============================================================================= 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 -9.543 -1.928 0.471 -99.200 -91.000 HIS 32 0.900 -12.095 2.708 -7.187 -99.200 -91.000 HIS 35 0.900 -6.748 -4.071 -9.542 -99.200 -91.000 TYR 36 0.840 -1.644 -5.694 -3.118 -99.200 -91.000 TRP 41 1.040 9.953 -11.201 -14.323 -99.200 -91.000 TRP6 41 1.020 11.072 -10.485 -12.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA11 ILE 60 HA 0.06 -0.04 0.16 -0.75 4.18 3.61 1pycA11 ILE 60 HB 0.14 -0.04 0.04 -0.04 1.89 1.98 1pycA11 ILE 60 HG12 0.05 -0.05 -0.00 -0.04 1.49 1.44 1pycA11 ILE 60 HG13 0.04 0.18 0.03 -0.04 1.21 1.41 1pycA11 ILE 60 HG23 0.06 -0.00 -0.16 -0.04 0.93 0.79 1pycA11 ILE 60 HD13 0.05 -0.02 0.04 -0.04 0.88 0.91 1pycA11 PRO 61 HA 0.01 0.08 0.69 -0.51 4.44 4.71 1pycA11 PRO 61 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 1pycA11 PRO 61 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1pycA11 PRO 61 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 1pycA11 PRO 61 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 1pycA11 PRO 61 HD2 0.03 0.08 0.19 -0.04 3.68 3.93 1pycA11 PRO 61 HD3 0.03 0.12 0.11 -0.04 3.65 3.87 1pycA11 LEU 62 H 0.00 0.07 0.12 -0.55 8.37 8.02 1pycA11 LEU 62 HA 0.03 0.15 0.35 -0.75 4.35 4.13 1pycA11 LEU 62 HB2 0.04 -0.10 -0.06 -0.04 1.64 1.48 1pycA11 LEU 62 HB3 0.09 0.10 -0.01 -0.04 1.64 1.78 1pycA11 LEU 62 HG 0.02 0.02 0.01 -0.04 1.64 1.65 1pycA11 LEU 62 HD13 0.06 -0.01 -0.27 -0.04 0.93 0.67 1pycA11 LEU 62 HD23 0.03 0.05 -0.09 -0.04 0.89 0.84 1pycA11 SER 63 H 0.06 0.40 0.25 -0.55 8.46 8.61 1pycA11 SER 63 HA 0.14 0.01 0.88 -0.75 4.49 4.76 1pycA11 SER 63 HB2 0.03 0.11 -0.06 -0.04 3.95 3.99 1pycA11 SER 63 HB3 0.02 0.07 0.05 -0.04 3.93 4.03 1pycA11 CYS 64 H 0.09 -0.02 0.19 -0.55 8.50 8.21 1pycA11 CYS 64 HA -0.05 0.33 0.79 -0.75 4.58 4.89 1pycA11 CYS 64 HB2 -0.31 0.05 0.11 -0.04 2.97 2.78 1pycA11 CYS 64 HB3 -0.42 0.02 0.03 -0.04 2.97 2.55 1pycA11 THR 65 H -0.07 0.35 0.34 -0.55 8.28 8.34 1pycA11 THR 65 HA -0.03 0.17 0.24 -0.75 4.39 4.01 1pycA11 THR 65 HB -0.03 0.05 0.12 -0.04 4.32 4.41 1pycA11 THR 65 HG23 -0.01 0.07 0.12 -0.04 1.22 1.36 1pycA11 ILE 66 H -0.05 -0.03 -0.10 -0.55 8.25 7.53 1pycA11 ILE 66 HA -0.03 0.27 0.77 -0.75 4.18 4.43 1pycA11 ILE 66 HB -0.04 -0.09 -0.00 -0.04 1.89 1.72 1pycA11 ILE 66 HG12 -0.05 0.11 -0.05 -0.04 1.49 1.46 1pycA11 ILE 66 HG13 -0.06 -0.06 0.06 -0.04 1.21 1.11 1pycA11 ILE 66 HG23 -0.03 0.03 -0.00 -0.04 0.93 0.89 1pycA11 ILE 66 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.72 1pycA11 CYS 67 H -0.02 -0.01 -0.11 -0.55 8.50 7.80 1pycA11 CYS 67 HA -0.00 0.09 0.38 -0.75 4.58 4.29 1pycA11 CYS 67 HB2 0.02 -0.06 0.10 -0.04 2.97 2.98 1pycA11 CYS 67 HB3 0.02 0.22 -0.10 -0.04 2.97 3.07 1pycA11 ARG 68 H -0.01 0.31 -0.32 -0.55 8.46 7.89 1pycA11 ARG 68 HA -0.00 0.14 0.60 -0.75 4.34 4.33 1pycA11 ARG 68 HB2 -0.01 0.02 -0.02 -0.04 1.90 1.85 1pycA11 ARG 68 HB3 -0.02 0.06 -0.08 -0.04 1.80 1.72 1pycA11 ARG 68 HG2 -0.02 0.03 -0.03 -0.04 1.67 1.61 1pycA11 ARG 68 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1pycA11 ARG 68 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1pycA11 ARG 68 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.09 1pycA11 LYS 69 H -0.02 0.03 -0.50 -0.55 8.42 7.38 1pycA11 LYS 69 HA -0.02 0.13 0.50 -0.75 4.32 4.18 1pycA11 LYS 69 HB2 -0.02 0.14 0.19 -0.04 1.87 2.14 1pycA11 LYS 69 HB3 -0.02 0.00 0.19 -0.04 1.79 1.92 1pycA11 LYS 69 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.30 1pycA11 LYS 69 HG3 -0.02 0.00 0.06 -0.04 1.46 1.47 1pycA11 LYS 69 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 1pycA11 LYS 69 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 1pycA11 LYS 69 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 1pycA11 LYS 69 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1pycA11 ARG 70 H -0.01 0.36 0.02 -0.55 8.46 8.28 1pycA11 ARG 70 HA -0.01 0.11 0.49 -0.75 4.34 4.17 1pycA11 ARG 70 HB2 -0.00 -0.10 -0.06 -0.04 1.90 1.70 1pycA11 ARG 70 HB3 -0.00 0.02 -0.06 -0.04 1.80 1.71 1pycA11 ARG 70 HG2 -0.01 0.20 0.08 -0.04 1.67 1.90 1pycA11 ARG 70 HG3 -0.01 -0.10 -0.05 -0.04 1.67 1.47 1pycA11 ARG 70 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 1pycA11 ARG 70 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1pycA11 LYS 71 H -0.00 0.10 -0.36 -0.55 8.42 7.60 1pycA11 LYS 71 HA 0.00 0.13 0.34 -0.75 4.32 4.04 1pycA11 LYS 71 HB2 -0.00 0.06 -0.21 -0.04 1.87 1.68 1pycA11 LYS 71 HB3 -0.00 0.08 0.32 -0.04 1.79 2.15 1pycA11 LYS 71 HG2 0.00 -0.03 0.03 -0.04 1.46 1.41 1pycA11 LYS 71 HG3 0.00 -0.06 0.01 -0.04 1.46 1.38 1pycA11 LYS 71 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1pycA11 LYS 71 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1pycA11 LYS 71 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.92 1pycA11 LYS 71 HE3 -0.00 0.21 0.01 -0.04 2.99 3.17 1pycA11 VAL 72 H 0.00 0.32 0.22 -0.55 8.24 8.24 1pycA11 VAL 72 HA 0.01 0.20 0.72 -0.75 4.13 4.31 1pycA11 VAL 72 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 1pycA11 VAL 72 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 1pycA11 VAL 72 HG23 0.01 -0.04 -0.11 -0.04 0.95 0.76 1pycA11 LYS 73 H 0.01 0.15 0.10 -0.55 8.42 8.13 1pycA11 LYS 73 HA 0.02 0.12 0.67 -0.75 4.32 4.37 1pycA11 LYS 73 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1pycA11 LYS 73 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1pycA11 LYS 73 HG2 0.02 0.06 0.07 -0.04 1.46 1.58 1pycA11 LYS 73 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1pycA11 LYS 73 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1pycA11 LYS 73 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 1pycA11 LYS 73 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1pycA11 LYS 73 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1pycA11 CYS 74 H 0.03 0.23 0.20 -0.55 8.50 8.41 1pycA11 CYS 74 HA 0.07 -0.07 0.65 -0.75 4.58 4.47 1pycA11 CYS 74 HB2 0.07 0.03 0.21 -0.04 2.97 3.24 1pycA11 CYS 74 HB3 0.08 0.27 0.07 -0.04 2.97 3.35 1pycA11 ASP 75 H 0.14 -0.17 0.23 -0.55 8.40 8.06 1pycA11 ASP 75 HA 0.02 0.35 0.67 -0.75 4.63 4.91 1pycA11 ASP 75 HB2 0.07 -0.29 0.18 -0.04 2.71 2.63 1pycA11 ASP 75 HB3 0.03 0.14 -0.00 -0.04 2.70 2.82 1pycA11 LYS 76 H 0.15 -0.20 0.20 -0.55 8.42 8.02 1pycA11 LYS 76 HA -0.52 0.01 0.24 -0.75 4.32 3.30 1pycA11 LYS 76 HB2 -0.13 0.21 0.19 -0.04 1.87 2.10 1pycA11 LYS 76 HB3 -0.32 0.01 0.13 -0.04 1.79 1.57 1pycA11 LYS 76 HG2 -0.23 0.02 -0.07 -0.04 1.46 1.14 1pycA11 LYS 76 HG3 -0.06 -0.21 -0.36 -0.04 1.46 0.79 1pycA11 LYS 76 HD2 -0.05 0.12 -0.19 -0.04 1.69 1.53 1pycA11 LYS 76 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.49 1pycA11 LYS 76 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.84 1pycA11 LYS 76 HE3 -0.02 0.04 -0.10 -0.04 2.99 2.87 1pycA11 LEU 77 H 0.07 -0.21 -0.13 -0.55 8.37 7.54 1pycA11 LEU 77 HA -0.04 0.19 0.65 -0.75 4.35 4.39 1pycA11 LEU 77 HB2 -0.00 0.05 -0.12 -0.04 1.64 1.53 1pycA11 LEU 77 HB3 -0.04 0.15 -0.08 -0.04 1.64 1.62 1pycA11 LEU 77 HG 0.01 -0.30 -0.03 -0.04 1.64 1.28 1pycA11 LEU 77 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.85 1pycA11 LEU 77 HD23 -0.01 0.04 -0.20 -0.04 0.89 0.68 1pycA11 ARG 78 H -0.04 0.15 0.10 -0.55 8.46 8.12 1pycA11 ARG 78 HA 0.03 0.25 0.60 -0.75 4.34 4.47 1pycA11 ARG 78 HB2 -0.03 -0.02 0.11 -0.04 1.90 1.92 1pycA11 ARG 78 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.73 1pycA11 ARG 78 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1pycA11 ARG 78 HG3 0.02 0.03 0.01 -0.04 1.67 1.68 1pycA11 ARG 78 HD2 -0.09 -0.00 -0.47 -0.04 3.22 2.62 1pycA11 ARG 78 HD3 -0.06 0.02 -0.05 -0.04 3.22 3.08 1pycA11 PRO 79 HA 0.05 0.04 0.41 -0.51 4.44 4.43 1pycA11 PRO 79 HB2 0.10 0.06 -0.01 -0.04 2.28 2.38 1pycA11 PRO 79 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 1pycA11 PRO 79 HG2 -0.03 -0.05 0.13 -0.04 2.03 2.05 1pycA11 PRO 79 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 1pycA11 PRO 79 HD2 -0.23 0.14 0.54 -0.04 3.68 4.09 1pycA11 PRO 79 HD3 -0.06 0.09 -0.09 -0.04 3.65 3.55 1pycA11 HIS 80 H -0.43 0.18 0.00 -0.55 8.41 7.61 1pycA11 HIS 80 HA 0.03 0.15 0.87 -0.75 4.63 4.93 1pycA11 HIS 80 HB2 -0.03 -0.20 0.05 -0.04 3.26 3.05 1pycA11 HIS 80 HB3 -0.04 0.21 0.06 -0.04 3.20 3.38 1pycA11 HIS 80 HD2 0.01 0.12 -0.38 -0.04 6.97 6.67 1pycA11 HIS 80 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.74 1pycA11 CYS 81 H 0.13 0.02 0.14 -0.55 8.50 8.24 1pycA11 CYS 81 HA 0.10 0.11 0.38 -0.75 4.58 4.41 1pycA11 CYS 81 HB2 0.08 -0.27 0.05 -0.04 2.97 2.78 1pycA11 CYS 81 HB3 0.09 0.01 0.26 -0.04 2.97 3.28 1pycA11 GLN 82 H 0.06 0.16 0.17 -0.55 8.47 8.31 1pycA11 GLN 82 HA 0.06 0.18 0.49 -0.75 4.36 4.33 1pycA11 GLN 82 HB2 0.03 0.00 0.05 -0.04 2.15 2.19 1pycA11 GLN 82 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 1pycA11 GLN 82 HG2 0.02 0.07 0.02 -0.04 2.40 2.47 1pycA11 GLN 82 HG3 0.02 -0.09 0.06 -0.04 2.39 2.33 1pycA11 GLN 82 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1pycA11 GLN 82 HE22 0.01 0.07 -0.01 -0.04 7.69 7.72 1pycA11 GLN 83 H 0.05 -0.06 -0.16 -0.55 8.47 7.75 1pycA11 GLN 83 HA 0.02 0.24 0.56 -0.75 4.36 4.43 1pycA11 GLN 83 HB2 0.02 0.12 0.07 -0.04 2.15 2.32 1pycA11 GLN 83 HB3 0.02 -0.20 0.09 -0.04 2.02 1.89 1pycA11 GLN 83 HG2 0.00 -0.01 -0.10 -0.04 2.40 2.26 1pycA11 GLN 83 HG3 0.00 -0.02 -0.25 -0.04 2.39 2.08 1pycA11 GLN 83 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.89 1pycA11 GLN 83 HE22 0.01 0.08 -0.03 -0.04 7.69 7.70 1pycA11 CYS 84 H 0.04 0.03 -0.11 -0.55 8.50 7.91 1pycA11 CYS 84 HA -0.01 0.02 0.24 -0.75 4.58 4.07 1pycA11 CYS 84 HB2 0.05 0.02 -0.02 -0.04 2.97 2.98 1pycA11 CYS 84 HB3 -0.06 0.11 -0.34 -0.04 2.97 2.64 1pycA11 THR 85 H 0.13 0.22 -0.58 -0.55 8.28 7.49 1pycA11 THR 85 HA 0.04 0.07 0.64 -0.75 4.39 4.39 1pycA11 THR 85 HB 0.09 0.04 0.05 -0.04 4.32 4.46 1pycA11 THR 85 HG23 0.10 0.01 -0.12 -0.04 1.22 1.16 1pycA11 LYS 86 H 0.04 0.30 -0.17 -0.55 8.42 8.03 1pycA11 LYS 86 HA 0.02 0.11 0.26 -0.75 4.32 3.95 1pycA11 LYS 86 HB2 0.02 0.08 0.10 -0.04 1.87 2.02 1pycA11 LYS 86 HB3 0.01 0.00 0.08 -0.04 1.79 1.84 1pycA11 LYS 86 HG2 0.03 0.06 0.09 -0.04 1.46 1.60 1pycA11 LYS 86 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1pycA11 LYS 86 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1pycA11 LYS 86 HD3 0.02 -0.01 -0.14 -0.04 1.68 1.52 1pycA11 LYS 86 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1pycA11 LYS 86 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1pycA11 THR 87 H 0.00 0.10 -0.22 -0.55 8.28 7.62 1pycA11 THR 87 HA -0.00 0.17 0.67 -0.75 4.39 4.48 1pycA11 THR 87 HB -0.01 -0.29 0.02 -0.04 4.32 3.99 1pycA11 THR 87 HG23 -0.01 0.01 -0.19 -0.04 1.22 1.00 1pycA11 GLY 88 H -0.03 0.11 -0.19 -0.55 8.43 7.77 1pycA11 GLY 88 HA2 -0.06 0.08 0.32 -0.51 4.01 3.84 1pycA11 GLY 88 HA3 -0.01 0.25 0.80 -0.51 4.01 4.54 1pycA11 VAL 89 H -0.02 0.06 0.04 -0.55 8.24 7.78 1pycA11 VAL 89 HA 0.08 0.24 0.78 -0.75 4.13 4.47 1pycA11 VAL 89 HB -0.02 0.10 -0.18 -0.04 2.12 1.98 1pycA11 VAL 89 HG13 -0.06 -0.03 -0.04 -0.04 0.97 0.81 1pycA11 VAL 89 HG23 -0.10 0.05 -0.02 -0.04 0.95 0.84 1pycA11 ALA 90 H -0.01 0.26 -0.26 -0.55 8.40 7.85 1pycA11 ALA 90 HA -0.17 -0.04 0.41 -0.75 4.34 3.79 1pycA11 ALA 90 HB3 -0.63 0.05 0.02 -0.04 1.41 0.81 1pycA11 HIS 91 H 0.31 0.10 -0.18 -0.55 8.41 8.09 1pycA11 HIS 91 HA -0.10 0.16 0.53 -0.75 4.63 4.47 1pycA11 HIS 91 HB2 -0.02 0.06 -0.05 -0.04 3.26 3.21 1pycA11 HIS 91 HB3 -0.05 0.03 0.07 -0.04 3.20 3.21 1pycA11 HIS 91 HD2 -0.02 0.02 -0.04 -0.04 6.97 6.89 1pycA11 HIS 91 HE1 -0.05 0.26 0.21 -0.04 7.75 8.12 1pycA11 LEU 92 H -0.21 0.00 -0.62 -0.55 8.37 7.00 1pycA11 LEU 92 HA -0.13 0.19 0.55 -0.75 4.35 4.22 1pycA11 LEU 92 HB2 -0.20 0.07 0.08 -0.04 1.64 1.55 1pycA11 LEU 92 HB3 -0.16 -0.03 0.12 -0.04 1.64 1.53 1pycA11 LEU 92 HG -0.50 -0.07 0.06 -0.04 1.64 1.09 1pycA11 LEU 92 HD13 -0.17 0.01 -0.00 -0.04 0.93 0.73 1pycA11 LEU 92 HD23 -0.79 -0.01 -0.15 -0.04 0.89 -0.10 1pycA11 CYS 93 H -0.23 0.19 -0.80 -0.55 8.50 7.11 1pycA11 CYS 93 HA -0.22 -0.10 0.76 -0.75 4.58 4.27 1pycA11 CYS 93 HB2 -0.12 -0.07 0.15 -0.04 2.97 2.89 1pycA11 CYS 93 HB3 -0.16 0.29 0.24 -0.04 2.97 3.30 1pycA11 HIS 94 H -0.21 0.08 0.26 -0.55 8.41 8.00 1pycA11 HIS 94 HA -0.21 0.16 0.57 -0.75 4.63 4.40 1pycA11 HIS 94 HB2 -0.09 -0.07 -0.00 -0.04 3.26 3.06 1pycA11 HIS 94 HB3 -0.05 0.09 -0.03 -0.04 3.20 3.16 1pycA11 HIS 94 HD2 -0.01 -0.03 0.05 -0.04 6.97 6.94 1pycA11 HIS 94 HE1 -0.03 0.07 -0.01 -0.04 7.75 7.73 1pycA11 TYR 95 H -0.02 0.25 0.13 -0.55 8.29 8.10 1pycA11 TYR 95 HA 0.03 0.03 0.68 -0.75 4.56 4.54 1pycA11 TYR 95 HB2 0.03 0.06 -0.00 -0.04 3.06 3.10 1pycA11 TYR 95 HB3 0.01 0.05 -0.16 -0.04 2.98 2.84 1pycA11 TYR 95 HD2 0.02 0.02 -0.08 -0.04 7.15 7.07 1pycA11 TYR 95 HE2 0.01 0.01 0.05 -0.04 6.85 6.87 1pycA11 MET 96 H 0.08 0.42 0.26 -0.55 8.47 8.68 1pycA11 MET 96 HA 0.04 0.14 0.86 -0.75 4.52 4.80 1pycA11 MET 96 HB2 -0.02 0.04 0.04 -0.04 2.15 2.17 1pycA11 MET 96 HB3 -0.03 0.01 0.09 -0.04 2.03 2.06 1pycA11 MET 96 HG2 0.00 0.06 -0.17 -0.04 2.63 2.48 1pycA11 MET 96 HG3 0.01 -0.02 -0.37 -0.04 2.56 2.15 1pycA11 MET 96 HE3 -0.08 -0.00 -0.05 -0.04 2.10 1.92 1pycA11 GLU 97 H -0.03 0.09 0.12 -0.55 8.60 8.23 1pycA11 GLU 97 HA -0.04 0.11 0.41 -0.75 4.29 4.03 1pycA11 GLU 97 HB2 -0.07 0.09 -0.00 -0.04 2.09 2.06 1pycA11 GLU 97 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1pycA11 GLU 97 HG2 -0.07 -0.06 -0.00 -0.04 2.34 2.18 1pycA11 GLU 97 HG3 -0.22 -0.03 -0.50 -0.04 2.34 1.55 1pycA11 GLN 98 H -0.24 0.20 0.10 -0.55 8.47 7.98 1pycA11 GLN 98 HA -0.33 0.10 0.77 -0.75 4.36 4.14 1pycA11 GLN 98 HB2 -0.23 0.03 0.09 -0.04 2.15 2.01 1pycA11 GLN 98 HB3 -0.66 0.00 0.15 -0.04 2.02 1.47 1pycA11 GLN 98 HG2 -0.76 0.00 -0.23 -0.04 2.40 1.37 1pycA11 GLN 98 HG3 -0.29 0.02 -0.02 -0.04 2.39 2.06 1pycA11 GLN 98 HE21 0.17 0.01 -0.01 -0.04 6.97 7.10 1pycA11 GLN 98 HE22 0.19 -0.02 -0.02 -0.04 7.69 7.80 1pycA11 THR 99 H -0.36 0.22 0.09 -0.55 8.28 7.68 1pycA11 THR 99 HA -0.65 0.03 0.47 -0.75 4.39 3.50 1pycA11 THR 99 HB -0.18 0.01 0.01 -0.04 4.32 4.12 1pycA11 THR 99 HG23 -0.14 0.03 0.09 -0.04 1.22 1.15 1pycA11 TRP 100 H -0.38 0.13 0.09 -0.55 7.97 7.26 1pycA11 TRP 100 HA 0.00 0.18 0.14 -0.75 4.62 4.19 1pycA11 TRP 100 HB2 0.00 -0.02 0.09 -0.04 3.23 3.27 1pycA11 TRP 100 HB3 0.00 0.02 0.04 -0.04 3.23 3.26 1pycA11 TRP 100 HD1 0.00 -0.05 0.06 -0.04 7.22 7.20 1pycA11 TRP 100 HE1 0.01 -0.05 0.03 -0.04 10.20 10.14 1pycA11 TRP 100 HE3 0.00 -0.03 -0.08 -0.04 7.59 7.44 1pycA11 TRP 100 HZ2 0.01 -0.04 0.04 -0.04 7.44 7.40 1pycA11 TRP 100 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.03 1pycA11 TRP 100 HH2 0.01 0.03 0.01 -0.04 7.19 7.20