============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 7 0.900 127.971 -9.354 7.545 -99.200 -91.000 PHE 10 1.000 133.028 -8.862 1.013 -99.200 -91.000 PHE 39 1.000 133.023 4.728 -5.339 -99.200 -91.000 TYR 43 0.840 138.823 -2.944 -6.649 -99.200 -91.000 PHE 49 1.000 134.409 0.982 6.964 -99.200 -91.000 PHE 59 1.000 129.840 3.471 4.702 -99.200 -91.000 TRP 62 1.040 130.733 8.591 0.021 -99.200 -91.000 TRP6 62 1.020 130.519 6.266 -0.529 -99.200 -91.000 PHE 78 1.000 130.481 0.704 11.010 -99.200 -91.000 TRP 84 1.040 136.815 -8.498 3.439 -99.200 -91.000 TRP6 84 1.020 138.768 -7.177 3.014 -99.200 -91.000 PHE 88 1.000 139.596 -11.426 3.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qckA12 MET 1 HA -0.01 0.01 0.14 -0.75 4.52 3.90 1qckA12 MET 1 HB2 -0.04 -0.05 0.09 -0.04 2.15 2.11 1qckA12 MET 1 HB3 -0.03 -0.11 0.16 -0.04 2.03 2.01 1qckA12 MET 1 HG2 -0.01 0.02 0.04 -0.04 2.63 2.64 1qckA12 MET 1 HG3 -0.01 0.04 0.04 -0.04 2.56 2.58 1qckA12 MET 1 HE3 -0.01 0.01 0.00 -0.04 2.10 2.07 1qckA12 THR 2 H -0.03 0.11 0.08 -0.55 8.28 7.90 1qckA12 THR 2 HA -0.01 0.17 0.61 -0.75 4.39 4.41 1qckA12 THR 2 HB -0.01 -0.03 0.12 -0.04 4.32 4.37 1qckA12 THR 2 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1qckA12 THR 3 H -0.04 0.08 -0.33 -0.55 8.28 7.44 1qckA12 THR 3 HA -0.01 0.05 0.73 -0.75 4.39 4.40 1qckA12 THR 3 HB -0.09 0.00 -0.01 -0.04 4.32 4.19 1qckA12 THR 3 HG23 -0.22 -0.01 -0.06 -0.04 1.22 0.88 1qckA12 SER 4 H 0.04 0.06 0.16 -0.55 8.46 8.16 1qckA12 SER 4 HA 0.03 0.23 0.50 -0.75 4.49 4.50 1qckA12 SER 4 HB2 0.04 -0.09 0.11 -0.04 3.95 3.96 1qckA12 SER 4 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 1qckA12 GLN 5 H 0.04 0.22 0.16 -0.55 8.47 8.34 1qckA12 GLN 5 HA 0.07 0.11 0.34 -0.75 4.36 4.13 1qckA12 GLN 5 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 1qckA12 GLN 5 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 1qckA12 GLN 5 HG2 0.04 0.05 0.06 -0.04 2.40 2.51 1qckA12 GLN 5 HG3 0.03 -0.01 0.11 -0.04 2.39 2.48 1qckA12 GLN 5 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 1qckA12 GLN 5 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1qckA12 LYS 6 H 0.07 -0.00 -0.58 -0.55 8.42 7.35 1qckA12 LYS 6 HA 0.10 0.10 0.36 -0.75 4.32 4.13 1qckA12 LYS 6 HB2 0.05 -0.09 0.02 -0.04 1.87 1.81 1qckA12 LYS 6 HB3 0.05 0.14 0.00 -0.04 1.79 1.95 1qckA12 LYS 6 HG2 0.06 0.06 0.01 -0.04 1.46 1.54 1qckA12 LYS 6 HG3 0.04 -0.11 0.01 -0.04 1.46 1.36 1qckA12 LYS 6 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.60 1qckA12 LYS 6 HD3 0.02 0.17 0.01 -0.04 1.68 1.84 1qckA12 LYS 6 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.92 1qckA12 LYS 6 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1qckA12 HIS 7 H 0.16 0.36 -0.23 -0.55 8.41 8.15 1qckA12 HIS 7 HA 0.07 0.04 0.41 -0.75 4.63 4.39 1qckA12 HIS 7 HB2 0.02 -0.11 0.10 -0.04 3.26 3.23 1qckA12 HIS 7 HB3 0.04 0.09 0.04 -0.04 3.20 3.33 1qckA12 HIS 7 HD2 0.07 0.04 -0.46 -0.04 6.97 6.57 1qckA12 HIS 7 HE1 0.02 -0.04 -0.55 -0.04 7.75 7.14 1qckA12 ARG 8 H 0.22 0.19 -0.20 -0.55 8.46 8.11 1qckA12 ARG 8 HA 0.22 0.09 0.38 -0.75 4.34 4.27 1qckA12 ARG 8 HB2 0.11 0.03 0.06 -0.04 1.90 2.06 1qckA12 ARG 8 HB3 0.10 0.03 -0.02 -0.04 1.80 1.87 1qckA12 ARG 8 HG2 0.16 -0.07 -0.04 -0.04 1.67 1.67 1qckA12 ARG 8 HG3 0.08 0.02 -0.03 -0.04 1.67 1.70 1qckA12 ARG 8 HD2 0.11 0.05 -0.02 -0.04 3.22 3.32 1qckA12 ARG 8 HD3 0.24 -0.01 -0.10 -0.04 3.22 3.31 1qckA12 ASP 9 H 0.13 0.42 -0.25 -0.55 8.40 8.15 1qckA12 ASP 9 HA 0.09 0.06 0.42 -0.75 4.63 4.45 1qckA12 ASP 9 HB2 0.11 -0.02 0.12 -0.04 2.71 2.89 1qckA12 ASP 9 HB3 0.09 -0.02 -0.02 -0.04 2.70 2.70 1qckA12 PHE 10 H 0.23 0.64 -0.13 -0.55 8.34 8.52 1qckA12 PHE 10 HA 0.07 0.08 0.47 -0.75 4.62 4.49 1qckA12 PHE 10 HB2 -0.01 0.02 0.14 -0.04 3.15 3.25 1qckA12 PHE 10 HB3 -0.04 0.03 0.16 -0.04 3.06 3.17 1qckA12 PHE 10 HD2 0.02 0.05 -0.12 -0.04 7.28 7.19 1qckA12 PHE 10 HE2 -0.50 -0.03 -0.05 -0.04 7.38 6.76 1qckA12 PHE 10 HZ -0.67 -0.09 -0.07 -0.04 7.32 6.45 1qckA12 VAL 11 H 0.22 0.42 -0.21 -0.55 8.24 8.12 1qckA12 VAL 11 HA 0.39 0.06 0.50 -0.75 4.13 4.32 1qckA12 VAL 11 HB 0.12 0.00 0.04 -0.04 2.12 2.24 1qckA12 VAL 11 HG13 0.10 0.01 0.00 -0.04 0.97 1.04 1qckA12 VAL 11 HG23 0.13 -0.01 -0.04 -0.04 0.95 0.99 1qckA12 ALA 12 H 0.15 0.21 -1.12 -0.55 8.40 7.08 1qckA12 ALA 12 HA 0.05 0.11 0.80 -0.75 4.34 4.55 1qckA12 ALA 12 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 1qckA12 GLU 13 H 0.15 0.34 -0.02 -0.55 8.60 8.52 1qckA12 GLU 13 HA 0.20 0.08 0.64 -0.75 4.29 4.46 1qckA12 GLU 13 HB2 0.05 -0.08 0.09 -0.04 2.09 2.11 1qckA12 GLU 13 HB3 0.06 0.00 -0.21 -0.04 1.99 1.81 1qckA12 GLU 13 HG2 0.01 0.17 0.13 -0.04 2.34 2.61 1qckA12 GLU 13 HG3 -0.03 0.17 -0.14 -0.04 2.34 2.30 1qckA12 PRO 14 HA -0.47 0.04 0.35 -0.51 4.44 3.85 1qckA12 PRO 14 HB2 -0.02 -0.02 -0.02 -0.04 2.28 2.19 1qckA12 PRO 14 HB3 0.01 -0.04 0.15 -0.04 2.02 2.10 1qckA12 PRO 14 HG2 0.08 0.01 0.08 -0.04 2.03 2.16 1qckA12 PRO 14 HG3 0.23 0.07 0.10 -0.04 2.03 2.39 1qckA12 PRO 14 HD2 0.09 0.09 0.20 -0.04 3.68 4.01 1qckA12 PRO 14 HD3 0.28 0.18 0.16 -0.04 3.65 4.23 1qckA12 MET 15 H -0.21 0.06 0.21 -0.55 8.47 7.98 1qckA12 MET 15 HA -0.34 0.24 0.75 -0.75 4.52 4.41 1qckA12 MET 15 HB2 -0.15 -0.08 0.01 -0.04 2.15 1.88 1qckA12 MET 15 HB3 -0.87 0.09 0.06 -0.04 2.03 1.26 1qckA12 MET 15 HG2 -0.50 0.04 0.12 -0.04 2.63 2.25 1qckA12 MET 15 HG3 -0.19 -0.04 0.13 -0.04 2.56 2.42 1qckA12 MET 15 HE3 -1.63 0.02 -0.05 -0.04 2.10 0.40 1qckA12 GLY 16 H -0.09 -0.02 0.05 -0.55 8.43 7.83 1qckA12 GLY 16 HA2 -0.04 0.05 0.30 -0.51 4.01 3.81 1qckA12 GLY 16 HA3 -0.02 0.05 0.35 -0.51 4.01 3.88 1qckA12 GLU 17 H 0.02 0.15 0.13 -0.55 8.60 8.34 1qckA12 GLU 17 HA 0.20 0.11 0.79 -0.75 4.29 4.64 1qckA12 GLU 17 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1qckA12 GLU 17 HB3 0.11 0.00 0.17 -0.04 1.99 2.24 1qckA12 GLU 17 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 1qckA12 GLU 17 HG3 -0.02 -0.07 -0.17 -0.04 2.34 2.04 1qckA12 LYS 18 H 0.05 0.43 -0.22 -0.55 8.42 8.12 1qckA12 LYS 18 HA 0.04 0.05 0.42 -0.75 4.32 4.08 1qckA12 LYS 18 HB2 0.08 -0.03 0.09 -0.04 1.87 1.98 1qckA12 LYS 18 HB3 0.06 0.01 0.07 -0.04 1.79 1.88 1qckA12 LYS 18 HG2 0.03 -0.07 0.08 -0.04 1.46 1.46 1qckA12 LYS 18 HG3 0.05 0.07 0.07 -0.04 1.46 1.61 1qckA12 LYS 18 HD2 0.03 -0.01 0.06 -0.04 1.69 1.73 1qckA12 LYS 18 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 1qckA12 LYS 18 HE2 0.05 0.04 -0.00 -0.04 2.99 3.04 1qckA12 LYS 18 HE3 0.07 -0.00 0.01 -0.04 2.99 3.03 1qckA12 PRO 19 HA 0.00 0.23 0.49 -0.51 4.44 4.65 1qckA12 PRO 19 HB2 0.00 -0.11 -0.02 -0.04 2.28 2.11 1qckA12 PRO 19 HB3 0.01 0.11 0.15 -0.04 2.02 2.25 1qckA12 PRO 19 HG2 0.01 -0.01 -0.01 -0.04 2.03 1.98 1qckA12 PRO 19 HG3 0.01 0.07 0.06 -0.04 2.03 2.14 1qckA12 PRO 19 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 1qckA12 PRO 19 HD3 0.02 0.19 0.22 -0.04 3.65 4.05 1qckA12 VAL 20 H -0.01 0.38 -0.01 -0.55 8.24 8.05 1qckA12 VAL 20 HA -0.05 0.01 0.24 -0.75 4.13 3.58 1qckA12 VAL 20 HB 0.01 0.12 -0.30 -0.04 2.12 1.90 1qckA12 VAL 20 HG13 0.00 0.03 0.02 -0.04 0.97 0.98 1qckA12 VAL 20 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.74 1qckA12 GLY 21 H -0.02 0.12 -0.18 -0.55 8.43 7.81 1qckA12 GLY 21 HA2 -0.03 0.06 0.16 -0.51 4.01 3.69 1qckA12 GLY 21 HA3 -0.02 -0.03 0.15 -0.51 4.01 3.60 1qckA12 SER 22 H -0.03 0.24 -1.40 -0.55 8.46 6.72 1qckA12 SER 22 HA -0.01 0.02 0.46 -0.75 4.49 4.21 1qckA12 SER 22 HB2 0.04 -0.06 0.01 -0.04 3.95 3.91 1qckA12 SER 22 HB3 0.01 -0.08 -0.03 -0.04 3.93 3.80 1qckA12 LEU 23 H -0.12 0.56 -0.02 -0.55 8.37 8.25 1qckA12 LEU 23 HA -0.50 -0.00 0.39 -0.75 4.35 3.48 1qckA12 LEU 23 HB2 -0.14 0.02 0.04 -0.04 1.64 1.52 1qckA12 LEU 23 HB3 -0.25 0.02 -0.04 -0.04 1.64 1.32 1qckA12 LEU 23 HG -0.20 0.03 0.11 -0.04 1.64 1.54 1qckA12 LEU 23 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.78 1qckA12 LEU 23 HD23 -0.65 0.00 -0.05 -0.04 0.89 0.15 1qckA12 ALA 24 H -0.31 0.11 0.12 -0.55 8.40 7.77 1qckA12 ALA 24 HA -0.04 0.05 0.40 -0.75 4.34 3.99 1qckA12 ALA 24 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 1qckA12 GLY 25 H -0.01 0.15 0.10 -0.55 8.43 8.12 1qckA12 GLY 25 HA2 0.01 -0.05 0.34 -0.51 4.01 3.79 1qckA12 GLY 25 HA3 0.01 0.20 0.68 -0.51 4.01 4.39 1qckA12 ILE 26 H -0.04 0.49 -0.47 -0.55 8.25 7.68 1qckA12 ILE 26 HA -0.03 0.01 0.73 -0.75 4.18 4.14 1qckA12 ILE 26 HB -0.05 0.19 -0.00 -0.04 1.89 1.99 1qckA12 ILE 26 HG12 -0.04 0.06 -0.32 -0.04 1.49 1.15 1qckA12 ILE 26 HG13 -0.04 -0.00 -0.16 -0.04 1.21 0.96 1qckA12 ILE 26 HG23 -0.04 -0.01 -0.28 -0.04 0.93 0.55 1qckA12 ILE 26 HD13 -0.01 -0.01 -0.28 -0.04 0.88 0.54 1qckA12 GLY 27 H -0.03 0.06 0.13 -0.55 8.43 8.04 1qckA12 GLY 27 HA2 -0.02 0.31 0.71 -0.51 4.01 4.51 1qckA12 GLY 27 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.82 1qckA12 GLU 28 H -0.01 0.22 0.16 -0.55 8.60 8.42 1qckA12 GLU 28 HA -0.01 0.11 0.40 -0.75 4.29 4.03 1qckA12 GLU 28 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 1qckA12 GLU 28 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 1qckA12 GLU 28 HG2 -0.01 -0.02 0.10 -0.04 2.34 2.38 1qckA12 GLU 28 HG3 -0.00 0.05 0.05 -0.04 2.34 2.40 1qckA12 VAL 29 H -0.02 0.06 -0.15 -0.55 8.24 7.58 1qckA12 VAL 29 HA -0.02 0.15 0.45 -0.75 4.13 3.95 1qckA12 VAL 29 HB -0.02 -0.09 0.08 -0.04 2.12 2.05 1qckA12 VAL 29 HG13 -0.03 0.04 -0.10 -0.04 0.97 0.84 1qckA12 VAL 29 HG23 -0.02 0.01 0.03 -0.04 0.95 0.94 1qckA12 LEU 30 H -0.03 -0.02 -0.21 -0.55 8.37 7.57 1qckA12 LEU 30 HA -0.06 0.15 0.41 -0.75 4.35 4.10 1qckA12 LEU 30 HB2 -0.04 -0.09 0.13 -0.04 1.64 1.59 1qckA12 LEU 30 HB3 -0.07 0.07 0.02 -0.04 1.64 1.61 1qckA12 LEU 30 HG -0.04 -0.10 0.06 -0.04 1.64 1.52 1qckA12 LEU 30 HD13 -0.03 -0.04 0.10 -0.04 0.93 0.92 1qckA12 LEU 30 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.69 1qckA12 GLY 31 H -0.03 0.67 -0.24 -0.55 8.43 8.28 1qckA12 GLY 31 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1qckA12 GLY 31 HA3 -0.02 0.03 0.22 -0.51 4.01 3.73 1qckA12 LYS 32 H -0.02 0.42 -0.34 -0.55 8.42 7.93 1qckA12 LYS 32 HA -0.01 0.01 0.42 -0.75 4.32 3.99 1qckA12 LYS 32 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 1qckA12 LYS 32 HB3 -0.02 0.13 0.14 -0.04 1.79 2.00 1qckA12 LYS 32 HG2 -0.01 0.01 -0.13 -0.04 1.46 1.30 1qckA12 LYS 32 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1qckA12 LYS 32 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1qckA12 LYS 32 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1qckA12 LYS 32 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1qckA12 LYS 32 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1qckA12 LYS 33 H -0.04 0.34 -0.21 -0.55 8.42 7.96 1qckA12 LYS 33 HA -0.03 0.05 0.46 -0.75 4.32 4.05 1qckA12 LYS 33 HB2 -0.08 0.01 0.22 -0.04 1.87 1.98 1qckA12 LYS 33 HB3 -0.08 0.11 0.11 -0.04 1.79 1.88 1qckA12 LYS 33 HG2 -0.05 -0.02 0.07 -0.04 1.46 1.42 1qckA12 LYS 33 HG3 -0.04 0.10 0.12 -0.04 1.46 1.59 1qckA12 LYS 33 HD2 -0.07 -0.13 0.03 -0.04 1.69 1.49 1qckA12 LYS 33 HD3 -0.08 0.15 0.14 -0.04 1.68 1.85 1qckA12 LYS 33 HE2 -0.04 -0.08 -0.03 -0.04 2.99 2.79 1qckA12 LYS 33 HE3 -0.05 0.02 0.01 -0.04 2.99 2.92 1qckA12 LEU 34 H -0.05 0.51 -0.08 -0.55 8.37 8.21 1qckA12 LEU 34 HA -0.01 0.09 0.37 -0.75 4.35 4.05 1qckA12 LEU 34 HB2 -0.02 0.05 0.10 -0.04 1.64 1.73 1qckA12 LEU 34 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 1qckA12 LEU 34 HG -0.18 0.02 -0.01 -0.04 1.64 1.43 1qckA12 LEU 34 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 1qckA12 LEU 34 HD23 -0.45 0.00 -0.05 -0.04 0.89 0.35 1qckA12 GLU 35 H 0.03 0.56 -0.28 -0.55 8.60 8.35 1qckA12 GLU 35 HA 0.07 -0.03 0.08 -0.75 4.29 3.66 1qckA12 GLU 35 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1qckA12 GLU 35 HB3 0.01 0.12 0.15 -0.04 1.99 2.23 1qckA12 GLU 35 HG2 0.01 0.02 -0.22 -0.04 2.34 2.11 1qckA12 GLU 35 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.20 1qckA12 GLU 36 H 0.02 0.56 -0.23 -0.55 8.60 8.40 1qckA12 GLU 36 HA 0.01 -0.02 0.41 -0.75 4.29 3.94 1qckA12 GLU 36 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.18 1qckA12 GLU 36 HB3 0.00 0.18 0.14 -0.04 1.99 2.27 1qckA12 GLU 36 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1qckA12 GLU 36 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1qckA12 ARG 37 H 0.09 0.26 -0.75 -0.55 8.46 7.50 1qckA12 ARG 37 HA 0.06 0.09 0.63 -0.75 4.34 4.37 1qckA12 ARG 37 HB2 0.28 0.05 0.17 -0.04 1.90 2.37 1qckA12 ARG 37 HB3 0.29 -0.08 0.15 -0.04 1.80 2.11 1qckA12 ARG 37 HG2 0.01 0.17 -0.01 -0.04 1.67 1.80 1qckA12 ARG 37 HG3 -0.04 -0.00 -0.00 -0.04 1.67 1.59 1qckA12 ARG 37 HD2 0.06 -0.06 0.07 -0.04 3.22 3.25 1qckA12 ARG 37 HD3 0.02 0.00 -0.06 -0.04 3.22 3.14 1qckA12 GLY 38 H 0.04 0.49 -0.44 -0.55 8.43 7.98 1qckA12 GLY 38 HA2 -0.09 -0.02 0.29 -0.51 4.01 3.68 1qckA12 GLY 38 HA3 -0.20 0.14 0.76 -0.51 4.01 4.20 1qckA12 PHE 39 H 0.20 0.53 -0.07 -0.55 8.34 8.44 1qckA12 PHE 39 HA -0.05 0.11 0.78 -0.75 4.62 4.70 1qckA12 PHE 39 HB2 0.02 0.04 -0.06 -0.04 3.15 3.10 1qckA12 PHE 39 HB3 -0.01 -0.07 0.02 -0.04 3.06 2.95 1qckA12 PHE 39 HD2 0.04 -0.02 -0.30 -0.04 7.28 6.96 1qckA12 PHE 39 HE2 0.13 0.09 -0.09 -0.04 7.38 7.48 1qckA12 PHE 39 HZ 0.23 -0.01 -0.05 -0.04 7.32 7.45 1qckA12 ASP 40 H -0.05 0.34 -0.13 -0.55 8.40 8.01 1qckA12 ASP 40 HA 0.01 0.09 0.54 -0.75 4.63 4.52 1qckA12 ASP 40 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.76 1qckA12 ASP 40 HB3 -0.01 0.07 0.05 -0.04 2.70 2.76 1qckA12 LYS 41 H -0.12 0.11 -0.25 -0.55 8.42 7.61 1qckA12 LYS 41 HA -0.07 0.17 0.80 -0.75 4.32 4.47 1qckA12 LYS 41 HB2 -0.76 -0.06 -0.02 -0.04 1.87 0.98 1qckA12 LYS 41 HB3 -0.15 0.04 -0.00 -0.04 1.79 1.64 1qckA12 LYS 41 HG2 -0.03 -0.13 -0.57 -0.04 1.46 0.69 1qckA12 LYS 41 HG3 0.16 0.02 -0.09 -0.04 1.46 1.50 1qckA12 LYS 41 HD2 0.09 0.18 -0.13 -0.04 1.69 1.79 1qckA12 LYS 41 HD3 0.02 0.10 -0.00 -0.04 1.68 1.76 1qckA12 LYS 41 HE2 0.05 0.05 0.01 -0.04 2.99 3.06 1qckA12 LYS 41 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.89 1qckA12 ALA 42 H -0.06 0.66 -0.04 -0.55 8.40 8.41 1qckA12 ALA 42 HA -0.08 0.04 0.42 -0.75 4.34 3.97 1qckA12 ALA 42 HB3 -0.04 0.08 -0.02 -0.04 1.41 1.38 1qckA12 TYR 43 H -0.01 0.25 -0.11 -0.55 8.29 7.87 1qckA12 TYR 43 HA -0.14 0.06 0.34 -0.75 4.56 4.07 1qckA12 TYR 43 HB2 -0.07 0.03 0.07 -0.04 3.06 3.05 1qckA12 TYR 43 HB3 -0.10 0.12 0.09 -0.04 2.98 3.05 1qckA12 TYR 43 HD2 -0.02 0.06 -0.19 -0.04 7.15 6.96 1qckA12 TYR 43 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.77 1qckA12 VAL 44 H -0.57 0.18 -0.88 -0.55 8.24 6.43 1qckA12 VAL 44 HA 0.02 0.12 0.52 -0.75 4.13 4.04 1qckA12 VAL 44 HB 0.01 0.10 0.09 -0.04 2.12 2.27 1qckA12 VAL 44 HG13 -0.18 0.04 0.02 -0.04 0.97 0.81 1qckA12 VAL 44 HG23 -0.72 -0.05 -0.02 -0.04 0.95 0.13 1qckA12 VAL 45 H 0.01 0.31 -0.07 -0.55 8.24 7.94 1qckA12 VAL 45 HA -0.01 0.09 0.49 -0.75 4.13 3.94 1qckA12 VAL 45 HB -0.03 0.11 0.20 -0.04 2.12 2.36 1qckA12 VAL 45 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 1qckA12 VAL 45 HG23 -0.07 0.02 0.00 -0.04 0.95 0.86 1qckA12 LEU 46 H -0.02 0.53 -0.10 -0.55 8.37 8.24 1qckA12 LEU 46 HA 0.03 0.01 0.34 -0.75 4.35 3.98 1qckA12 LEU 46 HB2 -0.16 -0.00 0.03 -0.04 1.64 1.46 1qckA12 LEU 46 HB3 -0.04 0.09 0.07 -0.04 1.64 1.72 1qckA12 LEU 46 HG 0.09 0.01 -0.33 -0.04 1.64 1.38 1qckA12 LEU 46 HD13 0.18 -0.02 0.01 -0.04 0.93 1.05 1qckA12 LEU 46 HD23 -0.29 0.01 -0.06 -0.04 0.89 0.50 1qckA12 GLY 47 H 0.07 0.29 -0.59 -0.55 8.43 7.66 1qckA12 GLY 47 HA2 0.07 0.01 0.35 -0.51 4.01 3.93 1qckA12 GLY 47 HA3 0.08 0.12 0.27 -0.51 4.01 3.97 1qckA12 GLN 48 H 0.02 0.37 -0.30 -0.55 8.47 8.01 1qckA12 GLN 48 HA -0.18 0.03 0.37 -0.75 4.36 3.82 1qckA12 GLN 48 HB2 -0.35 0.05 0.12 -0.04 2.15 1.94 1qckA12 GLN 48 HB3 -0.62 0.08 0.10 -0.04 2.02 1.54 1qckA12 GLN 48 HG2 -3.03 -0.01 -0.06 -0.04 2.40 -0.73 1qckA12 GLN 48 HG3 -0.92 -0.06 -0.13 -0.04 2.39 1.25 1qckA12 GLN 48 HE21 -0.48 -0.04 -0.05 -0.04 6.97 6.35 1qckA12 GLN 48 HE22 -0.19 0.02 -0.03 -0.04 7.69 7.45 1qckA12 PHE 49 H 0.10 0.43 -0.26 -0.55 8.34 8.07 1qckA12 PHE 49 HA 0.08 -0.04 0.33 -0.75 4.62 4.24 1qckA12 PHE 49 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 1qckA12 PHE 49 HB3 -0.04 0.22 0.13 -0.04 3.06 3.33 1qckA12 PHE 49 HD2 -0.24 0.02 -0.11 -0.04 7.28 6.91 1qckA12 PHE 49 HE2 -0.29 0.03 -0.12 -0.04 7.38 6.95 1qckA12 PHE 49 HZ -0.64 0.03 -0.02 -0.04 7.32 6.65 1qckA12 LEU 50 H 0.07 0.54 -0.25 -0.55 8.37 8.19 1qckA12 LEU 50 HA -0.17 0.01 0.44 -0.75 4.35 3.88 1qckA12 LEU 50 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 1qckA12 LEU 50 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 1qckA12 LEU 50 HG 0.16 0.19 -0.02 -0.04 1.64 1.93 1qckA12 LEU 50 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.93 1qckA12 LEU 50 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.89 1qckA12 VAL 51 H -0.06 0.74 -0.06 -0.55 8.24 8.32 1qckA12 VAL 51 HA -0.05 0.02 0.46 -0.75 4.13 3.81 1qckA12 VAL 51 HB -0.10 0.06 0.15 -0.04 2.12 2.19 1qckA12 VAL 51 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 1qckA12 VAL 51 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1qckA12 LEU 52 H -0.13 0.47 -0.41 -0.55 8.37 7.75 1qckA12 LEU 52 HA -0.06 0.13 0.61 -0.75 4.35 4.28 1qckA12 LEU 52 HB2 -0.02 0.05 0.07 -0.04 1.64 1.69 1qckA12 LEU 52 HB3 0.03 -0.14 0.12 -0.04 1.64 1.60 1qckA12 LEU 52 HG -0.20 0.20 -0.05 -0.04 1.64 1.55 1qckA12 LEU 52 HD13 -0.13 -0.04 -0.20 -0.04 0.93 0.52 1qckA12 LEU 52 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.70 1qckA12 LYS 53 H -0.13 0.41 -0.72 -0.55 8.42 7.43 1qckA12 LYS 53 HA -0.13 0.10 0.30 -0.75 4.32 3.83 1qckA12 LYS 53 HB2 -0.04 0.07 -0.14 -0.04 1.87 1.72 1qckA12 LYS 53 HB3 -0.05 -0.04 0.18 -0.04 1.79 1.84 1qckA12 LYS 53 HG2 -0.05 0.03 0.03 -0.04 1.46 1.43 1qckA12 LYS 53 HG3 -0.05 0.10 -0.19 -0.04 1.46 1.28 1qckA12 LYS 53 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1qckA12 LYS 53 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1qckA12 LYS 53 HE2 -0.02 0.06 -0.00 -0.04 2.99 2.98 1qckA12 LYS 53 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 1qckA12 LYS 54 H -0.45 0.36 -0.44 -0.55 8.42 7.34 1qckA12 LYS 54 HA -0.98 -0.02 0.18 -0.75 4.32 2.76 1qckA12 LYS 54 HB2 -0.11 0.20 0.03 -0.04 1.87 1.94 1qckA12 LYS 54 HB3 -0.11 -0.09 0.12 -0.04 1.79 1.66 1qckA12 LYS 54 HG2 -1.24 -0.00 -0.11 -0.04 1.46 0.06 1qckA12 LYS 54 HG3 -0.41 -0.06 -0.43 -0.04 1.46 0.53 1qckA12 LYS 54 HD2 -0.07 0.02 -0.10 -0.04 1.69 1.50 1qckA12 LYS 54 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1qckA12 LYS 54 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.90 1qckA12 LYS 54 HE3 -0.09 0.01 -0.08 -0.04 2.99 2.78 1qckA12 ASP 55 H -0.03 0.65 -0.46 -0.55 8.40 8.01 1qckA12 ASP 55 HA 0.09 0.05 0.51 -0.75 4.63 4.53 1qckA12 ASP 55 HB2 0.06 0.11 0.21 -0.04 2.71 3.05 1qckA12 ASP 55 HB3 0.07 -0.25 0.08 -0.04 2.70 2.56 1qckA12 GLU 56 H 0.12 0.26 0.27 -0.55 8.60 8.70 1qckA12 GLU 56 HA 0.26 0.08 0.38 -0.75 4.29 4.26 1qckA12 GLU 56 HB2 -0.32 0.12 0.15 -0.04 2.09 2.00 1qckA12 GLU 56 HB3 -0.07 -0.03 0.13 -0.04 1.99 1.98 1qckA12 GLU 56 HG2 -0.05 -0.04 -0.20 -0.04 2.34 2.02 1qckA12 GLU 56 HG3 -0.25 -0.01 0.04 -0.04 2.34 2.08 1qckA12 ASP 57 H 0.07 0.14 -0.09 -0.55 8.40 7.97 1qckA12 ASP 57 HA 0.07 0.09 0.44 -0.75 4.63 4.47 1qckA12 ASP 57 HB2 0.05 -0.01 0.08 -0.04 2.71 2.79 1qckA12 ASP 57 HB3 0.05 0.06 -0.00 -0.04 2.70 2.77 1qckA12 LEU 58 H 0.12 0.07 -0.29 -0.55 8.37 7.72 1qckA12 LEU 58 HA 0.11 0.09 0.47 -0.75 4.35 4.26 1qckA12 LEU 58 HB2 0.10 0.10 0.10 -0.04 1.64 1.90 1qckA12 LEU 58 HB3 0.08 0.04 0.03 -0.04 1.64 1.75 1qckA12 LEU 58 HG 0.06 -0.13 0.02 -0.04 1.64 1.56 1qckA12 LEU 58 HD13 0.03 0.04 0.02 -0.04 0.93 0.99 1qckA12 LEU 58 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 1qckA12 PHE 59 H 0.31 0.56 -0.19 -0.55 8.34 8.47 1qckA12 PHE 59 HA 0.22 0.05 0.36 -0.75 4.62 4.50 1qckA12 PHE 59 HB2 0.27 0.08 -0.02 -0.04 3.15 3.44 1qckA12 PHE 59 HB3 0.29 0.00 0.08 -0.04 3.06 3.40 1qckA12 PHE 59 HD2 0.24 0.03 -0.21 -0.04 7.28 7.30 1qckA12 PHE 59 HE2 0.12 0.00 -0.09 -0.04 7.38 7.38 1qckA12 PHE 59 HZ 0.10 -0.00 -0.12 -0.04 7.32 7.26 1qckA12 ARG 60 H 0.34 0.67 -0.11 -0.55 8.46 8.80 1qckA12 ARG 60 HA 0.18 -0.03 0.37 -0.75 4.34 4.10 1qckA12 ARG 60 HB2 0.12 0.09 0.14 -0.04 1.90 2.20 1qckA12 ARG 60 HB3 0.09 -0.05 -0.02 -0.04 1.80 1.77 1qckA12 ARG 60 HG2 0.22 -0.10 -0.01 -0.04 1.67 1.74 1qckA12 ARG 60 HG3 0.25 0.18 0.10 -0.04 1.67 2.15 1qckA12 ARG 60 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 1qckA12 ARG 60 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 1qckA12 GLU 61 H 0.10 0.46 -0.26 -0.55 8.60 8.35 1qckA12 GLU 61 HA 0.01 0.00 0.41 -0.75 4.29 3.96 1qckA12 GLU 61 HB2 0.08 0.11 0.14 -0.04 2.09 2.38 1qckA12 GLU 61 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 1qckA12 GLU 61 HG2 0.02 -0.05 0.02 -0.04 2.34 2.30 1qckA12 GLU 61 HG3 0.05 0.09 0.11 -0.04 2.34 2.55 1qckA12 TRP 62 H 0.18 0.50 -0.29 -0.55 7.97 7.81 1qckA12 TRP 62 HA -0.09 0.04 0.40 -0.75 4.62 4.22 1qckA12 TRP 62 HB2 -0.07 0.03 0.08 -0.04 3.23 3.22 1qckA12 TRP 62 HB3 -0.25 0.07 0.18 -0.04 3.23 3.18 1qckA12 TRP 62 HD1 -0.04 0.01 -0.01 -0.04 7.22 7.14 1qckA12 TRP 62 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 1qckA12 TRP 62 HE3 -0.76 0.05 -0.09 -0.04 7.59 6.75 1qckA12 TRP 62 HZ2 -0.58 0.05 -0.05 -0.04 7.44 6.82 1qckA12 TRP 62 HZ3 -0.38 -0.04 -0.07 -0.04 7.13 6.59 1qckA12 TRP 62 HH2 -0.76 -0.03 -0.04 -0.04 7.19 6.32 1qckA12 LEU 63 H -0.09 0.69 -0.05 -0.55 8.37 8.38 1qckA12 LEU 63 HA -1.04 0.06 0.43 -0.75 4.35 3.04 1qckA12 LEU 63 HB2 -0.39 0.04 0.06 -0.04 1.64 1.31 1qckA12 LEU 63 HB3 -0.19 0.04 0.11 -0.04 1.64 1.57 1qckA12 LEU 63 HG -0.19 -0.10 -0.22 -0.04 1.64 1.10 1qckA12 LEU 63 HD13 -0.23 0.00 -0.03 -0.04 0.93 0.63 1qckA12 LEU 63 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 1qckA12 LYS 64 H -0.15 0.64 -0.10 -0.55 8.42 8.26 1qckA12 LYS 64 HA -0.13 -0.12 0.44 -0.75 4.32 3.76 1qckA12 LYS 64 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.83 1qckA12 LYS 64 HB3 -0.06 0.04 0.12 -0.04 1.79 1.85 1qckA12 LYS 64 HG2 -0.07 0.01 -0.02 -0.04 1.46 1.34 1qckA12 LYS 64 HG3 -0.04 -0.07 -0.04 -0.04 1.46 1.27 1qckA12 LYS 64 HD2 -0.04 -0.02 -0.10 -0.04 1.69 1.49 1qckA12 LYS 64 HD3 -0.07 0.04 -0.47 -0.04 1.68 1.13 1qckA12 LYS 64 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1qckA12 LYS 64 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1qckA12 ASP 65 H -0.17 0.63 -0.16 -0.55 8.40 8.14 1qckA12 ASP 65 HA -0.12 0.00 0.42 -0.75 4.63 4.18 1qckA12 ASP 65 HB2 -0.07 -0.03 0.14 -0.04 2.71 2.70 1qckA12 ASP 65 HB3 -0.16 0.05 0.09 -0.04 2.70 2.64 1qckA12 THR 66 H -0.52 0.40 -0.38 -0.55 8.28 7.23 1qckA12 THR 66 HA -0.35 0.06 0.54 -0.75 4.39 3.88 1qckA12 THR 66 HB -1.21 -0.07 0.17 -0.04 4.32 3.18 1qckA12 THR 66 HG23 -0.53 -0.04 -0.08 -0.04 1.22 0.53 1qckA12 CYS 67 H -0.35 0.42 0.01 -0.55 8.50 8.04 1qckA12 CYS 67 HA -0.16 0.20 0.84 -0.75 4.58 4.70 1qckA12 CYS 67 HB2 -0.14 -0.10 0.04 -0.04 2.97 2.73 1qckA12 CYS 67 HB3 -0.22 0.02 -0.09 -0.04 2.97 2.64 1qckA12 GLY 68 H -0.18 0.18 0.28 -0.55 8.43 8.17 1qckA12 GLY 68 HA2 -0.09 0.15 0.40 -0.51 4.01 3.96 1qckA12 GLY 68 HA3 -0.08 0.11 0.81 -0.51 4.01 4.33 1qckA12 ALA 69 H -0.13 0.04 0.02 -0.55 8.40 7.79 1qckA12 ALA 69 HA -0.05 -0.02 0.32 -0.75 4.34 3.83 1qckA12 ALA 69 HB3 -0.06 -0.01 -0.04 -0.04 1.41 1.26 1qckA12 ASN 70 H -0.02 -0.00 0.19 -0.55 8.53 8.15 1qckA12 ASN 70 HA -0.02 0.31 0.69 -0.75 4.76 4.99 1qckA12 ASN 70 HB2 -0.01 -0.05 0.23 -0.04 2.88 3.01 1qckA12 ASN 70 HB3 -0.01 0.16 0.15 -0.04 2.79 3.04 1qckA12 ASN 70 HD21 -0.01 0.13 0.08 -0.04 7.03 7.19 1qckA12 ASN 70 HD22 -0.00 0.03 0.05 -0.04 7.74 7.78 1qckA12 ALA 71 H -0.00 0.22 0.18 -0.55 8.40 8.26 1qckA12 ALA 71 HA 0.02 0.13 0.44 -0.75 4.34 4.18 1qckA12 ALA 71 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1qckA12 LYS 72 H 0.01 0.08 -0.11 -0.55 8.42 7.84 1qckA12 LYS 72 HA 0.01 0.14 0.49 -0.75 4.32 4.21 1qckA12 LYS 72 HB2 0.00 0.04 0.10 -0.04 1.87 1.97 1qckA12 LYS 72 HB3 0.00 -0.04 0.07 -0.04 1.79 1.79 1qckA12 LYS 72 HG2 0.01 -0.00 -0.17 -0.04 1.46 1.26 1qckA12 LYS 72 HG3 0.01 0.03 0.05 -0.04 1.46 1.50 1qckA12 LYS 72 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1qckA12 LYS 72 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1qckA12 LYS 72 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1qckA12 LYS 72 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1qckA12 GLN 73 H 0.01 0.02 -0.24 -0.55 8.47 7.72 1qckA12 GLN 73 HA 0.02 0.08 0.46 -0.75 4.36 4.17 1qckA12 GLN 73 HB2 0.01 -0.03 0.14 -0.04 2.15 2.22 1qckA12 GLN 73 HB3 0.01 0.19 0.08 -0.04 2.02 2.26 1qckA12 GLN 73 HG2 -0.00 0.08 0.09 -0.04 2.40 2.53 1qckA12 GLN 73 HG3 0.00 -0.10 0.07 -0.04 2.39 2.32 1qckA12 GLN 73 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 1qckA12 GLN 73 HE22 -0.02 0.02 0.04 -0.04 7.69 7.69 1qckA12 SER 74 H 0.05 0.39 -0.29 -0.55 8.46 8.07 1qckA12 SER 74 HA 0.21 0.05 0.39 -0.75 4.49 4.38 1qckA12 SER 74 HB2 0.25 -0.03 0.03 -0.04 3.95 4.16 1qckA12 SER 74 HB3 0.09 0.13 0.05 -0.04 3.93 4.15 1qckA12 ARG 75 H 0.07 0.37 -0.29 -0.55 8.46 8.05 1qckA12 ARG 75 HA 0.07 0.01 0.40 -0.75 4.34 4.07 1qckA12 ARG 75 HB2 0.03 0.13 0.14 -0.04 1.90 2.16 1qckA12 ARG 75 HB3 0.03 -0.03 0.02 -0.04 1.80 1.79 1qckA12 ARG 75 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1qckA12 ARG 75 HG3 0.02 0.23 0.14 -0.04 1.67 2.03 1qckA12 ARG 75 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 1qckA12 ARG 75 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1qckA12 ASP 76 H 0.06 0.33 -0.37 -0.55 8.40 7.87 1qckA12 ASP 76 HA 0.06 0.01 0.38 -0.75 4.63 4.33 1qckA12 ASP 76 HB2 0.04 0.14 0.11 -0.04 2.71 2.96 1qckA12 ASP 76 HB3 0.04 -0.08 -0.20 -0.04 2.70 2.42 1qckA12 CYS 77 H 0.09 0.36 -0.17 -0.55 8.50 8.23 1qckA12 CYS 77 HA -0.06 0.13 0.46 -0.75 4.58 4.35 1qckA12 CYS 77 HB2 0.29 0.05 0.12 -0.04 2.97 3.38 1qckA12 CYS 77 HB3 0.18 -0.05 -0.03 -0.04 2.97 3.02 1qckA12 PHE 78 H 0.10 0.56 -0.17 -0.55 8.34 8.28 1qckA12 PHE 78 HA -0.68 0.02 0.38 -0.75 4.62 3.58 1qckA12 PHE 78 HB2 -0.14 0.01 0.09 -0.04 3.15 3.07 1qckA12 PHE 78 HB3 -0.07 0.05 0.18 -0.04 3.06 3.19 1qckA12 PHE 78 HD2 -0.05 -0.01 -0.13 -0.04 7.28 7.05 1qckA12 PHE 78 HE2 0.11 0.12 -0.04 -0.04 7.38 7.53 1qckA12 PHE 78 HZ 0.10 0.05 0.02 -0.04 7.32 7.45 1qckA12 GLY 79 H 0.22 0.48 -0.04 -0.55 8.43 8.54 1qckA12 GLY 79 HA2 0.09 0.02 0.37 -0.51 4.01 3.97 1qckA12 GLY 79 HA3 0.17 0.06 0.29 -0.51 4.01 4.03 1qckA12 CYS 80 H 0.00 0.39 -0.49 -0.55 8.50 7.85 1qckA12 CYS 80 HA -0.25 0.02 0.47 -0.75 4.58 4.07 1qckA12 CYS 80 HB2 0.01 0.07 0.16 -0.04 2.97 3.17 1qckA12 CYS 80 HB3 -0.18 0.05 0.23 -0.04 2.97 3.02 1qckA12 LEU 81 H -0.38 0.78 0.05 -0.55 8.37 8.27 1qckA12 LEU 81 HA -0.12 0.02 0.50 -0.75 4.35 4.00 1qckA12 LEU 81 HB2 -1.30 0.07 0.13 -0.04 1.64 0.51 1qckA12 LEU 81 HB3 -0.59 -0.05 0.03 -0.04 1.64 0.98 1qckA12 LEU 81 HG -0.37 0.17 0.12 -0.04 1.64 1.53 1qckA12 LEU 81 HD13 -0.24 -0.03 -0.10 -0.04 0.93 0.53 1qckA12 LEU 81 HD23 -0.28 -0.02 -0.07 -0.04 0.89 0.47 1qckA12 ARG 82 H -0.66 0.83 0.01 -0.55 8.46 8.10 1qckA12 ARG 82 HA -0.03 0.00 0.38 -0.75 4.34 3.94 1qckA12 ARG 82 HB2 -0.97 -0.04 0.07 -0.04 1.90 0.92 1qckA12 ARG 82 HB3 -0.36 0.00 0.10 -0.04 1.80 1.49 1qckA12 ARG 82 HG2 -0.03 -0.05 -0.05 -0.04 1.67 1.50 1qckA12 ARG 82 HG3 -0.01 0.02 -0.27 -0.04 1.67 1.37 1qckA12 ARG 82 HD2 0.06 -0.02 0.08 -0.04 3.22 3.29 1qckA12 ARG 82 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 1qckA12 GLU 83 H -0.04 0.53 -0.26 -0.55 8.60 8.28 1qckA12 GLU 83 HA 0.06 0.02 0.47 -0.75 4.29 4.08 1qckA12 GLU 83 HB2 0.08 0.17 0.20 -0.04 2.09 2.49 1qckA12 GLU 83 HB3 0.12 -0.03 0.04 -0.04 1.99 2.08 1qckA12 GLU 83 HG2 0.10 -0.05 0.03 -0.04 2.34 2.39 1qckA12 GLU 83 HG3 0.11 -0.01 0.13 -0.04 2.34 2.53 1qckA12 TRP 84 H 0.24 0.43 -0.23 -0.55 7.97 7.86 1qckA12 TRP 84 HA 0.20 0.07 0.42 -0.75 4.62 4.55 1qckA12 TRP 84 HB2 0.31 0.06 0.09 -0.04 3.23 3.66 1qckA12 TRP 84 HB3 0.14 0.02 0.14 -0.04 3.23 3.49 1qckA12 TRP 84 HD1 -0.35 0.21 -0.14 -0.04 7.22 6.89 1qckA12 TRP 84 HE1 -1.50 0.07 -0.07 -0.04 10.20 8.65 1qckA12 TRP 84 HE3 0.12 0.08 -0.31 -0.04 7.59 7.43 1qckA12 TRP 84 HZ2 -0.75 -0.12 0.02 -0.04 7.44 6.55 1qckA12 TRP 84 HZ3 0.09 0.01 -0.15 -0.04 7.13 7.04 1qckA12 TRP 84 HH2 -0.02 0.01 -0.05 -0.04 7.19 7.10 1qckA12 CYS 85 H 0.36 0.59 -0.22 -0.55 8.50 8.68 1qckA12 CYS 85 HA 0.19 -0.04 0.35 -0.75 4.58 4.33 1qckA12 CYS 85 HB2 0.21 0.17 0.14 -0.04 2.97 3.45 1qckA12 CYS 85 HB3 0.17 -0.03 -0.02 -0.04 2.97 3.05 1qckA12 ASP 86 H 0.05 0.41 -0.26 -0.55 8.40 8.05 1qckA12 ASP 86 HA -0.03 0.02 0.38 -0.75 4.63 4.25 1qckA12 ASP 86 HB2 -0.01 0.16 0.15 -0.04 2.71 2.97 1qckA12 ASP 86 HB3 -0.03 -0.06 0.06 -0.04 2.70 2.63 1qckA12 ALA 87 H -0.17 0.28 -0.53 -0.55 8.40 7.43 1qckA12 ALA 87 HA -0.31 0.08 0.72 -0.75 4.34 4.08 1qckA12 ALA 87 HB3 -0.41 -0.01 0.07 -0.04 1.41 1.02 1qckA12 PHE 88 H -0.54 0.59 0.12 -0.55 8.34 7.96 1qckA12 PHE 88 HA -0.47 0.13 0.80 -0.75 4.62 4.33 1qckA12 PHE 88 HB2 -3.21 0.05 -0.01 -0.04 3.15 -0.06 1qckA12 PHE 88 HB3 -1.06 -0.12 0.07 -0.04 3.06 1.91 1qckA12 PHE 88 HD2 -1.13 0.07 0.02 -0.04 7.28 6.19 1qckA12 PHE 88 HE2 -0.21 -0.01 -0.17 -0.04 7.38 6.96 1qckA12 PHE 88 HZ -0.09 -0.07 -0.51 -0.04 7.32 6.60 1qckA12 LEU 89 H -0.20 0.84 0.04 -0.55 8.37 8.51 1qckA12 LEU 89 HA 0.03 0.10 0.58 -0.75 4.35 4.31 1qckA12 LEU 89 HB2 0.11 -0.16 0.09 -0.04 1.64 1.64 1qckA12 LEU 89 HB3 0.02 0.08 0.02 -0.04 1.64 1.72 1qckA12 LEU 89 HG 0.05 -0.00 0.03 -0.04 1.64 1.67 1qckA12 LEU 89 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.02 1qckA12 LEU 89 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.88