============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 15 1.000 9.644 -3.911 0.279 -99.200 -91.000 HIS 24 0.900 1.584 10.724 -7.720 -99.200 -91.000 PHE 34 1.000 -1.692 8.452 5.635 -99.200 -91.000 PHE 43 1.000 6.676 2.308 -2.534 -99.200 -91.000 PHE 64 1.000 -8.920 1.794 11.986 -99.200 -91.000 HIS 68 0.900 -8.978 2.966 5.796 -99.200 -91.000 HIS 83 0.900 -5.719 6.140 5.039 -99.200 -91.000 PHE 84 1.000 -6.172 0.677 -2.221 -99.200 -91.000 PHE 96 1.000 -11.068 -0.737 0.006 -99.200 -91.000 PHE 99 1.000 -10.051 -11.600 -3.324 -99.200 -91.000 PHE 133 1.000 7.971 0.253 2.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ax3A2 MET 1 HA -0.00 -0.01 0.19 -0.75 4.52 3.95 1ax3A2 MET 1 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.11 1ax3A2 MET 1 HB3 -0.00 -0.00 -0.02 -0.04 2.03 1.96 1ax3A2 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 1ax3A2 MET 1 HG3 -0.00 0.01 0.01 -0.04 2.56 2.54 1ax3A2 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1ax3A2 ILE 2 H -0.00 0.23 0.02 -0.55 8.25 7.95 1ax3A2 ILE 2 HA -0.00 0.03 0.53 -0.75 4.18 3.99 1ax3A2 ILE 2 HB -0.00 0.03 0.21 -0.04 1.89 2.08 1ax3A2 ILE 2 HG12 -0.00 -0.00 -0.00 -0.04 1.49 1.44 1ax3A2 ILE 2 HG13 -0.00 0.00 0.07 -0.04 1.21 1.24 1ax3A2 ILE 2 HG23 -0.00 0.01 0.03 -0.04 0.93 0.92 1ax3A2 ILE 2 HD13 -0.00 0.00 0.03 -0.04 0.88 0.87 1ax3A2 ALA 3 H -0.00 0.61 0.09 -0.55 8.40 8.55 1ax3A2 ALA 3 HA -0.00 0.15 0.70 -0.75 4.34 4.43 1ax3A2 ALA 3 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.34 1ax3A2 GLU 4 H -0.00 -0.01 -0.02 -0.55 8.60 8.02 1ax3A2 GLU 4 HA -0.00 0.09 0.46 -0.75 4.29 4.08 1ax3A2 GLU 4 HB2 -0.00 0.03 0.11 -0.04 2.09 2.19 1ax3A2 GLU 4 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 1ax3A2 GLU 4 HG2 -0.01 0.19 -0.32 -0.04 2.34 2.16 1ax3A2 GLU 4 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1ax3A2 PRO 5 HA -0.00 0.05 0.35 -0.51 4.44 4.32 1ax3A2 PRO 5 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.22 1ax3A2 PRO 5 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 1ax3A2 PRO 5 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1ax3A2 PRO 5 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1ax3A2 PRO 5 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 1ax3A2 PRO 5 HD3 -0.00 0.13 0.22 -0.04 3.65 3.97 1ax3A2 LEU 6 H -0.00 0.13 0.10 -0.55 8.37 8.05 1ax3A2 LEU 6 HA -0.00 0.10 0.47 -0.75 4.35 4.16 1ax3A2 LEU 6 HB2 -0.00 -0.04 0.21 -0.04 1.64 1.77 1ax3A2 LEU 6 HB3 -0.00 -0.02 0.14 -0.04 1.64 1.71 1ax3A2 LEU 6 HG -0.00 0.04 0.07 -0.04 1.64 1.70 1ax3A2 LEU 6 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1ax3A2 LEU 6 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.79 1ax3A2 GLN 7 H -0.00 0.83 0.08 -0.55 8.47 8.84 1ax3A2 GLN 7 HA -0.00 0.03 0.39 -0.75 4.36 4.02 1ax3A2 GLN 7 HB2 -0.00 -0.13 0.10 -0.04 2.15 2.08 1ax3A2 GLN 7 HB3 -0.00 0.12 -0.10 -0.04 2.02 2.00 1ax3A2 GLN 7 HG2 -0.00 -0.14 -0.54 -0.04 2.40 1.68 1ax3A2 GLN 7 HG3 -0.00 0.15 -0.45 -0.04 2.39 2.04 1ax3A2 GLN 7 HE21 -0.00 0.58 -0.01 -0.04 6.97 7.49 1ax3A2 GLN 7 HE22 0.00 -0.07 -0.05 -0.04 7.69 7.54 1ax3A2 ASN 8 H -0.00 0.12 0.11 -0.55 8.53 8.22 1ax3A2 ASN 8 HA -0.01 0.06 0.55 -0.75 4.76 4.61 1ax3A2 ASN 8 HB2 -0.01 0.05 0.13 -0.04 2.88 3.02 1ax3A2 ASN 8 HB3 -0.00 0.05 0.14 -0.04 2.79 2.94 1ax3A2 ASN 8 HD21 -0.01 0.06 0.06 -0.04 7.03 7.09 1ax3A2 ASN 8 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.70 1ax3A2 GLU 9 H -0.01 0.12 0.14 -0.55 8.60 8.30 1ax3A2 GLU 9 HA -0.00 0.21 0.31 -0.75 4.29 4.06 1ax3A2 GLU 9 HB2 -0.02 -0.14 -0.32 -0.04 2.09 1.58 1ax3A2 GLU 9 HB3 -0.00 -0.07 -0.01 -0.04 1.99 1.86 1ax3A2 GLU 9 HG2 -0.02 0.00 0.10 -0.04 2.34 2.38 1ax3A2 GLU 9 HG3 -0.02 0.10 0.10 -0.04 2.34 2.47 1ax3A2 ILE 10 H 0.00 0.01 -0.61 -0.55 8.25 7.10 1ax3A2 ILE 10 HA 0.01 0.12 0.30 -0.75 4.18 3.85 1ax3A2 ILE 10 HB 0.01 0.05 0.11 -0.04 1.89 2.01 1ax3A2 ILE 10 HG12 0.00 0.08 -0.40 -0.04 1.49 1.14 1ax3A2 ILE 10 HG13 0.01 0.07 -0.15 -0.04 1.21 1.10 1ax3A2 ILE 10 HG23 0.00 0.02 0.01 -0.04 0.93 0.93 1ax3A2 ILE 10 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1ax3A2 GLY 11 H 0.04 -0.00 -0.46 -0.55 8.43 7.45 1ax3A2 GLY 11 HA2 0.07 -0.11 0.40 -0.51 4.01 3.85 1ax3A2 GLY 11 HA3 0.04 0.30 0.78 -0.51 4.01 4.62 1ax3A2 GLU 12 H 0.03 0.51 -0.01 -0.55 8.60 8.59 1ax3A2 GLU 12 HA 0.07 0.00 0.58 -0.75 4.29 4.19 1ax3A2 GLU 12 HB2 0.03 0.10 0.18 -0.04 2.09 2.35 1ax3A2 GLU 12 HB3 0.01 0.09 0.26 -0.04 1.99 2.31 1ax3A2 GLU 12 HG2 0.01 -0.08 0.15 -0.04 2.34 2.38 1ax3A2 GLU 12 HG3 0.04 -0.15 0.11 -0.04 2.34 2.29 1ax3A2 GLU 13 H 0.05 0.73 -0.33 -0.55 8.60 8.50 1ax3A2 GLU 13 HA -0.09 0.12 0.51 -0.75 4.29 4.07 1ax3A2 GLU 13 HB2 -0.38 0.09 0.09 -0.04 2.09 1.84 1ax3A2 GLU 13 HB3 -0.21 0.03 0.11 -0.04 1.99 1.87 1ax3A2 GLU 13 HG2 -0.04 -0.06 -0.09 -0.04 2.34 2.11 1ax3A2 GLU 13 HG3 0.03 -0.16 -0.24 -0.04 2.34 1.92 1ax3A2 VAL 14 H -0.06 0.59 -0.47 -0.55 8.24 7.75 1ax3A2 VAL 14 HA -0.03 0.05 0.18 -0.75 4.13 3.57 1ax3A2 VAL 14 HB -0.06 0.01 0.04 -0.04 2.12 2.07 1ax3A2 VAL 14 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.69 1ax3A2 VAL 14 HG23 -0.03 0.00 0.07 -0.04 0.95 0.95 1ax3A2 PHE 15 H -0.02 -0.12 -0.60 -0.55 8.34 7.05 1ax3A2 PHE 15 HA 0.04 0.30 0.50 -0.75 4.62 4.71 1ax3A2 PHE 15 HB2 -0.01 -0.03 0.17 -0.04 3.15 3.23 1ax3A2 PHE 15 HB3 0.04 -0.07 0.07 -0.04 3.06 3.06 1ax3A2 PHE 15 HD2 -0.02 0.07 -0.05 -0.04 7.28 7.24 1ax3A2 PHE 15 HE2 -0.06 -0.04 -0.16 -0.04 7.38 7.08 1ax3A2 PHE 15 HZ -0.05 0.00 -0.14 -0.04 7.32 7.09 1ax3A2 VAL 16 H 0.18 0.83 0.32 -0.55 8.24 9.01 1ax3A2 VAL 16 HA 0.11 0.23 0.72 -0.75 4.13 4.44 1ax3A2 VAL 16 HB 0.07 -0.08 -0.01 -0.04 2.12 2.06 1ax3A2 VAL 16 HG13 0.04 -0.01 -0.32 -0.04 0.97 0.64 1ax3A2 VAL 16 HG23 0.06 0.11 0.08 -0.04 0.95 1.15 1ax3A2 SER 17 H 0.14 0.57 0.12 -0.55 8.46 8.74 1ax3A2 SER 17 HA 0.18 0.03 0.25 -0.75 4.49 4.19 1ax3A2 SER 17 HB2 0.02 0.06 -0.03 -0.04 3.95 3.96 1ax3A2 SER 17 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 1ax3A2 PRO 18 HA 0.10 0.10 0.06 -0.51 4.44 4.20 1ax3A2 PRO 18 HB2 0.13 0.03 -0.04 -0.04 2.28 2.36 1ax3A2 PRO 18 HB3 0.13 0.01 -0.03 -0.04 2.02 2.09 1ax3A2 PRO 18 HG2 0.14 0.02 0.01 -0.04 2.03 2.16 1ax3A2 PRO 18 HG3 0.16 0.02 -0.00 -0.04 2.03 2.17 1ax3A2 PRO 18 HD2 0.20 0.09 0.10 -0.04 3.68 4.02 1ax3A2 PRO 18 HD3 0.25 0.09 0.03 -0.04 3.65 3.97 1ax3A2 ILE 19 H 0.08 0.20 -0.09 -0.55 8.25 7.89 1ax3A2 ILE 19 HA 0.06 0.17 0.89 -0.75 4.18 4.54 1ax3A2 ILE 19 HB 0.08 -0.00 -0.19 -0.04 1.89 1.74 1ax3A2 ILE 19 HG12 0.29 0.04 -0.12 -0.04 1.49 1.66 1ax3A2 ILE 19 HG13 0.17 0.02 -0.52 -0.04 1.21 0.84 1ax3A2 ILE 19 HG23 0.14 0.01 0.13 -0.04 0.93 1.17 1ax3A2 ILE 19 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 1ax3A2 THR 20 H 0.03 0.18 0.24 -0.55 8.28 8.17 1ax3A2 THR 20 HA 0.00 0.22 0.60 -0.75 4.39 4.46 1ax3A2 THR 20 HB 0.01 -0.12 0.28 -0.04 4.32 4.45 1ax3A2 THR 20 HG23 -0.00 0.05 0.08 -0.04 1.22 1.31 1ax3A2 GLY 21 H -0.01 0.82 0.39 -0.55 8.43 9.08 1ax3A2 GLY 21 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1ax3A2 GLY 21 HA3 0.02 0.19 0.61 -0.51 4.01 4.32 1ax3A2 GLU 22 H 0.03 0.74 0.30 -0.55 8.60 9.12 1ax3A2 GLU 22 HA -0.08 0.09 0.94 -0.75 4.29 4.49 1ax3A2 GLU 22 HB2 0.00 -0.03 0.00 -0.04 2.09 2.02 1ax3A2 GLU 22 HB3 0.11 -0.02 0.15 -0.04 1.99 2.19 1ax3A2 GLU 22 HG2 -0.06 -0.04 -0.04 -0.04 2.34 2.16 1ax3A2 GLU 22 HG3 -0.50 0.20 -0.18 -0.04 2.34 1.82 1ax3A2 ILE 23 H -0.17 0.63 0.29 -0.55 8.25 8.46 1ax3A2 ILE 23 HA -0.06 0.18 0.94 -0.75 4.18 4.48 1ax3A2 ILE 23 HB -0.18 0.03 0.14 -0.04 1.89 1.83 1ax3A2 ILE 23 HG12 -0.17 -0.05 0.06 -0.04 1.49 1.28 1ax3A2 ILE 23 HG13 -0.23 0.01 -0.03 -0.04 1.21 0.92 1ax3A2 ILE 23 HG23 -0.16 0.02 -0.03 -0.04 0.93 0.72 1ax3A2 ILE 23 HD13 -0.69 -0.02 -0.09 -0.04 0.88 0.03 1ax3A2 HIS 24 H 0.05 0.71 0.43 -0.55 8.41 9.06 1ax3A2 HIS 24 HA -0.01 0.21 0.71 -0.75 4.63 4.80 1ax3A2 HIS 24 HB2 0.01 -0.08 -0.06 -0.04 3.26 3.09 1ax3A2 HIS 24 HB3 0.01 -0.06 -0.04 -0.04 3.20 3.06 1ax3A2 HIS 24 HD2 -0.01 0.02 -0.31 -0.04 6.97 6.62 1ax3A2 HIS 24 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 1ax3A2 PRO 25 HA 0.08 0.15 0.46 -0.51 4.44 4.63 1ax3A2 PRO 25 HB2 0.06 -0.07 0.17 -0.04 2.28 2.40 1ax3A2 PRO 25 HB3 0.05 0.10 0.24 -0.04 2.02 2.37 1ax3A2 PRO 25 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 1ax3A2 PRO 25 HG3 0.02 0.08 0.09 -0.04 2.03 2.19 1ax3A2 PRO 25 HD2 0.10 0.07 0.14 -0.04 3.68 3.94 1ax3A2 PRO 25 HD3 0.03 0.21 0.17 -0.04 3.65 4.02 1ax3A2 ILE 26 H 0.12 0.46 -0.55 -0.55 8.25 7.73 1ax3A2 ILE 26 HA 0.07 -0.03 0.17 -0.75 4.18 3.64 1ax3A2 ILE 26 HB 0.08 0.01 -0.52 -0.04 1.89 1.43 1ax3A2 ILE 26 HG12 0.06 -0.01 -0.23 -0.04 1.49 1.27 1ax3A2 ILE 26 HG13 0.05 -0.09 -0.40 -0.04 1.21 0.73 1ax3A2 ILE 26 HG23 0.05 0.03 -0.09 -0.04 0.93 0.89 1ax3A2 ILE 26 HD13 -0.00 0.03 -0.28 -0.04 0.88 0.58 1ax3A2 THR 27 H 0.05 0.55 -0.62 -0.55 8.28 7.72 1ax3A2 THR 27 HA 0.02 0.20 0.39 -0.75 4.39 4.26 1ax3A2 THR 27 HB 0.02 -0.00 -0.05 -0.04 4.32 4.24 1ax3A2 THR 27 HG23 0.03 0.06 0.10 -0.04 1.22 1.37 1ax3A2 ASP 28 H 0.04 -0.03 -0.54 -0.55 8.40 7.32 1ax3A2 ASP 28 HA -0.02 0.09 0.24 -0.75 4.63 4.19 1ax3A2 ASP 28 HB2 -0.11 -0.05 -0.18 -0.04 2.71 2.34 1ax3A2 ASP 28 HB3 -0.16 0.03 -0.02 -0.04 2.70 2.51 1ax3A2 VAL 29 H 0.02 0.55 -0.55 -0.55 8.24 7.71 1ax3A2 VAL 29 HA -0.00 0.04 0.36 -0.75 4.13 3.78 1ax3A2 VAL 29 HB 0.11 0.02 -0.05 -0.04 2.12 2.16 1ax3A2 VAL 29 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.91 1ax3A2 VAL 29 HG23 0.03 -0.06 -0.20 -0.04 0.95 0.69 1ax3A2 PRO 30 HA -0.01 0.14 0.34 -0.51 4.44 4.40 1ax3A2 PRO 30 HB2 -0.01 -0.01 0.18 -0.04 2.28 2.40 1ax3A2 PRO 30 HB3 -0.01 0.09 0.08 -0.04 2.02 2.13 1ax3A2 PRO 30 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 1ax3A2 PRO 30 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1ax3A2 PRO 30 HD2 0.04 0.07 0.08 -0.04 3.68 3.83 1ax3A2 PRO 30 HD3 -0.01 0.24 0.22 -0.04 3.65 4.06 1ax3A2 ASP 31 H -0.02 0.61 -0.34 -0.55 8.40 8.10 1ax3A2 ASP 31 HA -0.14 0.05 0.45 -0.75 4.63 4.23 1ax3A2 ASP 31 HB2 -0.13 0.23 -0.01 -0.04 2.71 2.76 1ax3A2 ASP 31 HB3 -0.18 -0.01 -0.11 -0.04 2.70 2.36 1ax3A2 GLN 32 H -0.14 0.23 0.05 -0.55 8.47 8.07 1ax3A2 GLN 32 HA -0.09 0.11 0.29 -0.75 4.36 3.91 1ax3A2 GLN 32 HB2 -0.09 0.07 -0.02 -0.04 2.15 2.07 1ax3A2 GLN 32 HB3 -0.09 0.06 0.10 -0.04 2.02 2.05 1ax3A2 GLN 32 HG2 -0.16 0.00 -0.04 -0.04 2.40 2.17 1ax3A2 GLN 32 HG3 -0.10 0.08 -0.01 -0.04 2.39 2.32 1ax3A2 GLN 32 HE21 -0.21 0.03 -0.03 -0.04 6.97 6.72 1ax3A2 GLN 32 HE22 -0.21 0.07 -0.00 -0.04 7.69 7.51 1ax3A2 VAL 33 H -0.36 0.09 -0.27 -0.55 8.24 7.15 1ax3A2 VAL 33 HA -0.15 0.06 0.25 -0.75 4.13 3.53 1ax3A2 VAL 33 HB -0.87 -0.00 -0.03 -0.04 2.12 1.18 1ax3A2 VAL 33 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.72 1ax3A2 VAL 33 HG23 -0.23 0.00 -0.03 -0.04 0.95 0.65 1ax3A2 PHE 34 H -0.63 0.28 -0.21 -0.55 8.34 7.23 1ax3A2 PHE 34 HA -0.07 0.07 0.39 -0.75 4.62 4.26 1ax3A2 PHE 34 HB2 -0.07 0.08 0.03 -0.04 3.15 3.14 1ax3A2 PHE 34 HB3 -0.07 -0.02 -0.08 -0.04 3.06 2.86 1ax3A2 PHE 34 HD2 -0.12 0.03 -0.20 -0.04 7.28 6.95 1ax3A2 PHE 34 HE2 -0.43 0.01 -0.10 -0.04 7.38 6.82 1ax3A2 PHE 34 HZ -0.53 -0.03 -0.06 -0.04 7.32 6.66 1ax3A2 SER 35 H -0.01 0.48 -0.14 -0.55 8.46 8.24 1ax3A2 SER 35 HA 0.04 0.17 0.07 -0.75 4.49 4.01 1ax3A2 SER 35 HB2 -0.03 -0.06 -0.07 -0.04 3.95 3.75 1ax3A2 SER 35 HB3 -0.00 0.08 0.01 -0.04 3.93 3.98 1ax3A2 GLY 36 H -0.02 0.59 -0.37 -0.55 8.43 8.08 1ax3A2 GLY 36 HA2 0.00 0.12 0.63 -0.51 4.01 4.26 1ax3A2 GLY 36 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.74 1ax3A2 LYS 37 H 0.03 0.60 -0.45 -0.55 8.42 8.04 1ax3A2 LYS 37 HA 0.03 -0.02 0.27 -0.75 4.32 3.84 1ax3A2 LYS 37 HB2 0.02 0.16 0.07 -0.04 1.87 2.08 1ax3A2 LYS 37 HB3 0.02 0.11 0.09 -0.04 1.79 1.96 1ax3A2 LYS 37 HG2 0.03 -0.09 -0.03 -0.04 1.46 1.33 1ax3A2 LYS 37 HG3 0.03 0.04 -0.29 -0.04 1.46 1.19 1ax3A2 LYS 37 HD2 0.03 0.03 -0.02 -0.04 1.69 1.68 1ax3A2 LYS 37 HD3 0.03 -0.06 0.11 -0.04 1.68 1.72 1ax3A2 LYS 37 HE2 0.04 -0.04 0.08 -0.04 2.99 3.02 1ax3A2 LYS 37 HE3 0.05 -0.01 0.09 -0.04 2.99 3.08 1ax3A2 MET 38 H -0.00 0.45 -0.86 -0.55 8.47 7.51 1ax3A2 MET 38 HA -0.01 0.03 0.32 -0.75 4.52 4.11 1ax3A2 MET 38 HB2 -0.04 0.01 -0.04 -0.04 2.15 2.04 1ax3A2 MET 38 HB3 -0.02 -0.01 -0.02 -0.04 2.03 1.93 1ax3A2 MET 38 HG2 -0.02 0.01 -0.23 -0.04 2.63 2.35 1ax3A2 MET 38 HG3 -0.02 0.01 -0.04 -0.04 2.56 2.46 1ax3A2 MET 38 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.97 1ax3A2 MET 39 H 0.01 0.22 0.25 -0.55 8.47 8.40 1ax3A2 MET 39 HA 0.00 0.05 0.52 -0.75 4.52 4.34 1ax3A2 MET 39 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 1ax3A2 MET 39 HB3 0.01 0.03 -0.01 -0.04 2.03 2.02 1ax3A2 MET 39 HG2 0.00 -0.03 0.05 -0.04 2.63 2.62 1ax3A2 MET 39 HG3 0.00 -0.00 0.06 -0.04 2.56 2.58 1ax3A2 MET 39 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 1ax3A2 GLY 40 H 0.01 0.65 -0.20 -0.55 8.43 8.35 1ax3A2 GLY 40 HA2 0.02 0.06 0.49 -0.51 4.01 4.07 1ax3A2 GLY 40 HA3 0.01 0.03 0.32 -0.51 4.01 3.86 1ax3A2 ASP 41 H 0.05 0.63 0.36 -0.55 8.40 8.90 1ax3A2 ASP 41 HA 0.03 0.16 0.72 -0.75 4.63 4.79 1ax3A2 ASP 41 HB2 0.05 0.05 -0.01 -0.04 2.71 2.76 1ax3A2 ASP 41 HB3 0.09 -0.02 0.11 -0.04 2.70 2.84 1ax3A2 GLY 42 H 0.06 0.27 0.25 -0.55 8.43 8.46 1ax3A2 GLY 42 HA2 -0.03 0.00 0.67 -0.51 4.01 4.14 1ax3A2 GLY 42 HA3 -0.17 0.14 0.49 -0.51 4.01 3.95 1ax3A2 PHE 43 H -0.26 0.71 0.44 -0.55 8.34 8.67 1ax3A2 PHE 43 HA 0.02 0.08 0.63 -0.75 4.62 4.59 1ax3A2 PHE 43 HB2 0.01 0.04 0.09 -0.04 3.15 3.25 1ax3A2 PHE 43 HB3 0.03 0.08 -0.04 -0.04 3.06 3.10 1ax3A2 PHE 43 HD2 0.01 0.02 -0.31 -0.04 7.28 6.96 1ax3A2 PHE 43 HE2 -0.06 -0.03 -0.14 -0.04 7.38 7.10 1ax3A2 PHE 43 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.14 1ax3A2 ALA 44 H 0.19 0.62 0.43 -0.55 8.40 9.09 1ax3A2 ALA 44 HA 0.09 0.28 1.06 -0.75 4.34 5.02 1ax3A2 ALA 44 HB3 0.07 -0.03 -0.11 -0.04 1.41 1.30 1ax3A2 ILE 45 H 0.03 0.84 0.34 -0.55 8.25 8.91 1ax3A2 ILE 45 HA 0.05 0.23 0.83 -0.75 4.18 4.54 1ax3A2 ILE 45 HB 0.02 0.00 0.02 -0.04 1.89 1.89 1ax3A2 ILE 45 HG12 -0.02 0.05 -0.16 -0.04 1.49 1.32 1ax3A2 ILE 45 HG13 -0.07 0.03 -0.18 -0.04 1.21 0.95 1ax3A2 ILE 45 HG23 0.02 0.00 -0.52 -0.04 0.93 0.38 1ax3A2 ILE 45 HD13 -0.01 -0.03 -0.31 -0.04 0.88 0.48 1ax3A2 LEU 46 H 0.12 0.81 0.18 -0.55 8.37 8.94 1ax3A2 LEU 46 HA 0.01 0.15 0.72 -0.75 4.35 4.47 1ax3A2 LEU 46 HB2 -0.01 -0.07 -0.02 -0.04 1.64 1.51 1ax3A2 LEU 46 HB3 0.24 0.08 0.17 -0.04 1.64 2.09 1ax3A2 LEU 46 HG 0.03 0.07 -0.04 -0.04 1.64 1.67 1ax3A2 LEU 46 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1ax3A2 LEU 46 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 1ax3A2 PRO 47 HA 0.05 0.14 0.34 -0.51 4.44 4.46 1ax3A2 PRO 47 HB2 0.18 0.06 -0.08 -0.04 2.28 2.40 1ax3A2 PRO 47 HB3 0.11 -0.01 -0.07 -0.04 2.02 2.01 1ax3A2 PRO 47 HG2 0.18 -0.00 -0.04 -0.04 2.03 2.13 1ax3A2 PRO 47 HG3 0.03 0.03 0.03 -0.04 2.03 2.08 1ax3A2 PRO 47 HD2 0.02 0.04 0.16 -0.04 3.68 3.87 1ax3A2 PRO 47 HD3 -0.07 0.33 0.15 -0.04 3.65 4.02 1ax3A2 SER 48 H 0.05 0.45 0.30 -0.55 8.46 8.71 1ax3A2 SER 48 HA 0.04 0.16 0.76 -0.75 4.49 4.69 1ax3A2 SER 48 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 1ax3A2 SER 48 HB3 0.02 0.05 -0.04 -0.04 3.93 3.92 1ax3A2 GLU 49 H 0.02 0.15 0.23 -0.55 8.60 8.45 1ax3A2 GLU 49 HA -0.01 0.02 0.49 -0.75 4.29 4.03 1ax3A2 GLU 49 HB2 0.01 -0.10 0.35 -0.04 2.09 2.31 1ax3A2 GLU 49 HB3 -0.02 0.05 0.11 -0.04 1.99 2.09 1ax3A2 GLU 49 HG2 -0.02 0.03 0.11 -0.04 2.34 2.41 1ax3A2 GLU 49 HG3 -0.01 -0.01 0.14 -0.04 2.34 2.43 1ax3A2 GLY 50 H -0.04 0.12 0.25 -0.55 8.43 8.22 1ax3A2 GLY 50 HA2 -0.12 0.11 0.58 -0.51 4.01 4.07 1ax3A2 GLY 50 HA3 -0.09 0.06 0.60 -0.51 4.01 4.07 1ax3A2 ILE 51 H -0.07 0.53 -0.76 -0.55 8.25 7.40 1ax3A2 ILE 51 HA -0.17 0.18 0.89 -0.75 4.18 4.33 1ax3A2 ILE 51 HB -0.07 -0.07 0.08 -0.04 1.89 1.79 1ax3A2 ILE 51 HG12 -0.15 0.13 -0.08 -0.04 1.49 1.36 1ax3A2 ILE 51 HG13 -0.09 -0.18 -0.38 -0.04 1.21 0.53 1ax3A2 ILE 51 HG23 -0.14 0.01 -0.07 -0.04 0.93 0.69 1ax3A2 ILE 51 HD13 -0.09 0.00 -0.03 -0.04 0.88 0.73 1ax3A2 VAL 52 H -0.12 0.77 0.31 -0.55 8.24 8.65 1ax3A2 VAL 52 HA 0.04 0.24 0.95 -0.75 4.13 4.61 1ax3A2 VAL 52 HB -0.07 -0.09 0.19 -0.04 2.12 2.10 1ax3A2 VAL 52 HG13 0.18 0.01 -0.10 -0.04 0.97 1.02 1ax3A2 VAL 52 HG23 -0.16 -0.02 -0.19 -0.04 0.95 0.53 1ax3A2 VAL 53 H 0.04 0.69 0.36 -0.55 8.24 8.78 1ax3A2 VAL 53 HA 0.03 0.01 0.81 -0.75 4.13 4.21 1ax3A2 VAL 53 HB 0.03 -0.13 0.03 -0.04 2.12 2.02 1ax3A2 VAL 53 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 1ax3A2 VAL 53 HG23 0.05 0.07 -0.03 -0.04 0.95 1.01 1ax3A2 SER 54 H 0.06 0.38 0.26 -0.55 8.46 8.62 1ax3A2 SER 54 HA 0.10 0.18 0.63 -0.75 4.49 4.64 1ax3A2 SER 54 HB2 0.07 -0.33 -0.29 -0.04 3.95 3.36 1ax3A2 SER 54 HB3 0.08 0.18 -0.37 -0.04 3.93 3.78 1ax3A2 PRO 55 HA 0.28 0.19 0.17 -0.51 4.44 4.56 1ax3A2 PRO 55 HB2 0.62 -0.00 -0.09 -0.04 2.28 2.77 1ax3A2 PRO 55 HB3 0.29 -0.00 -0.01 -0.04 2.02 2.26 1ax3A2 PRO 55 HG2 0.25 0.09 0.04 -0.04 2.03 2.37 1ax3A2 PRO 55 HG3 0.13 0.04 -0.00 -0.04 2.03 2.15 1ax3A2 PRO 55 HD2 0.12 0.19 0.16 -0.04 3.68 4.11 1ax3A2 PRO 55 HD3 0.13 0.16 0.15 -0.04 3.65 4.04 1ax3A2 VAL 56 H 0.17 0.42 -0.14 -0.55 8.24 8.14 1ax3A2 VAL 56 HA 0.04 -0.02 0.33 -0.75 4.13 3.72 1ax3A2 VAL 56 HB -0.14 0.16 -0.01 -0.04 2.12 2.09 1ax3A2 VAL 56 HG13 0.12 -0.01 -0.28 -0.04 0.97 0.76 1ax3A2 VAL 56 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.69 1ax3A2 ARG 57 H 0.03 0.04 -0.09 -0.55 8.46 7.89 1ax3A2 ARG 57 HA 0.05 0.15 0.64 -0.75 4.34 4.42 1ax3A2 ARG 57 HB2 0.04 -0.11 -0.29 -0.04 1.90 1.49 1ax3A2 ARG 57 HB3 0.03 0.02 -0.61 -0.04 1.80 1.20 1ax3A2 ARG 57 HG2 0.04 -0.08 -0.24 -0.04 1.67 1.35 1ax3A2 ARG 57 HG3 0.05 -0.04 -0.18 -0.04 1.67 1.46 1ax3A2 ARG 57 HD2 0.05 0.07 -0.37 -0.04 3.22 2.93 1ax3A2 ARG 57 HD3 0.04 0.13 -0.39 -0.04 3.22 2.96 1ax3A2 GLY 58 H 0.02 0.08 -0.12 -0.55 8.43 7.86 1ax3A2 GLY 58 HA2 0.00 -0.02 0.43 -0.51 4.01 3.91 1ax3A2 GLY 58 HA3 0.01 0.20 0.40 -0.51 4.01 4.11 1ax3A2 LYS 59 H 0.02 0.75 0.45 -0.55 8.42 9.09 1ax3A2 LYS 59 HA 0.02 -0.14 0.13 -0.75 4.32 3.58 1ax3A2 LYS 59 HB2 0.02 -0.01 -0.11 -0.04 1.87 1.72 1ax3A2 LYS 59 HB3 0.01 0.20 0.11 -0.04 1.79 2.06 1ax3A2 LYS 59 HG2 0.01 0.02 -0.52 -0.04 1.46 0.92 1ax3A2 LYS 59 HG3 0.01 0.03 -0.20 -0.04 1.46 1.27 1ax3A2 LYS 59 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1ax3A2 LYS 59 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1ax3A2 LYS 59 HE2 0.01 -0.09 -0.10 -0.04 2.99 2.78 1ax3A2 LYS 59 HE3 0.01 0.08 -0.05 -0.04 2.99 2.99 1ax3A2 ILE 60 H 0.02 -0.04 -0.22 -0.55 8.25 7.47 1ax3A2 ILE 60 HA 0.03 0.05 0.54 -0.75 4.18 4.05 1ax3A2 ILE 60 HB 0.02 -0.08 -0.05 -0.04 1.89 1.75 1ax3A2 ILE 60 HG12 0.03 -0.05 -0.16 -0.04 1.49 1.26 1ax3A2 ILE 60 HG13 0.03 -0.07 -0.08 -0.04 1.21 1.04 1ax3A2 ILE 60 HG23 0.03 0.03 -0.18 -0.04 0.93 0.77 1ax3A2 ILE 60 HD13 0.04 0.04 -0.11 -0.04 0.88 0.81 1ax3A2 LEU 61 H 0.03 0.42 0.48 -0.55 8.37 8.75 1ax3A2 LEU 61 HA 0.02 0.11 0.58 -0.75 4.35 4.31 1ax3A2 LEU 61 HB2 0.02 0.01 -0.14 -0.04 1.64 1.49 1ax3A2 LEU 61 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.59 1ax3A2 LEU 61 HG 0.02 0.02 -0.00 -0.04 1.64 1.64 1ax3A2 LEU 61 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1ax3A2 LEU 61 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.66 1ax3A2 ASN 62 H 0.03 0.58 0.32 -0.55 8.53 8.91 1ax3A2 ASN 62 HA 0.03 0.10 0.34 -0.75 4.76 4.48 1ax3A2 ASN 62 HB2 0.04 0.25 0.05 -0.04 2.88 3.18 1ax3A2 ASN 62 HB3 0.05 -0.12 -0.16 -0.04 2.79 2.52 1ax3A2 ASN 62 HD21 0.11 -0.05 -0.12 -0.04 7.03 6.93 1ax3A2 ASN 62 HD22 0.10 0.01 -0.13 -0.04 7.74 7.68 1ax3A2 VAL 63 H 0.05 0.29 0.12 -0.55 8.24 8.15 1ax3A2 VAL 63 HA 0.05 0.18 0.88 -0.75 4.13 4.50 1ax3A2 VAL 63 HB 0.06 0.14 0.07 -0.04 2.12 2.34 1ax3A2 VAL 63 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.76 1ax3A2 VAL 63 HG23 0.04 -0.01 0.02 -0.04 0.95 0.97 1ax3A2 PHE 64 H 0.18 0.57 0.18 -0.55 8.34 8.72 1ax3A2 PHE 64 HA 0.01 0.08 0.42 -0.75 4.62 4.38 1ax3A2 PHE 64 HB2 -0.07 0.05 -0.04 -0.04 3.15 3.05 1ax3A2 PHE 64 HB3 0.06 -0.23 -0.15 -0.04 3.06 2.70 1ax3A2 PHE 64 HD2 0.09 -0.03 -0.03 -0.04 7.28 7.27 1ax3A2 PHE 64 HE2 0.06 0.01 -0.02 -0.04 7.38 7.39 1ax3A2 PHE 64 HZ 0.05 0.01 -0.01 -0.04 7.32 7.33 1ax3A2 PRO 65 HA -0.05 0.15 0.40 -0.51 4.44 4.43 1ax3A2 PRO 65 HB2 -0.15 -0.00 0.04 -0.04 2.28 2.12 1ax3A2 PRO 65 HB3 -0.10 0.07 0.11 -0.04 2.02 2.06 1ax3A2 PRO 65 HG2 -0.34 0.03 0.09 -0.04 2.03 1.77 1ax3A2 PRO 65 HG3 -0.19 0.08 0.12 -0.04 2.03 2.00 1ax3A2 PRO 65 HD2 -1.02 0.04 0.19 -0.04 3.68 2.85 1ax3A2 PRO 65 HD3 -0.47 0.14 0.22 -0.04 3.65 3.51 1ax3A2 THR 66 H 0.09 0.02 -0.38 -0.55 8.28 7.47 1ax3A2 THR 66 HA -0.02 0.28 0.31 -0.75 4.39 4.21 1ax3A2 THR 66 HB -0.04 -0.05 0.05 -0.04 4.32 4.24 1ax3A2 THR 66 HG23 0.01 0.04 0.02 -0.04 1.22 1.24 1ax3A2 LYS 67 H 0.08 0.59 -0.68 -0.55 8.42 7.85 1ax3A2 LYS 67 HA 0.07 0.14 0.23 -0.75 4.32 4.02 1ax3A2 LYS 67 HB2 0.06 0.11 -0.21 -0.04 1.87 1.78 1ax3A2 LYS 67 HB3 0.01 0.05 -0.04 -0.04 1.79 1.77 1ax3A2 LYS 67 HG2 0.22 0.00 -0.11 -0.04 1.46 1.53 1ax3A2 LYS 67 HG3 0.26 -0.06 -0.14 -0.04 1.46 1.48 1ax3A2 LYS 67 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.70 1ax3A2 LYS 67 HD3 0.08 -0.02 0.03 -0.04 1.68 1.73 1ax3A2 LYS 67 HE2 0.04 0.09 -0.01 -0.04 2.99 3.07 1ax3A2 LYS 67 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1ax3A2 HIS 68 H -0.02 0.53 -0.62 -0.55 8.41 7.76 1ax3A2 HIS 68 HA 0.13 0.05 0.26 -0.75 4.63 4.31 1ax3A2 HIS 68 HB2 -0.12 0.22 0.00 -0.04 3.26 3.33 1ax3A2 HIS 68 HB3 -0.47 0.06 -0.09 -0.04 3.20 2.65 1ax3A2 HIS 68 HD2 -0.92 0.22 -0.28 -0.04 6.97 5.94 1ax3A2 HIS 68 HE1 -0.01 0.00 -0.08 -0.04 7.75 7.61 1ax3A2 ALA 69 H -0.55 -0.00 -0.41 -0.55 8.40 6.90 1ax3A2 ALA 69 HA -0.34 0.29 0.77 -0.75 4.34 4.31 1ax3A2 ALA 69 HB3 -0.80 -0.02 0.05 -0.04 1.41 0.60 1ax3A2 ILE 70 H -0.17 0.54 0.36 -0.55 8.25 8.42 1ax3A2 ILE 70 HA -0.07 -0.01 0.39 -0.75 4.18 3.73 1ax3A2 ILE 70 HB 0.05 0.07 0.06 -0.04 1.89 2.03 1ax3A2 ILE 70 HG12 0.02 -0.11 -0.38 -0.04 1.49 0.97 1ax3A2 ILE 70 HG13 0.29 0.04 -0.14 -0.04 1.21 1.35 1ax3A2 ILE 70 HG23 0.04 0.01 -0.04 -0.04 0.93 0.89 1ax3A2 ILE 70 HD13 -0.17 0.01 -0.04 -0.04 0.88 0.63 1ax3A2 GLY 71 H 0.01 0.65 0.38 -0.55 8.43 8.92 1ax3A2 GLY 71 HA2 -0.03 0.15 0.77 -0.51 4.01 4.39 1ax3A2 GLY 71 HA3 -0.02 0.00 0.39 -0.51 4.01 3.87 1ax3A2 LEU 72 H 0.00 0.61 0.42 -0.55 8.37 8.86 1ax3A2 LEU 72 HA 0.03 -0.00 0.95 -0.75 4.35 4.57 1ax3A2 LEU 72 HB2 0.06 -0.06 0.06 -0.04 1.64 1.66 1ax3A2 LEU 72 HB3 0.05 0.23 0.16 -0.04 1.64 2.04 1ax3A2 LEU 72 HG 0.03 -0.08 -0.11 -0.04 1.64 1.43 1ax3A2 LEU 72 HD13 0.07 0.02 0.03 -0.04 0.93 1.01 1ax3A2 LEU 72 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 1ax3A2 GLN 73 H 0.04 0.55 0.30 -0.55 8.47 8.81 1ax3A2 GLN 73 HA 0.05 0.08 0.58 -0.75 4.36 4.32 1ax3A2 GLN 73 HB2 0.02 0.17 0.03 -0.04 2.15 2.33 1ax3A2 GLN 73 HB3 0.02 -0.00 -0.12 -0.04 2.02 1.89 1ax3A2 GLN 73 HG2 0.03 -0.12 -0.09 -0.04 2.40 2.17 1ax3A2 GLN 73 HG3 0.03 0.01 -0.49 -0.04 2.39 1.89 1ax3A2 GLN 73 HE21 0.02 0.42 -0.35 -0.04 6.97 7.02 1ax3A2 GLN 73 HE22 0.02 0.05 -0.27 -0.04 7.69 7.46 1ax3A2 SER 74 H 0.03 0.58 0.00 -0.55 8.46 8.53 1ax3A2 SER 74 HA -0.01 0.07 0.58 -0.75 4.49 4.39 1ax3A2 SER 74 HB2 -0.09 -0.02 0.04 -0.04 3.95 3.84 1ax3A2 SER 74 HB3 -0.03 0.09 -0.04 -0.04 3.93 3.90 1ax3A2 ASP 75 H -0.03 0.00 -0.02 -0.55 8.40 7.80 1ax3A2 ASP 75 HA -0.01 0.24 0.74 -0.75 4.63 4.85 1ax3A2 ASP 75 HB2 -0.02 0.06 -0.03 -0.04 2.71 2.68 1ax3A2 ASP 75 HB3 -0.03 -0.10 0.13 -0.04 2.70 2.66 1ax3A2 GLY 76 H -0.03 0.08 0.05 -0.55 8.43 7.98 1ax3A2 GLY 76 HA2 -0.01 0.15 0.49 -0.51 4.01 4.14 1ax3A2 GLY 76 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 1ax3A2 GLY 77 H 0.00 0.68 -0.29 -0.55 8.43 8.28 1ax3A2 GLY 77 HA2 0.02 0.10 0.20 -0.51 4.01 3.82 1ax3A2 GLY 77 HA3 0.02 -0.00 0.39 -0.51 4.01 3.91 1ax3A2 ARG 78 H 0.05 0.20 0.25 -0.55 8.46 8.41 1ax3A2 ARG 78 HA 0.11 -0.02 0.24 -0.75 4.34 3.92 1ax3A2 ARG 78 HB2 0.06 0.00 -0.19 -0.04 1.90 1.73 1ax3A2 ARG 78 HB3 0.22 0.00 -0.01 -0.04 1.80 1.97 1ax3A2 ARG 78 HG2 0.11 -0.04 -0.06 -0.04 1.67 1.64 1ax3A2 ARG 78 HG3 0.05 0.11 0.09 -0.04 1.67 1.89 1ax3A2 ARG 78 HD2 -0.02 0.04 -0.12 -0.04 3.22 3.08 1ax3A2 ARG 78 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.06 1ax3A2 GLU 79 H 0.07 -0.07 0.08 -0.55 8.60 8.14 1ax3A2 GLU 79 HA 0.05 0.31 0.74 -0.75 4.29 4.64 1ax3A2 GLU 79 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 1ax3A2 GLU 79 HB3 0.03 -0.18 0.18 -0.04 1.99 1.99 1ax3A2 GLU 79 HG2 0.02 0.23 0.06 -0.04 2.34 2.61 1ax3A2 GLU 79 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1ax3A2 ILE 80 H 0.03 0.76 0.25 -0.55 8.25 8.75 1ax3A2 ILE 80 HA -0.11 0.25 0.93 -0.75 4.18 4.49 1ax3A2 ILE 80 HB 0.02 -0.08 0.09 -0.04 1.89 1.87 1ax3A2 ILE 80 HG12 0.33 -0.04 -0.50 -0.04 1.49 1.24 1ax3A2 ILE 80 HG13 0.16 0.14 -0.24 -0.04 1.21 1.23 1ax3A2 ILE 80 HG23 -0.35 0.01 -0.24 -0.04 0.93 0.31 1ax3A2 ILE 80 HD13 0.45 -0.00 -0.17 -0.04 0.88 1.11 1ax3A2 LEU 81 H -0.16 0.73 0.35 -0.55 8.37 8.75 1ax3A2 LEU 81 HA -0.08 0.23 0.84 -0.75 4.35 4.59 1ax3A2 LEU 81 HB2 -0.05 -0.05 0.06 -0.04 1.64 1.56 1ax3A2 LEU 81 HB3 -0.10 0.01 0.11 -0.04 1.64 1.62 1ax3A2 LEU 81 HG -0.06 0.11 0.11 -0.04 1.64 1.77 1ax3A2 LEU 81 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1ax3A2 LEU 81 HD23 -0.07 -0.02 -0.33 -0.04 0.89 0.44 1ax3A2 ILE 82 H -0.12 0.75 0.49 -0.55 8.25 8.82 1ax3A2 ILE 82 HA -0.22 0.35 0.91 -0.75 4.18 4.47 1ax3A2 ILE 82 HB -0.07 -0.01 -0.01 -0.04 1.89 1.76 1ax3A2 ILE 82 HG12 -0.15 0.04 -0.03 -0.04 1.49 1.30 1ax3A2 ILE 82 HG13 -0.11 -0.02 -0.57 -0.04 1.21 0.46 1ax3A2 ILE 82 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.80 1ax3A2 ILE 82 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 1ax3A2 HIS 83 H -0.24 0.38 0.11 -0.55 8.41 8.12 1ax3A2 HIS 83 HA -0.26 0.06 0.66 -0.75 4.63 4.34 1ax3A2 HIS 83 HB2 -0.72 -0.05 -0.14 -0.04 3.26 2.31 1ax3A2 HIS 83 HB3 -0.80 0.03 0.18 -0.04 3.20 2.57 1ax3A2 HIS 83 HD2 0.03 -0.03 0.00 -0.04 6.97 6.93 1ax3A2 HIS 83 HE1 0.17 -0.25 0.04 -0.04 7.75 7.67 1ax3A2 PHE 84 H -0.06 0.71 0.16 -0.55 8.34 8.60 1ax3A2 PHE 84 HA 0.05 -0.06 0.41 -0.75 4.62 4.26 1ax3A2 PHE 84 HB2 0.16 0.17 0.19 -0.04 3.15 3.63 1ax3A2 PHE 84 HB3 0.37 -0.13 0.13 -0.04 3.06 3.39 1ax3A2 PHE 84 HD2 0.17 0.00 -0.18 -0.04 7.28 7.23 1ax3A2 PHE 84 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.26 1ax3A2 PHE 84 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1ax3A2 GLY 85 H -0.34 0.08 0.11 -0.55 8.43 7.73 1ax3A2 GLY 85 HA2 0.03 -0.00 -0.18 -0.51 4.01 3.35 1ax3A2 GLY 85 HA3 0.18 -0.04 0.34 -0.51 4.01 3.98 1ax3A2 ILE 86 H 0.12 0.62 0.33 -0.55 8.25 8.77 1ax3A2 ILE 86 HA 0.28 0.10 0.83 -0.75 4.18 4.63 1ax3A2 ILE 86 HB 0.08 -0.00 0.14 -0.04 1.89 2.06 1ax3A2 ILE 86 HG12 0.09 -0.03 -0.31 -0.04 1.49 1.20 1ax3A2 ILE 86 HG13 0.07 -0.03 -0.07 -0.04 1.21 1.13 1ax3A2 ILE 86 HG23 0.08 0.00 0.04 -0.04 0.93 1.01 1ax3A2 ILE 86 HD13 0.18 0.05 -0.18 -0.04 0.88 0.89 1ax3A2 ASP 87 H 0.12 0.17 0.15 -0.55 8.40 8.30 1ax3A2 ASP 87 HA 0.01 -0.03 0.36 -0.75 4.63 4.22 1ax3A2 ASP 87 HB2 0.03 -0.00 -0.07 -0.04 2.71 2.63 1ax3A2 ASP 87 HB3 0.04 0.22 0.17 -0.04 2.70 3.09 1ax3A2 THR 88 H -0.00 0.17 -0.63 -0.55 8.28 7.27 1ax3A2 THR 88 HA -0.02 0.12 0.38 -0.75 4.39 4.12 1ax3A2 THR 88 HB -0.11 -0.02 -0.08 -0.04 4.32 4.06 1ax3A2 THR 88 HG23 0.26 0.04 -0.13 -0.04 1.22 1.35 1ax3A2 VAL 89 H -0.39 0.06 -0.19 -0.55 8.24 7.16 1ax3A2 VAL 89 HA -0.46 0.08 0.36 -0.75 4.13 3.36 1ax3A2 VAL 89 HB -1.16 0.04 0.03 -0.04 2.12 0.99 1ax3A2 VAL 89 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.84 1ax3A2 VAL 89 HG23 0.02 0.02 -0.05 -0.04 0.95 0.89 1ax3A2 SER 90 H -0.09 0.00 -0.51 -0.55 8.46 7.32 1ax3A2 SER 90 HA -0.03 0.07 0.38 -0.75 4.49 4.16 1ax3A2 SER 90 HB2 -0.01 0.23 0.10 -0.04 3.95 4.23 1ax3A2 SER 90 HB3 -0.01 0.02 0.09 -0.04 3.93 3.98 1ax3A2 LEU 91 H -0.06 0.26 -0.32 -0.55 8.37 7.71 1ax3A2 LEU 91 HA -0.01 0.09 0.46 -0.75 4.35 4.14 1ax3A2 LEU 91 HB2 -0.00 0.14 0.16 -0.04 1.64 1.90 1ax3A2 LEU 91 HB3 -0.03 -0.05 0.12 -0.04 1.64 1.64 1ax3A2 LEU 91 HG 0.06 -0.01 0.02 -0.04 1.64 1.67 1ax3A2 LEU 91 HD13 0.04 -0.04 0.07 -0.04 0.93 0.96 1ax3A2 LEU 91 HD23 0.02 0.03 -0.01 -0.04 0.89 0.89 1ax3A2 LYS 92 H -0.09 0.30 -0.93 -0.55 8.42 7.15 1ax3A2 LYS 92 HA -0.08 0.05 0.33 -0.75 4.32 3.87 1ax3A2 LYS 92 HB2 -0.03 0.01 -0.03 -0.04 1.87 1.78 1ax3A2 LYS 92 HB3 -0.03 -0.04 0.14 -0.04 1.79 1.81 1ax3A2 LYS 92 HG2 -0.03 0.09 0.04 -0.04 1.46 1.51 1ax3A2 LYS 92 HG3 -0.03 0.09 -0.22 -0.04 1.46 1.27 1ax3A2 LYS 92 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1ax3A2 LYS 92 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1ax3A2 LYS 92 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.89 1ax3A2 LYS 92 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 1ax3A2 GLY 93 H -0.23 0.28 -0.40 -0.55 8.43 7.53 1ax3A2 GLY 93 HA2 -0.64 -0.09 0.23 -0.51 4.01 3.00 1ax3A2 GLY 93 HA3 -0.25 0.20 0.39 -0.51 4.01 3.84 1ax3A2 GLU 94 H -0.01 0.68 -0.20 -0.55 8.60 8.52 1ax3A2 GLU 94 HA 0.03 0.12 0.38 -0.75 4.29 4.07 1ax3A2 GLU 94 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 1ax3A2 GLU 94 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 1ax3A2 GLU 94 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1ax3A2 GLU 94 HG3 -0.01 0.12 -0.00 -0.04 2.34 2.41 1ax3A2 GLY 95 H 0.15 0.10 -0.35 -0.55 8.43 7.78 1ax3A2 GLY 95 HA2 0.08 0.12 0.51 -0.51 4.01 4.21 1ax3A2 GLY 95 HA3 0.15 -0.05 0.25 -0.51 4.01 3.86 1ax3A2 PHE 96 H 0.29 0.68 -0.53 -0.55 8.34 8.23 1ax3A2 PHE 96 HA -0.04 0.04 0.84 -0.75 4.62 4.70 1ax3A2 PHE 96 HB2 -0.00 0.24 0.17 -0.04 3.15 3.52 1ax3A2 PHE 96 HB3 -0.02 -0.01 -0.13 -0.04 3.06 2.86 1ax3A2 PHE 96 HD2 -0.03 -0.08 -0.42 -0.04 7.28 6.71 1ax3A2 PHE 96 HE2 -0.02 0.01 -0.16 -0.04 7.38 7.17 1ax3A2 PHE 96 HZ 0.17 0.04 -0.15 -0.04 7.32 7.35 1ax3A2 THR 97 H 0.01 0.65 0.30 -0.55 8.28 8.68 1ax3A2 THR 97 HA 0.04 0.13 0.73 -0.75 4.39 4.53 1ax3A2 THR 97 HB 0.25 -0.06 0.25 -0.04 4.32 4.72 1ax3A2 THR 97 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 1ax3A2 SER 98 H -0.00 0.25 0.13 -0.55 8.46 8.29 1ax3A2 SER 98 HA 0.09 -0.00 0.71 -0.75 4.49 4.53 1ax3A2 SER 98 HB2 0.01 0.13 0.03 -0.04 3.95 4.09 1ax3A2 SER 98 HB3 0.07 -0.02 0.04 -0.04 3.93 3.98 1ax3A2 PHE 99 H 0.17 0.54 0.42 -0.55 8.34 8.92 1ax3A2 PHE 99 HA -0.00 0.05 0.61 -0.75 4.62 4.53 1ax3A2 PHE 99 HB2 -0.01 0.07 -0.31 -0.04 3.15 2.86 1ax3A2 PHE 99 HB3 -0.00 0.02 -0.02 -0.04 3.06 3.02 1ax3A2 PHE 99 HD2 -0.02 -0.05 -0.06 -0.04 7.28 7.11 1ax3A2 PHE 99 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.27 1ax3A2 PHE 99 HZ -0.02 -0.04 -0.07 -0.04 7.32 7.15 1ax3A2 VAL 100 H 0.09 0.43 0.32 -0.55 8.24 8.53 1ax3A2 VAL 100 HA 0.03 0.06 0.58 -0.75 4.13 4.04 1ax3A2 VAL 100 HB 0.03 -0.17 -0.02 -0.04 2.12 1.92 1ax3A2 VAL 100 HG13 0.06 0.04 0.01 -0.04 0.97 1.04 1ax3A2 VAL 100 HG23 0.06 0.03 0.10 -0.04 0.95 1.09 1ax3A2 SER 101 H -0.00 0.16 0.05 -0.55 8.46 8.12 1ax3A2 SER 101 HA -0.02 0.20 0.70 -0.75 4.49 4.62 1ax3A2 SER 101 HB2 -0.02 -0.04 0.18 -0.04 3.95 4.03 1ax3A2 SER 101 HB3 -0.02 0.00 0.17 -0.04 3.93 4.04 1ax3A2 GLU 102 H 0.01 0.28 -0.69 -0.55 8.60 7.66 1ax3A2 GLU 102 HA 0.02 -0.06 0.19 -0.75 4.29 3.69 1ax3A2 GLU 102 HB2 0.02 -0.01 0.00 -0.04 2.09 2.07 1ax3A2 GLU 102 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1ax3A2 GLU 102 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 1ax3A2 GLU 102 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.30 1ax3A2 GLY 103 H 0.01 0.07 -0.09 -0.55 8.43 7.87 1ax3A2 GLY 103 HA2 0.01 0.16 0.61 -0.51 4.01 4.27 1ax3A2 GLY 103 HA3 0.01 0.04 0.43 -0.51 4.01 3.98 1ax3A2 ASP 104 H 0.01 0.34 -0.73 -0.55 8.40 7.48 1ax3A2 ASP 104 HA 0.02 -0.16 0.19 -0.75 4.63 3.92 1ax3A2 ASP 104 HB2 0.02 0.13 0.19 -0.04 2.71 3.00 1ax3A2 ASP 104 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 1ax3A2 ARG 105 H 0.01 0.27 -0.42 -0.55 8.46 7.77 1ax3A2 ARG 105 HA 0.01 0.22 0.70 -0.75 4.34 4.52 1ax3A2 ARG 105 HB2 0.01 0.05 -0.08 -0.04 1.90 1.85 1ax3A2 ARG 105 HB3 0.01 -0.05 0.09 -0.04 1.80 1.81 1ax3A2 ARG 105 HG2 0.01 -0.08 0.05 -0.04 1.67 1.60 1ax3A2 ARG 105 HG3 0.01 0.06 0.19 -0.04 1.67 1.89 1ax3A2 ARG 105 HD2 0.01 -0.10 0.07 -0.04 3.22 3.16 1ax3A2 ARG 105 HD3 0.01 0.08 0.24 -0.04 3.22 3.50 1ax3A2 VAL 106 H 0.01 0.88 0.07 -0.55 8.24 8.65 1ax3A2 VAL 106 HA 0.02 0.08 0.56 -0.75 4.13 4.03 1ax3A2 VAL 106 HB 0.03 0.10 -0.23 -0.04 2.12 1.98 1ax3A2 VAL 106 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1ax3A2 VAL 106 HG23 0.03 -0.07 -0.71 -0.04 0.95 0.16 1ax3A2 GLU 107 H 0.02 0.15 0.11 -0.55 8.60 8.34 1ax3A2 GLU 107 HA 0.01 0.14 0.64 -0.75 4.29 4.32 1ax3A2 GLU 107 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1ax3A2 GLU 107 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1ax3A2 GLU 107 HG2 0.01 -0.01 0.08 -0.04 2.34 2.38 1ax3A2 GLU 107 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1ax3A2 PRO 108 HA 0.02 -0.31 0.33 -0.51 4.44 3.97 1ax3A2 PRO 108 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 1ax3A2 PRO 108 HB3 0.00 0.16 0.14 -0.04 2.02 2.28 1ax3A2 PRO 108 HG2 -0.02 0.08 0.12 -0.04 2.03 2.17 1ax3A2 PRO 108 HG3 -0.02 -0.00 0.16 -0.04 2.03 2.12 1ax3A2 PRO 108 HD2 0.00 0.13 0.22 -0.04 3.68 4.00 1ax3A2 PRO 108 HD3 -0.00 0.18 0.32 -0.04 3.65 4.10 1ax3A2 GLY 109 H 0.05 0.13 -0.03 -0.55 8.43 8.04 1ax3A2 GLY 109 HA2 0.06 0.26 0.45 -0.51 4.01 4.26 1ax3A2 GLY 109 HA3 0.04 0.07 0.44 -0.51 4.01 4.04 1ax3A2 GLN 110 H 0.03 0.50 0.44 -0.55 8.47 8.89 1ax3A2 GLN 110 HA 0.02 -0.05 0.33 -0.75 4.36 3.90 1ax3A2 GLN 110 HB2 0.02 0.06 0.10 -0.04 2.15 2.29 1ax3A2 GLN 110 HB3 0.03 0.10 -0.03 -0.04 2.02 2.08 1ax3A2 GLN 110 HG2 0.05 0.05 -0.02 -0.04 2.40 2.45 1ax3A2 GLN 110 HG3 0.03 -0.04 0.00 -0.04 2.39 2.35 1ax3A2 GLN 110 HE21 0.02 0.01 0.02 -0.04 6.97 6.97 1ax3A2 GLN 110 HE22 0.02 -0.03 0.02 -0.04 7.69 7.65 1ax3A2 LYS 111 H 0.01 -0.03 -0.08 -0.55 8.42 7.76 1ax3A2 LYS 111 HA -0.01 0.04 0.36 -0.75 4.32 3.96 1ax3A2 LYS 111 HB2 -0.09 -0.06 0.01 -0.04 1.87 1.69 1ax3A2 LYS 111 HB3 -0.03 0.03 -0.06 -0.04 1.79 1.69 1ax3A2 LYS 111 HG2 -0.20 -0.01 -0.35 -0.04 1.46 0.86 1ax3A2 LYS 111 HG3 -0.18 -0.01 -0.11 -0.04 1.46 1.12 1ax3A2 LYS 111 HD2 -1.24 0.01 -0.14 -0.04 1.69 0.28 1ax3A2 LYS 111 HD3 -0.64 0.01 -0.12 -0.04 1.68 0.88 1ax3A2 LYS 111 HE2 -0.33 -0.01 -0.05 -0.04 2.99 2.57 1ax3A2 LYS 111 HE3 -0.20 -0.03 -0.06 -0.04 2.99 2.66 1ax3A2 LEU 112 H 0.05 0.55 0.37 -0.55 8.37 8.79 1ax3A2 LEU 112 HA 0.10 0.04 0.64 -0.75 4.35 4.38 1ax3A2 LEU 112 HB2 0.07 0.07 0.05 -0.04 1.64 1.79 1ax3A2 LEU 112 HB3 0.09 -0.04 -0.04 -0.04 1.64 1.61 1ax3A2 LEU 112 HG 0.07 0.01 -0.26 -0.04 1.64 1.42 1ax3A2 LEU 112 HD13 0.09 0.01 -0.11 -0.04 0.93 0.87 1ax3A2 LEU 112 HD23 0.07 0.00 -0.09 -0.04 0.89 0.83 1ax3A2 LEU 113 H 0.03 0.41 0.26 -0.55 8.37 8.53 1ax3A2 LEU 113 HA 0.27 0.15 0.93 -0.75 4.35 4.95 1ax3A2 LEU 113 HB2 -0.20 -0.08 -0.17 -0.04 1.64 1.14 1ax3A2 LEU 113 HB3 -0.13 0.08 -0.18 -0.04 1.64 1.37 1ax3A2 LEU 113 HG 0.06 -0.11 -0.34 -0.04 1.64 1.20 1ax3A2 LEU 113 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.70 1ax3A2 LEU 113 HD23 0.13 0.06 -0.14 -0.04 0.89 0.89 1ax3A2 GLU 114 H 0.19 0.90 0.35 -0.55 8.60 9.49 1ax3A2 GLU 114 HA -0.19 0.15 0.90 -0.75 4.29 4.40 1ax3A2 GLU 114 HB2 0.13 -0.01 0.17 -0.04 2.09 2.34 1ax3A2 GLU 114 HB3 -0.11 0.04 0.17 -0.04 1.99 2.05 1ax3A2 GLU 114 HG2 -0.41 -0.01 0.12 -0.04 2.34 2.00 1ax3A2 GLU 114 HG3 -1.20 -0.03 -0.16 -0.04 2.34 0.91 1ax3A2 VAL 115 H -0.21 0.62 0.18 -0.55 8.24 8.28 1ax3A2 VAL 115 HA -0.34 0.30 1.03 -0.75 4.13 4.37 1ax3A2 VAL 115 HB -0.80 -0.03 -0.13 -0.04 2.12 1.13 1ax3A2 VAL 115 HG13 -1.50 0.04 -0.25 -0.04 0.97 -0.78 1ax3A2 VAL 115 HG23 -0.59 -0.02 -0.33 -0.04 0.95 -0.03 1ax3A2 ASP 116 H -0.11 0.83 0.28 -0.55 8.40 8.85 1ax3A2 ASP 116 HA -0.05 0.08 0.61 -0.75 4.63 4.52 1ax3A2 ASP 116 HB2 -0.01 0.10 0.17 -0.04 2.71 2.94 1ax3A2 ASP 116 HB3 0.01 0.02 0.28 -0.04 2.70 2.97 1ax3A2 LEU 117 H -0.09 0.72 0.04 -0.55 8.37 8.50 1ax3A2 LEU 117 HA 0.03 0.02 0.29 -0.75 4.35 3.93 1ax3A2 LEU 117 HB2 -0.00 0.09 0.05 -0.04 1.64 1.73 1ax3A2 LEU 117 HB3 0.06 0.05 -0.03 -0.04 1.64 1.68 1ax3A2 LEU 117 HG -0.15 0.10 -0.03 -0.04 1.64 1.52 1ax3A2 LEU 117 HD13 0.08 0.03 -0.34 -0.04 0.93 0.67 1ax3A2 LEU 117 HD23 -0.09 -0.02 -0.16 -0.04 0.89 0.58 1ax3A2 ASP 118 H -0.01 0.07 -0.22 -0.55 8.40 7.70 1ax3A2 ASP 118 HA 0.02 0.10 0.37 -0.75 4.63 4.36 1ax3A2 ASP 118 HB2 0.00 0.00 0.10 -0.04 2.71 2.77 1ax3A2 ASP 118 HB3 0.00 -0.04 0.04 -0.04 2.70 2.67 1ax3A2 ALA 119 H 0.02 0.18 -0.26 -0.55 8.40 7.78 1ax3A2 ALA 119 HA 0.02 0.14 0.63 -0.75 4.34 4.38 1ax3A2 ALA 119 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1ax3A2 VAL 120 H 0.05 0.48 0.03 -0.55 8.24 8.25 1ax3A2 VAL 120 HA 0.08 0.03 0.44 -0.75 4.13 3.92 1ax3A2 VAL 120 HB 0.11 -0.01 0.06 -0.04 2.12 2.24 1ax3A2 VAL 120 HG13 0.20 -0.00 -0.15 -0.04 0.97 0.97 1ax3A2 VAL 120 HG23 0.18 0.01 -0.09 -0.04 0.95 1.00 1ax3A2 LYS 121 H 0.06 0.62 -0.06 -0.55 8.42 8.50 1ax3A2 LYS 121 HA 0.07 -0.07 0.23 -0.75 4.32 3.80 1ax3A2 LYS 121 HB2 0.04 -0.06 -0.00 -0.04 1.87 1.82 1ax3A2 LYS 121 HB3 0.06 -0.02 0.08 -0.04 1.79 1.87 1ax3A2 LYS 121 HG2 0.03 0.19 0.08 -0.04 1.46 1.72 1ax3A2 LYS 121 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.39 1ax3A2 LYS 121 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.61 1ax3A2 LYS 121 HD3 0.03 -0.05 -0.12 -0.04 1.68 1.51 1ax3A2 LYS 121 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ax3A2 LYS 121 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.90 1ax3A2 PRO 122 HA 0.02 0.03 0.39 -0.51 4.44 4.37 1ax3A2 PRO 122 HB2 0.02 -0.01 -0.04 -0.04 2.28 2.21 1ax3A2 PRO 122 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 1ax3A2 PRO 122 HG2 0.03 0.17 0.01 -0.04 2.03 2.19 1ax3A2 PRO 122 HG3 0.02 -0.03 0.09 -0.04 2.03 2.07 1ax3A2 PRO 122 HD2 0.04 -0.01 -0.55 -0.04 3.68 3.11 1ax3A2 PRO 122 HD3 0.03 0.08 0.08 -0.04 3.65 3.80 1ax3A2 ASN 123 H 0.04 0.38 -0.38 -0.55 8.53 8.03 1ax3A2 ASN 123 HA 0.02 0.02 0.61 -0.75 4.76 4.65 1ax3A2 ASN 123 HB2 0.04 0.11 0.18 -0.04 2.88 3.17 1ax3A2 ASN 123 HB3 0.03 -0.10 0.00 -0.04 2.79 2.68 1ax3A2 ASN 123 HD21 0.04 0.60 0.15 -0.04 7.03 7.78 1ax3A2 ASN 123 HD22 0.03 -0.13 0.00 -0.04 7.74 7.60 1ax3A2 VAL 124 H 0.05 0.48 0.02 -0.55 8.24 8.24 1ax3A2 VAL 124 HA 0.04 0.04 0.53 -0.75 4.13 3.99 1ax3A2 VAL 124 HB 0.07 0.11 0.13 -0.04 2.12 2.38 1ax3A2 VAL 124 HG13 0.08 -0.04 -0.10 -0.04 0.97 0.87 1ax3A2 VAL 124 HG23 0.08 -0.02 -0.29 -0.04 0.95 0.69 1ax3A2 PRO 125 HA 0.02 0.15 0.49 -0.51 4.44 4.59 1ax3A2 PRO 125 HB2 0.02 -0.01 0.04 -0.04 2.28 2.28 1ax3A2 PRO 125 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1ax3A2 PRO 125 HG2 0.03 -0.02 0.03 -0.04 2.03 2.04 1ax3A2 PRO 125 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 1ax3A2 PRO 125 HD2 0.04 0.17 0.13 -0.04 3.68 3.98 1ax3A2 PRO 125 HD3 0.03 0.17 0.21 -0.04 3.65 4.01 1ax3A2 SER 126 H 0.04 0.24 -0.09 -0.55 8.46 8.11 1ax3A2 SER 126 HA 0.02 0.14 0.50 -0.75 4.49 4.40 1ax3A2 SER 126 HB2 0.01 0.19 -0.03 -0.04 3.95 4.08 1ax3A2 SER 126 HB3 0.03 -0.03 -0.01 -0.04 3.93 3.87 1ax3A2 LEU 127 H 0.02 0.21 0.13 -0.55 8.37 8.19 1ax3A2 LEU 127 HA 0.08 0.09 0.76 -0.75 4.35 4.54 1ax3A2 LEU 127 HB2 0.06 0.06 0.03 -0.04 1.64 1.76 1ax3A2 LEU 127 HB3 0.05 0.03 0.07 -0.04 1.64 1.74 1ax3A2 LEU 127 HG 0.16 -0.04 0.11 -0.04 1.64 1.83 1ax3A2 LEU 127 HD13 0.18 -0.00 -0.06 -0.04 0.93 1.01 1ax3A2 LEU 127 HD23 0.10 0.04 -0.02 -0.04 0.89 0.97 1ax3A2 MET 128 H -0.00 -0.00 -0.16 -0.55 8.47 7.76 1ax3A2 MET 128 HA -0.05 0.05 0.31 -0.75 4.52 4.08 1ax3A2 MET 128 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.13 1ax3A2 MET 128 HB3 -0.03 -0.01 -0.15 -0.04 2.03 1.80 1ax3A2 MET 128 HG2 -0.09 -0.09 0.01 -0.04 2.63 2.43 1ax3A2 MET 128 HG3 -0.08 0.17 -0.07 -0.04 2.56 2.53 1ax3A2 MET 128 HE3 -0.64 0.04 -0.11 -0.04 2.10 1.35 1ax3A2 THR 129 H -0.11 0.63 0.40 -0.55 8.28 8.65 1ax3A2 THR 129 HA -0.24 0.39 0.90 -0.75 4.39 4.68 1ax3A2 THR 129 HB -0.34 0.11 0.30 -0.04 4.32 4.36 1ax3A2 THR 129 HG23 -0.56 -0.02 -0.16 -0.04 1.22 0.45 1ax3A2 PRO 130 HA -0.10 0.14 0.75 -0.51 4.44 4.72 1ax3A2 PRO 130 HB2 -0.25 0.05 -0.16 -0.04 2.28 1.88 1ax3A2 PRO 130 HB3 -0.16 -0.01 -0.07 -0.04 2.02 1.74 1ax3A2 PRO 130 HG2 -0.73 -0.05 -0.03 -0.04 2.03 1.18 1ax3A2 PRO 130 HG3 -1.46 0.01 -0.02 -0.04 2.03 0.53 1ax3A2 PRO 130 HD2 -0.33 -0.15 0.28 -0.04 3.68 3.44 1ax3A2 PRO 130 HD3 -0.29 0.37 0.23 -0.04 3.65 3.92 1ax3A2 ILE 131 H -0.20 0.77 0.37 -0.55 8.25 8.64 1ax3A2 ILE 131 HA -0.38 0.27 0.89 -0.75 4.18 4.21 1ax3A2 ILE 131 HB -0.75 -0.06 0.18 -0.04 1.89 1.22 1ax3A2 ILE 131 HG12 0.07 -0.05 -0.06 -0.04 1.49 1.40 1ax3A2 ILE 131 HG13 -0.11 0.06 -0.10 -0.04 1.21 1.02 1ax3A2 ILE 131 HG23 -0.74 -0.01 -0.12 -0.04 0.93 0.03 1ax3A2 ILE 131 HD13 0.08 -0.01 -0.28 -0.04 0.88 0.63 1ax3A2 VAL 132 H -0.47 0.77 0.19 -0.55 8.24 8.19 1ax3A2 VAL 132 HA -0.47 0.20 0.91 -0.75 4.13 4.02 1ax3A2 VAL 132 HB -0.15 -0.09 -0.01 -0.04 2.12 1.83 1ax3A2 VAL 132 HG13 -0.06 0.02 -0.29 -0.04 0.97 0.60 1ax3A2 VAL 132 HG23 -0.13 0.02 -0.31 -0.04 0.95 0.50 1ax3A2 PHE 133 H -0.29 0.67 0.36 -0.55 8.34 8.52 1ax3A2 PHE 133 HA -0.03 0.21 0.72 -0.75 4.62 4.76 1ax3A2 PHE 133 HB2 -0.06 0.01 0.10 -0.04 3.15 3.16 1ax3A2 PHE 133 HB3 0.02 -0.05 -0.08 -0.04 3.06 2.91 1ax3A2 PHE 133 HD2 -0.09 0.08 -0.11 -0.04 7.28 7.12 1ax3A2 PHE 133 HE2 -0.72 -0.01 -0.11 -0.04 7.38 6.49 1ax3A2 PHE 133 HZ -1.27 -0.01 -0.12 -0.04 7.32 5.87 1ax3A2 THR 134 H 0.06 0.69 0.28 -0.55 8.28 8.76 1ax3A2 THR 134 HA 0.03 0.20 0.73 -0.75 4.39 4.60 1ax3A2 THR 134 HB 0.02 0.10 0.11 -0.04 4.32 4.51 1ax3A2 THR 134 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 1ax3A2 ASN 135 H 0.05 0.09 0.17 -0.55 8.53 8.30 1ax3A2 ASN 135 HA 0.04 0.19 0.54 -0.75 4.76 4.77 1ax3A2 ASN 135 HB2 0.03 0.03 0.18 -0.04 2.88 3.07 1ax3A2 ASN 135 HB3 0.03 0.11 0.15 -0.04 2.79 3.04 1ax3A2 ASN 135 HD21 0.04 0.14 0.18 -0.04 7.03 7.35 1ax3A2 ASN 135 HD22 0.04 0.06 0.05 -0.04 7.74 7.85 1ax3A2 LEU 136 H 0.06 0.84 -0.04 -0.55 8.37 8.68 1ax3A2 LEU 136 HA 0.06 0.08 0.45 -0.75 4.35 4.18 1ax3A2 LEU 136 HB2 0.05 0.10 0.14 -0.04 1.64 1.89 1ax3A2 LEU 136 HB3 0.04 0.07 0.16 -0.04 1.64 1.87 1ax3A2 LEU 136 HG 0.15 -0.10 -0.33 -0.04 1.64 1.32 1ax3A2 LEU 136 HD13 0.11 0.07 0.06 -0.04 0.93 1.13 1ax3A2 LEU 136 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 1ax3A2 ALA 137 H 0.03 0.62 -0.02 -0.55 8.40 8.48 1ax3A2 ALA 137 HA 0.02 0.05 0.24 -0.75 4.34 3.90 1ax3A2 ALA 137 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 1ax3A2 GLU 138 H 0.02 -0.03 -0.54 -0.55 8.60 7.50 1ax3A2 GLU 138 HA 0.02 0.02 0.18 -0.75 4.29 3.75 1ax3A2 GLU 138 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 1ax3A2 GLU 138 HB3 0.01 0.04 0.08 -0.04 1.99 2.09 1ax3A2 GLU 138 HG2 0.01 -0.06 -0.14 -0.04 2.34 2.11 1ax3A2 GLU 138 HG3 0.01 0.04 -0.03 -0.04 2.34 2.33 1ax3A2 GLY 139 H 0.02 0.25 -0.09 -0.55 8.43 8.06 1ax3A2 GLY 139 HA2 0.01 0.00 0.22 -0.51 4.01 3.74 1ax3A2 GLY 139 HA3 0.01 0.12 0.60 -0.51 4.01 4.23 1ax3A2 GLU 140 H 0.02 0.51 0.05 -0.55 8.60 8.63 1ax3A2 GLU 140 HA 0.01 0.04 0.07 -0.75 4.29 3.66 1ax3A2 GLU 140 HB2 0.01 -0.08 -0.07 -0.04 2.09 1.91 1ax3A2 GLU 140 HB3 0.00 -0.07 -0.38 -0.04 1.99 1.50 1ax3A2 GLU 140 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.06 1ax3A2 GLU 140 HG3 0.01 0.13 -0.24 -0.04 2.34 2.21 1ax3A2 THR 141 H 0.01 0.66 0.22 -0.55 8.28 8.62 1ax3A2 THR 141 HA 0.02 0.05 0.57 -0.75 4.39 4.28 1ax3A2 THR 141 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 1ax3A2 THR 141 HG23 0.01 0.03 0.07 -0.04 1.22 1.29 1ax3A2 VAL 142 H 0.03 0.17 0.11 -0.55 8.24 8.00 1ax3A2 VAL 142 HA -0.02 0.07 0.42 -0.75 4.13 3.85 1ax3A2 VAL 142 HB 0.04 0.03 0.03 -0.04 2.12 2.18 1ax3A2 VAL 142 HG13 0.16 -0.02 0.01 -0.04 0.97 1.07 1ax3A2 VAL 142 HG23 -0.26 -0.01 -0.18 -0.04 0.95 0.45 1ax3A2 SER 143 H 0.01 0.82 0.20 -0.55 8.46 8.95 1ax3A2 SER 143 HA 0.03 0.06 0.52 -0.75 4.49 4.34 1ax3A2 SER 143 HB2 0.01 0.05 0.29 -0.04 3.95 4.26 1ax3A2 SER 143 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1ax3A2 ILE 144 H 0.04 0.28 0.23 -0.55 8.25 8.25 1ax3A2 ILE 144 HA 0.00 -0.05 0.45 -0.75 4.18 3.83 1ax3A2 ILE 144 HB -0.01 0.00 0.02 -0.04 1.89 1.87 1ax3A2 ILE 144 HG12 0.18 -0.03 -0.04 -0.04 1.49 1.56 1ax3A2 ILE 144 HG13 0.09 0.11 0.16 -0.04 1.21 1.53 1ax3A2 ILE 144 HG23 -0.14 -0.02 -0.24 -0.04 0.93 0.49 1ax3A2 ILE 144 HD13 0.06 0.00 -0.00 -0.04 0.88 0.90 1ax3A2 LYS 145 H -0.04 0.53 0.36 -0.55 8.42 8.71 1ax3A2 LYS 145 HA -0.02 0.12 0.72 -0.75 4.32 4.39 1ax3A2 LYS 145 HB2 -0.03 0.03 -0.01 -0.04 1.87 1.82 1ax3A2 LYS 145 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 1ax3A2 LYS 145 HG2 -0.01 -0.03 -0.18 -0.04 1.46 1.21 1ax3A2 LYS 145 HG3 -0.00 0.10 -0.09 -0.04 1.46 1.43 1ax3A2 LYS 145 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1ax3A2 LYS 145 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1ax3A2 LYS 145 HE2 -0.01 0.12 -0.41 -0.04 2.99 2.65 1ax3A2 LYS 145 HE3 0.00 0.03 -0.10 -0.04 2.99 2.89 1ax3A2 ALA 146 H -0.07 0.53 0.23 -0.55 8.40 8.54 1ax3A2 ALA 146 HA -0.06 0.12 0.45 -0.75 4.34 4.10 1ax3A2 ALA 146 HB3 -0.09 0.01 0.15 -0.04 1.41 1.44 1ax3A2 SER 147 H -0.06 0.66 -0.24 -0.55 8.46 8.28 1ax3A2 SER 147 HA -0.09 0.02 0.30 -0.75 4.49 3.97 1ax3A2 SER 147 HB2 -0.05 -0.03 0.08 -0.04 3.95 3.91 1ax3A2 SER 147 HB3 -0.04 0.04 -0.09 -0.04 3.93 3.80 1ax3A2 GLY 148 H -0.11 0.59 0.15 -0.55 8.43 8.50 1ax3A2 GLY 148 HA2 -0.10 0.05 0.37 -0.51 4.01 3.82 1ax3A2 GLY 148 HA3 -0.07 0.01 0.40 -0.51 4.01 3.84 1ax3A2 SER 149 H -0.06 0.10 0.18 -0.55 8.46 8.14 1ax3A2 SER 149 HA -0.07 0.11 0.94 -0.75 4.49 4.72 1ax3A2 SER 149 HB2 -0.04 -0.04 0.17 -0.04 3.95 4.00 1ax3A2 SER 149 HB3 -0.03 -0.04 0.13 -0.04 3.93 3.94 1ax3A2 VAL 150 H -0.05 0.70 0.44 -0.55 8.24 8.78 1ax3A2 VAL 150 HA -0.05 0.12 0.79 -0.75 4.13 4.24 1ax3A2 VAL 150 HB -0.07 0.04 0.03 -0.04 2.12 2.08 1ax3A2 VAL 150 HG13 -0.13 0.02 -0.15 -0.04 0.97 0.68 1ax3A2 VAL 150 HG23 -0.09 -0.02 -0.16 -0.04 0.95 0.65 1ax3A2 ASN 151 H -0.03 0.23 0.17 -0.55 8.53 8.36 1ax3A2 ASN 151 HA -0.01 0.01 0.86 -0.75 4.76 4.87 1ax3A2 ASN 151 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.86 1ax3A2 ASN 151 HB3 -0.00 0.19 -0.03 -0.04 2.79 2.90 1ax3A2 ASN 151 HD21 -0.00 -0.11 0.15 -0.04 7.03 7.03 1ax3A2 ASN 151 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1ax3A2 ARG 152 H 0.00 0.04 0.01 -0.55 8.46 7.96 1ax3A2 ARG 152 HA 0.03 0.15 0.26 -0.75 4.34 4.03 1ax3A2 ARG 152 HB2 0.03 0.08 -0.05 -0.04 1.90 1.92 1ax3A2 ARG 152 HB3 0.04 -0.05 -0.56 -0.04 1.80 1.19 1ax3A2 ARG 152 HG2 0.01 0.16 0.07 -0.04 1.67 1.86 1ax3A2 ARG 152 HG3 0.01 -0.17 0.08 -0.04 1.67 1.55 1ax3A2 ARG 152 HD2 -0.00 0.03 -0.10 -0.04 3.22 3.11 1ax3A2 ARG 152 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1ax3A2 GLU 153 H 0.05 0.77 0.04 -0.55 8.60 8.91 1ax3A2 GLU 153 HA 0.04 0.03 0.16 -0.75 4.29 3.77 1ax3A2 GLU 153 HB2 0.01 0.13 -0.06 -0.04 2.09 2.13 1ax3A2 GLU 153 HB3 0.02 -0.03 0.12 -0.04 1.99 2.05 1ax3A2 GLU 153 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1ax3A2 GLU 153 HG3 0.02 -0.07 -0.27 -0.04 2.34 1.98 1ax3A2 GLN 154 H 0.04 0.11 -0.21 -0.55 8.47 7.86 1ax3A2 GLN 154 HA 0.02 0.14 0.78 -0.75 4.36 4.55 1ax3A2 GLN 154 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 1ax3A2 GLN 154 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 1ax3A2 GLN 154 HG2 0.00 0.03 -0.12 -0.04 2.40 2.28 1ax3A2 GLN 154 HG3 0.00 0.15 -0.39 -0.04 2.39 2.11 1ax3A2 GLN 154 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 1ax3A2 GLN 154 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.65 1ax3A2 GLU 155 H 0.02 0.20 0.17 -0.55 8.60 8.44 1ax3A2 GLU 155 HA 0.08 0.41 0.93 -0.75 4.29 4.96 1ax3A2 GLU 155 HB2 0.03 0.04 -0.00 -0.04 2.09 2.11 1ax3A2 GLU 155 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 1ax3A2 GLU 155 HG2 0.06 -0.18 -0.00 -0.04 2.34 2.18 1ax3A2 GLU 155 HG3 0.06 0.14 -0.36 -0.04 2.34 2.13 1ax3A2 ASP 156 H 0.08 0.17 0.15 -0.55 8.40 8.25 1ax3A2 ASP 156 HA 0.05 0.06 0.19 -0.75 4.63 4.19 1ax3A2 ASP 156 HB2 0.02 -0.06 -0.04 -0.04 2.71 2.59 1ax3A2 ASP 156 HB3 0.01 0.15 0.04 -0.04 2.70 2.86 1ax3A2 ILE 157 H 0.04 0.07 -0.62 -0.55 8.25 7.18 1ax3A2 ILE 157 HA -0.04 0.07 0.37 -0.75 4.18 3.84 1ax3A2 ILE 157 HB -0.12 -0.01 0.04 -0.04 1.89 1.76 1ax3A2 ILE 157 HG12 -0.05 -0.00 -0.28 -0.04 1.49 1.11 1ax3A2 ILE 157 HG13 -0.05 0.01 -0.08 -0.04 1.21 1.04 1ax3A2 ILE 157 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.69 1ax3A2 ILE 157 HD13 0.11 0.01 -0.04 -0.04 0.88 0.92 1ax3A2 VAL 158 H 0.02 0.16 -0.41 -0.55 8.24 7.46 1ax3A2 VAL 158 HA 0.00 0.11 0.62 -0.75 4.13 4.10 1ax3A2 VAL 158 HB 0.10 0.01 -0.31 -0.04 2.12 1.88 1ax3A2 VAL 158 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.61 1ax3A2 VAL 158 HG23 0.08 0.01 -0.47 -0.04 0.95 0.53 1ax3A2 LYS 159 H 0.01 0.67 -0.00 -0.55 8.42 8.54 1ax3A2 LYS 159 HA 0.02 0.03 1.02 -0.75 4.32 4.64 1ax3A2 LYS 159 HB2 0.01 0.04 0.16 -0.04 1.87 2.04 1ax3A2 LYS 159 HB3 0.01 0.10 0.07 -0.04 1.79 1.93 1ax3A2 LYS 159 HG2 0.01 -0.00 0.11 -0.04 1.46 1.54 1ax3A2 LYS 159 HG3 0.01 -0.03 -0.30 -0.04 1.46 1.10 1ax3A2 LYS 159 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1ax3A2 LYS 159 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1ax3A2 LYS 159 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 1ax3A2 LYS 159 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1ax3A2 ILE 160 H 0.01 0.08 -0.47 -0.55 8.25 7.32 1ax3A2 ILE 160 HA -0.02 0.21 0.33 -0.75 4.18 3.95 1ax3A2 ILE 160 HB 0.03 -0.16 -0.05 -0.04 1.89 1.66 1ax3A2 ILE 160 HG12 -0.04 -0.01 -0.12 -0.04 1.49 1.28 1ax3A2 ILE 160 HG13 -0.12 0.08 -0.22 -0.04 1.21 0.91 1ax3A2 ILE 160 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 1ax3A2 ILE 160 HD13 -0.17 -0.01 -0.20 -0.04 0.88 0.45 1ax3A2 GLU 161 H 0.00 0.82 0.30 -0.55 8.60 9.18 1ax3A2 GLU 161 HA 0.01 0.06 0.82 -0.75 4.29 4.42 1ax3A2 GLU 161 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 1ax3A2 GLU 161 HB3 0.01 0.03 -0.00 -0.04 1.99 1.98 1ax3A2 GLU 161 HG2 0.01 0.00 -0.06 -0.04 2.34 2.24 1ax3A2 GLU 161 HG3 0.01 -0.05 -0.59 -0.04 2.34 1.66 1ax3A2 LYS 162 H 0.01 0.15 0.03 -0.55 8.42 8.06 1ax3A2 LYS 162 HA 0.01 0.37 0.54 -0.75 4.32 4.48 1ax3A2 LYS 162 HB2 0.01 -0.04 -0.17 -0.04 1.87 1.63 1ax3A2 LYS 162 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1ax3A2 LYS 162 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 1ax3A2 LYS 162 HG3 0.01 0.13 -0.09 -0.04 1.46 1.47 1ax3A2 LYS 162 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 1ax3A2 LYS 162 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1ax3A2 LYS 162 HE2 0.01 -0.01 -0.24 -0.04 2.99 2.70 1ax3A2 LYS 162 HE3 0.01 -0.12 -0.13 -0.04 2.99 2.71