============================================================================= 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 -10.475 -2.868 -0.316 -99.200 -91.000 HIS 32 0.900 -10.725 3.699 -7.641 -99.200 -91.000 HIS 35 0.900 -6.859 -4.772 -8.493 -99.200 -91.000 TYR 36 0.840 -1.695 -5.598 -3.062 -99.200 -91.000 TRP 41 1.040 8.861 -9.762 -11.983 -99.200 -91.000 TRP6 41 1.020 10.980 -8.772 -12.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA8 ILE 60 HA -0.02 -0.01 0.12 -0.75 4.18 3.52 1pycA8 ILE 60 HB -0.01 -0.03 0.04 -0.04 1.89 1.85 1pycA8 ILE 60 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.42 1pycA8 ILE 60 HG13 -0.03 0.04 0.02 -0.04 1.21 1.20 1pycA8 ILE 60 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1pycA8 ILE 60 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.82 1pycA8 PRO 61 HA 0.04 0.09 0.64 -0.51 4.44 4.70 1pycA8 PRO 61 HB2 0.07 -0.01 0.02 -0.04 2.28 2.31 1pycA8 PRO 61 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 1pycA8 PRO 61 HG2 0.01 0.01 0.06 -0.04 2.03 2.08 1pycA8 PRO 61 HG3 0.01 0.01 0.03 -0.04 2.03 2.05 1pycA8 PRO 61 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1pycA8 PRO 61 HD3 -0.00 0.07 0.09 -0.04 3.65 3.76 1pycA8 LEU 62 H 0.03 0.14 -0.06 -0.55 8.37 7.93 1pycA8 LEU 62 HA 0.10 0.14 0.52 -0.75 4.35 4.36 1pycA8 LEU 62 HB2 0.03 -0.02 -0.08 -0.04 1.64 1.53 1pycA8 LEU 62 HB3 0.16 -0.06 0.00 -0.04 1.64 1.70 1pycA8 LEU 62 HG 0.07 -0.00 -0.04 -0.04 1.64 1.62 1pycA8 LEU 62 HD13 0.11 -0.04 -0.28 -0.04 0.93 0.68 1pycA8 LEU 62 HD23 0.16 0.04 -0.11 -0.04 0.89 0.94 1pycA8 SER 63 H 0.12 0.34 0.28 -0.55 8.46 8.66 1pycA8 SER 63 HA 0.18 0.01 0.72 -0.75 4.49 4.65 1pycA8 SER 63 HB2 0.07 -0.13 0.07 -0.04 3.95 3.92 1pycA8 SER 63 HB3 0.06 0.15 -0.08 -0.04 3.93 4.02 1pycA8 CYS 64 H 0.14 -0.00 0.17 -0.55 8.50 8.26 1pycA8 CYS 64 HA -0.04 0.39 0.59 -0.75 4.58 4.76 1pycA8 CYS 64 HB2 -0.25 -0.02 0.11 -0.04 2.97 2.77 1pycA8 CYS 64 HB3 -0.32 0.04 -0.04 -0.04 2.97 2.61 1pycA8 THR 65 H -0.07 0.36 0.33 -0.55 8.28 8.35 1pycA8 THR 65 HA -0.02 0.17 0.23 -0.75 4.39 4.01 1pycA8 THR 65 HB -0.02 0.03 0.16 -0.04 4.32 4.44 1pycA8 THR 65 HG23 -0.01 0.09 0.14 -0.04 1.22 1.40 1pycA8 ILE 66 H -0.06 -0.02 -0.13 -0.55 8.25 7.49 1pycA8 ILE 66 HA -0.03 0.27 0.83 -0.75 4.18 4.50 1pycA8 ILE 66 HB -0.05 -0.02 -0.11 -0.04 1.89 1.67 1pycA8 ILE 66 HG12 -0.10 0.04 -0.04 -0.04 1.49 1.34 1pycA8 ILE 66 HG13 -0.07 0.10 -0.06 -0.04 1.21 1.13 1pycA8 ILE 66 HG23 -0.03 0.03 0.04 -0.04 0.93 0.93 1pycA8 ILE 66 HD13 -0.12 -0.05 -0.12 -0.04 0.88 0.55 1pycA8 CYS 67 H -0.02 -0.02 -0.18 -0.55 8.50 7.73 1pycA8 CYS 67 HA -0.00 0.11 0.45 -0.75 4.58 4.38 1pycA8 CYS 67 HB2 0.03 -0.06 0.10 -0.04 2.97 3.00 1pycA8 CYS 67 HB3 0.02 0.24 -0.06 -0.04 2.97 3.13 1pycA8 ARG 68 H -0.00 0.25 -0.29 -0.55 8.46 7.87 1pycA8 ARG 68 HA 0.01 0.13 0.57 -0.75 4.34 4.29 1pycA8 ARG 68 HB2 0.01 0.04 0.00 -0.04 1.90 1.91 1pycA8 ARG 68 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 1pycA8 ARG 68 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.57 1pycA8 ARG 68 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 1pycA8 ARG 68 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1pycA8 ARG 68 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1pycA8 LYS 69 H -0.01 -0.01 -0.56 -0.55 8.42 7.28 1pycA8 LYS 69 HA -0.01 0.10 0.43 -0.75 4.32 4.09 1pycA8 LYS 69 HB2 -0.02 0.14 0.20 -0.04 1.87 2.15 1pycA8 LYS 69 HB3 -0.01 0.04 0.15 -0.04 1.79 1.93 1pycA8 LYS 69 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 1pycA8 LYS 69 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.46 1pycA8 LYS 69 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1pycA8 LYS 69 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 1pycA8 LYS 69 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1pycA8 LYS 69 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1pycA8 ARG 70 H -0.01 0.30 -0.07 -0.55 8.46 8.13 1pycA8 ARG 70 HA -0.01 0.10 0.52 -0.75 4.34 4.20 1pycA8 ARG 70 HB2 -0.00 -0.01 -0.26 -0.04 1.90 1.59 1pycA8 ARG 70 HB3 -0.00 0.00 -0.01 -0.04 1.80 1.75 1pycA8 ARG 70 HG2 -0.01 0.16 0.08 -0.04 1.67 1.86 1pycA8 ARG 70 HG3 -0.01 -0.07 -0.05 -0.04 1.67 1.50 1pycA8 ARG 70 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1pycA8 ARG 70 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1pycA8 LYS 71 H -0.00 0.10 -0.43 -0.55 8.42 7.54 1pycA8 LYS 71 HA 0.00 0.07 0.37 -0.75 4.32 4.02 1pycA8 LYS 71 HB2 0.00 0.06 -0.12 -0.04 1.87 1.77 1pycA8 LYS 71 HB3 0.00 0.08 0.35 -0.04 1.79 2.18 1pycA8 LYS 71 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 1pycA8 LYS 71 HG3 0.00 -0.01 0.00 -0.04 1.46 1.42 1pycA8 LYS 71 HD2 0.00 -0.00 0.02 -0.04 1.69 1.68 1pycA8 LYS 71 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1pycA8 LYS 71 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1pycA8 LYS 71 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1pycA8 VAL 72 H 0.01 0.66 0.32 -0.55 8.24 8.68 1pycA8 VAL 72 HA 0.01 0.14 0.60 -0.75 4.13 4.13 1pycA8 VAL 72 HB 0.01 0.02 0.00 -0.04 2.12 2.11 1pycA8 VAL 72 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 1pycA8 VAL 72 HG23 0.00 -0.06 -0.08 -0.04 0.95 0.78 1pycA8 LYS 73 H 0.01 0.15 0.12 -0.55 8.42 8.14 1pycA8 LYS 73 HA 0.02 0.11 0.67 -0.75 4.32 4.36 1pycA8 LYS 73 HB2 0.01 -0.03 0.11 -0.04 1.87 1.93 1pycA8 LYS 73 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 1pycA8 LYS 73 HG2 0.02 0.11 0.08 -0.04 1.46 1.63 1pycA8 LYS 73 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 1pycA8 LYS 73 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1pycA8 LYS 73 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1pycA8 LYS 73 HE2 0.01 0.12 0.01 -0.04 2.99 3.09 1pycA8 LYS 73 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 1pycA8 CYS 74 H 0.04 0.21 0.21 -0.55 8.50 8.40 1pycA8 CYS 74 HA 0.05 -0.01 0.63 -0.75 4.58 4.50 1pycA8 CYS 74 HB2 0.08 0.01 0.20 -0.04 2.97 3.23 1pycA8 CYS 74 HB3 0.08 0.34 0.13 -0.04 2.97 3.47 1pycA8 ASP 75 H 0.09 -0.20 0.24 -0.55 8.40 7.98 1pycA8 ASP 75 HA 0.01 0.33 0.72 -0.75 4.63 4.94 1pycA8 ASP 75 HB2 0.05 -0.27 0.13 -0.04 2.71 2.58 1pycA8 ASP 75 HB3 0.01 0.13 -0.00 -0.04 2.70 2.81 1pycA8 LYS 76 H 0.05 -0.24 0.15 -0.55 8.42 7.82 1pycA8 LYS 76 HA -0.54 -0.03 0.25 -0.75 4.32 3.24 1pycA8 LYS 76 HB2 -0.27 0.04 -0.15 -0.04 1.87 1.46 1pycA8 LYS 76 HB3 -0.19 0.18 0.17 -0.04 1.79 1.91 1pycA8 LYS 76 HG2 -0.42 -0.00 -0.02 -0.04 1.46 0.97 1pycA8 LYS 76 HG3 -1.42 -0.11 -0.07 -0.04 1.46 -0.17 1pycA8 LYS 76 HD2 -0.27 0.04 -0.11 -0.04 1.69 1.31 1pycA8 LYS 76 HD3 -0.18 0.20 -0.02 -0.04 1.68 1.64 1pycA8 LYS 76 HE2 -0.17 -0.01 -0.05 -0.04 2.99 2.73 1pycA8 LYS 76 HE3 -0.21 -0.08 -0.10 -0.04 2.99 2.55 1pycA8 LEU 77 H 0.05 -0.15 -0.09 -0.55 8.37 7.62 1pycA8 LEU 77 HA -0.03 0.20 0.77 -0.75 4.35 4.53 1pycA8 LEU 77 HB2 0.03 0.11 -0.05 -0.04 1.64 1.69 1pycA8 LEU 77 HB3 -0.01 0.13 -0.04 -0.04 1.64 1.68 1pycA8 LEU 77 HG 0.02 -0.32 0.00 -0.04 1.64 1.30 1pycA8 LEU 77 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 1pycA8 LEU 77 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.69 1pycA8 ARG 78 H -0.02 0.14 0.09 -0.55 8.46 8.12 1pycA8 ARG 78 HA 0.05 0.26 0.65 -0.75 4.34 4.54 1pycA8 ARG 78 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 1pycA8 ARG 78 HB3 -0.01 0.00 -0.03 -0.04 1.80 1.73 1pycA8 ARG 78 HG2 0.00 -0.01 0.00 -0.04 1.67 1.62 1pycA8 ARG 78 HG3 0.04 0.02 0.01 -0.04 1.67 1.71 1pycA8 ARG 78 HD2 -0.06 -0.00 -0.37 -0.04 3.22 2.76 1pycA8 ARG 78 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.12 1pycA8 PRO 79 HA 0.01 0.04 0.41 -0.51 4.44 4.39 1pycA8 PRO 79 HB2 -0.09 0.04 0.01 -0.04 2.28 2.19 1pycA8 PRO 79 HB3 -0.07 0.03 0.10 -0.04 2.02 2.04 1pycA8 PRO 79 HG2 -1.16 -0.09 0.16 -0.04 2.03 0.90 1pycA8 PRO 79 HG3 -0.27 0.05 0.09 -0.04 2.03 1.85 1pycA8 PRO 79 HD2 -0.24 0.14 0.52 -0.04 3.68 4.06 1pycA8 PRO 79 HD3 -0.13 0.08 -0.12 -0.04 3.65 3.44 1pycA8 HIS 80 H -0.62 0.11 0.05 -0.55 8.41 7.41 1pycA8 HIS 80 HA -0.02 0.16 0.70 -0.75 4.63 4.72 1pycA8 HIS 80 HB2 -0.02 0.04 -0.21 -0.04 3.26 3.04 1pycA8 HIS 80 HB3 -0.07 -0.07 0.02 -0.04 3.20 3.04 1pycA8 HIS 80 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.91 1pycA8 HIS 80 HE1 0.00 0.04 0.00 -0.04 7.75 7.75 1pycA8 CYS 81 H 0.09 0.00 0.14 -0.55 8.50 8.18 1pycA8 CYS 81 HA 0.11 0.26 0.58 -0.75 4.58 4.77 1pycA8 CYS 81 HB2 0.14 -0.10 0.25 -0.04 2.97 3.22 1pycA8 CYS 81 HB3 0.29 0.12 0.15 -0.04 2.97 3.49 1pycA8 GLN 82 H 0.05 0.18 0.15 -0.55 8.47 8.30 1pycA8 GLN 82 HA 0.04 0.14 0.22 -0.75 4.36 4.00 1pycA8 GLN 82 HB2 0.02 0.00 0.04 -0.04 2.15 2.17 1pycA8 GLN 82 HB3 0.02 0.08 0.04 -0.04 2.02 2.12 1pycA8 GLN 82 HG2 0.02 0.07 0.02 -0.04 2.40 2.47 1pycA8 GLN 82 HG3 0.02 -0.09 0.08 -0.04 2.39 2.37 1pycA8 GLN 82 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1pycA8 GLN 82 HE22 0.01 0.06 -0.01 -0.04 7.69 7.71 1pycA8 GLN 83 H 0.03 -0.01 -0.24 -0.55 8.47 7.69 1pycA8 GLN 83 HA 0.00 0.22 0.63 -0.75 4.36 4.46 1pycA8 GLN 83 HB2 0.01 0.10 0.06 -0.04 2.15 2.27 1pycA8 GLN 83 HB3 -0.00 -0.15 0.06 -0.04 2.02 1.89 1pycA8 GLN 83 HG2 -0.02 -0.05 -0.21 -0.04 2.40 2.09 1pycA8 GLN 83 HG3 -0.01 0.08 -0.01 -0.04 2.39 2.42 1pycA8 GLN 83 HE21 -0.03 -0.06 -0.15 -0.04 6.97 6.69 1pycA8 GLN 83 HE22 -0.01 0.06 -0.18 -0.04 7.69 7.51 1pycA8 CYS 84 H -0.02 0.09 -0.06 -0.55 8.50 7.96 1pycA8 CYS 84 HA -0.06 0.03 0.36 -0.75 4.58 4.15 1pycA8 CYS 84 HB2 -0.11 0.10 -0.19 -0.04 2.97 2.73 1pycA8 CYS 84 HB3 -0.15 -0.10 -0.04 -0.04 2.97 2.64 1pycA8 THR 85 H 0.03 0.30 -0.44 -0.55 8.28 7.62 1pycA8 THR 85 HA 0.04 0.09 0.75 -0.75 4.39 4.51 1pycA8 THR 85 HB 0.05 0.05 -0.07 -0.04 4.32 4.32 1pycA8 THR 85 HG23 0.11 0.01 -0.07 -0.04 1.22 1.22 1pycA8 LYS 86 H 0.01 0.21 -0.25 -0.55 8.42 7.84 1pycA8 LYS 86 HA 0.01 0.09 0.38 -0.75 4.32 4.05 1pycA8 LYS 86 HB2 0.00 0.16 0.23 -0.04 1.87 2.22 1pycA8 LYS 86 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1pycA8 LYS 86 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1pycA8 LYS 86 HG3 0.02 0.00 0.07 -0.04 1.46 1.51 1pycA8 LYS 86 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1pycA8 LYS 86 HD3 0.01 0.04 0.08 -0.04 1.68 1.77 1pycA8 LYS 86 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1pycA8 LYS 86 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1pycA8 THR 87 H -0.02 0.13 0.06 -0.55 8.28 7.90 1pycA8 THR 87 HA -0.00 0.24 0.76 -0.75 4.39 4.64 1pycA8 THR 87 HB -0.01 0.04 0.01 -0.04 4.32 4.31 1pycA8 THR 87 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.04 1pycA8 GLY 88 H -0.04 -0.04 -0.38 -0.55 8.43 7.42 1pycA8 GLY 88 HA2 -0.06 0.13 0.24 -0.51 4.01 3.82 1pycA8 GLY 88 HA3 -0.00 0.21 0.51 -0.51 4.01 4.22 1pycA8 VAL 89 H -0.12 0.15 0.09 -0.55 8.24 7.81 1pycA8 VAL 89 HA -0.58 0.21 0.94 -0.75 4.13 3.95 1pycA8 VAL 89 HB -0.74 -0.15 0.16 -0.04 2.12 1.34 1pycA8 VAL 89 HG13 -0.11 0.06 -0.18 -0.04 0.97 0.70 1pycA8 VAL 89 HG23 -0.18 -0.01 0.01 -0.04 0.95 0.74 1pycA8 ALA 90 H -0.20 0.33 -0.24 -0.55 8.40 7.74 1pycA8 ALA 90 HA -0.26 0.04 0.46 -0.75 4.34 3.82 1pycA8 ALA 90 HB3 -0.61 0.05 0.06 -0.04 1.41 0.86 1pycA8 HIS 91 H -0.16 0.03 -0.23 -0.55 8.41 7.50 1pycA8 HIS 91 HA -0.05 0.13 0.36 -0.75 4.63 4.32 1pycA8 HIS 91 HB2 -0.02 0.06 -0.03 -0.04 3.26 3.23 1pycA8 HIS 91 HB3 -0.05 0.04 0.08 -0.04 3.20 3.23 1pycA8 HIS 91 HD2 -0.02 0.04 -0.15 -0.04 6.97 6.79 1pycA8 HIS 91 HE1 -0.04 0.17 0.08 -0.04 7.75 7.91 1pycA8 LEU 92 H -0.95 -0.01 -0.25 -0.55 8.37 6.61 1pycA8 LEU 92 HA -0.06 0.24 0.75 -0.75 4.35 4.52 1pycA8 LEU 92 HB2 -0.27 -0.02 0.00 -0.04 1.64 1.31 1pycA8 LEU 92 HB3 -0.11 -0.05 0.07 -0.04 1.64 1.51 1pycA8 LEU 92 HG -0.07 -0.03 -0.06 -0.04 1.64 1.44 1pycA8 LEU 92 HD13 -0.19 -0.01 0.00 -0.04 0.93 0.69 1pycA8 LEU 92 HD23 0.02 0.02 -0.00 -0.04 0.89 0.89 1pycA8 CYS 93 H -0.35 0.13 -0.73 -0.55 8.50 7.00 1pycA8 CYS 93 HA -0.26 -0.18 0.45 -0.75 4.58 3.83 1pycA8 CYS 93 HB2 -0.21 -0.01 0.16 -0.04 2.97 2.86 1pycA8 CYS 93 HB3 -0.26 0.08 0.32 -0.04 2.97 3.07 1pycA8 HIS 94 H -0.23 0.12 0.39 -0.55 8.41 8.15 1pycA8 HIS 94 HA -0.41 0.13 0.60 -0.75 4.63 4.20 1pycA8 HIS 94 HB2 -0.10 -0.05 0.03 -0.04 3.26 3.11 1pycA8 HIS 94 HB3 -0.08 0.10 -0.07 -0.04 3.20 3.10 1pycA8 HIS 94 HD2 -0.05 0.00 -0.23 -0.04 6.97 6.65 1pycA8 HIS 94 HE1 0.00 -0.06 0.00 -0.04 7.75 7.65 1pycA8 TYR 95 H -0.54 0.25 0.14 -0.55 8.29 7.60 1pycA8 TYR 95 HA 0.05 0.24 0.89 -0.75 4.56 4.98 1pycA8 TYR 95 HB2 0.05 0.07 -0.20 -0.04 3.06 2.94 1pycA8 TYR 95 HB3 0.04 0.02 -0.28 -0.04 2.98 2.71 1pycA8 TYR 95 HD2 0.04 -0.03 -0.10 -0.04 7.15 7.01 1pycA8 TYR 95 HE2 0.02 -0.05 0.02 -0.04 6.85 6.79 1pycA8 MET 96 H 0.14 0.39 0.23 -0.55 8.47 8.68 1pycA8 MET 96 HA 0.10 0.10 0.69 -0.75 4.52 4.65 1pycA8 MET 96 HB2 0.03 -0.09 0.06 -0.04 2.15 2.11 1pycA8 MET 96 HB3 0.04 0.10 -0.28 -0.04 2.03 1.84 1pycA8 MET 96 HG2 0.03 -0.00 -0.10 -0.04 2.63 2.52 1pycA8 MET 96 HG3 0.01 0.04 -0.20 -0.04 2.56 2.37 1pycA8 MET 96 HE3 -0.02 -0.01 -0.04 -0.04 2.10 2.00 1pycA8 GLU 97 H 0.07 0.11 0.12 -0.55 8.60 8.36 1pycA8 GLU 97 HA 0.11 -0.10 0.44 -0.75 4.29 3.98 1pycA8 GLU 97 HB2 -0.02 -0.01 -0.12 -0.04 2.09 1.90 1pycA8 GLU 97 HB3 -0.05 0.20 0.19 -0.04 1.99 2.30 1pycA8 GLU 97 HG2 -0.26 0.06 0.01 -0.04 2.34 2.11 1pycA8 GLU 97 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.17 1pycA8 GLN 98 H 0.16 0.02 0.18 -0.55 8.47 8.29 1pycA8 GLN 98 HA 0.30 0.28 0.78 -0.75 4.36 4.97 1pycA8 GLN 98 HB2 0.07 0.06 0.11 -0.04 2.15 2.35 1pycA8 GLN 98 HB3 0.12 0.05 -0.10 -0.04 2.02 2.04 1pycA8 GLN 98 HG2 0.09 -0.12 -0.06 -0.04 2.40 2.26 1pycA8 GLN 98 HG3 0.06 0.03 -0.18 -0.04 2.39 2.27 1pycA8 GLN 98 HE21 0.03 0.00 -0.06 -0.04 6.97 6.90 1pycA8 GLN 98 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1pycA8 THR 99 H 0.21 -0.12 0.13 -0.55 8.28 7.95 1pycA8 THR 99 HA 0.04 0.24 0.62 -0.75 4.39 4.54 1pycA8 THR 99 HB 0.07 -0.01 0.06 -0.04 4.32 4.39 1pycA8 THR 99 HG23 0.11 -0.03 -0.00 -0.04 1.22 1.25 1pycA8 TRP 100 H 0.52 -0.06 -0.27 -0.55 7.97 7.61 1pycA8 TRP 100 HA 0.01 0.14 0.27 -0.75 4.62 4.27 1pycA8 TRP 100 HB2 0.01 0.05 0.02 -0.04 3.23 3.26 1pycA8 TRP 100 HB3 0.01 -0.05 -0.00 -0.04 3.23 3.15 1pycA8 TRP 100 HD1 0.01 -0.23 -0.40 -0.04 7.22 6.56 1pycA8 TRP 100 HE1 0.01 0.11 0.01 -0.04 10.20 10.29 1pycA8 TRP 100 HE3 0.01 -0.01 -0.01 -0.04 7.59 7.53 1pycA8 TRP 100 HZ2 0.01 0.03 -0.00 -0.04 7.44 7.44 1pycA8 TRP 100 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.08 1pycA8 TRP 100 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15