============================================================================= 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 -10.060 -3.564 -1.234 -99.200 -91.000 HIS 32 0.900 -11.563 3.240 -7.488 -99.200 -91.000 HIS 35 0.900 -7.151 -4.749 -8.856 -99.200 -91.000 TYR 36 0.840 -1.791 -5.547 -2.503 -99.200 -91.000 TRP 41 1.040 3.529 -13.821 -13.610 -99.200 -91.000 TRP6 41 1.020 3.934 -15.022 -15.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA5 ILE 60 HA -0.01 -0.08 0.18 -0.75 4.18 3.51 1pycA5 ILE 60 HB -0.02 -0.00 0.05 -0.04 1.89 1.89 1pycA5 ILE 60 HG12 -0.01 0.05 0.05 -0.04 1.49 1.54 1pycA5 ILE 60 HG13 -0.01 -0.05 0.02 -0.04 1.21 1.13 1pycA5 ILE 60 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1pycA5 ILE 60 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 1pycA5 PRO 61 HA -0.01 -0.01 0.74 -0.51 4.44 4.64 1pycA5 PRO 61 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.19 1pycA5 PRO 61 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1pycA5 PRO 61 HG2 -0.05 0.03 0.14 -0.04 2.03 2.10 1pycA5 PRO 61 HG3 -0.03 -0.02 0.08 -0.04 2.03 2.03 1pycA5 PRO 61 HD2 -0.04 0.27 0.20 -0.04 3.68 4.07 1pycA5 PRO 61 HD3 -0.02 0.02 0.09 -0.04 3.65 3.70 1pycA5 LEU 62 H -0.00 0.06 0.13 -0.55 8.37 8.02 1pycA5 LEU 62 HA 0.02 -0.05 0.38 -0.75 4.35 3.95 1pycA5 LEU 62 HB2 -0.04 0.14 0.01 -0.04 1.64 1.71 1pycA5 LEU 62 HB3 0.07 0.07 0.08 -0.04 1.64 1.81 1pycA5 LEU 62 HG 0.01 -0.04 -0.28 -0.04 1.64 1.28 1pycA5 LEU 62 HD13 0.06 -0.01 -0.26 -0.04 0.93 0.68 1pycA5 LEU 62 HD23 0.04 0.02 0.11 -0.04 0.89 1.02 1pycA5 SER 63 H 0.07 0.27 0.21 -0.55 8.46 8.47 1pycA5 SER 63 HA 0.13 0.09 0.62 -0.75 4.49 4.57 1pycA5 SER 63 HB2 0.07 -0.16 0.06 -0.04 3.95 3.88 1pycA5 SER 63 HB3 0.05 0.11 -0.05 -0.04 3.93 4.00 1pycA5 CYS 64 H 0.14 0.01 0.15 -0.55 8.50 8.26 1pycA5 CYS 64 HA 0.12 0.32 0.99 -0.75 4.58 5.25 1pycA5 CYS 64 HB2 -0.10 0.13 0.17 -0.04 2.97 3.13 1pycA5 CYS 64 HB3 -0.16 0.01 -0.03 -0.04 2.97 2.75 1pycA5 THR 65 H 0.01 0.41 0.32 -0.55 8.28 8.47 1pycA5 THR 65 HA 0.03 0.16 0.29 -0.75 4.39 4.12 1pycA5 THR 65 HB 0.03 0.08 0.12 -0.04 4.32 4.51 1pycA5 THR 65 HG23 0.03 0.04 0.20 -0.04 1.22 1.46 1pycA5 ILE 66 H -0.01 0.06 -0.04 -0.55 8.25 7.71 1pycA5 ILE 66 HA -0.01 0.22 0.61 -0.75 4.18 4.25 1pycA5 ILE 66 HB -0.02 -0.03 -0.10 -0.04 1.89 1.70 1pycA5 ILE 66 HG12 -0.04 0.10 0.06 -0.04 1.49 1.56 1pycA5 ILE 66 HG13 -0.05 -0.13 0.12 -0.04 1.21 1.11 1pycA5 ILE 66 HG23 -0.02 0.03 0.05 -0.04 0.93 0.95 1pycA5 ILE 66 HD13 -0.08 0.03 -0.04 -0.04 0.88 0.74 1pycA5 CYS 67 H 0.01 0.01 -0.28 -0.55 8.50 7.69 1pycA5 CYS 67 HA 0.01 0.10 0.47 -0.75 4.58 4.41 1pycA5 CYS 67 HB2 0.05 -0.12 0.13 -0.04 2.97 2.99 1pycA5 CYS 67 HB3 0.04 0.20 0.04 -0.04 2.97 3.21 1pycA5 ARG 68 H 0.02 0.26 -0.35 -0.55 8.46 7.84 1pycA5 ARG 68 HA 0.02 0.12 0.67 -0.75 4.34 4.39 1pycA5 ARG 68 HB2 0.03 0.02 0.02 -0.04 1.90 1.94 1pycA5 ARG 68 HB3 0.02 0.11 -0.01 -0.04 1.80 1.89 1pycA5 ARG 68 HG2 0.02 -0.00 -0.02 -0.04 1.67 1.62 1pycA5 ARG 68 HG3 0.01 0.04 -0.04 -0.04 1.67 1.64 1pycA5 ARG 68 HD2 0.02 0.02 0.08 -0.04 3.22 3.30 1pycA5 ARG 68 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 1pycA5 LYS 69 H 0.01 0.05 -0.44 -0.55 8.42 7.48 1pycA5 LYS 69 HA 0.01 0.11 0.42 -0.75 4.32 4.10 1pycA5 LYS 69 HB2 0.00 0.07 0.17 -0.04 1.87 2.07 1pycA5 LYS 69 HB3 0.00 0.05 0.17 -0.04 1.79 1.97 1pycA5 LYS 69 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 1pycA5 LYS 69 HG3 0.00 0.02 -0.10 -0.04 1.46 1.33 1pycA5 LYS 69 HD2 0.00 0.04 0.07 -0.04 1.69 1.76 1pycA5 LYS 69 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1pycA5 LYS 69 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1pycA5 LYS 69 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1pycA5 ARG 70 H 0.01 0.28 -0.02 -0.55 8.46 8.17 1pycA5 ARG 70 HA 0.00 0.11 0.54 -0.75 4.34 4.24 1pycA5 ARG 70 HB2 0.01 -0.03 -0.21 -0.04 1.90 1.63 1pycA5 ARG 70 HB3 0.00 0.01 -0.01 -0.04 1.80 1.76 1pycA5 ARG 70 HG2 0.00 0.14 0.08 -0.04 1.67 1.85 1pycA5 ARG 70 HG3 0.00 -0.07 -0.05 -0.04 1.67 1.52 1pycA5 ARG 70 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1pycA5 ARG 70 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.10 1pycA5 LYS 71 H 0.01 0.07 -0.43 -0.55 8.42 7.52 1pycA5 LYS 71 HA 0.01 0.10 0.37 -0.75 4.32 4.05 1pycA5 LYS 71 HB2 0.01 0.08 -0.16 -0.04 1.87 1.76 1pycA5 LYS 71 HB3 0.01 0.07 0.30 -0.04 1.79 2.13 1pycA5 LYS 71 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 1pycA5 LYS 71 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 1pycA5 LYS 71 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1pycA5 LYS 71 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1pycA5 LYS 71 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1pycA5 LYS 71 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.85 1pycA5 VAL 72 H 0.02 0.53 0.28 -0.55 8.24 8.52 1pycA5 VAL 72 HA 0.01 0.18 0.65 -0.75 4.13 4.22 1pycA5 VAL 72 HB 0.02 0.02 -0.04 -0.04 2.12 2.07 1pycA5 VAL 72 HG13 0.01 0.03 -0.11 -0.04 0.97 0.85 1pycA5 VAL 72 HG23 0.02 -0.05 -0.06 -0.04 0.95 0.81 1pycA5 LYS 73 H 0.01 0.17 0.10 -0.55 8.42 8.15 1pycA5 LYS 73 HA 0.02 0.10 0.76 -0.75 4.32 4.44 1pycA5 LYS 73 HB2 0.01 -0.05 0.16 -0.04 1.87 1.95 1pycA5 LYS 73 HB3 0.01 0.16 0.01 -0.04 1.79 1.93 1pycA5 LYS 73 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1pycA5 LYS 73 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1pycA5 LYS 73 HD2 0.01 0.09 0.01 -0.04 1.69 1.75 1pycA5 LYS 73 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1pycA5 LYS 73 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 1pycA5 LYS 73 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1pycA5 CYS 74 H 0.03 0.22 0.23 -0.55 8.50 8.43 1pycA5 CYS 74 HA 0.06 0.04 0.66 -0.75 4.58 4.58 1pycA5 CYS 74 HB2 0.07 0.01 0.05 -0.04 2.97 3.05 1pycA5 CYS 74 HB3 0.08 0.13 0.20 -0.04 2.97 3.34 1pycA5 ASP 75 H 0.13 -0.18 0.16 -0.55 8.40 7.96 1pycA5 ASP 75 HA 0.02 0.30 -0.08 -0.75 4.63 4.11 1pycA5 ASP 75 HB2 0.10 -0.29 0.16 -0.04 2.71 2.63 1pycA5 ASP 75 HB3 0.03 0.17 -0.14 -0.04 2.70 2.72 1pycA5 LYS 76 H 0.03 -0.23 0.11 -0.55 8.42 7.77 1pycA5 LYS 76 HA -0.50 -0.14 0.29 -0.75 4.32 3.22 1pycA5 LYS 76 HB2 -0.15 0.34 0.36 -0.04 1.87 2.39 1pycA5 LYS 76 HB3 -0.21 -0.03 0.12 -0.04 1.79 1.63 1pycA5 LYS 76 HG2 -0.40 -0.04 -0.18 -0.04 1.46 0.80 1pycA5 LYS 76 HG3 -0.22 0.24 0.01 -0.04 1.46 1.45 1pycA5 LYS 76 HD2 -0.38 -0.00 -0.04 -0.04 1.69 1.23 1pycA5 LYS 76 HD3 -1.48 -0.18 -0.05 -0.04 1.68 -0.07 1pycA5 LYS 76 HE2 -0.36 -0.09 -0.13 -0.04 2.99 2.37 1pycA5 LYS 76 HE3 -0.18 0.13 -0.06 -0.04 2.99 2.83 1pycA5 LEU 77 H 0.12 -0.11 0.05 -0.55 8.37 7.88 1pycA5 LEU 77 HA 0.01 0.24 0.77 -0.75 4.35 4.62 1pycA5 LEU 77 HB2 0.08 0.18 0.02 -0.04 1.64 1.88 1pycA5 LEU 77 HB3 0.03 0.08 -0.01 -0.04 1.64 1.70 1pycA5 LEU 77 HG 0.07 -0.31 0.04 -0.04 1.64 1.40 1pycA5 LEU 77 HD13 0.04 0.02 -0.07 -0.04 0.93 0.88 1pycA5 LEU 77 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72 1pycA5 ARG 78 H 0.17 -0.28 -0.09 -0.55 8.46 7.71 1pycA5 ARG 78 HA 0.26 -0.01 0.17 -0.75 4.34 4.01 1pycA5 ARG 78 HB2 0.02 0.12 0.04 -0.04 1.90 2.04 1pycA5 ARG 78 HB3 0.10 -0.01 0.04 -0.04 1.80 1.89 1pycA5 ARG 78 HG2 -0.07 -0.09 -0.14 -0.04 1.67 1.33 1pycA5 ARG 78 HG3 -0.05 0.10 -0.55 -0.04 1.67 1.13 1pycA5 ARG 78 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.12 1pycA5 ARG 78 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1pycA5 PRO 79 HA 0.06 0.05 0.34 -0.51 4.44 4.38 1pycA5 PRO 79 HB2 -0.18 0.07 -0.02 -0.04 2.28 2.11 1pycA5 PRO 79 HB3 -0.08 0.05 0.09 -0.04 2.02 2.04 1pycA5 PRO 79 HG2 -1.26 -0.05 0.12 -0.04 2.03 0.79 1pycA5 PRO 79 HG3 -0.28 0.06 0.09 -0.04 2.03 1.85 1pycA5 PRO 79 HD2 -0.24 0.11 0.42 -0.04 3.68 3.93 1pycA5 PRO 79 HD3 -0.12 0.14 0.06 -0.04 3.65 3.68 1pycA5 HIS 80 H -0.40 0.24 0.02 -0.55 8.41 7.72 1pycA5 HIS 80 HA -0.17 0.18 0.79 -0.75 4.63 4.67 1pycA5 HIS 80 HB2 -0.02 0.06 -0.15 -0.04 3.26 3.11 1pycA5 HIS 80 HB3 -0.08 -0.08 0.05 -0.04 3.20 3.06 1pycA5 HIS 80 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 1pycA5 HIS 80 HE1 -0.02 0.05 -0.04 -0.04 7.75 7.69 1pycA5 CYS 81 H 0.04 0.08 0.11 -0.55 8.50 8.19 1pycA5 CYS 81 HA 0.15 0.23 0.80 -0.75 4.58 5.01 1pycA5 CYS 81 HB2 0.15 -0.03 0.22 -0.04 2.97 3.27 1pycA5 CYS 81 HB3 0.24 0.07 0.05 -0.04 2.97 3.29 1pycA5 GLN 82 H 0.07 0.19 0.15 -0.55 8.47 8.34 1pycA5 GLN 82 HA 0.04 0.15 0.35 -0.75 4.36 4.15 1pycA5 GLN 82 HB2 0.04 -0.03 0.10 -0.04 2.15 2.21 1pycA5 GLN 82 HB3 0.03 0.08 -0.07 -0.04 2.02 2.02 1pycA5 GLN 82 HG2 0.04 -0.04 0.05 -0.04 2.40 2.41 1pycA5 GLN 82 HG3 0.03 0.10 0.02 -0.04 2.39 2.49 1pycA5 GLN 82 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 1pycA5 GLN 82 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 1pycA5 GLN 83 H 0.04 0.03 -0.14 -0.55 8.47 7.85 1pycA5 GLN 83 HA 0.01 0.21 0.44 -0.75 4.36 4.27 1pycA5 GLN 83 HB2 0.01 -0.14 0.04 -0.04 2.15 2.02 1pycA5 GLN 83 HB3 0.01 0.10 -0.02 -0.04 2.02 2.06 1pycA5 GLN 83 HG2 0.03 -0.10 0.04 -0.04 2.40 2.33 1pycA5 GLN 83 HG3 0.02 0.05 -0.05 -0.04 2.39 2.37 1pycA5 GLN 83 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1pycA5 GLN 83 HE22 0.01 0.07 -0.03 -0.04 7.69 7.70 1pycA5 CYS 84 H -0.00 0.08 -0.12 -0.55 8.50 7.91 1pycA5 CYS 84 HA -0.02 -0.00 0.54 -0.75 4.58 4.35 1pycA5 CYS 84 HB2 -0.08 0.09 -0.34 -0.04 2.97 2.61 1pycA5 CYS 84 HB3 -0.07 -0.11 -0.15 -0.04 2.97 2.60 1pycA5 THR 85 H 0.02 0.28 -0.42 -0.55 8.28 7.61 1pycA5 THR 85 HA -0.00 0.09 0.75 -0.75 4.39 4.47 1pycA5 THR 85 HB 0.03 0.08 0.03 -0.04 4.32 4.43 1pycA5 THR 85 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 1pycA5 LYS 86 H 0.01 0.26 -0.22 -0.55 8.42 7.91 1pycA5 LYS 86 HA 0.01 0.11 0.38 -0.75 4.32 4.07 1pycA5 LYS 86 HB2 0.01 0.12 0.18 -0.04 1.87 2.13 1pycA5 LYS 86 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 1pycA5 LYS 86 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 1pycA5 LYS 86 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1pycA5 LYS 86 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1pycA5 LYS 86 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1pycA5 LYS 86 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1pycA5 LYS 86 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1pycA5 THR 87 H -0.00 -0.01 0.01 -0.55 8.28 7.73 1pycA5 THR 87 HA 0.00 0.21 0.73 -0.75 4.39 4.57 1pycA5 THR 87 HB -0.00 -0.31 0.11 -0.04 4.32 4.08 1pycA5 THR 87 HG23 0.01 0.01 -0.11 -0.04 1.22 1.10 1pycA5 GLY 88 H -0.01 0.01 -0.16 -0.55 8.43 7.72 1pycA5 GLY 88 HA2 -0.02 0.13 0.25 -0.51 4.01 3.86 1pycA5 GLY 88 HA3 -0.00 0.26 0.83 -0.51 4.01 4.59 1pycA5 VAL 89 H 0.00 -0.06 0.07 -0.55 8.24 7.70 1pycA5 VAL 89 HA 0.20 0.20 0.93 -0.75 4.13 4.71 1pycA5 VAL 89 HB -0.28 -0.04 0.14 -0.04 2.12 1.90 1pycA5 VAL 89 HG13 0.06 0.04 -0.11 -0.04 0.97 0.91 1pycA5 VAL 89 HG23 -0.08 -0.01 -0.00 -0.04 0.95 0.82 1pycA5 ALA 90 H -0.04 0.34 -0.59 -0.55 8.40 7.57 1pycA5 ALA 90 HA -0.23 -0.01 0.46 -0.75 4.34 3.80 1pycA5 ALA 90 HB3 -0.80 0.05 0.01 -0.04 1.41 0.64 1pycA5 HIS 91 H 0.20 0.11 -0.15 -0.55 8.41 8.03 1pycA5 HIS 91 HA -0.12 0.16 0.53 -0.75 4.63 4.44 1pycA5 HIS 91 HB2 -0.03 0.05 -0.02 -0.04 3.26 3.22 1pycA5 HIS 91 HB3 -0.07 0.04 0.10 -0.04 3.20 3.22 1pycA5 HIS 91 HD2 -0.02 0.03 -0.07 -0.04 6.97 6.87 1pycA5 HIS 91 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.62 1pycA5 LEU 92 H -0.77 -0.03 -0.27 -0.55 8.37 6.74 1pycA5 LEU 92 HA -0.22 0.25 0.73 -0.75 4.35 4.35 1pycA5 LEU 92 HB2 -0.28 -0.04 0.06 -0.04 1.64 1.34 1pycA5 LEU 92 HB3 -0.18 -0.01 0.18 -0.04 1.64 1.59 1pycA5 LEU 92 HG -1.09 -0.06 0.01 -0.04 1.64 0.46 1pycA5 LEU 92 HD13 -0.11 0.01 0.00 -0.04 0.93 0.79 1pycA5 LEU 92 HD23 -0.22 0.01 -0.17 -0.04 0.89 0.47 1pycA5 CYS 93 H -0.32 0.11 -1.05 -0.55 8.50 6.69 1pycA5 CYS 93 HA -0.22 -0.09 0.75 -0.75 4.58 4.26 1pycA5 CYS 93 HB2 -0.18 0.00 0.14 -0.04 2.97 2.89 1pycA5 CYS 93 HB3 -0.21 0.19 0.25 -0.04 2.97 3.16 1pycA5 HIS 94 H -0.16 0.14 0.26 -0.55 8.41 8.11 1pycA5 HIS 94 HA -0.20 0.15 0.55 -0.75 4.63 4.38 1pycA5 HIS 94 HB2 -0.04 -0.07 0.00 -0.04 3.26 3.11 1pycA5 HIS 94 HB3 -0.02 0.09 -0.05 -0.04 3.20 3.19 1pycA5 HIS 94 HD2 -0.05 -0.05 -0.22 -0.04 6.97 6.60 1pycA5 HIS 94 HE1 0.02 -0.05 0.02 -0.04 7.75 7.70 1pycA5 TYR 95 H -0.03 0.25 0.16 -0.55 8.29 8.13 1pycA5 TYR 95 HA 0.06 0.06 0.92 -0.75 4.56 4.84 1pycA5 TYR 95 HB2 0.05 0.04 -0.06 -0.04 3.06 3.05 1pycA5 TYR 95 HB3 0.04 0.13 -0.11 -0.04 2.98 3.00 1pycA5 TYR 95 HD2 0.03 0.00 -0.16 -0.04 7.15 6.99 1pycA5 TYR 95 HE2 0.01 -0.11 -0.02 -0.04 6.85 6.69 1pycA5 MET 96 H 0.16 0.34 0.26 -0.55 8.47 8.69 1pycA5 MET 96 HA 0.13 0.14 0.90 -0.75 4.52 4.94 1pycA5 MET 96 HB2 0.09 0.27 -0.03 -0.04 2.15 2.44 1pycA5 MET 96 HB3 0.08 -0.00 -0.11 -0.04 2.03 1.96 1pycA5 MET 96 HG2 0.08 -0.11 0.04 -0.04 2.63 2.61 1pycA5 MET 96 HG3 0.08 -0.01 -0.06 -0.04 2.56 2.53 1pycA5 MET 96 HE3 0.05 0.04 -0.11 -0.04 2.10 2.04 1pycA5 GLU 97 H 0.16 0.18 0.16 -0.55 8.60 8.55 1pycA5 GLU 97 HA 0.09 0.12 0.76 -0.75 4.29 4.50 1pycA5 GLU 97 HB2 0.23 0.07 0.11 -0.04 2.09 2.45 1pycA5 GLU 97 HB3 0.33 -0.00 0.09 -0.04 1.99 2.37 1pycA5 GLU 97 HG2 0.21 0.07 0.04 -0.04 2.34 2.61 1pycA5 GLU 97 HG3 -0.03 -0.29 0.05 -0.04 2.34 2.03 1pycA5 GLN 98 H 0.01 0.12 0.17 -0.55 8.47 8.22 1pycA5 GLN 98 HA 0.01 0.16 0.31 -0.75 4.36 4.09 1pycA5 GLN 98 HB2 -0.04 -0.05 0.09 -0.04 2.15 2.11 1pycA5 GLN 98 HB3 -0.03 0.05 0.02 -0.04 2.02 2.02 1pycA5 GLN 98 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 1pycA5 GLN 98 HG3 0.01 -0.04 0.10 -0.04 2.39 2.42 1pycA5 GLN 98 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1pycA5 GLN 98 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1pycA5 THR 99 H -0.16 -0.03 -0.06 -0.55 8.28 7.48 1pycA5 THR 99 HA -0.20 0.18 0.62 -0.75 4.39 4.23 1pycA5 THR 99 HB -0.30 0.01 0.06 -0.04 4.32 4.04 1pycA5 THR 99 HG23 -0.78 -0.01 0.01 -0.04 1.22 0.39 1pycA5 TRP 100 H -0.13 -0.04 -0.30 -0.55 7.97 6.95 1pycA5 TRP 100 HA 0.00 0.20 0.36 -0.75 4.62 4.43 1pycA5 TRP 100 HB2 0.01 -0.04 0.05 -0.04 3.23 3.20 1pycA5 TRP 100 HB3 0.00 0.05 0.04 -0.04 3.23 3.29 1pycA5 TRP 100 HD1 0.01 -0.04 0.01 -0.04 7.22 7.16 1pycA5 TRP 100 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 1pycA5 TRP 100 HE3 0.00 0.05 -0.03 -0.04 7.59 7.57 1pycA5 TRP 100 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1pycA5 TRP 100 HZ3 0.00 0.02 -0.03 -0.04 7.13 7.08 1pycA5 TRP 100 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13