============================================================================= 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 -9.524 -1.998 0.088 -99.200 -91.000 HIS 32 0.900 -10.978 3.477 -8.286 -99.200 -91.000 HIS 35 0.900 -6.900 -4.074 -9.379 -99.200 -91.000 TYR 36 0.840 -1.464 -5.598 -2.812 -99.200 -91.000 TRP 41 1.040 2.375 -9.846 -15.852 -99.200 -91.000 TRP6 41 1.020 2.196 -8.261 -14.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA9 ILE 60 HA 0.01 -0.05 0.16 -0.75 4.18 3.55 1pycA9 ILE 60 HB 0.02 0.15 -0.02 -0.04 1.89 2.00 1pycA9 ILE 60 HG12 0.02 -0.05 -0.31 -0.04 1.49 1.11 1pycA9 ILE 60 HG13 0.03 -0.02 -0.09 -0.04 1.21 1.09 1pycA9 ILE 60 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 1pycA9 ILE 60 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.83 1pycA9 PRO 61 HA 0.00 0.07 0.78 -0.51 4.44 4.78 1pycA9 PRO 61 HB2 0.01 0.14 0.00 -0.04 2.28 2.39 1pycA9 PRO 61 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 1pycA9 PRO 61 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1pycA9 PRO 61 HG3 0.01 -0.00 0.07 -0.04 2.03 2.06 1pycA9 PRO 61 HD2 0.01 0.07 0.19 -0.04 3.68 3.92 1pycA9 PRO 61 HD3 0.01 0.11 0.07 -0.04 3.65 3.80 1pycA9 LEU 62 H 0.00 0.11 0.13 -0.55 8.37 8.06 1pycA9 LEU 62 HA 0.05 0.01 0.38 -0.75 4.35 4.04 1pycA9 LEU 62 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.73 1pycA9 LEU 62 HB3 0.07 -0.02 -0.06 -0.04 1.64 1.58 1pycA9 LEU 62 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1pycA9 LEU 62 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1pycA9 LEU 62 HD23 -0.01 0.01 0.00 -0.04 0.89 0.86 1pycA9 SER 63 H 0.09 0.17 0.22 -0.55 8.46 8.39 1pycA9 SER 63 HA 0.14 0.09 0.74 -0.75 4.49 4.71 1pycA9 SER 63 HB2 0.06 -0.18 -0.06 -0.04 3.95 3.73 1pycA9 SER 63 HB3 0.06 0.15 -0.02 -0.04 3.93 4.07 1pycA9 CYS 64 H 0.07 -0.01 0.11 -0.55 8.50 8.12 1pycA9 CYS 64 HA 0.04 0.21 0.76 -0.75 4.58 4.83 1pycA9 CYS 64 HB2 -0.33 0.16 -0.04 -0.04 2.97 2.71 1pycA9 CYS 64 HB3 -0.38 0.03 -0.00 -0.04 2.97 2.57 1pycA9 THR 65 H -0.02 0.46 0.32 -0.55 8.28 8.49 1pycA9 THR 65 HA 0.03 0.13 0.30 -0.75 4.39 4.09 1pycA9 THR 65 HB 0.01 0.03 0.08 -0.04 4.32 4.40 1pycA9 THR 65 HG23 0.07 0.07 0.06 -0.04 1.22 1.37 1pycA9 ILE 66 H -0.04 0.03 -0.02 -0.55 8.25 7.68 1pycA9 ILE 66 HA -0.02 0.25 0.78 -0.75 4.18 4.44 1pycA9 ILE 66 HB -0.03 -0.06 -0.06 -0.04 1.89 1.70 1pycA9 ILE 66 HG12 -0.07 0.03 -0.00 -0.04 1.49 1.41 1pycA9 ILE 66 HG13 -0.06 0.11 0.03 -0.04 1.21 1.25 1pycA9 ILE 66 HG23 -0.02 0.02 0.05 -0.04 0.93 0.94 1pycA9 ILE 66 HD13 -0.08 -0.05 -0.10 -0.04 0.88 0.61 1pycA9 CYS 67 H -0.01 -0.01 -0.23 -0.55 8.50 7.71 1pycA9 CYS 67 HA 0.01 0.05 0.37 -0.75 4.58 4.24 1pycA9 CYS 67 HB2 0.02 -0.11 0.09 -0.04 2.97 2.93 1pycA9 CYS 67 HB3 0.03 0.26 0.12 -0.04 2.97 3.34 1pycA9 ARG 68 H 0.02 0.30 -0.37 -0.55 8.46 7.86 1pycA9 ARG 68 HA 0.03 0.17 0.79 -0.75 4.34 4.58 1pycA9 ARG 68 HB2 0.05 0.06 -0.00 -0.04 1.90 1.96 1pycA9 ARG 68 HB3 0.03 0.04 -0.05 -0.04 1.80 1.78 1pycA9 ARG 68 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 1pycA9 ARG 68 HG3 0.04 0.02 0.08 -0.04 1.67 1.77 1pycA9 ARG 68 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.21 1pycA9 ARG 68 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.19 1pycA9 LYS 69 H 0.01 0.14 -0.33 -0.55 8.42 7.69 1pycA9 LYS 69 HA 0.01 0.13 0.55 -0.75 4.32 4.26 1pycA9 LYS 69 HB2 -0.00 0.07 0.18 -0.04 1.87 2.08 1pycA9 LYS 69 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 1pycA9 LYS 69 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1pycA9 LYS 69 HG3 -0.00 0.12 0.14 -0.04 1.46 1.67 1pycA9 LYS 69 HD2 -0.01 -0.05 0.10 -0.04 1.69 1.69 1pycA9 LYS 69 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1pycA9 LYS 69 HE2 -0.01 0.09 0.06 -0.04 2.99 3.09 1pycA9 LYS 69 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 1pycA9 ARG 70 H 0.00 0.26 0.05 -0.55 8.46 8.21 1pycA9 ARG 70 HA 0.00 0.16 0.54 -0.75 4.34 4.28 1pycA9 ARG 70 HB2 0.01 -0.01 -0.22 -0.04 1.90 1.63 1pycA9 ARG 70 HB3 0.00 0.02 0.03 -0.04 1.80 1.81 1pycA9 ARG 70 HG2 -0.00 0.07 0.05 -0.04 1.67 1.75 1pycA9 ARG 70 HG3 0.00 -0.12 0.02 -0.04 1.67 1.53 1pycA9 ARG 70 HD2 -0.00 -0.11 -0.13 -0.04 3.22 2.93 1pycA9 ARG 70 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.07 1pycA9 LYS 71 H 0.01 0.08 -0.37 -0.55 8.42 7.59 1pycA9 LYS 71 HA 0.02 0.22 0.34 -0.75 4.32 4.14 1pycA9 LYS 71 HB2 0.01 0.06 -0.21 -0.04 1.87 1.69 1pycA9 LYS 71 HB3 0.01 0.08 0.24 -0.04 1.79 2.08 1pycA9 LYS 71 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1pycA9 LYS 71 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 1pycA9 LYS 71 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 1pycA9 LYS 71 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 1pycA9 LYS 71 HE2 0.02 0.18 0.03 -0.04 2.99 3.17 1pycA9 LYS 71 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 1pycA9 VAL 72 H 0.02 0.09 0.13 -0.55 8.24 7.93 1pycA9 VAL 72 HA 0.01 0.22 0.80 -0.75 4.13 4.41 1pycA9 VAL 72 HB 0.02 -0.09 -0.18 -0.04 2.12 1.82 1pycA9 VAL 72 HG13 0.01 0.00 0.02 -0.04 0.97 0.97 1pycA9 VAL 72 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1pycA9 LYS 73 H 0.02 0.16 0.06 -0.55 8.42 8.10 1pycA9 LYS 73 HA 0.03 0.16 0.60 -0.75 4.32 4.35 1pycA9 LYS 73 HB2 0.02 -0.06 0.18 -0.04 1.87 1.97 1pycA9 LYS 73 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 1pycA9 LYS 73 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 1pycA9 LYS 73 HG3 0.02 0.08 0.00 -0.04 1.46 1.51 1pycA9 LYS 73 HD2 0.02 0.00 -0.25 -0.04 1.69 1.41 1pycA9 LYS 73 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 1pycA9 LYS 73 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 1pycA9 LYS 73 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1pycA9 CYS 74 H 0.04 0.32 0.22 -0.55 8.50 8.54 1pycA9 CYS 74 HA 0.06 0.02 0.60 -0.75 4.58 4.50 1pycA9 CYS 74 HB2 0.05 -0.00 -0.01 -0.04 2.97 2.97 1pycA9 CYS 74 HB3 0.08 0.10 0.15 -0.04 2.97 3.26 1pycA9 ASP 75 H 0.18 -0.12 0.04 -0.55 8.40 7.95 1pycA9 ASP 75 HA 0.02 0.32 0.64 -0.75 4.63 4.86 1pycA9 ASP 75 HB2 0.06 -0.26 0.22 -0.04 2.71 2.69 1pycA9 ASP 75 HB3 0.00 0.10 0.10 -0.04 2.70 2.86 1pycA9 LYS 76 H 0.02 -0.21 0.22 -0.55 8.42 7.88 1pycA9 LYS 76 HA -0.69 0.08 0.40 -0.75 4.32 3.35 1pycA9 LYS 76 HB2 -0.13 -0.03 -0.35 -0.04 1.87 1.32 1pycA9 LYS 76 HB3 -0.17 -0.00 0.08 -0.04 1.79 1.66 1pycA9 LYS 76 HG2 -0.28 -0.03 0.05 -0.04 1.46 1.17 1pycA9 LYS 76 HG3 -0.51 0.05 0.21 -0.04 1.46 1.17 1pycA9 LYS 76 HD2 -0.12 0.17 -0.03 -0.04 1.69 1.66 1pycA9 LYS 76 HD3 -0.11 -0.06 -0.03 -0.04 1.68 1.44 1pycA9 LYS 76 HE2 -0.08 -0.02 0.04 -0.04 2.99 2.90 1pycA9 LYS 76 HE3 -0.12 -0.03 0.02 -0.04 2.99 2.82 1pycA9 LEU 77 H 0.06 -0.22 0.14 -0.55 8.37 7.80 1pycA9 LEU 77 HA -0.02 0.07 0.48 -0.75 4.35 4.13 1pycA9 LEU 77 HB2 0.06 -0.34 0.13 -0.04 1.64 1.46 1pycA9 LEU 77 HB3 -0.01 0.29 -0.15 -0.04 1.64 1.73 1pycA9 LEU 77 HG -0.01 0.11 0.06 -0.04 1.64 1.76 1pycA9 LEU 77 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1pycA9 LEU 77 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1pycA9 ARG 78 H -0.02 0.07 0.17 -0.55 8.46 8.13 1pycA9 ARG 78 HA 0.03 0.26 0.45 -0.75 4.34 4.33 1pycA9 ARG 78 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 1pycA9 ARG 78 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 1pycA9 ARG 78 HG2 -0.03 0.04 0.06 -0.04 1.67 1.70 1pycA9 ARG 78 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 1pycA9 ARG 78 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1pycA9 ARG 78 HD3 -0.00 0.09 -0.12 -0.04 3.22 3.15 1pycA9 PRO 79 HA 0.04 0.04 0.41 -0.51 4.44 4.43 1pycA9 PRO 79 HB2 0.16 0.02 0.06 -0.04 2.28 2.47 1pycA9 PRO 79 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 1pycA9 PRO 79 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 1pycA9 PRO 79 HG3 0.02 0.03 0.04 -0.04 2.03 2.07 1pycA9 PRO 79 HD2 -0.32 0.01 0.41 -0.04 3.68 3.74 1pycA9 PRO 79 HD3 -0.09 0.16 -0.02 -0.04 3.65 3.66 1pycA9 HIS 80 H -0.41 0.15 0.03 -0.55 8.41 7.63 1pycA9 HIS 80 HA -0.01 0.16 0.78 -0.75 4.63 4.80 1pycA9 HIS 80 HB2 -0.07 -0.17 0.04 -0.04 3.26 3.02 1pycA9 HIS 80 HB3 -0.07 0.17 0.08 -0.04 3.20 3.34 1pycA9 HIS 80 HD2 -0.01 -0.06 -0.58 -0.04 6.97 6.29 1pycA9 HIS 80 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 1pycA9 CYS 81 H 0.03 0.01 0.07 -0.55 8.50 8.06 1pycA9 CYS 81 HA 0.10 0.23 0.22 -0.75 4.58 4.38 1pycA9 CYS 81 HB2 0.12 -0.09 0.18 -0.04 2.97 3.15 1pycA9 CYS 81 HB3 0.11 0.12 0.07 -0.04 2.97 3.22 1pycA9 GLN 82 H 0.05 0.13 0.16 -0.55 8.47 8.26 1pycA9 GLN 82 HA 0.03 0.16 0.34 -0.75 4.36 4.14 1pycA9 GLN 82 HB2 0.02 0.08 -0.01 -0.04 2.15 2.20 1pycA9 GLN 82 HB3 0.02 0.09 0.12 -0.04 2.02 2.20 1pycA9 GLN 82 HG2 0.02 0.13 0.05 -0.04 2.40 2.56 1pycA9 GLN 82 HG3 0.04 -0.13 0.16 -0.04 2.39 2.42 1pycA9 GLN 82 HE21 0.07 -0.15 0.12 -0.04 6.97 6.96 1pycA9 GLN 82 HE22 0.04 0.04 -0.03 -0.04 7.69 7.71 1pycA9 GLN 83 H 0.04 -0.00 -0.23 -0.55 8.47 7.73 1pycA9 GLN 83 HA 0.03 0.22 0.57 -0.75 4.36 4.42 1pycA9 GLN 83 HB2 0.01 -0.15 0.04 -0.04 2.15 2.01 1pycA9 GLN 83 HB3 0.01 0.08 -0.08 -0.04 2.02 1.99 1pycA9 GLN 83 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.31 1pycA9 GLN 83 HG3 0.01 0.01 -0.06 -0.04 2.39 2.32 1pycA9 GLN 83 HE21 0.02 0.08 -0.05 -0.04 6.97 6.98 1pycA9 GLN 83 HE22 0.02 -0.06 -0.13 -0.04 7.69 7.48 1pycA9 CYS 84 H 0.03 0.07 -0.11 -0.55 8.50 7.94 1pycA9 CYS 84 HA 0.01 -0.06 0.29 -0.75 4.58 4.07 1pycA9 CYS 84 HB2 0.07 0.08 -0.08 -0.04 2.97 3.00 1pycA9 CYS 84 HB3 -0.04 0.09 -0.43 -0.04 2.97 2.55 1pycA9 THR 85 H 0.14 0.28 -0.54 -0.55 8.28 7.61 1pycA9 THR 85 HA 0.28 0.09 0.65 -0.75 4.39 4.66 1pycA9 THR 85 HB 0.07 0.05 -0.01 -0.04 4.32 4.39 1pycA9 THR 85 HG23 0.11 0.01 -0.10 -0.04 1.22 1.19 1pycA9 LYS 86 H 0.06 0.25 -0.16 -0.55 8.42 8.01 1pycA9 LYS 86 HA 0.03 0.10 0.33 -0.75 4.32 4.02 1pycA9 LYS 86 HB2 0.03 0.04 0.14 -0.04 1.87 2.04 1pycA9 LYS 86 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 1pycA9 LYS 86 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 1pycA9 LYS 86 HG3 0.02 -0.01 0.05 -0.04 1.46 1.49 1pycA9 LYS 86 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1pycA9 LYS 86 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.64 1pycA9 LYS 86 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1pycA9 LYS 86 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1pycA9 THR 87 H 0.03 0.22 -0.05 -0.55 8.28 7.92 1pycA9 THR 87 HA 0.01 0.17 0.57 -0.75 4.39 4.39 1pycA9 THR 87 HB 0.01 -0.24 0.02 -0.04 4.32 4.08 1pycA9 THR 87 HG23 0.01 0.00 -0.15 -0.04 1.22 1.05 1pycA9 GLY 88 H 0.01 0.04 -0.29 -0.55 8.43 7.65 1pycA9 GLY 88 HA2 -0.04 0.12 0.28 -0.51 4.01 3.85 1pycA9 GLY 88 HA3 -0.01 0.23 0.71 -0.51 4.01 4.43 1pycA9 VAL 89 H 0.00 0.00 0.02 -0.55 8.24 7.71 1pycA9 VAL 89 HA 0.32 0.26 0.90 -0.75 4.13 4.86 1pycA9 VAL 89 HB -0.07 -0.07 0.16 -0.04 2.12 2.10 1pycA9 VAL 89 HG13 0.10 0.06 -0.14 -0.04 0.97 0.95 1pycA9 VAL 89 HG23 -0.03 -0.03 0.00 -0.04 0.95 0.86 1pycA9 ALA 90 H -0.11 0.33 -0.33 -0.55 8.40 7.74 1pycA9 ALA 90 HA -0.20 -0.04 0.39 -0.75 4.34 3.74 1pycA9 ALA 90 HB3 -0.71 0.06 0.01 -0.04 1.41 0.72 1pycA9 HIS 91 H 0.15 0.09 -0.32 -0.55 8.41 7.78 1pycA9 HIS 91 HA -0.07 0.15 0.45 -0.75 4.63 4.40 1pycA9 HIS 91 HB2 -0.01 0.06 0.04 -0.04 3.26 3.31 1pycA9 HIS 91 HB3 -0.06 0.01 0.07 -0.04 3.20 3.19 1pycA9 HIS 91 HD2 -0.00 0.02 -0.08 -0.04 6.97 6.86 1pycA9 HIS 91 HE1 -0.02 0.03 0.01 -0.04 7.75 7.72 1pycA9 LEU 92 H -0.24 0.13 -0.36 -0.55 8.37 7.36 1pycA9 LEU 92 HA -0.15 0.23 0.76 -0.75 4.35 4.44 1pycA9 LEU 92 HB2 -0.21 0.01 0.04 -0.04 1.64 1.44 1pycA9 LEU 92 HB3 -0.16 -0.04 0.16 -0.04 1.64 1.55 1pycA9 LEU 92 HG -1.02 -0.05 -0.00 -0.04 1.64 0.53 1pycA9 LEU 92 HD13 -0.15 0.01 0.00 -0.04 0.93 0.75 1pycA9 LEU 92 HD23 -0.45 0.02 -0.15 -0.04 0.89 0.27 1pycA9 CYS 93 H -0.21 0.20 -0.87 -0.55 8.50 7.07 1pycA9 CYS 93 HA -0.18 -0.07 0.69 -0.75 4.58 4.26 1pycA9 CYS 93 HB2 -0.12 -0.01 0.07 -0.04 2.97 2.86 1pycA9 CYS 93 HB3 -0.15 0.18 0.27 -0.04 2.97 3.23 1pycA9 HIS 94 H -0.08 0.20 0.28 -0.55 8.41 8.26 1pycA9 HIS 94 HA -0.08 0.19 0.69 -0.75 4.63 4.67 1pycA9 HIS 94 HB2 0.01 -0.06 0.01 -0.04 3.26 3.18 1pycA9 HIS 94 HB3 0.06 0.09 0.04 -0.04 3.20 3.34 1pycA9 HIS 94 HD2 0.05 -0.01 0.02 -0.04 6.97 6.98 1pycA9 HIS 94 HE1 -0.01 0.19 -0.03 -0.04 7.75 7.87 1pycA9 TYR 95 H 0.18 0.22 0.10 -0.55 8.29 8.24 1pycA9 TYR 95 HA 0.08 -0.04 0.65 -0.75 4.56 4.50 1pycA9 TYR 95 HB2 0.05 0.04 -0.04 -0.04 3.06 3.07 1pycA9 TYR 95 HB3 0.04 0.15 -0.07 -0.04 2.98 3.06 1pycA9 TYR 95 HD2 0.03 0.05 -0.16 -0.04 7.15 7.04 1pycA9 TYR 95 HE2 0.01 0.07 -0.16 -0.04 6.85 6.73 1pycA9 MET 96 H 0.22 0.30 0.15 -0.55 8.47 8.59 1pycA9 MET 96 HA 0.35 0.02 0.53 -0.75 4.52 4.67 1pycA9 MET 96 HB2 0.15 0.09 0.10 -0.04 2.15 2.44 1pycA9 MET 96 HB3 0.32 -0.10 0.03 -0.04 2.03 2.23 1pycA9 MET 96 HG2 0.25 -0.03 -0.01 -0.04 2.63 2.80 1pycA9 MET 96 HG3 0.16 0.06 0.06 -0.04 2.56 2.80 1pycA9 MET 96 HE3 0.08 0.01 -0.11 -0.04 2.10 2.04 1pycA9 GLU 97 H -0.11 0.06 0.19 -0.55 8.60 8.20 1pycA9 GLU 97 HA -0.16 0.19 0.42 -0.75 4.29 3.98 1pycA9 GLU 97 HB2 -0.15 0.06 0.11 -0.04 2.09 2.06 1pycA9 GLU 97 HB3 -1.22 -0.18 0.11 -0.04 1.99 0.66 1pycA9 GLU 97 HG2 -0.23 -0.00 -0.03 -0.04 2.34 2.03 1pycA9 GLU 97 HG3 -0.35 0.03 -0.17 -0.04 2.34 1.80 1pycA9 GLN 98 H -1.51 -0.04 0.07 -0.55 8.47 6.45 1pycA9 GLN 98 HA -0.35 -0.09 0.32 -0.75 4.36 3.49 1pycA9 GLN 98 HB2 -0.08 -0.03 -0.23 -0.04 2.15 1.76 1pycA9 GLN 98 HB3 -0.14 0.22 0.11 -0.04 2.02 2.18 1pycA9 GLN 98 HG2 -0.05 0.01 0.04 -0.04 2.40 2.36 1pycA9 GLN 98 HG3 0.03 -0.06 0.00 -0.04 2.39 2.32 1pycA9 GLN 98 HE21 -0.04 -0.01 0.05 -0.04 6.97 6.93 1pycA9 GLN 98 HE22 -0.01 0.09 0.01 -0.04 7.69 7.74 1pycA9 THR 99 H -1.17 -0.12 0.08 -0.55 8.28 6.53 1pycA9 THR 99 HA -0.20 0.26 0.70 -0.75 4.39 4.39 1pycA9 THR 99 HB -0.18 0.03 0.09 -0.04 4.32 4.22 1pycA9 THR 99 HG23 -0.22 0.04 -0.17 -0.04 1.22 0.83 1pycA9 TRP 100 H -0.48 -0.19 0.05 -0.55 7.97 6.80 1pycA9 TRP 100 HA 0.00 0.21 0.36 -0.75 4.62 4.44 1pycA9 TRP 100 HB2 0.00 0.03 0.09 -0.04 3.23 3.30 1pycA9 TRP 100 HB3 0.00 0.08 0.07 -0.04 3.23 3.34 1pycA9 TRP 100 HD1 0.00 0.09 -0.05 -0.04 7.22 7.22 1pycA9 TRP 100 HE1 0.00 0.07 -0.00 -0.04 10.20 10.23 1pycA9 TRP 100 HE3 0.01 0.11 0.07 -0.04 7.59 7.74 1pycA9 TRP 100 HZ2 0.01 0.11 0.06 -0.04 7.44 7.58 1pycA9 TRP 100 HZ3 0.02 0.11 0.07 -0.04 7.13 7.29 1pycA9 TRP 100 HH2 0.02 0.06 0.13 -0.04 7.19 7.36