============================================================================= 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 18.983 -10.206 85.719 -99.200 -91.000 TRP 7 1.040 21.773 -18.804 94.599 -99.200 -91.000 TRP6 7 1.020 23.967 -17.990 95.003 -99.200 -91.000 HIS 9 0.900 20.444 -19.863 83.906 -99.200 -91.000 TYR 17 0.840 25.810 -9.154 77.045 -99.200 -91.000 TYR 18 0.840 22.001 -12.452 76.504 -99.200 -91.000 HIS 21 0.900 21.888 -5.068 75.645 -99.200 -91.000 HIS 25 0.900 15.734 1.092 80.552 -99.200 -91.000 HIS 44 0.900 35.520 -6.992 82.009 -99.200 -91.000 PHE 54 1.000 30.589 -8.013 80.371 -99.200 -91.000 HIS 70 0.900 25.332 -0.281 89.388 -99.200 -91.000 TYR 73 0.840 21.771 9.326 85.097 -99.200 -91.000 TYR 77 0.840 37.650 -0.842 86.731 -99.200 -91.000 PHE 85 1.000 34.472 -3.823 98.921 -99.200 -91.000 HIS 97 0.900 22.578 2.682 96.696 -99.200 -91.000 PHE 118 1.000 34.299 5.187 103.441 -99.200 -91.000 HIS 129 0.900 34.756 1.178 104.236 -99.200 -91.000 HIS 136 0.900 24.733 -7.498 114.848 -99.200 -91.000 PHE 137 1.000 29.263 -16.795 114.303 -99.200 -91.000 TYR 154 0.840 18.280 1.235 102.126 -99.200 -91.000 PHE 156 1.000 22.474 -0.910 99.542 -99.200 -91.000 TYR 185 0.840 13.890 -18.121 94.660 -99.200 -91.000 PHE 194 1.000 11.689 -10.174 87.033 -99.200 -91.000 TYR 201 0.840 5.570 -9.341 89.598 -99.200 -91.000 PHE 223 1.000 15.908 -3.427 105.612 -99.200 -91.000 TYR 236 0.840 4.059 3.706 88.748 -99.200 -91.000 TYR 238 0.840 12.734 10.413 81.713 -99.200 -91.000 PHE 239 1.000 15.749 6.890 85.295 -99.200 -91.000 HIS 252 0.900 1.746 1.969 76.106 -99.200 -91.000 TYR 287 0.840 -4.057 15.730 74.894 -99.200 -91.000 TYR 295 0.840 1.376 9.252 68.531 -99.200 -91.000 TYR 304 0.840 21.676 4.966 63.227 -99.200 -91.000 PHE 309 1.000 25.535 14.210 66.350 -99.200 -91.000 HIS 366 0.900 -2.593 24.882 71.536 -99.200 -91.000 HIS 376 0.900 9.441 21.601 95.997 -99.200 -91.000 PHE 379 1.000 18.090 16.511 98.396 -99.200 -91.000 TYR 380 0.840 14.471 10.578 98.463 -99.200 -91.000 HIS 387 0.900 24.186 18.661 86.429 -99.200 -91.000 HIS 395 0.900 11.326 30.864 85.220 -99.200 -91.000 PHE 411 1.000 4.073 21.992 83.998 -99.200 -91.000 TYR 425 0.840 0.246 0.434 97.507 -99.200 -91.000 PHE 437 1.000 6.022 15.383 90.380 -99.200 -91.000 TYR 441 0.840 12.509 16.737 99.416 -99.200 -91.000 TYR 446 0.840 19.339 12.876 108.237 -99.200 -91.000 HIS 453 0.900 24.968 17.837 91.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ao0A1 CYS 1 HA -0.07 0.20 0.24 -0.75 4.58 4.20 1ao0A1 CYS 1 HB2 -0.04 -0.15 0.16 -0.04 2.97 2.90 1ao0A1 CYS 1 HB3 -0.19 0.10 0.21 -0.04 2.97 3.05 1ao0A1 GLY 2 H -0.33 0.44 0.36 -0.55 8.43 8.36 1ao0A1 GLY 2 HA2 -0.07 0.09 0.81 -0.51 4.01 4.33 1ao0A1 GLY 2 HA3 -0.11 0.04 0.38 -0.51 4.01 3.81 1ao0A1 VAL 3 H -0.00 0.12 0.27 -0.55 8.24 8.08 1ao0A1 VAL 3 HA 0.07 0.36 1.02 -0.75 4.13 4.83 1ao0A1 VAL 3 HB 0.12 0.04 -0.07 -0.04 2.12 2.17 1ao0A1 VAL 3 HG13 0.19 -0.01 -0.40 -0.04 0.97 0.70 1ao0A1 VAL 3 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.76 1ao0A1 PHE 4 H 0.19 0.69 0.31 -0.55 8.34 8.98 1ao0A1 PHE 4 HA 0.04 0.31 1.02 -0.75 4.62 5.24 1ao0A1 PHE 4 HB2 -0.02 -0.02 -0.29 -0.04 3.15 2.78 1ao0A1 PHE 4 HB3 0.01 0.00 -0.03 -0.04 3.06 3.00 1ao0A1 PHE 4 HD2 0.01 -0.05 -0.25 -0.04 7.28 6.95 1ao0A1 PHE 4 HE2 0.07 -0.03 -0.33 -0.04 7.38 7.06 1ao0A1 PHE 4 HZ 0.12 -0.00 -0.24 -0.04 7.32 7.15 1ao0A1 GLY 5 H -0.49 0.78 0.44 -0.55 8.43 8.61 1ao0A1 GLY 5 HA2 0.08 0.27 0.73 -0.51 4.01 4.58 1ao0A1 GLY 5 HA3 0.01 -0.03 0.46 -0.51 4.01 3.94 1ao0A1 ILE 6 H 0.12 0.63 0.33 -0.55 8.25 8.78 1ao0A1 ILE 6 HA 0.09 0.43 0.97 -0.75 4.18 4.92 1ao0A1 ILE 6 HB 0.14 0.01 -0.18 -0.04 1.89 1.82 1ao0A1 ILE 6 HG12 0.14 -0.03 -0.43 -0.04 1.49 1.13 1ao0A1 ILE 6 HG13 0.16 0.11 -0.18 -0.04 1.21 1.26 1ao0A1 ILE 6 HG23 0.20 -0.04 -0.14 -0.04 0.93 0.91 1ao0A1 ILE 6 HD13 0.16 -0.02 -0.24 -0.04 0.88 0.73 1ao0A1 TRP 7 H 0.30 0.60 0.32 -0.55 7.97 8.64 1ao0A1 TRP 7 HA 0.09 0.13 1.11 -0.75 4.62 5.19 1ao0A1 TRP 7 HB2 0.06 -0.02 -0.07 -0.04 3.23 3.17 1ao0A1 TRP 7 HB3 0.12 -0.02 0.14 -0.04 3.23 3.43 1ao0A1 TRP 7 HD1 0.10 0.06 -0.25 -0.04 7.22 7.09 1ao0A1 TRP 7 HE1 0.05 -0.04 -0.19 -0.04 10.20 9.97 1ao0A1 TRP 7 HE3 0.04 0.00 -0.10 -0.04 7.59 7.49 1ao0A1 TRP 7 HZ2 0.03 0.04 -0.06 -0.04 7.44 7.41 1ao0A1 TRP 7 HZ3 0.04 0.06 -0.21 -0.04 7.13 6.97 1ao0A1 TRP 7 HH2 0.03 0.15 -0.32 -0.04 7.19 7.00 1ao0A1 GLY 8 H -0.59 0.78 0.39 -0.55 8.43 8.46 1ao0A1 GLY 8 HA2 -0.24 0.00 0.29 -0.51 4.01 3.55 1ao0A1 GLY 8 HA3 0.02 0.13 0.45 -0.51 4.01 4.10 1ao0A1 HIS 9 H -0.09 0.37 0.23 -0.55 8.41 8.38 1ao0A1 HIS 9 HA -0.03 0.12 0.82 -0.75 4.63 4.79 1ao0A1 HIS 9 HB2 0.01 0.13 -0.48 -0.04 3.26 2.87 1ao0A1 HIS 9 HB3 -0.00 -0.07 -0.16 -0.04 3.20 2.93 1ao0A1 HIS 9 HD2 0.06 0.07 -0.11 -0.04 6.97 6.94 1ao0A1 HIS 9 HE1 0.03 0.04 -0.07 -0.04 7.75 7.72 1ao0A1 GLU 10 H -0.02 0.21 0.16 -0.55 8.60 8.41 1ao0A1 GLU 10 HA 0.02 0.09 0.42 -0.75 4.29 4.07 1ao0A1 GLU 10 HB2 0.07 -0.04 0.08 -0.04 2.09 2.16 1ao0A1 GLU 10 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 1ao0A1 GLU 10 HG2 -0.01 0.03 0.09 -0.04 2.34 2.41 1ao0A1 GLU 10 HG3 -0.04 -0.03 0.14 -0.04 2.34 2.37 1ao0A1 GLU 11 H 0.70 0.05 -0.44 -0.55 8.60 8.36 1ao0A1 GLU 11 HA 0.04 0.25 0.84 -0.75 4.29 4.66 1ao0A1 GLU 11 HB2 0.03 -0.01 0.06 -0.04 2.09 2.12 1ao0A1 GLU 11 HB3 0.05 -0.01 0.14 -0.04 1.99 2.12 1ao0A1 GLU 11 HG2 0.23 -0.10 -0.06 -0.04 2.34 2.37 1ao0A1 GLU 11 HG3 0.19 0.05 -0.02 -0.04 2.34 2.53 1ao0A1 ALA 12 H 0.01 0.62 -0.41 -0.55 8.40 8.07 1ao0A1 ALA 12 HA -0.15 -0.01 0.11 -0.75 4.34 3.53 1ao0A1 ALA 12 HB3 -0.03 0.04 -0.35 -0.04 1.41 1.02 1ao0A1 PRO 13 HA -0.00 0.08 0.15 -0.51 4.44 4.16 1ao0A1 PRO 13 HB2 -0.01 0.14 -0.15 -0.04 2.28 2.22 1ao0A1 PRO 13 HB3 0.02 0.00 -0.25 -0.04 2.02 1.75 1ao0A1 PRO 13 HG2 -0.01 0.08 -0.08 -0.04 2.03 1.98 1ao0A1 PRO 13 HG3 0.01 -0.04 -0.42 -0.04 2.03 1.54 1ao0A1 PRO 13 HD2 -0.02 0.14 -0.19 -0.04 3.68 3.57 1ao0A1 PRO 13 HD3 -0.01 0.09 -0.31 -0.04 3.65 3.37 1ao0A1 GLN 14 H -0.06 0.25 -0.32 -0.55 8.47 7.80 1ao0A1 GLN 14 HA -0.21 0.05 0.29 -0.75 4.36 3.74 1ao0A1 GLN 14 HB2 0.00 0.11 0.14 -0.04 2.15 2.37 1ao0A1 GLN 14 HB3 0.10 0.00 -0.03 -0.04 2.02 2.05 1ao0A1 GLN 14 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 1ao0A1 GLN 14 HG3 -0.10 -0.01 -0.04 -0.04 2.39 2.20 1ao0A1 GLN 14 HE21 -0.02 0.13 -0.01 -0.04 6.97 7.03 1ao0A1 GLN 14 HE22 -0.05 -0.04 -0.11 -0.04 7.69 7.46 1ao0A1 ILE 15 H -0.09 0.61 -0.08 -0.55 8.25 8.13 1ao0A1 ILE 15 HA 0.09 0.04 0.28 -0.75 4.18 3.84 1ao0A1 ILE 15 HB -0.04 0.10 -0.05 -0.04 1.89 1.86 1ao0A1 ILE 15 HG12 -0.38 0.26 -0.09 -0.04 1.49 1.24 1ao0A1 ILE 15 HG13 -0.84 -0.05 -0.18 -0.04 1.21 0.09 1ao0A1 ILE 15 HG23 0.12 -0.00 -0.15 -0.04 0.93 0.85 1ao0A1 ILE 15 HD13 0.03 0.00 -0.05 -0.04 0.88 0.83 1ao0A1 THR 16 H -0.05 0.46 -0.56 -0.55 8.28 7.58 1ao0A1 THR 16 HA -0.50 -0.03 0.17 -0.75 4.39 3.27 1ao0A1 THR 16 HB -0.01 0.14 -0.04 -0.04 4.32 4.37 1ao0A1 THR 16 HG23 0.13 -0.00 -0.28 -0.04 1.22 1.02 1ao0A1 TYR 17 H -0.17 0.58 -0.15 -0.55 8.29 8.01 1ao0A1 TYR 17 HA -0.40 -0.00 0.40 -0.75 4.56 3.81 1ao0A1 TYR 17 HB2 -0.55 0.02 0.10 -0.04 3.06 2.58 1ao0A1 TYR 17 HB3 -0.79 0.26 0.19 -0.04 2.98 2.60 1ao0A1 TYR 17 HD2 -1.29 0.02 -0.10 -0.04 7.15 5.74 1ao0A1 TYR 17 HE2 -0.12 0.05 -0.14 -0.04 6.85 6.60 1ao0A1 TYR 18 H -0.29 0.51 -0.27 -0.55 8.29 7.69 1ao0A1 TYR 18 HA -0.21 0.01 0.27 -0.75 4.56 3.88 1ao0A1 TYR 18 HB2 -0.12 0.09 0.11 -0.04 3.06 3.10 1ao0A1 TYR 18 HB3 -0.09 0.02 -0.03 -0.04 2.98 2.84 1ao0A1 TYR 18 HD2 -0.07 -0.03 -0.16 -0.04 7.15 6.85 1ao0A1 TYR 18 HE2 0.07 -0.04 -0.09 -0.04 6.85 6.75 1ao0A1 GLY 19 H -0.48 0.89 0.01 -0.55 8.43 8.30 1ao0A1 GLY 19 HA2 -0.30 0.01 0.21 -0.51 4.01 3.42 1ao0A1 GLY 19 HA3 -1.58 0.04 0.21 -0.51 4.01 2.16 1ao0A1 LEU 20 H -0.40 0.75 -0.41 -0.55 8.37 7.77 1ao0A1 LEU 20 HA -0.11 -0.06 0.15 -0.75 4.35 3.58 1ao0A1 LEU 20 HB2 -0.22 0.22 0.12 -0.04 1.64 1.72 1ao0A1 LEU 20 HB3 -0.14 -0.06 -0.09 -0.04 1.64 1.30 1ao0A1 LEU 20 HG -0.02 0.03 -0.11 -0.04 1.64 1.49 1ao0A1 LEU 20 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1ao0A1 LEU 20 HD23 0.02 -0.01 -0.45 -0.04 0.89 0.40 1ao0A1 HIS 21 H -0.20 0.58 -0.27 -0.55 8.41 7.98 1ao0A1 HIS 21 HA -0.20 -0.06 0.38 -0.75 4.63 3.99 1ao0A1 HIS 21 HB2 -0.45 0.33 0.20 -0.04 3.26 3.30 1ao0A1 HIS 21 HB3 -0.15 0.05 0.10 -0.04 3.20 3.16 1ao0A1 HIS 21 HD2 -0.56 -0.01 -0.02 -0.04 6.97 6.34 1ao0A1 HIS 21 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.64 1ao0A1 SER 22 H -0.02 0.62 -0.11 -0.55 8.46 8.40 1ao0A1 SER 22 HA 0.02 0.02 0.45 -0.75 4.49 4.23 1ao0A1 SER 22 HB2 0.02 -0.14 -0.07 -0.04 3.95 3.72 1ao0A1 SER 22 HB3 0.01 0.08 -0.02 -0.04 3.93 3.96 1ao0A1 LEU 23 H -0.09 0.44 -0.61 -0.55 8.37 7.57 1ao0A1 LEU 23 HA -0.06 0.07 0.91 -0.75 4.35 4.51 1ao0A1 LEU 23 HB2 -0.11 0.15 0.04 -0.04 1.64 1.68 1ao0A1 LEU 23 HB3 -0.16 -0.09 0.16 -0.04 1.64 1.51 1ao0A1 LEU 23 HG -0.00 0.16 -0.13 -0.04 1.64 1.62 1ao0A1 LEU 23 HD13 0.06 -0.05 -0.12 -0.04 0.93 0.78 1ao0A1 LEU 23 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1ao0A1 GLN 24 H -0.16 0.58 -0.13 -0.55 8.47 8.22 1ao0A1 GLN 24 HA -0.19 0.08 0.36 -0.75 4.36 3.86 1ao0A1 GLN 24 HB2 -0.41 -0.02 0.24 -0.04 2.15 1.91 1ao0A1 GLN 24 HB3 -0.25 0.07 0.15 -0.04 2.02 1.96 1ao0A1 GLN 24 HG2 -0.22 -0.06 0.02 -0.04 2.40 2.10 1ao0A1 GLN 24 HG3 -0.13 0.02 -0.12 -0.04 2.39 2.12 1ao0A1 GLN 24 HE21 -0.08 0.02 0.24 -0.04 6.97 7.11 1ao0A1 GLN 24 HE22 -0.11 0.19 0.26 -0.04 7.69 8.00 1ao0A1 HIS 25 H -0.01 0.08 -0.56 -0.55 8.41 7.38 1ao0A1 HIS 25 HA -0.12 0.04 0.35 -0.75 4.63 4.15 1ao0A1 HIS 25 HB2 -0.21 0.03 0.01 -0.04 3.26 3.05 1ao0A1 HIS 25 HB3 -0.15 -0.04 0.03 -0.04 3.20 2.99 1ao0A1 HIS 25 HD2 -0.33 0.23 -0.12 -0.04 6.97 6.70 1ao0A1 HIS 25 HE1 -0.09 0.16 0.25 -0.04 7.75 8.02 1ao0A1 ARG 26 H -0.58 0.55 -0.29 -0.55 8.46 7.60 1ao0A1 ARG 26 HA -0.09 0.01 0.34 -0.75 4.34 3.84 1ao0A1 ARG 26 HB2 -0.18 0.07 -0.12 -0.04 1.90 1.63 1ao0A1 ARG 26 HB3 0.01 0.10 -0.28 -0.04 1.80 1.59 1ao0A1 ARG 26 HG2 -0.73 -0.05 0.10 -0.04 1.67 0.95 1ao0A1 ARG 26 HG3 -0.19 -0.17 0.01 -0.04 1.67 1.28 1ao0A1 ARG 26 HD2 0.27 0.08 0.04 -0.04 3.22 3.57 1ao0A1 ARG 26 HD3 -0.20 -0.01 -0.01 -0.04 3.22 2.96 1ao0A1 GLY 27 H -0.08 0.40 -0.29 -0.55 8.43 7.91 1ao0A1 GLY 27 HA2 0.01 -0.01 0.01 -0.51 4.01 3.51 1ao0A1 GLY 27 HA3 0.12 -0.01 0.47 -0.51 4.01 4.08 1ao0A1 GLN 28 H -0.09 0.06 0.19 -0.55 8.47 8.08 1ao0A1 GLN 28 HA -0.04 0.28 1.01 -0.75 4.36 4.86 1ao0A1 GLN 28 HB2 -0.05 -0.02 0.08 -0.04 2.15 2.11 1ao0A1 GLN 28 HB3 -0.03 -0.11 0.15 -0.04 2.02 1.98 1ao0A1 GLN 28 HG2 -0.05 -0.09 -0.02 -0.04 2.40 2.19 1ao0A1 GLN 28 HG3 -0.07 0.35 -0.24 -0.04 2.39 2.38 1ao0A1 GLN 28 HE21 -0.05 0.03 -0.03 -0.04 6.97 6.88 1ao0A1 GLN 28 HE22 -0.06 -0.01 -0.10 -0.04 7.69 7.49 1ao0A1 GLU 29 H -0.01 0.61 0.17 -0.55 8.60 8.82 1ao0A1 GLU 29 HA -0.00 0.08 0.53 -0.75 4.29 4.14 1ao0A1 GLU 29 HB2 0.03 0.05 -0.27 -0.04 2.09 1.86 1ao0A1 GLU 29 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1ao0A1 GLU 29 HG2 -0.09 -0.17 0.18 -0.04 2.34 2.21 1ao0A1 GLU 29 HG3 -0.07 -0.11 0.16 -0.04 2.34 2.28 1ao0A1 GLY 30 H 0.02 0.31 0.04 -0.55 8.43 8.24 1ao0A1 GLY 30 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1ao0A1 GLY 30 HA3 0.03 0.02 0.61 -0.51 4.01 4.16 1ao0A1 ALA 31 H 0.03 0.69 0.35 -0.55 8.40 8.91 1ao0A1 ALA 31 HA 0.07 0.17 0.66 -0.75 4.34 4.49 1ao0A1 ALA 31 HB3 0.08 0.01 -0.06 -0.04 1.41 1.40 1ao0A1 GLY 32 H 0.11 0.42 0.45 -0.55 8.43 8.86 1ao0A1 GLY 32 HA2 0.12 0.09 0.71 -0.51 4.01 4.42 1ao0A1 GLY 32 HA3 0.04 0.12 0.40 -0.51 4.01 4.06 1ao0A1 ILE 33 H 0.20 0.79 0.40 -0.55 8.25 9.09 1ao0A1 ILE 33 HA 0.11 0.21 0.98 -0.75 4.18 4.72 1ao0A1 ILE 33 HB 0.22 -0.05 0.11 -0.04 1.89 2.13 1ao0A1 ILE 33 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 1ao0A1 ILE 33 HG13 0.06 -0.02 -0.43 -0.04 1.21 0.77 1ao0A1 ILE 33 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 1ao0A1 ILE 33 HD13 -0.27 0.01 -0.13 -0.04 0.88 0.45 1ao0A1 VAL 34 H 0.10 0.70 0.35 -0.55 8.24 8.85 1ao0A1 VAL 34 HA 0.08 0.26 0.87 -0.75 4.13 4.59 1ao0A1 VAL 34 HB 0.08 -0.10 0.05 -0.04 2.12 2.11 1ao0A1 VAL 34 HG13 0.06 0.01 -0.12 -0.04 0.97 0.88 1ao0A1 VAL 34 HG23 0.04 -0.00 -0.24 -0.04 0.95 0.70 1ao0A1 ALA 35 H 0.07 0.80 0.33 -0.55 8.40 9.06 1ao0A1 ALA 35 HA 0.06 0.24 1.03 -0.75 4.34 4.92 1ao0A1 ALA 35 HB3 0.03 -0.03 -0.20 -0.04 1.41 1.17 1ao0A1 THR 36 H -0.01 0.53 0.40 -0.55 8.28 8.65 1ao0A1 THR 36 HA 0.04 0.32 1.21 -0.75 4.39 5.21 1ao0A1 THR 36 HB 0.13 0.03 -0.23 -0.04 4.32 4.21 1ao0A1 THR 36 HG23 0.14 0.03 -0.07 -0.04 1.22 1.27 1ao0A1 ASP 37 H 0.02 0.37 0.34 -0.55 8.40 8.58 1ao0A1 ASP 37 HA -0.04 0.09 0.94 -0.75 4.63 4.86 1ao0A1 ASP 37 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 1ao0A1 ASP 37 HB3 0.00 0.06 0.04 -0.04 2.70 2.76 1ao0A1 GLY 38 H 0.06 0.09 0.01 -0.55 8.43 8.04 1ao0A1 GLY 38 HA2 0.14 0.29 0.43 -0.51 4.01 4.36 1ao0A1 GLY 38 HA3 0.07 0.20 0.84 -0.51 4.01 4.61 1ao0A1 GLU 39 H 0.04 -0.08 0.06 -0.55 8.60 8.08 1ao0A1 GLU 39 HA 0.05 0.22 0.79 -0.75 4.29 4.59 1ao0A1 GLU 39 HB2 0.03 -0.10 0.09 -0.04 2.09 2.07 1ao0A1 GLU 39 HB3 0.03 0.05 -0.04 -0.04 1.99 1.98 1ao0A1 GLU 39 HG2 0.03 -0.05 -0.18 -0.04 2.34 2.10 1ao0A1 GLU 39 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 1ao0A1 LYS 40 H 0.04 -0.01 0.24 -0.55 8.42 8.14 1ao0A1 LYS 40 HA 0.04 0.22 0.89 -0.75 4.32 4.72 1ao0A1 LYS 40 HB2 0.03 -0.01 0.00 -0.04 1.87 1.86 1ao0A1 LYS 40 HB3 0.03 0.10 0.09 -0.04 1.79 1.97 1ao0A1 LYS 40 HG2 0.03 0.07 -0.17 -0.04 1.46 1.35 1ao0A1 LYS 40 HG3 0.03 -0.10 0.02 -0.04 1.46 1.36 1ao0A1 LYS 40 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1ao0A1 LYS 40 HD3 0.02 0.05 -0.00 -0.04 1.68 1.71 1ao0A1 LYS 40 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1ao0A1 LYS 40 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1ao0A1 LEU 41 H 0.05 0.20 0.16 -0.55 8.37 8.23 1ao0A1 LEU 41 HA 0.06 0.29 1.10 -0.75 4.35 5.04 1ao0A1 LEU 41 HB2 0.05 -0.03 0.08 -0.04 1.64 1.70 1ao0A1 LEU 41 HB3 0.06 0.11 -0.04 -0.04 1.64 1.74 1ao0A1 LEU 41 HG 0.07 -0.06 -0.11 -0.04 1.64 1.49 1ao0A1 LEU 41 HD13 0.08 0.01 -0.25 -0.04 0.93 0.73 1ao0A1 LEU 41 HD23 0.10 -0.04 -0.46 -0.04 0.89 0.45 1ao0A1 THR 42 H 0.05 0.53 0.30 -0.55 8.28 8.61 1ao0A1 THR 42 HA 0.05 0.16 0.86 -0.75 4.39 4.70 1ao0A1 THR 42 HB 0.06 -0.11 0.09 -0.04 4.32 4.32 1ao0A1 THR 42 HG23 0.05 0.09 0.14 -0.04 1.22 1.45 1ao0A1 ALA 43 H 0.08 0.21 0.10 -0.55 8.40 8.24 1ao0A1 ALA 43 HA 0.10 0.21 0.89 -0.75 4.34 4.78 1ao0A1 ALA 43 HB3 0.05 0.02 -0.16 -0.04 1.41 1.27 1ao0A1 HIS 44 H 0.20 0.25 0.23 -0.55 8.41 8.55 1ao0A1 HIS 44 HA 0.02 0.23 0.85 -0.75 4.63 4.97 1ao0A1 HIS 44 HB2 -0.03 -0.05 -0.04 -0.04 3.26 3.10 1ao0A1 HIS 44 HB3 -0.08 -0.04 0.01 -0.04 3.20 3.04 1ao0A1 HIS 44 HD2 -1.26 -0.06 -0.33 -0.04 6.97 5.28 1ao0A1 HIS 44 HE1 -0.07 0.02 0.11 -0.04 7.75 7.77 1ao0A1 LYS 45 H -0.54 0.35 0.20 -0.55 8.42 7.87 1ao0A1 LYS 45 HA -0.21 0.11 0.62 -0.75 4.32 4.09 1ao0A1 LYS 45 HB2 -0.09 0.09 0.13 -0.04 1.87 1.96 1ao0A1 LYS 45 HB3 -0.09 -0.06 -0.35 -0.04 1.79 1.25 1ao0A1 LYS 45 HG2 -0.26 -0.10 -0.08 -0.04 1.46 0.97 1ao0A1 LYS 45 HG3 -0.37 0.01 -0.24 -0.04 1.46 0.82 1ao0A1 LYS 45 HD2 -0.20 0.07 -0.41 -0.04 1.69 1.11 1ao0A1 LYS 45 HD3 -0.17 -0.11 -0.18 -0.04 1.68 1.18 1ao0A1 LYS 45 HE2 -0.87 -0.14 -0.04 -0.04 2.99 1.89 1ao0A1 LYS 45 HE3 -0.66 0.00 -0.05 -0.04 2.99 2.24 1ao0A1 GLY 46 H -0.10 0.60 0.34 -0.55 8.43 8.72 1ao0A1 GLY 46 HA2 0.16 0.02 0.25 -0.51 4.01 3.93 1ao0A1 GLY 46 HA3 0.02 0.10 0.58 -0.51 4.01 4.19 1ao0A1 GLN 47 H 0.12 0.06 0.17 -0.55 8.47 8.28 1ao0A1 GLN 47 HA 0.04 0.18 0.92 -0.75 4.36 4.75 1ao0A1 GLN 47 HB2 0.07 -0.06 0.13 -0.04 2.15 2.26 1ao0A1 GLN 47 HB3 0.05 -0.02 0.09 -0.04 2.02 2.10 1ao0A1 GLN 47 HG2 0.05 0.17 0.12 -0.04 2.40 2.70 1ao0A1 GLN 47 HG3 0.07 -0.04 0.05 -0.04 2.39 2.44 1ao0A1 GLN 47 HE21 0.06 -0.08 -0.02 -0.04 6.97 6.88 1ao0A1 GLN 47 HE22 0.05 0.12 -0.01 -0.04 7.69 7.81 1ao0A1 GLY 48 H 0.03 0.22 -0.13 -0.55 8.43 8.00 1ao0A1 GLY 48 HA2 0.02 0.09 0.29 -0.51 4.01 3.91 1ao0A1 GLY 48 HA3 0.04 0.03 0.50 -0.51 4.01 4.07 1ao0A1 LEU 49 H 0.04 0.02 0.12 -0.55 8.37 8.00 1ao0A1 LEU 49 HA 0.00 0.23 0.61 -0.75 4.35 4.44 1ao0A1 LEU 49 HB2 0.06 -0.21 -0.00 -0.04 1.64 1.44 1ao0A1 LEU 49 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 1ao0A1 LEU 49 HG 0.01 0.02 0.11 -0.04 1.64 1.74 1ao0A1 LEU 49 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 1ao0A1 LEU 49 HD23 -0.03 0.03 0.06 -0.04 0.89 0.91 1ao0A1 ILE 50 H -0.02 0.19 0.13 -0.55 8.25 8.00 1ao0A1 ILE 50 HA 0.20 0.14 -0.00 -0.75 4.18 3.76 1ao0A1 ILE 50 HB -0.01 -0.01 0.05 -0.04 1.89 1.87 1ao0A1 ILE 50 HG12 -0.06 0.08 0.00 -0.04 1.49 1.47 1ao0A1 ILE 50 HG13 -0.12 -0.07 0.16 -0.04 1.21 1.14 1ao0A1 ILE 50 HG23 -0.08 0.02 -0.04 -0.04 0.93 0.79 1ao0A1 ILE 50 HD13 -0.30 0.03 -0.20 -0.04 0.88 0.38 1ao0A1 THR 51 H 0.15 -0.00 -0.26 -0.55 8.28 7.62 1ao0A1 THR 51 HA 0.33 0.20 0.46 -0.75 4.39 4.63 1ao0A1 THR 51 HB 0.16 0.08 0.00 -0.04 4.32 4.52 1ao0A1 THR 51 HG23 0.25 0.00 -0.01 -0.04 1.22 1.41 1ao0A1 GLU 52 H 0.12 -0.05 -0.20 -0.55 8.60 7.91 1ao0A1 GLU 52 HA 0.09 0.05 0.34 -0.75 4.29 4.01 1ao0A1 GLU 52 HB2 0.07 0.10 0.04 -0.04 2.09 2.26 1ao0A1 GLU 52 HB3 0.06 0.05 0.04 -0.04 1.99 2.09 1ao0A1 GLU 52 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 1ao0A1 GLU 52 HG3 0.07 -0.11 0.05 -0.04 2.34 2.31 1ao0A1 VAL 53 H 0.20 0.16 -0.81 -0.55 8.24 7.25 1ao0A1 VAL 53 HA 0.05 0.14 0.56 -0.75 4.13 4.12 1ao0A1 VAL 53 HB 0.31 0.03 -0.11 -0.04 2.12 2.31 1ao0A1 VAL 53 HG13 -0.39 -0.02 -0.29 -0.04 0.97 0.23 1ao0A1 VAL 53 HG23 0.06 0.01 -0.37 -0.04 0.95 0.61 1ao0A1 PHE 54 H 0.44 0.42 0.01 -0.55 8.34 8.66 1ao0A1 PHE 54 HA 0.11 0.36 0.94 -0.75 4.62 5.28 1ao0A1 PHE 54 HB2 0.18 0.04 0.02 -0.04 3.15 3.35 1ao0A1 PHE 54 HB3 -0.07 -0.18 -0.13 -0.04 3.06 2.63 1ao0A1 PHE 54 HD2 0.09 0.07 -0.12 -0.04 7.28 7.27 1ao0A1 PHE 54 HE2 0.08 -0.02 -0.20 -0.04 7.38 7.21 1ao0A1 PHE 54 HZ 0.06 0.06 -0.12 -0.04 7.32 7.27 1ao0A1 GLN 55 H 0.07 0.23 0.24 -0.55 8.47 8.46 1ao0A1 GLN 55 HA 0.01 -0.12 0.23 -0.75 4.36 3.74 1ao0A1 GLN 55 HB2 0.08 0.39 0.43 -0.04 2.15 3.01 1ao0A1 GLN 55 HB3 0.04 -0.04 0.20 -0.04 2.02 2.18 1ao0A1 GLN 55 HG2 0.02 0.05 0.03 -0.04 2.40 2.46 1ao0A1 GLN 55 HG3 0.02 -0.01 0.09 -0.04 2.39 2.45 1ao0A1 GLN 55 HE21 -0.01 -0.15 0.08 -0.04 6.97 6.85 1ao0A1 GLN 55 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.66 1ao0A1 ASN 56 H -0.00 0.33 -0.15 -0.55 8.53 8.16 1ao0A1 ASN 56 HA -0.01 0.01 0.36 -0.75 4.76 4.37 1ao0A1 ASN 56 HB2 0.05 0.24 -0.31 -0.04 2.88 2.82 1ao0A1 ASN 56 HB3 0.02 -0.08 0.18 -0.04 2.79 2.87 1ao0A1 ASN 56 HD21 0.06 -0.14 -0.23 -0.04 7.03 6.69 1ao0A1 ASN 56 HD22 0.08 0.17 -0.62 -0.04 7.74 7.32 1ao0A1 GLY 57 H -0.09 -0.00 -0.21 -0.55 8.43 7.57 1ao0A1 GLY 57 HA2 -0.32 -0.04 0.47 -0.51 4.01 3.60 1ao0A1 GLY 57 HA3 -0.51 0.34 0.51 -0.51 4.01 3.84 1ao0A1 GLU 58 H -0.24 0.17 0.15 -0.55 8.60 8.14 1ao0A1 GLU 58 HA -0.04 0.04 0.78 -0.75 4.29 4.32 1ao0A1 GLU 58 HB2 -0.07 0.05 0.14 -0.04 2.09 2.18 1ao0A1 GLU 58 HB3 -0.03 -0.14 0.05 -0.04 1.99 1.83 1ao0A1 GLU 58 HG2 -0.07 0.02 0.02 -0.04 2.34 2.27 1ao0A1 GLU 58 HG3 -0.04 0.08 0.03 -0.04 2.34 2.36 1ao0A1 LEU 59 H 0.09 0.16 0.19 -0.55 8.37 8.26 1ao0A1 LEU 59 HA 0.38 0.15 0.48 -0.75 4.35 4.61 1ao0A1 LEU 59 HB2 0.12 0.06 0.04 -0.04 1.64 1.82 1ao0A1 LEU 59 HB3 -0.06 -0.03 0.08 -0.04 1.64 1.59 1ao0A1 LEU 59 HG -0.09 0.04 -0.18 -0.04 1.64 1.37 1ao0A1 LEU 59 HD13 -0.29 0.01 -0.12 -0.04 0.93 0.50 1ao0A1 LEU 59 HD23 -0.50 -0.01 -0.08 -0.04 0.89 0.27 1ao0A1 SER 60 H 0.01 -0.03 -0.14 -0.55 8.46 7.75 1ao0A1 SER 60 HA 0.00 0.13 0.30 -0.75 4.49 4.17 1ao0A1 SER 60 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1ao0A1 SER 60 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 1ao0A1 LYS 61 H 0.00 0.01 -0.39 -0.55 8.42 7.49 1ao0A1 LYS 61 HA 0.01 0.04 0.40 -0.75 4.32 4.02 1ao0A1 LYS 61 HB2 -0.00 0.11 -0.09 -0.04 1.87 1.85 1ao0A1 LYS 61 HB3 -0.00 -0.00 -0.05 -0.04 1.79 1.69 1ao0A1 LYS 61 HG2 -0.04 -0.16 0.02 -0.04 1.46 1.24 1ao0A1 LYS 61 HG3 -0.09 -0.03 0.06 -0.04 1.46 1.36 1ao0A1 LYS 61 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1ao0A1 LYS 61 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1ao0A1 LYS 61 HE2 -0.05 -0.07 0.02 -0.04 2.99 2.84 1ao0A1 LYS 61 HE3 -0.07 0.01 0.03 -0.04 2.99 2.93 1ao0A1 VAL 62 H 0.08 0.20 -0.33 -0.55 8.24 7.64 1ao0A1 VAL 62 HA 0.07 0.00 0.67 -0.75 4.13 4.11 1ao0A1 VAL 62 HB 0.16 0.07 0.05 -0.04 2.12 2.36 1ao0A1 VAL 62 HG13 0.10 -0.01 -0.31 -0.04 0.97 0.70 1ao0A1 VAL 62 HG23 0.19 -0.05 -0.13 -0.04 0.95 0.91 1ao0A1 LYS 63 H 0.04 0.21 0.12 -0.55 8.42 8.23 1ao0A1 LYS 63 HA 0.01 0.15 0.67 -0.75 4.32 4.39 1ao0A1 LYS 63 HB2 0.02 0.17 -0.24 -0.04 1.87 1.77 1ao0A1 LYS 63 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.69 1ao0A1 LYS 63 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 1ao0A1 LYS 63 HG3 0.01 0.03 0.13 -0.04 1.46 1.59 1ao0A1 LYS 63 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 1ao0A1 LYS 63 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1ao0A1 LYS 63 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1ao0A1 LYS 63 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1ao0A1 GLY 64 H -0.00 0.34 0.17 -0.55 8.43 8.39 1ao0A1 GLY 64 HA2 -0.03 -0.01 -0.01 -0.51 4.01 3.45 1ao0A1 GLY 64 HA3 -0.03 0.03 0.46 -0.51 4.01 3.95 1ao0A1 LYS 65 H -0.17 0.77 0.47 -0.55 8.42 8.94 1ao0A1 LYS 65 HA -0.12 0.39 0.90 -0.75 4.32 4.73 1ao0A1 LYS 65 HB2 -0.27 -0.16 0.09 -0.04 1.87 1.49 1ao0A1 LYS 65 HB3 -0.14 0.05 -0.03 -0.04 1.79 1.63 1ao0A1 LYS 65 HG2 -0.21 0.06 0.06 -0.04 1.46 1.34 1ao0A1 LYS 65 HG3 -0.67 0.00 -0.25 -0.04 1.46 0.50 1ao0A1 LYS 65 HD2 -0.30 -0.10 -0.04 -0.04 1.69 1.21 1ao0A1 LYS 65 HD3 -0.10 0.07 -0.02 -0.04 1.68 1.58 1ao0A1 LYS 65 HE2 -0.02 0.02 -0.26 -0.04 2.99 2.69 1ao0A1 LYS 65 HE3 -0.16 -0.05 -0.10 -0.04 2.99 2.64 1ao0A1 GLY 66 H -0.29 0.25 0.42 -0.55 8.43 8.27 1ao0A1 GLY 66 HA2 -0.27 0.29 0.55 -0.51 4.01 4.07 1ao0A1 GLY 66 HA3 -0.64 0.03 0.55 -0.51 4.01 3.43 1ao0A1 ALA 67 H 0.09 0.61 0.33 -0.55 8.40 8.88 1ao0A1 ALA 67 HA 0.11 0.16 0.42 -0.75 4.34 4.27 1ao0A1 ALA 67 HB3 0.08 0.02 -0.11 -0.04 1.41 1.36 1ao0A1 ILE 68 H 0.13 0.58 0.35 -0.55 8.25 8.75 1ao0A1 ILE 68 HA 0.16 0.25 0.91 -0.75 4.18 4.74 1ao0A1 ILE 68 HB 0.13 0.01 0.06 -0.04 1.89 2.05 1ao0A1 ILE 68 HG12 0.12 -0.02 -0.13 -0.04 1.49 1.41 1ao0A1 ILE 68 HG13 0.11 -0.02 -0.06 -0.04 1.21 1.20 1ao0A1 ILE 68 HG23 0.15 -0.03 -0.23 -0.04 0.93 0.77 1ao0A1 ILE 68 HD13 0.11 -0.01 -0.37 -0.04 0.88 0.56 1ao0A1 GLY 69 H 0.18 0.66 0.44 -0.55 8.43 9.16 1ao0A1 GLY 69 HA2 0.13 0.23 0.72 -0.51 4.01 4.59 1ao0A1 GLY 69 HA3 0.13 0.02 0.48 -0.51 4.01 4.12 1ao0A1 HIS 70 H 0.15 0.62 0.39 -0.55 8.41 9.02 1ao0A1 HIS 70 HA 0.05 0.24 1.03 -0.75 4.63 5.19 1ao0A1 HIS 70 HB2 0.05 -0.10 -0.32 -0.04 3.26 2.85 1ao0A1 HIS 70 HB3 0.03 0.17 -0.52 -0.04 3.20 2.84 1ao0A1 HIS 70 HD2 0.03 -0.07 -0.11 -0.04 6.97 6.78 1ao0A1 HIS 70 HE1 0.02 -0.05 -0.11 -0.04 7.75 7.56 1ao0A1 VAL 71 H -0.46 0.63 0.34 -0.55 8.24 8.20 1ao0A1 VAL 71 HA -0.09 0.23 0.95 -0.75 4.13 4.47 1ao0A1 VAL 71 HB -0.18 -0.11 0.11 -0.04 2.12 1.90 1ao0A1 VAL 71 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.73 1ao0A1 VAL 71 HG23 -0.11 0.01 -0.14 -0.04 0.95 0.67 1ao0A1 ARG 72 H -0.00 0.48 -0.00 -0.55 8.46 8.38 1ao0A1 ARG 72 HA 0.05 0.10 0.72 -0.75 4.34 4.46 1ao0A1 ARG 72 HB2 0.37 -0.04 -0.08 -0.04 1.90 2.11 1ao0A1 ARG 72 HB3 0.12 -0.01 -0.08 -0.04 1.80 1.79 1ao0A1 ARG 72 HG2 0.10 -0.12 -0.53 -0.04 1.67 1.07 1ao0A1 ARG 72 HG3 0.16 0.13 -0.09 -0.04 1.67 1.83 1ao0A1 ARG 72 HD2 0.10 0.02 -0.08 -0.04 3.22 3.23 1ao0A1 ARG 72 HD3 0.06 0.01 -0.26 -0.04 3.22 2.99 1ao0A1 TYR 73 H 0.18 0.19 0.28 -0.55 8.29 8.38 1ao0A1 TYR 73 HA 0.03 -0.08 0.88 -0.75 4.56 4.64 1ao0A1 TYR 73 HB2 0.07 0.52 0.37 -0.04 3.06 3.98 1ao0A1 TYR 73 HB3 0.04 -0.14 0.17 -0.04 2.98 3.00 1ao0A1 TYR 73 HD2 0.16 0.09 -0.40 -0.04 7.15 6.96 1ao0A1 TYR 73 HE2 0.19 -0.03 -0.14 -0.04 6.85 6.82 1ao0A1 ALA 74 H -0.21 0.21 0.16 -0.55 8.40 8.01 1ao0A1 ALA 74 HA 0.25 0.06 0.62 -0.75 4.34 4.52 1ao0A1 ALA 74 HB3 0.05 0.03 -0.12 -0.04 1.41 1.34 1ao0A1 THR 75 H 0.14 0.14 0.05 -0.55 8.28 8.05 1ao0A1 THR 75 HA 0.07 0.19 0.61 -0.75 4.39 4.51 1ao0A1 THR 75 HB -0.04 0.01 0.08 -0.04 4.32 4.32 1ao0A1 THR 75 HG23 0.24 -0.01 -0.05 -0.04 1.22 1.37 1ao0A1 GLY 80 HA2 0.07 -0.03 0.25 -0.51 4.01 3.79 1ao0A1 GLY 80 HA3 0.05 -0.03 0.24 -0.51 4.01 3.77 1ao0A1 TYR 81 H 0.18 0.16 0.14 -0.55 8.29 8.22 1ao0A1 TYR 81 HA 0.00 0.16 0.72 -0.75 4.56 4.69 1ao0A1 TYR 81 HB2 -0.00 0.01 0.14 -0.04 3.06 3.17 1ao0A1 TYR 81 HB3 0.00 -0.02 0.13 -0.04 2.98 3.06 1ao0A1 TYR 81 HD2 -0.01 -0.06 -0.20 -0.04 7.15 6.84 1ao0A1 TYR 81 HE2 -0.03 0.16 0.01 -0.04 6.85 6.94 1ao0A1 GLU 82 H 0.13 0.05 -0.08 -0.55 8.60 8.16 1ao0A1 GLU 82 HA 0.03 0.16 0.55 -0.75 4.29 4.28 1ao0A1 GLU 82 HB2 0.05 0.08 0.13 -0.04 2.09 2.32 1ao0A1 GLU 82 HB3 0.09 -0.01 0.14 -0.04 1.99 2.18 1ao0A1 GLU 82 HG2 0.03 -0.03 -0.10 -0.04 2.34 2.20 1ao0A1 GLU 82 HG3 0.05 0.15 0.09 -0.04 2.34 2.59 1ao0A1 ASN 83 H -0.01 0.23 -0.63 -0.55 8.53 7.57 1ao0A1 ASN 83 HA -0.03 -0.02 0.37 -0.75 4.76 4.33 1ao0A1 ASN 83 HB2 0.01 0.30 -0.03 -0.04 2.88 3.12 1ao0A1 ASN 83 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 1ao0A1 ASN 83 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 1ao0A1 ASN 83 HD22 0.03 0.30 0.08 -0.04 7.74 8.11 1ao0A1 VAL 84 H -0.17 0.17 -0.41 -0.55 8.24 7.29 1ao0A1 VAL 84 HA -0.03 -0.02 0.47 -0.75 4.13 3.80 1ao0A1 VAL 84 HB -0.38 0.09 0.04 -0.04 2.12 1.83 1ao0A1 VAL 84 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.73 1ao0A1 VAL 84 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 1ao0A1 GLN 85 H -0.04 0.04 0.04 -0.55 8.47 7.97 1ao0A1 GLN 85 HA -0.14 0.42 0.37 -0.75 4.36 4.25 1ao0A1 GLN 85 HB2 -0.89 -0.04 -0.05 -0.04 2.15 1.12 1ao0A1 GLN 85 HB3 -0.24 -0.09 0.07 -0.04 2.02 1.72 1ao0A1 GLN 85 HG2 -0.16 0.03 -0.22 -0.04 2.40 2.02 1ao0A1 GLN 85 HG3 -0.23 0.21 -0.21 -0.04 2.39 2.12 1ao0A1 GLN 85 HE21 -0.05 -0.08 0.04 -0.04 6.97 6.84 1ao0A1 GLN 85 HE22 -0.11 0.16 0.00 -0.04 7.69 7.71 1ao0A1 PRO 86 HA -0.05 0.06 0.25 -0.51 4.44 4.19 1ao0A1 PRO 86 HB2 0.01 0.04 -0.25 -0.04 2.28 2.04 1ao0A1 PRO 86 HB3 0.05 -0.01 -0.23 -0.04 2.02 1.78 1ao0A1 PRO 86 HG2 0.08 0.07 -0.27 -0.04 2.03 1.88 1ao0A1 PRO 86 HG3 0.11 -0.07 -0.31 -0.04 2.03 1.73 1ao0A1 PRO 86 HD2 0.04 0.07 -0.27 -0.04 3.68 3.48 1ao0A1 PRO 86 HD3 0.11 0.21 0.40 -0.04 3.65 4.33 1ao0A1 LEU 87 H -0.05 0.50 0.29 -0.55 8.37 8.57 1ao0A1 LEU 87 HA -0.23 0.25 0.80 -0.75 4.35 4.42 1ao0A1 LEU 87 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.65 1ao0A1 LEU 87 HB3 -0.44 0.06 0.01 -0.04 1.64 1.22 1ao0A1 LEU 87 HG -0.06 -0.07 -0.03 -0.04 1.64 1.44 1ao0A1 LEU 87 HD13 0.09 -0.05 -0.13 -0.04 0.93 0.80 1ao0A1 LEU 87 HD23 -0.14 0.07 0.04 -0.04 0.89 0.82 1ao0A1 LEU 88 H -0.36 0.28 0.11 -0.55 8.37 7.85 1ao0A1 LEU 88 HA -0.10 0.21 1.03 -0.75 4.35 4.73 1ao0A1 LEU 88 HB2 -0.05 -0.00 -0.14 -0.04 1.64 1.40 1ao0A1 LEU 88 HB3 -0.11 0.02 0.00 -0.04 1.64 1.51 1ao0A1 LEU 88 HG -0.02 -0.02 -0.41 -0.04 1.64 1.15 1ao0A1 LEU 88 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.73 1ao0A1 LEU 88 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1ao0A1 PHE 89 H 0.10 0.52 0.24 -0.55 8.34 8.65 1ao0A1 PHE 89 HA 0.01 0.12 0.92 -0.75 4.62 4.92 1ao0A1 PHE 89 HB2 0.00 0.02 0.15 -0.04 3.15 3.28 1ao0A1 PHE 89 HB3 0.00 0.07 0.01 -0.04 3.06 3.10 1ao0A1 PHE 89 HD2 0.00 0.08 -0.06 -0.04 7.28 7.26 1ao0A1 PHE 89 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.20 1ao0A1 PHE 89 HZ -0.03 -0.09 -0.08 -0.04 7.32 7.07 1ao0A1 ARG 90 H 0.15 0.19 0.19 -0.55 8.46 8.44 1ao0A1 ARG 90 HA 0.08 0.20 0.92 -0.75 4.34 4.78 1ao0A1 ARG 90 HB2 0.06 0.01 0.04 -0.04 1.90 1.97 1ao0A1 ARG 90 HB3 0.05 -0.01 0.09 -0.04 1.80 1.89 1ao0A1 ARG 90 HG2 0.06 0.02 -0.34 -0.04 1.67 1.37 1ao0A1 ARG 90 HG3 0.04 0.02 -0.18 -0.04 1.67 1.52 1ao0A1 ARG 90 HD2 0.03 0.02 -0.03 -0.04 3.22 3.21 1ao0A1 ARG 90 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 1ao0A1 SER 91 H 0.04 0.25 0.12 -0.55 8.46 8.32 1ao0A1 SER 91 HA 0.02 0.14 0.56 -0.75 4.49 4.46 1ao0A1 SER 91 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 1ao0A1 SER 91 HB3 0.02 0.19 -0.33 -0.04 3.93 3.77 1ao0A1 GLN 92 H 0.01 0.20 0.16 -0.55 8.47 8.29 1ao0A1 GLN 92 HA 0.01 0.09 0.22 -0.75 4.36 3.93 1ao0A1 GLN 92 HB2 0.00 0.01 0.12 -0.04 2.15 2.24 1ao0A1 GLN 92 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1ao0A1 GLN 92 HG2 0.00 -0.03 0.15 -0.04 2.40 2.48 1ao0A1 GLN 92 HG3 0.00 0.05 0.06 -0.04 2.39 2.47 1ao0A1 GLN 92 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 1ao0A1 GLN 92 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1ao0A1 ASN 93 H 0.00 -0.04 -0.06 -0.55 8.53 7.89 1ao0A1 ASN 93 HA 0.00 0.24 0.68 -0.75 4.76 4.93 1ao0A1 ASN 93 HB2 -0.00 0.05 -0.04 -0.04 2.88 2.84 1ao0A1 ASN 93 HB3 0.00 0.04 0.06 -0.04 2.79 2.85 1ao0A1 ASN 93 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 1ao0A1 ASN 93 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 1ao0A1 ASN 94 H -0.00 -0.04 -0.11 -0.55 8.53 7.83 1ao0A1 ASN 94 HA -0.02 0.22 0.69 -0.75 4.76 4.90 1ao0A1 ASN 94 HB2 -0.02 0.07 -0.04 -0.04 2.88 2.85 1ao0A1 ASN 94 HB3 -0.04 0.05 0.07 -0.04 2.79 2.83 1ao0A1 ASN 94 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 1ao0A1 ASN 94 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.69 1ao0A1 GLY 95 H 0.01 0.11 -0.20 -0.55 8.43 7.81 1ao0A1 GLY 95 HA2 0.02 0.05 0.35 -0.51 4.01 3.93 1ao0A1 GLY 95 HA3 0.02 0.01 0.34 -0.51 4.01 3.86 1ao0A1 SER 96 H 0.04 0.03 0.28 -0.55 8.46 8.26 1ao0A1 SER 96 HA 0.07 0.35 0.90 -0.75 4.49 5.06 1ao0A1 SER 96 HB2 0.06 -0.13 0.03 -0.04 3.95 3.86 1ao0A1 SER 96 HB3 0.07 0.08 -0.01 -0.04 3.93 4.02 1ao0A1 LEU 97 H 0.13 0.66 0.35 -0.55 8.37 8.96 1ao0A1 LEU 97 HA 0.07 0.24 1.03 -0.75 4.35 4.93 1ao0A1 LEU 97 HB2 0.03 0.03 -0.25 -0.04 1.64 1.41 1ao0A1 LEU 97 HB3 0.14 -0.02 0.06 -0.04 1.64 1.77 1ao0A1 LEU 97 HG 0.07 0.03 -0.24 -0.04 1.64 1.46 1ao0A1 LEU 97 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 1ao0A1 LEU 97 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1ao0A1 ALA 98 H 0.08 0.80 0.44 -0.55 8.40 9.17 1ao0A1 ALA 98 HA 0.06 0.47 1.16 -0.75 4.34 5.28 1ao0A1 ALA 98 HB3 0.06 -0.04 0.01 -0.04 1.41 1.40 1ao0A1 LEU 99 H 0.05 0.61 0.35 -0.55 8.37 8.84 1ao0A1 LEU 99 HA 0.09 0.33 1.15 -0.75 4.35 5.17 1ao0A1 LEU 99 HB2 0.12 -0.09 -0.05 -0.04 1.64 1.58 1ao0A1 LEU 99 HB3 0.06 0.01 -0.09 -0.04 1.64 1.58 1ao0A1 LEU 99 HG 0.13 -0.08 -0.59 -0.04 1.64 1.05 1ao0A1 LEU 99 HD13 0.16 0.03 -0.16 -0.04 0.93 0.92 1ao0A1 LEU 99 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 1ao0A1 ALA 100 H 0.19 0.81 0.39 -0.55 8.40 9.24 1ao0A1 ALA 100 HA 0.04 0.05 0.78 -0.75 4.34 4.45 1ao0A1 ALA 100 HB3 0.15 0.01 -0.09 -0.04 1.41 1.44 1ao0A1 HIS 101 H 0.08 0.21 0.16 -0.55 8.41 8.31 1ao0A1 HIS 101 HA -0.17 0.41 0.97 -0.75 4.63 5.09 1ao0A1 HIS 101 HB2 0.23 -0.02 -0.15 -0.04 3.26 3.28 1ao0A1 HIS 101 HB3 0.02 -0.08 0.03 -0.04 3.20 3.12 1ao0A1 HIS 101 HD2 -0.81 0.23 -0.01 -0.04 6.97 6.32 1ao0A1 HIS 101 HE1 0.01 -0.14 -0.38 -0.04 7.75 7.19 1ao0A1 ASN 102 H -0.14 0.60 0.26 -0.55 8.53 8.70 1ao0A1 ASN 102 HA -0.24 0.12 0.52 -0.75 4.76 4.40 1ao0A1 ASN 102 HB2 -0.04 0.05 -0.13 -0.04 2.88 2.71 1ao0A1 ASN 102 HB3 -0.06 -0.06 0.09 -0.04 2.79 2.71 1ao0A1 ASN 102 HD21 -0.16 -0.01 0.07 -0.04 7.03 6.89 1ao0A1 ASN 102 HD22 -0.16 -0.11 0.17 -0.04 7.74 7.60 1ao0A1 GLY 103 H -0.41 0.27 0.18 -0.55 8.43 7.92 1ao0A1 GLY 103 HA2 -0.12 0.18 0.25 -0.51 4.01 3.81 1ao0A1 GLY 103 HA3 -0.09 0.14 0.71 -0.51 4.01 4.26 1ao0A1 ASN 104 H 0.19 0.43 0.27 -0.55 8.53 8.88 1ao0A1 ASN 104 HA 0.24 0.03 0.57 -0.75 4.76 4.84 1ao0A1 ASN 104 HB2 0.03 -0.08 -0.36 -0.04 2.88 2.43 1ao0A1 ASN 104 HB3 0.09 0.04 -0.02 -0.04 2.79 2.87 1ao0A1 ASN 104 HD21 0.06 0.08 -0.17 -0.04 7.03 6.96 1ao0A1 ASN 104 HD22 0.06 0.37 -0.13 -0.04 7.74 7.99 1ao0A1 LEU 105 H 0.16 0.13 0.13 -0.55 8.37 8.25 1ao0A1 LEU 105 HA 0.18 0.23 0.73 -0.75 4.35 4.74 1ao0A1 LEU 105 HB2 0.05 -0.05 0.24 -0.04 1.64 1.84 1ao0A1 LEU 105 HB3 0.06 -0.03 0.13 -0.04 1.64 1.76 1ao0A1 LEU 105 HG 0.02 -0.07 -0.07 -0.04 1.64 1.48 1ao0A1 LEU 105 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1ao0A1 LEU 105 HD23 0.08 0.03 -0.34 -0.04 0.89 0.63 1ao0A1 VAL 106 H 0.14 0.59 0.50 -0.55 8.24 8.93 1ao0A1 VAL 106 HA 0.01 0.14 0.56 -0.75 4.13 4.09 1ao0A1 VAL 106 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 1ao0A1 VAL 106 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 1ao0A1 VAL 106 HG23 -0.26 0.01 0.12 -0.04 0.95 0.77 1ao0A1 ASN 107 H 0.11 0.12 -0.18 -0.55 8.53 8.04 1ao0A1 ASN 107 HA 0.11 0.17 0.85 -0.75 4.76 5.15 1ao0A1 ASN 107 HB2 -0.07 0.00 0.16 -0.04 2.88 2.93 1ao0A1 ASN 107 HB3 0.25 0.04 -0.02 -0.04 2.79 3.02 1ao0A1 ASN 107 HD21 0.03 0.46 0.21 -0.04 7.03 7.69 1ao0A1 ASN 107 HD22 -0.02 0.00 0.04 -0.04 7.74 7.71 1ao0A1 ALA 108 H 0.03 0.35 -0.22 -0.55 8.40 8.01 1ao0A1 ALA 108 HA -0.03 0.03 0.20 -0.75 4.34 3.78 1ao0A1 ALA 108 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1ao0A1 THR 109 H -0.03 0.12 -0.27 -0.55 8.28 7.55 1ao0A1 THR 109 HA -0.08 0.09 0.42 -0.75 4.39 4.06 1ao0A1 THR 109 HB -0.03 -0.10 -0.07 -0.04 4.32 4.08 1ao0A1 THR 109 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 1ao0A1 GLN 110 H -0.05 0.09 -0.14 -0.55 8.47 7.83 1ao0A1 GLN 110 HA -0.06 0.03 0.41 -0.75 4.36 3.99 1ao0A1 GLN 110 HB2 -0.08 0.21 0.22 -0.04 2.15 2.45 1ao0A1 GLN 110 HB3 -0.09 0.05 -0.01 -0.04 2.02 1.93 1ao0A1 GLN 110 HG2 -0.12 0.03 0.04 -0.04 2.40 2.31 1ao0A1 GLN 110 HG3 -0.12 -0.08 0.06 -0.04 2.39 2.20 1ao0A1 GLN 110 HE21 -0.93 0.02 0.02 -0.04 6.97 6.04 1ao0A1 GLN 110 HE22 -0.30 -0.09 0.04 -0.04 7.69 7.30 1ao0A1 LEU 111 H -0.04 0.40 -0.18 -0.55 8.37 8.00 1ao0A1 LEU 111 HA -0.02 0.02 0.12 -0.75 4.35 3.73 1ao0A1 LEU 111 HB2 -0.03 0.01 -0.01 -0.04 1.64 1.56 1ao0A1 LEU 111 HB3 0.01 0.01 -0.07 -0.04 1.64 1.54 1ao0A1 LEU 111 HG -0.03 0.01 -0.05 -0.04 1.64 1.54 1ao0A1 LEU 111 HD13 -0.02 0.07 -0.24 -0.04 0.93 0.70 1ao0A1 LEU 111 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1ao0A1 LYS 112 H -0.09 0.52 -0.31 -0.55 8.42 7.99 1ao0A1 LYS 112 HA -0.11 -0.01 0.39 -0.75 4.32 3.84 1ao0A1 LYS 112 HB2 -0.18 0.14 0.22 -0.04 1.87 2.00 1ao0A1 LYS 112 HB3 -0.28 -0.02 0.03 -0.04 1.79 1.48 1ao0A1 LYS 112 HG2 -1.24 -0.05 -0.02 -0.04 1.46 0.10 1ao0A1 LYS 112 HG3 -0.36 0.04 -0.00 -0.04 1.46 1.09 1ao0A1 LYS 112 HD2 -0.25 -0.00 -0.08 -0.04 1.69 1.31 1ao0A1 LYS 112 HD3 -0.52 0.02 -0.07 -0.04 1.68 1.07 1ao0A1 LYS 112 HE2 -0.43 -0.05 -0.17 -0.04 2.99 2.30 1ao0A1 LYS 112 HE3 -0.20 -0.09 -0.18 -0.04 2.99 2.48 1ao0A1 GLN 113 H -0.03 0.53 0.01 -0.55 8.47 8.43 1ao0A1 GLN 113 HA 0.03 0.01 0.32 -0.75 4.36 3.96 1ao0A1 GLN 113 HB2 -0.01 0.13 0.16 -0.04 2.15 2.38 1ao0A1 GLN 113 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 1ao0A1 GLN 113 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 1ao0A1 GLN 113 HG3 -0.03 0.10 0.12 -0.04 2.39 2.54 1ao0A1 GLN 113 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.86 1ao0A1 GLN 113 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1ao0A1 GLN 114 H 0.01 0.49 -0.11 -0.55 8.47 8.31 1ao0A1 GLN 114 HA 0.01 0.02 0.57 -0.75 4.36 4.21 1ao0A1 GLN 114 HB2 0.01 0.09 0.11 -0.04 2.15 2.32 1ao0A1 GLN 114 HB3 0.00 -0.01 0.04 -0.04 2.02 2.02 1ao0A1 GLN 114 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 1ao0A1 GLN 114 HG3 -0.02 0.18 0.03 -0.04 2.39 2.53 1ao0A1 GLN 114 HE21 -0.06 -0.01 -0.08 -0.04 6.97 6.77 1ao0A1 GLN 114 HE22 -0.05 -0.03 -0.09 -0.04 7.69 7.47 1ao0A1 LEU 115 H 0.10 0.71 -0.12 -0.55 8.37 8.52 1ao0A1 LEU 115 HA 0.04 0.03 0.13 -0.75 4.35 3.80 1ao0A1 LEU 115 HB2 0.38 0.13 0.17 -0.04 1.64 2.27 1ao0A1 LEU 115 HB3 0.20 -0.09 -0.00 -0.04 1.64 1.71 1ao0A1 LEU 115 HG 0.08 -0.02 -0.02 -0.04 1.64 1.65 1ao0A1 LEU 115 HD13 0.25 -0.02 -0.10 -0.04 0.93 1.01 1ao0A1 LEU 115 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.73 1ao0A1 GLU 116 H 0.15 0.50 -0.22 -0.55 8.60 8.49 1ao0A1 GLU 116 HA 0.10 0.18 0.50 -0.75 4.29 4.32 1ao0A1 GLU 116 HB2 0.12 0.05 0.15 -0.04 2.09 2.37 1ao0A1 GLU 116 HB3 0.08 -0.04 0.06 -0.04 1.99 2.05 1ao0A1 GLU 116 HG2 0.20 0.12 0.08 -0.04 2.34 2.69 1ao0A1 GLU 116 HG3 0.50 -0.05 -0.05 -0.04 2.34 2.70 1ao0A1 ASN 117 H 0.04 0.67 -0.04 -0.55 8.53 8.66 1ao0A1 ASN 117 HA 0.01 -0.00 0.35 -0.75 4.76 4.36 1ao0A1 ASN 117 HB2 0.01 0.13 0.25 -0.04 2.88 3.23 1ao0A1 ASN 117 HB3 0.00 -0.08 0.09 -0.04 2.79 2.76 1ao0A1 ASN 117 HD21 0.00 -0.10 -0.05 -0.04 7.03 6.84 1ao0A1 ASN 117 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.62 1ao0A1 GLN 118 H 0.01 0.45 -0.23 -0.55 8.47 8.15 1ao0A1 GLN 118 HA -0.02 0.06 0.66 -0.75 4.36 4.31 1ao0A1 GLN 118 HB2 -0.03 0.06 -0.02 -0.04 2.15 2.12 1ao0A1 GLN 118 HB3 -0.04 -0.05 0.11 -0.04 2.02 2.00 1ao0A1 GLN 118 HG2 -0.01 -0.06 -0.02 -0.04 2.40 2.26 1ao0A1 GLN 118 HG3 -0.00 0.25 0.01 -0.04 2.39 2.61 1ao0A1 GLN 118 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.91 1ao0A1 GLN 118 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 1ao0A1 GLY 119 H -0.01 0.41 -0.55 -0.55 8.43 7.73 1ao0A1 GLY 119 HA2 -0.03 0.03 0.21 -0.51 4.01 3.70 1ao0A1 GLY 119 HA3 -0.05 0.05 0.40 -0.51 4.01 3.90 1ao0A1 SER 120 H -0.08 0.61 0.16 -0.55 8.46 8.60 1ao0A1 SER 120 HA -0.32 0.04 0.67 -0.75 4.49 4.13 1ao0A1 SER 120 HB2 -0.13 0.09 -0.23 -0.04 3.95 3.64 1ao0A1 SER 120 HB3 -0.66 -0.08 -0.13 -0.04 3.93 3.01 1ao0A1 ILE 121 H -0.21 0.17 0.15 -0.55 8.25 7.81 1ao0A1 ILE 121 HA 0.00 0.17 0.78 -0.75 4.18 4.38 1ao0A1 ILE 121 HB -0.03 -0.04 0.05 -0.04 1.89 1.82 1ao0A1 ILE 121 HG12 -0.03 0.10 -0.13 -0.04 1.49 1.39 1ao0A1 ILE 121 HG13 -0.05 0.02 0.00 -0.04 1.21 1.15 1ao0A1 ILE 121 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 1ao0A1 ILE 121 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1ao0A1 PHE 122 H 0.22 0.21 0.03 -0.55 8.34 8.25 1ao0A1 PHE 122 HA 0.08 0.11 0.86 -0.75 4.62 4.92 1ao0A1 PHE 122 HB2 0.04 0.02 0.06 -0.04 3.15 3.23 1ao0A1 PHE 122 HB3 0.01 0.09 -0.01 -0.04 3.06 3.11 1ao0A1 PHE 122 HD2 -0.06 -0.01 -0.14 -0.04 7.28 7.03 1ao0A1 PHE 122 HE2 -0.12 0.04 -0.21 -0.04 7.38 7.05 1ao0A1 PHE 122 HZ 0.12 0.01 -0.09 -0.04 7.32 7.32 1ao0A1 GLN 123 H 0.17 0.04 0.18 -0.55 8.47 8.32 1ao0A1 GLN 123 HA 0.10 0.22 0.90 -0.75 4.36 4.83 1ao0A1 GLN 123 HB2 0.11 -0.01 -0.02 -0.04 2.15 2.19 1ao0A1 GLN 123 HB3 0.08 0.00 0.06 -0.04 2.02 2.12 1ao0A1 GLN 123 HG2 0.08 0.05 -0.32 -0.04 2.40 2.17 1ao0A1 GLN 123 HG3 0.11 0.06 -0.11 -0.04 2.39 2.41 1ao0A1 GLN 123 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 1ao0A1 GLN 123 HE22 0.07 0.05 -0.06 -0.04 7.69 7.71 1ao0A1 THR 124 H 0.14 -0.04 0.10 -0.55 8.28 7.93 1ao0A1 THR 124 HA 0.05 0.23 0.71 -0.75 4.39 4.63 1ao0A1 THR 124 HB 0.02 0.05 -0.01 -0.04 4.32 4.35 1ao0A1 THR 124 HG23 0.05 0.02 -0.04 -0.04 1.22 1.21 1ao0A1 SER 125 H 0.03 0.17 0.05 -0.55 8.46 8.16 1ao0A1 SER 125 HA -0.00 0.23 0.74 -0.75 4.49 4.71 1ao0A1 SER 125 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 1ao0A1 SER 125 HB3 0.02 0.07 0.05 -0.04 3.93 4.02 1ao0A1 SER 126 H 0.03 0.03 -0.16 -0.55 8.46 7.82 1ao0A1 SER 126 HA 0.04 0.19 0.38 -0.75 4.49 4.34 1ao0A1 SER 126 HB2 0.05 -0.03 0.04 -0.04 3.95 3.98 1ao0A1 SER 126 HB3 0.02 0.16 0.05 -0.04 3.93 4.12 1ao0A1 ASP 127 H 0.09 0.24 0.18 -0.55 8.40 8.36 1ao0A1 ASP 127 HA 0.00 0.11 0.45 -0.75 4.63 4.44 1ao0A1 ASP 127 HB2 0.25 0.03 0.05 -0.04 2.71 3.00 1ao0A1 ASP 127 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 1ao0A1 THR 128 H 0.13 0.12 -0.25 -0.55 8.28 7.72 1ao0A1 THR 128 HA 0.20 0.06 0.08 -0.75 4.39 3.98 1ao0A1 THR 128 HB 0.08 0.04 -0.03 -0.04 4.32 4.37 1ao0A1 THR 128 HG23 0.13 0.07 -0.25 -0.04 1.22 1.13 1ao0A1 GLU 129 H 0.06 0.25 -0.70 -0.55 8.60 7.67 1ao0A1 GLU 129 HA 0.11 0.08 0.12 -0.75 4.29 3.85 1ao0A1 GLU 129 HB2 0.10 -0.07 -0.01 -0.04 2.09 2.07 1ao0A1 GLU 129 HB3 0.12 0.10 -0.08 -0.04 1.99 2.09 1ao0A1 GLU 129 HG2 -0.15 0.04 -0.04 -0.04 2.34 2.16 1ao0A1 GLU 129 HG3 0.25 0.04 -0.03 -0.04 2.34 2.56 1ao0A1 VAL 130 H 0.02 0.23 -0.13 -0.55 8.24 7.81 1ao0A1 VAL 130 HA 0.21 0.07 0.45 -0.75 4.13 4.10 1ao0A1 VAL 130 HB -0.03 0.11 0.13 -0.04 2.12 2.30 1ao0A1 VAL 130 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.74 1ao0A1 VAL 130 HG23 -0.15 0.01 0.00 -0.04 0.95 0.77 1ao0A1 LEU 131 H -0.08 0.35 -0.30 -0.55 8.37 7.79 1ao0A1 LEU 131 HA -0.19 0.04 0.19 -0.75 4.35 3.63 1ao0A1 LEU 131 HB2 -0.50 -0.06 -0.09 -0.04 1.64 0.96 1ao0A1 LEU 131 HB3 -0.31 0.19 -0.05 -0.04 1.64 1.43 1ao0A1 LEU 131 HG -0.34 0.02 -0.45 -0.04 1.64 0.83 1ao0A1 LEU 131 HD13 -0.41 -0.00 -0.13 -0.04 0.93 0.35 1ao0A1 LEU 131 HD23 -1.07 -0.01 -0.20 -0.04 0.89 -0.44 1ao0A1 ALA 132 H -0.09 0.32 -0.33 -0.55 8.40 7.75 1ao0A1 ALA 132 HA -0.16 -0.01 0.33 -0.75 4.34 3.75 1ao0A1 ALA 132 HB3 -0.30 0.05 0.01 -0.04 1.41 1.12 1ao0A1 HIS 133 H 0.00 0.49 -0.25 -0.55 8.41 8.10 1ao0A1 HIS 133 HA -0.20 0.02 0.41 -0.75 4.63 4.10 1ao0A1 HIS 133 HB2 0.02 0.07 0.16 -0.04 3.26 3.48 1ao0A1 HIS 133 HB3 -0.11 -0.01 -0.01 -0.04 3.20 3.03 1ao0A1 HIS 133 HD2 -0.34 -0.05 -0.23 -0.04 6.97 6.31 1ao0A1 HIS 133 HE1 -1.05 0.19 -0.30 -0.04 7.75 6.54 1ao0A1 LEU 134 H 0.01 0.55 -0.05 -0.55 8.37 8.33 1ao0A1 LEU 134 HA -0.02 0.06 0.19 -0.75 4.35 3.82 1ao0A1 LEU 134 HB2 -0.10 0.03 -0.03 -0.04 1.64 1.50 1ao0A1 LEU 134 HB3 -0.07 -0.00 -0.09 -0.04 1.64 1.44 1ao0A1 LEU 134 HG -0.02 0.12 -0.12 -0.04 1.64 1.57 1ao0A1 LEU 134 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 1ao0A1 LEU 134 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 1ao0A1 ILE 135 H -0.11 0.49 -0.40 -0.55 8.25 7.68 1ao0A1 ILE 135 HA -0.11 0.01 0.17 -0.75 4.18 3.51 1ao0A1 ILE 135 HB -0.13 0.12 0.01 -0.04 1.89 1.85 1ao0A1 ILE 135 HG12 -0.16 -0.10 -0.27 -0.04 1.49 0.91 1ao0A1 ILE 135 HG13 -0.18 0.09 -0.09 -0.04 1.21 0.99 1ao0A1 ILE 135 HG23 -0.11 -0.04 -0.27 -0.04 0.93 0.47 1ao0A1 ILE 135 HD13 -0.19 -0.05 -0.22 -0.04 0.88 0.39 1ao0A1 LYS 136 H -0.10 0.39 -0.34 -0.55 8.42 7.80 1ao0A1 LYS 136 HA -0.09 -0.02 0.29 -0.75 4.32 3.74 1ao0A1 LYS 136 HB2 -0.15 -0.01 0.08 -0.04 1.87 1.74 1ao0A1 LYS 136 HB3 -0.16 0.05 0.19 -0.04 1.79 1.82 1ao0A1 LYS 136 HG2 -0.16 -0.05 -0.03 -0.04 1.46 1.18 1ao0A1 LYS 136 HG3 -0.12 0.03 -0.22 -0.04 1.46 1.11 1ao0A1 LYS 136 HD2 -0.09 0.03 0.02 -0.04 1.69 1.62 1ao0A1 LYS 136 HD3 -0.11 -0.04 -0.03 -0.04 1.68 1.46 1ao0A1 LYS 136 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.81 1ao0A1 LYS 136 HE3 -0.08 0.03 -0.05 -0.04 2.99 2.85 1ao0A1 ARG 137 H -0.10 0.54 -0.04 -0.55 8.46 8.30 1ao0A1 ARG 137 HA -0.06 0.03 0.40 -0.75 4.34 3.96 1ao0A1 ARG 137 HB2 -0.06 0.01 0.10 -0.04 1.90 1.91 1ao0A1 ARG 137 HB3 -0.06 -0.06 0.11 -0.04 1.80 1.75 1ao0A1 ARG 137 HG2 -0.13 -0.01 -0.03 -0.04 1.67 1.45 1ao0A1 ARG 137 HG3 -0.17 0.01 0.07 -0.04 1.67 1.53 1ao0A1 ARG 137 HD2 -0.24 -0.09 -0.05 -0.04 3.22 2.80 1ao0A1 ARG 137 HD3 -0.08 -0.04 -0.07 -0.04 3.22 2.99 1ao0A1 SER 138 H -0.03 0.77 -0.26 -0.55 8.46 8.39 1ao0A1 SER 138 HA 0.02 0.03 0.78 -0.75 4.49 4.57 1ao0A1 SER 138 HB2 -0.02 0.23 -0.07 -0.04 3.95 4.05 1ao0A1 SER 138 HB3 -0.02 0.35 -0.03 -0.04 3.93 4.20 1ao0A1 GLY 139 H 0.07 0.08 0.09 -0.55 8.43 8.12 1ao0A1 GLY 139 HA2 -0.01 0.10 0.12 -0.51 4.01 3.71 1ao0A1 GLY 139 HA3 -0.06 -0.04 0.26 -0.51 4.01 3.66 1ao0A1 HIS 140 H 0.46 0.02 -0.15 -0.55 8.41 8.20 1ao0A1 HIS 140 HA 0.04 0.02 0.07 -0.75 4.63 4.01 1ao0A1 HIS 140 HB2 -0.01 0.07 -0.20 -0.04 3.26 3.08 1ao0A1 HIS 140 HB3 0.03 -0.17 -0.01 -0.04 3.20 3.01 1ao0A1 HIS 140 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.85 1ao0A1 HIS 140 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 1ao0A1 PHE 141 H 0.26 0.02 0.13 -0.55 8.34 8.20 1ao0A1 PHE 141 HA 0.01 0.18 0.26 -0.75 4.62 4.32 1ao0A1 PHE 141 HB2 0.00 0.03 0.12 -0.04 3.15 3.27 1ao0A1 PHE 141 HB3 0.02 -0.11 0.14 -0.04 3.06 3.07 1ao0A1 PHE 141 HD2 -0.00 0.01 -0.00 -0.04 7.28 7.24 1ao0A1 PHE 141 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.32 1ao0A1 PHE 141 HZ -0.00 0.00 -0.01 -0.04 7.32 7.26 1ao0A1 THR 142 H 0.07 -0.03 -0.03 -0.55 8.28 7.75 1ao0A1 THR 142 HA -0.31 0.30 0.79 -0.75 4.39 4.41 1ao0A1 THR 142 HB -0.10 -0.08 0.03 -0.04 4.32 4.13 1ao0A1 THR 142 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1ao0A1 LEU 143 H -0.14 0.19 0.10 -0.55 8.37 7.98 1ao0A1 LEU 143 HA -0.11 0.21 0.24 -0.75 4.35 3.95 1ao0A1 LEU 143 HB2 -0.11 0.12 0.05 -0.04 1.64 1.66 1ao0A1 LEU 143 HB3 -0.10 -0.08 0.05 -0.04 1.64 1.47 1ao0A1 LEU 143 HG -0.10 -0.03 -0.31 -0.04 1.64 1.16 1ao0A1 LEU 143 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.70 1ao0A1 LEU 143 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67 1ao0A1 LYS 144 H -0.09 0.09 -0.14 -0.55 8.42 7.72 1ao0A1 LYS 144 HA -0.09 0.09 0.22 -0.75 4.32 3.79 1ao0A1 LYS 144 HB2 -0.07 0.04 0.03 -0.04 1.87 1.83 1ao0A1 LYS 144 HB3 -0.06 -0.07 0.04 -0.04 1.79 1.65 1ao0A1 LYS 144 HG2 -0.05 0.02 -0.21 -0.04 1.46 1.18 1ao0A1 LYS 144 HG3 -0.05 0.04 -0.07 -0.04 1.46 1.34 1ao0A1 LYS 144 HD2 -0.03 0.06 -0.09 -0.04 1.69 1.58 1ao0A1 LYS 144 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.53 1ao0A1 LYS 144 HE2 -0.01 -0.08 -0.08 -0.04 2.99 2.78 1ao0A1 LYS 144 HE3 -0.01 0.03 -0.12 -0.04 2.99 2.85 1ao0A1 ASP 145 H -0.08 0.03 -0.59 -0.55 8.40 7.22 1ao0A1 ASP 145 HA -0.15 0.04 0.02 -0.75 4.63 3.79 1ao0A1 ASP 145 HB2 -0.02 0.06 0.00 -0.04 2.71 2.71 1ao0A1 ASP 145 HB3 -0.18 0.02 -0.07 -0.04 2.70 2.43 1ao0A1 GLN 146 H -0.13 0.56 -0.05 -0.55 8.47 8.30 1ao0A1 GLN 146 HA -0.19 -0.04 0.37 -0.75 4.36 3.74 1ao0A1 GLN 146 HB2 -0.11 -0.07 0.08 -0.04 2.15 2.02 1ao0A1 GLN 146 HB3 -0.10 0.09 -0.04 -0.04 2.02 1.93 1ao0A1 GLN 146 HG2 0.00 0.05 -0.13 -0.04 2.40 2.28 1ao0A1 GLN 146 HG3 -0.00 -0.10 -0.18 -0.04 2.39 2.06 1ao0A1 GLN 146 HE21 -0.06 -0.14 -0.10 -0.04 6.97 6.63 1ao0A1 GLN 146 HE22 -0.00 0.21 -0.12 -0.04 7.69 7.74 1ao0A1 ILE 147 H -0.16 0.79 -0.21 -0.55 8.25 8.12 1ao0A1 ILE 147 HA -0.21 0.03 0.37 -0.75 4.18 3.63 1ao0A1 ILE 147 HB -0.15 0.18 0.07 -0.04 1.89 1.95 1ao0A1 ILE 147 HG12 -0.19 -0.04 -0.13 -0.04 1.49 1.09 1ao0A1 ILE 147 HG13 -0.15 0.03 -0.12 -0.04 1.21 0.93 1ao0A1 ILE 147 HG23 -0.23 -0.02 -0.26 -0.04 0.93 0.37 1ao0A1 ILE 147 HD13 -0.12 -0.03 -0.23 -0.04 0.88 0.46 1ao0A1 LYS 148 H -0.16 0.62 0.01 -0.55 8.42 8.33 1ao0A1 LYS 148 HA -0.19 -0.02 0.19 -0.75 4.32 3.54 1ao0A1 LYS 148 HB2 -0.12 0.05 0.07 -0.04 1.87 1.83 1ao0A1 LYS 148 HB3 -0.00 0.00 -0.03 -0.04 1.79 1.72 1ao0A1 LYS 148 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.30 1ao0A1 LYS 148 HG3 -0.07 0.22 -0.08 -0.04 1.46 1.48 1ao0A1 LYS 148 HD2 0.00 -0.05 -0.14 -0.04 1.69 1.46 1ao0A1 LYS 148 HD3 -0.03 -0.08 -0.15 -0.04 1.68 1.38 1ao0A1 LYS 148 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1ao0A1 LYS 148 HE3 0.10 0.16 -0.05 -0.04 2.99 3.15 1ao0A1 ASN 149 H -0.24 0.61 -0.30 -0.55 8.53 8.05 1ao0A1 ASN 149 HA -0.06 -0.02 0.28 -0.75 4.76 4.21 1ao0A1 ASN 149 HB2 -0.41 -0.07 0.04 -0.04 2.88 2.40 1ao0A1 ASN 149 HB3 -0.27 0.15 0.09 -0.04 2.79 2.72 1ao0A1 ASN 149 HD21 0.09 -0.02 -0.05 -0.04 7.03 7.00 1ao0A1 ASN 149 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 1ao0A1 SER 150 H -0.16 0.51 -0.28 -0.55 8.46 7.98 1ao0A1 SER 150 HA -0.09 0.00 0.18 -0.75 4.49 3.82 1ao0A1 SER 150 HB2 -0.21 0.01 0.10 -0.04 3.95 3.81 1ao0A1 SER 150 HB3 -0.17 -0.15 -0.07 -0.04 3.93 3.51 1ao0A1 LEU 151 H -0.23 0.72 -0.28 -0.55 8.37 8.03 1ao0A1 LEU 151 HA -0.34 -0.10 -0.01 -0.75 4.35 3.14 1ao0A1 LEU 151 HB2 -0.47 0.23 0.11 -0.04 1.64 1.47 1ao0A1 LEU 151 HB3 -0.70 -0.07 -0.05 -0.04 1.64 0.78 1ao0A1 LEU 151 HG -0.41 0.18 -0.16 -0.04 1.64 1.21 1ao0A1 LEU 151 HD13 -0.85 -0.03 -0.24 -0.04 0.93 -0.23 1ao0A1 LEU 151 HD23 -0.42 -0.04 -0.19 -0.04 0.89 0.20 1ao0A1 SER 152 H -0.04 0.48 -0.21 -0.55 8.46 8.15 1ao0A1 SER 152 HA 0.19 -0.02 0.10 -0.75 4.49 4.00 1ao0A1 SER 152 HB2 0.09 -0.11 0.15 -0.04 3.95 4.05 1ao0A1 SER 152 HB3 0.13 0.06 0.16 -0.04 3.93 4.25 1ao0A1 MET 153 H -0.03 0.56 -0.66 -0.55 8.47 7.80 1ao0A1 MET 153 HA 0.02 0.09 0.83 -0.75 4.52 4.71 1ao0A1 MET 153 HB2 -0.04 0.07 0.00 -0.04 2.15 2.14 1ao0A1 MET 153 HB3 -0.01 -0.14 0.08 -0.04 2.03 1.91 1ao0A1 MET 153 HG2 0.00 -0.06 -0.12 -0.04 2.63 2.41 1ao0A1 MET 153 HG3 -0.02 0.33 -0.02 -0.04 2.56 2.81 1ao0A1 MET 153 HE3 -0.03 0.02 -0.23 -0.04 2.10 1.83 1ao0A1 LEU 154 H -0.02 0.86 0.14 -0.55 8.37 8.80 1ao0A1 LEU 154 HA 0.00 -0.08 0.52 -0.75 4.35 4.04 1ao0A1 LEU 154 HB2 -0.24 0.05 -0.01 -0.04 1.64 1.41 1ao0A1 LEU 154 HB3 -0.14 -0.17 -0.08 -0.04 1.64 1.21 1ao0A1 LEU 154 HG -0.20 0.32 -0.02 -0.04 1.64 1.70 1ao0A1 LEU 154 HD13 -0.53 -0.04 -0.17 -0.04 0.93 0.15 1ao0A1 LEU 154 HD23 -0.13 -0.04 -0.19 -0.04 0.89 0.49 1ao0A1 LYS 155 H 0.12 0.01 0.17 -0.55 8.42 8.17 1ao0A1 LYS 155 HA 0.23 0.27 0.83 -0.75 4.32 4.90 1ao0A1 LYS 155 HB2 0.29 -0.20 0.09 -0.04 1.87 2.02 1ao0A1 LYS 155 HB3 0.22 0.04 0.07 -0.04 1.79 2.08 1ao0A1 LYS 155 HG2 0.15 0.12 -0.36 -0.04 1.46 1.32 1ao0A1 LYS 155 HG3 0.32 -0.04 -0.05 -0.04 1.46 1.65 1ao0A1 LYS 155 HD2 0.27 -0.07 -0.01 -0.04 1.69 1.85 1ao0A1 LYS 155 HD3 0.18 0.01 0.06 -0.04 1.68 1.90 1ao0A1 LYS 155 HE2 0.11 0.18 -0.27 -0.04 2.99 2.97 1ao0A1 LYS 155 HE3 0.11 -0.05 -0.06 -0.04 2.99 2.95 1ao0A1 GLY 156 H 0.23 0.30 0.16 -0.55 8.43 8.58 1ao0A1 GLY 156 HA2 0.32 0.05 0.31 -0.51 4.01 4.18 1ao0A1 GLY 156 HA3 0.27 0.13 1.16 -0.51 4.01 5.06 1ao0A1 ALA 157 H 0.34 0.56 0.38 -0.55 8.40 9.13 1ao0A1 ALA 157 HA -0.03 0.06 0.89 -0.75 4.34 4.51 1ao0A1 ALA 157 HB3 0.10 -0.02 0.20 -0.04 1.41 1.64 1ao0A1 TYR 158 H -0.20 0.11 0.19 -0.55 8.29 7.84 1ao0A1 TYR 158 HA 0.08 0.20 0.63 -0.75 4.56 4.72 1ao0A1 TYR 158 HB2 -0.85 0.06 -0.21 -0.04 3.06 2.01 1ao0A1 TYR 158 HB3 -0.04 0.07 -0.37 -0.04 2.98 2.61 1ao0A1 TYR 158 HD2 0.20 0.01 -0.51 -0.04 7.15 6.81 1ao0A1 TYR 158 HE2 0.18 0.07 -0.29 -0.04 6.85 6.76 1ao0A1 ALA 159 H -0.05 0.67 0.36 -0.55 8.40 8.83 1ao0A1 ALA 159 HA 0.08 0.30 0.91 -0.75 4.34 4.88 1ao0A1 ALA 159 HB3 0.00 0.00 0.14 -0.04 1.41 1.51 1ao0A1 PHE 160 H 0.25 0.59 0.29 -0.55 8.34 8.91 1ao0A1 PHE 160 HA 0.15 0.33 1.06 -0.75 4.62 5.40 1ao0A1 PHE 160 HB2 0.09 0.03 0.04 -0.04 3.15 3.27 1ao0A1 PHE 160 HB3 0.03 0.02 -0.17 -0.04 3.06 2.89 1ao0A1 PHE 160 HD2 0.06 0.10 -0.21 -0.04 7.28 7.19 1ao0A1 PHE 160 HE2 -0.50 -0.05 -0.23 -0.04 7.38 6.56 1ao0A1 PHE 160 HZ -0.54 -0.05 -0.24 -0.04 7.32 6.44 1ao0A1 LEU 161 H 0.25 0.66 0.29 -0.55 8.37 9.02 1ao0A1 LEU 161 HA 0.12 0.22 0.92 -0.75 4.35 4.85 1ao0A1 LEU 161 HB2 0.15 -0.04 0.10 -0.04 1.64 1.80 1ao0A1 LEU 161 HB3 0.12 0.02 -0.08 -0.04 1.64 1.66 1ao0A1 LEU 161 HG 0.10 -0.04 -0.26 -0.04 1.64 1.40 1ao0A1 LEU 161 HD13 0.09 0.01 -0.28 -0.04 0.93 0.70 1ao0A1 LEU 161 HD23 0.07 0.02 -0.06 -0.04 0.89 0.87 1ao0A1 ILE 162 H 0.06 0.71 0.37 -0.55 8.25 8.84 1ao0A1 ILE 162 HA 0.06 0.34 1.19 -0.75 4.18 5.02 1ao0A1 ILE 162 HB -0.03 -0.05 0.06 -0.04 1.89 1.83 1ao0A1 ILE 162 HG12 -0.08 0.02 -0.16 -0.04 1.49 1.22 1ao0A1 ILE 162 HG13 0.03 -0.12 -0.75 -0.04 1.21 0.33 1ao0A1 ILE 162 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.73 1ao0A1 ILE 162 HD13 -0.19 -0.00 -0.24 -0.04 0.88 0.41 1ao0A1 MET 163 H 0.06 0.74 0.42 -0.55 8.47 9.16 1ao0A1 MET 163 HA 0.01 0.09 0.35 -0.75 4.52 4.22 1ao0A1 MET 163 HB2 0.17 0.21 0.26 -0.04 2.15 2.76 1ao0A1 MET 163 HB3 0.13 -0.01 -0.12 -0.04 2.03 1.99 1ao0A1 MET 163 HG2 0.15 -0.06 -0.18 -0.04 2.63 2.50 1ao0A1 MET 163 HG3 0.15 -0.02 -0.28 -0.04 2.56 2.37 1ao0A1 MET 163 HE3 0.13 0.02 -0.40 -0.04 2.10 1.81 1ao0A1 THR 164 H 0.05 0.56 0.33 -0.55 8.28 8.67 1ao0A1 THR 164 HA 0.06 0.36 0.86 -0.75 4.39 4.92 1ao0A1 THR 164 HB 0.02 0.01 0.20 -0.04 4.32 4.50 1ao0A1 THR 164 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 1ao0A1 GLU 165 H 0.07 0.21 0.16 -0.55 8.60 8.49 1ao0A1 GLU 165 HA 0.14 -0.03 0.04 -0.75 4.29 3.69 1ao0A1 GLU 165 HB2 0.06 -0.02 0.09 -0.04 2.09 2.18 1ao0A1 GLU 165 HB3 0.09 0.25 -0.11 -0.04 1.99 2.18 1ao0A1 GLU 165 HG2 0.05 0.21 0.04 -0.04 2.34 2.61 1ao0A1 GLU 165 HG3 0.07 -0.10 -0.32 -0.04 2.34 1.95 1ao0A1 THR 166 H 0.06 -0.04 -0.39 -0.55 8.28 7.36 1ao0A1 THR 166 HA 0.24 0.25 0.87 -0.75 4.39 4.99 1ao0A1 THR 166 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 1ao0A1 THR 166 HG23 0.06 0.01 -0.08 -0.04 1.22 1.17 1ao0A1 GLU 167 H -0.13 0.14 0.08 -0.55 8.60 8.15 1ao0A1 GLU 167 HA -1.15 0.24 1.07 -0.75 4.29 3.70 1ao0A1 GLU 167 HB2 -0.22 -0.11 -0.18 -0.04 2.09 1.53 1ao0A1 GLU 167 HB3 -0.35 0.11 -0.12 -0.04 1.99 1.59 1ao0A1 GLU 167 HG2 -0.31 0.08 -0.09 -0.04 2.34 1.97 1ao0A1 GLU 167 HG3 -0.19 -0.13 -0.63 -0.04 2.34 1.34 1ao0A1 MET 168 H -0.78 0.84 0.42 -0.55 8.47 8.40 1ao0A1 MET 168 HA -0.08 0.27 1.16 -0.75 4.52 5.12 1ao0A1 MET 168 HB2 0.26 -0.03 -0.10 -0.04 2.15 2.24 1ao0A1 MET 168 HB3 -0.09 -0.05 0.05 -0.04 2.03 1.90 1ao0A1 MET 168 HG2 0.02 -0.03 -0.36 -0.04 2.63 2.23 1ao0A1 MET 168 HG3 0.08 0.13 -0.00 -0.04 2.56 2.73 1ao0A1 MET 168 HE3 0.19 -0.02 -0.29 -0.04 2.10 1.94 1ao0A1 ILE 169 H -0.04 0.88 0.40 -0.55 8.25 8.95 1ao0A1 ILE 169 HA -0.08 0.36 1.08 -0.75 4.18 4.79 1ao0A1 ILE 169 HB -0.07 -0.03 0.02 -0.04 1.89 1.77 1ao0A1 ILE 169 HG12 -0.09 0.07 0.04 -0.04 1.49 1.47 1ao0A1 ILE 169 HG13 -0.14 0.02 -0.26 -0.04 1.21 0.78 1ao0A1 ILE 169 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.69 1ao0A1 ILE 169 HD13 -0.11 -0.02 -0.18 -0.04 0.88 0.53 1ao0A1 VAL 170 H -0.01 0.57 0.40 -0.55 8.24 8.65 1ao0A1 VAL 170 HA 0.09 0.33 1.02 -0.75 4.13 4.81 1ao0A1 VAL 170 HB 0.03 -0.09 0.08 -0.04 2.12 2.10 1ao0A1 VAL 170 HG13 0.08 0.01 -0.11 -0.04 0.97 0.90 1ao0A1 VAL 170 HG23 0.03 -0.00 -0.21 -0.04 0.95 0.72 1ao0A1 ALA 171 H 0.18 0.51 0.32 -0.55 8.40 8.87 1ao0A1 ALA 171 HA 0.23 0.30 0.93 -0.75 4.34 5.04 1ao0A1 ALA 171 HB3 0.11 0.00 -0.14 -0.04 1.41 1.34 1ao0A1 LEU 172 H 0.35 0.54 0.27 -0.55 8.37 8.98 1ao0A1 LEU 172 HA 0.10 0.24 1.15 -0.75 4.35 5.08 1ao0A1 LEU 172 HB2 0.06 -0.04 -0.09 -0.04 1.64 1.54 1ao0A1 LEU 172 HB3 0.06 0.09 -0.00 -0.04 1.64 1.75 1ao0A1 LEU 172 HG -0.06 0.03 -0.05 -0.04 1.64 1.52 1ao0A1 LEU 172 HD13 -0.05 -0.02 0.08 -0.04 0.93 0.89 1ao0A1 LEU 172 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.62 1ao0A1 ASP 173 H -0.40 0.47 0.36 -0.55 8.40 8.29 1ao0A1 ASP 173 HA -0.46 0.20 0.47 -0.75 4.63 4.09 1ao0A1 ASP 173 HB2 -0.54 0.18 0.21 -0.04 2.71 2.51 1ao0A1 ASP 173 HB3 -1.70 0.03 0.23 -0.04 2.70 1.22 1ao0A1 PRO 174 HA -0.16 0.03 -0.19 -0.51 4.44 3.60 1ao0A1 PRO 174 HB2 -0.09 0.09 0.15 -0.04 2.28 2.39 1ao0A1 PRO 174 HB3 -0.21 0.08 0.11 -0.04 2.02 1.97 1ao0A1 PRO 174 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1ao0A1 PRO 174 HG3 0.06 0.12 0.09 -0.04 2.03 2.27 1ao0A1 PRO 174 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 1ao0A1 PRO 174 HD3 0.23 0.19 0.20 -0.04 3.65 4.22 1ao0A1 ASN 175 H -0.14 0.01 -0.52 -0.55 8.53 7.34 1ao0A1 ASN 175 HA -0.10 0.31 0.88 -0.75 4.76 5.09 1ao0A1 ASN 175 HB2 -0.16 -0.18 -0.09 -0.04 2.88 2.41 1ao0A1 ASN 175 HB3 -0.13 0.10 0.08 -0.04 2.79 2.80 1ao0A1 ASN 175 HD21 -0.04 0.09 0.08 -0.04 7.03 7.13 1ao0A1 ASN 175 HD22 -0.08 0.08 0.06 -0.04 7.74 7.76 1ao0A1 GLY 176 H -0.14 0.65 -0.03 -0.55 8.43 8.37 1ao0A1 GLY 176 HA2 -0.10 0.05 0.33 -0.51 4.01 3.78 1ao0A1 GLY 176 HA3 -0.09 0.08 0.36 -0.51 4.01 3.86 1ao0A1 LEU 177 H -0.15 -0.03 -0.19 -0.55 8.37 7.45 1ao0A1 LEU 177 HA -0.13 0.24 0.47 -0.75 4.35 4.18 1ao0A1 LEU 177 HB2 -0.17 -0.13 0.14 -0.04 1.64 1.44 1ao0A1 LEU 177 HB3 -0.19 -0.04 0.05 -0.04 1.64 1.41 1ao0A1 LEU 177 HG -0.25 0.16 -0.09 -0.04 1.64 1.42 1ao0A1 LEU 177 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.40 1ao0A1 LEU 177 HD23 -0.60 -0.01 0.05 -0.04 0.89 0.29 1ao0A1 ARG 178 H -0.09 0.01 -0.03 -0.55 8.46 7.80 1ao0A1 ARG 178 HA -0.07 0.18 0.99 -0.75 4.34 4.69 1ao0A1 ARG 178 HB2 -0.06 -0.08 -0.00 -0.04 1.90 1.71 1ao0A1 ARG 178 HB3 -0.06 0.18 -0.02 -0.04 1.80 1.86 1ao0A1 ARG 178 HG2 -0.07 -0.15 -0.08 -0.04 1.67 1.32 1ao0A1 ARG 178 HG3 -0.10 0.03 -0.16 -0.04 1.67 1.40 1ao0A1 ARG 178 HD2 -0.09 0.11 0.08 -0.04 3.22 3.27 1ao0A1 ARG 178 HD3 -0.08 -0.14 -0.55 -0.04 3.22 2.41 1ao0A1 PRO 179 HA -0.01 0.07 0.33 -0.51 4.44 4.32 1ao0A1 PRO 179 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 1ao0A1 PRO 179 HB3 -0.05 -0.04 0.15 -0.04 2.02 2.03 1ao0A1 PRO 179 HG2 -0.02 0.42 0.25 -0.04 2.03 2.63 1ao0A1 PRO 179 HG3 -0.04 -0.07 0.18 -0.04 2.03 2.06 1ao0A1 PRO 179 HD2 -0.04 0.08 0.19 -0.04 3.68 3.87 1ao0A1 PRO 179 HD3 -0.05 0.06 0.32 -0.04 3.65 3.95 1ao0A1 LEU 180 H 0.03 0.25 0.24 -0.55 8.37 8.34 1ao0A1 LEU 180 HA 0.02 0.18 0.63 -0.75 4.35 4.43 1ao0A1 LEU 180 HB2 0.02 0.11 -0.25 -0.04 1.64 1.47 1ao0A1 LEU 180 HB3 0.04 -0.04 0.07 -0.04 1.64 1.66 1ao0A1 LEU 180 HG 0.05 -0.02 -0.13 -0.04 1.64 1.50 1ao0A1 LEU 180 HD13 0.03 0.03 -0.15 -0.04 0.93 0.79 1ao0A1 LEU 180 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 1ao0A1 SER 181 H 0.07 0.55 0.32 -0.55 8.46 8.85 1ao0A1 SER 181 HA 0.12 0.11 1.18 -0.75 4.49 5.14 1ao0A1 SER 181 HB2 0.41 -0.02 -0.14 -0.04 3.95 4.15 1ao0A1 SER 181 HB3 0.35 0.06 0.04 -0.04 3.93 4.34 1ao0A1 ILE 182 H -0.00 0.67 0.43 -0.55 8.25 8.80 1ao0A1 ILE 182 HA 0.15 0.38 1.06 -0.75 4.18 5.02 1ao0A1 ILE 182 HB -0.05 -0.09 0.07 -0.04 1.89 1.77 1ao0A1 ILE 182 HG12 0.05 0.01 -0.15 -0.04 1.49 1.36 1ao0A1 ILE 182 HG13 0.05 -0.17 -0.36 -0.04 1.21 0.68 1ao0A1 ILE 182 HG23 0.11 0.02 -0.04 -0.04 0.93 0.98 1ao0A1 ILE 182 HD13 0.01 0.01 -0.22 -0.04 0.88 0.64 1ao0A1 GLY 183 H -0.07 0.60 0.46 -0.55 8.43 8.87 1ao0A1 GLY 183 HA2 -0.48 0.20 0.97 -0.51 4.01 4.19 1ao0A1 GLY 183 HA3 -1.07 -0.06 0.06 -0.51 4.01 2.44 1ao0A1 MET 184 H -0.25 0.61 0.29 -0.55 8.47 8.56 1ao0A1 MET 184 HA -0.20 0.41 0.95 -0.75 4.52 4.93 1ao0A1 MET 184 HB2 -0.14 -0.05 0.14 -0.04 2.15 2.05 1ao0A1 MET 184 HB3 -0.17 0.15 -0.02 -0.04 2.03 1.95 1ao0A1 MET 184 HG2 -0.19 -0.09 -0.21 -0.04 2.63 2.09 1ao0A1 MET 184 HG3 -0.17 0.00 -0.04 -0.04 2.56 2.30 1ao0A1 MET 184 HE3 -0.42 -0.00 -0.09 -0.04 2.10 1.54 1ao0A1 MET 185 H -0.04 0.47 -0.10 -0.55 8.47 8.25 1ao0A1 MET 185 HA 0.00 0.23 0.72 -0.75 4.52 4.72 1ao0A1 MET 185 HB2 0.13 -0.06 0.03 -0.04 2.15 2.20 1ao0A1 MET 185 HB3 0.11 0.00 0.03 -0.04 2.03 2.13 1ao0A1 MET 185 HG2 0.10 0.23 -0.29 -0.04 2.63 2.62 1ao0A1 MET 185 HG3 0.11 -0.10 -0.39 -0.04 2.56 2.14 1ao0A1 MET 185 HE3 0.23 0.01 -0.06 -0.04 2.10 2.24 1ao0A1 GLY 186 H -0.04 0.21 -0.11 -0.55 8.43 7.95 1ao0A1 GLY 186 HA2 -0.04 0.05 0.38 -0.51 4.01 3.89 1ao0A1 GLY 186 HA3 -0.04 0.04 0.69 -0.51 4.01 4.18 1ao0A1 ASP 187 H -0.04 0.16 0.29 -0.55 8.40 8.25 1ao0A1 ASP 187 HA -0.11 0.18 0.64 -0.75 4.63 4.59 1ao0A1 ASP 187 HB2 -0.01 0.01 0.14 -0.04 2.71 2.81 1ao0A1 ASP 187 HB3 0.01 0.01 0.13 -0.04 2.70 2.82 1ao0A1 ALA 188 H -0.03 0.34 -0.08 -0.55 8.40 8.08 1ao0A1 ALA 188 HA 0.11 0.22 0.65 -0.75 4.34 4.57 1ao0A1 ALA 188 HB3 0.11 0.01 -0.01 -0.04 1.41 1.47 1ao0A1 TYR 189 H 0.32 0.45 0.40 -0.55 8.29 8.90 1ao0A1 TYR 189 HA 0.03 0.34 1.00 -0.75 4.56 5.18 1ao0A1 TYR 189 HB2 0.17 -0.07 0.16 -0.04 3.06 3.28 1ao0A1 TYR 189 HB3 0.07 -0.03 -0.04 -0.04 2.98 2.94 1ao0A1 TYR 189 HD2 0.07 0.01 -0.00 -0.04 7.15 7.19 1ao0A1 TYR 189 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1ao0A1 VAL 190 H 0.10 0.59 0.40 -0.55 8.24 8.79 1ao0A1 VAL 190 HA 0.01 0.33 1.23 -0.75 4.13 4.96 1ao0A1 VAL 190 HB 0.12 -0.11 -0.20 -0.04 2.12 1.89 1ao0A1 VAL 190 HG13 0.04 0.01 -0.20 -0.04 0.97 0.77 1ao0A1 VAL 190 HG23 0.12 0.02 -0.50 -0.04 0.95 0.55 1ao0A1 VAL 191 H -0.26 0.77 0.39 -0.55 8.24 8.59 1ao0A1 VAL 191 HA 0.14 0.44 1.13 -0.75 4.13 5.08 1ao0A1 VAL 191 HB -0.02 -0.07 0.03 -0.04 2.12 2.02 1ao0A1 VAL 191 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.81 1ao0A1 VAL 191 HG23 0.07 -0.01 -0.33 -0.04 0.95 0.64 1ao0A1 ALA 192 H 0.01 0.48 0.33 -0.55 8.40 8.68 1ao0A1 ALA 192 HA -0.06 0.38 1.03 -0.75 4.34 4.93 1ao0A1 ALA 192 HB3 -0.29 -0.01 -0.06 -0.04 1.41 1.00 1ao0A1 SER 193 H -0.01 0.44 0.34 -0.55 8.46 8.69 1ao0A1 SER 193 HA -0.01 0.22 0.63 -0.75 4.49 4.57 1ao0A1 SER 193 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 1ao0A1 SER 193 HB3 -0.02 0.10 0.14 -0.04 3.93 4.12 1ao0A1 GLU 194 H -0.07 0.16 -0.11 -0.55 8.60 8.03 1ao0A1 GLU 194 HA -0.04 0.20 0.57 -0.75 4.29 4.28 1ao0A1 GLU 194 HB2 -0.00 0.00 0.01 -0.04 2.09 2.06 1ao0A1 GLU 194 HB3 -0.01 -0.17 0.07 -0.04 1.99 1.84 1ao0A1 GLU 194 HG2 0.01 0.17 0.05 -0.04 2.34 2.53 1ao0A1 GLU 194 HG3 0.01 0.03 -0.17 -0.04 2.34 2.17 1ao0A1 THR 195 H -0.03 0.18 0.08 -0.55 8.28 7.97 1ao0A1 THR 195 HA -0.37 0.16 0.15 -0.75 4.39 3.57 1ao0A1 THR 195 HB 0.27 0.06 0.05 -0.04 4.32 4.66 1ao0A1 THR 195 HG23 0.18 0.04 0.05 -0.04 1.22 1.45 1ao0A1 CYS 196 H -0.03 0.04 -0.26 -0.55 8.50 7.70 1ao0A1 CYS 196 HA 0.03 0.11 0.19 -0.75 4.58 4.15 1ao0A1 CYS 196 HB2 -0.01 0.08 0.03 -0.04 2.97 3.03 1ao0A1 CYS 196 HB3 -0.02 -0.08 -0.07 -0.04 2.97 2.76 1ao0A1 ALA 197 H -0.06 0.15 -0.43 -0.55 8.40 7.51 1ao0A1 ALA 197 HA 0.03 0.05 0.09 -0.75 4.34 3.75 1ao0A1 ALA 197 HB3 0.06 0.03 -0.02 -0.04 1.41 1.44 1ao0A1 PHE 198 H -0.01 0.57 -0.50 -0.55 8.34 7.84 1ao0A1 PHE 198 HA 0.17 -0.02 0.23 -0.75 4.62 4.25 1ao0A1 PHE 198 HB2 0.12 0.07 0.05 -0.04 3.15 3.35 1ao0A1 PHE 198 HB3 0.12 0.19 -0.24 -0.04 3.06 3.08 1ao0A1 PHE 198 HD2 0.19 -0.01 -0.21 -0.04 7.28 7.21 1ao0A1 PHE 198 HE2 0.10 -0.04 -0.40 -0.04 7.38 6.99 1ao0A1 PHE 198 HZ 0.02 0.12 -0.65 -0.04 7.32 6.78 1ao0A1 ASP 199 H 0.22 0.23 0.03 -0.55 8.40 8.33 1ao0A1 ASP 199 HA 0.11 0.05 0.47 -0.75 4.63 4.51 1ao0A1 ASP 199 HB2 0.06 0.11 0.21 -0.04 2.71 3.05 1ao0A1 ASP 199 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 1ao0A1 VAL 200 H 0.07 0.52 -0.22 -0.55 8.24 8.07 1ao0A1 VAL 200 HA 0.02 0.01 0.14 -0.75 4.13 3.55 1ao0A1 VAL 200 HB 0.04 0.08 -0.11 -0.04 2.12 2.08 1ao0A1 VAL 200 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1ao0A1 VAL 200 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 1ao0A1 VAL 201 H 0.13 0.33 -0.29 -0.55 8.24 7.86 1ao0A1 VAL 201 HA 0.04 0.18 0.93 -0.75 4.13 4.52 1ao0A1 VAL 201 HB 0.13 -0.09 0.08 -0.04 2.12 2.20 1ao0A1 VAL 201 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 1ao0A1 VAL 201 HG23 0.32 0.06 -0.08 -0.04 0.95 1.21 1ao0A1 GLY 202 H 0.10 0.46 -0.09 -0.55 8.43 8.36 1ao0A1 GLY 202 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 1ao0A1 GLY 202 HA3 0.06 0.06 0.70 -0.51 4.01 4.32 1ao0A1 ALA 203 H 0.18 0.43 0.00 -0.55 8.40 8.46 1ao0A1 ALA 203 HA 0.03 0.24 0.68 -0.75 4.34 4.53 1ao0A1 ALA 203 HB3 0.15 -0.06 -0.18 -0.04 1.41 1.28 1ao0A1 THR 204 H -0.08 0.69 0.32 -0.55 8.28 8.66 1ao0A1 THR 204 HA -0.01 0.09 0.82 -0.75 4.39 4.54 1ao0A1 THR 204 HB -0.09 -0.04 0.21 -0.04 4.32 4.36 1ao0A1 THR 204 HG23 -0.02 0.09 -0.10 -0.04 1.22 1.16 1ao0A1 TYR 205 H 0.10 0.12 0.09 -0.55 8.29 8.05 1ao0A1 TYR 205 HA -0.33 0.02 0.43 -0.75 4.56 3.93 1ao0A1 TYR 205 HB2 0.07 -0.04 0.09 -0.04 3.06 3.15 1ao0A1 TYR 205 HB3 0.01 0.03 0.10 -0.04 2.98 3.08 1ao0A1 TYR 205 HD2 0.17 0.01 -0.14 -0.04 7.15 7.15 1ao0A1 TYR 205 HE2 0.11 0.01 -0.11 -0.04 6.85 6.82 1ao0A1 LEU 206 H -0.66 0.50 0.43 -0.55 8.37 8.09 1ao0A1 LEU 206 HA -0.17 0.16 0.83 -0.75 4.35 4.41 1ao0A1 LEU 206 HB2 -0.21 -0.04 -0.06 -0.04 1.64 1.28 1ao0A1 LEU 206 HB3 -0.21 -0.08 0.08 -0.04 1.64 1.39 1ao0A1 LEU 206 HG -0.07 -0.02 -0.11 -0.04 1.64 1.40 1ao0A1 LEU 206 HD13 -0.08 0.01 0.04 -0.04 0.93 0.86 1ao0A1 LEU 206 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1ao0A1 ARG 207 H -0.50 0.37 0.36 -0.55 8.46 8.14 1ao0A1 ARG 207 HA -0.39 0.06 0.44 -0.75 4.34 3.69 1ao0A1 ARG 207 HB2 -0.02 0.02 0.15 -0.04 1.90 2.01 1ao0A1 ARG 207 HB3 -0.05 0.17 0.10 -0.04 1.80 1.98 1ao0A1 ARG 207 HG2 -0.08 -0.07 -0.39 -0.04 1.67 1.09 1ao0A1 ARG 207 HG3 -0.07 -0.05 -0.27 -0.04 1.67 1.25 1ao0A1 ARG 207 HD2 0.00 0.05 -0.04 -0.04 3.22 3.19 1ao0A1 ARG 207 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.08 1ao0A1 GLU 208 H 0.09 0.15 0.17 -0.55 8.60 8.46 1ao0A1 GLU 208 HA 0.09 0.06 0.94 -0.75 4.29 4.62 1ao0A1 GLU 208 HB2 0.09 0.02 0.08 -0.04 2.09 2.24 1ao0A1 GLU 208 HB3 0.09 0.18 0.24 -0.04 1.99 2.46 1ao0A1 GLU 208 HG2 0.29 -0.09 0.11 -0.04 2.34 2.61 1ao0A1 GLU 208 HG3 0.17 0.06 0.10 -0.04 2.34 2.62 1ao0A1 VAL 209 H 0.05 0.34 0.20 -0.55 8.24 8.28 1ao0A1 VAL 209 HA 0.03 0.04 0.58 -0.75 4.13 4.02 1ao0A1 VAL 209 HB 0.05 0.03 0.03 -0.04 2.12 2.19 1ao0A1 VAL 209 HG13 0.06 0.01 -0.23 -0.04 0.97 0.77 1ao0A1 VAL 209 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 1ao0A1 GLU 210 H 0.01 0.08 0.00 -0.55 8.60 8.15 1ao0A1 GLU 210 HA -0.01 0.15 0.45 -0.75 4.29 4.12 1ao0A1 GLU 210 HB2 -0.02 -0.09 0.06 -0.04 2.09 2.00 1ao0A1 GLU 210 HB3 -0.04 0.14 -0.07 -0.04 1.99 1.97 1ao0A1 GLU 210 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 1ao0A1 GLU 210 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.27 1ao0A1 PRO 211 HA -0.08 0.08 0.42 -0.51 4.44 4.35 1ao0A1 PRO 211 HB2 -0.11 0.15 -0.16 -0.04 2.28 2.11 1ao0A1 PRO 211 HB3 -0.11 -0.17 -0.29 -0.04 2.02 1.41 1ao0A1 PRO 211 HG2 -0.11 0.02 -0.08 -0.04 2.03 1.81 1ao0A1 PRO 211 HG3 -0.09 0.06 -0.05 -0.04 2.03 1.90 1ao0A1 PRO 211 HD2 -0.07 0.09 0.13 -0.04 3.68 3.79 1ao0A1 PRO 211 HD3 -0.05 0.15 0.21 -0.04 3.65 3.92 1ao0A1 GLY 212 H -0.15 0.59 -0.11 -0.55 8.43 8.22 1ao0A1 GLY 212 HA2 -1.10 -0.01 0.31 -0.51 4.01 2.70 1ao0A1 GLY 212 HA3 -0.47 0.19 0.72 -0.51 4.01 3.93 1ao0A1 GLU 213 H -0.08 0.53 -0.02 -0.55 8.60 8.48 1ao0A1 GLU 213 HA -0.05 0.17 0.94 -0.75 4.29 4.60 1ao0A1 GLU 213 HB2 -0.03 -0.02 -0.05 -0.04 2.09 1.95 1ao0A1 GLU 213 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 1ao0A1 GLU 213 HG2 0.05 0.05 -0.17 -0.04 2.34 2.23 1ao0A1 GLU 213 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1ao0A1 MET 214 H 0.11 0.39 0.35 -0.55 8.47 8.78 1ao0A1 MET 214 HA 0.17 0.27 1.07 -0.75 4.52 5.28 1ao0A1 MET 214 HB2 0.35 -0.02 -0.21 -0.04 2.15 2.23 1ao0A1 MET 214 HB3 0.19 0.06 0.02 -0.04 2.03 2.26 1ao0A1 MET 214 HG2 0.02 0.00 -0.32 -0.04 2.63 2.29 1ao0A1 MET 214 HG3 0.02 0.05 -0.04 -0.04 2.56 2.55 1ao0A1 MET 214 HE3 -0.05 -0.01 -0.11 -0.04 2.10 1.89 1ao0A1 LEU 215 H 0.04 0.70 0.43 -0.55 8.37 8.99 1ao0A1 LEU 215 HA -0.03 0.40 1.11 -0.75 4.35 5.07 1ao0A1 LEU 215 HB2 -0.03 -0.10 0.11 -0.04 1.64 1.58 1ao0A1 LEU 215 HB3 -0.08 0.03 0.03 -0.04 1.64 1.58 1ao0A1 LEU 215 HG 0.03 -0.01 -0.15 -0.04 1.64 1.47 1ao0A1 LEU 215 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1ao0A1 LEU 215 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1ao0A1 ILE 216 H -0.10 0.67 0.39 -0.55 8.25 8.66 1ao0A1 ILE 216 HA -0.14 0.24 0.88 -0.75 4.18 4.40 1ao0A1 ILE 216 HB -0.10 -0.03 0.17 -0.04 1.89 1.88 1ao0A1 ILE 216 HG12 -0.09 -0.09 -0.05 -0.04 1.49 1.22 1ao0A1 ILE 216 HG13 -0.08 0.11 -0.04 -0.04 1.21 1.16 1ao0A1 ILE 216 HG23 -0.16 -0.01 -0.13 -0.04 0.93 0.59 1ao0A1 ILE 216 HD13 -0.04 0.00 -0.28 -0.04 0.88 0.52 1ao0A1 ILE 217 H -0.28 0.91 0.38 -0.55 8.25 8.70 1ao0A1 ILE 217 HA -0.34 0.37 1.14 -0.75 4.18 4.60 1ao0A1 ILE 217 HB -0.25 -0.01 0.12 -0.04 1.89 1.70 1ao0A1 ILE 217 HG12 -0.55 0.02 -0.06 -0.04 1.49 0.86 1ao0A1 ILE 217 HG13 -0.32 -0.02 -0.31 -0.04 1.21 0.53 1ao0A1 ILE 217 HG23 -0.21 -0.01 -0.06 -0.04 0.93 0.61 1ao0A1 ILE 217 HD13 -0.09 0.00 -0.19 -0.04 0.88 0.56 1ao0A1 ASN 218 H -0.30 0.59 0.41 -0.55 8.53 8.68 1ao0A1 ASN 218 HA -1.13 0.15 0.78 -0.75 4.76 3.80 1ao0A1 ASN 218 HB2 -0.17 0.01 0.23 -0.04 2.88 2.90 1ao0A1 ASN 218 HB3 -0.37 0.07 -0.09 -0.04 2.79 2.36 1ao0A1 ASN 218 HD21 -0.11 0.03 -0.20 -0.04 7.03 6.72 1ao0A1 ASN 218 HD22 -0.18 -0.01 -0.27 -0.04 7.74 7.24 1ao0A1 ASP 219 H 0.13 0.26 0.20 -0.55 8.40 8.44 1ao0A1 ASP 219 HA 0.41 0.08 0.05 -0.75 4.63 4.41 1ao0A1 ASP 219 HB2 0.17 0.01 0.12 -0.04 2.71 2.97 1ao0A1 ASP 219 HB3 0.16 0.04 0.13 -0.04 2.70 2.99 1ao0A1 GLU 220 H 0.04 -0.02 -0.55 -0.55 8.60 7.52 1ao0A1 GLU 220 HA 0.07 0.23 0.91 -0.75 4.29 4.75 1ao0A1 GLU 220 HB2 0.01 -0.03 -0.03 -0.04 2.09 2.00 1ao0A1 GLU 220 HB3 0.03 0.01 0.15 -0.04 1.99 2.14 1ao0A1 GLU 220 HG2 0.03 0.00 -0.00 -0.04 2.34 2.33 1ao0A1 GLU 220 HG3 0.05 0.13 -0.08 -0.04 2.34 2.41 1ao0A1 GLY 221 H 0.02 0.34 0.17 -0.55 8.43 8.41 1ao0A1 GLY 221 HA2 0.14 0.06 0.20 -0.51 4.01 3.91 1ao0A1 GLY 221 HA3 0.05 0.22 0.90 -0.51 4.01 4.66 1ao0A1 MET 222 H -0.10 0.22 0.24 -0.55 8.47 8.28 1ao0A1 MET 222 HA -0.29 0.37 1.27 -0.75 4.52 5.11 1ao0A1 MET 222 HB2 -1.11 -0.04 0.01 -0.04 2.15 0.97 1ao0A1 MET 222 HB3 -0.35 -0.00 0.10 -0.04 2.03 1.73 1ao0A1 MET 222 HG2 -0.16 0.03 -0.32 -0.04 2.63 2.13 1ao0A1 MET 222 HG3 -0.28 -0.02 -0.07 -0.04 2.56 2.15 1ao0A1 MET 222 HE3 0.03 0.00 -0.10 -0.04 2.10 2.00 1ao0A1 LYS 223 H -0.14 0.66 0.41 -0.55 8.42 8.80 1ao0A1 LYS 223 HA -0.05 0.15 0.83 -0.75 4.32 4.50 1ao0A1 LYS 223 HB2 -0.07 -0.04 0.11 -0.04 1.87 1.84 1ao0A1 LYS 223 HB3 -0.04 0.06 0.12 -0.04 1.79 1.90 1ao0A1 LYS 223 HG2 -0.03 0.06 0.05 -0.04 1.46 1.50 1ao0A1 LYS 223 HG3 -0.06 -0.03 -0.46 -0.04 1.46 0.87 1ao0A1 LYS 223 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.49 1ao0A1 LYS 223 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1ao0A1 LYS 223 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1ao0A1 LYS 223 HE3 -0.02 0.02 -0.12 -0.04 2.99 2.83 1ao0A1 SER 224 H -0.02 0.17 0.20 -0.55 8.46 8.26 1ao0A1 SER 224 HA -0.01 0.40 1.09 -0.75 4.49 5.21 1ao0A1 SER 224 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 1ao0A1 SER 224 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.96 1ao0A1 GLU 225 H 0.03 0.39 0.28 -0.55 8.60 8.75 1ao0A1 GLU 225 HA 0.02 0.05 0.71 -0.75 4.29 4.31 1ao0A1 GLU 225 HB2 0.01 -0.03 -0.46 -0.04 2.09 1.57 1ao0A1 GLU 225 HB3 0.05 -0.00 -0.05 -0.04 1.99 1.94 1ao0A1 GLU 225 HG2 0.03 0.11 0.01 -0.04 2.34 2.46 1ao0A1 GLU 225 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 1ao0A1 ARG 226 H 0.02 0.11 0.15 -0.55 8.46 8.18 1ao0A1 ARG 226 HA -0.05 0.26 0.96 -0.75 4.34 4.76 1ao0A1 ARG 226 HB2 -0.01 -0.04 -0.05 -0.04 1.90 1.75 1ao0A1 ARG 226 HB3 -0.09 -0.02 -0.09 -0.04 1.80 1.56 1ao0A1 ARG 226 HG2 -0.02 -0.08 0.00 -0.04 1.67 1.54 1ao0A1 ARG 226 HG3 -0.04 0.03 -0.02 -0.04 1.67 1.60 1ao0A1 ARG 226 HD2 -0.10 0.17 0.03 -0.04 3.22 3.29 1ao0A1 ARG 226 HD3 -0.04 -0.09 -0.14 -0.04 3.22 2.92 1ao0A1 PHE 227 H -0.35 0.40 0.25 -0.55 8.34 8.08 1ao0A1 PHE 227 HA 0.01 0.13 0.71 -0.75 4.62 4.71 1ao0A1 PHE 227 HB2 0.01 0.06 0.11 -0.04 3.15 3.29 1ao0A1 PHE 227 HB3 0.01 -0.01 -0.28 -0.04 3.06 2.74 1ao0A1 PHE 227 HD2 0.06 -0.00 -0.32 -0.04 7.28 6.97 1ao0A1 PHE 227 HE2 0.19 0.11 -0.19 -0.04 7.38 7.45 1ao0A1 PHE 227 HZ 0.21 0.05 -0.31 -0.04 7.32 7.22 1ao0A1 SER 228 H -0.29 0.11 0.04 -0.55 8.46 7.76 1ao0A1 SER 228 HA -0.02 0.04 0.48 -0.75 4.49 4.24 1ao0A1 SER 228 HB2 -0.27 -0.04 -0.16 -0.04 3.95 3.43 1ao0A1 SER 228 HB3 -0.21 0.06 0.18 -0.04 3.93 3.91 1ao0A1 MET 229 H -0.03 0.13 0.06 -0.55 8.47 8.09 1ao0A1 MET 229 HA -0.06 0.06 0.42 -0.75 4.52 4.19 1ao0A1 MET 229 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.18 1ao0A1 MET 229 HB3 -0.02 0.03 -0.01 -0.04 2.03 1.99 1ao0A1 MET 229 HG2 -0.01 -0.00 -0.02 -0.04 2.63 2.56 1ao0A1 MET 229 HG3 -0.00 0.02 0.00 -0.04 2.56 2.53 1ao0A1 MET 229 HE3 -0.02 0.01 0.02 -0.04 2.10 2.07 1ao0A1 ASN 230 H -0.03 0.01 -0.07 -0.55 8.53 7.90 1ao0A1 ASN 230 HA -0.03 0.12 0.73 -0.75 4.76 4.82 1ao0A1 ASN 230 HB2 -0.01 0.06 0.06 -0.04 2.88 2.94 1ao0A1 ASN 230 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1ao0A1 ASN 230 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.97 1ao0A1 ASN 230 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.68 1ao0A1 ILE 231 H -0.04 0.19 0.22 -0.55 8.25 8.06 1ao0A1 ILE 231 HA -0.07 0.17 0.79 -0.75 4.18 4.31 1ao0A1 ILE 231 HB -0.10 0.15 0.10 -0.04 1.89 2.00 1ao0A1 ILE 231 HG12 -0.06 -0.03 0.09 -0.04 1.49 1.45 1ao0A1 ILE 231 HG13 -0.07 -0.13 -0.27 -0.04 1.21 0.69 1ao0A1 ILE 231 HG23 -0.11 0.06 -0.16 -0.04 0.93 0.69 1ao0A1 ILE 231 HD13 -0.08 -0.01 -0.00 -0.04 0.88 0.75 1ao0A1 ASN 232 H -0.07 0.42 0.02 -0.55 8.53 8.36 1ao0A1 ASN 232 HA -0.05 0.12 0.76 -0.75 4.76 4.84 1ao0A1 ASN 232 HB2 -0.03 0.03 -0.04 -0.04 2.88 2.80 1ao0A1 ASN 232 HB3 -0.04 -0.02 0.02 -0.04 2.79 2.72 1ao0A1 ASN 232 HD21 -0.03 -0.04 -0.13 -0.04 7.03 6.80 1ao0A1 ASN 232 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.64 1ao0A1 ARG 233 H -0.10 0.12 -0.06 -0.55 8.46 7.86 1ao0A1 ARG 233 HA -0.15 0.10 0.40 -0.75 4.34 3.93 1ao0A1 ARG 233 HB2 -0.22 -0.01 0.12 -0.04 1.90 1.74 1ao0A1 ARG 233 HB3 -0.21 -0.10 0.12 -0.04 1.80 1.57 1ao0A1 ARG 233 HG2 -0.56 0.02 0.05 -0.04 1.67 1.15 1ao0A1 ARG 233 HG3 -0.30 0.07 0.04 -0.04 1.67 1.45 1ao0A1 ARG 233 HD2 -0.44 -0.02 0.03 -0.04 3.22 2.74 1ao0A1 ARG 233 HD3 -1.58 -0.01 0.02 -0.04 3.22 1.61 1ao0A1 SER 234 H -0.11 0.62 0.12 -0.55 8.46 8.54 1ao0A1 SER 234 HA -0.05 0.04 -0.38 -0.75 4.49 3.34 1ao0A1 SER 234 HB2 -0.07 -0.15 -0.21 -0.04 3.95 3.48 1ao0A1 SER 234 HB3 -0.06 0.12 -0.25 -0.04 3.93 3.71 1ao0A1 ILE 235 H -0.03 0.60 0.18 -0.55 8.25 8.45 1ao0A1 ILE 235 HA -0.06 0.11 0.60 -0.75 4.18 4.08 1ao0A1 ILE 235 HB -0.00 0.07 0.20 -0.04 1.89 2.12 1ao0A1 ILE 235 HG12 0.01 0.01 0.02 -0.04 1.49 1.48 1ao0A1 ILE 235 HG13 -0.03 0.05 0.15 -0.04 1.21 1.34 1ao0A1 ILE 235 HG23 0.18 0.06 0.03 -0.04 0.93 1.16 1ao0A1 ILE 235 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 1ao0A1 CYS 236 H -0.05 0.69 0.47 -0.55 8.50 9.07 1ao0A1 CYS 236 HA -0.01 -0.05 0.71 -0.75 4.58 4.48 1ao0A1 CYS 236 HB2 -0.05 0.06 0.25 -0.04 2.97 3.18 1ao0A1 CYS 236 HB3 -0.03 0.09 0.32 -0.04 2.97 3.31 1ao0A1 SER 237 H 0.09 0.19 0.32 -0.55 8.46 8.52 1ao0A1 SER 237 HA 0.27 0.17 0.37 -0.75 4.49 4.55 1ao0A1 SER 237 HB2 0.31 -0.10 0.24 -0.04 3.95 4.36 1ao0A1 SER 237 HB3 0.38 0.01 0.05 -0.04 3.93 4.32 1ao0A1 MET 238 H 0.11 0.06 -0.08 -0.55 8.47 8.01 1ao0A1 MET 238 HA 0.25 0.13 0.42 -0.75 4.52 4.56 1ao0A1 MET 238 HB2 0.08 -0.03 0.04 -0.04 2.15 2.20 1ao0A1 MET 238 HB3 0.27 0.04 -0.01 -0.04 2.03 2.29 1ao0A1 MET 238 HG2 0.00 -0.07 0.04 -0.04 2.63 2.56 1ao0A1 MET 238 HG3 0.05 0.10 -0.00 -0.04 2.56 2.67 1ao0A1 MET 238 HE3 0.12 0.02 -0.08 -0.04 2.10 2.12 1ao0A1 GLU 239 H 0.09 0.19 -0.32 -0.55 8.60 8.01 1ao0A1 GLU 239 HA 0.16 -0.03 0.52 -0.75 4.29 4.18 1ao0A1 GLU 239 HB2 -0.08 0.27 0.14 -0.04 2.09 2.39 1ao0A1 GLU 239 HB3 -0.11 -0.01 0.09 -0.04 1.99 1.92 1ao0A1 GLU 239 HG2 -0.01 -0.14 0.11 -0.04 2.34 2.26 1ao0A1 GLU 239 HG3 -0.05 0.08 0.19 -0.04 2.34 2.53 1ao0A1 TYR 240 H 0.21 0.29 -0.39 -0.55 8.29 7.86 1ao0A1 TYR 240 HA 0.05 0.03 0.29 -0.75 4.56 4.18 1ao0A1 TYR 240 HB2 0.08 0.16 0.15 -0.04 3.06 3.42 1ao0A1 TYR 240 HB3 0.05 0.03 -0.12 -0.04 2.98 2.90 1ao0A1 TYR 240 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 1ao0A1 TYR 240 HE2 0.04 0.05 -0.06 -0.04 6.85 6.84 1ao0A1 ILE 241 H 0.25 0.28 0.09 -0.55 8.25 8.32 1ao0A1 ILE 241 HA 0.15 0.11 0.52 -0.75 4.18 4.21 1ao0A1 ILE 241 HB 0.26 -0.17 0.15 -0.04 1.89 2.09 1ao0A1 ILE 241 HG12 0.13 0.14 0.09 -0.04 1.49 1.81 1ao0A1 ILE 241 HG13 0.21 0.09 0.06 -0.04 1.21 1.54 1ao0A1 ILE 241 HG23 0.20 -0.00 -0.10 -0.04 0.93 0.98 1ao0A1 ILE 241 HD13 0.27 -0.05 -0.00 -0.04 0.88 1.06 1ao0A1 TYR 242 H 0.22 0.29 -0.22 -0.55 8.29 8.02 1ao0A1 TYR 242 HA 0.05 0.21 0.80 -0.75 4.56 4.87 1ao0A1 TYR 242 HB2 0.10 -0.04 -0.32 -0.04 3.06 2.77 1ao0A1 TYR 242 HB3 0.16 -0.04 0.05 -0.04 2.98 3.10 1ao0A1 TYR 242 HD2 0.19 -0.01 -0.05 -0.04 7.15 7.24 1ao0A1 TYR 242 HE2 0.13 -0.03 -0.06 -0.04 6.85 6.84 1ao0A1 PHE 243 H 0.21 0.54 0.22 -0.55 8.34 8.75 1ao0A1 PHE 243 HA -0.46 0.06 -0.21 -0.75 4.62 3.26 1ao0A1 PHE 243 HB2 0.10 -0.09 -0.14 -0.04 3.15 2.98 1ao0A1 PHE 243 HB3 -0.02 -0.06 -0.03 -0.04 3.06 2.92 1ao0A1 PHE 243 HD2 0.14 -0.04 -0.11 -0.04 7.28 7.23 1ao0A1 PHE 243 HE2 0.08 0.09 -0.00 -0.04 7.38 7.51 1ao0A1 PHE 243 HZ 0.13 0.17 0.08 -0.04 7.32 7.65 1ao0A1 SER 244 H 0.02 0.45 0.16 -0.55 8.46 8.55 1ao0A1 SER 244 HA 0.05 0.08 0.68 -0.75 4.49 4.55 1ao0A1 SER 244 HB2 -0.04 0.26 0.12 -0.04 3.95 4.25 1ao0A1 SER 244 HB3 -0.02 -0.14 0.13 -0.04 3.93 3.86 1ao0A1 ARG 245 H -0.02 -0.02 0.20 -0.55 8.46 8.07 1ao0A1 ARG 245 HA -0.28 0.30 0.70 -0.75 4.34 4.30 1ao0A1 ARG 245 HB2 -0.48 0.07 0.17 -0.04 1.90 1.62 1ao0A1 ARG 245 HB3 -0.15 -0.22 0.08 -0.04 1.80 1.47 1ao0A1 ARG 245 HG2 -0.21 -0.12 0.09 -0.04 1.67 1.39 1ao0A1 ARG 245 HG3 -0.45 0.12 0.12 -0.04 1.67 1.42 1ao0A1 ARG 245 HD2 -0.27 0.02 0.04 -0.04 3.22 2.97 1ao0A1 ARG 245 HD3 -0.65 0.08 0.07 -0.04 3.22 2.68 1ao0A1 PRO 246 HA 0.01 0.11 0.11 -0.51 4.44 4.15 1ao0A1 PRO 246 HB2 -0.04 0.01 0.09 -0.04 2.28 2.31 1ao0A1 PRO 246 HB3 0.08 -0.01 0.09 -0.04 2.02 2.14 1ao0A1 PRO 246 HG2 -0.05 0.03 0.10 -0.04 2.03 2.07 1ao0A1 PRO 246 HG3 -0.03 0.18 0.04 -0.04 2.03 2.18 1ao0A1 PRO 246 HD2 -0.14 0.06 0.23 -0.04 3.68 3.79 1ao0A1 PRO 246 HD3 -0.17 0.30 0.29 -0.04 3.65 4.03 1ao0A1 ASP 247 H -0.06 0.09 -0.28 -0.55 8.40 7.60 1ao0A1 ASP 247 HA 0.00 0.17 0.63 -0.75 4.63 4.69 1ao0A1 ASP 247 HB2 -0.01 0.03 0.11 -0.04 2.71 2.81 1ao0A1 ASP 247 HB3 -0.04 0.03 0.04 -0.04 2.70 2.69 1ao0A1 SER 248 H -0.03 0.49 -0.26 -0.55 8.46 8.12 1ao0A1 SER 248 HA 0.00 -0.00 0.55 -0.75 4.49 4.29 1ao0A1 SER 248 HB2 -0.03 0.32 0.16 -0.04 3.95 4.36 1ao0A1 SER 248 HB3 -0.02 -0.06 0.05 -0.04 3.93 3.87 1ao0A1 ASN 249 H -0.00 0.09 0.09 -0.55 8.53 8.15 1ao0A1 ASN 249 HA 0.01 0.31 0.64 -0.75 4.76 4.97 1ao0A1 ASN 249 HB2 -0.12 -0.09 0.07 -0.04 2.88 2.70 1ao0A1 ASN 249 HB3 -0.06 0.02 -0.44 -0.04 2.79 2.28 1ao0A1 ASN 249 HD21 -0.02 0.08 -0.05 -0.04 7.03 7.00 1ao0A1 ASN 249 HD22 -0.11 -0.06 -0.02 -0.04 7.74 7.52 1ao0A1 ILE 250 H -0.02 0.42 -0.05 -0.55 8.25 8.06 1ao0A1 ILE 250 HA -0.04 0.01 0.78 -0.75 4.18 4.17 1ao0A1 ILE 250 HB -0.64 0.11 0.11 -0.04 1.89 1.44 1ao0A1 ILE 250 HG12 -0.21 -0.02 0.01 -0.04 1.49 1.22 1ao0A1 ILE 250 HG13 -0.20 -0.08 -0.10 -0.04 1.21 0.78 1ao0A1 ILE 250 HG23 -0.25 0.01 -0.11 -0.04 0.93 0.54 1ao0A1 ILE 250 HD13 -0.69 0.04 -0.18 -0.04 0.88 0.00 1ao0A1 ASP 251 H 0.08 0.15 0.08 -0.55 8.40 8.16 1ao0A1 ASP 251 HA 0.16 0.00 0.34 -0.75 4.63 4.37 1ao0A1 ASP 251 HB2 0.22 0.12 -0.54 -0.04 2.71 2.47 1ao0A1 ASP 251 HB3 0.21 0.04 0.27 -0.04 2.70 3.17 1ao0A1 GLY 252 H -0.05 0.08 -0.29 -0.55 8.43 7.62 1ao0A1 GLY 252 HA2 -0.16 -0.03 0.22 -0.51 4.01 3.52 1ao0A1 GLY 252 HA3 -0.03 0.11 0.11 -0.51 4.01 3.69 1ao0A1 ILE 253 H 0.10 0.44 -0.97 -0.55 8.25 7.28 1ao0A1 ILE 253 HA 0.03 0.11 0.81 -0.75 4.18 4.38 1ao0A1 ILE 253 HB 0.28 0.07 0.09 -0.04 1.89 2.30 1ao0A1 ILE 253 HG12 0.01 0.00 -0.00 -0.04 1.49 1.46 1ao0A1 ILE 253 HG13 0.07 0.09 -0.02 -0.04 1.21 1.31 1ao0A1 ILE 253 HG23 0.04 0.03 -0.10 -0.04 0.93 0.86 1ao0A1 ILE 253 HD13 -0.04 0.09 -0.14 -0.04 0.88 0.75 1ao0A1 ASN 254 H 0.03 0.18 0.07 -0.55 8.53 8.27 1ao0A1 ASN 254 HA 0.03 0.09 0.53 -0.75 4.76 4.66 1ao0A1 ASN 254 HB2 0.02 0.07 0.06 -0.04 2.88 2.98 1ao0A1 ASN 254 HB3 0.02 -0.02 0.13 -0.04 2.79 2.88 1ao0A1 ASN 254 HD21 0.05 0.09 0.06 -0.04 7.03 7.20 1ao0A1 ASN 254 HD22 0.03 0.04 -0.18 -0.04 7.74 7.58 1ao0A1 VAL 255 H 0.04 0.74 0.32 -0.55 8.24 8.79 1ao0A1 VAL 255 HA 0.14 0.09 0.16 -0.75 4.13 3.77 1ao0A1 VAL 255 HB 0.02 0.05 0.07 -0.04 2.12 2.22 1ao0A1 VAL 255 HG13 0.04 0.03 -0.18 -0.04 0.97 0.81 1ao0A1 VAL 255 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.81 1ao0A1 HIS 256 H 0.11 0.34 0.07 -0.55 8.41 8.38 1ao0A1 HIS 256 HA -0.01 0.04 0.40 -0.75 4.63 4.31 1ao0A1 HIS 256 HB2 -0.02 -0.01 0.11 -0.04 3.26 3.29 1ao0A1 HIS 256 HB3 -0.01 -0.04 0.14 -0.04 3.20 3.25 1ao0A1 HIS 256 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.86 1ao0A1 HIS 256 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.61 1ao0A1 SER 257 H -0.01 0.07 -0.14 -0.55 8.46 7.82 1ao0A1 SER 257 HA -0.28 0.02 0.32 -0.75 4.49 3.79 1ao0A1 SER 257 HB2 -0.02 0.12 0.08 -0.04 3.95 4.08 1ao0A1 SER 257 HB3 -0.05 0.06 0.04 -0.04 3.93 3.94 1ao0A1 ALA 258 H -0.02 0.58 -0.25 -0.55 8.40 8.17 1ao0A1 ALA 258 HA -0.05 0.16 0.38 -0.75 4.34 4.08 1ao0A1 ALA 258 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 1ao0A1 ARG 259 H -0.03 0.53 -0.11 -0.55 8.46 8.30 1ao0A1 ARG 259 HA 0.00 0.03 0.29 -0.75 4.34 3.91 1ao0A1 ARG 259 HB2 -0.03 0.08 0.23 -0.04 1.90 2.14 1ao0A1 ARG 259 HB3 0.01 -0.23 0.05 -0.04 1.80 1.58 1ao0A1 ARG 259 HG2 0.07 0.02 0.15 -0.04 1.67 1.87 1ao0A1 ARG 259 HG3 0.07 0.08 0.18 -0.04 1.67 1.95 1ao0A1 ARG 259 HD2 0.04 -0.06 -0.11 -0.04 3.22 3.06 1ao0A1 ARG 259 HD3 0.04 -0.23 0.02 -0.04 3.22 3.01 1ao0A1 LYS 260 H -0.22 0.66 -0.18 -0.55 8.42 8.12 1ao0A1 LYS 260 HA -0.10 0.13 0.43 -0.75 4.32 4.02 1ao0A1 LYS 260 HB2 -0.45 -0.03 0.05 -0.04 1.87 1.40 1ao0A1 LYS 260 HB3 -0.21 0.16 0.12 -0.04 1.79 1.83 1ao0A1 LYS 260 HG2 -0.09 0.00 -0.01 -0.04 1.46 1.33 1ao0A1 LYS 260 HG3 -0.09 -0.09 0.15 -0.04 1.46 1.39 1ao0A1 LYS 260 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.53 1ao0A1 LYS 260 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.51 1ao0A1 LYS 260 HE2 -0.03 0.04 -0.07 -0.04 2.99 2.89 1ao0A1 LYS 260 HE3 -0.02 -0.01 -0.23 -0.04 2.99 2.70 1ao0A1 ASN 261 H -0.09 0.61 -0.15 -0.55 8.53 8.36 1ao0A1 ASN 261 HA -0.06 -0.06 0.35 -0.75 4.76 4.23 1ao0A1 ASN 261 HB2 -0.07 0.23 0.22 -0.04 2.88 3.23 1ao0A1 ASN 261 HB3 -0.06 -0.04 0.03 -0.04 2.79 2.69 1ao0A1 ASN 261 HD21 -0.05 -0.13 -0.01 -0.04 7.03 6.80 1ao0A1 ASN 261 HD22 -0.06 0.10 -0.03 -0.04 7.74 7.71 1ao0A1 LEU 262 H -0.04 0.56 -0.20 -0.55 8.37 8.14 1ao0A1 LEU 262 HA -0.02 -0.02 0.49 -0.75 4.35 4.04 1ao0A1 LEU 262 HB2 -0.00 0.21 0.15 -0.04 1.64 1.95 1ao0A1 LEU 262 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 1ao0A1 LEU 262 HG -0.03 0.26 -0.16 -0.04 1.64 1.68 1ao0A1 LEU 262 HD13 0.03 0.03 0.00 -0.04 0.93 0.95 1ao0A1 LEU 262 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.74 1ao0A1 GLY 263 H -0.02 0.45 -0.29 -0.55 8.43 8.03 1ao0A1 GLY 263 HA2 0.10 -0.04 0.45 -0.51 4.01 4.01 1ao0A1 GLY 263 HA3 0.04 0.18 0.36 -0.51 4.01 4.08 1ao0A1 LYS 264 H -0.04 0.49 -0.04 -0.55 8.42 8.27 1ao0A1 LYS 264 HA -0.11 0.05 0.39 -0.75 4.32 3.89 1ao0A1 LYS 264 HB2 -0.05 0.11 0.19 -0.04 1.87 2.07 1ao0A1 LYS 264 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.71 1ao0A1 LYS 264 HG2 -0.07 0.01 0.05 -0.04 1.46 1.41 1ao0A1 LYS 264 HG3 -0.06 0.01 0.03 -0.04 1.46 1.41 1ao0A1 LYS 264 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1ao0A1 LYS 264 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1ao0A1 LYS 264 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 1ao0A1 LYS 264 HE3 -0.05 -0.05 -0.06 -0.04 2.99 2.79 1ao0A1 MET 265 H -0.03 0.70 -0.26 -0.55 8.47 8.32 1ao0A1 MET 265 HA -0.04 -0.01 0.15 -0.75 4.52 3.87 1ao0A1 MET 265 HB2 -0.02 0.14 0.13 -0.04 2.15 2.36 1ao0A1 MET 265 HB3 -0.02 -0.17 -0.08 -0.04 2.03 1.72 1ao0A1 MET 265 HG2 -0.04 0.21 -0.03 -0.04 2.63 2.73 1ao0A1 MET 265 HG3 -0.04 0.11 0.03 -0.04 2.56 2.61 1ao0A1 MET 265 HE3 -0.04 0.00 -0.09 -0.04 2.10 1.93 1ao0A1 LEU 266 H 0.03 0.61 -0.19 -0.55 8.37 8.27 1ao0A1 LEU 266 HA 0.06 -0.07 0.34 -0.75 4.35 3.92 1ao0A1 LEU 266 HB2 0.17 0.17 0.12 -0.04 1.64 2.06 1ao0A1 LEU 266 HB3 0.36 -0.01 -0.18 -0.04 1.64 1.77 1ao0A1 LEU 266 HG 0.05 -0.02 -0.15 -0.04 1.64 1.48 1ao0A1 LEU 266 HD13 0.03 -0.04 -0.47 -0.04 0.93 0.41 1ao0A1 LEU 266 HD23 0.05 0.01 -0.26 -0.04 0.89 0.65 1ao0A1 ALA 267 H -0.12 0.54 -0.39 -0.55 8.40 7.88 1ao0A1 ALA 267 HA -0.44 -0.01 0.16 -0.75 4.34 3.28 1ao0A1 ALA 267 HB3 -0.51 0.03 0.09 -0.04 1.41 0.98 1ao0A1 GLN 268 H -0.09 0.54 -0.10 -0.55 8.47 8.28 1ao0A1 GLN 268 HA -0.06 0.03 0.30 -0.75 4.36 3.87 1ao0A1 GLN 268 HB2 -0.04 0.06 0.07 -0.04 2.15 2.20 1ao0A1 GLN 268 HB3 -0.04 -0.08 0.04 -0.04 2.02 1.89 1ao0A1 GLN 268 HG2 -0.06 -0.03 -0.02 -0.04 2.40 2.24 1ao0A1 GLN 268 HG3 -0.08 0.25 0.01 -0.04 2.39 2.54 1ao0A1 GLN 268 HE21 -0.04 -0.04 -0.07 -0.04 6.97 6.77 1ao0A1 GLN 268 HE22 -0.06 0.02 -0.07 -0.04 7.69 7.54 1ao0A1 GLU 269 H -0.02 0.41 -0.33 -0.55 8.60 8.12 1ao0A1 GLU 269 HA -0.01 0.04 0.60 -0.75 4.29 4.17 1ao0A1 GLU 269 HB2 0.02 0.10 0.07 -0.04 2.09 2.23 1ao0A1 GLU 269 HB3 0.01 -0.07 -0.06 -0.04 1.99 1.83 1ao0A1 GLU 269 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.24 1ao0A1 GLU 269 HG3 -0.01 0.17 -0.04 -0.04 2.34 2.42 1ao0A1 SER 270 H 0.02 0.63 -0.19 -0.55 8.46 8.38 1ao0A1 SER 270 HA 0.01 0.15 0.77 -0.75 4.49 4.66 1ao0A1 SER 270 HB2 0.03 -0.04 0.06 -0.04 3.95 3.96 1ao0A1 SER 270 HB3 0.03 -0.02 -0.16 -0.04 3.93 3.73 1ao0A1 ALA 271 H -0.01 0.21 -0.08 -0.55 8.40 7.97 1ao0A1 ALA 271 HA 0.06 0.01 0.67 -0.75 4.34 4.33 1ao0A1 ALA 271 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 1ao0A1 VAL 272 H 0.07 0.23 0.16 -0.55 8.24 8.15 1ao0A1 VAL 272 HA -0.07 0.11 0.39 -0.75 4.13 3.80 1ao0A1 VAL 272 HB -0.13 0.10 -0.14 -0.04 2.12 1.91 1ao0A1 VAL 272 HG13 -0.13 -0.02 -0.27 -0.04 0.97 0.52 1ao0A1 VAL 272 HG23 -0.46 -0.00 0.00 -0.04 0.95 0.45 1ao0A1 GLU 273 H -0.09 0.14 0.07 -0.55 8.60 8.17 1ao0A1 GLU 273 HA -0.00 0.18 0.81 -0.75 4.29 4.53 1ao0A1 GLU 273 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.06 1ao0A1 GLU 273 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 1ao0A1 GLU 273 HG2 0.01 0.05 -0.02 -0.04 2.34 2.33 1ao0A1 GLU 273 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.33 1ao0A1 ALA 274 H 0.03 0.36 0.20 -0.55 8.40 8.44 1ao0A1 ALA 274 HA 0.07 0.08 0.72 -0.75 4.34 4.46 1ao0A1 ALA 274 HB3 0.10 0.02 -0.41 -0.04 1.41 1.08 1ao0A1 ASP 275 H 0.05 0.73 0.35 -0.55 8.40 8.99 1ao0A1 ASP 275 HA 0.03 0.18 0.80 -0.75 4.63 4.89 1ao0A1 ASP 275 HB2 0.02 0.03 0.27 -0.04 2.71 2.99 1ao0A1 ASP 275 HB3 0.02 0.04 0.10 -0.04 2.70 2.82 1ao0A1 VAL 276 H 0.04 0.31 0.37 -0.55 8.24 8.41 1ao0A1 VAL 276 HA 0.04 0.34 0.88 -0.75 4.13 4.63 1ao0A1 VAL 276 HB -0.01 -0.02 -0.10 -0.04 2.12 1.95 1ao0A1 VAL 276 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 1ao0A1 VAL 276 HG23 -0.00 -0.03 -0.12 -0.04 0.95 0.76 1ao0A1 VAL 277 H 0.09 0.79 0.25 -0.55 8.24 8.81 1ao0A1 VAL 277 HA 0.05 0.26 1.15 -0.75 4.13 4.83 1ao0A1 VAL 277 HB 0.24 -0.02 0.01 -0.04 2.12 2.30 1ao0A1 VAL 277 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 1ao0A1 VAL 277 HG23 0.21 -0.00 -0.21 -0.04 0.95 0.90 1ao0A1 THR 278 H 0.03 0.66 0.34 -0.55 8.28 8.77 1ao0A1 THR 278 HA 0.14 0.29 1.09 -0.75 4.39 5.15 1ao0A1 THR 278 HB -0.02 -0.02 -0.03 -0.04 4.32 4.21 1ao0A1 THR 278 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1ao0A1 GLY 279 H 0.45 0.13 0.13 -0.55 8.43 8.60 1ao0A1 GLY 279 HA2 0.05 0.34 0.86 -0.51 4.01 4.75 1ao0A1 GLY 279 HA3 0.11 -0.02 0.20 -0.51 4.01 3.78 1ao0A1 VAL 280 H 0.03 0.13 0.05 -0.55 8.24 7.90 1ao0A1 VAL 280 HA 0.02 0.30 0.80 -0.75 4.13 4.50 1ao0A1 VAL 280 HB 0.02 -0.19 0.10 -0.04 2.12 2.01 1ao0A1 VAL 280 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 1ao0A1 VAL 280 HG23 -0.01 0.08 -0.17 -0.04 0.95 0.81 1ao0A1 PRO 281 HA 0.02 -0.02 0.64 -0.51 4.44 4.57 1ao0A1 PRO 281 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 1ao0A1 PRO 281 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1ao0A1 PRO 281 HG2 -0.01 -0.00 -0.05 -0.04 2.03 1.93 1ao0A1 PRO 281 HG3 -0.00 0.15 -0.03 -0.04 2.03 2.11 1ao0A1 PRO 281 HD2 0.00 0.08 -0.00 -0.04 3.68 3.72 1ao0A1 PRO 281 HD3 0.02 0.28 -0.04 -0.04 3.65 3.86 1ao0A1 ASP 282 H 0.00 0.14 0.11 -0.55 8.40 8.11 1ao0A1 ASP 282 HA 0.00 -0.02 0.47 -0.75 4.63 4.33 1ao0A1 ASP 282 HB2 -0.04 0.10 0.06 -0.04 2.71 2.79 1ao0A1 ASP 282 HB3 -0.04 0.01 0.17 -0.04 2.70 2.81 1ao0A1 SER 283 H 0.05 0.15 -0.07 -0.55 8.46 8.04 1ao0A1 SER 283 HA 0.08 0.18 0.29 -0.75 4.49 4.28 1ao0A1 SER 283 HB2 0.16 -0.08 -0.02 -0.04 3.95 3.97 1ao0A1 SER 283 HB3 0.33 0.06 0.09 -0.04 3.93 4.36 1ao0A1 SER 284 H 0.04 0.52 -0.04 -0.55 8.46 8.44 1ao0A1 SER 284 HA 0.04 0.32 0.98 -0.75 4.49 5.08 1ao0A1 SER 284 HB2 0.02 0.05 -0.05 -0.04 3.95 3.92 1ao0A1 SER 284 HB3 0.04 -0.33 -0.02 -0.04 3.93 3.58 1ao0A1 ILE 285 H 0.03 0.36 -0.16 -0.55 8.25 7.92 1ao0A1 ILE 285 HA 0.02 0.03 0.22 -0.75 4.18 3.69 1ao0A1 ILE 285 HB 0.02 0.09 0.13 -0.04 1.89 2.09 1ao0A1 ILE 285 HG12 0.04 -0.02 -0.04 -0.04 1.49 1.43 1ao0A1 ILE 285 HG13 0.08 0.07 -0.03 -0.04 1.21 1.28 1ao0A1 ILE 285 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1ao0A1 ILE 285 HD13 0.13 -0.02 -0.36 -0.04 0.88 0.58 1ao0A1 SER 286 H 0.04 0.19 -0.04 -0.55 8.46 8.10 1ao0A1 SER 286 HA 0.08 0.04 0.17 -0.75 4.49 4.02 1ao0A1 SER 286 HB2 0.04 0.09 0.07 -0.04 3.95 4.10 1ao0A1 SER 286 HB3 -0.08 0.10 0.06 -0.04 3.93 3.96 1ao0A1 ALA 287 H -0.00 0.07 -0.36 -0.55 8.40 7.57 1ao0A1 ALA 287 HA -0.02 0.27 0.33 -0.75 4.34 4.17 1ao0A1 ALA 287 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1ao0A1 ALA 288 H -0.05 0.44 -0.16 -0.55 8.40 8.09 1ao0A1 ALA 288 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1ao0A1 ALA 288 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.31 1ao0A1 ILE 289 H -0.36 0.58 -0.08 -0.55 8.25 7.85 1ao0A1 ILE 289 HA -0.48 0.01 0.43 -0.75 4.18 3.38 1ao0A1 ILE 289 HB -0.10 0.08 0.12 -0.04 1.89 1.95 1ao0A1 ILE 289 HG12 -0.34 -0.00 -0.00 -0.04 1.49 1.11 1ao0A1 ILE 289 HG13 -0.77 0.02 0.01 -0.04 1.21 0.43 1ao0A1 ILE 289 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.72 1ao0A1 ILE 289 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.67 1ao0A1 GLY 290 H -0.08 0.56 -0.04 -0.55 8.43 8.33 1ao0A1 GLY 290 HA2 -0.05 -0.03 0.38 -0.51 4.01 3.80 1ao0A1 GLY 290 HA3 -0.05 0.21 0.44 -0.51 4.01 4.11 1ao0A1 TYR 291 H 0.09 0.55 -0.16 -0.55 8.29 8.22 1ao0A1 TYR 291 HA -0.03 0.10 0.06 -0.75 4.56 3.94 1ao0A1 TYR 291 HB2 -0.03 0.01 0.01 -0.04 3.06 3.01 1ao0A1 TYR 291 HB3 -0.02 0.02 0.03 -0.04 2.98 2.97 1ao0A1 TYR 291 HD2 -0.01 0.02 -0.33 -0.04 7.15 6.79 1ao0A1 TYR 291 HE2 -0.01 0.03 -0.28 -0.04 6.85 6.55 1ao0A1 ALA 292 H 0.17 0.59 -0.07 -0.55 8.40 8.55 1ao0A1 ALA 292 HA 0.18 -0.03 0.42 -0.75 4.34 4.15 1ao0A1 ALA 292 HB3 0.15 0.05 0.04 -0.04 1.41 1.60 1ao0A1 GLU 293 H 0.01 0.59 -0.17 -0.55 8.60 8.49 1ao0A1 GLU 293 HA 0.01 -0.02 0.15 -0.75 4.29 3.68 1ao0A1 GLU 293 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 1ao0A1 GLU 293 HB3 -0.03 0.09 0.09 -0.04 1.99 2.10 1ao0A1 GLU 293 HG2 -0.02 0.01 -0.15 -0.04 2.34 2.13 1ao0A1 GLU 293 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1ao0A1 ALA 294 H -0.08 0.55 -0.10 -0.55 8.40 8.23 1ao0A1 ALA 294 HA -0.07 -0.01 0.69 -0.75 4.34 4.19 1ao0A1 ALA 294 HB3 -0.18 -0.01 0.10 -0.04 1.41 1.29 1ao0A1 THR 295 H -0.17 0.62 -0.01 -0.55 8.28 8.16 1ao0A1 THR 295 HA -0.11 0.04 0.47 -0.75 4.39 4.03 1ao0A1 THR 295 HB -0.04 -0.06 0.11 -0.04 4.32 4.30 1ao0A1 THR 295 HG23 -0.46 0.03 0.05 -0.04 1.22 0.79 1ao0A1 GLY 296 H -0.02 0.40 -0.39 -0.55 8.43 7.87 1ao0A1 GLY 296 HA2 0.01 -0.03 0.26 -0.51 4.01 3.73 1ao0A1 GLY 296 HA3 -0.00 0.04 0.54 -0.51 4.01 4.08 1ao0A1 ILE 297 H 0.04 0.04 -0.52 -0.55 8.25 7.25 1ao0A1 ILE 297 HA 0.05 0.14 0.56 -0.75 4.18 4.16 1ao0A1 ILE 297 HB 0.13 -0.10 -0.10 -0.04 1.89 1.79 1ao0A1 ILE 297 HG12 0.05 0.10 -0.02 -0.04 1.49 1.57 1ao0A1 ILE 297 HG13 0.06 0.03 -0.08 -0.04 1.21 1.17 1ao0A1 ILE 297 HG23 0.08 0.03 -0.38 -0.04 0.93 0.62 1ao0A1 ILE 297 HD13 0.12 -0.03 -0.12 -0.04 0.88 0.81 1ao0A1 PRO 298 HA 0.07 0.06 0.52 -0.51 4.44 4.58 1ao0A1 PRO 298 HB2 0.02 -0.02 0.01 -0.04 2.28 2.24 1ao0A1 PRO 298 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 1ao0A1 PRO 298 HG2 0.02 0.04 0.15 -0.04 2.03 2.20 1ao0A1 PRO 298 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 1ao0A1 PRO 298 HD2 0.04 0.41 0.33 -0.04 3.68 4.43 1ao0A1 PRO 298 HD3 0.04 0.12 0.29 -0.04 3.65 4.05 1ao0A1 TYR 299 H 0.15 0.12 0.19 -0.55 8.29 8.20 1ao0A1 TYR 299 HA 0.03 0.22 0.75 -0.75 4.56 4.81 1ao0A1 TYR 299 HB2 0.03 0.04 0.11 -0.04 3.06 3.20 1ao0A1 TYR 299 HB3 0.02 -0.05 0.13 -0.04 2.98 3.05 1ao0A1 TYR 299 HD2 0.02 0.09 -0.05 -0.04 7.15 7.18 1ao0A1 TYR 299 HE2 0.01 -0.22 -0.04 -0.04 6.85 6.56 1ao0A1 GLU 300 H -0.26 0.72 0.37 -0.55 8.60 8.89 1ao0A1 GLU 300 HA -0.31 0.16 0.79 -0.75 4.29 4.17 1ao0A1 GLU 300 HB2 -0.12 -0.05 -0.21 -0.04 2.09 1.67 1ao0A1 GLU 300 HB3 -0.12 -0.01 -0.07 -0.04 1.99 1.74 1ao0A1 GLU 300 HG2 -0.05 0.05 -0.45 -0.04 2.34 1.85 1ao0A1 GLU 300 HG3 -0.04 0.06 -0.14 -0.04 2.34 2.17 1ao0A1 LEU 301 H -0.20 0.21 0.04 -0.55 8.37 7.87 1ao0A1 LEU 301 HA -0.18 0.10 0.85 -0.75 4.35 4.37 1ao0A1 LEU 301 HB2 -0.09 0.01 0.24 -0.04 1.64 1.76 1ao0A1 LEU 301 HB3 -0.07 0.08 0.15 -0.04 1.64 1.76 1ao0A1 LEU 301 HG -0.13 0.02 0.05 -0.04 1.64 1.54 1ao0A1 LEU 301 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 1ao0A1 LEU 301 HD23 -0.21 -0.02 -0.18 -0.04 0.89 0.44 1ao0A1 GLY 302 H -0.08 0.33 0.04 -0.55 8.43 8.17 1ao0A1 GLY 302 HA2 -0.05 0.15 0.73 -0.51 4.01 4.33 1ao0A1 GLY 302 HA3 -0.04 0.05 0.24 -0.51 4.01 3.75 1ao0A1 LEU 303 H -0.03 0.19 -0.14 -0.55 8.37 7.84 1ao0A1 LEU 303 HA -0.02 0.27 0.72 -0.75 4.35 4.56 1ao0A1 LEU 303 HB2 -0.00 0.06 0.09 -0.04 1.64 1.75 1ao0A1 LEU 303 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1ao0A1 LEU 303 HG -0.02 0.01 -0.48 -0.04 1.64 1.11 1ao0A1 LEU 303 HD13 -0.01 0.04 -0.14 -0.04 0.93 0.78 1ao0A1 LEU 303 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.73 1ao0A1 ILE 304 H -0.02 0.69 0.30 -0.55 8.25 8.67 1ao0A1 ILE 304 HA -0.02 0.13 0.90 -0.75 4.18 4.44 1ao0A1 ILE 304 HB -0.02 0.00 0.02 -0.04 1.89 1.86 1ao0A1 ILE 304 HG12 -0.02 -0.05 -0.45 -0.04 1.49 0.93 1ao0A1 ILE 304 HG13 -0.02 0.00 -0.11 -0.04 1.21 1.05 1ao0A1 ILE 304 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1ao0A1 ILE 304 HD13 -0.02 0.02 0.02 -0.04 0.88 0.86 1ao0A1 LYS 305 H -0.03 0.16 0.14 -0.55 8.42 8.14 1ao0A1 LYS 305 HA -0.04 0.29 0.97 -0.75 4.32 4.79 1ao0A1 LYS 305 HB2 -0.03 0.09 0.02 -0.04 1.87 1.91 1ao0A1 LYS 305 HB3 -0.04 -0.09 0.05 -0.04 1.79 1.66 1ao0A1 LYS 305 HG2 -0.07 0.09 -0.30 -0.04 1.46 1.14 1ao0A1 LYS 305 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.31 1ao0A1 LYS 305 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 1ao0A1 LYS 305 HD3 -0.03 0.13 -0.18 -0.04 1.68 1.56 1ao0A1 LYS 305 HE2 -0.06 -0.06 -0.16 -0.04 2.99 2.67 1ao0A1 LYS 305 HE3 -0.08 0.06 -0.18 -0.04 2.99 2.75 1ao0A1 ASN 306 H -0.06 0.93 0.32 -0.55 8.53 9.17 1ao0A1 ASN 306 HA -0.02 -0.00 0.62 -0.75 4.76 4.60 1ao0A1 ASN 306 HB2 -0.05 0.12 0.09 -0.04 2.88 2.99 1ao0A1 ASN 306 HB3 -0.13 0.02 0.17 -0.04 2.79 2.80 1ao0A1 ASN 306 HD21 0.07 -0.01 -0.04 -0.04 7.03 7.00 1ao0A1 ASN 306 HD22 0.00 0.10 -0.04 -0.04 7.74 7.76 1ao0A1 ARG 307 H -0.09 0.16 0.21 -0.55 8.46 8.20 1ao0A1 ARG 307 HA -0.21 0.08 0.16 -0.75 4.34 3.61 1ao0A1 ARG 307 HB2 -0.24 0.05 0.15 -0.04 1.90 1.81 1ao0A1 ARG 307 HB3 -0.73 -0.01 0.07 -0.04 1.80 1.09 1ao0A1 ARG 307 HG2 -0.68 -0.01 0.02 -0.04 1.67 0.96 1ao0A1 ARG 307 HG3 -0.28 -0.00 0.08 -0.04 1.67 1.42 1ao0A1 ARG 307 HD2 -0.50 -0.00 -0.02 -0.04 3.22 2.66 1ao0A1 ARG 307 HD3 -0.20 -0.00 0.01 -0.04 3.22 2.99 1ao0A1 TYR 308 H -0.01 0.10 -0.59 -0.55 8.29 7.24 1ao0A1 TYR 308 HA -0.02 0.23 0.89 -0.75 4.56 4.91 1ao0A1 TYR 308 HB2 -0.02 0.03 0.01 -0.04 3.06 3.05 1ao0A1 TYR 308 HB3 0.01 -0.00 0.15 -0.04 2.98 3.10 1ao0A1 TYR 308 HD2 -0.00 -0.00 -0.04 -0.04 7.15 7.06 1ao0A1 TYR 308 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1ao0A1 VAL 309 H -0.11 0.35 -0.20 -0.55 8.24 7.73 1ao0A1 VAL 309 HA -0.29 0.16 0.73 -0.75 4.13 3.98 1ao0A1 VAL 309 HB -0.23 0.04 0.15 -0.04 2.12 2.04 1ao0A1 VAL 309 HG13 -0.59 -0.02 -0.01 -0.04 0.97 0.31 1ao0A1 VAL 309 HG23 -0.57 -0.00 -0.10 -0.04 0.95 0.23 1ao0A1 GLY 310 H 0.06 0.24 -0.49 -0.55 8.43 7.70 1ao0A1 GLY 310 HA2 0.02 0.11 0.42 -0.51 4.01 4.05 1ao0A1 GLY 310 HA3 0.06 -0.03 0.30 -0.51 4.01 3.83 1ao0A1 ARG 311 H 0.04 0.13 0.14 -0.55 8.46 8.22 1ao0A1 ARG 311 HA 0.07 0.18 0.49 -0.75 4.34 4.33 1ao0A1 ARG 311 HB2 0.03 0.06 0.07 -0.04 1.90 2.01 1ao0A1 ARG 311 HB3 0.02 0.02 0.12 -0.04 1.80 1.93 1ao0A1 ARG 311 HG2 0.03 -0.05 0.13 -0.04 1.67 1.73 1ao0A1 ARG 311 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.62 1ao0A1 ARG 311 HD2 0.02 0.04 -0.03 -0.04 3.22 3.21 1ao0A1 ARG 311 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1ao0A1 THR 312 H 0.08 -0.03 -0.24 -0.55 8.28 7.53 1ao0A1 THR 312 HA 0.04 0.08 0.41 -0.75 4.39 4.17 1ao0A1 THR 312 HB 0.09 0.04 -0.24 -0.04 4.32 4.17 1ao0A1 THR 312 HG23 0.04 0.01 0.01 -0.04 1.22 1.23 1ao0A1 PHE 313 H 0.23 0.25 -0.63 -0.55 8.34 7.63 1ao0A1 PHE 313 HA 0.02 -0.04 0.42 -0.75 4.62 4.26 1ao0A1 PHE 313 HB2 0.03 -0.08 0.05 -0.04 3.15 3.11 1ao0A1 PHE 313 HB3 0.02 0.25 -0.04 -0.04 3.06 3.25 1ao0A1 PHE 313 HD2 0.02 -0.03 -0.15 -0.04 7.28 7.09 1ao0A1 PHE 313 HE2 0.02 -0.07 -0.07 -0.04 7.38 7.21 1ao0A1 PHE 313 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 1ao0A1 ILE 314 H -0.50 0.08 0.15 -0.55 8.25 7.43 1ao0A1 ILE 314 HA -0.21 0.08 0.62 -0.75 4.18 3.91 1ao0A1 ILE 314 HB -0.36 -0.05 0.10 -0.04 1.89 1.54 1ao0A1 ILE 314 HG12 -0.11 0.03 0.02 -0.04 1.49 1.39 1ao0A1 ILE 314 HG13 -0.16 0.03 0.11 -0.04 1.21 1.15 1ao0A1 ILE 314 HG23 -0.15 0.01 -0.22 -0.04 0.93 0.53 1ao0A1 ILE 314 HD13 -0.09 -0.02 0.01 -0.04 0.88 0.75 1ao0A1 GLN 315 H -0.12 0.14 0.13 -0.55 8.47 8.07 1ao0A1 GLN 315 HA 0.01 0.08 0.34 -0.75 4.36 4.03 1ao0A1 GLN 315 HB2 -0.02 -0.06 0.12 -0.04 2.15 2.14 1ao0A1 GLN 315 HB3 0.01 0.09 -0.08 -0.04 2.02 2.00 1ao0A1 GLN 315 HG2 0.06 0.07 0.04 -0.04 2.40 2.53 1ao0A1 GLN 315 HG3 0.05 -0.05 0.01 -0.04 2.39 2.36 1ao0A1 GLN 315 HE21 0.31 -0.07 -0.07 -0.04 6.97 7.10 1ao0A1 GLN 315 HE22 0.30 0.10 -0.10 -0.04 7.69 7.95 1ao0A1 PRO 316 HA -0.04 -0.02 0.51 -0.51 4.44 4.38 1ao0A1 PRO 316 HB2 0.03 0.02 -0.14 -0.04 2.28 2.15 1ao0A1 PRO 316 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 1ao0A1 PRO 316 HG2 0.08 -0.04 -0.04 -0.04 2.03 1.99 1ao0A1 PRO 316 HG3 0.13 0.12 -0.20 -0.04 2.03 2.04 1ao0A1 PRO 316 HD2 0.20 -0.00 0.17 -0.04 3.68 4.01 1ao0A1 PRO 316 HD3 0.08 0.25 0.14 -0.04 3.65 4.08 1ao0A1 SER 317 H -0.02 0.10 0.16 -0.55 8.46 8.15 1ao0A1 SER 317 HA -0.01 0.13 0.51 -0.75 4.49 4.37 1ao0A1 SER 317 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 1ao0A1 SER 317 HB3 -0.01 0.13 0.17 -0.04 3.93 4.17 1ao0A1 GLN 318 H 0.00 0.18 0.17 -0.55 8.47 8.28 1ao0A1 GLN 318 HA 0.01 0.13 0.26 -0.75 4.36 4.01 1ao0A1 GLN 318 HB2 0.00 -0.01 0.14 -0.04 2.15 2.25 1ao0A1 GLN 318 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 1ao0A1 GLN 318 HG2 0.01 0.06 0.06 -0.04 2.40 2.49 1ao0A1 GLN 318 HG3 0.00 -0.05 0.16 -0.04 2.39 2.46 1ao0A1 GLN 318 HE21 0.01 0.01 0.03 -0.04 6.97 6.97 1ao0A1 GLN 318 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1ao0A1 ALA 319 H 0.00 0.03 -0.27 -0.55 8.40 7.62 1ao0A1 ALA 319 HA 0.00 0.12 0.25 -0.75 4.34 3.96 1ao0A1 ALA 319 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1ao0A1 LEU 320 H 0.00 0.09 -0.28 -0.55 8.37 7.64 1ao0A1 LEU 320 HA 0.00 0.07 0.36 -0.75 4.35 4.02 1ao0A1 LEU 320 HB2 0.00 0.15 0.07 -0.04 1.64 1.82 1ao0A1 LEU 320 HB3 0.01 0.02 -0.09 -0.04 1.64 1.54 1ao0A1 LEU 320 HG -0.00 -0.07 0.05 -0.04 1.64 1.57 1ao0A1 LEU 320 HD13 -0.01 -0.04 0.06 -0.04 0.93 0.90 1ao0A1 LEU 320 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1ao0A1 ARG 321 H 0.01 0.44 -0.26 -0.55 8.46 8.09 1ao0A1 ARG 321 HA 0.02 0.22 0.65 -0.75 4.34 4.48 1ao0A1 ARG 321 HB2 0.01 0.05 0.13 -0.04 1.90 2.05 1ao0A1 ARG 321 HB3 0.02 -0.01 0.09 -0.04 1.80 1.86 1ao0A1 ARG 321 HG2 0.04 0.04 -0.09 -0.04 1.67 1.62 1ao0A1 ARG 321 HG3 0.02 0.18 -0.23 -0.04 1.67 1.60 1ao0A1 ARG 321 HD2 0.04 -0.06 -0.04 -0.04 3.22 3.11 1ao0A1 ARG 321 HD3 0.04 0.07 -0.11 -0.04 3.22 3.18 1ao0A1 GLU 322 H 0.01 0.45 -0.13 -0.55 8.60 8.37 1ao0A1 GLU 322 HA 0.00 0.01 0.23 -0.75 4.29 3.78 1ao0A1 GLU 322 HB2 0.00 0.20 0.11 -0.04 2.09 2.36 1ao0A1 GLU 322 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 1ao0A1 GLU 322 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1ao0A1 GLU 322 HG3 0.00 0.06 0.05 -0.04 2.34 2.42 1ao0A1 GLN 323 H 0.01 0.15 -0.43 -0.55 8.47 7.65 1ao0A1 GLN 323 HA 0.00 0.02 0.62 -0.75 4.36 4.25 1ao0A1 GLN 323 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 1ao0A1 GLN 323 HB3 0.00 -0.06 0.07 -0.04 2.02 1.99 1ao0A1 GLN 323 HG2 0.00 0.25 0.21 -0.04 2.40 2.82 1ao0A1 GLN 323 HG3 0.00 -0.12 -0.01 -0.04 2.39 2.21 1ao0A1 GLN 323 HE21 0.00 -0.08 -0.05 -0.04 6.97 6.81 1ao0A1 GLN 323 HE22 0.00 0.45 0.06 -0.04 7.69 8.16 1ao0A1 GLY 324 H 0.01 0.30 -0.05 -0.55 8.43 8.15 1ao0A1 GLY 324 HA2 0.01 0.06 0.17 -0.51 4.01 3.74 1ao0A1 GLY 324 HA3 0.01 0.13 0.82 -0.51 4.01 4.46 1ao0A1 VAL 325 H 0.02 0.37 0.20 -0.55 8.24 8.28 1ao0A1 VAL 325 HA 0.03 0.04 0.64 -0.75 4.13 4.08 1ao0A1 VAL 325 HB 0.03 -0.10 -0.11 -0.04 2.12 1.90 1ao0A1 VAL 325 HG13 0.06 0.04 0.01 -0.04 0.97 1.03 1ao0A1 VAL 325 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 1ao0A1 ARG 326 H 0.04 0.11 0.20 -0.55 8.46 8.25 1ao0A1 ARG 326 HA 0.03 0.11 0.79 -0.75 4.34 4.51 1ao0A1 ARG 326 HB2 0.02 -0.03 -0.13 -0.04 1.90 1.72 1ao0A1 ARG 326 HB3 0.01 0.14 -0.01 -0.04 1.80 1.89 1ao0A1 ARG 326 HG2 0.01 0.12 0.06 -0.04 1.67 1.82 1ao0A1 ARG 326 HG3 0.01 -0.07 0.03 -0.04 1.67 1.59 1ao0A1 ARG 326 HD2 -0.00 -0.04 0.14 -0.04 3.22 3.28 1ao0A1 ARG 326 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1ao0A1 MET 327 H 0.02 0.06 0.09 -0.55 8.47 8.09 1ao0A1 MET 327 HA 0.11 0.24 0.82 -0.75 4.52 4.94 1ao0A1 MET 327 HB2 0.03 -0.17 0.24 -0.04 2.15 2.21 1ao0A1 MET 327 HB3 0.03 0.05 0.06 -0.04 2.03 2.13 1ao0A1 MET 327 HG2 0.19 0.01 -0.00 -0.04 2.63 2.79 1ao0A1 MET 327 HG3 0.22 0.09 -0.11 -0.04 2.56 2.72 1ao0A1 MET 327 HE3 0.03 -0.02 0.07 -0.04 2.10 2.13 1ao0A1 LYS 328 H -0.04 0.05 0.20 -0.55 8.42 8.08 1ao0A1 LYS 328 HA -0.17 0.16 0.45 -0.75 4.32 4.01 1ao0A1 LYS 328 HB2 -0.07 0.00 0.13 -0.04 1.87 1.90 1ao0A1 LYS 328 HB3 -0.05 -0.02 0.09 -0.04 1.79 1.78 1ao0A1 LYS 328 HG2 -0.07 -0.05 0.02 -0.04 1.46 1.32 1ao0A1 LYS 328 HG3 -0.12 0.07 0.08 -0.04 1.46 1.45 1ao0A1 LYS 328 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1ao0A1 LYS 328 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.57 1ao0A1 LYS 328 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.84 1ao0A1 LYS 328 HE3 -0.06 0.08 -0.01 -0.04 2.99 2.95 1ao0A1 LEU 329 H -0.03 0.02 0.13 -0.55 8.37 7.94 1ao0A1 LEU 329 HA -0.03 0.44 1.20 -0.75 4.35 5.20 1ao0A1 LEU 329 HB2 -0.02 -0.08 0.01 -0.04 1.64 1.50 1ao0A1 LEU 329 HB3 -0.02 0.06 -0.08 -0.04 1.64 1.56 1ao0A1 LEU 329 HG -0.02 -0.09 -0.16 -0.04 1.64 1.33 1ao0A1 LEU 329 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1ao0A1 LEU 329 HD23 -0.02 0.06 -0.16 -0.04 0.89 0.73 1ao0A1 SER 330 H -0.02 0.55 0.35 -0.55 8.46 8.79 1ao0A1 SER 330 HA -0.01 0.12 0.48 -0.75 4.49 4.32 1ao0A1 SER 330 HB2 -0.01 0.07 0.11 -0.04 3.95 4.08 1ao0A1 SER 330 HB3 -0.00 0.04 -0.12 -0.04 3.93 3.81 1ao0A1 ALA 331 H -0.01 0.20 0.10 -0.55 8.40 8.14 1ao0A1 ALA 331 HA -0.02 0.25 0.71 -0.75 4.34 4.53 1ao0A1 ALA 331 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.31 1ao0A1 VAL 332 H -0.02 0.46 -0.02 -0.55 8.24 8.10 1ao0A1 VAL 332 HA -0.02 0.09 0.72 -0.75 4.13 4.17 1ao0A1 VAL 332 HB -0.03 0.02 0.22 -0.04 2.12 2.29 1ao0A1 VAL 332 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.78 1ao0A1 VAL 332 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.69 1ao0A1 ARG 333 H -0.01 0.30 0.09 -0.55 8.46 8.28 1ao0A1 ARG 333 HA -0.02 0.08 0.58 -0.75 4.34 4.23 1ao0A1 ARG 333 HB2 -0.01 0.47 0.30 -0.04 1.90 2.62 1ao0A1 ARG 333 HB3 -0.01 -0.01 0.23 -0.04 1.80 1.97 1ao0A1 ARG 333 HG2 -0.01 -0.12 0.10 -0.04 1.67 1.60 1ao0A1 ARG 333 HG3 -0.01 0.01 -0.12 -0.04 1.67 1.50 1ao0A1 ARG 333 HD2 -0.01 0.06 0.10 -0.04 3.22 3.33 1ao0A1 ARG 333 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.17 1ao0A1 GLY 334 H -0.01 0.06 -0.12 -0.55 8.43 7.81 1ao0A1 GLY 334 HA2 -0.01 0.08 0.32 -0.51 4.01 3.88 1ao0A1 GLY 334 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.72 1ao0A1 VAL 335 H -0.02 0.17 -0.83 -0.55 8.24 7.01 1ao0A1 VAL 335 HA -0.03 0.18 0.81 -0.75 4.13 4.35 1ao0A1 VAL 335 HB -0.04 0.10 0.06 -0.04 2.12 2.20 1ao0A1 VAL 335 HG13 -0.05 -0.03 -0.29 -0.04 0.97 0.56 1ao0A1 VAL 335 HG23 -0.04 -0.02 -0.17 -0.04 0.95 0.68 1ao0A1 VAL 336 H -0.02 0.17 0.19 -0.55 8.24 8.02 1ao0A1 VAL 336 HA -0.02 0.13 0.46 -0.75 4.13 3.95 1ao0A1 VAL 336 HB -0.02 -0.05 -0.04 -0.04 2.12 1.98 1ao0A1 VAL 336 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.87 1ao0A1 VAL 336 HG23 -0.02 0.01 -0.34 -0.04 0.95 0.56 1ao0A1 GLU 337 H -0.01 0.34 0.05 -0.55 8.60 8.43 1ao0A1 GLU 337 HA -0.01 0.09 0.41 -0.75 4.29 4.02 1ao0A1 GLU 337 HB2 -0.01 0.00 0.25 -0.04 2.09 2.29 1ao0A1 GLU 337 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.02 1ao0A1 GLU 337 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1ao0A1 GLU 337 HG3 -0.01 0.02 0.04 -0.04 2.34 2.36 1ao0A1 GLY 338 H -0.01 0.93 0.38 -0.55 8.43 9.18 1ao0A1 GLY 338 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 1ao0A1 GLY 338 HA3 -0.00 -0.01 0.21 -0.51 4.01 3.69 1ao0A1 LYS 339 H -0.01 0.75 -0.34 -0.55 8.42 8.27 1ao0A1 LYS 339 HA 0.00 0.09 0.74 -0.75 4.32 4.40 1ao0A1 LYS 339 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.78 1ao0A1 LYS 339 HB3 0.01 -0.09 0.05 -0.04 1.79 1.71 1ao0A1 LYS 339 HG2 -0.01 0.15 -0.40 -0.04 1.46 1.16 1ao0A1 LYS 339 HG3 -0.01 0.17 0.02 -0.04 1.46 1.60 1ao0A1 LYS 339 HD2 0.00 -0.09 -0.03 -0.04 1.69 1.53 1ao0A1 LYS 339 HD3 -0.00 0.02 -0.26 -0.04 1.68 1.40 1ao0A1 LYS 339 HE2 -0.01 0.10 -0.05 -0.04 2.99 2.99 1ao0A1 LYS 339 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1ao0A1 ARG 340 H 0.02 0.16 0.23 -0.55 8.46 8.32 1ao0A1 ARG 340 HA -0.00 0.06 0.95 -0.75 4.34 4.60 1ao0A1 ARG 340 HB2 0.08 0.03 0.17 -0.04 1.90 2.14 1ao0A1 ARG 340 HB3 0.04 0.05 0.13 -0.04 1.80 1.98 1ao0A1 ARG 340 HG2 0.05 -0.18 0.30 -0.04 1.67 1.80 1ao0A1 ARG 340 HG3 0.11 0.13 0.18 -0.04 1.67 2.04 1ao0A1 ARG 340 HD2 0.06 0.05 0.02 -0.04 3.22 3.31 1ao0A1 ARG 340 HD3 0.04 0.02 0.04 -0.04 3.22 3.27 1ao0A1 VAL 341 H -0.03 0.76 0.22 -0.55 8.24 8.64 1ao0A1 VAL 341 HA 0.02 0.19 0.87 -0.75 4.13 4.46 1ao0A1 VAL 341 HB -0.05 0.05 0.13 -0.04 2.12 2.21 1ao0A1 VAL 341 HG13 -0.02 -0.04 -0.42 -0.04 0.97 0.45 1ao0A1 VAL 341 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1ao0A1 VAL 342 H 0.03 0.75 0.33 -0.55 8.24 8.79 1ao0A1 VAL 342 HA 0.01 0.18 0.97 -0.75 4.13 4.53 1ao0A1 VAL 342 HB -0.08 -0.04 0.14 -0.04 2.12 2.10 1ao0A1 VAL 342 HG13 -0.48 0.01 -0.21 -0.04 0.97 0.25 1ao0A1 VAL 342 HG23 0.08 -0.00 -0.17 -0.04 0.95 0.82 1ao0A1 MET 343 H -0.07 0.45 0.07 -0.55 8.47 8.38 1ao0A1 MET 343 HA -0.05 0.25 0.95 -0.75 4.52 4.92 1ao0A1 MET 343 HB2 -0.05 -0.00 -0.10 -0.04 2.15 1.95 1ao0A1 MET 343 HB3 -0.07 -0.08 0.02 -0.04 2.03 1.86 1ao0A1 MET 343 HG2 -0.03 0.08 -0.15 -0.04 2.63 2.49 1ao0A1 MET 343 HG3 -0.04 -0.02 -0.18 -0.04 2.56 2.28 1ao0A1 MET 343 HE3 -0.06 -0.03 -0.14 -0.04 2.10 1.83 1ao0A1 VAL 344 H -0.06 0.64 0.23 -0.55 8.24 8.49 1ao0A1 VAL 344 HA -0.14 0.37 0.89 -0.75 4.13 4.51 1ao0A1 VAL 344 HB -0.06 -0.04 0.14 -0.04 2.12 2.12 1ao0A1 VAL 344 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.60 1ao0A1 VAL 344 HG23 -0.32 0.02 -0.14 -0.04 0.95 0.46 1ao0A1 ASP 345 H -0.08 0.60 0.31 -0.55 8.40 8.69 1ao0A1 ASP 345 HA -0.01 0.07 0.83 -0.75 4.63 4.77 1ao0A1 ASP 345 HB2 -0.05 0.05 -0.17 -0.04 2.71 2.50 1ao0A1 ASP 345 HB3 -0.05 0.02 -0.11 -0.04 2.70 2.51 1ao0A1 ASP 346 H 0.04 0.10 0.04 -0.55 8.40 8.04 1ao0A1 ASP 346 HA 0.06 0.08 0.36 -0.75 4.63 4.38 1ao0A1 ASP 346 HB2 0.17 0.14 -0.05 -0.04 2.71 2.93 1ao0A1 ASP 346 HB3 0.13 0.18 0.10 -0.04 2.70 3.07 1ao0A1 SER 347 H 0.01 0.14 -0.12 -0.55 8.46 7.94 1ao0A1 SER 347 HA 0.11 0.18 0.49 -0.75 4.49 4.51 1ao0A1 SER 347 HB2 0.10 0.05 -0.02 -0.04 3.95 4.04 1ao0A1 SER 347 HB3 0.10 0.15 -0.41 -0.04 3.93 3.73 1ao0A1 ILE 348 H 0.17 0.36 0.10 -0.55 8.25 8.33 1ao0A1 ILE 348 HA 0.01 0.04 0.68 -0.75 4.18 4.15 1ao0A1 ILE 348 HB 0.28 0.05 0.02 -0.04 1.89 2.20 1ao0A1 ILE 348 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 1ao0A1 ILE 348 HG13 -0.04 -0.00 -0.50 -0.04 1.21 0.63 1ao0A1 ILE 348 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 1ao0A1 ILE 348 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.62 1ao0A1 VAL 349 H -0.02 -0.10 0.00 -0.55 8.24 7.57 1ao0A1 VAL 349 HA -0.02 0.32 0.92 -0.75 4.13 4.60 1ao0A1 VAL 349 HB -0.06 -0.21 0.20 -0.04 2.12 2.01 1ao0A1 VAL 349 HG13 -0.07 0.06 -0.04 -0.04 0.97 0.88 1ao0A1 VAL 349 HG23 -0.07 0.03 -0.20 -0.04 0.95 0.67 1ao0A1 ARG 350 H -0.05 0.11 0.18 -0.55 8.46 8.15 1ao0A1 ARG 350 HA -0.05 0.37 0.62 -0.75 4.34 4.52 1ao0A1 ARG 350 HB2 -0.04 -0.27 0.08 -0.04 1.90 1.63 1ao0A1 ARG 350 HB3 -0.05 0.11 0.06 -0.04 1.80 1.88 1ao0A1 ARG 350 HG2 -0.08 0.17 0.02 -0.04 1.67 1.73 1ao0A1 ARG 350 HG3 -0.07 -0.08 0.09 -0.04 1.67 1.57 1ao0A1 ARG 350 HD2 -0.05 0.04 0.04 -0.04 3.22 3.22 1ao0A1 ARG 350 HD3 -0.09 0.03 0.04 -0.04 3.22 3.17 1ao0A1 GLY 351 H -0.03 -0.11 -0.03 -0.55 8.43 7.71 1ao0A1 GLY 351 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 1ao0A1 GLY 351 HA3 -0.05 0.31 0.44 -0.51 4.01 4.21 1ao0A1 THR 352 H -0.03 -0.01 -0.15 -0.55 8.28 7.54 1ao0A1 THR 352 HA -0.03 0.22 0.09 -0.75 4.39 3.91 1ao0A1 THR 352 HB -0.03 -0.11 0.13 -0.04 4.32 4.28 1ao0A1 THR 352 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 1ao0A1 THR 353 H -0.03 -0.03 -0.03 -0.55 8.28 7.65 1ao0A1 THR 353 HA -0.02 0.12 0.23 -0.75 4.39 3.97 1ao0A1 THR 353 HB -0.03 -0.07 0.04 -0.04 4.32 4.22 1ao0A1 THR 353 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 1ao0A1 SER 354 H -0.03 0.03 -0.31 -0.55 8.46 7.61 1ao0A1 SER 354 HA -0.04 0.07 0.38 -0.75 4.49 4.15 1ao0A1 SER 354 HB2 -0.04 0.12 0.01 -0.04 3.95 4.01 1ao0A1 SER 354 HB3 -0.06 0.05 0.01 -0.04 3.93 3.90 1ao0A1 ARG 355 H -0.03 0.33 -0.18 -0.55 8.46 8.03 1ao0A1 ARG 355 HA -0.03 0.24 0.42 -0.75 4.34 4.22 1ao0A1 ARG 355 HB2 -0.03 -0.00 0.10 -0.04 1.90 1.93 1ao0A1 ARG 355 HB3 -0.02 0.01 0.19 -0.04 1.80 1.94 1ao0A1 ARG 355 HG2 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1ao0A1 ARG 355 HG3 -0.02 0.25 0.18 -0.04 1.67 2.04 1ao0A1 ARG 355 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 1ao0A1 ARG 355 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 1ao0A1 ARG 356 H -0.02 0.41 -0.04 -0.55 8.46 8.26 1ao0A1 ARG 356 HA -0.01 0.05 0.34 -0.75 4.34 3.97 1ao0A1 ARG 356 HB2 -0.01 0.05 0.15 -0.04 1.90 2.05 1ao0A1 ARG 356 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.70 1ao0A1 ARG 356 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 1ao0A1 ARG 356 HG3 -0.01 0.10 0.09 -0.04 1.67 1.80 1ao0A1 ARG 356 HD2 -0.01 -0.11 -0.15 -0.04 3.22 2.92 1ao0A1 ARG 356 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1ao0A1 ILE 357 H -0.02 0.57 -0.19 -0.55 8.25 8.05 1ao0A1 ILE 357 HA -0.02 -0.04 0.22 -0.75 4.18 3.59 1ao0A1 ILE 357 HB -0.03 0.07 0.11 -0.04 1.89 2.00 1ao0A1 ILE 357 HG12 -0.02 -0.07 -0.05 -0.04 1.49 1.31 1ao0A1 ILE 357 HG13 -0.02 0.30 0.06 -0.04 1.21 1.51 1ao0A1 ILE 357 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1ao0A1 ILE 357 HD13 -0.02 -0.04 -0.13 -0.04 0.88 0.65 1ao0A1 VAL 358 H -0.03 0.60 -0.24 -0.55 8.24 8.01 1ao0A1 VAL 358 HA -0.04 -0.08 0.18 -0.75 4.13 3.44 1ao0A1 VAL 358 HB -0.04 0.33 0.20 -0.04 2.12 2.57 1ao0A1 VAL 358 HG13 -0.05 -0.04 -0.27 -0.04 0.97 0.57 1ao0A1 VAL 358 HG23 -0.05 -0.04 -0.11 -0.04 0.95 0.71 1ao0A1 THR 359 H -0.02 0.63 -0.03 -0.55 8.28 8.31 1ao0A1 THR 359 HA -0.02 0.03 0.28 -0.75 4.39 3.92 1ao0A1 THR 359 HB -0.01 0.04 0.19 -0.04 4.32 4.50 1ao0A1 THR 359 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1ao0A1 MET 360 H -0.02 0.67 0.01 -0.55 8.47 8.58 1ao0A1 MET 360 HA -0.01 0.04 0.43 -0.75 4.52 4.23 1ao0A1 MET 360 HB2 -0.02 0.10 0.03 -0.04 2.15 2.22 1ao0A1 MET 360 HB3 -0.01 -0.18 -0.02 -0.04 2.03 1.77 1ao0A1 MET 360 HG2 -0.01 0.02 0.05 -0.04 2.63 2.66 1ao0A1 MET 360 HG3 -0.01 0.17 0.04 -0.04 2.56 2.71 1ao0A1 MET 360 HE3 -0.02 -0.02 -0.21 -0.04 2.10 1.82 1ao0A1 LEU 361 H -0.03 0.62 -0.23 -0.55 8.37 8.19 1ao0A1 LEU 361 HA -0.02 -0.04 0.51 -0.75 4.35 4.04 1ao0A1 LEU 361 HB2 -0.04 0.23 0.12 -0.04 1.64 1.92 1ao0A1 LEU 361 HB3 -0.04 -0.05 -0.08 -0.04 1.64 1.44 1ao0A1 LEU 361 HG -0.03 0.04 -0.02 -0.04 1.64 1.60 1ao0A1 LEU 361 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.67 1ao0A1 LEU 361 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 1ao0A1 ARG 362 H -0.03 0.54 -0.12 -0.55 8.46 8.30 1ao0A1 ARG 362 HA -0.03 0.15 0.53 -0.75 4.34 4.24 1ao0A1 ARG 362 HB2 -0.03 0.12 0.20 -0.04 1.90 2.15 1ao0A1 ARG 362 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1ao0A1 ARG 362 HG2 -0.03 0.11 -0.03 -0.04 1.67 1.67 1ao0A1 ARG 362 HG3 -0.04 -0.10 -0.13 -0.04 1.67 1.36 1ao0A1 ARG 362 HD2 -0.04 0.04 -0.09 -0.04 3.22 3.09 1ao0A1 ARG 362 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1ao0A1 GLU 363 H -0.02 0.50 -0.08 -0.55 8.60 8.46 1ao0A1 GLU 363 HA -0.01 0.05 0.29 -0.75 4.29 3.86 1ao0A1 GLU 363 HB2 -0.01 0.04 0.21 -0.04 2.09 2.30 1ao0A1 GLU 363 HB3 -0.01 -0.04 0.10 -0.04 1.99 2.00 1ao0A1 GLU 363 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 1ao0A1 GLU 363 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 1ao0A1 ALA 364 H -0.02 0.30 -0.53 -0.55 8.40 7.62 1ao0A1 ALA 364 HA -0.01 0.09 0.80 -0.75 4.34 4.46 1ao0A1 ALA 364 HB3 -0.02 -0.04 -0.02 -0.04 1.41 1.30 1ao0A1 GLY 365 H -0.01 0.55 -0.46 -0.55 8.43 7.95 1ao0A1 GLY 365 HA2 -0.01 0.11 0.26 -0.51 4.01 3.86 1ao0A1 GLY 365 HA3 -0.01 -0.06 0.36 -0.51 4.01 3.80 1ao0A1 ALA 366 H -0.02 0.48 -0.09 -0.55 8.40 8.22 1ao0A1 ALA 366 HA -0.02 0.25 0.73 -0.75 4.34 4.55 1ao0A1 ALA 366 HB3 -0.03 -0.04 -0.08 -0.04 1.41 1.21 1ao0A1 THR 367 H -0.02 0.79 0.25 -0.55 8.28 8.75 1ao0A1 THR 367 HA -0.02 0.12 0.61 -0.75 4.39 4.35 1ao0A1 THR 367 HB -0.00 -0.06 -0.01 -0.04 4.32 4.20 1ao0A1 THR 367 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1ao0A1 GLU 368 H -0.04 0.18 0.28 -0.55 8.60 8.48 1ao0A1 GLU 368 HA -0.11 0.22 0.67 -0.75 4.29 4.31 1ao0A1 GLU 368 HB2 0.01 -0.16 0.16 -0.04 2.09 2.06 1ao0A1 GLU 368 HB3 -0.28 0.01 0.01 -0.04 1.99 1.69 1ao0A1 GLU 368 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 1ao0A1 GLU 368 HG3 0.01 0.06 -0.41 -0.04 2.34 1.96 1ao0A1 VAL 369 H -0.24 0.23 0.10 -0.55 8.24 7.78 1ao0A1 VAL 369 HA -0.19 0.33 0.71 -0.75 4.13 4.22 1ao0A1 VAL 369 HB -0.12 -0.03 0.12 -0.04 2.12 2.04 1ao0A1 VAL 369 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.70 1ao0A1 VAL 369 HG23 -0.08 0.05 -0.19 -0.04 0.95 0.69 1ao0A1 HIS 370 H -0.17 0.79 0.24 -0.55 8.41 8.72 1ao0A1 HIS 370 HA -0.04 0.03 0.95 -0.75 4.63 4.81 1ao0A1 HIS 370 HB2 -0.05 -0.01 0.11 -0.04 3.26 3.27 1ao0A1 HIS 370 HB3 -0.04 0.07 -0.07 -0.04 3.20 3.12 1ao0A1 HIS 370 HD2 -0.01 -0.01 -0.34 -0.04 6.97 6.57 1ao0A1 HIS 370 HE1 -0.00 0.04 -0.11 -0.04 7.75 7.63 1ao0A1 VAL 371 H -0.04 0.51 0.23 -0.55 8.24 8.39 1ao0A1 VAL 371 HA -0.09 0.34 0.85 -0.75 4.13 4.47 1ao0A1 VAL 371 HB -0.10 -0.02 0.21 -0.04 2.12 2.17 1ao0A1 VAL 371 HG13 -0.13 -0.02 -0.14 -0.04 0.97 0.64 1ao0A1 VAL 371 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.76 1ao0A1 LYS 372 H -0.15 0.65 0.28 -0.55 8.42 8.65 1ao0A1 LYS 372 HA -0.14 0.17 0.90 -0.75 4.32 4.49 1ao0A1 LYS 372 HB2 -0.29 -0.06 -0.01 -0.04 1.87 1.46 1ao0A1 LYS 372 HB3 -0.09 0.04 -0.06 -0.04 1.79 1.63 1ao0A1 LYS 372 HG2 -0.07 0.05 -0.72 -0.04 1.46 0.67 1ao0A1 LYS 372 HG3 -0.22 0.00 -0.33 -0.04 1.46 0.87 1ao0A1 LYS 372 HD2 0.08 -0.02 -0.19 -0.04 1.69 1.53 1ao0A1 LYS 372 HD3 0.05 -0.01 -0.13 -0.04 1.68 1.55 1ao0A1 LYS 372 HE2 0.02 -0.14 -0.19 -0.04 2.99 2.64 1ao0A1 LYS 372 HE3 0.09 0.67 -0.05 -0.04 2.99 3.65 1ao0A1 ILE 373 H -0.24 0.93 0.35 -0.55 8.25 8.74 1ao0A1 ILE 373 HA -0.10 0.30 0.93 -0.75 4.18 4.55 1ao0A1 ILE 373 HB -0.43 0.02 0.18 -0.04 1.89 1.62 1ao0A1 ILE 373 HG12 -0.52 0.04 -0.20 -0.04 1.49 0.76 1ao0A1 ILE 373 HG13 -0.83 -0.07 -0.19 -0.04 1.21 0.08 1ao0A1 ILE 373 HG23 0.04 -0.04 -0.35 -0.04 0.93 0.54 1ao0A1 ILE 373 HD13 -0.16 -0.01 -0.30 -0.04 0.88 0.36 1ao0A1 SER 374 H 0.00 0.48 0.16 -0.55 8.46 8.56 1ao0A1 SER 374 HA 0.02 0.09 0.34 -0.75 4.49 4.18 1ao0A1 SER 374 HB2 0.02 -0.02 0.07 -0.04 3.95 3.99 1ao0A1 SER 374 HB3 0.02 -0.04 -0.06 -0.04 3.93 3.81 1ao0A1 SER 375 H 0.09 0.41 -0.37 -0.55 8.46 8.04 1ao0A1 SER 375 HA -0.07 0.06 0.51 -0.75 4.49 4.24 1ao0A1 SER 375 HB2 0.19 -0.07 0.15 -0.04 3.95 4.17 1ao0A1 SER 375 HB3 0.14 0.20 -0.09 -0.04 3.93 4.14 1ao0A1 PRO 376 HA -0.06 0.25 0.68 -0.51 4.44 4.81 1ao0A1 PRO 376 HB2 -0.41 0.05 0.02 -0.04 2.28 1.90 1ao0A1 PRO 376 HB3 -0.20 -0.02 0.12 -0.04 2.02 1.88 1ao0A1 PRO 376 HG2 -0.78 -0.04 -0.04 -0.04 2.03 1.12 1ao0A1 PRO 376 HG3 -0.30 0.05 -0.40 -0.04 2.03 1.33 1ao0A1 PRO 376 HD2 -1.56 0.04 0.15 -0.04 3.68 2.28 1ao0A1 PRO 376 HD3 -0.42 0.12 0.05 -0.04 3.65 3.36 1ao0A1 PRO 377 HA -0.44 -0.02 0.39 -0.51 4.44 3.86 1ao0A1 PRO 377 HB2 -0.28 0.09 -0.03 -0.04 2.28 2.01 1ao0A1 PRO 377 HB3 -0.59 -0.02 0.06 -0.04 2.02 1.42 1ao0A1 PRO 377 HG2 -0.45 0.04 0.09 -0.04 2.03 1.67 1ao0A1 PRO 377 HG3 -1.77 -0.01 0.07 -0.04 2.03 0.27 1ao0A1 PRO 377 HD2 -0.25 0.09 0.23 -0.04 3.68 3.71 1ao0A1 PRO 377 HD3 -0.45 0.17 0.19 -0.04 3.65 3.52 1ao0A1 ILE 378 H 0.01 0.09 0.13 -0.55 8.25 7.93 1ao0A1 ILE 378 HA 0.01 0.25 0.92 -0.75 4.18 4.61 1ao0A1 ILE 378 HB 0.01 0.09 0.31 -0.04 1.89 2.26 1ao0A1 ILE 378 HG12 -0.10 -0.04 -0.11 -0.04 1.49 1.20 1ao0A1 ILE 378 HG13 0.27 0.09 -0.13 -0.04 1.21 1.40 1ao0A1 ILE 378 HG23 -0.12 -0.02 -0.03 -0.04 0.93 0.72 1ao0A1 ILE 378 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.87 1ao0A1 ALA 379 H -0.13 0.58 0.27 -0.55 8.40 8.58 1ao0A1 ALA 379 HA -0.18 -0.02 0.67 -0.75 4.34 4.06 1ao0A1 ALA 379 HB3 -0.29 0.05 -0.13 -0.04 1.41 1.00 1ao0A1 HIS 380 H -0.17 0.49 0.21 -0.55 8.41 8.40 1ao0A1 HIS 380 HA 0.03 0.22 0.87 -0.75 4.63 4.99 1ao0A1 HIS 380 HB2 -0.11 -0.07 -0.02 -0.04 3.26 3.02 1ao0A1 HIS 380 HB3 0.10 0.01 -0.01 -0.04 3.20 3.26 1ao0A1 HIS 380 HD2 0.09 -0.00 0.01 -0.04 6.97 7.02 1ao0A1 HIS 380 HE1 0.01 0.07 -0.26 -0.04 7.75 7.53 1ao0A1 PRO 381 HA -0.14 0.04 0.54 -0.51 4.44 4.37 1ao0A1 PRO 381 HB2 -0.42 -0.02 -0.10 -0.04 2.28 1.69 1ao0A1 PRO 381 HB3 -0.40 0.04 0.07 -0.04 2.02 1.70 1ao0A1 PRO 381 HG2 0.10 0.06 0.05 -0.04 2.03 2.20 1ao0A1 PRO 381 HG3 -0.01 0.07 0.06 -0.04 2.03 2.10 1ao0A1 PRO 381 HD2 0.30 0.11 0.19 -0.04 3.68 4.24 1ao0A1 PRO 381 HD3 0.09 0.23 0.15 -0.04 3.65 4.08 1ao0A1 CYS 382 H -0.24 0.15 0.21 -0.55 8.50 8.07 1ao0A1 CYS 382 HA -0.05 0.14 0.88 -0.75 4.58 4.79 1ao0A1 CYS 382 HB2 -0.11 0.11 -0.04 -0.04 2.97 2.89 1ao0A1 CYS 382 HB3 -0.16 0.05 -0.17 -0.04 2.97 2.65 1ao0A1 PHE 383 H -0.29 0.12 0.12 -0.55 8.34 7.74 1ao0A1 PHE 383 HA -0.20 0.24 0.88 -0.75 4.62 4.79 1ao0A1 PHE 383 HB2 -0.78 -0.01 -0.01 -0.04 3.15 2.31 1ao0A1 PHE 383 HB3 -0.45 0.01 0.12 -0.04 3.06 2.70 1ao0A1 PHE 383 HD2 -0.28 0.02 -0.11 -0.04 7.28 6.87 1ao0A1 PHE 383 HE2 -0.21 0.01 -0.19 -0.04 7.38 6.95 1ao0A1 PHE 383 HZ -0.10 0.04 -0.09 -0.04 7.32 7.13 1ao0A1 TYR 384 H -0.05 0.09 -0.03 -0.55 8.29 7.76 1ao0A1 TYR 384 HA 0.05 0.28 0.78 -0.75 4.56 4.92 1ao0A1 TYR 384 HB2 -0.02 0.01 0.10 -0.04 3.06 3.11 1ao0A1 TYR 384 HB3 -0.01 -0.02 0.19 -0.04 2.98 3.11 1ao0A1 TYR 384 HD2 0.06 -0.04 0.02 -0.04 7.15 7.15 1ao0A1 TYR 384 HE2 0.16 0.02 -0.03 -0.04 6.85 6.95 1ao0A1 GLY 385 H -0.04 0.22 -0.25 -0.55 8.43 7.81 1ao0A1 GLY 385 HA2 -0.09 0.22 0.16 -0.51 4.01 3.79 1ao0A1 GLY 385 HA3 -0.16 0.11 0.49 -0.51 4.01 3.94 1ao0A1 ILE 386 H -0.12 0.28 0.12 -0.55 8.25 7.99 1ao0A1 ILE 386 HA -0.06 0.01 0.49 -0.75 4.18 3.87 1ao0A1 ILE 386 HB -0.05 0.09 -0.05 -0.04 1.89 1.84 1ao0A1 ILE 386 HG12 -0.00 -0.11 -0.04 -0.04 1.49 1.30 1ao0A1 ILE 386 HG13 -0.01 0.00 0.11 -0.04 1.21 1.27 1ao0A1 ILE 386 HG23 0.12 -0.00 -0.16 -0.04 0.93 0.85 1ao0A1 ILE 386 HD13 0.06 0.04 0.01 -0.04 0.88 0.95 1ao0A1 ASP 387 H -0.45 0.06 -0.07 -0.55 8.40 7.39 1ao0A1 ASP 387 HA -2.24 0.12 0.41 -0.75 4.63 2.17 1ao0A1 ASP 387 HB2 -0.92 0.04 0.07 -0.04 2.71 1.86 1ao0A1 ASP 387 HB3 -0.58 0.20 0.18 -0.04 2.70 2.46 1ao0A1 THR 388 H -0.40 -0.08 -0.32 -0.55 8.28 6.93 1ao0A1 THR 388 HA -0.19 0.13 0.11 -0.75 4.39 3.69 1ao0A1 THR 388 HB -0.14 -0.06 -0.03 -0.04 4.32 4.05 1ao0A1 THR 388 HG23 -0.44 0.01 -0.07 -0.04 1.22 0.68 1ao0A1 SER 389 H -0.17 0.28 -0.25 -0.55 8.46 7.77 1ao0A1 SER 389 HA -0.13 -0.02 0.62 -0.75 4.49 4.21 1ao0A1 SER 389 HB2 -0.17 0.06 0.07 -0.04 3.95 3.87 1ao0A1 SER 389 HB3 -0.08 0.12 0.17 -0.04 3.93 4.10 1ao0A1 THR 390 H -0.08 0.23 0.24 -0.55 8.28 8.12 1ao0A1 THR 390 HA -0.04 0.10 0.37 -0.75 4.39 4.07 1ao0A1 THR 390 HB -0.09 0.22 -0.06 -0.04 4.32 4.36 1ao0A1 THR 390 HG23 -0.14 0.03 -0.11 -0.04 1.22 0.97 1ao0A1 HIS 391 H -0.56 0.16 0.11 -0.55 8.41 7.58 1ao0A1 HIS 391 HA -0.27 0.15 0.68 -0.75 4.63 4.44 1ao0A1 HIS 391 HB2 -0.33 0.05 0.04 -0.04 3.26 2.98 1ao0A1 HIS 391 HB3 -1.37 -0.02 0.03 -0.04 3.20 1.80 1ao0A1 HIS 391 HD2 -0.09 0.02 -0.15 -0.04 6.97 6.70 1ao0A1 HIS 391 HE1 -0.02 0.07 0.04 -0.04 7.75 7.80 1ao0A1 GLU 392 H -0.63 -0.05 -0.09 -0.55 8.60 7.29 1ao0A1 GLU 392 HA -0.17 0.10 0.68 -0.75 4.29 4.15 1ao0A1 GLU 392 HB2 -0.20 -0.01 -0.04 -0.04 2.09 1.79 1ao0A1 GLU 392 HB3 -0.14 0.03 0.08 -0.04 1.99 1.92 1ao0A1 GLU 392 HG2 -0.86 -0.12 0.06 -0.04 2.34 1.38 1ao0A1 GLU 392 HG3 -0.25 0.00 0.05 -0.04 2.34 2.10 1ao0A1 GLU 393 H -0.06 0.08 0.10 -0.55 8.60 8.18 1ao0A1 GLU 393 HA -0.04 0.12 0.48 -0.75 4.29 4.10 1ao0A1 GLU 393 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 1ao0A1 GLU 393 HB3 -0.00 0.07 0.01 -0.04 1.99 2.03 1ao0A1 GLU 393 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.34 1ao0A1 GLU 393 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1ao0A1 LEU 394 H -0.03 0.19 0.08 -0.55 8.37 8.05 1ao0A1 LEU 394 HA -0.05 0.14 0.69 -0.75 4.35 4.38 1ao0A1 LEU 394 HB2 -0.05 0.00 0.06 -0.04 1.64 1.61 1ao0A1 LEU 394 HB3 -0.06 0.18 0.04 -0.04 1.64 1.76 1ao0A1 LEU 394 HG -0.06 0.01 -0.10 -0.04 1.64 1.45 1ao0A1 LEU 394 HD13 -0.09 0.02 -0.41 -0.04 0.93 0.41 1ao0A1 LEU 394 HD23 -0.08 0.00 -0.26 -0.04 0.89 0.52 1ao0A1 ILE 395 H -0.04 0.53 0.25 -0.55 8.25 8.44 1ao0A1 ILE 395 HA -0.04 0.10 0.27 -0.75 4.18 3.76 1ao0A1 ILE 395 HB -0.12 0.23 0.04 -0.04 1.89 2.00 1ao0A1 ILE 395 HG12 -0.14 -0.06 -0.08 -0.04 1.49 1.17 1ao0A1 ILE 395 HG13 -0.32 -0.05 -0.03 -0.04 1.21 0.76 1ao0A1 ILE 395 HG23 -0.01 0.11 -0.06 -0.04 0.93 0.93 1ao0A1 ILE 395 HD13 -0.53 0.02 -0.01 -0.04 0.88 0.32 1ao0A1 ALA 396 H -0.01 0.21 -0.06 -0.55 8.40 7.99 1ao0A1 ALA 396 HA 0.00 0.11 0.01 -0.75 4.34 3.71 1ao0A1 ALA 396 HB3 -0.09 0.13 -0.09 -0.04 1.41 1.33 1ao0A1 SER 397 H -0.01 0.13 -0.83 -0.55 8.46 7.20 1ao0A1 SER 397 HA -0.10 0.10 0.33 -0.75 4.49 4.06 1ao0A1 SER 397 HB2 -0.10 0.18 0.11 -0.04 3.95 4.10 1ao0A1 SER 397 HB3 -0.03 0.11 0.07 -0.04 3.93 4.03 1ao0A1 SER 398 H 0.11 0.42 -0.07 -0.55 8.46 8.37 1ao0A1 SER 398 HA -0.03 0.17 0.90 -0.75 4.49 4.78 1ao0A1 SER 398 HB2 -0.09 -0.06 0.07 -0.04 3.95 3.83 1ao0A1 SER 398 HB3 0.01 0.01 -0.07 -0.04 3.93 3.83 1ao0A1 HIS 399 H 0.15 0.33 0.05 -0.55 8.41 8.39 1ao0A1 HIS 399 HA 0.00 0.12 0.91 -0.75 4.63 4.91 1ao0A1 HIS 399 HB2 0.01 -0.01 -0.09 -0.04 3.26 3.14 1ao0A1 HIS 399 HB3 0.02 -0.12 -0.11 -0.04 3.20 2.95 1ao0A1 HIS 399 HD2 0.01 -0.00 -0.17 -0.04 6.97 6.77 1ao0A1 HIS 399 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.62 1ao0A1 SER 400 H 0.01 0.13 0.11 -0.55 8.46 8.16 1ao0A1 SER 400 HA 0.01 0.22 0.60 -0.75 4.49 4.58 1ao0A1 SER 400 HB2 0.02 -0.00 0.12 -0.04 3.95 4.05 1ao0A1 SER 400 HB3 0.01 0.15 0.11 -0.04 3.93 4.16 1ao0A1 VAL 401 H 0.04 0.24 0.15 -0.55 8.24 8.12 1ao0A1 VAL 401 HA 0.20 0.07 0.22 -0.75 4.13 3.86 1ao0A1 VAL 401 HB 0.09 0.01 0.16 -0.04 2.12 2.34 1ao0A1 VAL 401 HG13 0.24 0.02 -0.06 -0.04 0.97 1.12 1ao0A1 VAL 401 HG23 0.07 0.02 0.09 -0.04 0.95 1.09 1ao0A1 GLU 402 H 0.06 0.03 -0.45 -0.55 8.60 7.70 1ao0A1 GLU 402 HA 0.06 0.12 0.11 -0.75 4.29 3.82 1ao0A1 GLU 402 HB2 0.04 0.04 0.04 -0.04 2.09 2.18 1ao0A1 GLU 402 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 1ao0A1 GLU 402 HG2 0.03 0.03 -0.04 -0.04 2.34 2.32 1ao0A1 GLU 402 HG3 0.04 0.01 -0.31 -0.04 2.34 2.03 1ao0A1 GLU 403 H 0.08 0.14 -0.21 -0.55 8.60 8.06 1ao0A1 GLU 403 HA 0.08 0.10 0.49 -0.75 4.29 4.20 1ao0A1 GLU 403 HB2 0.14 -0.00 0.10 -0.04 2.09 2.28 1ao0A1 GLU 403 HB3 0.27 0.05 -0.15 -0.04 1.99 2.13 1ao0A1 GLU 403 HG2 0.04 0.07 0.05 -0.04 2.34 2.45 1ao0A1 GLU 403 HG3 0.03 -0.07 0.05 -0.04 2.34 2.32 1ao0A1 ILE 404 H 0.13 0.51 -0.20 -0.55 8.25 8.14 1ao0A1 ILE 404 HA 0.01 0.03 0.50 -0.75 4.18 3.97 1ao0A1 ILE 404 HB 0.17 0.14 -0.02 -0.04 1.89 2.14 1ao0A1 ILE 404 HG12 0.05 -0.05 -0.16 -0.04 1.49 1.29 1ao0A1 ILE 404 HG13 0.15 0.16 -0.32 -0.04 1.21 1.16 1ao0A1 ILE 404 HG23 0.11 -0.02 -0.22 -0.04 0.93 0.76 1ao0A1 ILE 404 HD13 0.15 -0.02 -0.22 -0.04 0.88 0.75 1ao0A1 ARG 405 H 0.08 0.72 -0.09 -0.55 8.46 8.62 1ao0A1 ARG 405 HA 0.01 -0.06 0.40 -0.75 4.34 3.94 1ao0A1 ARG 405 HB2 0.05 0.09 0.10 -0.04 1.90 2.09 1ao0A1 ARG 405 HB3 0.03 0.14 0.01 -0.04 1.80 1.94 1ao0A1 ARG 405 HG2 0.01 -0.07 -0.31 -0.04 1.67 1.25 1ao0A1 ARG 405 HG3 0.03 -0.14 -0.13 -0.04 1.67 1.39 1ao0A1 ARG 405 HD2 0.02 0.26 -0.62 -0.04 3.22 2.83 1ao0A1 ARG 405 HD3 0.03 -0.04 -0.20 -0.04 3.22 2.97 1ao0A1 GLN 406 H 0.04 0.49 -0.16 -0.55 8.47 8.30 1ao0A1 GLN 406 HA 0.02 0.08 0.37 -0.75 4.36 4.06 1ao0A1 GLN 406 HB2 0.05 0.10 0.21 -0.04 2.15 2.47 1ao0A1 GLN 406 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 1ao0A1 GLN 406 HG2 0.02 0.01 0.05 -0.04 2.40 2.44 1ao0A1 GLN 406 HG3 0.03 0.23 0.15 -0.04 2.39 2.76 1ao0A1 GLN 406 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 1ao0A1 GLN 406 HE22 0.03 0.00 -0.03 -0.04 7.69 7.64 1ao0A1 GLU 407 H 0.03 0.35 -0.34 -0.55 8.60 8.09 1ao0A1 GLU 407 HA 0.00 0.06 0.32 -0.75 4.29 3.92 1ao0A1 GLU 407 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.09 1ao0A1 GLU 407 HB3 -0.04 -0.00 0.23 -0.04 1.99 2.13 1ao0A1 GLU 407 HG2 -0.14 -0.08 -0.03 -0.04 2.34 2.05 1ao0A1 GLU 407 HG3 -0.05 0.01 -0.32 -0.04 2.34 1.94 1ao0A1 ILE 408 H -0.01 0.59 -0.01 -0.55 8.25 8.28 1ao0A1 ILE 408 HA -0.03 -0.00 0.61 -0.75 4.18 4.01 1ao0A1 ILE 408 HB -0.04 -0.02 -0.23 -0.04 1.89 1.56 1ao0A1 ILE 408 HG12 -0.02 0.30 0.09 -0.04 1.49 1.82 1ao0A1 ILE 408 HG13 -0.03 -0.12 -0.05 -0.04 1.21 0.98 1ao0A1 ILE 408 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.83 1ao0A1 ILE 408 HD13 -0.06 -0.04 -0.10 -0.04 0.88 0.65 1ao0A1 GLY 409 H -0.01 0.41 -0.40 -0.55 8.43 7.88 1ao0A1 GLY 409 HA2 -0.01 0.08 0.25 -0.51 4.01 3.81 1ao0A1 GLY 409 HA3 -0.02 0.04 0.51 -0.51 4.01 4.03 1ao0A1 ALA 410 H -0.03 0.10 -0.12 -0.55 8.40 7.81 1ao0A1 ALA 410 HA -0.07 0.05 0.36 -0.75 4.34 3.93 1ao0A1 ALA 410 HB3 -0.05 -0.03 0.01 -0.04 1.41 1.30 1ao0A1 ASP 411 H -0.14 0.69 0.42 -0.55 8.40 8.82 1ao0A1 ASP 411 HA -0.01 0.12 0.75 -0.75 4.63 4.73 1ao0A1 ASP 411 HB2 -0.41 0.07 0.11 -0.04 2.71 2.43 1ao0A1 ASP 411 HB3 0.08 -0.03 -0.00 -0.04 2.70 2.71 1ao0A1 THR 412 H 0.06 0.22 0.28 -0.55 8.28 8.30 1ao0A1 THR 412 HA 0.06 0.18 0.65 -0.75 4.39 4.53 1ao0A1 THR 412 HB 0.07 0.04 0.04 -0.04 4.32 4.43 1ao0A1 THR 412 HG23 0.17 0.01 -0.21 -0.04 1.22 1.15 1ao0A1 LEU 413 H 0.03 0.24 0.13 -0.55 8.37 8.23 1ao0A1 LEU 413 HA -0.07 0.41 0.82 -0.75 4.35 4.76 1ao0A1 LEU 413 HB2 -0.03 0.00 -0.07 -0.04 1.64 1.49 1ao0A1 LEU 413 HB3 0.02 -0.03 0.04 -0.04 1.64 1.64 1ao0A1 LEU 413 HG -0.15 -0.03 -0.29 -0.04 1.64 1.14 1ao0A1 LEU 413 HD13 -0.36 -0.00 -0.12 -0.04 0.93 0.41 1ao0A1 LEU 413 HD23 0.06 0.02 -0.16 -0.04 0.89 0.76 1ao0A1 SER 414 H -0.17 0.42 0.18 -0.55 8.46 8.33 1ao0A1 SER 414 HA 0.04 0.10 0.89 -0.75 4.49 4.76 1ao0A1 SER 414 HB2 -0.02 0.02 0.04 -0.04 3.95 3.94 1ao0A1 SER 414 HB3 0.02 0.06 -0.06 -0.04 3.93 3.90 1ao0A1 PHE 415 H 0.25 0.13 0.15 -0.55 8.34 8.32 1ao0A1 PHE 415 HA -0.01 0.19 1.02 -0.75 4.62 5.07 1ao0A1 PHE 415 HB2 -0.01 -0.10 0.12 -0.04 3.15 3.12 1ao0A1 PHE 415 HB3 -0.02 0.25 0.23 -0.04 3.06 3.47 1ao0A1 PHE 415 HD2 0.01 0.19 -0.14 -0.04 7.28 7.30 1ao0A1 PHE 415 HE2 0.02 -0.07 -0.10 -0.04 7.38 7.19 1ao0A1 PHE 415 HZ 0.00 -0.06 -0.10 -0.04 7.32 7.12 1ao0A1 LEU 416 H 0.11 0.43 0.19 -0.55 8.37 8.55 1ao0A1 LEU 416 HA 0.03 0.03 0.51 -0.75 4.35 4.17 1ao0A1 LEU 416 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 1ao0A1 LEU 416 HB3 -0.03 -0.09 -0.27 -0.04 1.64 1.21 1ao0A1 LEU 416 HG -0.04 -0.03 -0.14 -0.04 1.64 1.39 1ao0A1 LEU 416 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.76 1ao0A1 LEU 416 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.69 1ao0A1 SER 417 H -0.00 0.12 0.11 -0.55 8.46 8.14 1ao0A1 SER 417 HA -0.03 0.19 0.73 -0.75 4.49 4.64 1ao0A1 SER 417 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 1ao0A1 SER 417 HB3 -0.00 0.19 0.12 -0.04 3.93 4.19 1ao0A1 VAL 418 H -0.06 0.20 0.16 -0.55 8.24 7.99 1ao0A1 VAL 418 HA -0.15 0.14 0.18 -0.75 4.13 3.54 1ao0A1 VAL 418 HB -0.04 0.01 0.15 -0.04 2.12 2.19 1ao0A1 VAL 418 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.88 1ao0A1 VAL 418 HG23 -0.08 0.02 0.07 -0.04 0.95 0.92 1ao0A1 GLU 419 H -0.04 0.09 -0.04 -0.55 8.60 8.07 1ao0A1 GLU 419 HA -0.03 0.13 0.38 -0.75 4.29 4.01 1ao0A1 GLU 419 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 1ao0A1 GLU 419 HB3 -0.02 0.09 0.01 -0.04 1.99 2.02 1ao0A1 GLU 419 HG2 -0.02 0.07 0.03 -0.04 2.34 2.38 1ao0A1 GLU 419 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 1ao0A1 GLY 420 H -0.04 0.00 -0.46 -0.55 8.43 7.39 1ao0A1 GLY 420 HA2 -0.03 0.10 0.22 -0.51 4.01 3.79 1ao0A1 GLY 420 HA3 -0.03 0.04 0.22 -0.51 4.01 3.74 1ao0A1 LEU 421 H -0.08 0.47 -0.27 -0.55 8.37 7.94 1ao0A1 LEU 421 HA -0.07 0.05 0.17 -0.75 4.35 3.75 1ao0A1 LEU 421 HB2 -0.15 0.01 -0.02 -0.04 1.64 1.44 1ao0A1 LEU 421 HB3 -0.14 0.07 0.14 -0.04 1.64 1.67 1ao0A1 LEU 421 HG -0.08 0.01 -0.20 -0.04 1.64 1.33 1ao0A1 LEU 421 HD13 -0.03 0.01 0.02 -0.04 0.93 0.88 1ao0A1 LEU 421 HD23 -0.30 -0.03 0.01 -0.04 0.89 0.53 1ao0A1 LEU 422 H -0.06 0.50 -0.21 -0.55 8.37 8.05 1ao0A1 LEU 422 HA -0.06 -0.01 0.17 -0.75 4.35 3.69 1ao0A1 LEU 422 HB2 -0.04 0.05 0.18 -0.04 1.64 1.79 1ao0A1 LEU 422 HB3 -0.03 -0.01 0.00 -0.04 1.64 1.56 1ao0A1 LEU 422 HG -0.04 0.04 0.05 -0.04 1.64 1.65 1ao0A1 LEU 422 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1ao0A1 LEU 422 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.69 1ao0A1 LYS 423 H -0.05 0.67 -0.13 -0.55 8.42 8.36 1ao0A1 LYS 423 HA -0.05 -0.00 0.22 -0.75 4.32 3.74 1ao0A1 LYS 423 HB2 -0.04 0.05 0.08 -0.04 1.87 1.92 1ao0A1 LYS 423 HB3 -0.04 0.05 0.10 -0.04 1.79 1.86 1ao0A1 LYS 423 HG2 -0.04 0.02 -0.10 -0.04 1.46 1.31 1ao0A1 LYS 423 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1ao0A1 LYS 423 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1ao0A1 LYS 423 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 1ao0A1 LYS 423 HE2 -0.03 0.03 -0.09 -0.04 2.99 2.86 1ao0A1 LYS 423 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 1ao0A1 GLY 424 H -0.06 0.69 -0.14 -0.55 8.43 8.37 1ao0A1 GLY 424 HA2 -0.06 -0.02 0.15 -0.51 4.01 3.58 1ao0A1 GLY 424 HA3 -0.06 -0.02 0.15 -0.51 4.01 3.57 1ao0A1 ILE 425 H -0.11 0.54 -0.07 -0.55 8.25 8.06 1ao0A1 ILE 425 HA -0.18 -0.03 0.48 -0.75 4.18 3.70 1ao0A1 ILE 425 HB -0.24 0.04 0.09 -0.04 1.89 1.75 1ao0A1 ILE 425 HG12 -0.19 -0.05 -0.05 -0.04 1.49 1.17 1ao0A1 ILE 425 HG13 -0.13 0.29 0.09 -0.04 1.21 1.42 1ao0A1 ILE 425 HG23 -0.80 -0.04 -0.15 -0.04 0.93 -0.11 1ao0A1 ILE 425 HD13 -0.22 -0.04 -0.04 -0.04 0.88 0.54 1ao0A1 GLY 426 H -0.11 0.55 -0.09 -0.55 8.43 8.23 1ao0A1 GLY 426 HA2 -0.07 0.07 0.22 -0.51 4.01 3.72 1ao0A1 GLY 426 HA3 -0.08 0.06 0.22 -0.51 4.01 3.70 1ao0A1 ARG 427 H -0.10 0.05 -0.05 -0.55 8.46 7.80 1ao0A1 ARG 427 HA -0.08 0.07 0.45 -0.75 4.34 4.03 1ao0A1 ARG 427 HB2 -0.00 -0.02 0.12 -0.04 1.90 1.96 1ao0A1 ARG 427 HB3 0.13 0.01 0.14 -0.04 1.80 2.04 1ao0A1 ARG 427 HG2 0.12 0.00 0.02 -0.04 1.67 1.77 1ao0A1 ARG 427 HG3 -0.14 0.02 -0.12 -0.04 1.67 1.39 1ao0A1 ARG 427 HD2 0.22 -0.04 -0.06 -0.04 3.22 3.29 1ao0A1 ARG 427 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.05 1ao0A1 LYS 428 H -0.31 0.09 0.13 -0.55 8.42 7.77 1ao0A1 LYS 428 HA -0.12 0.26 0.90 -0.75 4.32 4.60 1ao0A1 LYS 428 HB2 -0.26 -0.06 -0.00 -0.04 1.87 1.51 1ao0A1 LYS 428 HB3 -0.13 -0.03 0.14 -0.04 1.79 1.73 1ao0A1 LYS 428 HG2 -0.13 0.13 -0.01 -0.04 1.46 1.41 1ao0A1 LYS 428 HG3 -0.11 -0.05 0.02 -0.04 1.46 1.28 1ao0A1 LYS 428 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 1ao0A1 LYS 428 HD3 -0.07 -0.08 0.01 -0.04 1.68 1.49 1ao0A1 LYS 428 HE2 -0.08 0.00 -0.05 -0.04 2.99 2.82 1ao0A1 LYS 428 HE3 -0.08 0.30 -0.37 -0.04 2.99 2.79 1ao0A1 TYR 429 H -0.33 0.09 -0.15 -0.55 8.29 7.35 1ao0A1 TYR 429 HA 0.00 0.07 0.62 -0.75 4.56 4.49 1ao0A1 TYR 429 HB2 0.00 -0.06 -0.35 -0.04 3.06 2.62 1ao0A1 TYR 429 HB3 0.00 -0.01 -0.11 -0.04 2.98 2.83 1ao0A1 TYR 429 HD2 0.01 0.21 0.03 -0.04 7.15 7.36 1ao0A1 TYR 429 HE2 0.03 0.02 0.02 -0.04 6.85 6.88 1ao0A1 ASP 430 H 0.11 0.15 0.06 -0.55 8.40 8.16 1ao0A1 ASP 430 HA 0.03 0.24 0.91 -0.75 4.63 5.06 1ao0A1 ASP 430 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 1ao0A1 ASP 430 HB3 0.04 -0.03 0.23 -0.04 2.70 2.89 1ao0A1 ASP 431 H 0.05 0.52 -0.03 -0.55 8.40 8.40 1ao0A1 ASP 431 HA 0.02 0.10 -0.03 -0.75 4.63 3.97 1ao0A1 ASP 431 HB2 0.02 -0.05 0.14 -0.04 2.71 2.77 1ao0A1 ASP 431 HB3 0.02 0.27 0.38 -0.04 2.70 3.34 1ao0A1 SER 432 H 0.01 0.20 0.07 -0.55 8.46 8.20 1ao0A1 SER 432 HA 0.01 0.11 0.28 -0.75 4.49 4.14 1ao0A1 SER 432 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 1ao0A1 SER 432 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 1ao0A1 ASN 433 H 0.02 -0.07 -0.72 -0.55 8.53 7.21 1ao0A1 ASN 433 HA 0.01 0.19 0.43 -0.75 4.76 4.64 1ao0A1 ASN 433 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 1ao0A1 ASN 433 HB3 0.01 0.07 0.00 -0.04 2.79 2.84 1ao0A1 ASN 433 HD21 0.00 0.03 -0.08 -0.04 7.03 6.94 1ao0A1 ASN 433 HD22 0.01 0.01 -0.11 -0.04 7.74 7.61 1ao0A1 CYS 434 H 0.04 0.38 0.01 -0.55 8.50 8.39 1ao0A1 CYS 434 HA 0.12 0.12 0.17 -0.75 4.58 4.23 1ao0A1 CYS 434 HB2 0.04 0.06 -0.44 -0.04 2.97 2.59 1ao0A1 CYS 434 HB3 0.06 -0.04 0.04 -0.04 2.97 2.99 1ao0A1 GLY 435 H 0.05 -0.01 -0.36 -0.55 8.43 7.56 1ao0A1 GLY 435 HA2 -0.06 0.36 0.19 -0.51 4.01 4.00 1ao0A1 GLY 435 HA3 -0.10 -0.00 0.57 -0.51 4.01 3.97 1ao0A1 GLN 436 H 0.03 0.46 0.03 -0.55 8.47 8.45 1ao0A1 GLN 436 HA 0.05 0.16 0.90 -0.75 4.36 4.72 1ao0A1 GLN 436 HB2 0.06 0.07 -0.00 -0.04 2.15 2.23 1ao0A1 GLN 436 HB3 0.10 0.02 -0.01 -0.04 2.02 2.08 1ao0A1 GLN 436 HG2 0.15 -0.00 -0.12 -0.04 2.40 2.38 1ao0A1 GLN 436 HG3 0.09 0.05 -0.44 -0.04 2.39 2.04 1ao0A1 GLN 436 HE21 -0.01 -0.02 -0.12 -0.04 6.97 6.79 1ao0A1 GLN 436 HE22 0.09 -0.01 -0.06 -0.04 7.69 7.67 1ao0A1 CYS 437 H 0.01 0.86 -0.05 -0.55 8.50 8.77 1ao0A1 CYS 437 HA -0.02 0.12 0.78 -0.75 4.58 4.70 1ao0A1 CYS 437 HB2 -0.11 0.27 0.06 -0.04 2.97 3.14 1ao0A1 CYS 437 HB3 -0.04 -0.03 0.04 -0.04 2.97 2.89 1ao0A1 LEU 438 H -0.00 0.28 0.12 -0.55 8.37 8.23 1ao0A1 LEU 438 HA 0.25 0.17 0.84 -0.75 4.35 4.85 1ao0A1 LEU 438 HB2 0.10 0.02 0.08 -0.04 1.64 1.80 1ao0A1 LEU 438 HB3 0.35 -0.02 0.19 -0.04 1.64 2.12 1ao0A1 LEU 438 HG 0.06 0.12 -0.25 -0.04 1.64 1.53 1ao0A1 LEU 438 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 1ao0A1 LEU 438 HD23 0.12 0.09 -0.25 -0.04 0.89 0.81 1ao0A1 ALA 439 H -0.10 0.14 -0.00 -0.55 8.40 7.89 1ao0A1 ALA 439 HA -0.31 0.09 0.15 -0.75 4.34 3.51 1ao0A1 ALA 439 HB3 -0.54 0.04 0.03 -0.04 1.41 0.90 1ao0A1 CYS 440 H -0.31 0.03 -0.18 -0.55 8.50 7.49 1ao0A1 CYS 440 HA -0.08 0.17 0.19 -0.75 4.58 4.10 1ao0A1 CYS 440 HB2 -0.29 0.08 0.07 -0.04 2.97 2.79 1ao0A1 CYS 440 HB3 -0.20 -0.00 -0.10 -0.04 2.97 2.62 1ao0A1 PHE 441 H -0.26 0.08 -0.52 -0.55 8.34 7.09 1ao0A1 PHE 441 HA -0.01 0.27 0.86 -0.75 4.62 4.99 1ao0A1 PHE 441 HB2 -0.00 0.01 0.14 -0.04 3.15 3.26 1ao0A1 PHE 441 HB3 -0.02 0.03 0.05 -0.04 3.06 3.08 1ao0A1 PHE 441 HD2 -0.01 0.22 -0.11 -0.04 7.28 7.33 1ao0A1 PHE 441 HE2 0.03 0.03 -0.01 -0.04 7.38 7.39 1ao0A1 PHE 441 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.28 1ao0A1 THR 442 H 0.12 0.50 0.17 -0.55 8.28 8.52 1ao0A1 THR 442 HA 0.11 0.15 0.36 -0.75 4.39 4.26 1ao0A1 THR 442 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1ao0A1 THR 442 HG23 0.11 0.03 0.06 -0.04 1.22 1.38 1ao0A1 GLY 443 H -0.22 0.53 0.13 -0.55 8.43 8.32 1ao0A1 GLY 443 HA2 -0.88 0.04 0.25 -0.51 4.01 2.91 1ao0A1 GLY 443 HA3 -0.90 0.18 0.61 -0.51 4.01 3.38 1ao0A1 LYS 444 H -0.18 0.02 -0.34 -0.55 8.42 7.37 1ao0A1 LYS 444 HA -0.01 0.17 0.60 -0.75 4.32 4.33 1ao0A1 LYS 444 HB2 -0.04 0.07 -0.07 -0.04 1.87 1.79 1ao0A1 LYS 444 HB3 -0.05 -0.09 0.09 -0.04 1.79 1.70 1ao0A1 LYS 444 HG2 0.00 0.03 -0.15 -0.04 1.46 1.29 1ao0A1 LYS 444 HG3 0.00 0.04 -0.03 -0.04 1.46 1.43 1ao0A1 LYS 444 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1ao0A1 LYS 444 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 1ao0A1 LYS 444 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 1ao0A1 LYS 444 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1ao0A1 TYR 445 H 0.28 0.29 0.15 -0.55 8.29 8.47 1ao0A1 TYR 445 HA 0.09 -0.01 0.73 -0.75 4.56 4.61 1ao0A1 TYR 445 HB2 0.02 0.10 0.11 -0.04 3.06 3.25 1ao0A1 TYR 445 HB3 0.17 -0.07 -0.06 -0.04 2.98 2.97 1ao0A1 TYR 445 HD2 0.14 0.02 0.02 -0.04 7.15 7.28 1ao0A1 TYR 445 HE2 0.08 0.07 -0.03 -0.04 6.85 6.92 1ao0A1 PRO 446 HA 0.02 0.12 0.19 -0.51 4.44 4.27 1ao0A1 PRO 446 HB2 -0.07 0.09 0.03 -0.04 2.28 2.29 1ao0A1 PRO 446 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 1ao0A1 PRO 446 HG2 -0.20 0.00 -0.14 -0.04 2.03 1.66 1ao0A1 PRO 446 HG3 -0.18 0.02 0.07 -0.04 2.03 1.89 1ao0A1 PRO 446 HD2 0.32 0.04 0.15 -0.04 3.68 4.15 1ao0A1 PRO 446 HD3 0.01 0.06 0.30 -0.04 3.65 3.99 1ao0A1 THR 447 H 0.21 0.14 -0.31 -0.55 8.28 7.78 1ao0A1 THR 447 HA 0.03 0.14 0.12 -0.75 4.39 3.93 1ao0A1 THR 447 HB 0.07 -0.03 0.18 -0.04 4.32 4.49 1ao0A1 THR 447 HG23 0.03 0.00 -0.12 -0.04 1.22 1.10 1ao0A1 GLU 448 H -0.07 0.09 0.06 -0.55 8.60 8.13 1ao0A1 GLU 448 HA -0.15 0.17 0.67 -0.75 4.29 4.23 1ao0A1 GLU 448 HB2 -0.19 0.06 0.07 -0.04 2.09 1.98 1ao0A1 GLU 448 HB3 -0.07 0.04 0.05 -0.04 1.99 1.96 1ao0A1 GLU 448 HG2 -0.75 -0.07 -0.02 -0.04 2.34 1.46 1ao0A1 GLU 448 HG3 0.04 0.03 -0.03 -0.04 2.34 2.33 1ao0A1 ILE 449 H -0.32 0.24 0.11 -0.55 8.25 7.74 1ao0A1 ILE 449 HA -0.57 0.08 0.64 -0.75 4.18 3.57 1ao0A1 ILE 449 HB -0.49 0.02 0.17 -0.04 1.89 1.55 1ao0A1 ILE 449 HG12 -0.42 0.07 -0.10 -0.04 1.49 0.99 1ao0A1 ILE 449 HG13 -1.03 0.00 -0.02 -0.04 1.21 0.12 1ao0A1 ILE 449 HG23 -0.97 0.04 -0.02 -0.04 0.93 -0.06 1ao0A1 ILE 449 HD13 -0.41 0.03 -0.12 -0.04 0.88 0.34 1ao0A1 TYR 450 H -0.50 0.14 -0.02 -0.55 8.29 7.36 1ao0A1 TYR 450 HA -0.09 0.15 0.58 -0.75 4.56 4.43 1ao0A1 TYR 450 HB2 -0.10 -0.02 0.08 -0.04 3.06 2.98 1ao0A1 TYR 450 HB3 -0.07 -0.07 0.16 -0.04 2.98 2.96 1ao0A1 TYR 450 HD2 -0.06 0.08 -0.07 -0.04 7.15 7.06 1ao0A1 TYR 450 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.70 1ao0A1 GLN 451 H 0.07 0.12 0.17 -0.55 8.47 8.28 1ao0A1 GLN 451 HA -0.05 0.25 0.59 -0.75 4.36 4.39 1ao0A1 GLN 451 HB2 0.00 -0.01 0.12 -0.04 2.15 2.23 1ao0A1 GLN 451 HB3 -0.00 -0.01 0.00 -0.04 2.02 1.97 1ao0A1 GLN 451 HG2 -0.02 0.03 0.08 -0.04 2.40 2.46 1ao0A1 GLN 451 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 1ao0A1 GLN 451 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.92 1ao0A1 GLN 451 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1ao0A1 ASP 452 H 0.02 -0.03 -0.05 -0.55 8.40 7.79 1ao0A1 ASP 452 HA -0.02 0.22 0.67 -0.75 4.63 4.75 1ao0A1 ASP 452 HB2 -0.03 0.02 0.02 -0.04 2.71 2.69 1ao0A1 ASP 452 HB3 -0.02 0.03 0.04 -0.04 2.70 2.71 1ao0A1 THR 453 H -0.02 0.01 -0.53 -0.55 8.28 7.19 1ao0A1 THR 453 HA -0.03 -0.08 0.40 -0.75 4.39 3.93 1ao0A1 THR 453 HB -0.29 0.15 0.04 -0.04 4.32 4.19 1ao0A1 THR 453 HG23 -0.31 -0.01 -0.06 -0.04 1.22 0.80 1ao0A1 VAL 454 H -0.02 0.02 0.17 -0.55 8.24 7.85 1ao0A1 VAL 454 HA 0.00 0.18 0.80 -0.75 4.13 4.36 1ao0A1 VAL 454 HB -0.06 -0.01 0.02 -0.04 2.12 2.03 1ao0A1 VAL 454 HG13 -0.03 0.05 -0.02 -0.04 0.97 0.93 1ao0A1 VAL 454 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.72 1ao0A1 LEU 455 H 0.03 0.15 0.09 -0.55 8.37 8.09 1ao0A1 LEU 455 HA 0.16 0.18 0.59 -0.75 4.35 4.52 1ao0A1 LEU 455 HB2 -0.14 -0.03 0.13 -0.04 1.64 1.56 1ao0A1 LEU 455 HB3 0.05 -0.07 0.03 -0.04 1.64 1.61 1ao0A1 LEU 455 HG 0.20 0.03 0.03 -0.04 1.64 1.87 1ao0A1 LEU 455 HD13 0.13 0.02 0.04 -0.04 0.93 1.08 1ao0A1 LEU 455 HD23 -0.34 0.02 0.07 -0.04 0.89 0.61 1ao0A1 PRO 456 HA 0.01 0.10 0.22 -0.51 4.44 4.25 1ao0A1 PRO 456 HB2 -0.01 0.05 -0.14 -0.04 2.28 2.15 1ao0A1 PRO 456 HB3 -0.01 -0.06 -0.22 -0.04 2.02 1.69 1ao0A1 PRO 456 HG2 -0.07 -0.06 -0.23 -0.04 2.03 1.63 1ao0A1 PRO 456 HG3 0.01 0.13 -0.16 -0.04 2.03 1.97 1ao0A1 PRO 456 HD2 -0.11 0.16 0.23 -0.04 3.68 3.92 1ao0A1 PRO 456 HD3 0.07 0.22 0.27 -0.04 3.65 4.17 1ao0A1 HIS 457 H 0.12 0.08 -0.37 -0.55 8.41 7.70 1ao0A1 HIS 457 HA 0.04 0.11 0.53 -0.75 4.63 4.55 1ao0A1 HIS 457 HB2 0.05 0.00 0.02 -0.04 3.26 3.29 1ao0A1 HIS 457 HB3 0.09 -0.02 -0.04 -0.04 3.20 3.19 1ao0A1 HIS 457 HD2 -0.00 0.02 -0.26 -0.04 6.97 6.68 1ao0A1 HIS 457 HE1 0.05 0.07 -0.02 -0.04 7.75 7.81 1ao0A1 VAL 458 H -0.47 0.46 -0.25 -0.55 8.24 7.43 1ao0A1 VAL 458 HA -0.25 0.04 0.29 -0.75 4.13 3.46 1ao0A1 VAL 458 HB -0.19 0.14 0.05 -0.04 2.12 2.07 1ao0A1 VAL 458 HG13 -0.08 0.00 0.02 -0.04 0.97 0.88 1ao0A1 VAL 458 HG23 -0.45 -0.03 0.06 -0.04 0.95 0.48 1ao0A1 LYS 459 H -0.06 0.21 -0.81 -0.55 8.42 7.22 1ao0A1 LYS 459 HA -0.03 0.15 0.50 -0.75 4.32 4.19 1ao0A1 LYS 459 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 1ao0A1 LYS 459 HB3 -0.02 0.05 0.05 -0.04 1.79 1.83 1ao0A1 LYS 459 HG2 -0.04 -0.02 -0.18 -0.04 1.46 1.18 1ao0A1 LYS 459 HG3 -0.03 0.07 -0.14 -0.04 1.46 1.33 1ao0A1 LYS 459 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1ao0A1 LYS 459 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1ao0A1 LYS 459 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 1ao0A1 LYS 459 HE3 0.01 0.06 -0.13 -0.04 2.99 2.89