============================================================================= 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 -9.160 -3.817 -2.549 -99.200 -91.000 HIS 32 0.900 -12.246 2.712 -7.220 -99.200 -91.000 HIS 35 0.900 -6.984 -4.080 -9.496 -99.200 -91.000 TYR 36 0.840 -1.865 -5.510 -3.054 -99.200 -91.000 TRP 41 1.040 9.407 -9.561 -6.196 -99.200 -91.000 TRP6 41 1.020 11.741 -9.735 -6.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA2 ILE 60 HA -1.04 -0.15 0.15 -0.75 4.18 2.39 1pycA2 ILE 60 HB -0.42 0.02 0.04 -0.04 1.89 1.49 1pycA2 ILE 60 HG12 -0.57 -0.07 0.03 -0.04 1.49 0.84 1pycA2 ILE 60 HG13 -1.35 0.02 0.02 -0.04 1.21 -0.14 1pycA2 ILE 60 HG23 -0.14 -0.02 -0.08 -0.04 0.93 0.65 1pycA2 ILE 60 HD13 -0.24 0.00 0.01 -0.04 0.88 0.61 1pycA2 PRO 61 HA -0.08 0.03 0.75 -0.51 4.44 4.63 1pycA2 PRO 61 HB2 -0.07 0.00 -0.05 -0.04 2.28 2.12 1pycA2 PRO 61 HB3 -0.08 0.04 0.04 -0.04 2.02 1.97 1pycA2 PRO 61 HG2 -0.10 0.02 0.04 -0.04 2.03 1.94 1pycA2 PRO 61 HG3 -0.11 0.01 0.03 -0.04 2.03 1.93 1pycA2 PRO 61 HD2 -0.24 0.15 0.17 -0.04 3.68 3.73 1pycA2 PRO 61 HD3 -0.23 0.05 0.05 -0.04 3.65 3.48 1pycA2 LEU 62 H -0.03 0.09 0.09 -0.55 8.37 7.98 1pycA2 LEU 62 HA 0.19 0.13 0.44 -0.75 4.35 4.36 1pycA2 LEU 62 HB2 0.05 -0.04 -0.08 -0.04 1.64 1.52 1pycA2 LEU 62 HB3 0.19 0.00 -0.08 -0.04 1.64 1.71 1pycA2 LEU 62 HG 0.08 0.10 0.04 -0.04 1.64 1.81 1pycA2 LEU 62 HD13 0.14 -0.03 -0.12 -0.04 0.93 0.88 1pycA2 LEU 62 HD23 0.27 0.02 -0.04 -0.04 0.89 1.11 1pycA2 SER 63 H 0.18 0.22 0.13 -0.55 8.46 8.45 1pycA2 SER 63 HA 0.19 0.05 0.86 -0.75 4.49 4.84 1pycA2 SER 63 HB2 0.12 0.07 0.01 -0.04 3.95 4.10 1pycA2 SER 63 HB3 0.10 -0.07 0.04 -0.04 3.93 3.96 1pycA2 CYS 64 H 0.15 0.01 0.17 -0.55 8.50 8.29 1pycA2 CYS 64 HA 0.06 0.29 0.94 -0.75 4.58 5.11 1pycA2 CYS 64 HB2 -0.18 0.13 0.18 -0.04 2.97 3.05 1pycA2 CYS 64 HB3 -0.36 0.02 -0.03 -0.04 2.97 2.55 1pycA2 THR 65 H -0.01 0.40 0.34 -0.55 8.28 8.46 1pycA2 THR 65 HA 0.02 0.18 0.34 -0.75 4.39 4.18 1pycA2 THR 65 HB 0.01 0.10 0.16 -0.04 4.32 4.55 1pycA2 THR 65 HG23 0.01 0.05 0.24 -0.04 1.22 1.48 1pycA2 ILE 66 H -0.02 0.05 -0.03 -0.55 8.25 7.70 1pycA2 ILE 66 HA -0.01 0.22 0.59 -0.75 4.18 4.23 1pycA2 ILE 66 HB -0.02 -0.08 -0.01 -0.04 1.89 1.74 1pycA2 ILE 66 HG12 -0.03 0.09 0.02 -0.04 1.49 1.53 1pycA2 ILE 66 HG13 -0.04 -0.07 0.13 -0.04 1.21 1.18 1pycA2 ILE 66 HG23 -0.02 0.02 0.01 -0.04 0.93 0.91 1pycA2 ILE 66 HD13 -0.07 0.02 -0.04 -0.04 0.88 0.76 1pycA2 CYS 67 H 0.01 0.01 -0.21 -0.55 8.50 7.76 1pycA2 CYS 67 HA 0.02 0.08 0.40 -0.75 4.58 4.33 1pycA2 CYS 67 HB2 0.06 -0.05 0.10 -0.04 2.97 3.03 1pycA2 CYS 67 HB3 0.04 0.19 -0.05 -0.04 2.97 3.12 1pycA2 ARG 68 H 0.03 0.28 -0.36 -0.55 8.46 7.86 1pycA2 ARG 68 HA 0.04 0.13 0.64 -0.75 4.34 4.40 1pycA2 ARG 68 HB2 0.06 0.03 0.01 -0.04 1.90 1.95 1pycA2 ARG 68 HB3 0.03 0.08 -0.03 -0.04 1.80 1.84 1pycA2 ARG 68 HG2 0.04 0.03 0.05 -0.04 1.67 1.76 1pycA2 ARG 68 HG3 0.06 -0.02 0.05 -0.04 1.67 1.72 1pycA2 ARG 68 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.20 1pycA2 ARG 68 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 1pycA2 LYS 69 H 0.01 0.07 -0.47 -0.55 8.42 7.48 1pycA2 LYS 69 HA 0.01 0.12 0.55 -0.75 4.32 4.25 1pycA2 LYS 69 HB2 0.00 0.11 0.19 -0.04 1.87 2.14 1pycA2 LYS 69 HB3 0.00 0.02 0.20 -0.04 1.79 1.97 1pycA2 LYS 69 HG2 0.00 0.01 -0.14 -0.04 1.46 1.28 1pycA2 LYS 69 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1pycA2 LYS 69 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1pycA2 LYS 69 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1pycA2 LYS 69 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1pycA2 LYS 69 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1pycA2 ARG 70 H 0.01 0.31 0.03 -0.55 8.46 8.26 1pycA2 ARG 70 HA 0.01 0.12 0.48 -0.75 4.34 4.19 1pycA2 ARG 70 HB2 0.01 -0.07 -0.15 -0.04 1.90 1.65 1pycA2 ARG 70 HB3 0.01 0.02 -0.03 -0.04 1.80 1.75 1pycA2 ARG 70 HG2 0.00 0.21 0.09 -0.04 1.67 1.93 1pycA2 ARG 70 HG3 0.00 -0.06 -0.04 -0.04 1.67 1.53 1pycA2 ARG 70 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1pycA2 ARG 70 HD3 0.00 0.00 -0.13 -0.04 3.22 3.06 1pycA2 LYS 71 H 0.02 0.08 -0.35 -0.55 8.42 7.61 1pycA2 LYS 71 HA 0.02 0.15 0.40 -0.75 4.32 4.14 1pycA2 LYS 71 HB2 0.02 0.06 -0.15 -0.04 1.87 1.76 1pycA2 LYS 71 HB3 0.02 0.07 0.31 -0.04 1.79 2.14 1pycA2 LYS 71 HG2 0.02 0.01 -0.06 -0.04 1.46 1.40 1pycA2 LYS 71 HG3 0.03 -0.00 0.01 -0.04 1.46 1.45 1pycA2 LYS 71 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1pycA2 LYS 71 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1pycA2 LYS 71 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1pycA2 LYS 71 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1pycA2 VAL 72 H 0.02 0.42 0.26 -0.55 8.24 8.39 1pycA2 VAL 72 HA 0.02 0.20 0.66 -0.75 4.13 4.26 1pycA2 VAL 72 HB 0.02 -0.03 0.07 -0.04 2.12 2.13 1pycA2 VAL 72 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1pycA2 VAL 72 HG23 0.02 -0.04 -0.11 -0.04 0.95 0.77 1pycA2 LYS 73 H 0.02 0.16 0.10 -0.55 8.42 8.14 1pycA2 LYS 73 HA 0.03 0.14 0.66 -0.75 4.32 4.39 1pycA2 LYS 73 HB2 0.01 0.02 0.08 -0.04 1.87 1.95 1pycA2 LYS 73 HB3 0.02 -0.06 0.15 -0.04 1.79 1.85 1pycA2 LYS 73 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.39 1pycA2 LYS 73 HG3 0.01 0.11 -0.16 -0.04 1.46 1.38 1pycA2 LYS 73 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1pycA2 LYS 73 HD3 0.02 -0.02 0.08 -0.04 1.68 1.71 1pycA2 LYS 73 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1pycA2 LYS 73 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1pycA2 CYS 74 H 0.05 0.23 0.20 -0.55 8.50 8.43 1pycA2 CYS 74 HA 0.08 -0.02 0.71 -0.75 4.58 4.60 1pycA2 CYS 74 HB2 0.10 0.02 0.17 -0.04 2.97 3.22 1pycA2 CYS 74 HB3 0.10 0.25 0.06 -0.04 2.97 3.34 1pycA2 ASP 75 H 0.14 -0.18 0.23 -0.55 8.40 8.04 1pycA2 ASP 75 HA 0.02 0.33 0.61 -0.75 4.63 4.83 1pycA2 ASP 75 HB2 0.08 -0.27 0.15 -0.04 2.71 2.63 1pycA2 ASP 75 HB3 0.03 0.14 -0.02 -0.04 2.70 2.80 1pycA2 LYS 76 H 0.13 -0.24 0.19 -0.55 8.42 7.95 1pycA2 LYS 76 HA -0.60 -0.00 0.28 -0.75 4.32 3.25 1pycA2 LYS 76 HB2 -0.15 0.07 -0.28 -0.04 1.87 1.47 1pycA2 LYS 76 HB3 -0.18 0.07 0.27 -0.04 1.79 1.91 1pycA2 LYS 76 HG2 -0.62 0.00 -0.01 -0.04 1.46 0.79 1pycA2 LYS 76 HG3 -0.24 -0.13 0.08 -0.04 1.46 1.14 1pycA2 LYS 76 HD2 -0.31 0.03 0.02 -0.04 1.69 1.39 1pycA2 LYS 76 HD3 -0.99 0.05 -0.07 -0.04 1.68 0.62 1pycA2 LYS 76 HE2 -0.42 -0.08 -0.03 -0.04 2.99 2.42 1pycA2 LYS 76 HE3 -0.17 -0.01 0.03 -0.04 2.99 2.80 1pycA2 LEU 77 H 0.07 -0.22 -0.11 -0.55 8.37 7.56 1pycA2 LEU 77 HA -0.03 0.18 0.59 -0.75 4.35 4.35 1pycA2 LEU 77 HB2 0.06 0.11 -0.30 -0.04 1.64 1.47 1pycA2 LEU 77 HB3 0.01 0.14 -0.02 -0.04 1.64 1.73 1pycA2 LEU 77 HG 0.05 -0.32 -0.00 -0.04 1.64 1.32 1pycA2 LEU 77 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 1pycA2 LEU 77 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 1pycA2 ARG 78 H -0.02 0.16 0.11 -0.55 8.46 8.15 1pycA2 ARG 78 HA -0.02 0.27 0.78 -0.75 4.34 4.61 1pycA2 ARG 78 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.90 1pycA2 ARG 78 HB3 -0.04 0.02 0.02 -0.04 1.80 1.76 1pycA2 ARG 78 HG2 -0.04 0.01 -0.04 -0.04 1.67 1.55 1pycA2 ARG 78 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.61 1pycA2 ARG 78 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 1pycA2 ARG 78 HD3 -0.03 0.09 -0.08 -0.04 3.22 3.16 1pycA2 PRO 79 HA -0.13 0.06 0.41 -0.51 4.44 4.27 1pycA2 PRO 79 HB2 -0.91 0.06 -0.02 -0.04 2.28 1.36 1pycA2 PRO 79 HB3 -0.22 0.03 0.10 -0.04 2.02 1.89 1pycA2 PRO 79 HG2 -0.19 -0.05 0.13 -0.04 2.03 1.88 1pycA2 PRO 79 HG3 -0.10 0.05 0.08 -0.04 2.03 2.01 1pycA2 PRO 79 HD2 -0.04 0.15 0.57 -0.04 3.68 4.32 1pycA2 PRO 79 HD3 -0.06 0.08 -0.09 -0.04 3.65 3.54 1pycA2 HIS 80 H -0.10 0.21 -0.04 -0.55 8.41 7.94 1pycA2 HIS 80 HA 0.06 0.18 0.84 -0.75 4.63 4.96 1pycA2 HIS 80 HB2 0.00 -0.00 -0.04 -0.04 3.26 3.19 1pycA2 HIS 80 HB3 -0.04 -0.12 0.08 -0.04 3.20 3.07 1pycA2 HIS 80 HD2 -0.01 -0.03 -0.06 -0.04 6.97 6.83 1pycA2 HIS 80 HE1 -0.11 0.03 0.01 -0.04 7.75 7.63 1pycA2 CYS 81 H 0.14 0.06 0.14 -0.55 8.50 8.30 1pycA2 CYS 81 HA 0.14 0.18 0.36 -0.75 4.58 4.51 1pycA2 CYS 81 HB2 0.14 -0.05 0.26 -0.04 2.97 3.28 1pycA2 CYS 81 HB3 0.32 0.07 0.19 -0.04 2.97 3.50 1pycA2 GLN 82 H 0.06 0.17 0.17 -0.55 8.47 8.33 1pycA2 GLN 82 HA 0.04 0.15 0.29 -0.75 4.36 4.09 1pycA2 GLN 82 HB2 0.03 -0.01 0.07 -0.04 2.15 2.21 1pycA2 GLN 82 HB3 0.02 0.09 0.04 -0.04 2.02 2.13 1pycA2 GLN 82 HG2 0.03 0.08 0.04 -0.04 2.40 2.50 1pycA2 GLN 82 HG3 0.04 -0.11 0.10 -0.04 2.39 2.38 1pycA2 GLN 82 HE21 0.01 0.05 -0.01 -0.04 6.97 6.99 1pycA2 GLN 82 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1pycA2 GLN 83 H 0.04 -0.01 -0.20 -0.55 8.47 7.75 1pycA2 GLN 83 HA 0.02 0.20 0.50 -0.75 4.36 4.33 1pycA2 GLN 83 HB2 0.02 -0.16 0.05 -0.04 2.15 2.02 1pycA2 GLN 83 HB3 0.01 0.10 -0.01 -0.04 2.02 2.08 1pycA2 GLN 83 HG2 0.04 -0.12 0.06 -0.04 2.40 2.34 1pycA2 GLN 83 HG3 0.03 0.03 -0.06 -0.04 2.39 2.34 1pycA2 GLN 83 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.89 1pycA2 GLN 83 HE22 0.01 0.06 -0.02 -0.04 7.69 7.71 1pycA2 CYS 84 H 0.01 0.06 -0.08 -0.55 8.50 7.95 1pycA2 CYS 84 HA -0.01 0.04 0.28 -0.75 4.58 4.14 1pycA2 CYS 84 HB2 -0.01 0.05 -0.00 -0.04 2.97 2.97 1pycA2 CYS 84 HB3 -0.07 0.12 -0.30 -0.04 2.97 2.68 1pycA2 THR 85 H 0.03 0.35 -0.38 -0.55 8.28 7.74 1pycA2 THR 85 HA 0.03 0.04 0.60 -0.75 4.39 4.31 1pycA2 THR 85 HB 0.04 0.05 -0.05 -0.04 4.32 4.32 1pycA2 THR 85 HG23 0.04 0.01 -0.07 -0.04 1.22 1.15 1pycA2 LYS 86 H 0.02 0.23 -0.27 -0.55 8.42 7.85 1pycA2 LYS 86 HA 0.01 0.11 0.45 -0.75 4.32 4.14 1pycA2 LYS 86 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1pycA2 LYS 86 HB3 0.01 0.07 0.08 -0.04 1.79 1.91 1pycA2 LYS 86 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 1pycA2 LYS 86 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1pycA2 LYS 86 HD2 0.01 0.03 0.05 -0.04 1.69 1.73 1pycA2 LYS 86 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1pycA2 LYS 86 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1pycA2 LYS 86 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1pycA2 THR 87 H 0.01 0.14 -0.16 -0.55 8.28 7.71 1pycA2 THR 87 HA 0.01 0.14 0.48 -0.75 4.39 4.26 1pycA2 THR 87 HB -0.00 -0.26 0.08 -0.04 4.32 4.10 1pycA2 THR 87 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1pycA2 GLY 88 H 0.01 0.25 -0.09 -0.55 8.43 8.06 1pycA2 GLY 88 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 1pycA2 GLY 88 HA3 0.02 0.26 0.85 -0.51 4.01 4.63 1pycA2 VAL 89 H 0.02 0.17 0.10 -0.55 8.24 7.98 1pycA2 VAL 89 HA 0.03 0.22 0.76 -0.75 4.13 4.39 1pycA2 VAL 89 HB -0.01 0.09 -0.15 -0.04 2.12 2.01 1pycA2 VAL 89 HG13 -0.06 -0.02 -0.01 -0.04 0.97 0.84 1pycA2 VAL 89 HG23 -0.09 0.04 -0.00 -0.04 0.95 0.86 1pycA2 ALA 90 H 0.08 0.23 -0.21 -0.55 8.40 7.96 1pycA2 ALA 90 HA -0.21 -0.02 0.34 -0.75 4.34 3.70 1pycA2 ALA 90 HB3 -0.18 0.05 0.00 -0.04 1.41 1.24 1pycA2 HIS 91 H 0.25 0.08 -0.18 -0.55 8.41 8.02 1pycA2 HIS 91 HA -0.27 0.16 0.54 -0.75 4.63 4.31 1pycA2 HIS 91 HB2 -0.05 0.06 -0.06 -0.04 3.26 3.17 1pycA2 HIS 91 HB3 -0.08 0.03 0.06 -0.04 3.20 3.17 1pycA2 HIS 91 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.88 1pycA2 HIS 91 HE1 -0.04 0.31 0.21 -0.04 7.75 8.19 1pycA2 LEU 92 H -0.26 -0.02 -0.67 -0.55 8.37 6.87 1pycA2 LEU 92 HA -0.11 0.19 0.53 -0.75 4.35 4.21 1pycA2 LEU 92 HB2 -0.20 0.07 0.07 -0.04 1.64 1.55 1pycA2 LEU 92 HB3 -0.15 -0.03 0.12 -0.04 1.64 1.55 1pycA2 LEU 92 HG -0.49 -0.06 0.07 -0.04 1.64 1.12 1pycA2 LEU 92 HD13 -0.17 0.01 0.01 -0.04 0.93 0.74 1pycA2 LEU 92 HD23 -0.81 -0.01 -0.15 -0.04 0.89 -0.12 1pycA2 CYS 93 H -0.33 0.19 -0.82 -0.55 8.50 7.00 1pycA2 CYS 93 HA -0.20 -0.09 0.75 -0.75 4.58 4.29 1pycA2 CYS 93 HB2 -0.18 -0.06 0.15 -0.04 2.97 2.84 1pycA2 CYS 93 HB3 -0.25 0.27 0.24 -0.04 2.97 3.19 1pycA2 HIS 94 H -0.14 0.16 0.25 -0.55 8.41 8.13 1pycA2 HIS 94 HA -0.13 0.17 0.62 -0.75 4.63 4.53 1pycA2 HIS 94 HB2 -0.05 -0.06 0.02 -0.04 3.26 3.14 1pycA2 HIS 94 HB3 -0.01 0.06 -0.07 -0.04 3.20 3.14 1pycA2 HIS 94 HD2 0.04 -0.02 0.03 -0.04 6.97 6.97 1pycA2 HIS 94 HE1 -0.03 0.09 -0.00 -0.04 7.75 7.76 1pycA2 TYR 95 H 0.09 0.27 0.12 -0.55 8.29 8.22 1pycA2 TYR 95 HA 0.08 0.06 0.85 -0.75 4.56 4.79 1pycA2 TYR 95 HB2 0.07 0.05 -0.03 -0.04 3.06 3.11 1pycA2 TYR 95 HB3 0.07 0.03 -0.28 -0.04 2.98 2.76 1pycA2 TYR 95 HD2 0.05 0.01 -0.13 -0.04 7.15 7.04 1pycA2 TYR 95 HE2 0.02 0.00 0.07 -0.04 6.85 6.90 1pycA2 MET 96 H 0.15 0.40 0.18 -0.55 8.47 8.66 1pycA2 MET 96 HA 0.11 0.01 0.62 -0.75 4.52 4.50 1pycA2 MET 96 HB2 0.04 0.07 -0.15 -0.04 2.15 2.07 1pycA2 MET 96 HB3 0.06 0.07 -0.03 -0.04 2.03 2.09 1pycA2 MET 96 HG2 0.07 -0.05 -0.47 -0.04 2.63 2.14 1pycA2 MET 96 HG3 0.05 -0.02 0.05 -0.04 2.56 2.59 1pycA2 MET 96 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1pycA2 GLU 97 H 0.08 -0.04 0.13 -0.55 8.60 8.22 1pycA2 GLU 97 HA 0.02 0.23 0.43 -0.75 4.29 4.21 1pycA2 GLU 97 HB2 0.07 -0.16 0.11 -0.04 2.09 2.08 1pycA2 GLU 97 HB3 -0.07 0.07 -0.02 -0.04 1.99 1.94 1pycA2 GLU 97 HG2 0.09 0.12 0.10 -0.04 2.34 2.61 1pycA2 GLU 97 HG3 0.16 -0.13 -0.10 -0.04 2.34 2.23 1pycA2 GLN 98 H 0.05 -0.01 0.18 -0.55 8.47 8.14 1pycA2 GLN 98 HA 0.02 0.05 0.38 -0.75 4.36 4.06 1pycA2 GLN 98 HB2 0.02 -0.06 -0.00 -0.04 2.15 2.06 1pycA2 GLN 98 HB3 -0.02 0.17 0.22 -0.04 2.02 2.35 1pycA2 GLN 98 HG2 -0.01 0.03 0.03 -0.04 2.40 2.41 1pycA2 GLN 98 HG3 0.02 0.00 0.04 -0.04 2.39 2.41 1pycA2 GLN 98 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1pycA2 GLN 98 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1pycA2 THR 99 H -0.11 -0.30 0.12 -0.55 8.28 7.43 1pycA2 THR 99 HA -0.20 0.21 0.72 -0.75 4.39 4.36 1pycA2 THR 99 HB -0.31 0.13 -0.29 -0.04 4.32 3.80 1pycA2 THR 99 HG23 -1.18 -0.03 -0.16 -0.04 1.22 -0.19 1pycA2 TRP 100 H 0.00 -0.29 0.09 -0.55 7.97 7.22 1pycA2 TRP 100 HA 0.00 0.29 0.64 -0.75 4.62 4.79 1pycA2 TRP 100 HB2 0.00 -0.01 0.09 -0.04 3.23 3.28 1pycA2 TRP 100 HB3 -0.00 0.08 0.08 -0.04 3.23 3.35 1pycA2 TRP 100 HD1 0.01 -0.12 -0.13 -0.04 7.22 6.95 1pycA2 TRP 100 HE1 0.01 -0.01 -0.07 -0.04 10.20 10.08 1pycA2 TRP 100 HE3 0.00 -0.00 -0.00 -0.04 7.59 7.54 1pycA2 TRP 100 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.35 1pycA2 TRP 100 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 1pycA2 TRP 100 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.10