============================================================================= 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 -9.698 -3.127 2.135 -99.200 -91.000 HIS 32 0.900 -10.860 3.428 -7.947 -99.200 -91.000 HIS 35 0.900 -6.869 -4.390 -9.394 -99.200 -91.000 TYR 36 0.840 -1.988 -5.497 -2.977 -99.200 -91.000 TRP 41 1.040 6.474 -3.959 -13.946 -99.200 -91.000 TRP6 41 1.020 7.620 -2.283 -12.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA14 ILE 60 HA -0.05 -0.10 0.16 -0.75 4.18 3.44 1pycA14 ILE 60 HB -0.03 0.01 0.04 -0.04 1.89 1.87 1pycA14 ILE 60 HG12 -0.04 -0.03 0.03 -0.04 1.49 1.41 1pycA14 ILE 60 HG13 -0.03 0.00 0.03 -0.04 1.21 1.17 1pycA14 ILE 60 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1pycA14 ILE 60 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.82 1pycA14 PRO 61 HA -0.04 0.03 0.67 -0.51 4.44 4.59 1pycA14 PRO 61 HB2 -0.02 -0.02 -0.04 -0.04 2.28 2.16 1pycA14 PRO 61 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 1pycA14 PRO 61 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 1pycA14 PRO 61 HG3 -0.03 0.02 0.02 -0.04 2.03 1.99 1pycA14 PRO 61 HD2 -0.03 0.13 0.17 -0.04 3.68 3.92 1pycA14 PRO 61 HD3 -0.03 0.06 0.07 -0.04 3.65 3.71 1pycA14 LEU 62 H -0.05 0.10 0.12 -0.55 8.37 7.99 1pycA14 LEU 62 HA -0.02 0.15 0.59 -0.75 4.35 4.31 1pycA14 LEU 62 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.49 1pycA14 LEU 62 HB3 0.08 0.06 -0.12 -0.04 1.64 1.62 1pycA14 LEU 62 HG -0.03 0.10 -0.02 -0.04 1.64 1.64 1pycA14 LEU 62 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 1pycA14 LEU 62 HD23 -0.07 0.03 -0.15 -0.04 0.89 0.66 1pycA14 SER 63 H 0.05 0.27 0.08 -0.55 8.46 8.32 1pycA14 SER 63 HA 0.15 0.03 0.77 -0.75 4.49 4.68 1pycA14 SER 63 HB2 0.07 0.14 -0.02 -0.04 3.95 4.10 1pycA14 SER 63 HB3 0.08 -0.17 0.06 -0.04 3.93 3.87 1pycA14 CYS 64 H 0.12 -0.01 0.15 -0.55 8.50 8.22 1pycA14 CYS 64 HA -0.01 0.28 0.80 -0.75 4.58 4.89 1pycA14 CYS 64 HB2 -0.03 -0.29 0.13 -0.04 2.97 2.74 1pycA14 CYS 64 HB3 -0.20 0.17 0.27 -0.04 2.97 3.17 1pycA14 THR 65 H -0.00 0.42 0.38 -0.55 8.28 8.53 1pycA14 THR 65 HA 0.12 0.23 0.50 -0.75 4.39 4.50 1pycA14 THR 65 HB 0.10 0.11 0.15 -0.04 4.32 4.63 1pycA14 THR 65 HG23 0.03 0.04 0.22 -0.04 1.22 1.47 1pycA14 ILE 66 H -0.01 0.08 0.06 -0.55 8.25 7.83 1pycA14 ILE 66 HA 0.01 0.23 0.66 -0.75 4.18 4.33 1pycA14 ILE 66 HB -0.01 -0.03 -0.13 -0.04 1.89 1.68 1pycA14 ILE 66 HG12 -0.05 0.03 0.02 -0.04 1.49 1.45 1pycA14 ILE 66 HG13 -0.04 0.09 0.11 -0.04 1.21 1.33 1pycA14 ILE 66 HG23 -0.01 0.03 0.06 -0.04 0.93 0.96 1pycA14 ILE 66 HD13 -0.07 -0.04 0.01 -0.04 0.88 0.74 1pycA14 CYS 67 H 0.02 -0.02 -0.23 -0.55 8.50 7.72 1pycA14 CYS 67 HA 0.03 0.10 0.35 -0.75 4.58 4.30 1pycA14 CYS 67 HB2 0.05 -0.09 0.11 -0.04 2.97 3.00 1pycA14 CYS 67 HB3 0.05 0.15 0.00 -0.04 2.97 3.13 1pycA14 ARG 68 H 0.07 0.32 -0.38 -0.55 8.46 7.92 1pycA14 ARG 68 HA 0.07 0.11 0.70 -0.75 4.34 4.47 1pycA14 ARG 68 HB2 0.12 0.00 0.04 -0.04 1.90 2.02 1pycA14 ARG 68 HB3 0.18 0.10 0.02 -0.04 1.80 2.06 1pycA14 ARG 68 HG2 0.20 0.02 0.05 -0.04 1.67 1.90 1pycA14 ARG 68 HG3 0.10 -0.04 0.08 -0.04 1.67 1.77 1pycA14 ARG 68 HD2 0.45 0.06 0.05 -0.04 3.22 3.74 1pycA14 ARG 68 HD3 0.14 0.01 0.06 -0.04 3.22 3.40 1pycA14 LYS 69 H 0.05 0.07 -0.47 -0.55 8.42 7.52 1pycA14 LYS 69 HA 0.04 0.13 0.52 -0.75 4.32 4.25 1pycA14 LYS 69 HB2 0.02 0.10 0.18 -0.04 1.87 2.13 1pycA14 LYS 69 HB3 0.01 0.05 0.18 -0.04 1.79 1.99 1pycA14 LYS 69 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1pycA14 LYS 69 HG3 0.00 0.01 -0.11 -0.04 1.46 1.32 1pycA14 LYS 69 HD2 -0.00 0.05 0.09 -0.04 1.69 1.78 1pycA14 LYS 69 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.65 1pycA14 LYS 69 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 1pycA14 LYS 69 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1pycA14 ARG 70 H 0.03 0.27 -0.02 -0.55 8.46 8.18 1pycA14 ARG 70 HA 0.02 0.11 0.52 -0.75 4.34 4.24 1pycA14 ARG 70 HB2 0.02 -0.04 -0.21 -0.04 1.90 1.63 1pycA14 ARG 70 HB3 0.02 0.01 -0.02 -0.04 1.80 1.76 1pycA14 ARG 70 HG2 0.02 0.13 0.06 -0.04 1.67 1.83 1pycA14 ARG 70 HG3 0.01 -0.07 -0.05 -0.04 1.67 1.52 1pycA14 ARG 70 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1pycA14 ARG 70 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1pycA14 LYS 71 H 0.04 0.07 -0.40 -0.55 8.42 7.57 1pycA14 LYS 71 HA 0.04 0.08 0.39 -0.75 4.32 4.07 1pycA14 LYS 71 HB2 0.04 0.08 -0.13 -0.04 1.87 1.82 1pycA14 LYS 71 HB3 0.03 0.08 0.32 -0.04 1.79 2.17 1pycA14 LYS 71 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.33 1pycA14 LYS 71 HG3 0.04 0.00 -0.00 -0.04 1.46 1.46 1pycA14 LYS 71 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1pycA14 LYS 71 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1pycA14 LYS 71 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1pycA14 LYS 71 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1pycA14 VAL 72 H 0.03 0.55 0.29 -0.55 8.24 8.56 1pycA14 VAL 72 HA 0.02 0.18 0.61 -0.75 4.13 4.19 1pycA14 VAL 72 HB 0.02 0.01 0.00 -0.04 2.12 2.12 1pycA14 VAL 72 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 1pycA14 VAL 72 HG23 0.03 -0.05 -0.07 -0.04 0.95 0.81 1pycA14 LYS 73 H 0.02 0.17 0.11 -0.55 8.42 8.16 1pycA14 LYS 73 HA 0.03 0.09 0.73 -0.75 4.32 4.42 1pycA14 LYS 73 HB2 0.02 -0.05 0.16 -0.04 1.87 1.96 1pycA14 LYS 73 HB3 0.02 0.15 -0.00 -0.04 1.79 1.92 1pycA14 LYS 73 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.39 1pycA14 LYS 73 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1pycA14 LYS 73 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1pycA14 LYS 73 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1pycA14 LYS 73 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1pycA14 LYS 73 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 1pycA14 CYS 74 H 0.04 0.21 0.18 -0.55 8.50 8.38 1pycA14 CYS 74 HA 0.07 -0.01 0.62 -0.75 4.58 4.50 1pycA14 CYS 74 HB2 0.08 0.05 0.15 -0.04 2.97 3.21 1pycA14 CYS 74 HB3 0.08 0.28 0.09 -0.04 2.97 3.38 1pycA14 ASP 75 H 0.11 -0.20 0.19 -0.55 8.40 7.95 1pycA14 ASP 75 HA 0.01 0.34 0.84 -0.75 4.63 5.07 1pycA14 ASP 75 HB2 0.06 -0.33 0.13 -0.04 2.71 2.53 1pycA14 ASP 75 HB3 0.02 0.16 -0.09 -0.04 2.70 2.76 1pycA14 LYS 76 H 0.08 -0.24 0.16 -0.55 8.42 7.88 1pycA14 LYS 76 HA -0.29 -0.16 0.29 -0.75 4.32 3.42 1pycA14 LYS 76 HB2 -0.55 0.08 0.04 -0.04 1.87 1.40 1pycA14 LYS 76 HB3 -1.42 -0.07 0.00 -0.04 1.79 0.27 1pycA14 LYS 76 HG2 -0.32 -0.03 -0.04 -0.04 1.46 1.03 1pycA14 LYS 76 HG3 -0.17 -0.01 -0.31 -0.04 1.46 0.92 1pycA14 LYS 76 HD2 -0.13 0.22 0.19 -0.04 1.69 1.94 1pycA14 LYS 76 HD3 -0.18 -0.02 0.07 -0.04 1.68 1.51 1pycA14 LYS 76 HE2 -0.07 0.04 -0.03 -0.04 2.99 2.89 1pycA14 LYS 76 HE3 -0.08 0.03 0.03 -0.04 2.99 2.93 1pycA14 LEU 77 H 0.02 -0.11 0.01 -0.55 8.37 7.74 1pycA14 LEU 77 HA -0.04 0.23 0.68 -0.75 4.35 4.46 1pycA14 LEU 77 HB2 0.03 0.15 0.05 -0.04 1.64 1.83 1pycA14 LEU 77 HB3 -0.00 0.10 0.02 -0.04 1.64 1.72 1pycA14 LEU 77 HG 0.05 -0.32 0.04 -0.04 1.64 1.36 1pycA14 LEU 77 HD13 0.05 0.02 -0.05 -0.04 0.93 0.92 1pycA14 LEU 77 HD23 0.00 0.03 -0.15 -0.04 0.89 0.73 1pycA14 ARG 78 H 0.02 -0.28 -0.20 -0.55 8.46 7.44 1pycA14 ARG 78 HA 0.09 -0.03 0.05 -0.75 4.34 3.70 1pycA14 ARG 78 HB2 -0.06 0.25 -0.02 -0.04 1.90 2.03 1pycA14 ARG 78 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.72 1pycA14 ARG 78 HG2 -0.09 -0.04 -0.10 -0.04 1.67 1.39 1pycA14 ARG 78 HG3 -0.24 -0.04 -0.47 -0.04 1.67 0.89 1pycA14 ARG 78 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 1pycA14 ARG 78 HD3 -0.15 -0.02 -0.08 -0.04 3.22 2.93 1pycA14 PRO 79 HA 0.06 0.05 0.33 -0.51 4.44 4.37 1pycA14 PRO 79 HB2 -0.01 0.08 -0.00 -0.04 2.28 2.31 1pycA14 PRO 79 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1pycA14 PRO 79 HG2 -0.21 -0.04 0.10 -0.04 2.03 1.85 1pycA14 PRO 79 HG3 -0.06 0.06 0.09 -0.04 2.03 2.08 1pycA14 PRO 79 HD2 -0.49 0.12 0.46 -0.04 3.68 3.73 1pycA14 PRO 79 HD3 -0.13 0.14 0.06 -0.04 3.65 3.68 1pycA14 HIS 80 H -0.75 0.30 -0.05 -0.55 8.41 7.36 1pycA14 HIS 80 HA 0.01 0.14 0.86 -0.75 4.63 4.89 1pycA14 HIS 80 HB2 0.02 0.02 -0.11 -0.04 3.26 3.14 1pycA14 HIS 80 HB3 0.00 0.04 0.02 -0.04 3.20 3.21 1pycA14 HIS 80 HD2 0.01 0.03 -0.01 -0.04 6.97 6.95 1pycA14 HIS 80 HE1 0.02 0.04 -0.07 -0.04 7.75 7.70 1pycA14 CYS 81 H 0.14 0.08 0.12 -0.55 8.50 8.29 1pycA14 CYS 81 HA 0.14 0.21 0.86 -0.75 4.58 5.04 1pycA14 CYS 81 HB2 0.13 -0.01 0.25 -0.04 2.97 3.30 1pycA14 CYS 81 HB3 0.30 0.02 0.13 -0.04 2.97 3.38 1pycA14 GLN 82 H 0.08 0.19 0.13 -0.55 8.47 8.33 1pycA14 GLN 82 HA 0.06 0.16 0.31 -0.75 4.36 4.14 1pycA14 GLN 82 HB2 0.04 0.04 0.03 -0.04 2.15 2.21 1pycA14 GLN 82 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 1pycA14 GLN 82 HG2 0.05 0.07 -0.01 -0.04 2.40 2.47 1pycA14 GLN 82 HG3 0.05 -0.13 0.06 -0.04 2.39 2.33 1pycA14 GLN 82 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 1pycA14 GLN 82 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 1pycA14 GLN 83 H 0.06 -0.04 -0.18 -0.55 8.47 7.76 1pycA14 GLN 83 HA 0.02 0.23 0.55 -0.75 4.36 4.41 1pycA14 GLN 83 HB2 0.04 -0.20 0.10 -0.04 2.15 2.04 1pycA14 GLN 83 HB3 0.02 0.07 -0.04 -0.04 2.02 2.03 1pycA14 GLN 83 HG2 0.04 -0.03 0.02 -0.04 2.40 2.40 1pycA14 GLN 83 HG3 0.04 0.00 -0.09 -0.04 2.39 2.30 1pycA14 GLN 83 HE21 0.03 0.06 -0.02 -0.04 6.97 6.99 1pycA14 GLN 83 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 1pycA14 CYS 84 H 0.03 0.07 -0.06 -0.55 8.50 7.99 1pycA14 CYS 84 HA 0.02 0.04 0.47 -0.75 4.58 4.35 1pycA14 CYS 84 HB2 0.01 0.09 -0.31 -0.04 2.97 2.72 1pycA14 CYS 84 HB3 0.01 -0.09 -0.07 -0.04 2.97 2.77 1pycA14 THR 85 H 0.03 0.26 -0.43 -0.55 8.28 7.58 1pycA14 THR 85 HA -0.10 0.11 0.80 -0.75 4.39 4.44 1pycA14 THR 85 HB -0.01 0.04 -0.02 -0.04 4.32 4.30 1pycA14 THR 85 HG23 -0.12 0.02 -0.09 -0.04 1.22 0.99 1pycA14 LYS 86 H 0.00 0.17 -0.32 -0.55 8.42 7.71 1pycA14 LYS 86 HA -0.01 0.10 0.37 -0.75 4.32 4.03 1pycA14 LYS 86 HB2 0.00 0.10 0.18 -0.04 1.87 2.11 1pycA14 LYS 86 HB3 0.01 0.06 0.14 -0.04 1.79 1.95 1pycA14 LYS 86 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1pycA14 LYS 86 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1pycA14 LYS 86 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1pycA14 LYS 86 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1pycA14 LYS 86 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1pycA14 LYS 86 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1pycA14 THR 87 H 0.01 0.11 0.07 -0.55 8.28 7.92 1pycA14 THR 87 HA 0.00 0.24 0.74 -0.75 4.39 4.62 1pycA14 THR 87 HB 0.01 0.05 0.02 -0.04 4.32 4.36 1pycA14 THR 87 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1pycA14 GLY 88 H 0.00 -0.07 -0.35 -0.55 8.43 7.47 1pycA14 GLY 88 HA2 -0.02 0.12 0.25 -0.51 4.01 3.86 1pycA14 GLY 88 HA3 -0.02 0.23 0.66 -0.51 4.01 4.37 1pycA14 VAL 89 H 0.04 0.06 0.09 -0.55 8.24 7.88 1pycA14 VAL 89 HA 0.45 0.24 1.02 -0.75 4.13 5.08 1pycA14 VAL 89 HB -0.05 -0.05 0.14 -0.04 2.12 2.12 1pycA14 VAL 89 HG13 0.14 0.05 -0.17 -0.04 0.97 0.94 1pycA14 VAL 89 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.88 1pycA14 ALA 90 H 0.08 0.34 -0.36 -0.55 8.40 7.91 1pycA14 ALA 90 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1pycA14 ALA 90 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 1pycA14 HIS 91 H 0.25 0.06 -0.18 -0.55 8.41 7.99 1pycA14 HIS 91 HA -0.04 0.16 0.50 -0.75 4.63 4.49 1pycA14 HIS 91 HB2 0.00 0.06 0.05 -0.04 3.26 3.34 1pycA14 HIS 91 HB3 -0.01 0.02 0.11 -0.04 3.20 3.27 1pycA14 HIS 91 HD2 0.01 0.03 -0.05 -0.04 6.97 6.90 1pycA14 HIS 91 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 1pycA14 LEU 92 H -0.29 -0.04 -0.31 -0.55 8.37 7.18 1pycA14 LEU 92 HA -0.22 0.26 0.76 -0.75 4.35 4.39 1pycA14 LEU 92 HB2 -0.21 -0.05 0.07 -0.04 1.64 1.41 1pycA14 LEU 92 HB3 -0.16 -0.02 0.20 -0.04 1.64 1.62 1pycA14 LEU 92 HG -1.02 -0.04 0.00 -0.04 1.64 0.54 1pycA14 LEU 92 HD13 -0.12 0.01 0.01 -0.04 0.93 0.79 1pycA14 LEU 92 HD23 -0.42 0.02 -0.17 -0.04 0.89 0.28 1pycA14 CYS 93 H -0.25 0.10 -1.06 -0.55 8.50 6.74 1pycA14 CYS 93 HA -0.27 -0.11 0.66 -0.75 4.58 4.10 1pycA14 CYS 93 HB2 -0.11 -0.05 0.20 -0.04 2.97 2.97 1pycA14 CYS 93 HB3 -0.17 0.25 0.29 -0.04 2.97 3.29 1pycA14 HIS 94 H -0.26 0.25 0.38 -0.55 8.41 8.23 1pycA14 HIS 94 HA -0.21 0.17 0.62 -0.75 4.63 4.46 1pycA14 HIS 94 HB2 -0.07 -0.06 0.00 -0.04 3.26 3.10 1pycA14 HIS 94 HB3 -0.03 0.05 -0.01 -0.04 3.20 3.17 1pycA14 HIS 94 HD2 -0.07 -0.03 -0.19 -0.04 6.97 6.63 1pycA14 HIS 94 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 1pycA14 TYR 95 H 0.09 0.28 0.14 -0.55 8.29 8.24 1pycA14 TYR 95 HA 0.06 0.11 1.03 -0.75 4.56 5.00 1pycA14 TYR 95 HB2 0.02 0.04 -0.01 -0.04 3.06 3.06 1pycA14 TYR 95 HB3 0.02 0.11 -0.18 -0.04 2.98 2.88 1pycA14 TYR 95 HD2 0.02 0.03 -0.18 -0.04 7.15 6.97 1pycA14 TYR 95 HE2 -0.01 -0.06 -0.03 -0.04 6.85 6.72 1pycA14 MET 96 H 0.14 0.38 0.11 -0.55 8.47 8.54 1pycA14 MET 96 HA 0.09 0.02 0.63 -0.75 4.52 4.50 1pycA14 MET 96 HB2 0.13 0.06 -0.16 -0.04 2.15 2.14 1pycA14 MET 96 HB3 0.08 0.05 0.01 -0.04 2.03 2.14 1pycA14 MET 96 HG2 0.10 -0.10 -0.48 -0.04 2.63 2.11 1pycA14 MET 96 HG3 0.14 0.02 -0.01 -0.04 2.56 2.66 1pycA14 MET 96 HE3 0.04 -0.01 -0.03 -0.04 2.10 2.06 1pycA14 GLU 97 H 0.00 0.10 0.04 -0.55 8.60 8.19 1pycA14 GLU 97 HA -0.15 -0.06 0.35 -0.75 4.29 3.67 1pycA14 GLU 97 HB2 0.01 -0.03 -0.17 -0.04 2.09 1.86 1pycA14 GLU 97 HB3 -0.04 0.11 -0.25 -0.04 1.99 1.76 1pycA14 GLU 97 HG2 -0.05 -0.03 -0.23 -0.04 2.34 1.99 1pycA14 GLU 97 HG3 -0.56 -0.02 -0.74 -0.04 2.34 0.98 1pycA14 GLN 98 H -0.28 0.07 0.07 -0.55 8.47 7.78 1pycA14 GLN 98 HA -0.50 0.18 0.73 -0.75 4.36 4.01 1pycA14 GLN 98 HB2 -0.18 0.04 0.02 -0.04 2.15 1.99 1pycA14 GLN 98 HB3 -0.22 -0.09 0.14 -0.04 2.02 1.81 1pycA14 GLN 98 HG2 -0.22 -0.03 -0.19 -0.04 2.40 1.92 1pycA14 GLN 98 HG3 -0.19 0.00 -0.00 -0.04 2.39 2.15 1pycA14 GLN 98 HE21 -0.11 -0.11 -0.02 -0.04 6.97 6.69 1pycA14 GLN 98 HE22 -0.07 0.17 -0.01 -0.04 7.69 7.73 1pycA14 THR 99 H -0.34 0.07 0.06 -0.55 8.28 7.52 1pycA14 THR 99 HA -0.36 0.17 0.69 -0.75 4.39 4.13 1pycA14 THR 99 HB -0.13 0.04 0.04 -0.04 4.32 4.23 1pycA14 THR 99 HG23 -0.12 -0.01 0.12 -0.04 1.22 1.17 1pycA14 TRP 100 H -0.06 0.27 0.03 -0.55 7.97 7.66 1pycA14 TRP 100 HA 0.00 0.13 0.31 -0.75 4.62 4.31 1pycA14 TRP 100 HB2 0.00 0.01 0.06 -0.04 3.23 3.26 1pycA14 TRP 100 HB3 0.00 0.00 0.02 -0.04 3.23 3.21 1pycA14 TRP 100 HD1 0.00 -0.06 -0.11 -0.04 7.22 7.01 1pycA14 TRP 100 HE1 0.01 0.04 -0.03 -0.04 10.20 10.18 1pycA14 TRP 100 HE3 0.00 -0.10 0.08 -0.04 7.59 7.53 1pycA14 TRP 100 HZ2 0.01 -0.02 0.07 -0.04 7.44 7.46 1pycA14 TRP 100 HZ3 0.01 -0.06 0.06 -0.04 7.13 7.09 1pycA14 TRP 100 HH2 0.01 -0.04 0.05 -0.04 7.19 7.17