============================================================================= 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 -10.112 -2.343 -0.073 -99.200 -91.000 HIS 32 0.900 -10.549 3.350 -8.302 -99.200 -91.000 HIS 35 0.900 -6.869 -4.801 -9.270 -99.200 -91.000 TYR 36 0.840 -1.592 -5.994 -3.210 -99.200 -91.000 TRP 41 1.040 3.652 -10.036 -14.665 -99.200 -91.000 TRP6 41 1.020 5.351 -8.454 -14.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA1 ILE 60 HA -0.01 -0.07 0.18 -0.75 4.18 3.53 1pycA1 ILE 60 HB 0.00 0.11 0.03 -0.04 1.89 1.99 1pycA1 ILE 60 HG12 -0.02 0.00 -0.15 -0.04 1.49 1.29 1pycA1 ILE 60 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 1pycA1 ILE 60 HG23 0.01 -0.03 0.03 -0.04 0.93 0.90 1pycA1 ILE 60 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 1pycA1 PRO 61 HA -0.03 0.10 0.66 -0.51 4.44 4.66 1pycA1 PRO 61 HB2 -0.01 0.07 0.05 -0.04 2.28 2.35 1pycA1 PRO 61 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.05 1pycA1 PRO 61 HG2 0.00 0.04 -0.01 -0.04 2.03 2.03 1pycA1 PRO 61 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.03 1pycA1 PRO 61 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 1pycA1 PRO 61 HD3 -0.01 0.11 0.09 -0.04 3.65 3.80 1pycA1 LEU 62 H -0.03 0.04 0.12 -0.55 8.37 7.96 1pycA1 LEU 62 HA 0.00 0.19 0.55 -0.75 4.35 4.34 1pycA1 LEU 62 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.55 1pycA1 LEU 62 HB3 0.06 -0.14 0.11 -0.04 1.64 1.63 1pycA1 LEU 62 HG -0.07 0.01 0.01 -0.04 1.64 1.55 1pycA1 LEU 62 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.82 1pycA1 LEU 62 HD23 -0.11 0.02 -0.12 -0.04 0.89 0.64 1pycA1 SER 63 H 0.10 0.33 0.26 -0.55 8.46 8.60 1pycA1 SER 63 HA 0.15 -0.08 0.46 -0.75 4.49 4.27 1pycA1 SER 63 HB2 0.05 0.21 -0.10 -0.04 3.95 4.07 1pycA1 SER 63 HB3 0.06 0.05 -0.08 -0.04 3.93 3.92 1pycA1 CYS 64 H 0.10 0.00 0.20 -0.55 8.50 8.25 1pycA1 CYS 64 HA -0.01 0.31 0.82 -0.75 4.58 4.94 1pycA1 CYS 64 HB2 -0.31 0.09 0.11 -0.04 2.97 2.81 1pycA1 CYS 64 HB3 -0.44 -0.00 0.02 -0.04 2.97 2.50 1pycA1 THR 65 H -0.05 0.40 0.36 -0.55 8.28 8.44 1pycA1 THR 65 HA 0.02 0.15 0.14 -0.75 4.39 3.95 1pycA1 THR 65 HB 0.01 0.04 0.13 -0.04 4.32 4.46 1pycA1 THR 65 HG23 0.05 0.08 0.12 -0.04 1.22 1.43 1pycA1 ILE 66 H -0.05 -0.01 -0.06 -0.55 8.25 7.58 1pycA1 ILE 66 HA -0.02 0.27 0.87 -0.75 4.18 4.54 1pycA1 ILE 66 HB -0.03 -0.04 -0.15 -0.04 1.89 1.63 1pycA1 ILE 66 HG12 -0.09 0.03 -0.02 -0.04 1.49 1.36 1pycA1 ILE 66 HG13 -0.09 0.11 0.02 -0.04 1.21 1.21 1pycA1 ILE 66 HG23 -0.03 0.03 0.04 -0.04 0.93 0.93 1pycA1 ILE 66 HD13 -0.10 -0.05 -0.10 -0.04 0.88 0.59 1pycA1 CYS 67 H -0.02 -0.03 -0.15 -0.55 8.50 7.75 1pycA1 CYS 67 HA 0.00 0.07 0.37 -0.75 4.58 4.27 1pycA1 CYS 67 HB2 0.02 -0.02 0.09 -0.04 2.97 3.03 1pycA1 CYS 67 HB3 0.03 0.19 -0.07 -0.04 2.97 3.08 1pycA1 ARG 68 H 0.02 0.34 -0.27 -0.55 8.46 7.99 1pycA1 ARG 68 HA 0.02 0.13 0.58 -0.75 4.34 4.32 1pycA1 ARG 68 HB2 0.04 0.02 -0.02 -0.04 1.90 1.90 1pycA1 ARG 68 HB3 0.03 0.05 -0.08 -0.04 1.80 1.76 1pycA1 ARG 68 HG2 0.03 0.03 -0.02 -0.04 1.67 1.67 1pycA1 ARG 68 HG3 0.03 0.00 0.03 -0.04 1.67 1.70 1pycA1 ARG 68 HD2 0.06 -0.01 -0.05 -0.04 3.22 3.17 1pycA1 ARG 68 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.18 1pycA1 LYS 69 H 0.01 0.08 -0.46 -0.55 8.42 7.49 1pycA1 LYS 69 HA 0.01 0.13 0.49 -0.75 4.32 4.20 1pycA1 LYS 69 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 1pycA1 LYS 69 HB3 0.00 -0.01 0.01 -0.04 1.79 1.76 1pycA1 LYS 69 HG2 0.00 0.12 0.12 -0.04 1.46 1.66 1pycA1 LYS 69 HG3 -0.00 -0.04 0.10 -0.04 1.46 1.47 1pycA1 LYS 69 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1pycA1 LYS 69 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1pycA1 LYS 69 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1pycA1 LYS 69 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1pycA1 ARG 70 H 0.00 0.29 -0.02 -0.55 8.46 8.18 1pycA1 ARG 70 HA 0.00 0.12 0.56 -0.75 4.34 4.27 1pycA1 ARG 70 HB2 0.01 -0.06 -0.17 -0.04 1.90 1.64 1pycA1 ARG 70 HB3 0.00 0.02 -0.02 -0.04 1.80 1.76 1pycA1 ARG 70 HG2 -0.00 0.14 0.03 -0.04 1.67 1.79 1pycA1 ARG 70 HG3 0.00 -0.08 -0.07 -0.04 1.67 1.49 1pycA1 ARG 70 HD2 0.00 0.03 -0.03 -0.04 3.22 3.17 1pycA1 ARG 70 HD3 -0.00 0.00 -0.08 -0.04 3.22 3.10 1pycA1 LYS 71 H 0.01 0.10 -0.40 -0.55 8.42 7.57 1pycA1 LYS 71 HA 0.01 0.10 0.35 -0.75 4.32 4.03 1pycA1 LYS 71 HB2 0.01 0.08 -0.19 -0.04 1.87 1.74 1pycA1 LYS 71 HB3 0.01 0.07 0.27 -0.04 1.79 2.11 1pycA1 LYS 71 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1pycA1 LYS 71 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 1pycA1 LYS 71 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 1pycA1 LYS 71 HD3 0.02 0.12 0.04 -0.04 1.68 1.82 1pycA1 LYS 71 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1pycA1 LYS 71 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1pycA1 VAL 72 H 0.01 0.44 0.23 -0.55 8.24 8.38 1pycA1 VAL 72 HA 0.01 0.21 0.73 -0.75 4.13 4.33 1pycA1 VAL 72 HB 0.02 -0.02 0.04 -0.04 2.12 2.11 1pycA1 VAL 72 HG13 0.01 0.03 -0.16 -0.04 0.97 0.80 1pycA1 VAL 72 HG23 0.01 -0.05 -0.09 -0.04 0.95 0.79 1pycA1 LYS 73 H 0.02 0.16 0.10 -0.55 8.42 8.14 1pycA1 LYS 73 HA 0.02 0.12 0.66 -0.75 4.32 4.36 1pycA1 LYS 73 HB2 0.01 -0.06 0.16 -0.04 1.87 1.95 1pycA1 LYS 73 HB3 0.02 0.14 -0.02 -0.04 1.79 1.89 1pycA1 LYS 73 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1pycA1 LYS 73 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1pycA1 LYS 73 HD2 0.01 -0.01 -0.22 -0.04 1.69 1.43 1pycA1 LYS 73 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 1pycA1 LYS 73 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1pycA1 LYS 73 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1pycA1 CYS 74 H 0.04 0.25 0.22 -0.55 8.50 8.47 1pycA1 CYS 74 HA 0.07 -0.09 0.60 -0.75 4.58 4.42 1pycA1 CYS 74 HB2 0.07 0.07 0.22 -0.04 2.97 3.29 1pycA1 CYS 74 HB3 0.08 0.26 0.06 -0.04 2.97 3.33 1pycA1 ASP 75 H 0.14 -0.19 0.22 -0.55 8.40 8.03 1pycA1 ASP 75 HA 0.02 0.35 0.67 -0.75 4.63 4.92 1pycA1 ASP 75 HB2 0.07 -0.29 0.16 -0.04 2.71 2.61 1pycA1 ASP 75 HB3 0.03 0.14 -0.03 -0.04 2.70 2.80 1pycA1 LYS 76 H 0.15 -0.21 0.18 -0.55 8.42 7.99 1pycA1 LYS 76 HA -0.40 0.01 0.23 -0.75 4.32 3.40 1pycA1 LYS 76 HB2 -0.14 0.22 0.17 -0.04 1.87 2.08 1pycA1 LYS 76 HB3 -0.33 0.03 0.13 -0.04 1.79 1.57 1pycA1 LYS 76 HG2 -0.26 0.06 -0.07 -0.04 1.46 1.15 1pycA1 LYS 76 HG3 -0.55 -0.10 -0.09 -0.04 1.46 0.68 1pycA1 LYS 76 HD2 -0.01 -0.27 -0.53 -0.04 1.69 0.84 1pycA1 LYS 76 HD3 -0.07 0.16 -0.31 -0.04 1.68 1.43 1pycA1 LYS 76 HE2 0.00 -0.14 -0.35 -0.04 2.99 2.47 1pycA1 LYS 76 HE3 -0.00 0.17 -0.16 -0.04 2.99 2.95 1pycA1 LEU 77 H 0.08 -0.17 -0.12 -0.55 8.37 7.62 1pycA1 LEU 77 HA -0.02 0.21 0.75 -0.75 4.35 4.54 1pycA1 LEU 77 HB2 0.02 0.06 -0.19 -0.04 1.64 1.49 1pycA1 LEU 77 HB3 -0.02 0.17 -0.13 -0.04 1.64 1.62 1pycA1 LEU 77 HG 0.03 -0.33 -0.02 -0.04 1.64 1.28 1pycA1 LEU 77 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.86 1pycA1 LEU 77 HD23 -0.01 0.04 -0.18 -0.04 0.89 0.71 1pycA1 ARG 78 H -0.02 0.18 0.06 -0.55 8.46 8.12 1pycA1 ARG 78 HA 0.06 0.25 0.61 -0.75 4.34 4.51 1pycA1 ARG 78 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 1pycA1 ARG 78 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 1pycA1 ARG 78 HG2 0.00 -0.00 0.00 -0.04 1.67 1.63 1pycA1 ARG 78 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 1pycA1 ARG 78 HD2 -0.07 -0.05 -0.35 -0.04 3.22 2.71 1pycA1 ARG 78 HD3 -0.05 0.03 -0.03 -0.04 3.22 3.13 1pycA1 PRO 79 HA 0.06 0.04 0.38 -0.51 4.44 4.41 1pycA1 PRO 79 HB2 0.18 0.05 0.01 -0.04 2.28 2.47 1pycA1 PRO 79 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 1pycA1 PRO 79 HG2 -0.63 -0.08 0.16 -0.04 2.03 1.44 1pycA1 PRO 79 HG3 -0.09 0.05 0.09 -0.04 2.03 2.04 1pycA1 PRO 79 HD2 -0.19 0.15 0.48 -0.04 3.68 4.08 1pycA1 PRO 79 HD3 -0.07 0.08 -0.07 -0.04 3.65 3.55 1pycA1 HIS 80 H -0.43 0.19 0.08 -0.55 8.41 7.70 1pycA1 HIS 80 HA 0.03 0.12 0.90 -0.75 4.63 4.93 1pycA1 HIS 80 HB2 -0.01 -0.10 -0.07 -0.04 3.26 3.04 1pycA1 HIS 80 HB3 -0.05 0.12 0.09 -0.04 3.20 3.33 1pycA1 HIS 80 HD2 0.00 -0.02 -0.17 -0.04 6.97 6.74 1pycA1 HIS 80 HE1 0.01 0.04 -0.00 -0.04 7.75 7.75 1pycA1 CYS 81 H 0.12 0.01 0.15 -0.55 8.50 8.24 1pycA1 CYS 81 HA 0.10 0.11 0.39 -0.75 4.58 4.42 1pycA1 CYS 81 HB2 0.07 -0.24 0.03 -0.04 2.97 2.78 1pycA1 CYS 81 HB3 0.09 0.00 0.25 -0.04 2.97 3.27 1pycA1 GLN 82 H 0.05 0.15 0.17 -0.55 8.47 8.29 1pycA1 GLN 82 HA 0.04 0.18 0.47 -0.75 4.36 4.29 1pycA1 GLN 82 HB2 0.03 -0.00 0.05 -0.04 2.15 2.19 1pycA1 GLN 82 HB3 0.02 0.08 0.04 -0.04 2.02 2.13 1pycA1 GLN 82 HG2 0.01 0.08 0.03 -0.04 2.40 2.48 1pycA1 GLN 82 HG3 0.02 -0.10 0.07 -0.04 2.39 2.34 1pycA1 GLN 82 HE21 0.01 0.05 -0.01 -0.04 6.97 6.98 1pycA1 GLN 82 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1pycA1 GLN 83 H 0.04 -0.03 -0.14 -0.55 8.47 7.80 1pycA1 GLN 83 HA 0.02 0.22 0.51 -0.75 4.36 4.36 1pycA1 GLN 83 HB2 0.02 -0.21 0.10 -0.04 2.15 2.02 1pycA1 GLN 83 HB3 0.01 0.07 -0.06 -0.04 2.02 2.00 1pycA1 GLN 83 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 1pycA1 GLN 83 HG3 0.02 0.02 -0.11 -0.04 2.39 2.29 1pycA1 GLN 83 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1pycA1 GLN 83 HE22 0.01 0.08 -0.03 -0.04 7.69 7.72 1pycA1 CYS 84 H 0.03 0.04 -0.11 -0.55 8.50 7.91 1pycA1 CYS 84 HA 0.00 -0.01 0.25 -0.75 4.58 4.07 1pycA1 CYS 84 HB2 0.05 0.05 -0.06 -0.04 2.97 2.97 1pycA1 CYS 84 HB3 -0.04 0.07 -0.41 -0.04 2.97 2.55 1pycA1 THR 85 H 0.09 0.31 -0.52 -0.55 8.28 7.61 1pycA1 THR 85 HA 0.12 0.07 0.65 -0.75 4.39 4.47 1pycA1 THR 85 HB 0.07 0.05 0.02 -0.04 4.32 4.41 1pycA1 THR 85 HG23 0.08 0.01 -0.08 -0.04 1.22 1.18 1pycA1 LYS 86 H 0.04 0.27 -0.22 -0.55 8.42 7.96 1pycA1 LYS 86 HA 0.02 0.08 0.31 -0.75 4.32 3.98 1pycA1 LYS 86 HB2 0.02 0.10 0.20 -0.04 1.87 2.16 1pycA1 LYS 86 HB3 0.02 -0.01 0.01 -0.04 1.79 1.76 1pycA1 LYS 86 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1pycA1 LYS 86 HG3 0.03 0.03 0.09 -0.04 1.46 1.57 1pycA1 LYS 86 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 1pycA1 LYS 86 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 1pycA1 LYS 86 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1pycA1 LYS 86 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1pycA1 THR 87 H 0.02 0.20 -0.03 -0.55 8.28 7.91 1pycA1 THR 87 HA 0.01 0.22 0.75 -0.75 4.39 4.62 1pycA1 THR 87 HB 0.01 0.03 0.00 -0.04 4.32 4.32 1pycA1 THR 87 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.04 1pycA1 GLY 88 H 0.01 0.03 -0.33 -0.55 8.43 7.60 1pycA1 GLY 88 HA2 -0.01 0.11 0.29 -0.51 4.01 3.89 1pycA1 GLY 88 HA3 -0.00 0.22 0.64 -0.51 4.01 4.35 1pycA1 VAL 89 H 0.01 0.08 0.05 -0.55 8.24 7.83 1pycA1 VAL 89 HA 0.31 0.27 0.90 -0.75 4.13 4.85 1pycA1 VAL 89 HB -0.08 -0.01 0.13 -0.04 2.12 2.11 1pycA1 VAL 89 HG13 0.05 0.05 -0.22 -0.04 0.97 0.82 1pycA1 VAL 89 HG23 -0.04 -0.03 -0.02 -0.04 0.95 0.81 1pycA1 ALA 90 H -0.05 0.32 -0.29 -0.55 8.40 7.83 1pycA1 ALA 90 HA -0.17 -0.05 0.30 -0.75 4.34 3.66 1pycA1 ALA 90 HB3 -0.71 0.05 -0.01 -0.04 1.41 0.71 1pycA1 HIS 91 H 0.17 0.10 -0.33 -0.55 8.41 7.80 1pycA1 HIS 91 HA -0.10 0.15 0.48 -0.75 4.63 4.40 1pycA1 HIS 91 HB2 -0.03 0.06 0.04 -0.04 3.26 3.28 1pycA1 HIS 91 HB3 -0.07 0.01 0.07 -0.04 3.20 3.16 1pycA1 HIS 91 HD2 -0.01 0.02 -0.08 -0.04 6.97 6.86 1pycA1 HIS 91 HE1 -0.03 0.05 0.03 -0.04 7.75 7.76 1pycA1 LEU 92 H -0.29 0.16 -0.39 -0.55 8.37 7.30 1pycA1 LEU 92 HA -0.19 0.24 0.73 -0.75 4.35 4.37 1pycA1 LEU 92 HB2 -0.26 -0.00 0.06 -0.04 1.64 1.40 1pycA1 LEU 92 HB3 -0.19 -0.04 0.16 -0.04 1.64 1.53 1pycA1 LEU 92 HG -1.28 -0.05 -0.02 -0.04 1.64 0.25 1pycA1 LEU 92 HD13 -0.18 0.01 -0.00 -0.04 0.93 0.71 1pycA1 LEU 92 HD23 -0.37 0.02 -0.17 -0.04 0.89 0.32 1pycA1 CYS 93 H -0.28 0.24 -0.85 -0.55 8.50 7.06 1pycA1 CYS 93 HA -0.26 -0.11 0.69 -0.75 4.58 4.14 1pycA1 CYS 93 HB2 -0.14 -0.10 0.13 -0.04 2.97 2.82 1pycA1 CYS 93 HB3 -0.20 0.27 0.26 -0.04 2.97 3.26 1pycA1 HIS 94 H -0.22 0.18 0.30 -0.55 8.41 8.12 1pycA1 HIS 94 HA -0.20 0.14 0.56 -0.75 4.63 4.38 1pycA1 HIS 94 HB2 -0.05 -0.06 0.02 -0.04 3.26 3.13 1pycA1 HIS 94 HB3 -0.01 0.09 0.02 -0.04 3.20 3.26 1pycA1 HIS 94 HD2 -0.06 -0.04 -0.20 -0.04 6.97 6.63 1pycA1 HIS 94 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 1pycA1 TYR 95 H 0.04 0.22 0.13 -0.55 8.29 8.12 1pycA1 TYR 95 HA 0.06 0.00 0.63 -0.75 4.56 4.49 1pycA1 TYR 95 HB2 0.03 0.08 -0.02 -0.04 3.06 3.11 1pycA1 TYR 95 HB3 0.02 0.02 -0.02 -0.04 2.98 2.95 1pycA1 TYR 95 HD2 0.03 0.00 -0.04 -0.04 7.15 7.10 1pycA1 TYR 95 HE2 0.02 -0.03 0.03 -0.04 6.85 6.83 1pycA1 MET 96 H 0.16 0.21 0.20 -0.55 8.47 8.49 1pycA1 MET 96 HA 0.23 0.03 0.46 -0.75 4.52 4.48 1pycA1 MET 96 HB2 0.09 -0.04 0.16 -0.04 2.15 2.32 1pycA1 MET 96 HB3 0.31 0.09 0.08 -0.04 2.03 2.47 1pycA1 MET 96 HG2 0.23 -0.02 0.07 -0.04 2.63 2.86 1pycA1 MET 96 HG3 0.14 0.01 0.18 -0.04 2.56 2.85 1pycA1 MET 96 HE3 0.09 -0.01 -0.07 -0.04 2.10 2.06 1pycA1 GLU 97 H 0.34 0.09 0.20 -0.55 8.60 8.68 1pycA1 GLU 97 HA -0.02 0.12 0.41 -0.75 4.29 4.04 1pycA1 GLU 97 HB2 0.24 -0.01 0.11 -0.04 2.09 2.39 1pycA1 GLU 97 HB3 0.02 -0.12 0.13 -0.04 1.99 1.97 1pycA1 GLU 97 HG2 0.14 0.01 0.05 -0.04 2.34 2.50 1pycA1 GLU 97 HG3 0.11 0.07 0.03 -0.04 2.34 2.50 1pycA1 GLN 98 H -0.15 0.12 0.18 -0.55 8.47 8.08 1pycA1 GLN 98 HA -0.46 0.30 0.59 -0.75 4.36 4.04 1pycA1 GLN 98 HB2 -0.15 -0.01 0.05 -0.04 2.15 2.00 1pycA1 GLN 98 HB3 -0.12 -0.03 0.03 -0.04 2.02 1.86 1pycA1 GLN 98 HG2 -0.14 0.01 0.10 -0.04 2.40 2.34 1pycA1 GLN 98 HG3 -0.19 0.07 0.03 -0.04 2.39 2.26 1pycA1 GLN 98 HE21 -0.07 0.01 0.01 -0.04 6.97 6.87 1pycA1 GLN 98 HE22 -0.06 -0.02 0.00 -0.04 7.69 7.57 1pycA1 THR 99 H -0.16 -0.07 -0.14 -0.55 8.28 7.36 1pycA1 THR 99 HA -0.05 0.16 0.62 -0.75 4.39 4.37 1pycA1 THR 99 HB 0.00 -0.02 0.07 -0.04 4.32 4.34 1pycA1 THR 99 HG23 0.11 -0.02 -0.01 -0.04 1.22 1.27 1pycA1 TRP 100 H -0.12 0.01 -0.24 -0.55 7.97 7.07 1pycA1 TRP 100 HA 0.00 0.20 0.52 -0.75 4.62 4.59 1pycA1 TRP 100 HB2 0.00 0.04 0.03 -0.04 3.23 3.27 1pycA1 TRP 100 HB3 0.00 -0.02 0.00 -0.04 3.23 3.17 1pycA1 TRP 100 HD1 0.01 -0.07 0.01 -0.04 7.22 7.12 1pycA1 TRP 100 HE1 0.01 -0.21 0.12 -0.04 10.20 10.08 1pycA1 TRP 100 HE3 0.01 0.01 -0.01 -0.04 7.59 7.55 1pycA1 TRP 100 HZ2 0.01 -0.10 0.04 -0.04 7.44 7.36 1pycA1 TRP 100 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 1pycA1 TRP 100 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16