============================================================================= 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 9.565 -3.960 0.411 -99.200 -91.000 HIS 24 0.900 2.364 10.946 -8.905 -99.200 -91.000 PHE 34 1.000 -0.604 8.242 5.003 -99.200 -91.000 PHE 43 1.000 6.192 2.404 -2.468 -99.200 -91.000 PHE 64 1.000 -7.421 1.468 11.491 -99.200 -91.000 HIS 68 0.900 -8.511 3.229 6.655 -99.200 -91.000 HIS 83 0.900 -3.976 4.875 5.948 -99.200 -91.000 PHE 84 1.000 -6.932 0.475 -2.354 -99.200 -91.000 PHE 96 1.000 -11.378 -0.575 0.115 -99.200 -91.000 PHE 99 1.000 -10.100 -11.614 -3.230 -99.200 -91.000 PHE 133 1.000 7.693 0.329 2.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ax3A12 MET 1 HA -0.00 0.01 0.19 -0.75 4.52 3.96 1ax3A12 MET 1 HB2 -0.00 0.02 0.04 -0.04 2.15 2.17 1ax3A12 MET 1 HB3 -0.00 -0.04 0.03 -0.04 2.03 1.98 1ax3A12 MET 1 HG2 -0.00 -0.01 -0.17 -0.04 2.63 2.41 1ax3A12 MET 1 HG3 -0.00 0.01 0.02 -0.04 2.56 2.55 1ax3A12 MET 1 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1ax3A12 ILE 2 H -0.00 0.23 0.02 -0.55 8.25 7.95 1ax3A12 ILE 2 HA -0.00 0.10 0.49 -0.75 4.18 4.02 1ax3A12 ILE 2 HB -0.00 0.02 0.21 -0.04 1.89 2.07 1ax3A12 ILE 2 HG12 -0.00 0.02 0.07 -0.04 1.49 1.53 1ax3A12 ILE 2 HG13 -0.00 0.00 0.05 -0.04 1.21 1.22 1ax3A12 ILE 2 HG23 -0.00 -0.01 0.07 -0.04 0.93 0.95 1ax3A12 ILE 2 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 1ax3A12 ALA 3 H -0.00 0.69 -0.14 -0.55 8.40 8.40 1ax3A12 ALA 3 HA -0.00 0.07 0.32 -0.75 4.34 3.97 1ax3A12 ALA 3 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1ax3A12 GLU 4 H -0.00 0.59 -0.21 -0.55 8.60 8.44 1ax3A12 GLU 4 HA -0.00 0.05 0.40 -0.75 4.29 3.98 1ax3A12 GLU 4 HB2 -0.00 0.05 0.09 -0.04 2.09 2.19 1ax3A12 GLU 4 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1ax3A12 GLU 4 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1ax3A12 GLU 4 HG3 -0.00 -0.00 -0.09 -0.04 2.34 2.21 1ax3A12 PRO 5 HA -0.00 0.08 0.36 -0.51 4.44 4.37 1ax3A12 PRO 5 HB2 -0.00 0.00 0.18 -0.04 2.28 2.41 1ax3A12 PRO 5 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1ax3A12 PRO 5 HG2 -0.00 0.05 0.06 -0.04 2.03 2.09 1ax3A12 PRO 5 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1ax3A12 PRO 5 HD2 -0.00 0.09 -0.07 -0.04 3.68 3.66 1ax3A12 PRO 5 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 1ax3A12 LEU 6 H -0.00 0.70 0.18 -0.55 8.37 8.70 1ax3A12 LEU 6 HA -0.00 0.08 0.38 -0.75 4.35 4.06 1ax3A12 LEU 6 HB2 -0.00 0.00 0.24 -0.04 1.64 1.84 1ax3A12 LEU 6 HB3 0.00 -0.06 0.17 -0.04 1.64 1.71 1ax3A12 LEU 6 HG -0.00 0.22 0.06 -0.04 1.64 1.88 1ax3A12 LEU 6 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 1ax3A12 LEU 6 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 1ax3A12 GLN 7 H -0.00 0.73 0.07 -0.55 8.47 8.72 1ax3A12 GLN 7 HA -0.00 0.07 0.34 -0.75 4.36 4.01 1ax3A12 GLN 7 HB2 -0.00 -0.10 0.13 -0.04 2.15 2.13 1ax3A12 GLN 7 HB3 -0.00 0.05 0.02 -0.04 2.02 2.05 1ax3A12 GLN 7 HG2 -0.01 0.08 0.13 -0.04 2.40 2.57 1ax3A12 GLN 7 HG3 -0.01 -0.11 0.15 -0.04 2.39 2.39 1ax3A12 GLN 7 HE21 -0.00 0.59 0.20 -0.04 6.97 7.72 1ax3A12 GLN 7 HE22 -0.01 -0.06 0.06 -0.04 7.69 7.64 1ax3A12 ASN 8 H 0.00 0.73 -0.13 -0.55 8.53 8.58 1ax3A12 ASN 8 HA 0.01 0.07 0.50 -0.75 4.76 4.58 1ax3A12 ASN 8 HB2 0.00 -0.02 0.02 -0.04 2.88 2.84 1ax3A12 ASN 8 HB3 0.00 0.03 0.17 -0.04 2.79 2.96 1ax3A12 ASN 8 HD21 0.01 -0.06 0.03 -0.04 7.03 6.96 1ax3A12 ASN 8 HD22 0.01 0.48 0.10 -0.04 7.74 8.29 1ax3A12 GLU 9 H 0.01 0.56 0.14 -0.55 8.60 8.77 1ax3A12 GLU 9 HA 0.02 -0.11 0.33 -0.75 4.29 3.77 1ax3A12 GLU 9 HB2 0.02 0.21 -0.04 -0.04 2.09 2.23 1ax3A12 GLU 9 HB3 0.04 0.01 0.19 -0.04 1.99 2.19 1ax3A12 GLU 9 HG2 0.05 0.02 -0.04 -0.04 2.34 2.33 1ax3A12 GLU 9 HG3 0.12 -0.07 0.02 -0.04 2.34 2.36 1ax3A12 ILE 10 H 0.01 0.03 -0.32 -0.55 8.25 7.42 1ax3A12 ILE 10 HA -0.00 0.24 0.56 -0.75 4.18 4.22 1ax3A12 ILE 10 HB -0.00 0.02 0.13 -0.04 1.89 1.99 1ax3A12 ILE 10 HG12 0.00 -0.12 -0.11 -0.04 1.49 1.22 1ax3A12 ILE 10 HG13 0.00 -0.01 -0.20 -0.04 1.21 0.96 1ax3A12 ILE 10 HG23 0.00 0.00 -0.15 -0.04 0.93 0.75 1ax3A12 ILE 10 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.79 1ax3A12 GLY 11 H 0.01 0.18 -0.42 -0.55 8.43 7.66 1ax3A12 GLY 11 HA2 -0.00 0.13 0.30 -0.51 4.01 3.93 1ax3A12 GLY 11 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 1ax3A12 GLU 12 H 0.00 0.24 0.05 -0.55 8.60 8.35 1ax3A12 GLU 12 HA 0.01 -0.14 0.61 -0.75 4.29 4.01 1ax3A12 GLU 12 HB2 0.00 0.00 0.17 -0.04 2.09 2.22 1ax3A12 GLU 12 HB3 0.00 0.06 0.24 -0.04 1.99 2.25 1ax3A12 GLU 12 HG2 0.01 0.08 0.11 -0.04 2.34 2.50 1ax3A12 GLU 12 HG3 0.01 0.10 0.08 -0.04 2.34 2.49 1ax3A12 GLU 13 H 0.02 0.39 -0.05 -0.55 8.60 8.42 1ax3A12 GLU 13 HA 0.01 0.23 0.68 -0.75 4.29 4.46 1ax3A12 GLU 13 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 1ax3A12 GLU 13 HB3 0.00 0.06 0.13 -0.04 1.99 2.14 1ax3A12 GLU 13 HG2 0.00 0.13 -0.35 -0.04 2.34 2.08 1ax3A12 GLU 13 HG3 0.01 -0.14 -0.47 -0.04 2.34 1.69 1ax3A12 VAL 14 H 0.00 0.11 0.12 -0.55 8.24 7.93 1ax3A12 VAL 14 HA -0.05 0.10 0.27 -0.75 4.13 3.70 1ax3A12 VAL 14 HB -0.08 0.02 0.26 -0.04 2.12 2.27 1ax3A12 VAL 14 HG13 -0.12 -0.00 0.08 -0.04 0.97 0.89 1ax3A12 VAL 14 HG23 -0.03 0.01 0.11 -0.04 0.95 1.00 1ax3A12 PHE 15 H 0.06 0.78 0.02 -0.55 8.34 8.64 1ax3A12 PHE 15 HA 0.04 0.15 0.51 -0.75 4.62 4.57 1ax3A12 PHE 15 HB2 -0.01 -0.12 -0.20 -0.04 3.15 2.78 1ax3A12 PHE 15 HB3 0.02 0.01 0.00 -0.04 3.06 3.06 1ax3A12 PHE 15 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 1ax3A12 PHE 15 HE2 0.06 -0.05 -0.11 -0.04 7.38 7.24 1ax3A12 PHE 15 HZ 0.06 -0.02 -0.14 -0.04 7.32 7.19 1ax3A12 VAL 16 H 0.25 0.75 0.10 -0.55 8.24 8.80 1ax3A12 VAL 16 HA 0.11 0.21 0.78 -0.75 4.13 4.47 1ax3A12 VAL 16 HB 0.06 -0.03 -0.01 -0.04 2.12 2.10 1ax3A12 VAL 16 HG13 0.04 -0.00 -0.29 -0.04 0.97 0.68 1ax3A12 VAL 16 HG23 0.06 -0.01 -0.16 -0.04 0.95 0.80 1ax3A12 SER 17 H 0.12 0.81 0.16 -0.55 8.46 9.00 1ax3A12 SER 17 HA 0.16 0.05 0.34 -0.75 4.49 4.29 1ax3A12 SER 17 HB2 0.01 0.07 0.02 -0.04 3.95 4.02 1ax3A12 SER 17 HB3 0.01 0.12 0.09 -0.04 3.93 4.12 1ax3A12 PRO 18 HA 0.10 0.19 0.36 -0.51 4.44 4.58 1ax3A12 PRO 18 HB2 0.11 -0.04 0.04 -0.04 2.28 2.35 1ax3A12 PRO 18 HB3 0.13 0.11 0.15 -0.04 2.02 2.36 1ax3A12 PRO 18 HG2 0.17 0.03 0.04 -0.04 2.03 2.23 1ax3A12 PRO 18 HG3 0.16 0.01 0.05 -0.04 2.03 2.20 1ax3A12 PRO 18 HD2 0.28 0.08 0.16 -0.04 3.68 4.15 1ax3A12 PRO 18 HD3 0.27 0.11 0.09 -0.04 3.65 4.07 1ax3A12 ILE 19 H 0.10 0.21 -0.17 -0.55 8.25 7.84 1ax3A12 ILE 19 HA 0.06 0.18 0.83 -0.75 4.18 4.49 1ax3A12 ILE 19 HB 0.08 -0.02 -0.21 -0.04 1.89 1.69 1ax3A12 ILE 19 HG12 0.23 0.02 -0.11 -0.04 1.49 1.59 1ax3A12 ILE 19 HG13 0.14 0.06 -0.52 -0.04 1.21 0.85 1ax3A12 ILE 19 HG23 0.10 0.00 0.14 -0.04 0.93 1.13 1ax3A12 ILE 19 HD13 0.12 -0.00 -0.09 -0.04 0.88 0.86 1ax3A12 THR 20 H 0.03 0.17 0.23 -0.55 8.28 8.15 1ax3A12 THR 20 HA 0.01 0.22 0.60 -0.75 4.39 4.47 1ax3A12 THR 20 HB 0.01 -0.09 0.26 -0.04 4.32 4.45 1ax3A12 THR 20 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 1ax3A12 GLY 21 H 0.00 0.76 0.36 -0.55 8.43 9.00 1ax3A12 GLY 21 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 1ax3A12 GLY 21 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 1ax3A12 GLU 22 H 0.03 0.73 0.24 -0.55 8.60 9.06 1ax3A12 GLU 22 HA -0.05 0.18 0.73 -0.75 4.29 4.39 1ax3A12 GLU 22 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.05 1ax3A12 GLU 22 HB3 0.13 -0.02 0.12 -0.04 1.99 2.18 1ax3A12 GLU 22 HG2 -0.32 0.12 -0.16 -0.04 2.34 1.93 1ax3A12 GLU 22 HG3 -0.08 -0.14 -0.24 -0.04 2.34 1.84 1ax3A12 ILE 23 H -0.11 0.72 0.24 -0.55 8.25 8.55 1ax3A12 ILE 23 HA 0.03 0.24 0.78 -0.75 4.18 4.47 1ax3A12 ILE 23 HB -0.12 -0.04 -0.05 -0.04 1.89 1.64 1ax3A12 ILE 23 HG12 -0.07 0.02 -0.23 -0.04 1.49 1.17 1ax3A12 ILE 23 HG13 -0.01 0.02 -0.10 -0.04 1.21 1.08 1ax3A12 ILE 23 HG23 -0.14 0.05 -0.23 -0.04 0.93 0.58 1ax3A12 ILE 23 HD13 -0.48 -0.01 -0.14 -0.04 0.88 0.20 1ax3A12 HIS 24 H 0.14 0.73 0.37 -0.55 8.41 9.10 1ax3A12 HIS 24 HA 0.01 0.13 0.76 -0.75 4.63 4.79 1ax3A12 HIS 24 HB2 0.02 -0.02 -0.04 -0.04 3.26 3.19 1ax3A12 HIS 24 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 1ax3A12 HIS 24 HD2 0.01 0.12 -0.26 -0.04 6.97 6.79 1ax3A12 HIS 24 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.64 1ax3A12 PRO 25 HA 0.11 0.09 0.66 -0.51 4.44 4.79 1ax3A12 PRO 25 HB2 0.07 -0.06 0.09 -0.04 2.28 2.33 1ax3A12 PRO 25 HB3 0.06 0.10 0.19 -0.04 2.02 2.32 1ax3A12 PRO 25 HG2 0.05 0.06 0.11 -0.04 2.03 2.21 1ax3A12 PRO 25 HG3 0.04 0.13 0.11 -0.04 2.03 2.27 1ax3A12 PRO 25 HD2 0.13 0.08 0.22 -0.04 3.68 4.07 1ax3A12 PRO 25 HD3 0.07 0.19 0.23 -0.04 3.65 4.09 1ax3A12 ILE 26 H 0.10 0.28 0.25 -0.55 8.25 8.33 1ax3A12 ILE 26 HA 0.07 0.03 0.16 -0.75 4.18 3.68 1ax3A12 ILE 26 HB 0.08 0.05 -0.13 -0.04 1.89 1.85 1ax3A12 ILE 26 HG12 0.13 0.14 -0.16 -0.04 1.49 1.56 1ax3A12 ILE 26 HG13 0.02 -0.07 -0.17 -0.04 1.21 0.96 1ax3A12 ILE 26 HG23 0.08 0.04 -0.04 -0.04 0.93 0.96 1ax3A12 ILE 26 HD13 -0.02 -0.01 -0.25 -0.04 0.88 0.56 1ax3A12 THR 27 H 0.06 0.02 -0.43 -0.55 8.28 7.38 1ax3A12 THR 27 HA 0.05 0.27 0.48 -0.75 4.39 4.43 1ax3A12 THR 27 HB 0.03 0.01 0.00 -0.04 4.32 4.32 1ax3A12 THR 27 HG23 0.04 0.03 0.08 -0.04 1.22 1.32 1ax3A12 ASP 28 H 0.05 0.48 -0.40 -0.55 8.40 7.99 1ax3A12 ASP 28 HA 0.00 0.04 0.34 -0.75 4.63 4.26 1ax3A12 ASP 28 HB2 0.01 0.08 -0.08 -0.04 2.71 2.67 1ax3A12 ASP 28 HB3 -0.09 -0.05 0.03 -0.04 2.70 2.55 1ax3A12 VAL 29 H 0.05 0.51 -0.48 -0.55 8.24 7.77 1ax3A12 VAL 29 HA 0.02 0.07 0.40 -0.75 4.13 3.86 1ax3A12 VAL 29 HB 0.15 0.02 -0.04 -0.04 2.12 2.22 1ax3A12 VAL 29 HG13 0.16 -0.03 -0.22 -0.04 0.97 0.84 1ax3A12 VAL 29 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1ax3A12 PRO 30 HA 0.02 0.13 0.37 -0.51 4.44 4.45 1ax3A12 PRO 30 HB2 0.01 -0.01 0.17 -0.04 2.28 2.42 1ax3A12 PRO 30 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1ax3A12 PRO 30 HG2 0.04 -0.02 0.03 -0.04 2.03 2.03 1ax3A12 PRO 30 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1ax3A12 PRO 30 HD2 0.04 0.03 0.08 -0.04 3.68 3.79 1ax3A12 PRO 30 HD3 0.00 0.26 0.21 -0.04 3.65 4.08 1ax3A12 ASP 31 H 0.05 0.65 -0.30 -0.55 8.40 8.25 1ax3A12 ASP 31 HA -0.02 0.06 0.49 -0.75 4.63 4.41 1ax3A12 ASP 31 HB2 0.09 0.21 -0.16 -0.04 2.71 2.80 1ax3A12 ASP 31 HB3 0.20 -0.02 -0.11 -0.04 2.70 2.72 1ax3A12 GLN 32 H -0.05 0.24 0.05 -0.55 8.47 8.16 1ax3A12 GLN 32 HA -0.04 0.11 0.30 -0.75 4.36 3.98 1ax3A12 GLN 32 HB2 -0.05 0.06 0.11 -0.04 2.15 2.23 1ax3A12 GLN 32 HB3 -0.09 -0.05 0.06 -0.04 2.02 1.90 1ax3A12 GLN 32 HG2 -0.06 0.01 -0.27 -0.04 2.40 2.05 1ax3A12 GLN 32 HG3 -0.04 0.03 -0.02 -0.04 2.39 2.33 1ax3A12 GLN 32 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.90 1ax3A12 GLN 32 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.63 1ax3A12 VAL 33 H -0.24 0.09 -0.23 -0.55 8.24 7.32 1ax3A12 VAL 33 HA -0.16 0.06 0.24 -0.75 4.13 3.51 1ax3A12 VAL 33 HB -0.28 -0.00 0.02 -0.04 2.12 1.82 1ax3A12 VAL 33 HG13 -1.13 0.01 -0.12 -0.04 0.97 -0.31 1ax3A12 VAL 33 HG23 -0.24 0.01 -0.11 -0.04 0.95 0.58 1ax3A12 PHE 34 H -0.43 0.39 -0.20 -0.55 8.34 7.54 1ax3A12 PHE 34 HA -0.04 0.08 0.47 -0.75 4.62 4.38 1ax3A12 PHE 34 HB2 -0.03 0.08 0.02 -0.04 3.15 3.18 1ax3A12 PHE 34 HB3 -0.03 -0.01 -0.08 -0.04 3.06 2.90 1ax3A12 PHE 34 HD2 -0.06 0.02 -0.18 -0.04 7.28 7.02 1ax3A12 PHE 34 HE2 -0.15 -0.00 -0.14 -0.04 7.38 7.04 1ax3A12 PHE 34 HZ -1.12 -0.01 -0.11 -0.04 7.32 6.04 1ax3A12 SER 35 H 0.05 0.43 -0.16 -0.55 8.46 8.23 1ax3A12 SER 35 HA 0.06 0.15 0.24 -0.75 4.49 4.18 1ax3A12 SER 35 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.83 1ax3A12 SER 35 HB3 0.02 0.08 0.04 -0.04 3.93 4.04 1ax3A12 GLY 36 H -0.01 0.61 -0.35 -0.55 8.43 8.13 1ax3A12 GLY 36 HA2 0.01 0.12 0.66 -0.51 4.01 4.29 1ax3A12 GLY 36 HA3 -0.00 -0.04 0.29 -0.51 4.01 3.75 1ax3A12 LYS 37 H 0.05 0.57 -0.54 -0.55 8.42 7.95 1ax3A12 LYS 37 HA 0.07 -0.02 0.34 -0.75 4.32 3.96 1ax3A12 LYS 37 HB2 0.03 0.12 0.19 -0.04 1.87 2.18 1ax3A12 LYS 37 HB3 0.05 0.12 0.22 -0.04 1.79 2.14 1ax3A12 LYS 37 HG2 0.06 -0.04 -0.03 -0.04 1.46 1.40 1ax3A12 LYS 37 HG3 0.04 -0.01 -0.46 -0.04 1.46 0.98 1ax3A12 LYS 37 HD2 0.05 -0.07 0.10 -0.04 1.69 1.73 1ax3A12 LYS 37 HD3 0.05 -0.05 0.02 -0.04 1.68 1.65 1ax3A12 LYS 37 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 1ax3A12 LYS 37 HE3 0.03 -0.05 0.02 -0.04 2.99 2.96 1ax3A12 MET 38 H 0.01 0.49 -0.79 -0.55 8.47 7.63 1ax3A12 MET 38 HA -0.00 0.03 0.33 -0.75 4.52 4.12 1ax3A12 MET 38 HB2 -0.04 -0.01 -0.05 -0.04 2.15 2.01 1ax3A12 MET 38 HB3 -0.06 -0.01 0.00 -0.04 2.03 1.92 1ax3A12 MET 38 HG2 -0.05 -0.09 -0.07 -0.04 2.63 2.38 1ax3A12 MET 38 HG3 -0.03 0.02 -0.23 -0.04 2.56 2.28 1ax3A12 MET 38 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 1ax3A12 MET 39 H -0.00 0.31 0.25 -0.55 8.47 8.48 1ax3A12 MET 39 HA 0.00 0.04 0.53 -0.75 4.52 4.34 1ax3A12 MET 39 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.13 1ax3A12 MET 39 HB3 0.03 -0.04 -0.10 -0.04 2.03 1.89 1ax3A12 MET 39 HG2 -0.02 -0.01 -0.01 -0.04 2.63 2.55 1ax3A12 MET 39 HG3 0.00 -0.04 -0.03 -0.04 2.56 2.45 1ax3A12 MET 39 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1ax3A12 GLY 40 H 0.04 0.71 -0.10 -0.55 8.43 8.52 1ax3A12 GLY 40 HA2 0.05 0.07 0.39 -0.51 4.01 4.00 1ax3A12 GLY 40 HA3 0.06 0.01 0.42 -0.51 4.01 3.99 1ax3A12 ASP 41 H 0.11 0.44 0.36 -0.55 8.40 8.77 1ax3A12 ASP 41 HA 0.08 0.17 0.84 -0.75 4.63 4.96 1ax3A12 ASP 41 HB2 0.08 0.09 0.06 -0.04 2.71 2.90 1ax3A12 ASP 41 HB3 0.14 -0.03 0.12 -0.04 2.70 2.89 1ax3A12 GLY 42 H 0.12 0.26 0.31 -0.55 8.43 8.57 1ax3A12 GLY 42 HA2 0.20 0.05 0.60 -0.51 4.01 4.35 1ax3A12 GLY 42 HA3 -0.08 0.13 0.51 -0.51 4.01 4.05 1ax3A12 PHE 43 H -0.43 0.73 0.43 -0.55 8.34 8.52 1ax3A12 PHE 43 HA 0.03 -0.02 0.78 -0.75 4.62 4.66 1ax3A12 PHE 43 HB2 0.02 0.07 0.02 -0.04 3.15 3.21 1ax3A12 PHE 43 HB3 0.03 0.06 -0.08 -0.04 3.06 3.03 1ax3A12 PHE 43 HD2 0.05 0.00 -0.30 -0.04 7.28 6.99 1ax3A12 PHE 43 HE2 -0.02 0.00 -0.09 -0.04 7.38 7.22 1ax3A12 PHE 43 HZ 0.07 -0.00 -0.05 -0.04 7.32 7.29 1ax3A12 ALA 44 H 0.20 0.67 0.23 -0.55 8.40 8.94 1ax3A12 ALA 44 HA 0.01 0.05 0.61 -0.75 4.34 4.26 1ax3A12 ALA 44 HB3 0.07 -0.01 -0.16 -0.04 1.41 1.27 1ax3A12 ILE 45 H 0.05 0.59 0.11 -0.55 8.25 8.45 1ax3A12 ILE 45 HA 0.10 0.21 0.76 -0.75 4.18 4.50 1ax3A12 ILE 45 HB 0.06 0.14 0.10 -0.04 1.89 2.15 1ax3A12 ILE 45 HG12 0.37 0.01 -0.10 -0.04 1.49 1.72 1ax3A12 ILE 45 HG13 0.23 -0.02 -0.10 -0.04 1.21 1.27 1ax3A12 ILE 45 HG23 0.05 -0.02 -0.44 -0.04 0.93 0.47 1ax3A12 ILE 45 HD13 0.09 -0.00 -0.30 -0.04 0.88 0.62 1ax3A12 LEU 46 H 0.09 0.72 0.16 -0.55 8.37 8.79 1ax3A12 LEU 46 HA -0.02 0.10 0.71 -0.75 4.35 4.39 1ax3A12 LEU 46 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.58 1ax3A12 LEU 46 HB3 0.15 0.05 0.19 -0.04 1.64 1.99 1ax3A12 LEU 46 HG -0.01 -0.00 -0.03 -0.04 1.64 1.56 1ax3A12 LEU 46 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 1ax3A12 LEU 46 HD23 0.03 0.04 -0.08 -0.04 0.89 0.84 1ax3A12 PRO 47 HA -0.00 0.09 0.25 -0.51 4.44 4.26 1ax3A12 PRO 47 HB2 -0.05 -0.01 -0.12 -0.04 2.28 2.05 1ax3A12 PRO 47 HB3 0.00 0.05 -0.00 -0.04 2.02 2.03 1ax3A12 PRO 47 HG2 -0.47 0.03 0.04 -0.04 2.03 1.60 1ax3A12 PRO 47 HG3 -0.21 0.05 -0.00 -0.04 2.03 1.82 1ax3A12 PRO 47 HD2 -0.11 0.05 0.13 -0.04 3.68 3.71 1ax3A12 PRO 47 HD3 -0.13 0.31 0.26 -0.04 3.65 4.05 1ax3A12 SER 48 H 0.02 0.22 0.18 -0.55 8.46 8.34 1ax3A12 SER 48 HA 0.01 0.11 0.58 -0.75 4.49 4.44 1ax3A12 SER 48 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 1ax3A12 SER 48 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 1ax3A12 GLU 49 H 0.02 0.36 0.26 -0.55 8.60 8.69 1ax3A12 GLU 49 HA 0.01 0.06 0.61 -0.75 4.29 4.20 1ax3A12 GLU 49 HB2 0.02 -0.07 0.39 -0.04 2.09 2.39 1ax3A12 GLU 49 HB3 0.00 0.08 0.15 -0.04 1.99 2.19 1ax3A12 GLU 49 HG2 -0.01 0.03 0.09 -0.04 2.34 2.42 1ax3A12 GLU 49 HG3 0.00 -0.01 0.10 -0.04 2.34 2.39 1ax3A12 GLY 50 H 0.00 0.17 0.24 -0.55 8.43 8.30 1ax3A12 GLY 50 HA2 0.04 0.11 0.59 -0.51 4.01 4.24 1ax3A12 GLY 50 HA3 -0.01 0.07 0.57 -0.51 4.01 4.13 1ax3A12 ILE 51 H 0.00 0.57 -0.73 -0.55 8.25 7.53 1ax3A12 ILE 51 HA -0.12 0.17 0.90 -0.75 4.18 4.37 1ax3A12 ILE 51 HB -0.05 -0.05 0.08 -0.04 1.89 1.83 1ax3A12 ILE 51 HG12 -0.09 0.13 -0.12 -0.04 1.49 1.36 1ax3A12 ILE 51 HG13 -0.04 -0.20 -0.41 -0.04 1.21 0.52 1ax3A12 ILE 51 HG23 -0.14 0.02 -0.05 -0.04 0.93 0.71 1ax3A12 ILE 51 HD13 -0.06 0.00 -0.03 -0.04 0.88 0.76 1ax3A12 VAL 52 H -0.10 0.75 0.34 -0.55 8.24 8.68 1ax3A12 VAL 52 HA 0.03 0.33 0.98 -0.75 4.13 4.71 1ax3A12 VAL 52 HB -0.09 -0.13 0.17 -0.04 2.12 2.03 1ax3A12 VAL 52 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1ax3A12 VAL 52 HG23 -0.07 -0.01 -0.17 -0.04 0.95 0.67 1ax3A12 VAL 53 H 0.03 0.73 0.36 -0.55 8.24 8.82 1ax3A12 VAL 53 HA 0.00 0.03 0.77 -0.75 4.13 4.17 1ax3A12 VAL 53 HB 0.01 0.06 -0.13 -0.04 2.12 2.03 1ax3A12 VAL 53 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 1ax3A12 VAL 53 HG23 0.04 0.05 -0.07 -0.04 0.95 0.93 1ax3A12 SER 54 H 0.03 0.53 -0.09 -0.55 8.46 8.38 1ax3A12 SER 54 HA 0.06 0.07 0.42 -0.75 4.49 4.29 1ax3A12 SER 54 HB2 0.03 -0.23 0.13 -0.04 3.95 3.84 1ax3A12 SER 54 HB3 0.04 0.03 0.04 -0.04 3.93 4.00 1ax3A12 PRO 55 HA 0.19 0.39 0.25 -0.51 4.44 4.76 1ax3A12 PRO 55 HB2 0.52 -0.03 -0.04 -0.04 2.28 2.68 1ax3A12 PRO 55 HB3 0.26 0.05 0.06 -0.04 2.02 2.34 1ax3A12 PRO 55 HG2 0.21 -0.01 -0.07 -0.04 2.03 2.12 1ax3A12 PRO 55 HG3 0.15 0.04 -0.00 -0.04 2.03 2.18 1ax3A12 PRO 55 HD2 0.09 0.04 0.16 -0.04 3.68 3.92 1ax3A12 PRO 55 HD3 0.10 0.25 0.24 -0.04 3.65 4.20 1ax3A12 VAL 56 H 0.06 0.21 -0.41 -0.55 8.24 7.56 1ax3A12 VAL 56 HA -0.09 0.10 0.56 -0.75 4.13 3.94 1ax3A12 VAL 56 HB -0.15 0.06 -0.09 -0.04 2.12 1.90 1ax3A12 VAL 56 HG13 -0.34 0.01 -0.26 -0.04 0.97 0.34 1ax3A12 VAL 56 HG23 0.02 -0.02 -0.44 -0.04 0.95 0.46 1ax3A12 ARG 57 H -0.08 0.17 0.02 -0.55 8.46 8.01 1ax3A12 ARG 57 HA -0.01 0.11 0.31 -0.75 4.34 3.99 1ax3A12 ARG 57 HB2 -0.02 0.07 -0.10 -0.04 1.90 1.80 1ax3A12 ARG 57 HB3 -0.03 -0.01 -0.00 -0.04 1.80 1.72 1ax3A12 ARG 57 HG2 -0.04 0.02 -0.01 -0.04 1.67 1.59 1ax3A12 ARG 57 HG3 -0.07 -0.07 0.09 -0.04 1.67 1.59 1ax3A12 ARG 57 HD2 -0.03 0.05 -0.26 -0.04 3.22 2.94 1ax3A12 ARG 57 HD3 -0.02 0.06 -0.13 -0.04 3.22 3.09 1ax3A12 GLY 58 H -0.00 0.49 0.18 -0.55 8.43 8.56 1ax3A12 GLY 58 HA2 -0.01 0.32 0.70 -0.51 4.01 4.52 1ax3A12 GLY 58 HA3 -0.00 0.02 0.12 -0.51 4.01 3.63 1ax3A12 LYS 59 H 0.00 0.83 0.46 -0.55 8.42 9.16 1ax3A12 LYS 59 HA 0.00 0.11 0.98 -0.75 4.32 4.66 1ax3A12 LYS 59 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1ax3A12 LYS 59 HB3 0.00 0.10 0.02 -0.04 1.79 1.87 1ax3A12 LYS 59 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.37 1ax3A12 LYS 59 HG3 -0.00 0.05 0.10 -0.04 1.46 1.57 1ax3A12 LYS 59 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1ax3A12 LYS 59 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 1ax3A12 LYS 59 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1ax3A12 LYS 59 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.94 1ax3A12 ILE 60 H 0.01 0.69 0.23 -0.55 8.25 8.62 1ax3A12 ILE 60 HA 0.01 0.02 0.66 -0.75 4.18 4.12 1ax3A12 ILE 60 HB 0.00 -0.07 -0.04 -0.04 1.89 1.73 1ax3A12 ILE 60 HG12 0.01 0.18 0.18 -0.04 1.49 1.82 1ax3A12 ILE 60 HG13 0.02 -0.13 0.02 -0.04 1.21 1.08 1ax3A12 ILE 60 HG23 0.00 0.00 -0.18 -0.04 0.93 0.71 1ax3A12 ILE 60 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 1ax3A12 LEU 61 H -0.01 0.45 0.55 -0.55 8.37 8.81 1ax3A12 LEU 61 HA -0.01 0.10 0.51 -0.75 4.35 4.19 1ax3A12 LEU 61 HB2 -0.01 -0.05 -0.15 -0.04 1.64 1.39 1ax3A12 LEU 61 HB3 -0.03 0.01 -0.08 -0.04 1.64 1.49 1ax3A12 LEU 61 HG -0.04 -0.00 -0.15 -0.04 1.64 1.41 1ax3A12 LEU 61 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1ax3A12 LEU 61 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1ax3A12 ASN 62 H -0.04 0.56 0.29 -0.55 8.53 8.80 1ax3A12 ASN 62 HA -0.03 0.16 0.20 -0.75 4.76 4.34 1ax3A12 ASN 62 HB2 -0.07 0.01 -0.34 -0.04 2.88 2.44 1ax3A12 ASN 62 HB3 -0.11 -0.10 -0.10 -0.04 2.79 2.44 1ax3A12 ASN 62 HD21 -0.03 0.57 0.35 -0.04 7.03 7.88 1ax3A12 ASN 62 HD22 -0.02 -0.04 0.10 -0.04 7.74 7.73 1ax3A12 VAL 63 H -0.03 0.33 0.07 -0.55 8.24 8.06 1ax3A12 VAL 63 HA -0.04 0.15 0.71 -0.75 4.13 4.19 1ax3A12 VAL 63 HB 0.01 0.01 0.09 -0.04 2.12 2.18 1ax3A12 VAL 63 HG13 0.02 0.04 -0.09 -0.04 0.97 0.89 1ax3A12 VAL 63 HG23 0.00 -0.02 -0.24 -0.04 0.95 0.65 1ax3A12 PHE 64 H 0.02 0.54 0.32 -0.55 8.34 8.67 1ax3A12 PHE 64 HA -0.02 0.09 0.45 -0.75 4.62 4.39 1ax3A12 PHE 64 HB2 -0.15 -0.11 0.11 -0.04 3.15 2.96 1ax3A12 PHE 64 HB3 0.02 -0.11 0.02 -0.04 3.06 2.95 1ax3A12 PHE 64 HD2 -0.17 -0.01 -0.05 -0.04 7.28 7.01 1ax3A12 PHE 64 HE2 0.12 0.02 -0.03 -0.04 7.38 7.45 1ax3A12 PHE 64 HZ 0.09 0.02 -0.03 -0.04 7.32 7.36 1ax3A12 PRO 65 HA 0.04 0.15 0.40 -0.51 4.44 4.51 1ax3A12 PRO 65 HB2 0.02 0.01 0.04 -0.04 2.28 2.30 1ax3A12 PRO 65 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1ax3A12 PRO 65 HG2 0.07 0.04 0.11 -0.04 2.03 2.20 1ax3A12 PRO 65 HG3 0.06 0.09 0.14 -0.04 2.03 2.28 1ax3A12 PRO 65 HD2 0.22 0.06 0.23 -0.04 3.68 4.15 1ax3A12 PRO 65 HD3 0.20 0.15 0.26 -0.04 3.65 4.22 1ax3A12 THR 66 H 0.03 0.02 -0.43 -0.55 8.28 7.34 1ax3A12 THR 66 HA -0.08 0.14 0.51 -0.75 4.39 4.20 1ax3A12 THR 66 HB -0.06 0.01 0.09 -0.04 4.32 4.32 1ax3A12 THR 66 HG23 -0.12 0.04 0.05 -0.04 1.22 1.15 1ax3A12 LYS 67 H 0.01 0.60 -0.29 -0.55 8.42 8.18 1ax3A12 LYS 67 HA 0.00 0.13 0.22 -0.75 4.32 3.92 1ax3A12 LYS 67 HB2 -0.05 0.09 -0.22 -0.04 1.87 1.65 1ax3A12 LYS 67 HB3 -0.24 0.01 0.14 -0.04 1.79 1.66 1ax3A12 LYS 67 HG2 0.16 0.02 -0.01 -0.04 1.46 1.59 1ax3A12 LYS 67 HG3 0.15 -0.07 0.07 -0.04 1.46 1.57 1ax3A12 LYS 67 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 1ax3A12 LYS 67 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 1ax3A12 LYS 67 HE2 0.00 0.07 -0.04 -0.04 2.99 2.98 1ax3A12 LYS 67 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1ax3A12 HIS 68 H 0.00 -0.03 -0.55 -0.55 8.41 7.28 1ax3A12 HIS 68 HA 0.06 0.18 0.40 -0.75 4.63 4.52 1ax3A12 HIS 68 HB2 -0.03 0.13 -0.02 -0.04 3.26 3.31 1ax3A12 HIS 68 HB3 -0.20 0.05 -0.24 -0.04 3.20 2.77 1ax3A12 HIS 68 HD2 -0.52 0.06 -0.14 -0.04 6.97 6.32 1ax3A12 HIS 68 HE1 -0.60 0.02 -0.04 -0.04 7.75 7.09 1ax3A12 ALA 69 H -0.33 0.07 -0.09 -0.55 8.40 7.50 1ax3A12 ALA 69 HA -0.13 0.19 0.42 -0.75 4.34 4.06 1ax3A12 ALA 69 HB3 -0.66 0.01 0.04 -0.04 1.41 0.76 1ax3A12 ILE 70 H -0.03 0.58 0.30 -0.55 8.25 8.54 1ax3A12 ILE 70 HA -0.17 0.02 0.36 -0.75 4.18 3.63 1ax3A12 ILE 70 HB -0.17 0.08 -0.06 -0.04 1.89 1.71 1ax3A12 ILE 70 HG12 -0.73 -0.07 -0.18 -0.04 1.49 0.47 1ax3A12 ILE 70 HG13 -0.61 0.03 -0.07 -0.04 1.21 0.51 1ax3A12 ILE 70 HG23 -0.18 0.02 -0.04 -0.04 0.93 0.68 1ax3A12 ILE 70 HD13 -1.14 0.02 -0.04 -0.04 0.88 -0.32 1ax3A12 GLY 71 H -0.07 0.58 0.32 -0.55 8.43 8.71 1ax3A12 GLY 71 HA2 -0.02 0.10 0.66 -0.51 4.01 4.23 1ax3A12 GLY 71 HA3 -0.03 0.04 0.49 -0.51 4.01 4.00 1ax3A12 LEU 72 H 0.00 0.74 0.43 -0.55 8.37 8.99 1ax3A12 LEU 72 HA 0.01 0.02 1.03 -0.75 4.35 4.65 1ax3A12 LEU 72 HB2 0.05 -0.03 -0.05 -0.04 1.64 1.57 1ax3A12 LEU 72 HB3 0.03 0.10 -0.04 -0.04 1.64 1.69 1ax3A12 LEU 72 HG 0.02 -0.01 -0.24 -0.04 1.64 1.36 1ax3A12 LEU 72 HD13 0.04 0.02 -0.05 -0.04 0.93 0.90 1ax3A12 LEU 72 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 1ax3A12 GLN 73 H 0.02 0.78 0.33 -0.55 8.47 9.05 1ax3A12 GLN 73 HA 0.04 0.13 0.75 -0.75 4.36 4.53 1ax3A12 GLN 73 HB2 0.01 0.01 -0.00 -0.04 2.15 2.12 1ax3A12 GLN 73 HB3 0.01 0.03 -0.16 -0.04 2.02 1.86 1ax3A12 GLN 73 HG2 0.03 -0.00 0.08 -0.04 2.40 2.46 1ax3A12 GLN 73 HG3 0.01 -0.07 -0.28 -0.04 2.39 2.00 1ax3A12 GLN 73 HE21 0.02 0.54 0.05 -0.04 6.97 7.53 1ax3A12 GLN 73 HE22 0.01 -0.08 0.01 -0.04 7.69 7.59 1ax3A12 SER 74 H 0.02 0.74 0.08 -0.55 8.46 8.75 1ax3A12 SER 74 HA -0.03 0.15 0.58 -0.75 4.49 4.44 1ax3A12 SER 74 HB2 -0.09 0.04 0.12 -0.04 3.95 3.97 1ax3A12 SER 74 HB3 -0.09 0.02 0.04 -0.04 3.93 3.86 1ax3A12 ASP 75 H -0.03 0.02 -0.05 -0.55 8.40 7.79 1ax3A12 ASP 75 HA -0.01 0.18 0.58 -0.75 4.63 4.62 1ax3A12 ASP 75 HB2 -0.02 0.13 -0.27 -0.04 2.71 2.51 1ax3A12 ASP 75 HB3 -0.03 -0.11 0.08 -0.04 2.70 2.61 1ax3A12 GLY 76 H -0.02 0.15 0.09 -0.55 8.43 8.10 1ax3A12 GLY 76 HA2 -0.00 0.16 0.45 -0.51 4.01 4.11 1ax3A12 GLY 76 HA3 -0.01 0.06 0.43 -0.51 4.01 3.98 1ax3A12 GLY 77 H 0.00 0.70 -0.11 -0.55 8.43 8.48 1ax3A12 GLY 77 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1ax3A12 GLY 77 HA3 0.02 0.08 0.43 -0.51 4.01 4.03 1ax3A12 ARG 78 H 0.03 0.65 -0.02 -0.55 8.46 8.57 1ax3A12 ARG 78 HA 0.09 0.07 0.38 -0.75 4.34 4.12 1ax3A12 ARG 78 HB2 0.00 -0.10 0.03 -0.04 1.90 1.78 1ax3A12 ARG 78 HB3 0.04 0.01 0.02 -0.04 1.80 1.83 1ax3A12 ARG 78 HG2 0.11 0.02 0.03 -0.04 1.67 1.79 1ax3A12 ARG 78 HG3 0.04 0.04 0.14 -0.04 1.67 1.85 1ax3A12 ARG 78 HD2 0.04 0.03 0.01 -0.04 3.22 3.25 1ax3A12 ARG 78 HD3 -0.03 -0.03 0.06 -0.04 3.22 3.18 1ax3A12 GLU 79 H 0.11 0.07 0.13 -0.55 8.60 8.37 1ax3A12 GLU 79 HA 0.07 0.20 0.90 -0.75 4.29 4.71 1ax3A12 GLU 79 HB2 0.05 0.17 0.17 -0.04 2.09 2.43 1ax3A12 GLU 79 HB3 0.07 -0.28 0.16 -0.04 1.99 1.90 1ax3A12 GLU 79 HG2 0.02 0.19 0.10 -0.04 2.34 2.61 1ax3A12 GLU 79 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1ax3A12 ILE 80 H 0.06 0.78 0.28 -0.55 8.25 8.82 1ax3A12 ILE 80 HA -0.11 0.25 0.96 -0.75 4.18 4.53 1ax3A12 ILE 80 HB 0.09 -0.12 0.09 -0.04 1.89 1.91 1ax3A12 ILE 80 HG12 0.56 0.01 -0.22 -0.04 1.49 1.79 1ax3A12 ILE 80 HG13 0.57 0.13 -0.55 -0.04 1.21 1.32 1ax3A12 ILE 80 HG23 -0.10 0.02 -0.12 -0.04 0.93 0.69 1ax3A12 ILE 80 HD13 0.12 -0.00 -0.32 -0.04 0.88 0.64 1ax3A12 LEU 81 H -0.22 0.62 0.31 -0.55 8.37 8.54 1ax3A12 LEU 81 HA -0.05 0.16 0.93 -0.75 4.35 4.64 1ax3A12 LEU 81 HB2 -0.03 -0.08 0.04 -0.04 1.64 1.53 1ax3A12 LEU 81 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.49 1ax3A12 LEU 81 HG 0.06 0.18 0.13 -0.04 1.64 1.97 1ax3A12 LEU 81 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1ax3A12 LEU 81 HD23 0.08 -0.02 -0.32 -0.04 0.89 0.59 1ax3A12 ILE 82 H -0.01 0.68 0.47 -0.55 8.25 8.84 1ax3A12 ILE 82 HA -0.10 0.23 1.00 -0.75 4.18 4.55 1ax3A12 ILE 82 HB 0.01 -0.07 -0.05 -0.04 1.89 1.73 1ax3A12 ILE 82 HG12 -0.08 0.06 -0.11 -0.04 1.49 1.32 1ax3A12 ILE 82 HG13 -0.05 -0.02 -0.37 -0.04 1.21 0.73 1ax3A12 ILE 82 HG23 0.08 0.02 -0.22 -0.04 0.93 0.78 1ax3A12 ILE 82 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 1ax3A12 HIS 83 H -0.02 0.58 0.23 -0.55 8.41 8.66 1ax3A12 HIS 83 HA 0.10 0.10 0.72 -0.75 4.63 4.80 1ax3A12 HIS 83 HB2 -0.44 -0.01 0.01 -0.04 3.26 2.79 1ax3A12 HIS 83 HB3 -0.05 0.11 -0.02 -0.04 3.20 3.19 1ax3A12 HIS 83 HD2 0.38 0.05 -0.02 -0.04 6.97 7.34 1ax3A12 HIS 83 HE1 0.37 -0.07 -0.01 -0.04 7.75 8.00 1ax3A12 PHE 84 H 0.17 0.65 0.25 -0.55 8.34 8.85 1ax3A12 PHE 84 HA 0.06 0.06 0.84 -0.75 4.62 4.82 1ax3A12 PHE 84 HB2 0.18 0.05 0.05 -0.04 3.15 3.39 1ax3A12 PHE 84 HB3 0.40 -0.07 0.17 -0.04 3.06 3.52 1ax3A12 PHE 84 HD2 0.10 -0.01 -0.18 -0.04 7.28 7.16 1ax3A12 PHE 84 HE2 -0.14 -0.03 -0.13 -0.04 7.38 7.05 1ax3A12 PHE 84 HZ -0.11 -0.01 -0.09 -0.04 7.32 7.06 1ax3A12 GLY 85 H -0.31 0.16 -0.07 -0.55 8.43 7.66 1ax3A12 GLY 85 HA2 -0.08 0.01 -0.13 -0.51 4.01 3.30 1ax3A12 GLY 85 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 1ax3A12 ILE 86 H 0.03 0.61 0.28 -0.55 8.25 8.62 1ax3A12 ILE 86 HA 0.12 0.07 0.83 -0.75 4.18 4.44 1ax3A12 ILE 86 HB 0.04 0.02 0.17 -0.04 1.89 2.07 1ax3A12 ILE 86 HG12 0.04 0.02 -0.29 -0.04 1.49 1.22 1ax3A12 ILE 86 HG13 0.05 -0.04 -0.08 -0.04 1.21 1.09 1ax3A12 ILE 86 HG23 0.06 0.01 0.01 -0.04 0.93 0.96 1ax3A12 ILE 86 HD13 0.17 0.02 -0.20 -0.04 0.88 0.83 1ax3A12 ASP 87 H 0.03 0.15 0.16 -0.55 8.40 8.20 1ax3A12 ASP 87 HA -0.04 -0.05 0.34 -0.75 4.63 4.13 1ax3A12 ASP 87 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.60 1ax3A12 ASP 87 HB3 0.00 0.25 0.20 -0.04 2.70 3.11 1ax3A12 THR 88 H -0.01 0.10 -0.59 -0.55 8.28 7.24 1ax3A12 THR 88 HA 0.01 0.18 0.37 -0.75 4.39 4.19 1ax3A12 THR 88 HB 0.13 -0.02 -0.13 -0.04 4.32 4.26 1ax3A12 THR 88 HG23 0.21 0.04 -0.17 -0.04 1.22 1.26 1ax3A12 VAL 89 H -0.30 0.04 -0.13 -0.55 8.24 7.30 1ax3A12 VAL 89 HA -0.51 0.00 0.33 -0.75 4.13 3.20 1ax3A12 VAL 89 HB -1.63 0.03 0.05 -0.04 2.12 0.52 1ax3A12 VAL 89 HG13 -0.20 -0.01 -0.03 -0.04 0.97 0.69 1ax3A12 VAL 89 HG23 -0.41 0.01 -0.09 -0.04 0.95 0.42 1ax3A12 SER 90 H -0.15 -0.04 -0.58 -0.55 8.46 7.14 1ax3A12 SER 90 HA -0.10 0.03 0.36 -0.75 4.49 4.02 1ax3A12 SER 90 HB2 -0.05 0.23 0.12 -0.04 3.95 4.21 1ax3A12 SER 90 HB3 -0.06 0.00 0.04 -0.04 3.93 3.87 1ax3A12 LEU 91 H -0.06 0.37 -0.03 -0.55 8.37 8.10 1ax3A12 LEU 91 HA -0.03 0.00 0.46 -0.75 4.35 4.02 1ax3A12 LEU 91 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.74 1ax3A12 LEU 91 HB3 -0.01 0.11 0.20 -0.04 1.64 1.90 1ax3A12 LEU 91 HG -0.01 0.05 -0.11 -0.04 1.64 1.52 1ax3A12 LEU 91 HD13 0.03 -0.05 -0.03 -0.04 0.93 0.83 1ax3A12 LEU 91 HD23 0.08 -0.03 -0.08 -0.04 0.89 0.82 1ax3A12 LYS 92 H -0.12 0.54 -0.29 -0.55 8.42 7.99 1ax3A12 LYS 92 HA -0.16 -0.01 0.36 -0.75 4.32 3.75 1ax3A12 LYS 92 HB2 -0.06 0.09 0.29 -0.04 1.87 2.15 1ax3A12 LYS 92 HB3 -0.09 -0.08 0.13 -0.04 1.79 1.71 1ax3A12 LYS 92 HG2 -0.10 0.07 -0.03 -0.04 1.46 1.36 1ax3A12 LYS 92 HG3 -0.07 0.21 -0.46 -0.04 1.46 1.10 1ax3A12 LYS 92 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 1ax3A12 LYS 92 HD3 -0.06 -0.07 -0.00 -0.04 1.68 1.50 1ax3A12 LYS 92 HE2 -0.07 -0.03 0.01 -0.04 2.99 2.86 1ax3A12 LYS 92 HE3 -0.05 0.08 0.01 -0.04 2.99 2.98 1ax3A12 GLY 93 H -0.29 0.49 0.22 -0.55 8.43 8.31 1ax3A12 GLY 93 HA2 -0.68 -0.01 0.28 -0.51 4.01 3.10 1ax3A12 GLY 93 HA3 -0.59 0.13 0.41 -0.51 4.01 3.45 1ax3A12 GLU 94 H -0.03 0.84 -0.16 -0.55 8.60 8.71 1ax3A12 GLU 94 HA 0.02 0.10 0.39 -0.75 4.29 4.04 1ax3A12 GLU 94 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 1ax3A12 GLU 94 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 1ax3A12 GLU 94 HG2 0.02 0.24 0.07 -0.04 2.34 2.63 1ax3A12 GLU 94 HG3 0.05 -0.07 -0.15 -0.04 2.34 2.14 1ax3A12 GLY 95 H 0.19 0.10 -0.54 -0.55 8.43 7.64 1ax3A12 GLY 95 HA2 0.10 0.15 0.64 -0.51 4.01 4.40 1ax3A12 GLY 95 HA3 0.17 -0.01 0.24 -0.51 4.01 3.90 1ax3A12 PHE 96 H 0.28 0.62 -0.34 -0.55 8.34 8.35 1ax3A12 PHE 96 HA -0.04 0.07 0.86 -0.75 4.62 4.76 1ax3A12 PHE 96 HB2 -0.02 0.19 0.23 -0.04 3.15 3.50 1ax3A12 PHE 96 HB3 -0.06 -0.00 -0.05 -0.04 3.06 2.91 1ax3A12 PHE 96 HD2 -0.06 -0.06 -0.33 -0.04 7.28 6.79 1ax3A12 PHE 96 HE2 -0.01 0.03 -0.15 -0.04 7.38 7.21 1ax3A12 PHE 96 HZ 0.36 0.07 -0.17 -0.04 7.32 7.54 1ax3A12 THR 97 H 0.05 0.50 0.21 -0.55 8.28 8.49 1ax3A12 THR 97 HA 0.01 0.09 0.58 -0.75 4.39 4.32 1ax3A12 THR 97 HB 0.23 -0.06 0.26 -0.04 4.32 4.72 1ax3A12 THR 97 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 1ax3A12 SER 98 H -0.02 0.30 0.20 -0.55 8.46 8.39 1ax3A12 SER 98 HA 0.07 -0.01 0.68 -0.75 4.49 4.47 1ax3A12 SER 98 HB2 0.01 0.07 0.03 -0.04 3.95 4.01 1ax3A12 SER 98 HB3 0.05 0.02 0.06 -0.04 3.93 4.02 1ax3A12 PHE 99 H 0.18 0.50 0.36 -0.55 8.34 8.83 1ax3A12 PHE 99 HA -0.01 0.07 0.57 -0.75 4.62 4.49 1ax3A12 PHE 99 HB2 -0.02 0.08 -0.33 -0.04 3.15 2.83 1ax3A12 PHE 99 HB3 -0.01 -0.01 -0.06 -0.04 3.06 2.94 1ax3A12 PHE 99 HD2 -0.02 -0.04 -0.05 -0.04 7.28 7.12 1ax3A12 PHE 99 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.33 1ax3A12 PHE 99 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.18 1ax3A12 VAL 100 H 0.10 0.44 0.27 -0.55 8.24 8.49 1ax3A12 VAL 100 HA 0.03 0.08 0.61 -0.75 4.13 4.10 1ax3A12 VAL 100 HB 0.03 -0.18 -0.03 -0.04 2.12 1.89 1ax3A12 VAL 100 HG13 0.06 0.07 -0.03 -0.04 0.97 1.02 1ax3A12 VAL 100 HG23 0.04 0.02 0.09 -0.04 0.95 1.06 1ax3A12 SER 101 H 0.00 0.16 0.06 -0.55 8.46 8.14 1ax3A12 SER 101 HA -0.02 0.19 0.58 -0.75 4.49 4.49 1ax3A12 SER 101 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.01 1ax3A12 SER 101 HB3 -0.01 0.04 0.13 -0.04 3.93 4.04 1ax3A12 GLU 102 H 0.00 0.62 -0.63 -0.55 8.60 8.05 1ax3A12 GLU 102 HA 0.01 -0.11 0.16 -0.75 4.29 3.59 1ax3A12 GLU 102 HB2 -0.01 -0.08 -0.04 -0.04 2.09 1.93 1ax3A12 GLU 102 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 1ax3A12 GLU 102 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.29 1ax3A12 GLU 102 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 1ax3A12 GLY 103 H 0.00 -0.22 -0.05 -0.55 8.43 7.62 1ax3A12 GLY 103 HA2 -0.00 0.19 0.32 -0.51 4.01 4.01 1ax3A12 GLY 103 HA3 -0.00 0.13 0.40 -0.51 4.01 4.03 1ax3A12 ASP 104 H 0.01 -0.14 0.10 -0.55 8.40 7.82 1ax3A12 ASP 104 HA 0.01 0.08 0.52 -0.75 4.63 4.48 1ax3A12 ASP 104 HB2 0.02 -0.03 0.14 -0.04 2.71 2.79 1ax3A12 ASP 104 HB3 0.01 0.08 -0.00 -0.04 2.70 2.76 1ax3A12 ARG 105 H 0.00 0.20 0.23 -0.55 8.46 8.34 1ax3A12 ARG 105 HA 0.00 -0.02 0.66 -0.75 4.34 4.23 1ax3A12 ARG 105 HB2 0.00 -0.02 0.25 -0.04 1.90 2.10 1ax3A12 ARG 105 HB3 0.00 0.01 0.09 -0.04 1.80 1.85 1ax3A12 ARG 105 HG2 0.00 0.18 -0.13 -0.04 1.67 1.68 1ax3A12 ARG 105 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.70 1ax3A12 ARG 105 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 1ax3A12 ARG 105 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.14 1ax3A12 VAL 106 H 0.00 0.21 -0.37 -0.55 8.24 7.54 1ax3A12 VAL 106 HA -0.00 -0.06 0.17 -0.75 4.13 3.48 1ax3A12 VAL 106 HB -0.01 0.05 -0.10 -0.04 2.12 2.02 1ax3A12 VAL 106 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 1ax3A12 VAL 106 HG23 -0.01 -0.03 -0.23 -0.04 0.95 0.64 1ax3A12 GLU 107 H 0.00 0.52 0.25 -0.55 8.60 8.83 1ax3A12 GLU 107 HA 0.00 0.20 0.72 -0.75 4.29 4.46 1ax3A12 GLU 107 HB2 0.01 -0.07 -0.03 -0.04 2.09 1.96 1ax3A12 GLU 107 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 1ax3A12 GLU 107 HG2 0.01 0.16 -0.19 -0.04 2.34 2.28 1ax3A12 GLU 107 HG3 0.01 -0.09 -0.53 -0.04 2.34 1.69 1ax3A12 PRO 108 HA 0.01 0.34 0.64 -0.51 4.44 4.91 1ax3A12 PRO 108 HB2 0.00 0.07 -0.17 -0.04 2.28 2.14 1ax3A12 PRO 108 HB3 -0.01 -0.04 -0.07 -0.04 2.02 1.86 1ax3A12 PRO 108 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 1ax3A12 PRO 108 HG3 -0.00 0.05 0.02 -0.04 2.03 2.05 1ax3A12 PRO 108 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1ax3A12 PRO 108 HD3 0.00 0.16 0.21 -0.04 3.65 3.99 1ax3A12 GLY 109 H 0.03 0.34 0.03 -0.55 8.43 8.28 1ax3A12 GLY 109 HA2 0.03 0.22 0.28 -0.51 4.01 4.03 1ax3A12 GLY 109 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 1ax3A12 GLN 110 H 0.02 0.04 -0.75 -0.55 8.47 7.23 1ax3A12 GLN 110 HA 0.01 0.07 0.37 -0.75 4.36 4.06 1ax3A12 GLN 110 HB2 0.02 0.02 -0.11 -0.04 2.15 2.05 1ax3A12 GLN 110 HB3 0.03 -0.04 -0.06 -0.04 2.02 1.90 1ax3A12 GLN 110 HG2 0.05 0.15 -0.26 -0.04 2.40 2.30 1ax3A12 GLN 110 HG3 0.04 0.00 -0.02 -0.04 2.39 2.37 1ax3A12 GLN 110 HE21 0.04 0.04 -0.04 -0.04 6.97 6.96 1ax3A12 GLN 110 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.59 1ax3A12 LYS 111 H -0.00 0.12 0.16 -0.55 8.42 8.14 1ax3A12 LYS 111 HA -0.05 0.10 0.50 -0.75 4.32 4.12 1ax3A12 LYS 111 HB2 -0.15 0.03 0.10 -0.04 1.87 1.80 1ax3A12 LYS 111 HB3 -0.14 -0.03 0.12 -0.04 1.79 1.70 1ax3A12 LYS 111 HG2 -0.48 -0.07 -0.35 -0.04 1.46 0.52 1ax3A12 LYS 111 HG3 -0.23 0.16 -0.04 -0.04 1.46 1.31 1ax3A12 LYS 111 HD2 -0.86 -0.01 -0.12 -0.04 1.69 0.66 1ax3A12 LYS 111 HD3 -0.35 -0.01 -0.05 -0.04 1.68 1.22 1ax3A12 LYS 111 HE2 -0.33 0.00 -0.01 -0.04 2.99 2.61 1ax3A12 LYS 111 HE3 -1.10 -0.01 -0.06 -0.04 2.99 1.79 1ax3A12 LEU 112 H 0.01 0.59 0.47 -0.55 8.37 8.89 1ax3A12 LEU 112 HA 0.08 -0.01 0.59 -0.75 4.35 4.26 1ax3A12 LEU 112 HB2 0.02 0.06 -0.01 -0.04 1.64 1.66 1ax3A12 LEU 112 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.53 1ax3A12 LEU 112 HG 0.04 0.08 -0.16 -0.04 1.64 1.56 1ax3A12 LEU 112 HD13 0.04 0.02 -0.22 -0.04 0.93 0.73 1ax3A12 LEU 112 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 1ax3A12 LEU 113 H -0.00 0.42 0.26 -0.55 8.37 8.50 1ax3A12 LEU 113 HA 0.24 0.13 0.88 -0.75 4.35 4.85 1ax3A12 LEU 113 HB2 -0.23 -0.07 -0.13 -0.04 1.64 1.17 1ax3A12 LEU 113 HB3 -0.16 0.08 -0.23 -0.04 1.64 1.30 1ax3A12 LEU 113 HG -0.01 -0.14 -0.40 -0.04 1.64 1.05 1ax3A12 LEU 113 HD13 -0.17 0.02 -0.15 -0.04 0.93 0.59 1ax3A12 LEU 113 HD23 0.08 0.04 -0.10 -0.04 0.89 0.87 1ax3A12 GLU 114 H 0.24 0.88 0.30 -0.55 8.60 9.48 1ax3A12 GLU 114 HA -0.11 0.17 0.94 -0.75 4.29 4.54 1ax3A12 GLU 114 HB2 -0.27 -0.03 0.11 -0.04 2.09 1.85 1ax3A12 GLU 114 HB3 0.32 0.01 0.19 -0.04 1.99 2.46 1ax3A12 GLU 114 HG2 -0.07 0.15 0.19 -0.04 2.34 2.57 1ax3A12 GLU 114 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 1ax3A12 VAL 115 H -0.12 0.71 0.16 -0.55 8.24 8.43 1ax3A12 VAL 115 HA -0.25 0.23 1.03 -0.75 4.13 4.39 1ax3A12 VAL 115 HB -0.63 -0.01 -0.14 -0.04 2.12 1.30 1ax3A12 VAL 115 HG13 -1.30 0.04 -0.24 -0.04 0.97 -0.58 1ax3A12 VAL 115 HG23 -0.58 -0.02 -0.36 -0.04 0.95 -0.05 1ax3A12 ASP 116 H -0.05 0.82 0.27 -0.55 8.40 8.90 1ax3A12 ASP 116 HA 0.00 0.05 0.52 -0.75 4.63 4.45 1ax3A12 ASP 116 HB2 0.03 0.09 0.17 -0.04 2.71 2.95 1ax3A12 ASP 116 HB3 0.05 0.04 0.28 -0.04 2.70 3.03 1ax3A12 LEU 117 H 0.01 0.67 0.32 -0.55 8.37 8.82 1ax3A12 LEU 117 HA 0.08 0.04 0.29 -0.75 4.35 4.01 1ax3A12 LEU 117 HB2 0.03 -0.02 0.12 -0.04 1.64 1.74 1ax3A12 LEU 117 HB3 0.04 0.05 -0.07 -0.04 1.64 1.61 1ax3A12 LEU 117 HG 0.10 0.11 0.01 -0.04 1.64 1.82 1ax3A12 LEU 117 HD13 0.06 0.04 -0.39 -0.04 0.93 0.60 1ax3A12 LEU 117 HD23 0.11 0.00 -0.10 -0.04 0.89 0.87 1ax3A12 ASP 118 H 0.02 0.08 -0.19 -0.55 8.40 7.77 1ax3A12 ASP 118 HA 0.02 0.08 0.33 -0.75 4.63 4.31 1ax3A12 ASP 118 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 1ax3A12 ASP 118 HB3 0.02 -0.04 0.04 -0.04 2.70 2.68 1ax3A12 ALA 119 H 0.04 0.12 -0.25 -0.55 8.40 7.76 1ax3A12 ALA 119 HA 0.03 0.12 0.60 -0.75 4.34 4.35 1ax3A12 ALA 119 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 1ax3A12 VAL 120 H 0.07 0.47 -0.06 -0.55 8.24 8.18 1ax3A12 VAL 120 HA 0.11 0.05 0.38 -0.75 4.13 3.92 1ax3A12 VAL 120 HB 0.13 -0.02 0.02 -0.04 2.12 2.21 1ax3A12 VAL 120 HG13 0.24 -0.00 -0.23 -0.04 0.97 0.94 1ax3A12 VAL 120 HG23 0.24 -0.01 -0.16 -0.04 0.95 0.98 1ax3A12 LYS 121 H 0.06 0.63 -0.02 -0.55 8.42 8.53 1ax3A12 LYS 121 HA 0.04 -0.06 0.20 -0.75 4.32 3.75 1ax3A12 LYS 121 HB2 0.02 -0.05 -0.03 -0.04 1.87 1.76 1ax3A12 LYS 121 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 1ax3A12 LYS 121 HG2 0.02 -0.14 -0.10 -0.04 1.46 1.21 1ax3A12 LYS 121 HG3 0.03 0.22 0.05 -0.04 1.46 1.72 1ax3A12 LYS 121 HD2 0.02 0.04 -0.11 -0.04 1.69 1.59 1ax3A12 LYS 121 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.51 1ax3A12 LYS 121 HE2 0.01 -0.10 0.00 -0.04 2.99 2.86 1ax3A12 LYS 121 HE3 0.02 0.21 0.09 -0.04 2.99 3.26 1ax3A12 PRO 122 HA 0.02 0.02 0.39 -0.51 4.44 4.35 1ax3A12 PRO 122 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.23 1ax3A12 PRO 122 HB3 0.02 -0.05 0.10 -0.04 2.02 2.04 1ax3A12 PRO 122 HG2 0.03 0.20 -0.02 -0.04 2.03 2.20 1ax3A12 PRO 122 HG3 0.02 -0.03 0.08 -0.04 2.03 2.06 1ax3A12 PRO 122 HD2 0.04 0.00 -0.65 -0.04 3.68 3.03 1ax3A12 PRO 122 HD3 0.02 0.08 0.08 -0.04 3.65 3.79 1ax3A12 ASN 123 H 0.04 0.53 -0.46 -0.55 8.53 8.08 1ax3A12 ASN 123 HA 0.02 0.03 0.64 -0.75 4.76 4.70 1ax3A12 ASN 123 HB2 0.04 0.16 0.14 -0.04 2.88 3.18 1ax3A12 ASN 123 HB3 0.02 -0.10 0.18 -0.04 2.79 2.86 1ax3A12 ASN 123 HD21 0.04 0.57 0.14 -0.04 7.03 7.74 1ax3A12 ASN 123 HD22 0.03 -0.14 -0.00 -0.04 7.74 7.58 1ax3A12 VAL 124 H 0.02 0.59 -0.24 -0.55 8.24 8.06 1ax3A12 VAL 124 HA 0.02 0.11 0.77 -0.75 4.13 4.27 1ax3A12 VAL 124 HB 0.03 0.05 0.11 -0.04 2.12 2.27 1ax3A12 VAL 124 HG13 0.05 -0.04 -0.30 -0.04 0.97 0.64 1ax3A12 VAL 124 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.70 1ax3A12 PRO 125 HA 0.00 0.12 0.49 -0.51 4.44 4.55 1ax3A12 PRO 125 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 1ax3A12 PRO 125 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1ax3A12 PRO 125 HG2 0.01 -0.02 0.04 -0.04 2.03 2.03 1ax3A12 PRO 125 HG3 0.01 0.00 0.05 -0.04 2.03 2.04 1ax3A12 PRO 125 HD2 0.01 0.24 0.17 -0.04 3.68 4.07 1ax3A12 PRO 125 HD3 0.01 0.15 0.16 -0.04 3.65 3.92 1ax3A12 SER 126 H 0.01 0.27 -0.06 -0.55 8.46 8.14 1ax3A12 SER 126 HA -0.01 0.14 0.59 -0.75 4.49 4.46 1ax3A12 SER 126 HB2 -0.00 0.17 -0.03 -0.04 3.95 4.04 1ax3A12 SER 126 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1ax3A12 LEU 127 H -0.02 0.21 0.10 -0.55 8.37 8.11 1ax3A12 LEU 127 HA -0.04 0.12 0.71 -0.75 4.35 4.38 1ax3A12 LEU 127 HB2 -0.02 0.04 0.05 -0.04 1.64 1.66 1ax3A12 LEU 127 HB3 -0.06 0.02 0.04 -0.04 1.64 1.59 1ax3A12 LEU 127 HG -0.00 0.05 -0.06 -0.04 1.64 1.59 1ax3A12 LEU 127 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 1ax3A12 LEU 127 HD23 -0.14 -0.02 0.00 -0.04 0.89 0.70 1ax3A12 MET 128 H -0.03 -0.01 -0.26 -0.55 8.47 7.62 1ax3A12 MET 128 HA -0.06 0.08 0.33 -0.75 4.52 4.12 1ax3A12 MET 128 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.06 1ax3A12 MET 128 HB3 -0.03 0.02 -0.15 -0.04 2.03 1.83 1ax3A12 MET 128 HG2 -0.05 -0.08 0.00 -0.04 2.63 2.46 1ax3A12 MET 128 HG3 -0.03 0.08 -0.05 -0.04 2.56 2.52 1ax3A12 MET 128 HE3 -0.28 0.04 -0.12 -0.04 2.10 1.69 1ax3A12 THR 129 H -0.10 0.66 0.32 -0.55 8.28 8.61 1ax3A12 THR 129 HA -0.17 0.21 0.93 -0.75 4.39 4.61 1ax3A12 THR 129 HB -0.22 0.12 0.32 -0.04 4.32 4.50 1ax3A12 THR 129 HG23 -0.18 0.00 0.08 -0.04 1.22 1.07 1ax3A12 PRO 130 HA -0.17 0.14 0.97 -0.51 4.44 4.87 1ax3A12 PRO 130 HB2 -0.46 0.02 -0.17 -0.04 2.28 1.63 1ax3A12 PRO 130 HB3 -0.25 -0.06 -0.08 -0.04 2.02 1.59 1ax3A12 PRO 130 HG2 -1.12 -0.02 -0.05 -0.04 2.03 0.80 1ax3A12 PRO 130 HG3 -1.06 -0.03 -0.10 -0.04 2.03 0.81 1ax3A12 PRO 130 HD2 -0.21 0.19 0.17 -0.04 3.68 3.79 1ax3A12 PRO 130 HD3 -0.20 0.13 -0.33 -0.04 3.65 3.21 1ax3A12 ILE 131 H -0.48 0.67 0.44 -0.55 8.25 8.33 1ax3A12 ILE 131 HA -0.42 0.24 1.00 -0.75 4.18 4.26 1ax3A12 ILE 131 HB -1.28 -0.07 0.16 -0.04 1.89 0.66 1ax3A12 ILE 131 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.37 1ax3A12 ILE 131 HG13 -0.13 0.03 -0.04 -0.04 1.21 1.03 1ax3A12 ILE 131 HG23 -0.66 0.01 -0.06 -0.04 0.93 0.17 1ax3A12 ILE 131 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.66 1ax3A12 VAL 132 H -0.56 0.83 0.35 -0.55 8.24 8.32 1ax3A12 VAL 132 HA -0.42 0.22 0.93 -0.75 4.13 4.10 1ax3A12 VAL 132 HB -0.13 -0.08 -0.14 -0.04 2.12 1.73 1ax3A12 VAL 132 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 1ax3A12 VAL 132 HG23 -0.13 0.02 -0.37 -0.04 0.95 0.44 1ax3A12 PHE 133 H -0.00 0.79 0.32 -0.55 8.34 8.89 1ax3A12 PHE 133 HA 0.02 0.14 0.90 -0.75 4.62 4.93 1ax3A12 PHE 133 HB2 0.02 -0.01 0.17 -0.04 3.15 3.28 1ax3A12 PHE 133 HB3 0.08 0.04 0.04 -0.04 3.06 3.18 1ax3A12 PHE 133 HD2 0.07 0.14 -0.06 -0.04 7.28 7.38 1ax3A12 PHE 133 HE2 -0.18 -0.01 -0.12 -0.04 7.38 7.03 1ax3A12 PHE 133 HZ -0.35 -0.00 -0.13 -0.04 7.32 6.80 1ax3A12 THR 134 H 0.05 0.10 -0.04 -0.55 8.28 7.84 1ax3A12 THR 134 HA 0.05 0.29 0.69 -0.75 4.39 4.66 1ax3A12 THR 134 HB 0.03 0.12 0.11 -0.04 4.32 4.54 1ax3A12 THR 134 HG23 0.01 0.03 -0.07 -0.04 1.22 1.14 1ax3A12 ASN 135 H 0.06 0.10 0.08 -0.55 8.53 8.22 1ax3A12 ASN 135 HA 0.05 0.17 0.50 -0.75 4.76 4.72 1ax3A12 ASN 135 HB2 0.04 -0.01 0.12 -0.04 2.88 2.98 1ax3A12 ASN 135 HB3 0.03 0.08 0.09 -0.04 2.79 2.95 1ax3A12 ASN 135 HD21 0.06 -0.13 -0.00 -0.04 7.03 6.92 1ax3A12 ASN 135 HD22 0.05 0.54 -0.17 -0.04 7.74 8.11 1ax3A12 LEU 136 H 0.08 0.81 0.01 -0.55 8.37 8.72 1ax3A12 LEU 136 HA 0.10 0.05 0.46 -0.75 4.35 4.20 1ax3A12 LEU 136 HB2 0.08 0.13 0.21 -0.04 1.64 2.01 1ax3A12 LEU 136 HB3 0.06 0.01 0.15 -0.04 1.64 1.81 1ax3A12 LEU 136 HG 0.21 -0.03 -0.16 -0.04 1.64 1.61 1ax3A12 LEU 136 HD13 0.13 0.03 0.02 -0.04 0.93 1.06 1ax3A12 LEU 136 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1ax3A12 ALA 137 H 0.05 0.60 0.16 -0.55 8.40 8.67 1ax3A12 ALA 137 HA 0.03 0.05 0.26 -0.75 4.34 3.92 1ax3A12 ALA 137 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1ax3A12 GLU 138 H 0.03 -0.02 -0.55 -0.55 8.60 7.52 1ax3A12 GLU 138 HA 0.03 0.02 0.20 -0.75 4.29 3.79 1ax3A12 GLU 138 HB2 0.02 0.06 0.05 -0.04 2.09 2.17 1ax3A12 GLU 138 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 1ax3A12 GLU 138 HG2 0.02 -0.06 -0.12 -0.04 2.34 2.14 1ax3A12 GLU 138 HG3 0.02 0.03 -0.02 -0.04 2.34 2.32 1ax3A12 GLY 139 H 0.03 0.32 -0.04 -0.55 8.43 8.19 1ax3A12 GLY 139 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 1ax3A12 GLY 139 HA3 0.02 0.07 0.48 -0.51 4.01 4.07 1ax3A12 GLU 140 H 0.03 0.44 0.18 -0.55 8.60 8.70 1ax3A12 GLU 140 HA 0.02 0.15 0.84 -0.75 4.29 4.54 1ax3A12 GLU 140 HB2 0.03 -0.14 -0.07 -0.04 2.09 1.87 1ax3A12 GLU 140 HB3 0.01 0.13 0.01 -0.04 1.99 2.11 1ax3A12 GLU 140 HG2 0.03 0.08 -0.27 -0.04 2.34 2.13 1ax3A12 GLU 140 HG3 0.03 -0.09 -0.18 -0.04 2.34 2.06 1ax3A12 THR 141 H 0.01 0.77 0.26 -0.55 8.28 8.77 1ax3A12 THR 141 HA 0.03 0.09 0.81 -0.75 4.39 4.56 1ax3A12 THR 141 HB 0.02 -0.05 -0.04 -0.04 4.32 4.22 1ax3A12 THR 141 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 1ax3A12 VAL 142 H 0.04 0.16 0.09 -0.55 8.24 7.98 1ax3A12 VAL 142 HA -0.06 0.11 0.60 -0.75 4.13 4.02 1ax3A12 VAL 142 HB 0.07 -0.02 0.01 -0.04 2.12 2.14 1ax3A12 VAL 142 HG13 0.20 -0.03 -0.01 -0.04 0.97 1.09 1ax3A12 VAL 142 HG23 -0.26 0.00 -0.19 -0.04 0.95 0.46 1ax3A12 SER 143 H -0.03 0.65 0.33 -0.55 8.46 8.86 1ax3A12 SER 143 HA -0.00 0.08 0.65 -0.75 4.49 4.46 1ax3A12 SER 143 HB2 -0.02 0.11 0.24 -0.04 3.95 4.23 1ax3A12 SER 143 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 1ax3A12 ILE 144 H 0.00 0.32 0.17 -0.55 8.25 8.19 1ax3A12 ILE 144 HA -0.10 -0.04 0.67 -0.75 4.18 3.95 1ax3A12 ILE 144 HB -0.06 0.17 -0.03 -0.04 1.89 1.93 1ax3A12 ILE 144 HG12 0.04 0.10 0.19 -0.04 1.49 1.78 1ax3A12 ILE 144 HG13 0.00 -0.00 0.18 -0.04 1.21 1.35 1ax3A12 ILE 144 HG23 -0.08 -0.02 -0.04 -0.04 0.93 0.76 1ax3A12 ILE 144 HD13 0.05 -0.01 0.05 -0.04 0.88 0.92 1ax3A12 LYS 145 H -0.10 0.54 0.44 -0.55 8.42 8.75 1ax3A12 LYS 145 HA -0.04 0.09 0.78 -0.75 4.32 4.40 1ax3A12 LYS 145 HB2 -0.06 0.12 0.10 -0.04 1.87 1.98 1ax3A12 LYS 145 HB3 -0.05 -0.08 0.01 -0.04 1.79 1.63 1ax3A12 LYS 145 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 1ax3A12 LYS 145 HG3 -0.04 0.07 -0.17 -0.04 1.46 1.29 1ax3A12 LYS 145 HD2 -0.03 0.17 -0.01 -0.04 1.69 1.77 1ax3A12 LYS 145 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.53 1ax3A12 LYS 145 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1ax3A12 LYS 145 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.90 1ax3A12 ALA 146 H -0.10 0.48 0.34 -0.55 8.40 8.57 1ax3A12 ALA 146 HA -0.06 0.07 0.53 -0.75 4.34 4.12 1ax3A12 ALA 146 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.31 1ax3A12 SER 147 H -0.07 0.22 0.06 -0.55 8.46 8.12 1ax3A12 SER 147 HA -0.12 0.15 0.59 -0.75 4.49 4.36 1ax3A12 SER 147 HB2 -0.07 -0.02 0.06 -0.04 3.95 3.88 1ax3A12 SER 147 HB3 -0.05 0.10 -0.11 -0.04 3.93 3.82 1ax3A12 GLY 148 H -0.23 0.57 0.26 -0.55 8.43 8.48 1ax3A12 GLY 148 HA2 -0.18 0.02 0.34 -0.51 4.01 3.68 1ax3A12 GLY 148 HA3 -0.09 0.14 0.91 -0.51 4.01 4.46 1ax3A12 SER 149 H -0.06 0.10 0.18 -0.55 8.46 8.14 1ax3A12 SER 149 HA -0.04 0.15 0.54 -0.75 4.49 4.39 1ax3A12 SER 149 HB2 -0.02 -0.02 0.13 -0.04 3.95 3.99 1ax3A12 SER 149 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.94 1ax3A12 VAL 150 H -0.03 0.73 0.49 -0.55 8.24 8.88 1ax3A12 VAL 150 HA -0.04 0.05 0.67 -0.75 4.13 4.06 1ax3A12 VAL 150 HB -0.07 0.02 0.02 -0.04 2.12 2.06 1ax3A12 VAL 150 HG13 -0.10 0.03 -0.21 -0.04 0.97 0.65 1ax3A12 VAL 150 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.69 1ax3A12 ASN 151 H -0.03 0.14 0.12 -0.55 8.53 8.21 1ax3A12 ASN 151 HA -0.01 0.03 0.78 -0.75 4.76 4.81 1ax3A12 ASN 151 HB2 -0.01 0.01 0.00 -0.04 2.88 2.84 1ax3A12 ASN 151 HB3 -0.00 0.08 0.06 -0.04 2.79 2.88 1ax3A12 ASN 151 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 1ax3A12 ASN 151 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 1ax3A12 ARG 152 H 0.01 0.04 0.07 -0.55 8.46 8.02 1ax3A12 ARG 152 HA 0.03 0.18 0.21 -0.75 4.34 4.00 1ax3A12 ARG 152 HB2 0.02 -0.15 0.02 -0.04 1.90 1.74 1ax3A12 ARG 152 HB3 0.01 0.00 -0.05 -0.04 1.80 1.72 1ax3A12 ARG 152 HG2 0.03 0.07 -0.05 -0.04 1.67 1.68 1ax3A12 ARG 152 HG3 0.04 -0.05 -0.48 -0.04 1.67 1.14 1ax3A12 ARG 152 HD2 0.01 0.09 0.00 -0.04 3.22 3.28 1ax3A12 ARG 152 HD3 0.00 -0.09 0.05 -0.04 3.22 3.14 1ax3A12 GLU 153 H 0.04 0.77 0.04 -0.55 8.60 8.91 1ax3A12 GLU 153 HA 0.05 0.02 0.15 -0.75 4.29 3.75 1ax3A12 GLU 153 HB2 0.01 0.08 -0.06 -0.04 2.09 2.09 1ax3A12 GLU 153 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 1ax3A12 GLU 153 HG2 0.03 0.06 -0.05 -0.04 2.34 2.34 1ax3A12 GLU 153 HG3 0.02 -0.06 -0.20 -0.04 2.34 2.06 1ax3A12 GLN 154 H 0.04 0.13 -0.00 -0.55 8.47 8.09 1ax3A12 GLN 154 HA 0.02 0.16 0.71 -0.75 4.36 4.50 1ax3A12 GLN 154 HB2 -0.01 0.01 -0.13 -0.04 2.15 1.98 1ax3A12 GLN 154 HB3 -0.01 -0.10 0.03 -0.04 2.02 1.90 1ax3A12 GLN 154 HG2 0.00 0.09 -0.84 -0.04 2.40 1.62 1ax3A12 GLN 154 HG3 -0.01 -0.10 -0.16 -0.04 2.39 2.08 1ax3A12 GLN 154 HE21 0.00 0.56 -0.26 -0.04 6.97 7.23 1ax3A12 GLN 154 HE22 -0.00 -0.10 -0.08 -0.04 7.69 7.48 1ax3A12 GLU 155 H 0.01 0.04 0.13 -0.55 8.60 8.23 1ax3A12 GLU 155 HA 0.06 0.24 0.96 -0.75 4.29 4.80 1ax3A12 GLU 155 HB2 0.07 0.34 -0.01 -0.04 2.09 2.45 1ax3A12 GLU 155 HB3 0.03 -0.18 0.40 -0.04 1.99 2.20 1ax3A12 GLU 155 HG2 0.14 0.06 0.00 -0.04 2.34 2.50 1ax3A12 GLU 155 HG3 0.13 -0.10 -0.24 -0.04 2.34 2.09 1ax3A12 ASP 156 H 0.00 0.09 0.15 -0.55 8.40 8.09 1ax3A12 ASP 156 HA -0.02 0.18 0.15 -0.75 4.63 4.19 1ax3A12 ASP 156 HB2 -0.02 0.08 0.02 -0.04 2.71 2.75 1ax3A12 ASP 156 HB3 -0.01 0.02 -0.13 -0.04 2.70 2.54 1ax3A12 ILE 157 H -0.06 0.24 -0.72 -0.55 8.25 7.16 1ax3A12 ILE 157 HA -0.09 0.02 0.47 -0.75 4.18 3.83 1ax3A12 ILE 157 HB -0.13 0.16 0.01 -0.04 1.89 1.89 1ax3A12 ILE 157 HG12 -0.06 0.01 -0.03 -0.04 1.49 1.36 1ax3A12 ILE 157 HG13 -0.06 0.01 -0.08 -0.04 1.21 1.05 1ax3A12 ILE 157 HG23 -0.15 0.00 -0.05 -0.04 0.93 0.69 1ax3A12 ILE 157 HD13 -0.04 -0.01 -0.26 -0.04 0.88 0.53 1ax3A12 VAL 158 H -0.13 0.70 0.17 -0.55 8.24 8.42 1ax3A12 VAL 158 HA -0.14 0.10 0.66 -0.75 4.13 3.99 1ax3A12 VAL 158 HB -0.46 -0.01 -0.17 -0.04 2.12 1.44 1ax3A12 VAL 158 HG13 -0.33 0.01 -0.05 -0.04 0.97 0.56 1ax3A12 VAL 158 HG23 -0.11 -0.01 -0.34 -0.04 0.95 0.45 1ax3A12 LYS 159 H -0.07 0.70 0.04 -0.55 8.42 8.54 1ax3A12 LYS 159 HA -0.03 0.07 0.79 -0.75 4.32 4.39 1ax3A12 LYS 159 HB2 -0.03 0.04 0.06 -0.04 1.87 1.90 1ax3A12 LYS 159 HB3 -0.01 0.10 -0.05 -0.04 1.79 1.78 1ax3A12 LYS 159 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.37 1ax3A12 LYS 159 HG3 -0.04 -0.02 -0.38 -0.04 1.46 0.99 1ax3A12 LYS 159 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 1ax3A12 LYS 159 HD3 -0.01 0.18 0.08 -0.04 1.68 1.89 1ax3A12 LYS 159 HE2 -0.02 0.06 -0.00 -0.04 2.99 2.98 1ax3A12 LYS 159 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.86 1ax3A12 ILE 160 H 0.00 0.13 0.05 -0.55 8.25 7.89 1ax3A12 ILE 160 HA -0.05 0.15 0.77 -0.75 4.18 4.29 1ax3A12 ILE 160 HB 0.05 -0.05 0.10 -0.04 1.89 1.95 1ax3A12 ILE 160 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.36 1ax3A12 ILE 160 HG13 -0.13 0.02 -0.17 -0.04 1.21 0.89 1ax3A12 ILE 160 HG23 0.01 0.00 -0.17 -0.04 0.93 0.74 1ax3A12 ILE 160 HD13 -0.30 -0.01 -0.20 -0.04 0.88 0.32 1ax3A12 GLU 161 H -0.01 0.67 0.47 -0.55 8.60 9.18 1ax3A12 GLU 161 HA -0.00 0.12 0.70 -0.75 4.29 4.35 1ax3A12 GLU 161 HB2 -0.01 0.02 0.05 -0.04 2.09 2.12 1ax3A12 GLU 161 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 1ax3A12 GLU 161 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 1ax3A12 GLU 161 HG3 0.00 0.09 0.04 -0.04 2.34 2.43 1ax3A12 LYS 162 H 0.00 0.08 0.08 -0.55 8.42 8.03 1ax3A12 LYS 162 HA 0.01 0.15 0.39 -0.75 4.32 4.11 1ax3A12 LYS 162 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1ax3A12 LYS 162 HB3 0.01 0.07 0.07 -0.04 1.79 1.90 1ax3A12 LYS 162 HG2 0.00 -0.03 0.04 -0.04 1.46 1.44 1ax3A12 LYS 162 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1ax3A12 LYS 162 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 1ax3A12 LYS 162 HD3 0.01 -0.00 -0.26 -0.04 1.68 1.38 1ax3A12 LYS 162 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1ax3A12 LYS 162 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93