============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 23 0.900 -14.466 -6.183 9.646 -99.200 -91.000 HIS 24 0.900 -14.183 -9.928 8.568 -99.200 -91.000 HIS 44 0.900 13.295 3.155 -0.453 -99.200 -91.000 PHE 54 1.000 -15.802 -4.317 0.189 -99.200 -91.000 TYR 67 0.840 0.733 6.717 1.694 -99.200 -91.000 PHE 90 1.000 -7.481 5.443 -1.505 -99.200 -91.000 PHE 96 1.000 -6.599 8.762 -4.550 -99.200 -91.000 PHE 101 1.000 -3.735 3.455 -5.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auzA12 SER 1 H -0.02 0.00 0.08 -0.55 8.46 7.97 1auzA12 SER 1 HA -0.00 0.00 0.23 -0.75 4.49 3.97 1auzA12 SER 1 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 1auzA12 SER 1 HB2 0.01 -0.04 0.00 -0.04 3.95 3.88 1auzA12 LEU 2 H 0.01 0.14 0.10 -0.55 8.37 8.08 1auzA12 LEU 2 HA 0.03 -0.12 0.68 -0.75 4.35 4.18 1auzA12 LEU 2 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 1auzA12 LEU 2 HG 0.03 0.33 -0.09 -0.04 1.64 1.88 1auzA12 LEU 2 HD13 0.05 -0.09 0.01 -0.04 0.93 0.86 1auzA12 LEU 2 HD23 0.03 -0.02 0.07 -0.04 0.89 0.93 1auzA12 LEU 2 HB2 0.04 -0.10 0.66 -0.04 1.64 2.19 1auzA12 GLY 3 H 0.03 0.77 0.39 -0.55 8.43 9.08 1auzA12 GLY 3 HA2 0.02 0.20 0.91 -0.51 4.01 4.63 1auzA12 GLY 3 HA3 0.02 -0.05 0.52 -0.51 4.01 3.99 1auzA12 ILE 4 H 0.02 0.25 0.20 -0.55 8.25 8.16 1auzA12 ILE 4 HA 0.02 -0.02 0.45 -0.75 4.18 3.88 1auzA12 ILE 4 HB 0.02 0.18 -0.36 -0.04 1.89 1.69 1auzA12 ILE 4 HG13 0.02 0.01 -0.06 -0.04 1.21 1.14 1auzA12 ILE 4 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1auzA12 ILE 4 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 1auzA12 ILE 4 HG12 0.02 -0.01 0.06 -0.04 1.49 1.52 1auzA12 ASP 5 H 0.01 0.23 0.10 -0.55 8.40 8.19 1auzA12 ASP 5 HA 0.01 0.17 0.88 -0.75 4.63 4.94 1auzA12 ASP 5 HB3 0.01 -0.13 -0.01 -0.04 2.70 2.53 1auzA12 ASP 5 HB2 0.01 0.17 0.04 -0.04 2.71 2.90 1auzA12 MET 6 H 0.00 0.24 0.21 -0.55 8.47 8.37 1auzA12 MET 6 HA 0.00 0.58 1.17 -0.75 4.52 5.53 1auzA12 MET 6 HB3 0.00 0.07 -0.00 -0.04 2.03 2.06 1auzA12 MET 6 HG3 0.01 -0.17 -0.75 -0.04 2.56 1.60 1auzA12 MET 6 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 1auzA12 MET 6 HB2 0.00 -0.06 0.06 -0.04 2.15 2.11 1auzA12 MET 6 HG2 0.00 0.09 -0.05 -0.04 2.63 2.63 1auzA12 ASN 7 H -0.00 0.69 0.38 -0.55 8.53 9.05 1auzA12 ASN 7 HA -0.00 0.19 0.95 -0.75 4.76 5.15 1auzA12 ASN 7 HB3 -0.00 0.04 -0.05 -0.04 2.79 2.73 1auzA12 ASN 7 HD21 -0.00 0.10 0.11 -0.04 7.03 7.19 1auzA12 ASN 7 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.76 1auzA12 ASN 7 HB2 -0.00 -0.04 -0.06 -0.04 2.88 2.74 1auzA12 VAL 8 H -0.00 0.21 0.23 -0.55 8.24 8.13 1auzA12 VAL 8 HA 0.00 0.45 1.00 -0.75 4.13 4.83 1auzA12 VAL 8 HB -0.00 -0.04 -0.05 -0.04 2.12 1.99 1auzA12 VAL 8 HG13 -0.00 -0.03 -0.21 -0.04 0.97 0.69 1auzA12 VAL 8 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 1auzA12 LYS 9 H 0.01 0.32 0.15 -0.55 8.42 8.35 1auzA12 LYS 9 HA 0.01 0.11 0.78 -0.75 4.32 4.46 1auzA12 LYS 9 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 1auzA12 LYS 9 HG3 -0.00 0.01 -0.14 -0.04 1.46 1.29 1auzA12 LYS 9 HD3 -0.00 -0.16 -0.47 -0.04 1.68 1.01 1auzA12 LYS 9 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.85 1auzA12 LYS 9 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 1auzA12 LYS 9 HG2 0.00 0.26 -0.27 -0.04 1.46 1.41 1auzA12 LYS 9 HD2 -0.00 0.14 -0.08 -0.04 1.69 1.70 1auzA12 LYS 9 HE2 -0.00 -0.07 -0.11 -0.04 2.99 2.77 1auzA12 GLU 10 H 0.01 0.20 0.05 -0.55 8.60 8.32 1auzA12 GLU 10 HA 0.01 0.03 0.39 -0.75 4.29 3.96 1auzA12 GLU 10 HB3 0.04 0.20 -0.17 -0.04 1.99 2.03 1auzA12 GLU 10 HG3 0.03 -0.02 0.10 -0.04 2.34 2.41 1auzA12 GLU 10 HB2 0.02 -0.05 -0.00 -0.04 2.09 2.01 1auzA12 GLU 10 HG2 0.09 0.12 -0.09 -0.04 2.34 2.42 1auzA12 SER 11 H 0.03 0.09 -1.17 -0.55 8.46 6.86 1auzA12 SER 11 HA -0.02 -0.02 0.19 -0.75 4.49 3.88 1auzA12 SER 11 HB3 -0.07 -0.02 0.30 -0.04 3.93 4.09 1auzA12 SER 11 HB2 -0.19 0.00 0.10 -0.04 3.95 3.82 1auzA12 VAL 12 H 0.05 0.49 0.28 -0.55 8.24 8.52 1auzA12 VAL 12 HA 0.09 0.16 0.88 -0.75 4.13 4.51 1auzA12 VAL 12 HB 0.11 0.16 0.11 -0.04 2.12 2.46 1auzA12 VAL 12 HG13 0.01 -0.09 0.10 -0.04 0.97 0.95 1auzA12 VAL 12 HG23 0.03 -0.09 -0.54 -0.04 0.95 0.30 1auzA12 LEU 13 H 0.01 1.18 0.42 -0.55 8.37 9.43 1auzA12 LEU 13 HA -0.00 0.46 1.12 -0.75 4.35 5.18 1auzA12 LEU 13 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 1auzA12 LEU 13 HG -0.01 -0.05 0.10 -0.04 1.64 1.63 1auzA12 LEU 13 HD13 -0.02 -0.06 0.15 -0.04 0.93 0.96 1auzA12 LEU 13 HD23 -0.01 -0.07 0.29 -0.04 0.89 1.06 1auzA12 LEU 13 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 1auzA12 CYS 14 H -0.00 0.33 0.07 -0.55 8.50 8.35 1auzA12 CYS 14 HA -0.01 0.21 0.56 -0.75 4.58 4.59 1auzA12 CYS 14 HB3 -0.01 0.04 -0.06 -0.04 2.97 2.90 1auzA12 CYS 14 HB2 -0.00 -0.13 -0.04 -0.04 2.97 2.75 1auzA12 ILE 15 H -0.01 0.78 0.29 -0.55 8.25 8.76 1auzA12 ILE 15 HA 0.00 0.45 1.19 -0.75 4.18 5.07 1auzA12 ILE 15 HB -0.00 -0.02 0.13 -0.04 1.89 1.96 1auzA12 ILE 15 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 1auzA12 ILE 15 HG23 0.02 -0.05 -0.04 -0.04 0.93 0.81 1auzA12 ILE 15 HD13 -0.00 0.06 -0.39 -0.04 0.88 0.51 1auzA12 ILE 15 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 1auzA12 ARG 16 H 0.01 0.37 -0.06 -0.55 8.46 8.22 1auzA12 ARG 16 HA 0.01 0.39 0.85 -0.75 4.34 4.85 1auzA12 ARG 16 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 1auzA12 ARG 16 HG3 0.01 0.30 0.03 -0.04 1.67 1.97 1auzA12 ARG 16 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 1auzA12 ARG 16 HB2 0.01 0.01 -0.01 -0.04 1.90 1.86 1auzA12 ARG 16 HG2 0.01 -0.11 -0.08 -0.04 1.67 1.46 1auzA12 ARG 16 HD2 0.00 0.03 -0.15 -0.04 3.22 3.05 1auzA12 LEU 17 H 0.03 0.30 0.15 -0.55 8.37 8.30 1auzA12 LEU 17 HA 0.03 0.11 0.65 -0.75 4.35 4.39 1auzA12 LEU 17 HB3 0.05 -0.08 -0.13 -0.04 1.64 1.44 1auzA12 LEU 17 HG 0.04 -0.03 -0.08 -0.04 1.64 1.54 1auzA12 LEU 17 HD13 0.03 -0.07 -0.02 -0.04 0.93 0.82 1auzA12 LEU 17 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 1auzA12 LEU 17 HB2 0.04 0.07 0.02 -0.04 1.64 1.73 1auzA12 THR 18 H 0.03 0.20 -0.06 -0.55 8.28 7.91 1auzA12 THR 18 HA 0.04 0.05 0.95 -0.75 4.39 4.67 1auzA12 THR 18 HB 0.02 0.07 0.01 -0.04 4.32 4.39 1auzA12 THR 18 HG23 0.02 0.01 -0.25 -0.04 1.22 0.96 1auzA12 GLY 19 H 0.05 0.46 0.13 -0.55 8.43 8.52 1auzA12 GLY 19 HA2 0.04 0.07 0.31 -0.51 4.01 3.91 1auzA12 GLY 19 HA3 0.04 0.02 0.77 -0.51 4.01 4.33 1auzA12 GLU 20 H 0.06 0.33 0.18 -0.55 8.60 8.63 1auzA12 GLU 20 HA 0.13 0.10 1.06 -0.75 4.29 4.83 1auzA12 GLU 20 HB3 0.21 -0.10 -0.00 -0.04 1.99 2.05 1auzA12 GLU 20 HG3 0.09 0.14 -0.10 -0.04 2.34 2.42 1auzA12 GLU 20 HB2 0.08 0.17 0.04 -0.04 2.09 2.34 1auzA12 GLU 20 HG2 0.22 -0.32 0.25 -0.04 2.34 2.44 1auzA12 LEU 21 H 0.17 -0.08 0.18 -0.55 8.37 8.09 1auzA12 LEU 21 HA 0.10 0.28 0.94 -0.75 4.35 4.91 1auzA12 LEU 21 HB3 0.02 0.00 0.18 -0.04 1.64 1.80 1auzA12 LEU 21 HG 0.08 0.08 -0.09 -0.04 1.64 1.68 1auzA12 LEU 21 HD13 0.07 0.02 -0.12 -0.04 0.93 0.85 1auzA12 LEU 21 HD23 0.08 0.01 -0.20 -0.04 0.89 0.75 1auzA12 LEU 21 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 1auzA12 ASP 22 H 0.15 0.20 0.06 -0.55 8.40 8.26 1auzA12 ASP 22 HA 0.24 0.18 0.95 -0.75 4.63 5.25 1auzA12 ASP 22 HB3 0.52 0.10 -0.03 -0.04 2.70 3.26 1auzA12 ASP 22 HB2 0.35 0.05 0.19 -0.04 2.71 3.26 1auzA12 HIS 23 H 0.32 0.24 0.15 -0.55 8.41 8.58 1auzA12 HIS 23 HA 0.01 0.16 0.25 -0.75 4.63 4.30 1auzA12 HIS 23 HB3 0.01 -0.04 0.18 -0.04 3.20 3.31 1auzA12 HIS 23 HD2 0.14 -0.11 0.05 -0.04 6.97 6.99 1auzA12 HIS 23 HE1 -0.35 0.06 -0.04 -0.04 7.75 7.38 1auzA12 HIS 23 HB2 -0.05 0.13 0.15 -0.04 3.26 3.45 1auzA12 HIS 24 H -0.03 -0.16 -0.68 -0.55 8.41 7.00 1auzA12 HIS 24 HA -0.32 0.26 0.70 -0.75 4.63 4.51 1auzA12 HIS 24 HB3 -0.12 0.13 -0.01 -0.04 3.20 3.15 1auzA12 HIS 24 HD2 -0.06 -0.11 -0.01 -0.04 6.97 6.75 1auzA12 HIS 24 HE1 0.00 0.06 -0.01 -0.04 7.75 7.75 1auzA12 HIS 24 HB2 -0.13 -0.13 0.07 -0.04 3.26 3.03 1auzA12 THR 25 H 0.09 -0.18 0.02 -0.55 8.28 7.66 1auzA12 THR 25 HA 0.04 0.21 0.62 -0.75 4.39 4.51 1auzA12 THR 25 HB 0.06 0.13 0.25 -0.04 4.32 4.72 1auzA12 THR 25 HG23 0.09 -0.08 0.02 -0.04 1.22 1.20 1auzA12 ALA 26 H 0.05 1.16 0.08 -0.55 8.40 9.14 1auzA12 ALA 26 HA 0.05 0.04 0.29 -0.75 4.34 3.97 1auzA12 ALA 26 HB3 0.05 0.00 -0.15 -0.04 1.41 1.28 1auzA12 GLU 27 H -0.01 0.21 -0.51 -0.55 8.60 7.75 1auzA12 GLU 27 HA 0.01 0.04 0.34 -0.75 4.29 3.92 1auzA12 GLU 27 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1auzA12 GLU 27 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 1auzA12 GLU 27 HB2 -0.05 0.15 0.11 -0.04 2.09 2.26 1auzA12 GLU 27 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 1auzA12 THR 28 H 0.01 0.24 -0.25 -0.55 8.28 7.74 1auzA12 THR 28 HA 0.01 0.02 0.36 -0.75 4.39 4.03 1auzA12 THR 28 HB 0.03 0.23 0.20 -0.04 4.32 4.74 1auzA12 THR 28 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 1auzA12 LEU 29 H 0.03 0.38 -0.31 -0.55 8.37 7.92 1auzA12 LEU 29 HA 0.02 0.03 0.44 -0.75 4.35 4.09 1auzA12 LEU 29 HB3 0.04 0.09 -0.01 -0.04 1.64 1.72 1auzA12 LEU 29 HG 0.04 0.04 -0.08 -0.04 1.64 1.60 1auzA12 LEU 29 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1auzA12 LEU 29 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1auzA12 LEU 29 HB2 0.04 -0.03 0.07 -0.04 1.64 1.68 1auzA12 LYS 30 H 0.02 0.39 -0.21 -0.55 8.42 8.07 1auzA12 LYS 30 HA 0.02 0.01 0.39 -0.75 4.32 3.99 1auzA12 LYS 30 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1auzA12 LYS 30 HG3 0.02 -0.05 0.01 -0.04 1.46 1.39 1auzA12 LYS 30 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1auzA12 LYS 30 HE3 0.01 0.01 -0.22 -0.04 2.99 2.75 1auzA12 LYS 30 HB2 0.02 -0.07 0.23 -0.04 1.87 2.00 1auzA12 LYS 30 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1auzA12 LYS 30 HD2 0.02 -0.05 0.01 -0.04 1.69 1.62 1auzA12 LYS 30 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1auzA12 GLN 31 H 0.01 0.44 -0.23 -0.55 8.47 8.15 1auzA12 GLN 31 HA 0.01 0.05 0.52 -0.75 4.36 4.19 1auzA12 GLN 31 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1auzA12 GLN 31 HG3 0.01 -0.05 -0.25 -0.04 2.39 2.05 1auzA12 GLN 31 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1auzA12 GLN 31 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1auzA12 GLN 31 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 1auzA12 GLN 31 HG2 0.01 0.20 0.08 -0.04 2.40 2.65 1auzA12 LYS 32 H 0.01 0.29 -0.19 -0.55 8.42 7.98 1auzA12 LYS 32 HA 0.01 0.06 0.46 -0.75 4.32 4.09 1auzA12 LYS 32 HB3 0.02 -0.01 0.18 -0.04 1.79 1.94 1auzA12 LYS 32 HG3 0.01 0.05 -0.18 -0.04 1.46 1.29 1auzA12 LYS 32 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1auzA12 LYS 32 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1auzA12 LYS 32 HB2 0.01 -0.03 0.06 -0.04 1.87 1.88 1auzA12 LYS 32 HG2 0.01 -0.07 -0.02 -0.04 1.46 1.34 1auzA12 LYS 32 HD2 0.01 0.00 0.19 -0.04 1.69 1.85 1auzA12 LYS 32 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1auzA12 VAL 33 H 0.01 0.26 -0.64 -0.55 8.24 7.33 1auzA12 VAL 33 HA 0.01 0.10 0.68 -0.75 4.13 4.17 1auzA12 VAL 33 HB 0.02 0.15 0.18 -0.04 2.12 2.42 1auzA12 VAL 33 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 1auzA12 VAL 33 HG23 0.03 -0.07 -0.18 -0.04 0.95 0.69 1auzA12 THR 34 H 0.01 0.51 0.09 -0.55 8.28 8.34 1auzA12 THR 34 HA 0.01 0.02 0.33 -0.75 4.39 3.99 1auzA12 THR 34 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1auzA12 THR 34 HG23 0.01 -0.03 0.17 -0.04 1.22 1.32 1auzA12 GLN 35 H 0.00 0.18 -0.78 -0.55 8.47 7.33 1auzA12 GLN 35 HA -0.00 0.08 0.35 -0.75 4.36 4.04 1auzA12 GLN 35 HB3 -0.00 -0.03 -0.04 -0.04 2.02 1.91 1auzA12 GLN 35 HG3 0.00 0.14 0.02 -0.04 2.39 2.51 1auzA12 GLN 35 HE21 0.00 -0.06 -0.05 -0.04 6.97 6.83 1auzA12 GLN 35 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.60 1auzA12 GLN 35 HB2 0.00 0.11 -0.03 -0.04 2.15 2.19 1auzA12 GLN 35 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.30 1auzA12 SER 36 H -0.00 0.27 -0.11 -0.55 8.46 8.07 1auzA12 SER 36 HA -0.01 0.02 0.51 -0.75 4.49 4.25 1auzA12 SER 36 HB3 -0.01 -0.00 -0.02 -0.04 3.93 3.86 1auzA12 SER 36 HB2 -0.01 0.03 0.18 -0.04 3.95 4.12 1auzA12 LEU 37 H -0.00 0.62 -0.28 -0.55 8.37 8.16 1auzA12 LEU 37 HA -0.00 -0.01 0.20 -0.75 4.35 3.78 1auzA12 LEU 37 HB3 0.00 0.02 -0.09 -0.04 1.64 1.52 1auzA12 LEU 37 HG 0.01 -0.07 -0.07 -0.04 1.64 1.47 1auzA12 LEU 37 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1auzA12 LEU 37 HD23 0.01 -0.04 -0.27 -0.04 0.89 0.55 1auzA12 LEU 37 HB2 0.00 -0.04 -0.00 -0.04 1.64 1.56 1auzA12 GLU 38 H -0.01 0.26 -0.83 -0.55 8.60 7.48 1auzA12 GLU 38 HA -0.01 0.12 0.50 -0.75 4.29 4.14 1auzA12 GLU 38 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.97 1auzA12 GLU 38 HG3 -0.00 -0.09 -0.57 -0.04 2.34 1.64 1auzA12 GLU 38 HB2 -0.00 -0.03 0.00 -0.04 2.09 2.01 1auzA12 GLU 38 HG2 -0.01 0.19 0.21 -0.04 2.34 2.69 1auzA12 LYS 39 H -0.02 0.27 0.03 -0.55 8.42 8.15 1auzA12 LYS 39 HA -0.01 0.15 0.58 -0.75 4.32 4.29 1auzA12 LYS 39 HB3 -0.02 0.08 0.13 -0.04 1.79 1.94 1auzA12 LYS 39 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 1auzA12 LYS 39 HD3 -0.03 -0.05 -0.35 -0.04 1.68 1.21 1auzA12 LYS 39 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.93 1auzA12 LYS 39 HB2 -0.02 -0.09 0.04 -0.04 1.87 1.76 1auzA12 LYS 39 HG2 -0.03 0.06 0.04 -0.04 1.46 1.48 1auzA12 LYS 39 HD2 -0.04 -0.09 -0.20 -0.04 1.69 1.32 1auzA12 LYS 39 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.84 1auzA12 ASP 40 H -0.02 0.20 -0.18 -0.55 8.40 7.85 1auzA12 ASP 40 HA -0.01 0.06 0.26 -0.75 4.63 4.18 1auzA12 ASP 40 HB3 -0.02 -0.07 0.08 -0.04 2.70 2.65 1auzA12 ASP 40 HB2 -0.02 -0.10 -0.32 -0.04 2.71 2.23 1auzA12 ASP 41 H -0.03 0.06 -0.02 -0.55 8.40 7.87 1auzA12 ASP 41 HA -0.03 0.13 0.47 -0.75 4.63 4.45 1auzA12 ASP 41 HB3 -0.05 -0.00 0.12 -0.04 2.70 2.73 1auzA12 ASP 41 HB2 -0.03 -0.00 0.11 -0.04 2.71 2.75 1auzA12 ILE 42 H -0.07 0.12 0.01 -0.55 8.25 7.77 1auzA12 ILE 42 HA -0.08 0.23 0.78 -0.75 4.18 4.36 1auzA12 ILE 42 HB -0.06 -0.12 0.06 -0.04 1.89 1.73 1auzA12 ILE 42 HG13 -0.03 -0.04 0.03 -0.04 1.21 1.12 1auzA12 ILE 42 HG23 -0.12 0.04 -0.01 -0.04 0.93 0.79 1auzA12 ILE 42 HD13 -0.04 0.10 0.12 -0.04 0.88 1.02 1auzA12 ILE 42 HG12 -0.04 0.00 -0.18 -0.04 1.49 1.23 1auzA12 ARG 43 H -0.10 0.13 -0.05 -0.55 8.46 7.88 1auzA12 ARG 43 HA -0.23 0.02 0.68 -0.75 4.34 4.06 1auzA12 ARG 43 HB3 -0.06 0.10 0.43 -0.04 1.80 2.22 1auzA12 ARG 43 HG3 -0.05 -0.13 -0.00 -0.04 1.67 1.45 1auzA12 ARG 43 HD3 -0.03 -0.31 -0.21 -0.04 3.22 2.63 1auzA12 ARG 43 HB2 -0.07 -0.05 0.15 -0.04 1.90 1.88 1auzA12 ARG 43 HG2 -0.08 -0.07 0.11 -0.04 1.67 1.59 1auzA12 ARG 43 HD2 -0.03 0.03 -0.07 -0.04 3.22 3.12 1auzA12 HIS 44 H -0.03 0.88 0.61 -0.55 8.41 9.32 1auzA12 HIS 44 HA -0.04 0.54 1.05 -0.75 4.63 5.43 1auzA12 HIS 44 HB3 -0.04 0.12 0.12 -0.04 3.20 3.36 1auzA12 HIS 44 HD2 -0.04 0.16 0.27 -0.04 6.97 7.31 1auzA12 HIS 44 HE1 -0.02 -0.08 -0.02 -0.04 7.75 7.59 1auzA12 HIS 44 HB2 -0.03 -0.22 -0.09 -0.04 3.26 2.89 1auzA12 ILE 45 H 0.05 0.42 0.36 -0.55 8.25 8.52 1auzA12 ILE 45 HA -0.01 0.18 0.99 -0.75 4.18 4.58 1auzA12 ILE 45 HB -0.05 -0.08 0.16 -0.04 1.89 1.87 1auzA12 ILE 45 HG13 -0.17 -0.06 0.23 -0.04 1.21 1.16 1auzA12 ILE 45 HG23 -0.05 0.08 0.03 -0.04 0.93 0.95 1auzA12 ILE 45 HD13 -0.08 -0.01 0.03 -0.04 0.88 0.77 1auzA12 ILE 45 HG12 -0.10 -0.02 0.01 -0.04 1.49 1.34 1auzA12 VAL 46 H -0.03 0.24 0.05 -0.55 8.24 7.95 1auzA12 VAL 46 HA -0.06 0.22 0.52 -0.75 4.13 4.06 1auzA12 VAL 46 HB -0.01 -0.04 -0.62 -0.04 2.12 1.40 1auzA12 VAL 46 HG13 -0.02 -0.07 -0.13 -0.04 0.97 0.71 1auzA12 VAL 46 HG23 -0.03 0.15 -0.39 -0.04 0.95 0.63 1auzA12 LEU 47 H -0.07 0.46 0.15 -0.55 8.37 8.36 1auzA12 LEU 47 HA -0.02 0.19 0.78 -0.75 4.35 4.55 1auzA12 LEU 47 HB3 -0.02 -0.10 0.13 -0.04 1.64 1.62 1auzA12 LEU 47 HG 0.02 -0.02 0.08 -0.04 1.64 1.67 1auzA12 LEU 47 HD13 -0.03 0.04 -0.02 -0.04 0.93 0.88 1auzA12 LEU 47 HD23 0.03 0.01 -0.00 -0.04 0.89 0.90 1auzA12 LEU 47 HB2 -0.08 0.17 0.38 -0.04 1.64 2.07 1auzA12 ASN 48 H 0.00 0.34 0.13 -0.55 8.53 8.45 1auzA12 ASN 48 HA -0.02 -0.04 0.30 -0.75 4.76 4.25 1auzA12 ASN 48 HB3 -0.01 0.04 -0.29 -0.04 2.79 2.49 1auzA12 ASN 48 HD21 -0.00 0.05 -0.15 -0.04 7.03 6.88 1auzA12 ASN 48 HD22 0.01 -0.01 -0.16 -0.04 7.74 7.54 1auzA12 ASN 48 HB2 -0.03 0.11 -0.03 -0.04 2.88 2.89 1auzA12 LEU 49 H 0.07 0.29 0.08 -0.55 8.37 8.26 1auzA12 LEU 49 HA 0.05 0.25 0.99 -0.75 4.35 4.89 1auzA12 LEU 49 HB3 0.08 -0.05 -0.08 -0.04 1.64 1.55 1auzA12 LEU 49 HG 0.06 0.12 0.07 -0.04 1.64 1.85 1auzA12 LEU 49 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 1auzA12 LEU 49 HD23 0.07 -0.03 -0.25 -0.04 0.89 0.64 1auzA12 LEU 49 HB2 0.12 0.08 0.14 -0.04 1.64 1.93 1auzA12 GLU 50 H 0.04 0.25 0.13 -0.55 8.60 8.47 1auzA12 GLU 50 HA 0.04 0.19 0.76 -0.75 4.29 4.52 1auzA12 GLU 50 HB3 0.02 0.01 -0.07 -0.04 1.99 1.92 1auzA12 GLU 50 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 1auzA12 GLU 50 HB2 0.02 0.02 0.00 -0.04 2.09 2.10 1auzA12 GLU 50 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 1auzA12 ASP 51 H 0.04 0.12 0.02 -0.55 8.40 8.03 1auzA12 ASP 51 HA 0.04 0.32 0.92 -0.75 4.63 5.16 1auzA12 ASP 51 HB3 0.04 -0.32 0.32 -0.04 2.70 2.69 1auzA12 ASP 51 HB2 0.03 0.08 0.01 -0.04 2.71 2.79 1auzA12 LEU 52 H 0.05 0.31 -0.37 -0.55 8.37 7.82 1auzA12 LEU 52 HA 0.06 -0.02 0.58 -0.75 4.35 4.22 1auzA12 LEU 52 HB3 0.06 0.05 0.06 -0.04 1.64 1.77 1auzA12 LEU 52 HG 0.05 -0.01 -0.15 -0.04 1.64 1.48 1auzA12 LEU 52 HD13 0.03 -0.01 -0.45 -0.04 0.93 0.47 1auzA12 LEU 52 HD23 0.09 0.01 -0.05 -0.04 0.89 0.89 1auzA12 LEU 52 HB2 0.07 0.04 -0.05 -0.04 1.64 1.66 1auzA12 SER 53 H 0.08 0.11 0.16 -0.55 8.46 8.26 1auzA12 SER 53 HA 0.06 0.27 0.94 -0.75 4.49 5.02 1auzA12 SER 53 HB3 0.09 -0.02 0.22 -0.04 3.93 4.19 1auzA12 SER 53 HB2 0.06 0.06 -0.04 -0.04 3.95 3.99 1auzA12 PHE 54 H 0.22 0.04 0.20 -0.55 8.34 8.25 1auzA12 PHE 54 HA 0.01 0.22 0.54 -0.75 4.62 4.64 1auzA12 PHE 54 HB3 0.02 -0.28 0.24 -0.04 3.06 3.00 1auzA12 PHE 54 HD2 0.02 -0.03 -0.07 -0.04 7.28 7.16 1auzA12 PHE 54 HE2 0.03 -0.04 0.02 -0.04 7.38 7.35 1auzA12 PHE 54 HZ 0.02 0.01 0.04 -0.04 7.32 7.35 1auzA12 PHE 54 HB2 0.02 0.09 0.12 -0.04 3.15 3.34 1auzA12 MET 55 H 0.11 -0.25 0.16 -0.55 8.47 7.94 1auzA12 MET 55 HA -0.08 -0.12 0.53 -0.75 4.52 4.09 1auzA12 MET 55 HB3 -0.05 0.19 0.09 -0.04 2.03 2.21 1auzA12 MET 55 HG3 0.02 -0.01 0.04 -0.04 2.56 2.57 1auzA12 MET 55 HE3 0.07 -0.08 -0.06 -0.04 2.10 1.98 1auzA12 MET 55 HB2 0.02 -0.12 -0.13 -0.04 2.15 1.88 1auzA12 MET 55 HG2 0.06 0.06 -0.01 -0.04 2.63 2.70 1auzA12 ASP 56 H -0.58 0.21 0.12 -0.55 8.40 7.60 1auzA12 ASP 56 HA -0.47 0.38 0.85 -0.75 4.63 4.64 1auzA12 ASP 56 HB3 -0.27 -0.34 0.25 -0.04 2.70 2.30 1auzA12 ASP 56 HB2 -1.96 0.03 0.07 -0.04 2.71 0.81 1auzA12 SER 57 H -0.18 0.21 0.19 -0.55 8.46 8.14 1auzA12 SER 57 HA -0.19 0.25 0.85 -0.75 4.49 4.65 1auzA12 SER 57 HB3 -0.16 0.05 0.12 -0.04 3.93 3.91 1auzA12 SER 57 HB2 -0.22 0.08 0.10 -0.04 3.95 3.87 1auzA12 SER 58 H -0.04 0.09 -0.08 -0.55 8.46 7.88 1auzA12 SER 58 HA 0.04 0.19 0.39 -0.75 4.49 4.36 1auzA12 SER 58 HB3 0.19 0.06 0.21 -0.04 3.93 4.35 1auzA12 SER 58 HB2 0.17 -0.17 -0.05 -0.04 3.95 3.85 1auzA12 GLY 59 H 0.01 0.20 -0.53 -0.55 8.43 7.56 1auzA12 GLY 59 HA2 0.04 0.21 0.67 -0.51 4.01 4.42 1auzA12 GLY 59 HA3 0.05 0.06 0.07 -0.51 4.01 3.68 1auzA12 LEU 60 H -0.03 0.28 -0.55 -0.55 8.37 7.52 1auzA12 LEU 60 HA -0.00 0.11 0.32 -0.75 4.35 4.03 1auzA12 LEU 60 HB3 -0.10 0.06 0.05 -0.04 1.64 1.62 1auzA12 LEU 60 HG -0.45 -0.01 -0.00 -0.04 1.64 1.14 1auzA12 LEU 60 HD13 -0.22 0.02 -0.09 -0.04 0.93 0.60 1auzA12 LEU 60 HD23 -0.23 -0.00 0.00 -0.04 0.89 0.62 1auzA12 LEU 60 HB2 -0.14 -0.12 0.28 -0.04 1.64 1.62 1auzA12 GLY 61 H -0.00 0.24 -0.26 -0.55 8.43 7.85 1auzA12 GLY 61 HA2 0.02 0.09 0.45 -0.51 4.01 4.06 1auzA12 GLY 61 HA3 0.01 0.15 0.23 -0.51 4.01 3.90 1auzA12 VAL 62 H 0.04 0.03 -0.37 -0.55 8.24 7.39 1auzA12 VAL 62 HA 0.04 0.10 0.29 -0.75 4.13 3.81 1auzA12 VAL 62 HB 0.04 -0.15 0.08 -0.04 2.12 2.05 1auzA12 VAL 62 HG13 0.06 0.03 -0.18 -0.04 0.97 0.84 1auzA12 VAL 62 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 1auzA12 ILE 63 H 0.08 0.20 -0.72 -0.55 8.25 7.26 1auzA12 ILE 63 HA 0.13 0.19 0.78 -0.75 4.18 4.52 1auzA12 ILE 63 HB 0.15 0.04 0.05 -0.04 1.89 2.10 1auzA12 ILE 63 HG13 0.11 0.03 -0.24 -0.04 1.21 1.06 1auzA12 ILE 63 HG23 0.27 0.00 -0.15 -0.04 0.93 1.01 1auzA12 ILE 63 HD13 0.13 -0.04 -0.17 -0.04 0.88 0.77 1auzA12 ILE 63 HG12 0.15 0.02 -0.07 -0.04 1.49 1.56 1auzA12 LEU 64 H 0.09 0.60 0.20 -0.55 8.37 8.71 1auzA12 LEU 64 HA 0.10 0.15 0.49 -0.75 4.35 4.35 1auzA12 LEU 64 HB3 0.04 -0.03 0.05 -0.04 1.64 1.66 1auzA12 LEU 64 HG 0.00 0.08 -0.02 -0.04 1.64 1.66 1auzA12 LEU 64 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1auzA12 LEU 64 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 1auzA12 LEU 64 HB2 0.05 0.18 0.12 -0.04 1.64 1.94 1auzA12 GLY 65 H 0.06 0.91 0.14 -0.55 8.43 9.00 1auzA12 GLY 65 HA2 0.05 0.05 0.38 -0.51 4.01 3.98 1auzA12 GLY 65 HA3 0.05 0.04 0.27 -0.51 4.01 3.86 1auzA12 ARG 66 H 0.11 0.05 -1.11 -0.55 8.46 6.96 1auzA12 ARG 66 HA 0.05 0.16 0.79 -0.75 4.34 4.60 1auzA12 ARG 66 HB3 0.06 -0.02 -0.08 -0.04 1.80 1.73 1auzA12 ARG 66 HG3 0.03 -0.05 -0.02 -0.04 1.67 1.59 1auzA12 ARG 66 HD3 0.05 0.10 -0.12 -0.04 3.22 3.20 1auzA12 ARG 66 HB2 0.09 0.18 0.08 -0.04 1.90 2.20 1auzA12 ARG 66 HG2 0.04 0.01 0.00 -0.04 1.67 1.68 1auzA12 ARG 66 HD2 0.04 0.02 -0.32 -0.04 3.22 2.91 1auzA12 TYR 67 H 0.24 0.77 0.08 -0.55 8.29 8.82 1auzA12 TYR 67 HA 0.03 -0.01 0.31 -0.75 4.56 4.14 1auzA12 TYR 67 HB3 0.05 0.02 0.09 -0.04 2.98 3.10 1auzA12 TYR 67 HD2 0.05 -0.11 -0.04 -0.04 7.15 7.01 1auzA12 TYR 67 HE2 0.01 0.01 -0.16 -0.04 6.85 6.67 1auzA12 TYR 67 HB2 0.06 0.12 0.32 -0.04 3.06 3.52 1auzA12 LYS 68 H 0.15 0.19 -0.59 -0.55 8.42 7.62 1auzA12 LYS 68 HA 0.10 0.13 0.56 -0.75 4.32 4.36 1auzA12 LYS 68 HB3 0.07 -0.01 0.03 -0.04 1.79 1.84 1auzA12 LYS 68 HG3 0.08 -0.03 -0.01 -0.04 1.46 1.46 1auzA12 LYS 68 HD3 0.13 0.03 -0.04 -0.04 1.68 1.76 1auzA12 LYS 68 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 1auzA12 LYS 68 HB2 0.07 0.04 -0.05 -0.04 1.87 1.88 1auzA12 LYS 68 HG2 0.15 0.05 -0.00 -0.04 1.46 1.62 1auzA12 LYS 68 HD2 0.11 0.02 -0.02 -0.04 1.69 1.76 1auzA12 LYS 68 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 1auzA12 GLN 69 H 0.06 0.09 -0.24 -0.55 8.47 7.82 1auzA12 GLN 69 HA 0.02 0.09 0.59 -0.75 4.36 4.31 1auzA12 GLN 69 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.99 1auzA12 GLN 69 HG3 0.02 -0.03 0.03 -0.04 2.39 2.37 1auzA12 GLN 69 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 1auzA12 GLN 69 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1auzA12 GLN 69 HB2 0.03 0.13 0.29 -0.04 2.15 2.57 1auzA12 GLN 69 HG2 0.01 0.03 0.06 -0.04 2.40 2.46 1auzA12 ILE 70 H 0.01 1.42 0.12 -0.55 8.25 9.25 1auzA12 ILE 70 HA -0.02 0.11 0.19 -0.75 4.18 3.71 1auzA12 ILE 70 HB -0.01 -0.09 -0.09 -0.04 1.89 1.66 1auzA12 ILE 70 HG13 -0.06 0.05 -0.17 -0.04 1.21 0.99 1auzA12 ILE 70 HG23 -0.09 -0.04 -0.40 -0.04 0.93 0.36 1auzA12 ILE 70 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 1auzA12 ILE 70 HG12 -0.06 -0.08 -0.09 -0.04 1.49 1.22 1auzA12 LYS 71 H -0.03 0.19 -0.82 -0.55 8.42 7.20 1auzA12 LYS 71 HA -0.06 0.02 0.13 -0.75 4.32 3.65 1auzA12 LYS 71 HB3 -0.00 -0.04 -0.11 -0.04 1.79 1.60 1auzA12 LYS 71 HG3 -0.26 -0.02 -0.07 -0.04 1.46 1.06 1auzA12 LYS 71 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.65 1auzA12 LYS 71 HE3 0.16 0.03 0.01 -0.04 2.99 3.14 1auzA12 LYS 71 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 1auzA12 LYS 71 HG2 -0.11 -0.15 -0.19 -0.04 1.46 0.98 1auzA12 LYS 71 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1auzA12 LYS 71 HE2 -0.03 -0.14 0.05 -0.04 2.99 2.82 1auzA12 GLN 72 H 0.00 0.33 -0.28 -0.55 8.47 7.98 1auzA12 GLN 72 HA 0.00 -0.01 0.37 -0.75 4.36 3.96 1auzA12 GLN 72 HB3 0.01 0.16 0.24 -0.04 2.02 2.38 1auzA12 GLN 72 HG3 -0.00 0.01 -0.26 -0.04 2.39 2.10 1auzA12 GLN 72 HE21 -0.00 0.05 -0.00 -0.04 6.97 6.98 1auzA12 GLN 72 HE22 0.00 -0.07 0.02 -0.04 7.69 7.60 1auzA12 GLN 72 HB2 0.01 -0.07 0.16 -0.04 2.15 2.20 1auzA12 GLN 72 HG2 0.00 0.07 -0.07 -0.04 2.40 2.36 1auzA12 ILE 73 H -0.01 0.29 -0.56 -0.55 8.25 7.41 1auzA12 ILE 73 HA -0.02 0.14 0.89 -0.75 4.18 4.43 1auzA12 ILE 73 HB -0.02 0.12 0.09 -0.04 1.89 2.04 1auzA12 ILE 73 HG13 -0.01 -0.10 -0.44 -0.04 1.21 0.62 1auzA12 ILE 73 HG23 -0.02 -0.06 0.13 -0.04 0.93 0.94 1auzA12 ILE 73 HD13 -0.00 -0.11 0.07 -0.04 0.88 0.80 1auzA12 ILE 73 HG12 -0.01 0.08 0.13 -0.04 1.49 1.65 1auzA12 GLY 74 H -0.02 0.25 -0.34 -0.55 8.43 7.77 1auzA12 GLY 74 HA2 -0.03 0.05 0.63 -0.51 4.01 4.15 1auzA12 GLY 74 HA3 -0.03 0.16 0.30 -0.51 4.01 3.93 1auzA12 GLY 75 H -0.00 0.15 0.04 -0.55 8.43 8.06 1auzA12 GLY 75 HA2 0.04 -0.03 0.43 -0.51 4.01 3.95 1auzA12 GLY 75 HA3 0.16 0.09 0.44 -0.51 4.01 4.20 1auzA12 GLU 76 H 0.12 1.01 0.36 -0.55 8.60 9.55 1auzA12 GLU 76 HA -0.04 0.10 0.74 -0.75 4.29 4.34 1auzA12 GLU 76 HB3 -0.06 -0.04 0.04 -0.04 1.99 1.89 1auzA12 GLU 76 HG3 -0.12 0.06 -0.05 -0.04 2.34 2.20 1auzA12 GLU 76 HB2 -0.10 -0.02 0.03 -0.04 2.09 1.96 1auzA12 GLU 76 HG2 0.02 -0.13 -0.54 -0.04 2.34 1.65 1auzA12 MET 77 H -0.16 0.19 0.08 -0.55 8.47 8.03 1auzA12 MET 77 HA -0.27 0.15 0.99 -0.75 4.52 4.64 1auzA12 MET 77 HB3 -2.07 0.03 -0.06 -0.04 2.03 -0.11 1auzA12 MET 77 HG3 -0.59 0.10 -0.01 -0.04 2.56 2.01 1auzA12 MET 77 HE3 -0.11 0.01 -0.02 -0.04 2.10 1.94 1auzA12 MET 77 HB2 -0.73 0.03 0.05 -0.04 2.15 1.45 1auzA12 MET 77 HG2 -0.35 0.06 -0.15 -0.04 2.63 2.15 1auzA12 VAL 78 H -0.15 0.20 0.12 -0.55 8.24 7.86 1auzA12 VAL 78 HA -0.06 0.35 0.91 -0.75 4.13 4.57 1auzA12 VAL 78 HB -0.10 0.17 0.06 -0.04 2.12 2.20 1auzA12 VAL 78 HG13 -0.11 -0.04 -0.34 -0.04 0.97 0.44 1auzA12 VAL 78 HG23 -0.09 0.07 -0.32 -0.04 0.95 0.58 1auzA12 VAL 79 H -0.25 0.37 0.20 -0.55 8.24 8.01 1auzA12 VAL 79 HA -0.25 0.05 0.68 -0.75 4.13 3.84 1auzA12 VAL 79 HB -0.08 0.10 -0.18 -0.04 2.12 1.92 1auzA12 VAL 79 HG13 -0.37 0.05 -0.07 -0.04 0.97 0.53 1auzA12 VAL 79 HG23 -0.28 -0.02 -0.12 -0.04 0.95 0.49 1auzA12 CYS 80 H -0.29 0.30 -0.08 -0.55 8.50 7.87 1auzA12 CYS 80 HA -0.42 0.08 0.82 -0.75 4.58 4.30 1auzA12 CYS 80 HB3 -0.14 0.09 -0.20 -0.04 2.97 2.68 1auzA12 CYS 80 HB2 -0.06 -0.32 0.12 -0.04 2.97 2.68 1auzA12 ALA 81 H 0.08 -0.13 0.18 -0.55 8.40 7.98 1auzA12 ALA 81 HA 0.11 0.05 0.41 -0.75 4.34 4.15 1auzA12 ALA 81 HB3 0.10 0.02 0.07 -0.04 1.41 1.57 1auzA12 ILE 82 H 0.29 -0.17 0.06 -0.55 8.25 7.88 1auzA12 ILE 82 HA -0.05 0.12 0.37 -0.75 4.18 3.86 1auzA12 ILE 82 HB 0.33 0.20 0.18 -0.04 1.89 2.56 1auzA12 ILE 82 HG13 -0.04 -0.04 0.12 -0.04 1.21 1.21 1auzA12 ILE 82 HG23 0.08 -0.05 -0.02 -0.04 0.93 0.89 1auzA12 ILE 82 HD13 -0.83 -0.03 0.00 -0.04 0.88 -0.02 1auzA12 ILE 82 HG12 -0.06 0.10 0.06 -0.04 1.49 1.55 1auzA12 SER 83 H -0.05 0.17 0.21 -0.55 8.46 8.25 1auzA12 SER 83 HA 0.02 0.22 0.54 -0.75 4.49 4.51 1auzA12 SER 83 HB3 0.02 0.15 0.09 -0.04 3.93 4.16 1auzA12 SER 83 HB2 0.01 -0.24 -0.14 -0.04 3.95 3.54 1auzA12 PRO 84 HA 0.01 0.11 0.56 -0.51 4.44 4.61 1auzA12 PRO 84 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1auzA12 PRO 84 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1auzA12 PRO 84 HD3 0.02 0.18 0.20 -0.04 3.65 4.01 1auzA12 PRO 84 HB2 0.01 0.07 0.05 -0.04 2.28 2.37 1auzA12 PRO 84 HG2 0.01 0.09 0.06 -0.04 2.03 2.15 1auzA12 PRO 84 HD2 0.01 0.16 0.20 -0.04 3.68 4.01 1auzA12 ALA 85 H -0.00 0.15 -0.33 -0.55 8.40 7.67 1auzA12 ALA 85 HA -0.03 0.19 0.87 -0.75 4.34 4.63 1auzA12 ALA 85 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1auzA12 VAL 86 H -0.03 -0.05 -0.20 -0.55 8.24 7.42 1auzA12 VAL 86 HA -0.08 0.27 0.61 -0.75 4.13 4.17 1auzA12 VAL 86 HB -0.02 -0.14 -0.21 -0.04 2.12 1.72 1auzA12 VAL 86 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.77 1auzA12 VAL 86 HG23 -0.03 0.10 0.02 -0.04 0.95 1.00 1auzA12 LYS 87 H -0.01 0.43 0.20 -0.55 8.42 8.48 1auzA12 LYS 87 HA 0.15 0.13 0.61 -0.75 4.32 4.46 1auzA12 LYS 87 HB3 -0.00 -0.02 0.23 -0.04 1.79 1.95 1auzA12 LYS 87 HG3 0.06 -0.02 -0.20 -0.04 1.46 1.26 1auzA12 LYS 87 HD3 0.14 0.04 -0.01 -0.04 1.68 1.80 1auzA12 LYS 87 HE3 0.11 0.01 -0.04 -0.04 2.99 3.03 1auzA12 LYS 87 HB2 0.27 0.04 0.15 -0.04 1.87 2.28 1auzA12 LYS 87 HG2 0.05 0.06 0.01 -0.04 1.46 1.54 1auzA12 LYS 87 HD2 0.35 -0.10 0.01 -0.04 1.69 1.91 1auzA12 LYS 87 HE2 0.06 0.01 -0.11 -0.04 2.99 2.92 1auzA12 ARG 88 H -0.05 0.02 -0.43 -0.55 8.46 7.46 1auzA12 ARG 88 HA -0.03 0.19 0.57 -0.75 4.34 4.32 1auzA12 ARG 88 HB3 -0.03 0.12 0.06 -0.04 1.80 1.91 1auzA12 ARG 88 HG3 -0.04 -0.19 -0.09 -0.04 1.67 1.31 1auzA12 ARG 88 HD3 -0.14 0.08 -0.36 -0.04 3.22 2.76 1auzA12 ARG 88 HB2 -0.07 0.05 -0.03 -0.04 1.90 1.81 1auzA12 ARG 88 HG2 -0.05 0.15 0.01 -0.04 1.67 1.75 1auzA12 ARG 88 HD2 -0.11 -0.19 -0.34 -0.04 3.22 2.55 1auzA12 LEU 89 H -0.23 0.29 -0.39 -0.55 8.37 7.50 1auzA12 LEU 89 HA -0.30 0.14 0.49 -0.75 4.35 3.93 1auzA12 LEU 89 HB3 -0.77 -0.02 -0.06 -0.04 1.64 0.75 1auzA12 LEU 89 HG -0.25 -0.01 -0.07 -0.04 1.64 1.27 1auzA12 LEU 89 HD13 -0.30 0.01 -0.21 -0.04 0.93 0.39 1auzA12 LEU 89 HD23 -0.24 -0.03 -0.01 -0.04 0.89 0.57 1auzA12 LEU 89 HB2 -0.67 0.26 0.10 -0.04 1.64 1.29 1auzA12 PHE 90 H -0.51 0.20 -0.19 -0.55 8.34 7.29 1auzA12 PHE 90 HA -0.43 0.11 0.57 -0.75 4.62 4.11 1auzA12 PHE 90 HB3 -1.29 -0.08 0.03 -0.04 3.06 1.68 1auzA12 PHE 90 HD2 -0.47 -0.03 -0.00 -0.04 7.28 6.73 1auzA12 PHE 90 HE2 -0.13 0.07 -0.07 -0.04 7.38 7.21 1auzA12 PHE 90 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 1auzA12 PHE 90 HB2 -4.17 0.12 -0.03 -0.04 3.15 -0.97 1auzA12 ASP 91 H -0.26 0.12 -0.43 -0.55 8.40 7.29 1auzA12 ASP 91 HA 0.17 0.08 0.46 -0.75 4.63 4.59 1auzA12 ASP 91 HB3 0.02 0.05 -0.06 -0.04 2.70 2.67 1auzA12 ASP 91 HB2 0.02 0.11 0.33 -0.04 2.71 3.13 1auzA12 MET 92 H -0.12 0.22 -0.37 -0.55 8.47 7.65 1auzA12 MET 92 HA -0.03 0.16 0.57 -0.75 4.52 4.47 1auzA12 MET 92 HB3 -0.11 0.01 0.11 -0.04 2.03 2.00 1auzA12 MET 92 HG3 -0.05 -0.02 0.01 -0.04 2.56 2.46 1auzA12 MET 92 HE3 -0.04 -0.00 -0.03 -0.04 2.10 1.99 1auzA12 MET 92 HB2 -0.07 0.04 0.10 -0.04 2.15 2.19 1auzA12 MET 92 HG2 -0.04 0.03 0.02 -0.04 2.63 2.59 1auzA12 SER 93 H -0.14 0.22 -0.18 -0.55 8.46 7.82 1auzA12 SER 93 HA -0.06 0.12 0.41 -0.75 4.49 4.21 1auzA12 SER 93 HB3 -0.09 -0.24 0.03 -0.04 3.93 3.59 1auzA12 SER 93 HB2 -0.18 0.27 0.20 -0.04 3.95 4.20 1auzA12 GLY 94 H -0.02 0.28 -0.50 -0.55 8.43 7.65 1auzA12 GLY 94 HA2 0.07 0.08 0.28 -0.51 4.01 3.92 1auzA12 GLY 94 HA3 0.03 0.18 0.40 -0.51 4.01 4.10 1auzA12 LEU 95 H 0.01 0.04 -0.63 -0.55 8.37 7.24 1auzA12 LEU 95 HA 0.04 0.23 0.65 -0.75 4.35 4.52 1auzA12 LEU 95 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 1auzA12 LEU 95 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 1auzA12 LEU 95 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1auzA12 LEU 95 HD23 0.00 0.02 -0.02 -0.04 0.89 0.84 1auzA12 LEU 95 HB2 -0.00 0.13 -0.05 -0.04 1.64 1.68 1auzA12 PHE 96 H 0.20 0.25 -0.47 -0.55 8.34 7.77 1auzA12 PHE 96 HA 0.10 0.01 0.28 -0.75 4.62 4.26 1auzA12 PHE 96 HB3 0.01 0.08 -0.14 -0.04 3.06 2.96 1auzA12 PHE 96 HD2 -0.08 0.04 -0.11 -0.04 7.28 7.09 1auzA12 PHE 96 HE2 -0.45 0.08 -0.02 -0.04 7.38 6.95 1auzA12 PHE 96 HZ -0.33 -0.06 0.04 -0.04 7.32 6.93 1auzA12 PHE 96 HB2 0.06 0.19 -0.03 -0.04 3.15 3.33 1auzA12 LYS 97 H 0.12 0.23 -0.50 -0.55 8.42 7.71 1auzA12 LYS 97 HA 0.02 0.06 0.42 -0.75 4.32 4.06 1auzA12 LYS 97 HB3 0.02 0.05 0.08 -0.04 1.79 1.91 1auzA12 LYS 97 HG3 0.03 0.06 0.03 -0.04 1.46 1.53 1auzA12 LYS 97 HD3 0.00 -0.08 -0.09 -0.04 1.68 1.47 1auzA12 LYS 97 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 1auzA12 LYS 97 HB2 0.03 0.06 -0.01 -0.04 1.87 1.91 1auzA12 LYS 97 HG2 0.07 -0.01 0.01 -0.04 1.46 1.49 1auzA12 LYS 97 HD2 -0.00 0.03 0.02 -0.04 1.69 1.71 1auzA12 LYS 97 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1auzA12 ILE 98 H 0.00 0.87 -0.32 -0.55 8.25 8.26 1auzA12 ILE 98 HA -0.09 0.15 0.58 -0.75 4.18 4.07 1auzA12 ILE 98 HB -0.02 -0.03 0.14 -0.04 1.89 1.94 1auzA12 ILE 98 HG13 0.01 -0.03 0.00 -0.04 1.21 1.15 1auzA12 ILE 98 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.65 1auzA12 ILE 98 HD13 0.03 -0.01 0.01 -0.04 0.88 0.86 1auzA12 ILE 98 HG12 0.02 0.06 0.06 -0.04 1.49 1.59 1auzA12 ILE 99 H -0.15 0.33 -0.39 -0.55 8.25 7.49 1auzA12 ILE 99 HA -1.73 0.21 0.79 -0.75 4.18 2.69 1auzA12 ILE 99 HB 0.05 -0.09 -0.03 -0.04 1.89 1.77 1auzA12 ILE 99 HG13 -0.17 0.15 -0.13 -0.04 1.21 1.03 1auzA12 ILE 99 HG23 -0.16 -0.03 -0.23 -0.04 0.93 0.47 1auzA12 ILE 99 HD13 0.18 -0.02 -0.22 -0.04 0.88 0.78 1auzA12 ILE 99 HG12 0.27 -0.08 -0.12 -0.04 1.49 1.52 1auzA12 ARG 100 H -0.08 0.14 -0.03 -0.55 8.46 7.94 1auzA12 ARG 100 HA -0.02 -0.08 0.38 -0.75 4.34 3.87 1auzA12 ARG 100 HB3 0.16 0.09 0.17 -0.04 1.80 2.17 1auzA12 ARG 100 HG3 0.06 0.03 0.02 -0.04 1.67 1.74 1auzA12 ARG 100 HD3 -0.04 0.02 -0.09 -0.04 3.22 3.07 1auzA12 ARG 100 HB2 0.24 0.06 -0.14 -0.04 1.90 2.02 1auzA12 ARG 100 HG2 0.02 -0.05 0.08 -0.04 1.67 1.67 1auzA12 ARG 100 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 1auzA12 PHE 101 H -0.15 0.03 0.01 -0.55 8.34 7.68 1auzA12 PHE 101 HA -0.09 0.37 0.97 -0.75 4.62 5.12 1auzA12 PHE 101 HB3 -0.44 -0.03 -0.07 -0.04 3.06 2.47 1auzA12 PHE 101 HD2 -0.19 0.13 -0.05 -0.04 7.28 7.13 1auzA12 PHE 101 HE2 -0.02 -0.14 -0.40 -0.04 7.38 6.77 1auzA12 PHE 101 HZ 0.02 0.21 -0.44 -0.04 7.32 7.08 1auzA12 PHE 101 HB2 -0.20 -0.05 -0.12 -0.04 3.15 2.74 1auzA12 GLU 102 H 0.05 0.20 0.15 -0.55 8.60 8.46 1auzA12 GLU 102 HA -0.01 0.25 0.72 -0.75 4.29 4.50 1auzA12 GLU 102 HB3 -0.04 -0.34 0.07 -0.04 1.99 1.64 1auzA12 GLU 102 HG3 -0.05 0.08 -0.05 -0.04 2.34 2.29 1auzA12 GLU 102 HB2 -0.09 0.15 -0.20 -0.04 2.09 1.92 1auzA12 GLU 102 HG2 -0.04 0.16 0.10 -0.04 2.34 2.52 1auzA12 GLN 103 H 0.01 0.14 -0.01 -0.55 8.47 8.06 1auzA12 GLN 103 HA 0.11 0.05 0.80 -0.75 4.36 4.57 1auzA12 GLN 103 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1auzA12 GLN 103 HG3 0.02 -0.14 -0.60 -0.04 2.39 1.63 1auzA12 GLN 103 HE21 -0.02 0.01 -0.10 -0.04 6.97 6.82 1auzA12 GLN 103 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 1auzA12 GLN 103 HB2 0.02 0.01 0.20 -0.04 2.15 2.34 1auzA12 GLN 103 HG2 0.04 0.18 -0.26 -0.04 2.40 2.32 1auzA12 SER 104 H 0.05 -0.01 0.13 -0.55 8.46 8.08 1auzA12 SER 104 HA 0.01 0.04 0.45 -0.75 4.49 4.24 1auzA12 SER 104 HB3 0.02 0.10 -0.10 -0.04 3.93 3.91 1auzA12 SER 104 HB2 0.03 0.05 0.06 -0.04 3.95 4.05 1auzA12 GLU 105 H 0.00 0.99 0.89 -0.55 8.60 9.94 1auzA12 GLU 105 HA -0.01 0.07 0.40 -0.75 4.29 4.00 1auzA12 GLU 105 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.03 1auzA12 GLU 105 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.38 1auzA12 GLU 105 HB2 -0.00 0.05 0.22 -0.04 2.09 2.32 1auzA12 GLU 105 HG2 -0.02 -0.01 -0.11 -0.04 2.34 2.17 1auzA12 GLN 106 H -0.02 -0.13 -1.11 -0.55 8.47 6.66 1auzA12 GLN 106 HA -0.04 0.10 0.39 -0.75 4.36 4.05 1auzA12 GLN 106 HB3 -0.07 -0.13 -0.14 -0.04 2.02 1.64 1auzA12 GLN 106 HG3 -0.07 -0.22 0.02 -0.04 2.39 2.07 1auzA12 GLN 106 HE21 -0.26 -0.12 -0.52 -0.04 6.97 6.03 1auzA12 GLN 106 HE22 -0.24 0.18 -0.00 -0.04 7.69 7.58 1auzA12 GLN 106 HB2 -0.06 0.07 -0.03 -0.04 2.15 2.09 1auzA12 GLN 106 HG2 -0.11 0.04 -0.34 -0.04 2.40 1.95 1auzA12 GLN 107 H -0.03 1.28 -0.25 -0.55 8.47 8.92 1auzA12 GLN 107 HA -0.04 -0.03 0.26 -0.75 4.36 3.80 1auzA12 GLN 107 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.95 1auzA12 GLN 107 HG3 -0.02 0.05 -0.27 -0.04 2.39 2.11 1auzA12 GLN 107 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 1auzA12 GLN 107 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1auzA12 GLN 107 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 1auzA12 GLN 107 HG2 -0.01 -0.00 -0.07 -0.04 2.40 2.28 1auzA12 ALA 108 H -0.03 0.13 -0.75 -0.55 8.40 7.20 1auzA12 ALA 108 HA -0.03 0.18 0.69 -0.75 4.34 4.42 1auzA12 ALA 108 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1auzA12 LEU 109 H -0.04 0.01 0.09 -0.55 8.37 7.88 1auzA12 LEU 109 HA -0.06 -0.00 0.43 -0.75 4.35 3.97 1auzA12 LEU 109 HB3 -0.06 0.05 -0.07 -0.04 1.64 1.52 1auzA12 LEU 109 HG -0.04 -0.01 -0.00 -0.04 1.64 1.55 1auzA12 LEU 109 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.80 1auzA12 LEU 109 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1auzA12 LEU 109 HB2 -0.05 -0.10 0.17 -0.04 1.64 1.61 1auzA12 LEU 110 H -0.06 0.94 -0.36 -0.55 8.37 8.34 1auzA12 LEU 110 HA -0.09 -0.03 0.19 -0.75 4.35 3.67 1auzA12 LEU 110 HB3 -0.05 0.13 -0.15 -0.04 1.64 1.53 1auzA12 LEU 110 HG -0.08 -0.09 -0.13 -0.04 1.64 1.30 1auzA12 LEU 110 HD13 -0.15 -0.08 -0.28 -0.04 0.93 0.38 1auzA12 LEU 110 HD23 -0.05 -0.06 -0.26 -0.04 0.89 0.48 1auzA12 LEU 110 HB2 -0.07 -0.07 -0.25 -0.04 1.64 1.21 1auzA12 THR 111 H -0.05 0.34 -0.45 -0.55 8.28 7.57 1auzA12 THR 111 HA -0.04 0.04 0.28 -0.75 4.39 3.92 1auzA12 THR 111 HB -0.04 0.23 0.12 -0.04 4.32 4.58 1auzA12 THR 111 HG23 -0.05 0.00 -0.12 -0.04 1.22 1.01 1auzA12 LEU 112 H -0.09 0.44 -1.09 -0.55 8.37 7.08 1auzA12 LEU 112 HA -0.13 0.02 0.18 -0.75 4.35 3.66 1auzA12 LEU 112 HB3 -0.26 0.22 -0.12 -0.04 1.64 1.43 1auzA12 LEU 112 HG -0.32 -0.35 -0.18 -0.04 1.64 0.75 1auzA12 LEU 112 HD13 -0.62 -0.02 0.05 -0.04 0.93 0.29 1auzA12 LEU 112 HD23 -0.65 -0.08 0.05 -0.04 0.89 0.16 1auzA12 LEU 112 HB2 -0.29 -0.06 0.16 -0.04 1.64 1.41 1auzA12 GLY 113 H -0.09 0.19 -0.00 -0.55 8.43 7.99 1auzA12 GLY 113 HA2 -0.06 -0.08 0.19 -0.51 4.01 3.54 1auzA12 GLY 113 HA3 -0.07 0.02 0.31 -0.51 4.01 3.76 1auzA12 VAL 114 H -0.13 0.12 -1.19 -0.55 8.24 6.50 1auzA12 VAL 114 HA -0.06 0.01 0.54 -0.75 4.13 3.86 1auzA12 VAL 114 HB -0.18 0.20 -0.05 -0.04 2.12 2.05 1auzA12 VAL 114 HG13 -0.06 -0.03 -0.02 -0.04 0.97 0.83 1auzA12 VAL 114 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 1auzA12 ALA 115 H -0.04 0.05 -0.29 -0.55 8.40 7.58 1auzA12 ALA 115 HA -0.01 -0.01 0.29 -0.75 4.34 3.85 1auzA12 ALA 115 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.31 1auzA12 SER 116 H -0.01 0.18 -0.01 -0.55 8.46 8.07 1auzA12 SER 116 HA -0.01 0.05 0.17 -0.75 4.49 3.95 1auzA12 SER 116 HB3 -0.01 0.19 -0.23 -0.04 3.93 3.83 1auzA12 SER 116 HB2 -0.01 -0.01 -0.07 -0.04 3.95 3.82