============================================================================= 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 -9.125 -3.866 -2.850 -99.200 -91.000 HIS 32 0.900 -11.001 3.356 -8.375 -99.200 -91.000 HIS 35 0.900 -6.993 -4.620 -8.993 -99.200 -91.000 TYR 36 0.840 -1.731 -5.718 -2.970 -99.200 -91.000 TRP 41 1.040 2.845 -13.945 -7.001 -99.200 -91.000 TRP6 41 1.020 4.600 -15.126 -5.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA3 ILE 60 HA -0.05 -0.04 0.15 -0.75 4.18 3.49 1pycA3 ILE 60 HB -0.03 -0.05 0.03 -0.04 1.89 1.80 1pycA3 ILE 60 HG12 -0.02 -0.05 -0.00 -0.04 1.49 1.38 1pycA3 ILE 60 HG13 -0.04 0.13 0.03 -0.04 1.21 1.29 1pycA3 ILE 60 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 1pycA3 ILE 60 HD13 -0.02 -0.02 0.04 -0.04 0.88 0.84 1pycA3 PRO 61 HA -0.16 0.06 0.60 -0.51 4.44 4.43 1pycA3 PRO 61 HB2 -0.07 -0.01 0.02 -0.04 2.28 2.18 1pycA3 PRO 61 HB3 -0.10 0.04 0.05 -0.04 2.02 1.97 1pycA3 PRO 61 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 1pycA3 PRO 61 HG3 -0.08 0.04 0.02 -0.04 2.03 1.97 1pycA3 PRO 61 HD2 -0.05 0.07 0.18 -0.04 3.68 3.84 1pycA3 PRO 61 HD3 -0.06 0.12 0.10 -0.04 3.65 3.77 1pycA3 LEU 62 H -0.20 0.09 0.17 -0.55 8.37 7.88 1pycA3 LEU 62 HA -0.07 0.14 0.51 -0.75 4.35 4.18 1pycA3 LEU 62 HB2 -0.15 -0.07 0.03 -0.04 1.64 1.40 1pycA3 LEU 62 HB3 -0.03 -0.03 0.15 -0.04 1.64 1.68 1pycA3 LEU 62 HG -0.35 0.04 0.09 -0.04 1.64 1.38 1pycA3 LEU 62 HD13 -0.23 -0.01 0.08 -0.04 0.93 0.73 1pycA3 LEU 62 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.72 1pycA3 SER 63 H 0.02 0.22 0.22 -0.55 8.46 8.38 1pycA3 SER 63 HA 0.10 0.07 0.88 -0.75 4.49 4.79 1pycA3 SER 63 HB2 0.04 -0.16 0.06 -0.04 3.95 3.85 1pycA3 SER 63 HB3 0.02 0.12 -0.03 -0.04 3.93 3.99 1pycA3 CYS 64 H 0.09 -0.00 0.19 -0.55 8.50 8.23 1pycA3 CYS 64 HA 0.02 0.33 0.89 -0.75 4.58 5.07 1pycA3 CYS 64 HB2 -0.20 0.04 0.16 -0.04 2.97 2.93 1pycA3 CYS 64 HB3 -0.29 0.02 0.00 -0.04 2.97 2.66 1pycA3 THR 65 H -0.04 0.36 0.31 -0.55 8.28 8.36 1pycA3 THR 65 HA 0.00 0.15 0.27 -0.75 4.39 4.06 1pycA3 THR 65 HB -0.00 0.05 0.13 -0.04 4.32 4.45 1pycA3 THR 65 HG23 0.02 0.07 0.09 -0.04 1.22 1.36 1pycA3 ILE 66 H -0.04 0.02 -0.06 -0.55 8.25 7.62 1pycA3 ILE 66 HA -0.03 0.25 0.79 -0.75 4.18 4.43 1pycA3 ILE 66 HB -0.04 -0.06 -0.05 -0.04 1.89 1.71 1pycA3 ILE 66 HG12 -0.07 0.09 0.03 -0.04 1.49 1.50 1pycA3 ILE 66 HG13 -0.08 -0.08 0.13 -0.04 1.21 1.14 1pycA3 ILE 66 HG23 -0.03 0.02 0.04 -0.04 0.93 0.92 1pycA3 ILE 66 HD13 -0.09 0.01 -0.04 -0.04 0.88 0.72 1pycA3 CYS 67 H -0.01 -0.01 -0.15 -0.55 8.50 7.79 1pycA3 CYS 67 HA -0.00 0.07 0.39 -0.75 4.58 4.28 1pycA3 CYS 67 HB2 0.02 -0.11 0.12 -0.04 2.97 2.96 1pycA3 CYS 67 HB3 0.01 0.29 0.00 -0.04 2.97 3.23 1pycA3 ARG 68 H 0.00 0.29 -0.31 -0.55 8.46 7.90 1pycA3 ARG 68 HA 0.01 0.16 0.70 -0.75 4.34 4.45 1pycA3 ARG 68 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1pycA3 ARG 68 HB3 0.01 0.05 -0.05 -0.04 1.80 1.77 1pycA3 ARG 68 HG2 0.01 0.04 0.01 -0.04 1.67 1.68 1pycA3 ARG 68 HG3 0.01 0.01 0.07 -0.04 1.67 1.71 1pycA3 ARG 68 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.15 1pycA3 ARG 68 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1pycA3 LYS 69 H -0.00 0.09 -0.40 -0.55 8.42 7.55 1pycA3 LYS 69 HA -0.00 0.12 0.48 -0.75 4.32 4.16 1pycA3 LYS 69 HB2 -0.01 0.09 0.18 -0.04 1.87 2.10 1pycA3 LYS 69 HB3 -0.01 0.01 0.18 -0.04 1.79 1.93 1pycA3 LYS 69 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 1pycA3 LYS 69 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 1pycA3 LYS 69 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 1pycA3 LYS 69 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1pycA3 LYS 69 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1pycA3 LYS 69 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1pycA3 ARG 70 H -0.01 0.34 0.02 -0.55 8.46 8.26 1pycA3 ARG 70 HA -0.00 0.12 0.47 -0.75 4.34 4.18 1pycA3 ARG 70 HB2 -0.00 -0.11 -0.05 -0.04 1.90 1.69 1pycA3 ARG 70 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 1pycA3 ARG 70 HG2 -0.01 0.17 0.10 -0.04 1.67 1.89 1pycA3 ARG 70 HG3 -0.01 -0.10 -0.05 -0.04 1.67 1.48 1pycA3 ARG 70 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1pycA3 ARG 70 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1pycA3 LYS 71 H -0.00 0.08 -0.36 -0.55 8.42 7.58 1pycA3 LYS 71 HA 0.00 0.16 0.34 -0.75 4.32 4.07 1pycA3 LYS 71 HB2 -0.00 0.05 -0.22 -0.04 1.87 1.66 1pycA3 LYS 71 HB3 -0.00 0.06 0.32 -0.04 1.79 2.13 1pycA3 LYS 71 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 1pycA3 LYS 71 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.38 1pycA3 LYS 71 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.59 1pycA3 LYS 71 HD3 0.00 0.04 0.03 -0.04 1.68 1.70 1pycA3 LYS 71 HE2 0.00 0.18 -0.01 -0.04 2.99 3.11 1pycA3 LYS 71 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 1pycA3 VAL 72 H 0.00 0.25 0.22 -0.55 8.24 8.16 1pycA3 VAL 72 HA 0.00 0.22 0.77 -0.75 4.13 4.37 1pycA3 VAL 72 HB 0.00 -0.15 0.01 -0.04 2.12 1.94 1pycA3 VAL 72 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 1pycA3 VAL 72 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.75 1pycA3 LYS 73 H 0.00 0.17 0.08 -0.55 8.42 8.13 1pycA3 LYS 73 HA 0.00 0.13 0.74 -0.75 4.32 4.44 1pycA3 LYS 73 HB2 0.00 -0.05 0.18 -0.04 1.87 1.95 1pycA3 LYS 73 HB3 -0.00 0.12 0.02 -0.04 1.79 1.89 1pycA3 LYS 73 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 1pycA3 LYS 73 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 1pycA3 LYS 73 HD2 -0.00 -0.00 -0.31 -0.04 1.69 1.34 1pycA3 LYS 73 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1pycA3 LYS 73 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1pycA3 LYS 73 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 1pycA3 CYS 74 H 0.02 0.25 0.13 -0.55 8.50 8.35 1pycA3 CYS 74 HA 0.04 -0.05 0.52 -0.75 4.58 4.34 1pycA3 CYS 74 HB2 0.05 0.01 0.17 -0.04 2.97 3.16 1pycA3 CYS 74 HB3 0.05 0.31 0.05 -0.04 2.97 3.34 1pycA3 ASP 75 H 0.11 -0.15 0.21 -0.55 8.40 8.01 1pycA3 ASP 75 HA -0.00 0.34 0.62 -0.75 4.63 4.83 1pycA3 ASP 75 HB2 0.06 -0.27 0.20 -0.04 2.71 2.66 1pycA3 ASP 75 HB3 0.01 0.15 -0.03 -0.04 2.70 2.79 1pycA3 LYS 76 H 0.09 -0.17 0.19 -0.55 8.42 7.97 1pycA3 LYS 76 HA -0.69 -0.01 0.24 -0.75 4.32 3.11 1pycA3 LYS 76 HB2 -0.26 0.06 -0.13 -0.04 1.87 1.50 1pycA3 LYS 76 HB3 -0.21 0.13 0.32 -0.04 1.79 1.99 1pycA3 LYS 76 HG2 -0.32 0.04 0.07 -0.04 1.46 1.20 1pycA3 LYS 76 HG3 -0.57 -0.01 0.05 -0.04 1.46 0.89 1pycA3 LYS 76 HD2 -1.13 -0.11 -0.06 -0.04 1.69 0.35 1pycA3 LYS 76 HD3 -0.37 0.05 -0.00 -0.04 1.68 1.32 1pycA3 LYS 76 HE2 -0.31 0.00 -0.04 -0.04 2.99 2.60 1pycA3 LYS 76 HE3 -0.37 0.04 0.02 -0.04 2.99 2.63 1pycA3 LEU 77 H 0.04 -0.19 -0.08 -0.55 8.37 7.59 1pycA3 LEU 77 HA -0.03 0.21 0.73 -0.75 4.35 4.50 1pycA3 LEU 77 HB2 0.00 0.11 0.00 -0.04 1.64 1.71 1pycA3 LEU 77 HB3 -0.00 0.00 -0.06 -0.04 1.64 1.55 1pycA3 LEU 77 HG 0.06 -0.32 0.04 -0.04 1.64 1.38 1pycA3 LEU 77 HD13 0.03 0.05 -0.25 -0.04 0.93 0.73 1pycA3 LEU 77 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1pycA3 ARG 78 H -0.02 0.12 0.09 -0.55 8.46 8.10 1pycA3 ARG 78 HA 0.01 0.23 0.26 -0.75 4.34 4.08 1pycA3 ARG 78 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.87 1pycA3 ARG 78 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 1pycA3 ARG 78 HG2 -0.03 0.02 0.03 -0.04 1.67 1.64 1pycA3 ARG 78 HG3 -0.01 0.00 0.01 -0.04 1.67 1.63 1pycA3 ARG 78 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1pycA3 ARG 78 HD3 -0.01 0.03 -0.16 -0.04 3.22 3.04 1pycA3 PRO 79 HA -0.10 0.04 0.38 -0.51 4.44 4.26 1pycA3 PRO 79 HB2 -0.69 0.05 0.01 -0.04 2.28 1.60 1pycA3 PRO 79 HB3 -0.16 0.03 0.10 -0.04 2.02 1.95 1pycA3 PRO 79 HG2 -0.06 -0.07 0.17 -0.04 2.03 2.03 1pycA3 PRO 79 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 1pycA3 PRO 79 HD2 -0.01 0.16 0.52 -0.04 3.68 4.31 1pycA3 PRO 79 HD3 -0.03 0.08 -0.07 -0.04 3.65 3.60 1pycA3 HIS 80 H -0.08 0.17 0.08 -0.55 8.41 8.03 1pycA3 HIS 80 HA -0.02 0.12 0.78 -0.75 4.63 4.76 1pycA3 HIS 80 HB2 -0.02 0.01 -0.01 -0.04 3.26 3.20 1pycA3 HIS 80 HB3 -0.08 -0.12 0.06 -0.04 3.20 3.01 1pycA3 HIS 80 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1pycA3 HIS 80 HE1 -0.11 0.03 0.02 -0.04 7.75 7.66 1pycA3 CYS 81 H 0.06 0.02 0.14 -0.55 8.50 8.17 1pycA3 CYS 81 HA 0.12 0.27 0.35 -0.75 4.58 4.57 1pycA3 CYS 81 HB2 0.12 -0.06 0.25 -0.04 2.97 3.25 1pycA3 CYS 81 HB3 0.23 0.06 0.19 -0.04 2.97 3.41 1pycA3 GLN 82 H 0.05 0.18 0.16 -0.55 8.47 8.31 1pycA3 GLN 82 HA 0.03 0.14 0.25 -0.75 4.36 4.03 1pycA3 GLN 82 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 1pycA3 GLN 82 HB3 0.02 0.07 -0.06 -0.04 2.02 2.00 1pycA3 GLN 82 HG2 0.02 0.01 0.07 -0.04 2.40 2.46 1pycA3 GLN 82 HG3 0.02 0.04 0.02 -0.04 2.39 2.43 1pycA3 GLN 82 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1pycA3 GLN 82 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 1pycA3 GLN 83 H 0.02 -0.02 -0.30 -0.55 8.47 7.63 1pycA3 GLN 83 HA 0.01 0.23 0.68 -0.75 4.36 4.53 1pycA3 GLN 83 HB2 0.01 0.08 0.04 -0.04 2.15 2.23 1pycA3 GLN 83 HB3 -0.00 -0.16 0.05 -0.04 2.02 1.87 1pycA3 GLN 83 HG2 -0.01 -0.03 -0.27 -0.04 2.40 2.05 1pycA3 GLN 83 HG3 -0.00 0.09 -0.02 -0.04 2.39 2.41 1pycA3 GLN 83 HE21 -0.00 0.05 -0.05 -0.04 6.97 6.93 1pycA3 GLN 83 HE22 -0.00 0.04 -0.08 -0.04 7.69 7.61 1pycA3 CYS 84 H -0.01 0.07 -0.07 -0.55 8.50 7.94 1pycA3 CYS 84 HA -0.02 -0.01 0.26 -0.75 4.58 4.05 1pycA3 CYS 84 HB2 -0.03 0.10 -0.05 -0.04 2.97 2.96 1pycA3 CYS 84 HB3 -0.08 0.08 -0.42 -0.04 2.97 2.51 1pycA3 THR 85 H 0.02 0.28 -0.43 -0.55 8.28 7.60 1pycA3 THR 85 HA 0.02 0.07 0.59 -0.75 4.39 4.32 1pycA3 THR 85 HB 0.03 -0.00 -0.05 -0.04 4.32 4.25 1pycA3 THR 85 HG23 0.03 0.01 -0.11 -0.04 1.22 1.12 1pycA3 LYS 86 H 0.01 0.24 -0.23 -0.55 8.42 7.88 1pycA3 LYS 86 HA 0.01 0.10 0.36 -0.75 4.32 4.03 1pycA3 LYS 86 HB2 0.01 0.13 0.17 -0.04 1.87 2.13 1pycA3 LYS 86 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 1pycA3 LYS 86 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1pycA3 LYS 86 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1pycA3 LYS 86 HD2 0.01 0.06 0.06 -0.04 1.69 1.78 1pycA3 LYS 86 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1pycA3 LYS 86 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1pycA3 LYS 86 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1pycA3 THR 87 H 0.00 0.15 -0.16 -0.55 8.28 7.72 1pycA3 THR 87 HA 0.00 0.16 0.64 -0.75 4.39 4.44 1pycA3 THR 87 HB -0.00 -0.28 0.07 -0.04 4.32 4.07 1pycA3 THR 87 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 1pycA3 GLY 88 H -0.00 0.08 -0.13 -0.55 8.43 7.83 1pycA3 GLY 88 HA2 -0.01 0.10 0.26 -0.51 4.01 3.85 1pycA3 GLY 88 HA3 -0.01 0.25 0.84 -0.51 4.01 4.59 1pycA3 VAL 89 H 0.01 -0.01 0.08 -0.55 8.24 7.77 1pycA3 VAL 89 HA 0.29 0.26 0.91 -0.75 4.13 4.83 1pycA3 VAL 89 HB -0.08 -0.03 0.17 -0.04 2.12 2.13 1pycA3 VAL 89 HG13 0.06 0.05 -0.11 -0.04 0.97 0.93 1pycA3 VAL 89 HG23 -0.05 -0.02 0.01 -0.04 0.95 0.84 1pycA3 ALA 90 H -0.03 0.31 -0.39 -0.55 8.40 7.75 1pycA3 ALA 90 HA -0.23 -0.05 0.25 -0.75 4.34 3.55 1pycA3 ALA 90 HB3 -0.36 0.05 0.00 -0.04 1.41 1.06 1pycA3 HIS 91 H 0.11 0.09 -0.39 -0.55 8.41 7.68 1pycA3 HIS 91 HA -0.20 0.15 0.51 -0.75 4.63 4.33 1pycA3 HIS 91 HB2 -0.05 0.05 0.04 -0.04 3.26 3.26 1pycA3 HIS 91 HB3 -0.09 0.01 0.07 -0.04 3.20 3.15 1pycA3 HIS 91 HD2 -0.02 0.02 -0.08 -0.04 6.97 6.85 1pycA3 HIS 91 HE1 -0.04 0.03 0.02 -0.04 7.75 7.71 1pycA3 LEU 92 H -0.31 0.25 -0.34 -0.55 8.37 7.42 1pycA3 LEU 92 HA -0.20 0.22 0.74 -0.75 4.35 4.36 1pycA3 LEU 92 HB2 -0.28 0.01 0.10 -0.04 1.64 1.43 1pycA3 LEU 92 HB3 -0.20 -0.05 0.19 -0.04 1.64 1.53 1pycA3 LEU 92 HG -1.38 -0.04 -0.03 -0.04 1.64 0.14 1pycA3 LEU 92 HD13 -0.19 0.00 0.00 -0.04 0.93 0.70 1pycA3 LEU 92 HD23 -0.33 0.03 -0.18 -0.04 0.89 0.36 1pycA3 CYS 93 H -0.35 0.29 -0.83 -0.55 8.50 7.06 1pycA3 CYS 93 HA -0.23 -0.06 0.95 -0.75 4.58 4.48 1pycA3 CYS 93 HB2 -0.18 -0.06 0.08 -0.04 2.97 2.77 1pycA3 CYS 93 HB3 -0.18 0.25 0.23 -0.04 2.97 3.22 1pycA3 HIS 94 H -0.19 0.13 0.16 -0.55 8.41 7.96 1pycA3 HIS 94 HA -0.19 0.14 0.48 -0.75 4.63 4.30 1pycA3 HIS 94 HB2 -0.05 -0.08 -0.03 -0.04 3.26 3.06 1pycA3 HIS 94 HB3 -0.01 0.11 -0.05 -0.04 3.20 3.20 1pycA3 HIS 94 HD2 -0.05 -0.06 -0.19 -0.04 6.97 6.63 1pycA3 HIS 94 HE1 0.07 -0.04 0.03 -0.04 7.75 7.76 1pycA3 TYR 95 H -0.01 0.23 0.09 -0.55 8.29 8.05 1pycA3 TYR 95 HA 0.03 0.06 0.74 -0.75 4.56 4.63 1pycA3 TYR 95 HB2 0.01 0.11 -0.06 -0.04 3.06 3.08 1pycA3 TYR 95 HB3 -0.02 0.07 -0.10 -0.04 2.98 2.88 1pycA3 TYR 95 HD2 0.01 0.01 -0.14 -0.04 7.15 6.99 1pycA3 TYR 95 HE2 -0.02 -0.01 0.02 -0.04 6.85 6.80 1pycA3 MET 96 H 0.13 0.26 0.21 -0.55 8.47 8.52 1pycA3 MET 96 HA 0.09 -0.03 0.25 -0.75 4.52 4.08 1pycA3 MET 96 HB2 0.07 0.03 0.17 -0.04 2.15 2.38 1pycA3 MET 96 HB3 0.07 0.00 0.03 -0.04 2.03 2.09 1pycA3 MET 96 HG2 0.05 -0.02 0.02 -0.04 2.63 2.64 1pycA3 MET 96 HG3 0.06 0.06 0.14 -0.04 2.56 2.78 1pycA3 MET 96 HE3 0.02 -0.00 -0.10 -0.04 2.10 1.98 1pycA3 GLU 97 H 0.10 0.07 0.13 -0.55 8.60 8.35 1pycA3 GLU 97 HA 0.12 -0.05 0.45 -0.75 4.29 4.05 1pycA3 GLU 97 HB2 0.19 0.01 -0.08 -0.04 2.09 2.17 1pycA3 GLU 97 HB3 0.42 0.16 0.30 -0.04 1.99 2.82 1pycA3 GLU 97 HG2 0.15 -0.22 -0.05 -0.04 2.34 2.18 1pycA3 GLU 97 HG3 0.10 0.01 0.05 -0.04 2.34 2.47 1pycA3 GLN 98 H 0.10 0.16 0.09 -0.55 8.47 8.27 1pycA3 GLN 98 HA 0.19 0.23 0.63 -0.75 4.36 4.65 1pycA3 GLN 98 HB2 0.05 0.00 0.11 -0.04 2.15 2.28 1pycA3 GLN 98 HB3 0.09 0.04 0.17 -0.04 2.02 2.28 1pycA3 GLN 98 HG2 0.12 0.11 -0.09 -0.04 2.40 2.50 1pycA3 GLN 98 HG3 0.06 -0.12 -0.05 -0.04 2.39 2.25 1pycA3 GLN 98 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.86 1pycA3 GLN 98 HE22 -0.10 0.02 0.00 -0.04 7.69 7.58 1pycA3 THR 99 H 0.14 0.12 -0.30 -0.55 8.28 7.68 1pycA3 THR 99 HA -0.01 0.22 0.84 -0.75 4.39 4.69 1pycA3 THR 99 HB -0.07 -0.05 0.02 -0.04 4.32 4.18 1pycA3 THR 99 HG23 -0.40 0.00 -0.12 -0.04 1.22 0.67 1pycA3 TRP 100 H 0.32 0.07 -0.15 -0.55 7.97 7.66 1pycA3 TRP 100 HA 0.00 0.14 0.25 -0.75 4.62 4.26 1pycA3 TRP 100 HB2 0.01 0.06 0.05 -0.04 3.23 3.31 1pycA3 TRP 100 HB3 -0.01 0.03 0.05 -0.04 3.23 3.25 1pycA3 TRP 100 HD1 0.02 0.11 0.01 -0.04 7.22 7.31 1pycA3 TRP 100 HE1 0.01 -0.01 0.02 -0.04 10.20 10.18 1pycA3 TRP 100 HE3 -0.01 -0.00 0.01 -0.04 7.59 7.54 1pycA3 TRP 100 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1pycA3 TRP 100 HZ3 -0.01 -0.00 -0.00 -0.04 7.13 7.07 1pycA3 TRP 100 HH2 -0.00 0.01 -0.00 -0.04 7.19 7.15