0B1 HIS 399 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.62 1ao0B1 SER 400 H 0.01 0.13 0.12 -0.55 8.46 8.18 1ao0B1 SER 400 HA 0.01 0.22 0.56 -0.75 4.49 4.53 1ao0B1 SER 400 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 1ao0B1 SER 400 HB3 0.00 0.15 0.11 -0.04 3.93 4.15 1ao0B1 VAL 401 H 0.03 0.24 0.17 -0.55 8.24 8.13 1ao0B1 VAL 401 HA 0.19 0.07 0.33 -0.75 4.13 3.96 1ao0B1 VAL 401 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 1ao0B1 VAL 401 HG13 0.23 0.02 -0.18 -0.04 0.97 1.00 1ao0B1 VAL 401 HG23 0.06 0.02 0.10 -0.04 0.95 1.09 1ao0B1 GLU 402 H 0.06 0.11 -0.16 -0.55 8.60 8.06 1ao0B1 GLU 402 HA 0.06 0.12 0.47 -0.75 4.29 4.18 1ao0B1 GLU 402 HB2 0.04 0.06 0.09 -0.04 2.09 2.24 1ao0B1 GLU 402 HB3 0.04 -0.05 0.06 -0.04 1.99 2.00 1ao0B1 GLU 402 HG2 0.03 0.03 -0.01 -0.04 2.34 2.34 1ao0B1 GLU 402 HG3 0.03 0.01 -0.24 -0.04 2.34 2.10 1ao0B1 GLU 403 H 0.07 0.14 -0.57 -0.55 8.60 7.70 1ao0B1 GLU 403 HA 0.07 0.14 0.55 -0.75 4.29 4.30 1ao0B1 GLU 403 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 1ao0B1 GLU 403 HB3 0.09 -0.06 0.20 -0.04 1.99 2.17 1ao0B1 GLU 403 HG2 -0.06 0.04 0.10 -0.04 2.34 2.38 1ao0B1 GLU 403 HG3 0.46 0.02 -0.12 -0.04 2.34 2.65 1ao0B1 ILE 404 H 0.12 0.53 -0.14 -0.55 8.25 8.21 1ao0B1 ILE 404 HA 0.02 0.02 0.32 -0.75 4.18 3.79 1ao0B1 ILE 404 HB 0.17 0.12 0.10 -0.04 1.89 2.24 1ao0B1 ILE 404 HG12 0.04 -0.07 -0.16 -0.04 1.49 1.26 1ao0B1 ILE 404 HG13 0.15 0.07 -0.22 -0.04 1.21 1.17 1ao0B1 ILE 404 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.78 1ao0B1 ILE 404 HD13 0.14 -0.02 -0.20 -0.04 0.88 0.76 1ao0B1 ARG 405 H 0.07 0.53 -0.02 -0.55 8.46 8.49 1ao0B1 ARG 405 HA 0.01 -0.07 0.36 -0.75 4.34 3.88 1ao0B1 ARG 405 HB2 0.05 0.05 0.08 -0.04 1.90 2.03 1ao0B1 ARG 405 HB3 0.03 0.14 -0.05 -0.04 1.80 1.88 1ao0B1 ARG 405 HG2 0.00 -0.08 -0.31 -0.04 1.67 1.24 1ao0B1 ARG 405 HG3 0.02 -0.15 -0.22 -0.04 1.67 1.29 1ao0B1 ARG 405 HD2 0.02 0.32 -0.68 -0.04 3.22 2.83 1ao0B1 ARG 405 HD3 0.03 -0.03 -0.30 -0.04 3.22 2.88 1ao0B1 GLN 406 H 0.04 0.32 -0.45 -0.55 8.47 7.84 1ao0B1 GLN 406 HA 0.02 0.08 0.26 -0.75 4.36 3.96 1ao0B1 GLN 406 HB2 0.05 0.13 0.14 -0.04 2.15 2.42 1ao0B1 GLN 406 HB3 0.03 -0.04 0.04 -0.04 2.02 2.00 1ao0B1 GLN 406 HG2 0.02 -0.00 0.01 -0.04 2.40 2.39 1ao0B1 GLN 406 HG3 0.03 0.24 0.11 -0.04 2.39 2.74 1ao0B1 GLN 406 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1ao0B1 GLN 406 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1ao0B1 GLU 407 H 0.03 0.33 -0.15 -0.55 8.60 8.26 1ao0B1 GLU 407 HA 0.00 0.05 0.42 -0.75 4.29 4.01 1ao0B1 GLU 407 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1ao0B1 GLU 407 HB3 -0.04 0.01 0.20 -0.04 1.99 2.12 1ao0B1 GLU 407 HG2 -0.14 -0.08 -0.04 -0.04 2.34 2.04 1ao0B1 GLU 407 HG3 -0.06 -0.00 -0.30 -0.04 2.34 1.95 1ao0B1 ILE 408 H -0.01 0.61 0.02 -0.55 8.25 8.32 1ao0B1 ILE 408 HA -0.03 0.01 0.57 -0.75 4.18 3.99 1ao0B1 ILE 408 HB -0.03 -0.01 -0.25 -0.04 1.89 1.56 1ao0B1 ILE 408 HG12 -0.01 0.15 -0.14 -0.04 1.49 1.44 1ao0B1 ILE 408 HG13 -0.02 -0.08 -0.08 -0.04 1.21 0.98 1ao0B1 ILE 408 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.79 1ao0B1 ILE 408 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 1ao0B1 GLY 409 H -0.01 0.42 -0.38 -0.55 8.43 7.92 1ao0B1 GLY 409 HA2 -0.01 0.08 0.27 -0.51 4.01 3.84 1ao0B1 GLY 409 HA3 -0.02 0.04 0.49 -0.51 4.01 4.01 1ao0B1 ALA 410 H -0.02 0.05 -0.10 -0.55 8.40 7.78 1ao0B1 ALA 410 HA -0.06 0.05 0.37 -0.75 4.34 3.94 1ao0B1 ALA 410 HB3 -0.04 -0.04 0.02 -0.04 1.41 1.31 1ao0B1 ASP 411 H -0.13 0.78 0.43 -0.55 8.40 8.94 1ao0B1 ASP 411 HA -0.01 0.13 0.76 -0.75 4.63 4.75 1ao0B1 ASP 411 HB2 -0.40 0.04 0.10 -0.04 2.71 2.41 1ao0B1 ASP 411 HB3 0.09 -0.03 -0.01 -0.04 2.70 2.71 1ao0B1 THR 412 H 0.09 0.20 0.28 -0.55 8.28 8.31 1ao0B1 THR 412 HA 0.06 0.19 0.66 -0.75 4.39 4.55 1ao0B1 THR 412 HB 0.06 0.05 0.04 -0.04 4.32 4.43 1ao0B1 THR 412 HG23 0.15 0.01 -0.20 -0.04 1.22 1.13 1ao0B1 LEU 413 H 0.03 0.23 0.12 -0.55 8.37 8.20 1ao0B1 LEU 413 HA -0.07 0.42 0.74 -0.75 4.35 4.68 1ao0B1 LEU 413 HB2 -0.03 -0.00 -0.04 -0.04 1.64 1.53 1ao0B1 LEU 413 HB3 0.02 -0.03 0.06 -0.04 1.64 1.66 1ao0B1 LEU 413 HG -0.13 -0.02 -0.25 -0.04 1.64 1.19 1ao0B1 LEU 413 HD13 -0.35 0.00 -0.10 -0.04 0.93 0.45 1ao0B1 LEU 413 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 1ao0B1 SER 414 H -0.17 0.43 0.18 -0.55 8.46 8.35 1ao0B1 SER 414 HA 0.03 0.10 0.83 -0.75 4.49 4.69 1ao0B1 SER 414 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 1ao0B1 SER 414 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 1ao0B1 PHE 415 H 0.26 0.11 0.11 -0.55 8.34 8.26 1ao0B1 PHE 415 HA -0.01 0.20 1.00 -0.75 4.62 5.06 1ao0B1 PHE 415 HB2 -0.01 -0.10 0.13 -0.04 3.15 3.13 1ao0B1 PHE 415 HB3 -0.03 0.26 0.27 -0.04 3.06 3.52 1ao0B1 PHE 415 HD2 0.01 0.20 -0.13 -0.04 7.28 7.31 1ao0B1 PHE 415 HE2 0.01 -0.07 -0.08 -0.04 7.38 7.20 1ao0B1 PHE 415 HZ 0.00 -0.07 -0.08 -0.04 7.32 7.14 1ao0B1 LEU 416 H 0.11 0.46 0.18 -0.55 8.37 8.57 1ao0B1 LEU 416 HA 0.03 0.04 0.57 -0.75 4.35 4.24 1ao0B1 LEU 416 HB2 0.02 0.09 0.04 -0.04 1.64 1.74 1ao0B1 LEU 416 HB3 -0.03 -0.09 -0.30 -0.04 1.64 1.18 1ao0B1 LEU 416 HG -0.04 -0.04 -0.16 -0.04 1.64 1.36 1ao0B1 LEU 416 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.76 1ao0B1 LEU 416 HD23 -0.02 0.03 -0.18 -0.04 0.89 0.68 1ao0B1 SER 417 H -0.00 0.13 0.09 -0.55 8.46 8.13 1ao0B1 SER 417 HA -0.03 0.19 0.71 -0.75 4.49 4.60 1ao0B1 SER 417 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.98 1ao0B1 SER 417 HB3 -0.01 0.19 0.11 -0.04 3.93 4.18 1ao0B1 VAL 418 H -0.06 0.20 0.15 -0.55 8.24 7.98 1ao0B1 VAL 418 HA -0.16 0.13 0.12 -0.75 4.13 3.47 1ao0B1 VAL 418 HB -0.04 0.01 0.14 -0.04 2.12 2.19 1ao0B1 VAL 418 HG13 -0.05 0.02 -0.01 -0.04 0.97 0.89 1ao0B1 VAL 418 HG23 -0.09 0.02 0.08 -0.04 0.95 0.92 1ao0B1 GLU 419 H -0.04 0.08 -0.08 -0.55 8.60 8.02 1ao0B1 GLU 419 HA -0.03 0.13 0.35 -0.75 4.29 3.99 1ao0B1 GLU 419 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 1ao0B1 GLU 419 HB3 -0.02 0.09 0.02 -0.04 1.99 2.03 1ao0B1 GLU 419 HG2 -0.02 0.07 0.03 -0.04 2.34 2.38 1ao0B1 GLU 419 HG3 -0.02 0.06 0.03 -0.04 2.34 2.38 1ao0B1 GLY 420 H -0.04 0.00 -0.42 -0.55 8.43 7.43 1ao0B1 GLY 420 HA2 -0.03 0.10 0.19 -0.51 4.01 3.75 1ao0B1 GLY 420 HA3 -0.03 0.05 0.22 -0.51 4.01 3.74 1ao0B1 LEU 421 H -0.07 0.52 -0.25 -0.55 8.37 8.02 1ao0B1 LEU 421 HA -0.06 0.05 0.23 -0.75 4.35 3.81 1ao0B1 LEU 421 HB2 -0.15 -0.00 -0.03 -0.04 1.64 1.41 1ao0B1 LEU 421 HB3 -0.14 0.08 0.12 -0.04 1.64 1.66 1ao0B1 LEU 421 HG -0.08 0.02 -0.18 -0.04 1.64 1.36 1ao0B1 LEU 421 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 1ao0B1 LEU 421 HD23 -0.29 -0.03 0.01 -0.04 0.89 0.54 1ao0B1 LEU 422 H -0.06 0.51 -0.24 -0.55 8.37 8.03 1ao0B1 LEU 422 HA -0.06 -0.02 0.12 -0.75 4.35 3.63 1ao0B1 LEU 422 HB2 -0.03 0.06 0.19 -0.04 1.64 1.82 1ao0B1 LEU 422 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 1ao0B1 LEU 422 HG -0.04 0.04 0.05 -0.04 1.64 1.64 1ao0B1 LEU 422 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.79 1ao0B1 LEU 422 HD23 -0.02 -0.03 -0.13 -0.04 0.89 0.68 1ao0B1 LYS 423 H -0.04 0.71 -0.12 -0.55 8.42 8.41 1ao0B1 LYS 423 HA -0.04 0.04 0.12 -0.75 4.32 3.70 1ao0B1 LYS 423 HB2 -0.03 0.04 0.04 -0.04 1.87 1.87 1ao0B1 LYS 423 HB3 -0.04 0.03 0.06 -0.04 1.79 1.81 1ao0B1 LYS 423 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.29 1ao0B1 LYS 423 HG3 -0.03 -0.01 -0.00 -0.04 1.46 1.38 1ao0B1 LYS 423 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1ao0B1 LYS 423 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 1ao0B1 LYS 423 HE2 -0.03 0.03 -0.11 -0.04 2.99 2.84 1ao0B1 LYS 423 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.86 1ao0B1 GLY 424 H -0.05 0.72 -0.15 -0.55 8.43 8.39 1ao0B1 GLY 424 HA2 -0.05 -0.00 0.20 -0.51 4.01 3.64 1ao0B1 GLY 424 HA3 -0.05 -0.00 0.17 -0.51 4.01 3.62 1ao0B1 ILE 425 H -0.10 0.59 -0.07 -0.55 8.25 8.12 1ao0B1 ILE 425 HA -0.18 -0.02 0.38 -0.75 4.18 3.60 1ao0B1 ILE 425 HB -0.23 0.06 0.13 -0.04 1.89 1.80 1ao0B1 ILE 425 HG12 -0.21 -0.05 -0.04 -0.04 1.49 1.15 1ao0B1 ILE 425 HG13 -0.13 0.24 0.08 -0.04 1.21 1.36 1ao0B1 ILE 425 HG23 -0.82 -0.03 -0.01 -0.04 0.93 0.03 1ao0B1 ILE 425 HD13 -0.23 -0.04 -0.03 -0.04 0.88 0.54 1ao0B1 GLY 426 H -0.08 0.33 -0.53 -0.55 8.43 7.60 1ao0B1 GLY 426 HA2 -0.04 0.13 0.26 -0.51 4.01 3.85 1ao0B1 GLY 426 HA3 -0.05 0.04 0.64 -0.51 4.01 4.13 1ao0B1 ARG 427 H -0.08 0.08 -0.21 -0.55 8.46 7.70 1ao0B1 ARG 427 HA 0.06 0.02 -0.00 -0.75 4.34 3.66 1ao0B1 ARG 427 HB2 -0.08 -0.03 0.02 -0.04 1.90 1.77 1ao0B1 ARG 427 HB3 0.03 -0.10 -0.00 -0.04 1.80 1.68 1ao0B1 ARG 427 HG2 0.26 0.13 0.01 -0.04 1.67 2.02 1ao0B1 ARG 427 HG3 0.20 -0.02 -0.04 -0.04 1.67 1.78 1ao0B1 ARG 427 HD2 -0.05 -0.04 -0.06 -0.04 3.22 3.03 1ao0B1 ARG 427 HD3 -0.05 -0.09 -0.11 -0.04 3.22 2.93 1ao0B1 LYS 428 H 0.07 0.35 -0.13 -0.55 8.42 8.15 1ao0B1 LYS 428 HA 0.03 0.07 0.14 -0.75 4.32 3.81 1ao0B1 LYS 428 HB2 -0.03 0.08 0.16 -0.04 1.87 2.04 1ao0B1 LYS 428 HB3 -0.05 -0.09 0.15 -0.04 1.79 1.75 1ao0B1 LYS 428 HG2 -0.02 -0.09 0.06 -0.04 1.46 1.37 1ao0B1 LYS 428 HG3 -0.01 0.22 0.15 -0.04 1.46 1.78 1ao0B1 LYS 428 HD2 -0.03 0.00 0.02 -0.04 1.69 1.65 1ao0B1 LYS 428 HD3 -0.03 -0.08 0.01 -0.04 1.68 1.54 1ao0B1 LYS 428 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ao0B1 LYS 428 HE3 -0.02 0.13 -0.03 -0.04 2.99 3.03 1ao0B1 TYR 429 H 0.20 0.16 0.04 -0.55 8.29 8.14 1ao0B1 TYR 429 HA 0.00 0.13 -0.09 -0.75 4.56 3.85 1ao0B1 TYR 429 HB2 0.00 -0.12 -0.37 -0.04 3.06 2.53 1ao0B1 TYR 429 HB3 0.00 -0.03 -0.13 -0.04 2.98 2.79 1ao0B1 TYR 429 HD2 0.01 -0.07 -0.05 -0.04 7.15 6.99 1ao0B1 TYR 429 HE2 0.03 -0.01 0.04 -0.04 6.85 6.86 1ao0B1 ASP 430 H 0.02 0.19 -0.02 -0.55 8.40 8.05 1ao0B1 ASP 430 HA 0.02 0.10 0.32 -0.75 4.63 4.31 1ao0B1 ASP 430 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 1ao0B1 ASP 430 HB3 0.02 0.01 0.20 -0.04 2.70 2.89 1ao0B1 ASP 431 H 0.06 0.94 0.40 -0.55 8.40 9.25 1ao0B1 ASP 431 HA 0.02 0.13 0.24 -0.75 4.63 4.27 1ao0B1 ASP 431 HB2 0.02 -0.04 0.14 -0.04 2.71 2.79 1ao0B1 ASP 431 HB3 0.03 0.24 0.10 -0.04 2.70 3.03 1ao0B1 SER 432 H 0.01 0.20 0.11 -0.55 8.46 8.24 1ao0B1 SER 432 HA 0.01 0.11 0.29 -0.75 4.49 4.14 1ao0B1 SER 432 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 1ao0B1 SER 432 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 1ao0B1 ASN 433 H 0.02 -0.08 -0.73 -0.55 8.53 7.19 1ao0B1 ASN 433 HA 0.01 0.19 0.42 -0.75 4.76 4.62 1ao0B1 ASN 433 HB2 0.01 0.03 0.20 -0.04 2.88 3.07 1ao0B1 ASN 433 HB3 0.01 0.07 0.04 -0.04 2.79 2.86 1ao0B1 ASN 433 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.93 1ao0B1 ASN 433 HD22 0.00 0.01 -0.11 -0.04 7.74 7.61 1ao0B1 CYS 434 H 0.04 0.43 0.11 -0.55 8.50 8.53 1ao0B1 CYS 434 HA 0.13 0.04 0.33 -0.75 4.58 4.33 1ao0B1 CYS 434 HB2 0.01 0.12 -0.50 -0.04 2.97 2.56 1ao0B1 CYS 434 HB3 0.09 -0.06 -0.04 -0.04 2.97 2.91 1ao0B1 GLY 435 H -0.00 -0.01 -0.29 -0.55 8.43 7.58 1ao0B1 GLY 435 HA2 -0.10 0.41 0.22 -0.51 4.01 4.02 1ao0B1 GLY 435 HA3 -0.36 0.01 0.58 -0.51 4.01 3.73 1ao0B1 GLN 436 H -0.03 0.44 0.02 -0.55 8.47 8.35 1ao0B1 GLN 436 HA -0.02 0.18 0.92 -0.75 4.36 4.69 1ao0B1 GLN 436 HB2 0.01 0.07 -0.00 -0.04 2.15 2.19 1ao0B1 GLN 436 HB3 0.06 0.02 -0.03 -0.04 2.02 2.03 1ao0B1 GLN 436 HG2 0.09 0.00 -0.11 -0.04 2.40 2.34 1ao0B1 GLN 436 HG3 -0.02 0.06 -0.44 -0.04 2.39 1.95 1ao0B1 GLN 436 HE21 -0.02 -0.02 -0.12 -0.04 6.97 6.77 1ao0B1 GLN 436 HE22 0.07 -0.01 -0.06 -0.04 7.69 7.64 1ao0B1 CYS 437 H -0.02 0.80 -0.10 -0.55 8.50 8.63 1ao0B1 CYS 437 HA -0.04 0.13 0.79 -0.75 4.58 4.71 1ao0B1 CYS 437 HB2 -0.13 0.25 0.06 -0.04 2.97 3.12 1ao0B1 CYS 437 HB3 -0.07 -0.04 0.03 -0.04 2.97 2.85 1ao0B1 LEU 438 H -0.01 0.28 0.14 -0.55 8.37 8.23 1ao0B1 LEU 438 HA 0.23 0.17 0.85 -0.75 4.35 4.84 1ao0B1 LEU 438 HB2 0.09 0.02 0.08 -0.04 1.64 1.80 1ao0B1 LEU 438 HB3 0.33 -0.02 0.19 -0.04 1.64 2.10 1ao0B1 LEU 438 HG 0.05 0.13 -0.24 -0.04 1.64 1.54 1ao0B1 LEU 438 HD13 0.03 0.00 0.01 -0.04 0.93 0.94 1ao0B1 LEU 438 HD23 0.11 0.09 -0.26 -0.04 0.89 0.79 1ao0B1 ALA 439 H -0.11 0.14 -0.00 -0.55 8.40 7.89 1ao0B1 ALA 439 HA -0.31 0.08 0.08 -0.75 4.34 3.44 1ao0B1 ALA 439 HB3 -0.55 0.04 0.02 -0.04 1.41 0.88 1ao0B1 CYS 440 H -0.31 0.02 -0.19 -0.55 8.50 7.46 1ao0B1 CYS 440 HA -0.09 0.18 0.20 -0.75 4.58 4.11 1ao0B1 CYS 440 HB2 -0.29 0.07 0.07 -0.04 2.97 2.78 1ao0B1 CYS 440 HB3 -0.21 0.00 -0.10 -0.04 2.97 2.62 1ao0B1 PHE 441 H -0.25 0.08 -0.44 -0.55 8.34 7.18 1ao0B1 PHE 441 HA -0.02 0.27 0.87 -0.75 4.62 4.98 1ao0B1 PHE 441 HB2 -0.01 0.02 0.16 -0.04 3.15 3.29 1ao0B1 PHE 441 HB3 -0.02 0.03 0.06 -0.04 3.06 3.08 1ao0B1 PHE 441 HD2 -0.02 0.21 -0.10 -0.04 7.28 7.32 1ao0B1 PHE 441 HE2 0.03 0.04 -0.01 -0.04 7.38 7.39 1ao0B1 PHE 441 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 1ao0B1 THR 442 H 0.12 0.54 0.16 -0.55 8.28 8.55 1ao0B1 THR 442 HA 0.11 0.15 0.30 -0.75 4.39 4.20 1ao0B1 THR 442 HB 0.01 0.02 0.06 -0.04 4.32 4.37 1ao0B1 THR 442 HG23 0.10 0.04 0.06 -0.04 1.22 1.37 1ao0B1 GLY 443 H -0.20 0.52 0.09 -0.55 8.43 8.30 1ao0B1 GLY 443 HA2 -0.85 0.05 0.29 -0.51 4.01 2.99 1ao0B1 GLY 443 HA3 -0.90 0.18 0.66 -0.51 4.01 3.44 1ao0B1 LYS 444 H -0.17 0.02 -0.36 -0.55 8.42 7.36 1ao0B1 LYS 444 HA 0.00 0.17 0.60 -0.75 4.32 4.33 1ao0B1 LYS 444 HB2 -0.04 0.07 -0.06 -0.04 1.87 1.80 1ao0B1 LYS 444 HB3 -0.04 -0.09 0.09 -0.04 1.79 1.71 1ao0B1 LYS 444 HG2 0.01 0.03 -0.16 -0.04 1.46 1.29 1ao0B1 LYS 444 HG3 0.00 0.04 -0.03 -0.04 1.46 1.43 1ao0B1 LYS 444 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1ao0B1 LYS 444 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 1ao0B1 LYS 444 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1ao0B1 LYS 444 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1ao0B1 TYR 445 H 0.31 0.30 0.14 -0.55 8.29 8.49 1ao0B1 TYR 445 HA 0.08 -0.02 0.65 -0.75 4.56 4.52 1ao0B1 TYR 445 HB2 0.03 0.11 0.10 -0.04 3.06 3.26 1ao0B1 TYR 445 HB3 0.18 -0.08 -0.05 -0.04 2.98 2.99 1ao0B1 TYR 445 HD2 0.14 0.01 0.02 -0.04 7.15 7.29 1ao0B1 TYR 445 HE2 0.09 0.06 -0.04 -0.04 6.85 6.92 1ao0B1 PRO 446 HA 0.03 0.13 0.24 -0.51 4.44 4.32 1ao0B1 PRO 446 HB2 -0.07 0.09 0.03 -0.04 2.28 2.28 1ao0B1 PRO 446 HB3 -0.04 0.04 0.06 -0.04 2.02 2.03 1ao0B1 PRO 446 HG2 -0.19 0.01 -0.14 -0.04 2.03 1.66 1ao0B1 PRO 446 HG3 -0.18 0.02 0.06 -0.04 2.03 1.89 1ao0B1 PRO 446 HD2 0.32 0.05 0.15 -0.04 3.68 4.15 1ao0B1 PRO 446 HD3 0.02 0.06 0.30 -0.04 3.65 3.98 1ao0B1 THR 447 H 0.20 0.14 -0.33 -0.55 8.28 7.75 1ao0B1 THR 447 HA 0.04 0.13 0.11 -0.75 4.39 3.91 1ao0B1 THR 447 HB 0.07 -0.03 0.17 -0.04 4.32 4.49 1ao0B1 THR 447 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 1ao0B1 GLU 448 H -0.07 0.09 0.05 -0.55 8.60 8.13 1ao0B1 GLU 448 HA -0.15 0.17 0.66 -0.75 4.29 4.22 1ao0B1 GLU 448 HB2 -0.18 0.05 0.06 -0.04 2.09 1.98 1ao0B1 GLU 448 HB3 -0.07 0.03 0.05 -0.04 1.99 1.96 1ao0B1 GLU 448 HG2 -0.75 -0.07 -0.04 -0.04 2.34 1.44 1ao0B1 GLU 448 HG3 0.06 0.03 -0.04 -0.04 2.34 2.34 1ao0B1 ILE 449 H -0.33 0.25 0.11 -0.55 8.25 7.73 1ao0B1 ILE 449 HA -0.59 0.09 0.70 -0.75 4.18 3.63 1ao0B1 ILE 449 HB -0.50 0.02 0.17 -0.04 1.89 1.54 1ao0B1 ILE 449 HG12 -0.44 0.06 -0.11 -0.04 1.49 0.96 1ao0B1 ILE 449 HG13 -1.04 -0.00 -0.03 -0.04 1.21 0.10 1ao0B1 ILE 449 HG23 -0.98 0.04 -0.01 -0.04 0.93 -0.06 1ao0B1 ILE 449 HD13 -0.39 0.04 -0.14 -0.04 0.88 0.34 1ao0B1 TYR 450 H -0.54 0.14 -0.02 -0.55 8.29 7.32 1ao0B1 TYR 450 HA -0.10 0.15 0.60 -0.75 4.56 4.46 1ao0B1 TYR 450 HB2 -0.10 -0.03 0.08 -0.04 3.06 2.98 1ao0B1 TYR 450 HB3 -0.07 -0.07 0.17 -0.04 2.98 2.96 1ao0B1 TYR 450 HD2 -0.06 0.08 -0.05 -0.04 7.15 7.08 1ao0B1 TYR 450 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.70 1ao0B1 GLN 451 H 0.07 0.12 0.17 -0.55 8.47 8.28 1ao0B1 GLN 451 HA -0.05 0.25 0.57 -0.75 4.36 4.38 1ao0B1 GLN 451 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 1ao0B1 GLN 451 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.97 1ao0B1 GLN 451 HG2 -0.02 0.03 0.09 -0.04 2.40 2.46 1ao0B1 GLN 451 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 1ao0B1 GLN 451 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 1ao0B1 GLN 451 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1ao0B1 ASP 452 H 0.02 -0.04 -0.04 -0.55 8.40 7.79 1ao0B1 ASP 452 HA -0.02 0.22 0.69 -0.75 4.63 4.77 1ao0B1 ASP 452 HB2 -0.03 0.02 0.02 -0.04 2.71 2.68 1ao0B1 ASP 452 HB3 -0.02 0.03 0.04 -0.04 2.70 2.70 1ao0B1 THR 453 H -0.02 -0.01 -0.50 -0.55 8.28 7.21 1ao0B1 THR 453 HA -0.03 -0.08 0.44 -0.75 4.39 3.96 1ao0B1 THR 453 HB -0.29 0.16 0.04 -0.04 4.32 4.19 1ao0B1 THR 453 HG23 -0.30 -0.01 -0.05 -0.04 1.22 0.81 1ao0B1 VAL 454 H -0.02 0.02 0.16 -0.55 8.24 7.85 1ao0B1 VAL 454 HA 0.00 0.18 0.79 -0.75 4.13 4.35 1ao0B1 VAL 454 HB -0.06 -0.00 0.02 -0.04 2.12 2.03 1ao0B1 VAL 454 HG13 -0.03 0.05 -0.02 -0.04 0.97 0.92 1ao0B1 VAL 454 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.71 1ao0B1 LEU 455 H 0.02 0.15 0.09 -0.55 8.37 8.09 1ao0B1 LEU 455 HA 0.15 0.18 0.59 -0.75 4.35 4.52 1ao0B1 LEU 455 HB2 -0.16 -0.03 0.14 -0.04 1.64 1.55 1ao0B1 LEU 455 HB3 0.03 -0.07 0.03 -0.04 1.64 1.58 1ao0B1 LEU 455 HG 0.20 0.04 0.03 -0.04 1.64 1.87 1ao0B1 LEU 455 HD13 0.13 0.02 0.05 -0.04 0.93 1.09 1ao0B1 LEU 455 HD23 -0.32 0.02 0.08 -0.04 0.89 0.63 1ao0B1 PRO 456 HA 0.01 0.10 0.24 -0.51 4.44 4.27 1ao0B1 PRO 456 HB2 -0.01 0.05 -0.12 -0.04 2.28 2.16 1ao0B1 PRO 456 HB3 -0.01 -0.07 -0.21 -0.04 2.02 1.68 1ao0B1 PRO 456 HG2 -0.08 -0.06 -0.25 -0.04 2.03 1.60 1ao0B1 PRO 456 HG3 0.01 0.12 -0.16 -0.04 2.03 1.96 1ao0B1 PRO 456 HD2 -0.11 0.16 0.22 -0.04 3.68 3.91 1ao0B1 PRO 456 HD3 0.06 0.22 0.27 -0.04 3.65 4.16 1ao0B1 HIS 457 H 0.12 0.08 -0.35 -0.55 8.41 7.72 1ao0B1 HIS 457 HA 0.03 0.10 0.51 -0.75 4.63 4.52 1ao0B1 HIS 457 HB2 0.05 0.01 0.02 -0.04 3.26 3.30 1ao0B1 HIS 457 HB3 0.09 -0.02 -0.04 -0.04 3.20 3.19 1ao0B1 HIS 457 HD2 -0.00 0.02 -0.27 -0.04 6.97 6.68 1ao0B1 HIS 457 HE1 0.05 0.07 -0.01 -0.04 7.75 7.82 1ao0B1 VAL 458 H -0.47 0.45 -0.27 -0.55 8.24 7.40 1ao0B1 VAL 458 HA -0.23 0.04 0.28 -0.75 4.13 3.46 1ao0B1 VAL 458 HB -0.18 0.15 0.04 -0.04 2.12 2.09 1ao0B1 VAL 458 HG13 -0.08 0.00 0.03 -0.04 0.97 0.88 1ao0B1 VAL 458 HG23 -0.44 -0.04 0.06 -0.04 0.95 0.49 1ao0B1 LYS 459 H -0.05 0.22 -0.79 -0.55 8.42 7.25 1ao0B1 LYS 459 HA -0.03 0.15 0.51 -0.75 4.32 4.20 1ao0B1 LYS 459 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 1ao0B1 LYS 459 HB3 -0.02 0.05 0.05 -0.04 1.79 1.83 1ao0B1 LYS 459 HG2 -0.04 -0.02 -0.19 -0.04 1.46 1.18 1ao0B1 LYS 459 HG3 -0.03 0.08 -0.14 -0.04 1.46 1.34 1ao0B1 LYS 459 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1ao0B1 LYS 459 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1ao0B1 LYS 459 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 1ao0B1 LYS 459 HE3 0.01 0.06 -0.14 -0.04 2.99 2.88