============================================================================= 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 -9.408 -3.686 -2.132 -99.200 -91.000 HIS 32 0.900 -10.983 3.551 -8.156 -99.200 -91.000 HIS 35 0.900 -6.701 -3.955 -9.693 -99.200 -91.000 TYR 36 0.840 -1.712 -5.745 -3.295 -99.200 -91.000 TRP 41 1.040 -0.706 -14.733 -14.273 -99.200 -91.000 TRP6 41 1.020 -1.836 -16.665 -14.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA13 ILE 60 HA 0.01 -0.04 0.17 -0.75 4.18 3.57 1pycA13 ILE 60 HB 0.02 -0.05 0.02 -0.04 1.89 1.84 1pycA13 ILE 60 HG12 0.02 -0.03 -0.00 -0.04 1.49 1.44 1pycA13 ILE 60 HG13 0.02 0.02 0.04 -0.04 1.21 1.25 1pycA13 ILE 60 HG23 0.03 0.00 -0.19 -0.04 0.93 0.73 1pycA13 ILE 60 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1pycA13 PRO 61 HA 0.00 0.07 0.60 -0.51 4.44 4.60 1pycA13 PRO 61 HB2 0.01 0.06 -0.05 -0.04 2.28 2.25 1pycA13 PRO 61 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1pycA13 PRO 61 HG2 0.02 -0.01 0.04 -0.04 2.03 2.05 1pycA13 PRO 61 HG3 0.01 0.02 0.04 -0.04 2.03 2.07 1pycA13 PRO 61 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1pycA13 PRO 61 HD3 0.01 0.13 0.10 -0.04 3.65 3.85 1pycA13 LEU 62 H -0.00 0.10 0.16 -0.55 8.37 8.09 1pycA13 LEU 62 HA 0.05 0.09 0.49 -0.75 4.35 4.23 1pycA13 LEU 62 HB2 -0.04 0.00 0.14 -0.04 1.64 1.70 1pycA13 LEU 62 HB3 -0.03 -0.10 -0.10 -0.04 1.64 1.37 1pycA13 LEU 62 HG -0.04 -0.01 0.02 -0.04 1.64 1.57 1pycA13 LEU 62 HD13 0.07 -0.03 -0.03 -0.04 0.93 0.89 1pycA13 LEU 62 HD23 0.01 0.03 0.02 -0.04 0.89 0.90 1pycA13 SER 63 H 0.13 0.27 0.31 -0.55 8.46 8.62 1pycA13 SER 63 HA 0.17 -0.02 0.73 -0.75 4.49 4.61 1pycA13 SER 63 HB2 0.07 -0.15 0.05 -0.04 3.95 3.88 1pycA13 SER 63 HB3 0.06 0.17 -0.24 -0.04 3.93 3.87 1pycA13 CYS 64 H 0.12 0.02 0.22 -0.55 8.50 8.32 1pycA13 CYS 64 HA -0.02 0.43 0.79 -0.75 4.58 5.03 1pycA13 CYS 64 HB2 0.00 -0.15 0.23 -0.04 2.97 3.01 1pycA13 CYS 64 HB3 -0.08 -0.01 0.31 -0.04 2.97 3.15 1pycA13 THR 65 H -0.03 0.33 0.37 -0.55 8.28 8.41 1pycA13 THR 65 HA 0.01 0.20 0.54 -0.75 4.39 4.38 1pycA13 THR 65 HB 0.00 0.05 0.14 -0.04 4.32 4.47 1pycA13 THR 65 HG23 0.02 0.07 0.09 -0.04 1.22 1.36 1pycA13 ILE 66 H -0.03 -0.05 0.02 -0.55 8.25 7.64 1pycA13 ILE 66 HA -0.02 0.28 0.86 -0.75 4.18 4.55 1pycA13 ILE 66 HB -0.02 -0.01 -0.25 -0.04 1.89 1.56 1pycA13 ILE 66 HG12 -0.07 0.13 0.02 -0.04 1.49 1.54 1pycA13 ILE 66 HG13 -0.06 -0.17 0.10 -0.04 1.21 1.05 1pycA13 ILE 66 HG23 -0.03 0.03 0.04 -0.04 0.93 0.93 1pycA13 ILE 66 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.70 1pycA13 CYS 67 H 0.00 -0.09 -0.12 -0.55 8.50 7.74 1pycA13 CYS 67 HA 0.01 0.13 0.38 -0.75 4.58 4.35 1pycA13 CYS 67 HB2 0.05 -0.17 0.18 -0.04 2.97 2.99 1pycA13 CYS 67 HB3 0.04 0.22 -0.07 -0.04 2.97 3.12 1pycA13 ARG 68 H 0.02 0.35 -0.24 -0.55 8.46 8.04 1pycA13 ARG 68 HA 0.02 0.15 0.59 -0.75 4.34 4.34 1pycA13 ARG 68 HB2 0.03 -0.01 0.04 -0.04 1.90 1.92 1pycA13 ARG 68 HB3 0.02 0.06 -0.07 -0.04 1.80 1.77 1pycA13 ARG 68 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 1pycA13 ARG 68 HG3 0.02 -0.01 0.04 -0.04 1.67 1.69 1pycA13 ARG 68 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1pycA13 ARG 68 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.17 1pycA13 LYS 69 H 0.01 -0.06 -0.75 -0.55 8.42 7.06 1pycA13 LYS 69 HA 0.00 0.12 0.47 -0.75 4.32 4.16 1pycA13 LYS 69 HB2 -0.00 0.21 0.20 -0.04 1.87 2.24 1pycA13 LYS 69 HB3 -0.00 -0.01 0.18 -0.04 1.79 1.91 1pycA13 LYS 69 HG2 -0.00 0.01 -0.19 -0.04 1.46 1.24 1pycA13 LYS 69 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 1pycA13 LYS 69 HD2 -0.01 0.03 0.05 -0.04 1.69 1.71 1pycA13 LYS 69 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 1pycA13 LYS 69 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1pycA13 LYS 69 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1pycA13 ARG 70 H 0.00 0.35 -0.03 -0.55 8.46 8.23 1pycA13 ARG 70 HA 0.00 0.13 0.50 -0.75 4.34 4.21 1pycA13 ARG 70 HB2 0.00 -0.05 -0.12 -0.04 1.90 1.70 1pycA13 ARG 70 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 1pycA13 ARG 70 HG2 -0.00 0.20 0.10 -0.04 1.67 1.93 1pycA13 ARG 70 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.55 1pycA13 ARG 70 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 1pycA13 ARG 70 HD3 -0.00 -0.01 -0.13 -0.04 3.22 3.03 1pycA13 LYS 71 H 0.01 0.10 -0.33 -0.55 8.42 7.64 1pycA13 LYS 71 HA 0.01 0.06 0.32 -0.75 4.32 3.96 1pycA13 LYS 71 HB2 0.01 0.08 -0.27 -0.04 1.87 1.64 1pycA13 LYS 71 HB3 0.01 0.07 0.29 -0.04 1.79 2.12 1pycA13 LYS 71 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1pycA13 LYS 71 HG3 0.01 -0.05 0.00 -0.04 1.46 1.38 1pycA13 LYS 71 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1pycA13 LYS 71 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1pycA13 LYS 71 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.90 1pycA13 LYS 71 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1pycA13 VAL 72 H 0.01 0.49 0.26 -0.55 8.24 8.45 1pycA13 VAL 72 HA 0.01 0.19 0.74 -0.75 4.13 4.32 1pycA13 VAL 72 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1pycA13 VAL 72 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 1pycA13 VAL 72 HG23 0.01 -0.06 -0.06 -0.04 0.95 0.80 1pycA13 LYS 73 H 0.01 0.15 0.11 -0.55 8.42 8.14 1pycA13 LYS 73 HA 0.02 0.10 0.61 -0.75 4.32 4.29 1pycA13 LYS 73 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 1pycA13 LYS 73 HB3 0.01 0.17 -0.02 -0.04 1.79 1.91 1pycA13 LYS 73 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1pycA13 LYS 73 HG3 0.01 0.00 0.02 -0.04 1.46 1.46 1pycA13 LYS 73 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1pycA13 LYS 73 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1pycA13 LYS 73 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1pycA13 LYS 73 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1pycA13 CYS 74 H 0.04 0.24 0.24 -0.55 8.50 8.47 1pycA13 CYS 74 HA 0.07 -0.07 0.67 -0.75 4.58 4.50 1pycA13 CYS 74 HB2 0.08 -0.03 0.21 -0.04 2.97 3.19 1pycA13 CYS 74 HB3 0.06 0.29 0.08 -0.04 2.97 3.36 1pycA13 ASP 75 H 0.12 -0.14 0.19 -0.55 8.40 8.02 1pycA13 ASP 75 HA 0.02 0.33 0.71 -0.75 4.63 4.94 1pycA13 ASP 75 HB2 0.07 -0.27 0.22 -0.04 2.71 2.69 1pycA13 ASP 75 HB3 0.02 0.14 -0.02 -0.04 2.70 2.80 1pycA13 LYS 76 H 0.10 -0.15 0.17 -0.55 8.42 7.99 1pycA13 LYS 76 HA -0.55 -0.00 0.22 -0.75 4.32 3.23 1pycA13 LYS 76 HB2 -0.21 0.00 -0.32 -0.04 1.87 1.31 1pycA13 LYS 76 HB3 -0.20 0.13 0.23 -0.04 1.79 1.92 1pycA13 LYS 76 HG2 -1.14 -0.11 -0.09 -0.04 1.46 0.08 1pycA13 LYS 76 HG3 -0.34 0.04 -0.04 -0.04 1.46 1.08 1pycA13 LYS 76 HD2 -0.29 0.04 0.01 -0.04 1.69 1.41 1pycA13 LYS 76 HD3 -0.68 0.02 -0.12 -0.04 1.68 0.85 1pycA13 LYS 76 HE2 -0.20 0.02 -0.05 -0.04 2.99 2.72 1pycA13 LYS 76 HE3 -0.53 -0.06 -0.06 -0.04 2.99 2.29 1pycA13 LEU 77 H 0.04 -0.17 -0.10 -0.55 8.37 7.59 1pycA13 LEU 77 HA -0.03 0.23 0.76 -0.75 4.35 4.55 1pycA13 LEU 77 HB2 -0.00 0.09 0.00 -0.04 1.64 1.69 1pycA13 LEU 77 HB3 0.01 -0.06 -0.09 -0.04 1.64 1.46 1pycA13 LEU 77 HG 0.05 -0.13 -0.14 -0.04 1.64 1.38 1pycA13 LEU 77 HD13 0.02 0.07 -0.24 -0.04 0.93 0.74 1pycA13 LEU 77 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 1pycA13 ARG 78 H -0.02 0.14 0.07 -0.55 8.46 8.10 1pycA13 ARG 78 HA -0.01 0.22 0.36 -0.75 4.34 4.15 1pycA13 ARG 78 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.90 1pycA13 ARG 78 HB3 -0.04 0.02 -0.01 -0.04 1.80 1.73 1pycA13 ARG 78 HG2 -0.05 0.02 -0.03 -0.04 1.67 1.57 1pycA13 ARG 78 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.60 1pycA13 ARG 78 HD2 -0.01 0.04 -0.19 -0.04 3.22 3.02 1pycA13 ARG 78 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.08 1pycA13 PRO 79 HA -0.13 0.04 0.39 -0.51 4.44 4.24 1pycA13 PRO 79 HB2 -0.88 0.04 -0.00 -0.04 2.28 1.39 1pycA13 PRO 79 HB3 -0.21 0.03 0.10 -0.04 2.02 1.90 1pycA13 PRO 79 HG2 -0.19 -0.06 0.16 -0.04 2.03 1.90 1pycA13 PRO 79 HG3 -0.10 0.05 0.09 -0.04 2.03 2.03 1pycA13 PRO 79 HD2 -0.04 0.15 0.51 -0.04 3.68 4.26 1pycA13 PRO 79 HD3 -0.06 0.09 -0.06 -0.04 3.65 3.59 1pycA13 HIS 80 H -0.12 0.20 0.07 -0.55 8.41 8.02 1pycA13 HIS 80 HA 0.05 0.15 0.89 -0.75 4.63 4.96 1pycA13 HIS 80 HB2 0.00 0.05 -0.02 -0.04 3.26 3.25 1pycA13 HIS 80 HB3 -0.03 -0.18 0.08 -0.04 3.20 3.02 1pycA13 HIS 80 HD2 -0.00 0.03 -0.00 -0.04 6.97 6.95 1pycA13 HIS 80 HE1 -0.07 0.08 -0.01 -0.04 7.75 7.71 1pycA13 CYS 81 H 0.14 -0.00 0.16 -0.55 8.50 8.25 1pycA13 CYS 81 HA 0.10 0.17 0.37 -0.75 4.58 4.47 1pycA13 CYS 81 HB2 0.06 -0.26 0.10 -0.04 2.97 2.84 1pycA13 CYS 81 HB3 0.08 0.03 0.27 -0.04 2.97 3.32 1pycA13 GLN 82 H 0.05 0.16 0.17 -0.55 8.47 8.31 1pycA13 GLN 82 HA 0.03 0.19 0.56 -0.75 4.36 4.39 1pycA13 GLN 82 HB2 0.02 0.02 0.02 -0.04 2.15 2.17 1pycA13 GLN 82 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 1pycA13 GLN 82 HG2 0.02 0.06 0.02 -0.04 2.40 2.47 1pycA13 GLN 82 HG3 0.03 -0.08 0.07 -0.04 2.39 2.37 1pycA13 GLN 82 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1pycA13 GLN 82 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 1pycA13 GLN 83 H 0.04 -0.08 -0.21 -0.55 8.47 7.67 1pycA13 GLN 83 HA 0.01 0.26 0.63 -0.75 4.36 4.51 1pycA13 GLN 83 HB2 0.02 0.10 0.06 -0.04 2.15 2.29 1pycA13 GLN 83 HB3 0.01 -0.20 0.10 -0.04 2.02 1.89 1pycA13 GLN 83 HG2 -0.01 -0.01 -0.19 -0.04 2.40 2.15 1pycA13 GLN 83 HG3 0.00 0.10 -0.03 -0.04 2.39 2.43 1pycA13 GLN 83 HE21 -0.01 0.00 -0.16 -0.04 6.97 6.75 1pycA13 GLN 83 HE22 -0.00 0.06 -0.29 -0.04 7.69 7.41 1pycA13 CYS 84 H 0.00 0.04 -0.03 -0.55 8.50 7.96 1pycA13 CYS 84 HA -0.04 0.07 0.21 -0.75 4.58 4.07 1pycA13 CYS 84 HB2 -0.01 0.01 -0.01 -0.04 2.97 2.93 1pycA13 CYS 84 HB3 -0.10 0.17 -0.28 -0.04 2.97 2.71 1pycA13 THR 85 H 0.03 0.39 -0.37 -0.55 8.28 7.80 1pycA13 THR 85 HA 0.02 0.05 0.54 -0.75 4.39 4.24 1pycA13 THR 85 HB 0.04 0.05 -0.00 -0.04 4.32 4.37 1pycA13 THR 85 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 1pycA13 LYS 86 H 0.02 0.13 -0.43 -0.55 8.42 7.58 1pycA13 LYS 86 HA 0.01 0.08 0.35 -0.75 4.32 4.00 1pycA13 LYS 86 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 1pycA13 LYS 86 HB3 0.01 0.08 0.15 -0.04 1.79 1.99 1pycA13 LYS 86 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.31 1pycA13 LYS 86 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 1pycA13 LYS 86 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1pycA13 LYS 86 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1pycA13 LYS 86 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1pycA13 LYS 86 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1pycA13 THR 87 H 0.00 0.24 -0.08 -0.55 8.28 7.89 1pycA13 THR 87 HA 0.00 0.20 0.55 -0.75 4.39 4.39 1pycA13 THR 87 HB 0.00 0.01 -0.01 -0.04 4.32 4.28 1pycA13 THR 87 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.98 1pycA13 GLY 88 H -0.00 0.11 -0.31 -0.55 8.43 7.68 1pycA13 GLY 88 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 1pycA13 GLY 88 HA3 0.01 0.20 0.62 -0.51 4.01 4.34 1pycA13 VAL 89 H -0.02 0.46 0.13 -0.55 8.24 8.27 1pycA13 VAL 89 HA 0.17 0.23 0.81 -0.75 4.13 4.59 1pycA13 VAL 89 HB -0.02 0.07 -0.28 -0.04 2.12 1.85 1pycA13 VAL 89 HG13 -0.10 -0.04 -0.00 -0.04 0.97 0.80 1pycA13 VAL 89 HG23 -0.09 0.06 -0.02 -0.04 0.95 0.87 1pycA13 ALA 90 H -0.02 0.30 -0.07 -0.55 8.40 8.06 1pycA13 ALA 90 HA -0.28 -0.04 0.40 -0.75 4.34 3.67 1pycA13 ALA 90 HB3 -0.64 0.05 0.01 -0.04 1.41 0.80 1pycA13 HIS 91 H 0.22 0.07 -0.30 -0.55 8.41 7.86 1pycA13 HIS 91 HA -0.13 0.17 0.56 -0.75 4.63 4.48 1pycA13 HIS 91 HB2 -0.01 0.06 -0.03 -0.04 3.26 3.25 1pycA13 HIS 91 HB3 -0.05 0.04 0.06 -0.04 3.20 3.20 1pycA13 HIS 91 HD2 -0.01 0.03 -0.09 -0.04 6.97 6.87 1pycA13 HIS 91 HE1 -0.03 0.14 0.11 -0.04 7.75 7.92 1pycA13 LEU 92 H -0.46 0.12 -0.37 -0.55 8.37 7.12 1pycA13 LEU 92 HA -0.11 0.18 0.58 -0.75 4.35 4.25 1pycA13 LEU 92 HB2 -0.19 -0.02 -0.04 -0.04 1.64 1.35 1pycA13 LEU 92 HB3 -0.15 -0.04 0.14 -0.04 1.64 1.55 1pycA13 LEU 92 HG -0.46 -0.03 0.09 -0.04 1.64 1.20 1pycA13 LEU 92 HD13 -0.14 0.00 0.00 -0.04 0.93 0.75 1pycA13 LEU 92 HD23 -0.68 -0.00 -0.08 -0.04 0.89 0.09 1pycA13 CYS 93 H -0.28 0.19 -0.88 -0.55 8.50 6.99 1pycA13 CYS 93 HA -0.23 -0.12 0.60 -0.75 4.58 4.07 1pycA13 CYS 93 HB2 -0.17 -0.13 0.15 -0.04 2.97 2.78 1pycA13 CYS 93 HB3 -0.14 0.29 0.26 -0.04 2.97 3.35 1pycA13 HIS 94 H -0.19 0.21 0.33 -0.55 8.41 8.21 1pycA13 HIS 94 HA -0.22 0.12 0.51 -0.75 4.63 4.29 1pycA13 HIS 94 HB2 -0.06 -0.06 -0.01 -0.04 3.26 3.09 1pycA13 HIS 94 HB3 -0.02 0.08 0.01 -0.04 3.20 3.22 1pycA13 HIS 94 HD2 0.03 -0.04 0.06 -0.04 6.97 6.98 1pycA13 HIS 94 HE1 -0.00 0.13 0.01 -0.04 7.75 7.85 1pycA13 TYR 95 H -0.05 0.23 0.12 -0.55 8.29 8.03 1pycA13 TYR 95 HA 0.06 0.17 0.78 -0.75 4.56 4.82 1pycA13 TYR 95 HB2 0.05 0.05 -0.07 -0.04 3.06 3.05 1pycA13 TYR 95 HB3 0.04 -0.00 -0.06 -0.04 2.98 2.91 1pycA13 TYR 95 HD2 0.03 -0.01 -0.12 -0.04 7.15 7.01 1pycA13 TYR 95 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.79 1pycA13 MET 96 H 0.15 0.44 0.25 -0.55 8.47 8.75 1pycA13 MET 96 HA 0.09 0.02 0.42 -0.75 4.52 4.30 1pycA13 MET 96 HB2 0.08 -0.01 0.16 -0.04 2.15 2.35 1pycA13 MET 96 HB3 0.07 0.06 -0.05 -0.04 2.03 2.07 1pycA13 MET 96 HG2 0.07 0.07 0.08 -0.04 2.63 2.80 1pycA13 MET 96 HG3 0.05 0.04 0.01 -0.04 2.56 2.62 1pycA13 MET 96 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 1pycA13 GLU 97 H 0.13 0.15 0.22 -0.55 8.60 8.56 1pycA13 GLU 97 HA 0.11 0.05 0.47 -0.75 4.29 4.17 1pycA13 GLU 97 HB2 0.31 0.02 0.21 -0.04 2.09 2.59 1pycA13 GLU 97 HB3 0.21 -0.14 0.05 -0.04 1.99 2.07 1pycA13 GLU 97 HG2 0.14 0.01 0.03 -0.04 2.34 2.48 1pycA13 GLU 97 HG3 0.17 0.10 0.12 -0.04 2.34 2.70 1pycA13 GLN 98 H 0.05 0.22 0.16 -0.55 8.47 8.36 1pycA13 GLN 98 HA 0.10 0.16 0.80 -0.75 4.36 4.66 1pycA13 GLN 98 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 1pycA13 GLN 98 HB3 0.04 0.03 0.16 -0.04 2.02 2.21 1pycA13 GLN 98 HG2 0.06 -0.01 -0.17 -0.04 2.40 2.24 1pycA13 GLN 98 HG3 0.06 0.11 -0.24 -0.04 2.39 2.28 1pycA13 GLN 98 HE21 0.02 0.41 0.01 -0.04 6.97 7.37 1pycA13 GLN 98 HE22 0.03 -0.13 -0.03 -0.04 7.69 7.52 1pycA13 THR 99 H -0.03 0.03 -0.16 -0.55 8.28 7.56 1pycA13 THR 99 HA -0.11 0.23 0.78 -0.75 4.39 4.53 1pycA13 THR 99 HB -0.18 -0.00 0.06 -0.04 4.32 4.16 1pycA13 THR 99 HG23 -0.63 -0.01 -0.04 -0.04 1.22 0.49 1pycA13 TRP 100 H 0.04 -0.00 -0.20 -0.55 7.97 7.26 1pycA13 TRP 100 HA 0.01 0.16 0.34 -0.75 4.62 4.38 1pycA13 TRP 100 HB2 0.01 0.06 0.02 -0.04 3.23 3.28 1pycA13 TRP 100 HB3 0.00 0.04 0.03 -0.04 3.23 3.26 1pycA13 TRP 100 HD1 0.01 0.04 -0.01 -0.04 7.22 7.22 1pycA13 TRP 100 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.17 1pycA13 TRP 100 HE3 0.00 0.03 -0.01 -0.04 7.59 7.58 1pycA13 TRP 100 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 1pycA13 TRP 100 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.09 1pycA13 TRP 100 HH2 0.01 0.00 -0.02 -0.04 7.19 7.14