============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 21 0.900 -9.652 -3.892 -1.558 -99.200 -91.000 HIS 32 0.900 -11.458 3.403 -7.505 -99.200 -91.000 HIS 35 0.900 -7.478 -3.785 -8.325 -99.200 -91.000 TYR 36 0.840 -2.069 -5.486 -2.729 -99.200 -91.000 TRP 41 1.040 1.779 -14.274 -6.623 -99.200 -91.000 TRP6 41 1.020 2.001 -14.055 -4.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA7 ILE 60 HA -0.02 -0.09 0.15 -0.75 4.18 3.47 1pycA7 ILE 60 HB -0.01 0.01 0.05 -0.04 1.89 1.89 1pycA7 ILE 60 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.42 1pycA7 ILE 60 HG13 -0.03 -0.03 0.03 -0.04 1.21 1.14 1pycA7 ILE 60 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.72 1pycA7 ILE 60 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84 1pycA7 PRO 61 HA 0.00 0.03 0.73 -0.51 4.44 4.69 1pycA7 PRO 61 HB2 0.01 0.00 -0.05 -0.04 2.28 2.20 1pycA7 PRO 61 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1pycA7 PRO 61 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1pycA7 PRO 61 HG3 -0.00 0.00 0.03 -0.04 2.03 2.02 1pycA7 PRO 61 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 1pycA7 PRO 61 HD3 -0.01 0.05 0.07 -0.04 3.65 3.72 1pycA7 LEU 62 H 0.05 0.10 0.12 -0.55 8.37 8.09 1pycA7 LEU 62 HA 0.09 0.06 0.36 -0.75 4.35 4.09 1pycA7 LEU 62 HB2 0.11 -0.02 0.13 -0.04 1.64 1.82 1pycA7 LEU 62 HB3 0.16 -0.05 -0.06 -0.04 1.64 1.65 1pycA7 LEU 62 HG 0.47 -0.02 0.06 -0.04 1.64 2.11 1pycA7 LEU 62 HD13 0.21 -0.00 0.02 -0.04 0.93 1.12 1pycA7 LEU 62 HD23 0.04 0.02 0.02 -0.04 0.89 0.94 1pycA7 SER 63 H 0.11 0.19 0.21 -0.55 8.46 8.43 1pycA7 SER 63 HA 0.15 0.05 0.83 -0.75 4.49 4.77 1pycA7 SER 63 HB2 0.08 0.05 0.02 -0.04 3.95 4.05 1pycA7 SER 63 HB3 0.08 -0.15 0.01 -0.04 3.93 3.83 1pycA7 CYS 64 H 0.15 0.02 0.13 -0.55 8.50 8.25 1pycA7 CYS 64 HA 0.09 0.35 0.64 -0.75 4.58 4.90 1pycA7 CYS 64 HB2 0.02 -0.17 0.06 -0.04 2.97 2.84 1pycA7 CYS 64 HB3 -0.06 -0.06 0.05 -0.04 2.97 2.85 1pycA7 THR 65 H 0.01 0.37 0.28 -0.55 8.28 8.39 1pycA7 THR 65 HA 0.03 0.14 0.40 -0.75 4.39 4.21 1pycA7 THR 65 HB 0.01 0.05 0.09 -0.04 4.32 4.43 1pycA7 THR 65 HG23 0.03 0.08 0.06 -0.04 1.22 1.35 1pycA7 ILE 66 H -0.01 -0.01 0.01 -0.55 8.25 7.69 1pycA7 ILE 66 HA -0.01 0.25 0.80 -0.75 4.18 4.48 1pycA7 ILE 66 HB -0.02 -0.07 -0.08 -0.04 1.89 1.68 1pycA7 ILE 66 HG12 -0.04 0.14 0.04 -0.04 1.49 1.58 1pycA7 ILE 66 HG13 -0.05 -0.13 0.10 -0.04 1.21 1.08 1pycA7 ILE 66 HG23 -0.02 0.02 0.04 -0.04 0.93 0.93 1pycA7 ILE 66 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 1pycA7 CYS 67 H 0.01 -0.05 -0.23 -0.55 8.50 7.68 1pycA7 CYS 67 HA 0.02 0.07 0.24 -0.75 4.58 4.16 1pycA7 CYS 67 HB2 0.06 -0.10 0.09 -0.04 2.97 2.98 1pycA7 CYS 67 HB3 0.05 0.17 -0.01 -0.04 2.97 3.13 1pycA7 ARG 68 H 0.03 0.35 -0.34 -0.55 8.46 7.94 1pycA7 ARG 68 HA 0.03 0.14 0.63 -0.75 4.34 4.38 1pycA7 ARG 68 HB2 0.04 0.02 0.04 -0.04 1.90 1.96 1pycA7 ARG 68 HB3 0.03 0.05 -0.03 -0.04 1.80 1.81 1pycA7 ARG 68 HG2 0.02 0.03 -0.03 -0.04 1.67 1.65 1pycA7 ARG 68 HG3 0.03 0.02 0.06 -0.04 1.67 1.74 1pycA7 ARG 68 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.17 1pycA7 ARG 68 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 1pycA7 LYS 69 H 0.01 0.14 -0.35 -0.55 8.42 7.67 1pycA7 LYS 69 HA 0.01 0.11 0.45 -0.75 4.32 4.14 1pycA7 LYS 69 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 1pycA7 LYS 69 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1pycA7 LYS 69 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1pycA7 LYS 69 HG3 0.01 0.11 0.13 -0.04 1.46 1.67 1pycA7 LYS 69 HD2 -0.00 -0.05 0.10 -0.04 1.69 1.71 1pycA7 LYS 69 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 1pycA7 LYS 69 HE2 0.00 0.09 0.07 -0.04 2.99 3.12 1pycA7 LYS 69 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 1pycA7 ARG 70 H 0.01 0.29 -0.03 -0.55 8.46 8.18 1pycA7 ARG 70 HA 0.01 0.11 0.51 -0.75 4.34 4.20 1pycA7 ARG 70 HB2 0.01 -0.11 -0.06 -0.04 1.90 1.70 1pycA7 ARG 70 HB3 0.01 0.02 -0.06 -0.04 1.80 1.72 1pycA7 ARG 70 HG2 0.00 0.19 0.03 -0.04 1.67 1.86 1pycA7 ARG 70 HG3 0.00 -0.09 -0.07 -0.04 1.67 1.47 1pycA7 ARG 70 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1pycA7 ARG 70 HD3 0.00 0.04 -0.08 -0.04 3.22 3.14 1pycA7 LYS 71 H 0.01 0.11 -0.39 -0.55 8.42 7.60 1pycA7 LYS 71 HA 0.02 0.13 0.35 -0.75 4.32 4.06 1pycA7 LYS 71 HB2 0.01 0.09 -0.18 -0.04 1.87 1.75 1pycA7 LYS 71 HB3 0.01 0.08 0.24 -0.04 1.79 2.08 1pycA7 LYS 71 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1pycA7 LYS 71 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1pycA7 LYS 71 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1pycA7 LYS 71 HD3 0.02 0.09 0.05 -0.04 1.68 1.80 1pycA7 LYS 71 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1pycA7 LYS 71 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1pycA7 VAL 72 H 0.02 0.25 0.16 -0.55 8.24 8.11 1pycA7 VAL 72 HA 0.01 0.22 0.77 -0.75 4.13 4.39 1pycA7 VAL 72 HB 0.02 -0.01 0.00 -0.04 2.12 2.09 1pycA7 VAL 72 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1pycA7 VAL 72 HG23 0.02 -0.05 -0.10 -0.04 0.95 0.79 1pycA7 LYS 73 H 0.02 0.15 0.07 -0.55 8.42 8.11 1pycA7 LYS 73 HA 0.02 0.15 0.66 -0.75 4.32 4.41 1pycA7 LYS 73 HB2 0.02 0.03 0.08 -0.04 1.87 1.95 1pycA7 LYS 73 HB3 0.02 -0.07 0.16 -0.04 1.79 1.85 1pycA7 LYS 73 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 1pycA7 LYS 73 HG3 0.02 0.07 -0.19 -0.04 1.46 1.32 1pycA7 LYS 73 HD2 0.02 0.02 0.06 -0.04 1.69 1.74 1pycA7 LYS 73 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1pycA7 LYS 73 HE2 0.01 -0.07 -0.00 -0.04 2.99 2.89 1pycA7 LYS 73 HE3 0.01 0.11 0.02 -0.04 2.99 3.09 1pycA7 CYS 74 H 0.04 0.27 0.17 -0.55 8.50 8.43 1pycA7 CYS 74 HA 0.07 -0.03 0.66 -0.75 4.58 4.53 1pycA7 CYS 74 HB2 0.09 -0.01 0.10 -0.04 2.97 3.11 1pycA7 CYS 74 HB3 0.08 0.27 0.02 -0.04 2.97 3.30 1pycA7 ASP 75 H 0.11 -0.18 0.17 -0.55 8.40 7.95 1pycA7 ASP 75 HA 0.01 0.33 0.57 -0.75 4.63 4.78 1pycA7 ASP 75 HB2 0.06 -0.35 0.14 -0.04 2.71 2.52 1pycA7 ASP 75 HB3 0.01 0.17 -0.11 -0.04 2.70 2.73 1pycA7 LYS 76 H -0.01 -0.23 0.17 -0.55 8.42 7.80 1pycA7 LYS 76 HA -1.03 -0.08 0.31 -0.75 4.32 2.76 1pycA7 LYS 76 HB2 -0.24 0.15 -0.09 -0.04 1.87 1.65 1pycA7 LYS 76 HB3 -0.17 0.12 0.35 -0.04 1.79 2.05 1pycA7 LYS 76 HG2 -1.08 -0.09 -0.01 -0.04 1.46 0.24 1pycA7 LYS 76 HG3 -0.17 0.01 0.04 -0.04 1.46 1.30 1pycA7 LYS 76 HD2 -0.19 0.06 0.00 -0.04 1.69 1.52 1pycA7 LYS 76 HD3 -0.53 -0.07 -0.11 -0.04 1.68 0.94 1pycA7 LYS 76 HE2 -0.22 0.03 -0.03 -0.04 2.99 2.73 1pycA7 LYS 76 HE3 -0.23 -0.05 -0.03 -0.04 2.99 2.65 1pycA7 LEU 77 H 0.03 -0.19 -0.02 -0.55 8.37 7.65 1pycA7 LEU 77 HA -0.01 0.15 0.14 -0.75 4.35 3.88 1pycA7 LEU 77 HB2 0.08 -0.34 0.04 -0.04 1.64 1.39 1pycA7 LEU 77 HB3 0.07 0.13 -0.30 -0.04 1.64 1.50 1pycA7 LEU 77 HG 0.05 -0.26 0.01 -0.04 1.64 1.40 1pycA7 LEU 77 HD13 0.02 0.10 -0.14 -0.04 0.93 0.87 1pycA7 LEU 77 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1pycA7 ARG 78 H 0.07 -0.13 -0.35 -0.55 8.46 7.50 1pycA7 ARG 78 HA 0.02 0.10 0.23 -0.75 4.34 3.94 1pycA7 ARG 78 HB2 -0.03 0.25 0.27 -0.04 1.90 2.34 1pycA7 ARG 78 HB3 -0.04 -0.01 -0.00 -0.04 1.80 1.70 1pycA7 ARG 78 HG2 -0.07 -0.01 -0.25 -0.04 1.67 1.30 1pycA7 ARG 78 HG3 -0.06 0.02 -0.06 -0.04 1.67 1.54 1pycA7 ARG 78 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.13 1pycA7 ARG 78 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 1pycA7 PRO 79 HA -0.13 0.09 0.34 -0.51 4.44 4.23 1pycA7 PRO 79 HB2 -0.98 0.02 -0.01 -0.04 2.28 1.27 1pycA7 PRO 79 HB3 -0.26 0.07 0.08 -0.04 2.02 1.87 1pycA7 PRO 79 HG2 -0.26 -0.09 0.16 -0.04 2.03 1.81 1pycA7 PRO 79 HG3 -0.16 0.07 0.09 -0.04 2.03 2.00 1pycA7 PRO 79 HD2 -0.06 0.14 0.39 -0.04 3.68 4.10 1pycA7 PRO 79 HD3 -0.08 0.14 0.07 -0.04 3.65 3.74 1pycA7 HIS 80 H -0.16 0.28 0.11 -0.55 8.41 8.10 1pycA7 HIS 80 HA -0.03 0.18 0.90 -0.75 4.63 4.93 1pycA7 HIS 80 HB2 -0.02 0.05 -0.03 -0.04 3.26 3.22 1pycA7 HIS 80 HB3 -0.09 -0.06 0.03 -0.04 3.20 3.04 1pycA7 HIS 80 HD2 -0.02 0.05 -0.01 -0.04 6.97 6.94 1pycA7 HIS 80 HE1 -0.06 0.06 -0.07 -0.04 7.75 7.63 1pycA7 CYS 81 H 0.09 0.13 0.16 -0.55 8.50 8.33 1pycA7 CYS 81 HA 0.13 0.21 0.43 -0.75 4.58 4.60 1pycA7 CYS 81 HB2 0.14 0.01 0.26 -0.04 2.97 3.33 1pycA7 CYS 81 HB3 0.33 0.01 0.17 -0.04 2.97 3.45 1pycA7 GLN 82 H 0.06 0.19 0.17 -0.55 8.47 8.34 1pycA7 GLN 82 HA 0.04 0.16 0.26 -0.75 4.36 4.06 1pycA7 GLN 82 HB2 0.03 0.01 0.09 -0.04 2.15 2.24 1pycA7 GLN 82 HB3 0.02 0.09 0.09 -0.04 2.02 2.19 1pycA7 GLN 82 HG2 0.03 0.07 0.02 -0.04 2.40 2.48 1pycA7 GLN 82 HG3 0.04 -0.10 0.08 -0.04 2.39 2.36 1pycA7 GLN 82 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.90 1pycA7 GLN 82 HE22 0.02 0.07 -0.01 -0.04 7.69 7.72 1pycA7 GLN 83 H 0.04 -0.05 -0.28 -0.55 8.47 7.63 1pycA7 GLN 83 HA 0.01 0.25 0.73 -0.75 4.36 4.60 1pycA7 GLN 83 HB2 0.02 0.08 0.03 -0.04 2.15 2.24 1pycA7 GLN 83 HB3 0.01 -0.15 0.06 -0.04 2.02 1.89 1pycA7 GLN 83 HG2 -0.00 -0.04 -0.25 -0.04 2.40 2.07 1pycA7 GLN 83 HG3 0.01 0.10 -0.02 -0.04 2.39 2.43 1pycA7 GLN 83 HE21 0.01 0.07 -0.06 -0.04 6.97 6.94 1pycA7 GLN 83 HE22 0.00 0.02 -0.11 -0.04 7.69 7.57 1pycA7 CYS 84 H 0.00 0.06 -0.05 -0.55 8.50 7.96 1pycA7 CYS 84 HA -0.02 0.03 0.26 -0.75 4.58 4.10 1pycA7 CYS 84 HB2 -0.09 -0.14 -0.42 -0.04 2.97 2.28 1pycA7 CYS 84 HB3 -0.07 0.12 -0.10 -0.04 2.97 2.88 1pycA7 THR 85 H 0.03 0.41 -0.28 -0.55 8.28 7.89 1pycA7 THR 85 HA 0.02 0.09 0.68 -0.75 4.39 4.43 1pycA7 THR 85 HB 0.04 0.04 -0.10 -0.04 4.32 4.26 1pycA7 THR 85 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 1pycA7 LYS 86 H 0.02 0.10 -0.37 -0.55 8.42 7.61 1pycA7 LYS 86 HA 0.01 0.11 0.39 -0.75 4.32 4.07 1pycA7 LYS 86 HB2 0.01 0.15 0.16 -0.04 1.87 2.15 1pycA7 LYS 86 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 1pycA7 LYS 86 HG2 0.02 -0.08 0.02 -0.04 1.46 1.38 1pycA7 LYS 86 HG3 0.01 0.04 0.09 -0.04 1.46 1.56 1pycA7 LYS 86 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1pycA7 LYS 86 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1pycA7 LYS 86 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1pycA7 LYS 86 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1pycA7 THR 87 H 0.00 0.15 0.03 -0.55 8.28 7.91 1pycA7 THR 87 HA 0.01 0.25 0.79 -0.75 4.39 4.68 1pycA7 THR 87 HB 0.01 0.03 0.01 -0.04 4.32 4.32 1pycA7 THR 87 HG23 0.00 0.01 -0.09 -0.04 1.22 1.09 1pycA7 GLY 88 H 0.00 0.01 -0.36 -0.55 8.43 7.53 1pycA7 GLY 88 HA2 -0.01 0.12 0.26 -0.51 4.01 3.88 1pycA7 GLY 88 HA3 0.00 0.19 0.49 -0.51 4.01 4.18 1pycA7 VAL 89 H 0.00 0.09 0.07 -0.55 8.24 7.85 1pycA7 VAL 89 HA 0.21 0.24 0.93 -0.75 4.13 4.75 1pycA7 VAL 89 HB -0.20 -0.06 0.12 -0.04 2.12 1.93 1pycA7 VAL 89 HG13 0.02 0.03 -0.20 -0.04 0.97 0.78 1pycA7 VAL 89 HG23 -0.05 -0.02 -0.05 -0.04 0.95 0.78 1pycA7 ALA 90 H -0.01 0.32 -0.31 -0.55 8.40 7.86 1pycA7 ALA 90 HA -0.27 0.07 0.31 -0.75 4.34 3.69 1pycA7 ALA 90 HB3 -0.71 0.03 0.02 -0.04 1.41 0.71 1pycA7 HIS 91 H 0.31 0.08 -0.23 -0.55 8.41 8.02 1pycA7 HIS 91 HA 0.07 0.12 0.41 -0.75 4.63 4.48 1pycA7 HIS 91 HB2 0.01 0.05 -0.04 -0.04 3.26 3.24 1pycA7 HIS 91 HB3 -0.03 0.03 0.07 -0.04 3.20 3.23 1pycA7 HIS 91 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 1pycA7 HIS 91 HE1 -0.04 0.08 0.13 -0.04 7.75 7.87 1pycA7 LEU 92 H -0.71 0.03 -0.31 -0.55 8.37 6.83 1pycA7 LEU 92 HA -0.13 0.22 0.68 -0.75 4.35 4.36 1pycA7 LEU 92 HB2 -0.28 -0.00 0.01 -0.04 1.64 1.32 1pycA7 LEU 92 HB3 -0.18 0.01 0.15 -0.04 1.64 1.58 1pycA7 LEU 92 HG -1.32 -0.06 0.00 -0.04 1.64 0.22 1pycA7 LEU 92 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 1pycA7 LEU 92 HD23 -0.21 0.01 -0.17 -0.04 0.89 0.47 1pycA7 CYS 93 H -0.17 0.22 -0.92 -0.55 8.50 7.08 1pycA7 CYS 93 HA -0.08 -0.02 1.01 -0.75 4.58 4.74 1pycA7 CYS 93 HB2 -0.12 0.07 -0.17 -0.04 2.97 2.71 1pycA7 CYS 93 HB3 -0.16 -0.01 0.17 -0.04 2.97 2.93 1pycA7 HIS 94 H 0.02 0.17 0.19 -0.55 8.41 8.25 1pycA7 HIS 94 HA -0.31 0.15 0.92 -0.75 4.63 4.64 1pycA7 HIS 94 HB2 -0.07 -0.05 0.02 -0.04 3.26 3.13 1pycA7 HIS 94 HB3 -0.07 0.19 -0.01 -0.04 3.20 3.26 1pycA7 HIS 94 HD2 -0.02 0.00 0.02 -0.04 6.97 6.93 1pycA7 HIS 94 HE1 -0.03 -0.03 0.09 -0.04 7.75 7.74 1pycA7 TYR 95 H -0.40 0.17 0.14 -0.55 8.29 7.66 1pycA7 TYR 95 HA 0.07 0.08 0.59 -0.75 4.56 4.54 1pycA7 TYR 95 HB2 0.04 0.08 -0.08 -0.04 3.06 3.07 1pycA7 TYR 95 HB3 0.08 0.05 -0.08 -0.04 2.98 3.00 1pycA7 TYR 95 HD2 0.02 0.05 -0.16 -0.04 7.15 7.01 1pycA7 TYR 95 HE2 0.00 0.02 0.05 -0.04 6.85 6.89 1pycA7 MET 96 H 0.21 0.30 0.19 -0.55 8.47 8.63 1pycA7 MET 96 HA 0.11 0.08 0.40 -0.75 4.52 4.35 1pycA7 MET 96 HB2 0.14 -0.01 0.08 -0.04 2.15 2.32 1pycA7 MET 96 HB3 0.10 -0.01 0.06 -0.04 2.03 2.14 1pycA7 MET 96 HG2 0.07 -0.01 -0.00 -0.04 2.63 2.65 1pycA7 MET 96 HG3 0.11 0.11 0.07 -0.04 2.56 2.81 1pycA7 MET 96 HE3 0.05 0.01 -0.11 -0.04 2.10 2.01 1pycA7 GLU 97 H 0.10 0.13 0.13 -0.55 8.60 8.42 1pycA7 GLU 97 HA 0.11 0.04 0.35 -0.75 4.29 4.04 1pycA7 GLU 97 HB2 0.46 0.14 0.24 -0.04 2.09 2.88 1pycA7 GLU 97 HB3 0.34 -0.15 0.18 -0.04 1.99 2.32 1pycA7 GLU 97 HG2 0.20 0.02 0.02 -0.04 2.34 2.53 1pycA7 GLU 97 HG3 0.14 0.03 0.04 -0.04 2.34 2.50 1pycA7 GLN 98 H 0.10 0.12 0.22 -0.55 8.47 8.37 1pycA7 GLN 98 HA -0.66 0.07 0.30 -0.75 4.36 3.31 1pycA7 GLN 98 HB2 -0.04 0.16 0.21 -0.04 2.15 2.44 1pycA7 GLN 98 HB3 -0.17 -0.01 0.15 -0.04 2.02 1.95 1pycA7 GLN 98 HG2 -0.11 -0.02 -0.06 -0.04 2.40 2.17 1pycA7 GLN 98 HG3 0.09 0.10 -0.54 -0.04 2.39 2.00 1pycA7 GLN 98 HE21 -0.02 0.03 0.00 -0.04 6.97 6.95 1pycA7 GLN 98 HE22 0.13 -0.02 0.03 -0.04 7.69 7.79 1pycA7 THR 99 H -0.03 -0.18 0.06 -0.55 8.28 7.58 1pycA7 THR 99 HA -0.04 0.25 0.84 -0.75 4.39 4.68 1pycA7 THR 99 HB 0.04 0.06 -0.08 -0.04 4.32 4.31 1pycA7 THR 99 HG23 0.18 -0.03 -0.05 -0.04 1.22 1.28 1pycA7 TRP 100 H 0.04 -0.22 0.06 -0.55 7.97 7.31 1pycA7 TRP 100 HA 0.01 0.21 0.44 -0.75 4.62 4.52 1pycA7 TRP 100 HB2 0.00 0.08 0.07 -0.04 3.23 3.34 1pycA7 TRP 100 HB3 0.01 0.03 0.06 -0.04 3.23 3.28 1pycA7 TRP 100 HD1 0.02 -0.06 0.13 -0.04 7.22 7.26 1pycA7 TRP 100 HE1 0.02 0.06 0.12 -0.04 10.20 10.36 1pycA7 TRP 100 HE3 -0.00 0.03 0.02 -0.04 7.59 7.59 1pycA7 TRP 100 HZ2 -0.02 0.01 0.05 -0.04 7.44 7.44 1pycA7 TRP 100 HZ3 -0.02 0.03 0.01 -0.04 7.13 7.12 1pycA7 TRP 100 HH2 -0.04 0.04 0.03 -0.04 7.19 7.18