============================================================================= 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 -10.082 -3.250 -1.030 -99.200 -91.000 HIS 32 0.900 -11.457 3.444 -7.418 -99.200 -91.000 HIS 35 0.900 -7.420 -3.630 -8.480 -99.200 -91.000 TYR 36 0.840 -2.118 -5.631 -3.094 -99.200 -91.000 TRP 41 1.040 -6.981 -9.306 -10.085 -99.200 -91.000 TRP6 41 1.020 -8.608 -7.637 -10.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA15 ILE 60 HA -0.01 -0.05 0.20 -0.75 4.18 3.57 1pycA15 ILE 60 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 1pycA15 ILE 60 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.47 1pycA15 ILE 60 HG13 -0.01 -0.03 0.02 -0.04 1.21 1.15 1pycA15 ILE 60 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1pycA15 ILE 60 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.86 1pycA15 PRO 61 HA -0.02 -0.00 0.66 -0.51 4.44 4.57 1pycA15 PRO 61 HB2 -0.04 0.00 0.08 -0.04 2.28 2.28 1pycA15 PRO 61 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.01 1pycA15 PRO 61 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.02 1pycA15 PRO 61 HG3 -0.02 0.00 0.04 -0.04 2.03 2.02 1pycA15 PRO 61 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 1pycA15 PRO 61 HD3 -0.02 0.06 0.13 -0.04 3.65 3.77 1pycA15 LEU 62 H -0.01 0.03 0.19 -0.55 8.37 8.04 1pycA15 LEU 62 HA -0.00 -0.04 0.40 -0.75 4.35 3.95 1pycA15 LEU 62 HB2 -0.09 0.25 -0.03 -0.04 1.64 1.73 1pycA15 LEU 62 HB3 -0.02 -0.13 0.14 -0.04 1.64 1.59 1pycA15 LEU 62 HG -0.02 -0.06 -0.09 -0.04 1.64 1.43 1pycA15 LEU 62 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1pycA15 LEU 62 HD23 0.01 -0.01 0.11 -0.04 0.89 0.96 1pycA15 SER 63 H 0.05 0.36 0.26 -0.55 8.46 8.58 1pycA15 SER 63 HA 0.07 -0.04 0.33 -0.75 4.49 4.10 1pycA15 SER 63 HB2 0.02 0.24 -0.20 -0.04 3.95 3.97 1pycA15 SER 63 HB3 0.02 -0.01 -0.13 -0.04 3.93 3.78 1pycA15 CYS 64 H 0.08 0.00 0.02 -0.55 8.50 8.06 1pycA15 CYS 64 HA 0.06 0.22 0.48 -0.75 4.58 4.58 1pycA15 CYS 64 HB2 -0.06 -0.26 -0.00 -0.04 2.97 2.60 1pycA15 CYS 64 HB3 -0.18 0.13 -0.09 -0.04 2.97 2.80 1pycA15 THR 65 H -0.09 0.44 0.28 -0.55 8.28 8.37 1pycA15 THR 65 HA -0.02 0.15 0.38 -0.75 4.39 4.15 1pycA15 THR 65 HB -0.04 0.05 0.06 -0.04 4.32 4.35 1pycA15 THR 65 HG23 -0.05 0.07 0.02 -0.04 1.22 1.22 1pycA15 ILE 66 H -0.07 0.03 0.05 -0.55 8.25 7.71 1pycA15 ILE 66 HA -0.04 0.25 0.79 -0.75 4.18 4.43 1pycA15 ILE 66 HB -0.05 -0.05 -0.13 -0.04 1.89 1.63 1pycA15 ILE 66 HG12 -0.08 0.14 0.06 -0.04 1.49 1.57 1pycA15 ILE 66 HG13 -0.10 -0.15 0.10 -0.04 1.21 1.02 1pycA15 ILE 66 HG23 -0.04 0.02 0.05 -0.04 0.93 0.92 1pycA15 ILE 66 HD13 -0.10 -0.01 -0.10 -0.04 0.88 0.63 1pycA15 CYS 67 H -0.03 -0.04 -0.27 -0.55 8.50 7.61 1pycA15 CYS 67 HA -0.01 0.08 0.23 -0.75 4.58 4.12 1pycA15 CYS 67 HB2 0.01 -0.14 0.01 -0.04 2.97 2.80 1pycA15 CYS 67 HB3 0.01 0.17 -0.03 -0.04 2.97 3.07 1pycA15 ARG 68 H -0.01 0.33 -0.44 -0.55 8.46 7.79 1pycA15 ARG 68 HA 0.00 0.14 0.65 -0.75 4.34 4.38 1pycA15 ARG 68 HB2 0.01 0.06 -0.02 -0.04 1.90 1.90 1pycA15 ARG 68 HB3 -0.00 0.05 -0.03 -0.04 1.80 1.78 1pycA15 ARG 68 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 1pycA15 ARG 68 HG3 0.00 0.02 -0.11 -0.04 1.67 1.54 1pycA15 ARG 68 HD2 0.00 0.02 0.07 -0.04 3.22 3.27 1pycA15 ARG 68 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1pycA15 LYS 69 H -0.01 0.12 -0.36 -0.55 8.42 7.61 1pycA15 LYS 69 HA -0.01 0.08 0.39 -0.75 4.32 4.03 1pycA15 LYS 69 HB2 -0.02 0.08 0.16 -0.04 1.87 2.06 1pycA15 LYS 69 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 1pycA15 LYS 69 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1pycA15 LYS 69 HG3 -0.01 0.09 0.12 -0.04 1.46 1.61 1pycA15 LYS 69 HD2 -0.02 -0.04 0.11 -0.04 1.69 1.69 1pycA15 LYS 69 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1pycA15 LYS 69 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1pycA15 LYS 69 HE3 -0.02 0.12 0.08 -0.04 2.99 3.13 1pycA15 ARG 70 H -0.01 0.28 -0.05 -0.55 8.46 8.13 1pycA15 ARG 70 HA -0.01 0.12 0.52 -0.75 4.34 4.21 1pycA15 ARG 70 HB2 -0.01 -0.11 -0.08 -0.04 1.90 1.67 1pycA15 ARG 70 HB3 -0.01 0.01 -0.05 -0.04 1.80 1.72 1pycA15 ARG 70 HG2 -0.02 0.20 0.02 -0.04 1.67 1.83 1pycA15 ARG 70 HG3 -0.02 -0.08 -0.07 -0.04 1.67 1.46 1pycA15 ARG 70 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1pycA15 ARG 70 HD3 -0.01 0.04 -0.12 -0.04 3.22 3.09 1pycA15 LYS 71 H -0.01 0.10 -0.40 -0.55 8.42 7.57 1pycA15 LYS 71 HA -0.00 0.13 0.34 -0.75 4.32 4.04 1pycA15 LYS 71 HB2 -0.00 0.07 -0.22 -0.04 1.87 1.67 1pycA15 LYS 71 HB3 -0.00 0.06 0.27 -0.04 1.79 2.08 1pycA15 LYS 71 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 1pycA15 LYS 71 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.38 1pycA15 LYS 71 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1pycA15 LYS 71 HD3 -0.00 0.06 0.06 -0.04 1.68 1.75 1pycA15 LYS 71 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 1pycA15 LYS 71 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 1pycA15 VAL 72 H -0.00 0.21 0.14 -0.55 8.24 8.04 1pycA15 VAL 72 HA -0.00 0.22 0.79 -0.75 4.13 4.39 1pycA15 VAL 72 HB -0.00 -0.03 0.02 -0.04 2.12 2.08 1pycA15 VAL 72 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.81 1pycA15 VAL 72 HG23 -0.00 -0.04 -0.10 -0.04 0.95 0.76 1pycA15 LYS 73 H 0.00 0.14 0.09 -0.55 8.42 8.09 1pycA15 LYS 73 HA 0.00 0.20 0.58 -0.75 4.32 4.34 1pycA15 LYS 73 HB2 0.00 0.04 0.09 -0.04 1.87 1.95 1pycA15 LYS 73 HB3 0.00 -0.08 0.19 -0.04 1.79 1.86 1pycA15 LYS 73 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1pycA15 LYS 73 HG3 0.00 -0.06 -0.19 -0.04 1.46 1.17 1pycA15 LYS 73 HD2 0.00 0.17 0.06 -0.04 1.69 1.88 1pycA15 LYS 73 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1pycA15 LYS 73 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.85 1pycA15 LYS 73 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1pycA15 CYS 74 H 0.01 0.38 0.29 -0.55 8.50 8.63 1pycA15 CYS 74 HA 0.03 0.04 0.81 -0.75 4.58 4.71 1pycA15 CYS 74 HB2 0.03 0.00 -0.07 -0.04 2.97 2.89 1pycA15 CYS 74 HB3 0.05 0.10 0.07 -0.04 2.97 3.15 1pycA15 ASP 75 H 0.06 -0.11 -0.02 -0.55 8.40 7.78 1pycA15 ASP 75 HA -0.03 0.52 0.81 -0.75 4.63 5.17 1pycA15 ASP 75 HB2 -0.02 -0.33 0.11 -0.04 2.71 2.44 1pycA15 ASP 75 HB3 -0.06 0.08 0.01 -0.04 2.70 2.69 1pycA15 LYS 76 H -0.08 -0.13 0.18 -0.55 8.42 7.84 1pycA15 LYS 76 HA -1.15 -0.00 0.43 -0.75 4.32 2.85 1pycA15 LYS 76 HB2 -0.24 0.30 -0.35 -0.04 1.87 1.53 1pycA15 LYS 76 HB3 -0.19 -0.03 -0.26 -0.04 1.79 1.27 1pycA15 LYS 76 HG2 -0.20 0.00 -0.04 -0.04 1.46 1.18 1pycA15 LYS 76 HG3 -0.36 -0.03 0.05 -0.04 1.46 1.07 1pycA15 LYS 76 HD2 -1.16 -0.09 0.09 -0.04 1.69 0.49 1pycA15 LYS 76 HD3 -0.31 0.12 0.03 -0.04 1.68 1.48 1pycA15 LYS 76 HE2 -0.19 -0.03 -0.00 -0.04 2.99 2.73 1pycA15 LYS 76 HE3 -0.11 -0.03 -0.04 -0.04 2.99 2.76 1pycA15 LEU 77 H -0.05 -0.11 0.13 -0.55 8.37 7.79 1pycA15 LEU 77 HA -0.03 0.03 0.26 -0.75 4.35 3.85 1pycA15 LEU 77 HB2 -0.00 0.13 0.03 -0.04 1.64 1.76 1pycA15 LEU 77 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 1pycA15 LEU 77 HG 0.05 -0.22 0.06 -0.04 1.64 1.48 1pycA15 LEU 77 HD13 0.02 0.08 -0.18 -0.04 0.93 0.81 1pycA15 LEU 77 HD23 0.01 -0.03 0.06 -0.04 0.89 0.89 1pycA15 ARG 78 H -0.01 0.02 0.13 -0.55 8.46 8.04 1pycA15 ARG 78 HA 0.04 0.33 0.26 -0.75 4.34 4.21 1pycA15 ARG 78 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.87 1pycA15 ARG 78 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.83 1pycA15 ARG 78 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.61 1pycA15 ARG 78 HG3 0.00 -0.02 0.03 -0.04 1.67 1.65 1pycA15 ARG 78 HD2 0.04 -0.02 0.06 -0.04 3.22 3.25 1pycA15 ARG 78 HD3 0.02 0.22 -0.02 -0.04 3.22 3.40 1pycA15 PRO 79 HA -0.02 0.03 0.42 -0.51 4.44 4.36 1pycA15 PRO 79 HB2 -0.47 0.01 0.05 -0.04 2.28 1.83 1pycA15 PRO 79 HB3 -0.14 0.02 0.12 -0.04 2.02 1.98 1pycA15 PRO 79 HG2 -0.62 -0.11 0.19 -0.04 2.03 1.46 1pycA15 PRO 79 HG3 -0.24 0.04 0.11 -0.04 2.03 1.90 1pycA15 PRO 79 HD2 -0.11 0.19 0.58 -0.04 3.68 4.30 1pycA15 PRO 79 HD3 -0.09 0.05 -0.06 -0.04 3.65 3.51 1pycA15 HIS 80 H -0.42 0.10 0.10 -0.55 8.41 7.65 1pycA15 HIS 80 HA -0.02 0.15 0.75 -0.75 4.63 4.76 1pycA15 HIS 80 HB2 -0.03 0.03 -0.15 -0.04 3.26 3.06 1pycA15 HIS 80 HB3 -0.12 -0.03 0.07 -0.04 3.20 3.07 1pycA15 HIS 80 HD2 -0.01 0.03 0.01 -0.04 6.97 6.96 1pycA15 HIS 80 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 1pycA15 CYS 81 H 0.08 0.03 0.08 -0.55 8.50 8.14 1pycA15 CYS 81 HA 0.12 0.35 0.24 -0.75 4.58 4.53 1pycA15 CYS 81 HB2 0.11 -0.06 0.18 -0.04 2.97 3.15 1pycA15 CYS 81 HB3 0.24 0.08 0.05 -0.04 2.97 3.30 1pycA15 GLN 82 H 0.05 0.15 0.15 -0.55 8.47 8.27 1pycA15 GLN 82 HA 0.03 0.15 0.34 -0.75 4.36 4.12 1pycA15 GLN 82 HB2 0.02 -0.03 0.16 -0.04 2.15 2.26 1pycA15 GLN 82 HB3 0.01 0.07 -0.03 -0.04 2.02 2.03 1pycA15 GLN 82 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 1pycA15 GLN 82 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 1pycA15 GLN 82 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1pycA15 GLN 82 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1pycA15 GLN 83 H 0.02 0.00 -0.22 -0.55 8.47 7.73 1pycA15 GLN 83 HA 0.00 0.21 0.58 -0.75 4.36 4.40 1pycA15 GLN 83 HB2 -0.01 -0.13 0.03 -0.04 2.15 1.99 1pycA15 GLN 83 HB3 -0.01 0.07 -0.04 -0.04 2.02 2.00 1pycA15 GLN 83 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 1pycA15 GLN 83 HG3 -0.00 0.00 -0.09 -0.04 2.39 2.26 1pycA15 GLN 83 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.85 1pycA15 GLN 83 HE22 -0.00 0.06 -0.03 -0.04 7.69 7.68 1pycA15 CYS 84 H -0.01 0.08 -0.09 -0.55 8.50 7.93 1pycA15 CYS 84 HA -0.03 0.01 0.32 -0.75 4.58 4.13 1pycA15 CYS 84 HB2 -0.12 -0.16 -0.41 -0.04 2.97 2.24 1pycA15 CYS 84 HB3 -0.10 0.11 -0.11 -0.04 2.97 2.82 1pycA15 THR 85 H 0.04 0.49 -0.36 -0.55 8.28 7.91 1pycA15 THR 85 HA 0.13 0.06 0.72 -0.75 4.39 4.55 1pycA15 THR 85 HB 0.05 0.05 -0.08 -0.04 4.32 4.30 1pycA15 THR 85 HG23 0.09 0.00 -0.03 -0.04 1.22 1.24 1pycA15 LYS 86 H 0.02 0.16 -0.33 -0.55 8.42 7.72 1pycA15 LYS 86 HA 0.02 0.09 0.33 -0.75 4.32 4.00 1pycA15 LYS 86 HB2 0.01 0.14 0.19 -0.04 1.87 2.17 1pycA15 LYS 86 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1pycA15 LYS 86 HG2 0.01 -0.03 0.01 -0.04 1.46 1.42 1pycA15 LYS 86 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 1pycA15 LYS 86 HD2 0.01 0.07 0.10 -0.04 1.69 1.82 1pycA15 LYS 86 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1pycA15 LYS 86 HE2 0.01 -0.00 0.05 -0.04 2.99 3.01 1pycA15 LYS 86 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1pycA15 THR 87 H 0.00 0.14 0.03 -0.55 8.28 7.90 1pycA15 THR 87 HA 0.01 0.25 0.84 -0.75 4.39 4.73 1pycA15 THR 87 HB 0.00 0.03 0.01 -0.04 4.32 4.32 1pycA15 THR 87 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1pycA15 GLY 88 H 0.01 0.00 -0.35 -0.55 8.43 7.54 1pycA15 GLY 88 HA2 0.00 0.14 0.28 -0.51 4.01 3.91 1pycA15 GLY 88 HA3 0.01 0.19 0.53 -0.51 4.01 4.23 1pycA15 VAL 89 H -0.01 0.11 0.09 -0.55 8.24 7.88 1pycA15 VAL 89 HA 0.18 0.23 0.93 -0.75 4.13 4.72 1pycA15 VAL 89 HB -0.22 -0.06 0.13 -0.04 2.12 1.93 1pycA15 VAL 89 HG13 0.02 0.03 -0.20 -0.04 0.97 0.77 1pycA15 VAL 89 HG23 -0.07 -0.02 -0.05 -0.04 0.95 0.77 1pycA15 ALA 90 H -0.05 0.31 -0.29 -0.55 8.40 7.83 1pycA15 ALA 90 HA -0.33 0.09 0.29 -0.75 4.34 3.64 1pycA15 ALA 90 HB3 -0.75 0.03 0.02 -0.04 1.41 0.68 1pycA15 HIS 91 H 0.27 0.08 -0.23 -0.55 8.41 7.97 1pycA15 HIS 91 HA 0.04 0.11 0.41 -0.75 4.63 4.44 1pycA15 HIS 91 HB2 0.02 0.05 -0.05 -0.04 3.26 3.25 1pycA15 HIS 91 HB3 -0.01 0.03 0.06 -0.04 3.20 3.24 1pycA15 HIS 91 HD2 -0.00 0.02 -0.05 -0.04 6.97 6.89 1pycA15 HIS 91 HE1 -0.05 0.07 0.14 -0.04 7.75 7.87 1pycA15 LEU 92 H -0.78 0.03 -0.32 -0.55 8.37 6.76 1pycA15 LEU 92 HA -0.18 0.21 0.67 -0.75 4.35 4.29 1pycA15 LEU 92 HB2 -0.31 0.01 -0.00 -0.04 1.64 1.30 1pycA15 LEU 92 HB3 -0.21 0.00 0.14 -0.04 1.64 1.53 1pycA15 LEU 92 HG -1.29 -0.06 0.01 -0.04 1.64 0.27 1pycA15 LEU 92 HD13 -0.15 0.01 -0.01 -0.04 0.93 0.74 1pycA15 LEU 92 HD23 -0.25 0.00 -0.15 -0.04 0.89 0.45 1pycA15 CYS 93 H -0.31 0.19 -0.92 -0.55 8.50 6.91 1pycA15 CYS 93 HA -0.18 0.01 0.99 -0.75 4.58 4.65 1pycA15 CYS 93 HB2 -0.17 0.04 -0.19 -0.04 2.97 2.61 1pycA15 CYS 93 HB3 -0.23 0.01 0.15 -0.04 2.97 2.86 1pycA15 HIS 94 H -0.15 0.18 0.19 -0.55 8.41 8.08 1pycA15 HIS 94 HA -0.60 0.17 0.90 -0.75 4.63 4.34 1pycA15 HIS 94 HB2 -0.43 -0.02 0.05 -0.04 3.26 2.82 1pycA15 HIS 94 HB3 -0.69 0.12 0.09 -0.04 3.20 2.68 1pycA15 HIS 94 HD2 -0.96 -0.04 0.03 -0.04 6.97 5.95 1pycA15 HIS 94 HE1 -0.10 0.02 0.10 -0.04 7.75 7.73 1pycA15 TYR 95 H -0.64 0.17 0.16 -0.55 8.29 7.43 1pycA15 TYR 95 HA -0.06 0.08 0.70 -0.75 4.56 4.53 1pycA15 TYR 95 HB2 -0.05 0.02 -0.11 -0.04 3.06 2.87 1pycA15 TYR 95 HB3 -0.04 0.07 0.04 -0.04 2.98 3.01 1pycA15 TYR 95 HD2 -0.04 -0.01 -0.17 -0.04 7.15 6.89 1pycA15 TYR 95 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 1pycA15 MET 96 H 0.10 0.21 0.14 -0.55 8.47 8.38 1pycA15 MET 96 HA 0.00 0.10 0.57 -0.75 4.52 4.44 1pycA15 MET 96 HB2 0.04 -0.02 0.24 -0.04 2.15 2.36 1pycA15 MET 96 HB3 0.03 0.06 0.04 -0.04 2.03 2.12 1pycA15 MET 96 HG2 0.00 0.03 0.00 -0.04 2.63 2.62 1pycA15 MET 96 HG3 0.02 -0.03 0.04 -0.04 2.56 2.55 1pycA15 MET 96 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1pycA15 GLU 97 H 0.02 0.27 0.26 -0.55 8.60 8.60 1pycA15 GLU 97 HA 0.10 0.17 0.83 -0.75 4.29 4.64 1pycA15 GLU 97 HB2 0.25 0.02 0.06 -0.04 2.09 2.37 1pycA15 GLU 97 HB3 0.26 -0.21 0.11 -0.04 1.99 2.11 1pycA15 GLU 97 HG2 0.01 0.10 -0.21 -0.04 2.34 2.20 1pycA15 GLU 97 HG3 0.18 0.01 -0.02 -0.04 2.34 2.47 1pycA15 GLN 98 H 0.11 0.10 0.19 -0.55 8.47 8.32 1pycA15 GLN 98 HA 0.08 0.25 0.69 -0.75 4.36 4.63 1pycA15 GLN 98 HB2 0.06 -0.04 0.05 -0.04 2.15 2.18 1pycA15 GLN 98 HB3 0.05 0.04 0.06 -0.04 2.02 2.12 1pycA15 GLN 98 HG2 0.04 0.06 -0.05 -0.04 2.40 2.41 1pycA15 GLN 98 HG3 0.05 -0.02 -0.02 -0.04 2.39 2.36 1pycA15 GLN 98 HE21 0.03 0.02 -0.01 -0.04 6.97 6.96 1pycA15 GLN 98 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 1pycA15 THR 99 H 0.16 -0.07 0.04 -0.55 8.28 7.86 1pycA15 THR 99 HA 0.05 0.18 0.60 -0.75 4.39 4.47 1pycA15 THR 99 HB 0.06 0.00 0.07 -0.04 4.32 4.42 1pycA15 THR 99 HG23 0.20 -0.01 -0.00 -0.04 1.22 1.36 1pycA15 TRP 100 H 0.41 -0.06 -0.30 -0.55 7.97 7.48 1pycA15 TRP 100 HA -0.02 0.17 0.44 -0.75 4.62 4.46 1pycA15 TRP 100 HB2 -0.01 -0.01 0.02 -0.04 3.23 3.18 1pycA15 TRP 100 HB3 -0.06 0.06 0.03 -0.04 3.23 3.22 1pycA15 TRP 100 HD1 0.04 -0.12 -0.03 -0.04 7.22 7.06 1pycA15 TRP 100 HE1 0.07 0.00 -0.02 -0.04 10.20 10.22 1pycA15 TRP 100 HE3 -0.17 0.02 0.01 -0.04 7.59 7.41 1pycA15 TRP 100 HZ2 0.10 -0.01 -0.01 -0.04 7.44 7.48 1pycA15 TRP 100 HZ3 -0.27 0.02 0.00 -0.04 7.13 6.84 1pycA15 TRP 100 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.13