============================================================================= 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 -9.496 -3.867 -2.387 -99.200 -91.000 HIS 32 0.900 -11.527 3.144 -7.713 -99.200 -91.000 HIS 35 0.900 -7.019 -4.707 -8.987 -99.200 -91.000 TYR 36 0.840 -1.757 -5.687 -2.887 -99.200 -91.000 TRP 41 1.040 2.162 -13.026 -15.325 -99.200 -91.000 TRP6 41 1.020 2.651 -13.134 -17.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA10 ILE 60 HA 0.01 -0.04 0.14 -0.75 4.18 3.54 1pycA10 ILE 60 HB 0.02 0.08 0.01 -0.04 1.89 1.96 1pycA10 ILE 60 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 1pycA10 ILE 60 HG13 0.03 -0.04 -0.43 -0.04 1.21 0.73 1pycA10 ILE 60 HG23 0.02 -0.01 0.01 -0.04 0.93 0.90 1pycA10 ILE 60 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 1pycA10 PRO 61 HA 0.01 0.08 0.74 -0.51 4.44 4.76 1pycA10 PRO 61 HB2 0.02 0.04 -0.06 -0.04 2.28 2.23 1pycA10 PRO 61 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1pycA10 PRO 61 HG2 0.02 -0.02 0.07 -0.04 2.03 2.07 1pycA10 PRO 61 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1pycA10 PRO 61 HD2 0.02 0.09 0.18 -0.04 3.68 3.92 1pycA10 PRO 61 HD3 0.01 0.13 0.06 -0.04 3.65 3.80 1pycA10 LEU 62 H 0.02 0.12 0.10 -0.55 8.37 8.06 1pycA10 LEU 62 HA 0.05 0.07 0.35 -0.75 4.35 4.06 1pycA10 LEU 62 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1pycA10 LEU 62 HB3 0.08 -0.02 -0.07 -0.04 1.64 1.58 1pycA10 LEU 62 HG 0.03 -0.04 -0.03 -0.04 1.64 1.56 1pycA10 LEU 62 HD13 0.07 0.03 -0.16 -0.04 0.93 0.83 1pycA10 LEU 62 HD23 0.03 0.03 -0.02 -0.04 0.89 0.88 1pycA10 SER 63 H 0.08 0.23 0.24 -0.55 8.46 8.47 1pycA10 SER 63 HA 0.16 0.05 0.91 -0.75 4.49 4.84 1pycA10 SER 63 HB2 0.05 0.07 0.01 -0.04 3.95 4.04 1pycA10 SER 63 HB3 0.05 -0.18 0.07 -0.04 3.93 3.83 1pycA10 CYS 64 H 0.06 0.01 0.21 -0.55 8.50 8.23 1pycA10 CYS 64 HA -0.02 0.34 0.99 -0.75 4.58 5.13 1pycA10 CYS 64 HB2 -0.23 0.09 0.22 -0.04 2.97 3.01 1pycA10 CYS 64 HB3 -0.43 0.01 0.01 -0.04 2.97 2.52 1pycA10 THR 65 H -0.06 0.37 0.32 -0.55 8.28 8.36 1pycA10 THR 65 HA -0.01 0.15 0.23 -0.75 4.39 4.01 1pycA10 THR 65 HB -0.02 0.05 0.14 -0.04 4.32 4.44 1pycA10 THR 65 HG23 -0.00 0.07 0.10 -0.04 1.22 1.35 1pycA10 ILE 66 H -0.06 -0.01 -0.09 -0.55 8.25 7.54 1pycA10 ILE 66 HA -0.04 0.25 0.78 -0.75 4.18 4.42 1pycA10 ILE 66 HB -0.06 -0.06 -0.06 -0.04 1.89 1.67 1pycA10 ILE 66 HG12 -0.09 0.09 0.02 -0.04 1.49 1.48 1pycA10 ILE 66 HG13 -0.10 -0.10 0.12 -0.04 1.21 1.09 1pycA10 ILE 66 HG23 -0.05 0.02 0.04 -0.04 0.93 0.91 1pycA10 ILE 66 HD13 -0.13 0.01 -0.05 -0.04 0.88 0.67 1pycA10 CYS 67 H -0.03 -0.01 -0.17 -0.55 8.50 7.73 1pycA10 CYS 67 HA -0.01 0.08 0.36 -0.75 4.58 4.26 1pycA10 CYS 67 HB2 0.01 -0.08 0.14 -0.04 2.97 2.99 1pycA10 CYS 67 HB3 0.01 0.23 0.02 -0.04 2.97 3.19 1pycA10 ARG 68 H -0.00 0.28 -0.28 -0.55 8.46 7.91 1pycA10 ARG 68 HA 0.01 0.15 0.68 -0.75 4.34 4.42 1pycA10 ARG 68 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1pycA10 ARG 68 HB3 0.00 0.05 -0.05 -0.04 1.80 1.77 1pycA10 ARG 68 HG2 0.01 0.03 -0.00 -0.04 1.67 1.67 1pycA10 ARG 68 HG3 0.01 0.01 0.06 -0.04 1.67 1.72 1pycA10 ARG 68 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1pycA10 ARG 68 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1pycA10 LYS 69 H -0.01 0.09 -0.46 -0.55 8.42 7.48 1pycA10 LYS 69 HA -0.01 0.12 0.51 -0.75 4.32 4.19 1pycA10 LYS 69 HB2 -0.02 0.06 0.18 -0.04 1.87 2.05 1pycA10 LYS 69 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 1pycA10 LYS 69 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1pycA10 LYS 69 HG3 -0.02 0.15 0.14 -0.04 1.46 1.69 1pycA10 LYS 69 HD2 -0.03 -0.07 0.11 -0.04 1.69 1.66 1pycA10 LYS 69 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1pycA10 LYS 69 HE2 -0.02 0.09 0.05 -0.04 2.99 3.07 1pycA10 LYS 69 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.89 1pycA10 ARG 70 H -0.01 0.29 0.00 -0.55 8.46 8.19 1pycA10 ARG 70 HA -0.01 0.11 0.47 -0.75 4.34 4.17 1pycA10 ARG 70 HB2 -0.01 -0.06 -0.19 -0.04 1.90 1.61 1pycA10 ARG 70 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.74 1pycA10 ARG 70 HG2 -0.02 0.18 0.06 -0.04 1.67 1.85 1pycA10 ARG 70 HG3 -0.01 -0.07 -0.06 -0.04 1.67 1.48 1pycA10 ARG 70 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.15 1pycA10 ARG 70 HD3 -0.01 0.00 -0.11 -0.04 3.22 3.06 1pycA10 LYS 71 H -0.00 0.10 -0.39 -0.55 8.42 7.58 1pycA10 LYS 71 HA 0.01 0.14 0.39 -0.75 4.32 4.10 1pycA10 LYS 71 HB2 0.00 0.06 -0.09 -0.04 1.87 1.80 1pycA10 LYS 71 HB3 0.00 0.07 0.32 -0.04 1.79 2.14 1pycA10 LYS 71 HG2 0.01 0.00 -0.08 -0.04 1.46 1.35 1pycA10 LYS 71 HG3 0.01 -0.00 0.01 -0.04 1.46 1.43 1pycA10 LYS 71 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 1pycA10 LYS 71 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1pycA10 LYS 71 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 1pycA10 LYS 71 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1pycA10 VAL 72 H 0.01 0.43 0.26 -0.55 8.24 8.39 1pycA10 VAL 72 HA 0.01 0.20 0.62 -0.75 4.13 4.20 1pycA10 VAL 72 HB 0.01 0.01 0.02 -0.04 2.12 2.11 1pycA10 VAL 72 HG13 0.00 0.03 -0.12 -0.04 0.97 0.83 1pycA10 VAL 72 HG23 -0.00 -0.05 -0.11 -0.04 0.95 0.75 1pycA10 LYS 73 H 0.01 0.17 0.10 -0.55 8.42 8.15 1pycA10 LYS 73 HA 0.02 0.12 0.76 -0.75 4.32 4.47 1pycA10 LYS 73 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1pycA10 LYS 73 HB3 0.02 0.17 -0.00 -0.04 1.79 1.93 1pycA10 LYS 73 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.35 1pycA10 LYS 73 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1pycA10 LYS 73 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1pycA10 LYS 73 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1pycA10 LYS 73 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pycA10 LYS 73 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 1pycA10 CYS 74 H 0.04 0.23 0.20 -0.55 8.50 8.42 1pycA10 CYS 74 HA 0.06 -0.01 0.66 -0.75 4.58 4.53 1pycA10 CYS 74 HB2 0.07 0.01 0.20 -0.04 2.97 3.21 1pycA10 CYS 74 HB3 0.10 0.32 0.11 -0.04 2.97 3.47 1pycA10 ASP 75 H 0.15 -0.17 0.23 -0.55 8.40 8.07 1pycA10 ASP 75 HA 0.03 0.33 0.43 -0.75 4.63 4.66 1pycA10 ASP 75 HB2 0.09 -0.26 0.11 -0.04 2.71 2.62 1pycA10 ASP 75 HB3 0.04 0.15 -0.05 -0.04 2.70 2.80 1pycA10 LYS 76 H 0.16 -0.25 0.17 -0.55 8.42 7.95 1pycA10 LYS 76 HA -0.52 0.01 0.29 -0.75 4.32 3.34 1pycA10 LYS 76 HB2 -0.10 0.20 0.24 -0.04 1.87 2.17 1pycA10 LYS 76 HB3 -0.25 0.01 0.15 -0.04 1.79 1.66 1pycA10 LYS 76 HG2 -0.21 -0.01 -0.04 -0.04 1.46 1.16 1pycA10 LYS 76 HG3 -0.05 -0.10 -0.29 -0.04 1.46 0.98 1pycA10 LYS 76 HD2 -0.04 0.07 -0.12 -0.04 1.69 1.55 1pycA10 LYS 76 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.54 1pycA10 LYS 76 HE2 -0.03 -0.09 0.05 -0.04 2.99 2.89 1pycA10 LYS 76 HE3 -0.00 0.10 -0.08 -0.04 2.99 2.97 1pycA10 LEU 77 H 0.11 -0.19 -0.11 -0.55 8.37 7.64 1pycA10 LEU 77 HA -0.01 0.23 0.64 -0.75 4.35 4.45 1pycA10 LEU 77 HB2 0.08 0.08 -0.38 -0.04 1.64 1.39 1pycA10 LEU 77 HB3 0.02 0.11 -0.05 -0.04 1.64 1.69 1pycA10 LEU 77 HG 0.06 -0.33 -0.06 -0.04 1.64 1.28 1pycA10 LEU 77 HD13 0.03 0.04 -0.05 -0.04 0.93 0.91 1pycA10 LEU 77 HD23 0.01 0.05 -0.19 -0.04 0.89 0.72 1pycA10 ARG 78 H -0.01 0.22 0.09 -0.55 8.46 8.20 1pycA10 ARG 78 HA -0.01 0.28 0.86 -0.75 4.34 4.71 1pycA10 ARG 78 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.91 1pycA10 ARG 78 HB3 -0.03 0.02 0.02 -0.04 1.80 1.76 1pycA10 ARG 78 HG2 -0.04 0.00 -0.18 -0.04 1.67 1.41 1pycA10 ARG 78 HG3 -0.03 -0.00 -0.02 -0.04 1.67 1.58 1pycA10 ARG 78 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1pycA10 ARG 78 HD3 -0.02 0.12 -0.03 -0.04 3.22 3.25 1pycA10 PRO 79 HA -0.10 0.07 0.40 -0.51 4.44 4.30 1pycA10 PRO 79 HB2 -1.00 0.06 -0.03 -0.04 2.28 1.27 1pycA10 PRO 79 HB3 -0.23 0.03 0.09 -0.04 2.02 1.88 1pycA10 PRO 79 HG2 -0.37 -0.04 0.12 -0.04 2.03 1.70 1pycA10 PRO 79 HG3 -0.16 0.05 0.08 -0.04 2.03 1.96 1pycA10 PRO 79 HD2 -0.06 0.14 0.54 -0.04 3.68 4.25 1pycA10 PRO 79 HD3 -0.07 0.10 -0.05 -0.04 3.65 3.58 1pycA10 HIS 80 H -0.10 0.22 -0.06 -0.55 8.41 7.92 1pycA10 HIS 80 HA 0.03 0.17 0.75 -0.75 4.63 4.82 1pycA10 HIS 80 HB2 -0.01 0.02 -0.03 -0.04 3.26 3.21 1pycA10 HIS 80 HB3 -0.06 -0.10 0.00 -0.04 3.20 2.99 1pycA10 HIS 80 HD2 -0.12 0.05 -0.09 -0.04 6.97 6.77 1pycA10 HIS 80 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 1pycA10 CYS 81 H 0.08 0.07 0.13 -0.55 8.50 8.23 1pycA10 CYS 81 HA 0.13 0.17 0.30 -0.75 4.58 4.43 1pycA10 CYS 81 HB2 0.14 -0.07 0.24 -0.04 2.97 3.24 1pycA10 CYS 81 HB3 0.21 0.09 0.17 -0.04 2.97 3.40 1pycA10 GLN 82 H 0.06 0.17 0.15 -0.55 8.47 8.31 1pycA10 GLN 82 HA 0.03 0.15 0.24 -0.75 4.36 4.02 1pycA10 GLN 82 HB2 0.03 0.03 0.04 -0.04 2.15 2.20 1pycA10 GLN 82 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 1pycA10 GLN 82 HG2 0.03 0.07 0.01 -0.04 2.40 2.47 1pycA10 GLN 82 HG3 0.04 -0.11 0.07 -0.04 2.39 2.34 1pycA10 GLN 82 HE21 0.01 0.05 -0.01 -0.04 6.97 6.98 1pycA10 GLN 82 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1pycA10 GLN 83 H 0.01 -0.02 -0.23 -0.55 8.47 7.68 1pycA10 GLN 83 HA -0.00 0.23 0.64 -0.75 4.36 4.48 1pycA10 GLN 83 HB2 -0.02 -0.16 0.07 -0.04 2.15 1.99 1pycA10 GLN 83 HB3 -0.02 0.07 -0.09 -0.04 2.02 1.93 1pycA10 GLN 83 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.30 1pycA10 GLN 83 HG3 -0.00 0.10 -0.01 -0.04 2.39 2.44 1pycA10 GLN 83 HE21 0.01 0.04 -0.05 -0.04 6.97 6.92 1pycA10 GLN 83 HE22 0.02 0.18 -0.00 -0.04 7.69 7.85 1pycA10 CYS 84 H -0.04 0.07 -0.08 -0.55 8.50 7.90 1pycA10 CYS 84 HA -0.06 0.01 0.29 -0.75 4.58 4.07 1pycA10 CYS 84 HB2 -0.07 0.07 -0.07 -0.04 2.97 2.86 1pycA10 CYS 84 HB3 -0.15 0.07 -0.42 -0.04 2.97 2.42 1pycA10 THR 85 H 0.01 0.29 -0.40 -0.55 8.28 7.63 1pycA10 THR 85 HA 0.02 0.09 0.67 -0.75 4.39 4.41 1pycA10 THR 85 HB 0.03 0.01 -0.08 -0.04 4.32 4.24 1pycA10 THR 85 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 1pycA10 LYS 86 H 0.00 0.17 -0.30 -0.55 8.42 7.74 1pycA10 LYS 86 HA 0.01 0.10 0.42 -0.75 4.32 4.09 1pycA10 LYS 86 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 1pycA10 LYS 86 HB3 0.00 0.08 0.15 -0.04 1.79 1.98 1pycA10 LYS 86 HG2 0.00 -0.03 0.02 -0.04 1.46 1.42 1pycA10 LYS 86 HG3 0.00 0.01 -0.06 -0.04 1.46 1.36 1pycA10 LYS 86 HD2 0.01 0.03 0.07 -0.04 1.69 1.76 1pycA10 LYS 86 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1pycA10 LYS 86 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1pycA10 LYS 86 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1pycA10 THR 87 H -0.01 0.16 -0.12 -0.55 8.28 7.75 1pycA10 THR 87 HA -0.01 0.16 0.53 -0.75 4.39 4.32 1pycA10 THR 87 HB -0.03 -0.29 0.09 -0.04 4.32 4.05 1pycA10 THR 87 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 1pycA10 GLY 88 H -0.02 0.09 -0.10 -0.55 8.43 7.85 1pycA10 GLY 88 HA2 0.01 0.07 0.26 -0.51 4.01 3.85 1pycA10 GLY 88 HA3 0.02 0.26 0.85 -0.51 4.01 4.63 1pycA10 VAL 89 H -0.05 -0.01 0.10 -0.55 8.24 7.73 1pycA10 VAL 89 HA -0.09 0.26 0.90 -0.75 4.13 4.45 1pycA10 VAL 89 HB -0.40 -0.02 0.17 -0.04 2.12 1.83 1pycA10 VAL 89 HG13 -0.06 0.05 -0.11 -0.04 0.97 0.81 1pycA10 VAL 89 HG23 -0.14 -0.03 0.01 -0.04 0.95 0.75 1pycA10 ALA 90 H -0.01 0.31 -0.40 -0.55 8.40 7.75 1pycA10 ALA 90 HA -0.28 -0.05 0.19 -0.75 4.34 3.45 1pycA10 ALA 90 HB3 -0.25 0.05 -0.01 -0.04 1.41 1.15 1pycA10 HIS 91 H 0.12 0.09 -0.38 -0.55 8.41 7.69 1pycA10 HIS 91 HA -0.21 0.14 0.53 -0.75 4.63 4.34 1pycA10 HIS 91 HB2 -0.05 0.05 -0.06 -0.04 3.26 3.16 1pycA10 HIS 91 HB3 -0.07 0.03 0.06 -0.04 3.20 3.18 1pycA10 HIS 91 HD2 -0.03 0.02 -0.09 -0.04 6.97 6.83 1pycA10 HIS 91 HE1 -0.05 0.13 0.10 -0.04 7.75 7.89 1pycA10 LEU 92 H -0.59 0.25 -0.35 -0.55 8.37 7.14 1pycA10 LEU 92 HA -0.15 0.21 0.66 -0.75 4.35 4.31 1pycA10 LEU 92 HB2 -0.33 0.02 0.09 -0.04 1.64 1.38 1pycA10 LEU 92 HB3 -0.18 -0.04 0.17 -0.04 1.64 1.56 1pycA10 LEU 92 HG -1.12 -0.07 -0.02 -0.04 1.64 0.39 1pycA10 LEU 92 HD13 -0.16 0.01 0.01 -0.04 0.93 0.74 1pycA10 LEU 92 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.67 1pycA10 CYS 93 H -0.44 0.28 -0.86 -0.55 8.50 6.92 1pycA10 CYS 93 HA -0.30 -0.05 0.90 -0.75 4.58 4.38 1pycA10 CYS 93 HB2 -0.26 -0.08 0.07 -0.04 2.97 2.66 1pycA10 CYS 93 HB3 -0.34 0.25 0.22 -0.04 2.97 3.06 1pycA10 HIS 94 H -0.21 0.17 0.19 -0.55 8.41 8.01 1pycA10 HIS 94 HA -0.14 0.15 0.60 -0.75 4.63 4.49 1pycA10 HIS 94 HB2 -0.07 -0.07 0.02 -0.04 3.26 3.10 1pycA10 HIS 94 HB3 -0.02 0.10 -0.00 -0.04 3.20 3.24 1pycA10 HIS 94 HD2 -0.06 -0.06 -0.15 -0.04 6.97 6.65 1pycA10 HIS 94 HE1 0.05 -0.04 0.03 -0.04 7.75 7.74 1pycA10 TYR 95 H 0.12 0.22 0.13 -0.55 8.29 8.21 1pycA10 TYR 95 HA 0.05 0.03 0.67 -0.75 4.56 4.56 1pycA10 TYR 95 HB2 0.05 0.07 -0.04 -0.04 3.06 3.10 1pycA10 TYR 95 HB3 0.04 0.07 -0.08 -0.04 2.98 2.97 1pycA10 TYR 95 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 1pycA10 TYR 95 HE2 0.02 0.00 0.09 -0.04 6.85 6.93 1pycA10 MET 96 H 0.15 0.33 0.23 -0.55 8.47 8.63 1pycA10 MET 96 HA 0.06 0.03 0.51 -0.75 4.52 4.37 1pycA10 MET 96 HB2 0.08 0.00 0.06 -0.04 2.15 2.25 1pycA10 MET 96 HB3 0.06 0.03 0.11 -0.04 2.03 2.18 1pycA10 MET 96 HG2 0.03 -0.03 0.04 -0.04 2.63 2.64 1pycA10 MET 96 HG3 0.06 0.10 0.15 -0.04 2.56 2.83 1pycA10 MET 96 HE3 0.05 0.01 0.04 -0.04 2.10 2.16 1pycA10 GLU 97 H 0.08 0.10 0.17 -0.55 8.60 8.41 1pycA10 GLU 97 HA 0.13 0.14 0.51 -0.75 4.29 4.31 1pycA10 GLU 97 HB2 0.31 0.00 0.11 -0.04 2.09 2.47 1pycA10 GLU 97 HB3 0.29 -0.20 0.10 -0.04 1.99 2.13 1pycA10 GLU 97 HG2 0.27 0.03 0.05 -0.04 2.34 2.64 1pycA10 GLU 97 HG3 0.14 0.07 0.04 -0.04 2.34 2.54 1pycA10 GLN 98 H 0.10 0.14 0.21 -0.55 8.47 8.36 1pycA10 GLN 98 HA 0.07 0.23 0.58 -0.75 4.36 4.48 1pycA10 GLN 98 HB2 0.04 -0.04 0.05 -0.04 2.15 2.16 1pycA10 GLN 98 HB3 0.03 0.07 0.06 -0.04 2.02 2.13 1pycA10 GLN 98 HG2 0.03 0.06 -0.02 -0.04 2.40 2.43 1pycA10 GLN 98 HG3 0.04 -0.01 0.04 -0.04 2.39 2.41 1pycA10 GLN 98 HE21 0.01 -0.05 0.02 -0.04 6.97 6.92 1pycA10 GLN 98 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1pycA10 THR 99 H 0.11 -0.05 0.01 -0.55 8.28 7.80 1pycA10 THR 99 HA -0.02 0.21 0.60 -0.75 4.39 4.42 1pycA10 THR 99 HB -0.02 0.01 0.07 -0.04 4.32 4.35 1pycA10 THR 99 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 1pycA10 TRP 100 H 0.31 -0.07 -0.32 -0.55 7.97 7.35 1pycA10 TRP 100 HA 0.01 0.19 0.46 -0.75 4.62 4.52 1pycA10 TRP 100 HB2 0.01 -0.03 0.02 -0.04 3.23 3.20 1pycA10 TRP 100 HB3 0.01 0.05 0.03 -0.04 3.23 3.28 1pycA10 TRP 100 HD1 0.01 -0.10 -0.01 -0.04 7.22 7.08 1pycA10 TRP 100 HE1 0.00 0.00 -0.02 -0.04 10.20 10.15 1pycA10 TRP 100 HE3 0.00 0.03 0.01 -0.04 7.59 7.59 1pycA10 TRP 100 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.38 1pycA10 TRP 100 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 1pycA10 TRP 100 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15