============================================================================= 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 -9.865 -2.666 0.948 -99.200 -91.000 HIS 32 0.900 -12.027 2.826 -6.976 -99.200 -91.000 HIS 35 0.900 -6.726 -4.463 -9.738 -99.200 -91.000 TYR 36 0.840 -1.641 -5.972 -3.302 -99.200 -91.000 TRP 41 1.040 3.376 -3.894 -15.256 -99.200 -91.000 TRP6 41 1.020 3.356 -5.400 -17.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA12 ILE 60 HA -0.02 -0.08 0.16 -0.75 4.18 3.49 1pycA12 ILE 60 HB -0.01 0.00 0.05 -0.04 1.89 1.89 1pycA12 ILE 60 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.43 1pycA12 ILE 60 HG13 -0.02 -0.03 0.03 -0.04 1.21 1.16 1pycA12 ILE 60 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1pycA12 ILE 60 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84 1pycA12 PRO 61 HA -0.03 0.02 0.72 -0.51 4.44 4.64 1pycA12 PRO 61 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 1pycA12 PRO 61 HB3 -0.03 0.00 0.06 -0.04 2.02 2.01 1pycA12 PRO 61 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1pycA12 PRO 61 HG3 -0.02 0.01 0.03 -0.04 2.03 2.00 1pycA12 PRO 61 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 1pycA12 PRO 61 HD3 -0.01 0.06 0.10 -0.04 3.65 3.75 1pycA12 LEU 62 H -0.02 0.06 0.13 -0.55 8.37 7.98 1pycA12 LEU 62 HA 0.03 0.16 0.65 -0.75 4.35 4.44 1pycA12 LEU 62 HB2 0.09 -0.13 -0.07 -0.04 1.64 1.49 1pycA12 LEU 62 HB3 0.13 0.17 0.05 -0.04 1.64 1.95 1pycA12 LEU 62 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 1pycA12 LEU 62 HD13 0.11 -0.02 -0.29 -0.04 0.93 0.69 1pycA12 LEU 62 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 1pycA12 SER 63 H 0.10 0.37 0.25 -0.55 8.46 8.63 1pycA12 SER 63 HA 0.16 0.04 0.86 -0.75 4.49 4.80 1pycA12 SER 63 HB2 0.06 0.11 -0.04 -0.04 3.95 4.04 1pycA12 SER 63 HB3 0.07 0.06 0.03 -0.04 3.93 4.05 1pycA12 CYS 64 H 0.13 0.01 0.19 -0.55 8.50 8.28 1pycA12 CYS 64 HA 0.01 0.30 0.83 -0.75 4.58 4.96 1pycA12 CYS 64 HB2 -0.01 -0.38 0.13 -0.04 2.97 2.67 1pycA12 CYS 64 HB3 -0.13 0.12 0.28 -0.04 2.97 3.20 1pycA12 THR 65 H 0.00 0.38 0.35 -0.55 8.28 8.47 1pycA12 THR 65 HA 0.08 0.19 0.56 -0.75 4.39 4.46 1pycA12 THR 65 HB 0.06 0.07 0.14 -0.04 4.32 4.54 1pycA12 THR 65 HG23 0.03 0.03 0.21 -0.04 1.22 1.45 1pycA12 ILE 66 H -0.02 0.03 0.02 -0.55 8.25 7.73 1pycA12 ILE 66 HA -0.00 0.25 0.58 -0.75 4.18 4.25 1pycA12 ILE 66 HB -0.01 -0.04 -0.19 -0.04 1.89 1.61 1pycA12 ILE 66 HG12 -0.06 -0.17 0.12 -0.04 1.49 1.34 1pycA12 ILE 66 HG13 -0.05 -0.01 -0.03 -0.04 1.21 1.08 1pycA12 ILE 66 HG23 -0.02 0.04 -0.00 -0.04 0.93 0.91 1pycA12 ILE 66 HD13 -0.07 0.06 -0.06 -0.04 0.88 0.78 1pycA12 CYS 67 H 0.02 -0.03 -0.23 -0.55 8.50 7.71 1pycA12 CYS 67 HA 0.02 0.13 0.41 -0.75 4.58 4.39 1pycA12 CYS 67 HB2 0.06 -0.12 0.11 -0.04 2.97 2.98 1pycA12 CYS 67 HB3 0.05 0.22 -0.05 -0.04 2.97 3.14 1pycA12 ARG 68 H 0.04 0.21 -0.45 -0.55 8.46 7.71 1pycA12 ARG 68 HA 0.04 0.12 0.62 -0.75 4.34 4.37 1pycA12 ARG 68 HB2 0.06 0.08 0.05 -0.04 1.90 2.05 1pycA12 ARG 68 HB3 0.06 0.07 -0.00 -0.04 1.80 1.89 1pycA12 ARG 68 HG2 0.05 0.04 -0.02 -0.04 1.67 1.70 1pycA12 ARG 68 HG3 0.04 -0.00 0.04 -0.04 1.67 1.70 1pycA12 ARG 68 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.19 1pycA12 ARG 68 HD3 0.10 -0.00 -0.04 -0.04 3.22 3.23 1pycA12 LYS 69 H 0.02 0.01 -0.57 -0.55 8.42 7.33 1pycA12 LYS 69 HA 0.02 0.11 0.46 -0.75 4.32 4.16 1pycA12 LYS 69 HB2 0.01 0.09 0.17 -0.04 1.87 2.11 1pycA12 LYS 69 HB3 0.01 0.03 0.16 -0.04 1.79 1.95 1pycA12 LYS 69 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 1pycA12 LYS 69 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1pycA12 LYS 69 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1pycA12 LYS 69 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 1pycA12 LYS 69 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1pycA12 LYS 69 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 1pycA12 ARG 70 H 0.02 0.28 -0.05 -0.55 8.46 8.15 1pycA12 ARG 70 HA 0.01 0.12 0.47 -0.75 4.34 4.19 1pycA12 ARG 70 HB2 0.01 -0.03 -0.24 -0.04 1.90 1.60 1pycA12 ARG 70 HB3 0.01 0.02 -0.02 -0.04 1.80 1.77 1pycA12 ARG 70 HG2 0.01 0.12 0.05 -0.04 1.67 1.82 1pycA12 ARG 70 HG3 0.01 -0.06 -0.07 -0.04 1.67 1.51 1pycA12 ARG 70 HD2 0.01 0.04 -0.05 -0.04 3.22 3.17 1pycA12 ARG 70 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 1pycA12 LYS 71 H 0.02 0.07 -0.44 -0.55 8.42 7.52 1pycA12 LYS 71 HA 0.02 0.08 0.37 -0.75 4.32 4.04 1pycA12 LYS 71 HB2 0.02 0.07 -0.13 -0.04 1.87 1.78 1pycA12 LYS 71 HB3 0.01 0.09 0.32 -0.04 1.79 2.17 1pycA12 LYS 71 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1pycA12 LYS 71 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 1pycA12 LYS 71 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1pycA12 LYS 71 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1pycA12 LYS 71 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 1pycA12 LYS 71 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1pycA12 VAL 72 H 0.02 0.54 0.27 -0.55 8.24 8.52 1pycA12 VAL 72 HA 0.02 0.18 0.65 -0.75 4.13 4.22 1pycA12 VAL 72 HB 0.02 0.00 0.01 -0.04 2.12 2.11 1pycA12 VAL 72 HG13 0.01 0.03 -0.18 -0.04 0.97 0.80 1pycA12 VAL 72 HG23 0.02 -0.06 -0.12 -0.04 0.95 0.75 1pycA12 LYS 73 H 0.02 0.16 0.12 -0.55 8.42 8.17 1pycA12 LYS 73 HA 0.03 0.09 0.71 -0.75 4.32 4.39 1pycA12 LYS 73 HB2 0.02 -0.05 0.16 -0.04 1.87 1.95 1pycA12 LYS 73 HB3 0.02 0.16 -0.03 -0.04 1.79 1.91 1pycA12 LYS 73 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1pycA12 LYS 73 HG3 0.01 0.04 0.04 -0.04 1.46 1.52 1pycA12 LYS 73 HD2 0.01 -0.04 -0.18 -0.04 1.69 1.45 1pycA12 LYS 73 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1pycA12 LYS 73 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1pycA12 LYS 73 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1pycA12 CYS 74 H 0.04 0.21 0.21 -0.55 8.50 8.42 1pycA12 CYS 74 HA 0.08 -0.09 0.56 -0.75 4.58 4.37 1pycA12 CYS 74 HB2 0.09 -0.01 0.22 -0.04 2.97 3.23 1pycA12 CYS 74 HB3 0.07 0.27 0.08 -0.04 2.97 3.35 1pycA12 ASP 75 H 0.13 -0.16 0.18 -0.55 8.40 8.01 1pycA12 ASP 75 HA 0.02 0.36 0.69 -0.75 4.63 4.95 1pycA12 ASP 75 HB2 0.08 -0.34 0.19 -0.04 2.71 2.60 1pycA12 ASP 75 HB3 0.03 0.16 -0.10 -0.04 2.70 2.76 1pycA12 LYS 76 H 0.12 -0.18 0.14 -0.55 8.42 7.95 1pycA12 LYS 76 HA -0.11 -0.08 0.26 -0.75 4.32 3.64 1pycA12 LYS 76 HB2 -0.16 0.25 0.24 -0.04 1.87 2.16 1pycA12 LYS 76 HB3 -0.26 0.06 0.10 -0.04 1.79 1.64 1pycA12 LYS 76 HG2 -1.30 -0.02 -0.01 -0.04 1.46 0.08 1pycA12 LYS 76 HG3 -0.46 -0.14 -0.13 -0.04 1.46 0.69 1pycA12 LYS 76 HD2 -0.18 0.09 -0.07 -0.04 1.69 1.48 1pycA12 LYS 76 HD3 -0.26 0.05 0.00 -0.04 1.68 1.43 1pycA12 LYS 76 HE2 -0.22 0.09 -0.06 -0.04 2.99 2.76 1pycA12 LYS 76 HE3 -0.14 -0.10 0.08 -0.04 2.99 2.80 1pycA12 LEU 77 H 0.06 -0.15 -0.08 -0.55 8.37 7.66 1pycA12 LEU 77 HA -0.01 0.23 0.68 -0.75 4.35 4.50 1pycA12 LEU 77 HB2 0.02 0.14 0.00 -0.04 1.64 1.75 1pycA12 LEU 77 HB3 0.00 0.11 -0.02 -0.04 1.64 1.69 1pycA12 LEU 77 HG 0.05 -0.33 0.02 -0.04 1.64 1.33 1pycA12 LEU 77 HD13 0.05 0.03 -0.09 -0.04 0.93 0.88 1pycA12 LEU 77 HD23 0.01 0.05 -0.08 -0.04 0.89 0.84 1pycA12 ARG 78 H 0.03 -0.19 -0.32 -0.55 8.46 7.43 1pycA12 ARG 78 HA 0.05 0.00 0.11 -0.75 4.34 3.75 1pycA12 ARG 78 HB2 -0.04 0.04 -0.40 -0.04 1.90 1.46 1pycA12 ARG 78 HB3 -0.04 0.13 0.18 -0.04 1.80 2.04 1pycA12 ARG 78 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.60 1pycA12 ARG 78 HG3 -0.00 0.00 -0.05 -0.04 1.67 1.58 1pycA12 ARG 78 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 1pycA12 ARG 78 HD3 0.12 -0.02 0.03 -0.04 3.22 3.31 1pycA12 PRO 79 HA 0.03 0.07 0.36 -0.51 4.44 4.39 1pycA12 PRO 79 HB2 -0.05 0.03 0.03 -0.04 2.28 2.25 1pycA12 PRO 79 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1pycA12 PRO 79 HG2 -0.06 0.05 0.09 -0.04 2.03 2.07 1pycA12 PRO 79 HG3 -0.04 0.05 0.04 -0.04 2.03 2.03 1pycA12 PRO 79 HD2 -0.57 0.01 0.42 -0.04 3.68 3.50 1pycA12 PRO 79 HD3 -0.15 0.23 -0.01 -0.04 3.65 3.68 1pycA12 HIS 80 H -0.83 0.31 -0.02 -0.55 8.41 7.32 1pycA12 HIS 80 HA 0.01 0.11 0.89 -0.75 4.63 4.89 1pycA12 HIS 80 HB2 0.00 -0.06 -0.06 -0.04 3.26 3.10 1pycA12 HIS 80 HB3 -0.02 0.15 0.10 -0.04 3.20 3.39 1pycA12 HIS 80 HD2 0.00 0.08 -0.03 -0.04 6.97 6.98 1pycA12 HIS 80 HE1 0.01 0.05 -0.01 -0.04 7.75 7.76 1pycA12 CYS 81 H 0.12 0.08 0.18 -0.55 8.50 8.33 1pycA12 CYS 81 HA 0.11 0.07 0.55 -0.75 4.58 4.56 1pycA12 CYS 81 HB2 0.08 -0.25 0.10 -0.04 2.97 2.85 1pycA12 CYS 81 HB3 0.09 0.04 0.27 -0.04 2.97 3.33 1pycA12 GLN 82 H 0.07 0.18 0.18 -0.55 8.47 8.36 1pycA12 GLN 82 HA 0.06 0.19 0.51 -0.75 4.36 4.37 1pycA12 GLN 82 HB2 0.04 -0.01 0.12 -0.04 2.15 2.27 1pycA12 GLN 82 HB3 0.03 0.08 -0.05 -0.04 2.02 2.04 1pycA12 GLN 82 HG2 0.03 0.03 0.07 -0.04 2.40 2.49 1pycA12 GLN 82 HG3 0.04 0.03 0.02 -0.04 2.39 2.44 1pycA12 GLN 82 HE21 0.02 0.04 -0.00 -0.04 6.97 6.98 1pycA12 GLN 82 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1pycA12 GLN 83 H 0.05 -0.11 -0.15 -0.55 8.47 7.71 1pycA12 GLN 83 HA 0.02 0.27 0.57 -0.75 4.36 4.47 1pycA12 GLN 83 HB2 0.04 0.06 0.07 -0.04 2.15 2.27 1pycA12 GLN 83 HB3 0.03 -0.17 0.02 -0.04 2.02 1.86 1pycA12 GLN 83 HG2 0.02 -0.02 -0.12 -0.04 2.40 2.24 1pycA12 GLN 83 HG3 0.01 0.03 -0.13 -0.04 2.39 2.26 1pycA12 GLN 83 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 1pycA12 GLN 83 HE22 0.02 0.08 -0.04 -0.04 7.69 7.71 1pycA12 CYS 84 H 0.04 -0.02 -0.11 -0.55 8.50 7.86 1pycA12 CYS 84 HA 0.00 0.10 0.23 -0.75 4.58 4.16 1pycA12 CYS 84 HB2 0.06 -0.02 0.03 -0.04 2.97 3.00 1pycA12 CYS 84 HB3 -0.00 0.13 -0.27 -0.04 2.97 2.79 1pycA12 THR 85 H 0.04 0.35 -0.35 -0.55 8.28 7.77 1pycA12 THR 85 HA -0.12 0.04 0.63 -0.75 4.39 4.19 1pycA12 THR 85 HB 0.02 0.06 -0.06 -0.04 4.32 4.30 1pycA12 THR 85 HG23 -0.07 0.01 -0.01 -0.04 1.22 1.11 1pycA12 LYS 86 H 0.01 0.13 -0.42 -0.55 8.42 7.59 1pycA12 LYS 86 HA -0.00 0.09 0.33 -0.75 4.32 3.98 1pycA12 LYS 86 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 1pycA12 LYS 86 HB3 0.01 0.06 0.09 -0.04 1.79 1.91 1pycA12 LYS 86 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1pycA12 LYS 86 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1pycA12 LYS 86 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1pycA12 LYS 86 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1pycA12 LYS 86 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 1pycA12 LYS 86 HE3 0.01 0.08 0.05 -0.04 2.99 3.08 1pycA12 THR 87 H 0.00 0.21 -0.11 -0.55 8.28 7.84 1pycA12 THR 87 HA 0.00 0.19 0.57 -0.75 4.39 4.40 1pycA12 THR 87 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 1pycA12 THR 87 HG23 0.00 -0.03 -0.20 -0.04 1.22 0.96 1pycA12 GLY 88 H -0.00 0.12 -0.33 -0.55 8.43 7.67 1pycA12 GLY 88 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1pycA12 GLY 88 HA3 0.01 0.23 0.70 -0.51 4.01 4.44 1pycA12 VAL 89 H 0.04 0.50 0.18 -0.55 8.24 8.40 1pycA12 VAL 89 HA 0.00 0.18 0.53 -0.75 4.13 4.09 1pycA12 VAL 89 HB -0.01 0.18 -0.36 -0.04 2.12 1.89 1pycA12 VAL 89 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.80 1pycA12 VAL 89 HG23 -0.09 0.04 -0.00 -0.04 0.95 0.86 1pycA12 ALA 90 H 0.12 0.27 0.11 -0.55 8.40 8.35 1pycA12 ALA 90 HA 0.01 -0.04 0.41 -0.75 4.34 3.96 1pycA12 ALA 90 HB3 -0.22 0.05 0.02 -0.04 1.41 1.21 1pycA12 HIS 91 H 0.37 0.05 -0.13 -0.55 8.41 8.16 1pycA12 HIS 91 HA -0.05 0.16 0.51 -0.75 4.63 4.50 1pycA12 HIS 91 HB2 -0.02 0.08 -0.07 -0.04 3.26 3.20 1pycA12 HIS 91 HB3 -0.03 0.03 0.06 -0.04 3.20 3.22 1pycA12 HIS 91 HD2 -0.01 0.03 -0.06 -0.04 6.97 6.88 1pycA12 HIS 91 HE1 -0.03 0.41 0.01 -0.04 7.75 8.09 1pycA12 LEU 92 H -0.19 -0.06 -0.69 -0.55 8.37 6.87 1pycA12 LEU 92 HA -0.20 0.22 0.55 -0.75 4.35 4.17 1pycA12 LEU 92 HB2 -0.20 0.05 0.05 -0.04 1.64 1.50 1pycA12 LEU 92 HB3 -0.16 -0.02 0.11 -0.04 1.64 1.52 1pycA12 LEU 92 HG -0.48 -0.04 0.08 -0.04 1.64 1.15 1pycA12 LEU 92 HD13 -0.17 0.02 0.01 -0.04 0.93 0.75 1pycA12 LEU 92 HD23 -0.80 -0.01 -0.15 -0.04 0.89 -0.12 1pycA12 CYS 93 H -0.21 0.13 -0.79 -0.55 8.50 7.08 1pycA12 CYS 93 HA -0.24 -0.14 0.47 -0.75 4.58 3.92 1pycA12 CYS 93 HB2 -0.09 -0.11 0.20 -0.04 2.97 2.93 1pycA12 CYS 93 HB3 -0.12 0.28 0.21 -0.04 2.97 3.31 1pycA12 HIS 94 H -0.23 0.14 0.37 -0.55 8.41 8.15 1pycA12 HIS 94 HA -0.19 0.17 0.65 -0.75 4.63 4.50 1pycA12 HIS 94 HB2 -0.06 -0.08 0.02 -0.04 3.26 3.10 1pycA12 HIS 94 HB3 -0.02 0.08 -0.00 -0.04 3.20 3.21 1pycA12 HIS 94 HD2 -0.07 0.01 -0.11 -0.04 6.97 6.76 1pycA12 HIS 94 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 1pycA12 TYR 95 H 0.01 0.26 0.14 -0.55 8.29 8.14 1pycA12 TYR 95 HA 0.08 0.01 0.83 -0.75 4.56 4.73 1pycA12 TYR 95 HB2 0.06 0.06 0.04 -0.04 3.06 3.17 1pycA12 TYR 95 HB3 0.05 0.06 -0.15 -0.04 2.98 2.90 1pycA12 TYR 95 HD2 0.04 0.03 -0.10 -0.04 7.15 7.08 1pycA12 TYR 95 HE2 0.01 -0.04 0.03 -0.04 6.85 6.81 1pycA12 MET 96 H 0.17 0.47 0.27 -0.55 8.47 8.84 1pycA12 MET 96 HA 0.21 0.16 0.82 -0.75 4.52 4.95 1pycA12 MET 96 HB2 0.24 -0.00 -0.01 -0.04 2.15 2.33 1pycA12 MET 96 HB3 0.52 0.06 0.08 -0.04 2.03 2.65 1pycA12 MET 96 HG2 0.17 0.07 -0.12 -0.04 2.63 2.70 1pycA12 MET 96 HG3 0.13 -0.06 -0.27 -0.04 2.56 2.33 1pycA12 MET 96 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 1pycA12 GLU 97 H 0.22 0.12 0.17 -0.55 8.60 8.56 1pycA12 GLU 97 HA -0.03 0.14 0.66 -0.75 4.29 4.30 1pycA12 GLU 97 HB2 -0.22 0.06 -0.00 -0.04 2.09 1.89 1pycA12 GLU 97 HB3 -0.06 0.05 0.09 -0.04 1.99 2.03 1pycA12 GLU 97 HG2 -0.05 -0.04 0.12 -0.04 2.34 2.33 1pycA12 GLU 97 HG3 -1.07 -0.10 -0.11 -0.04 2.34 1.02 1pycA12 GLN 98 H -0.11 0.24 0.10 -0.55 8.47 8.16 1pycA12 GLN 98 HA -0.08 0.08 0.71 -0.75 4.36 4.31 1pycA12 GLN 98 HB2 -0.05 0.06 0.22 -0.04 2.15 2.34 1pycA12 GLN 98 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1pycA12 GLN 98 HG2 0.03 0.01 -0.05 -0.04 2.40 2.35 1pycA12 GLN 98 HG3 0.01 -0.00 0.07 -0.04 2.39 2.43 1pycA12 GLN 98 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 1pycA12 GLN 98 HE22 0.02 0.03 -0.00 -0.04 7.69 7.69 1pycA12 THR 99 H -0.60 0.01 0.04 -0.55 8.28 7.18 1pycA12 THR 99 HA -0.23 0.22 0.78 -0.75 4.39 4.40 1pycA12 THR 99 HB -1.22 -0.00 -0.12 -0.04 4.32 2.93 1pycA12 THR 99 HG23 -0.30 0.01 -0.02 -0.04 1.22 0.88 1pycA12 TRP 100 H -0.50 -0.09 0.10 -0.55 7.97 6.93 1pycA12 TRP 100 HA 0.00 0.15 0.09 -0.75 4.62 4.10 1pycA12 TRP 100 HB2 0.00 0.03 0.10 -0.04 3.23 3.32 1pycA12 TRP 100 HB3 -0.00 0.04 0.07 -0.04 3.23 3.30 1pycA12 TRP 100 HD1 0.01 0.01 0.08 -0.04 7.22 7.28 1pycA12 TRP 100 HE1 0.01 -0.12 0.10 -0.04 10.20 10.14 1pycA12 TRP 100 HE3 -0.00 0.05 -0.07 -0.04 7.59 7.53 1pycA12 TRP 100 HZ2 -0.00 -0.02 0.03 -0.04 7.44 7.40 1pycA12 TRP 100 HZ3 -0.00 0.03 -0.04 -0.04 7.13 7.07 1pycA12 TRP 100 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15