============================================================================= 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 -10.073 -2.348 0.652 -99.200 -91.000 HIS 32 0.900 -11.685 3.064 -7.412 -99.200 -91.000 HIS 35 0.900 -6.779 -4.290 -9.338 -99.200 -91.000 TYR 36 0.840 -1.671 -5.876 -3.049 -99.200 -91.000 TRP 41 1.040 5.182 -10.249 -16.143 -99.200 -91.000 TRP6 41 1.020 2.999 -11.097 -16.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA6 ILE 60 HA 0.00 -0.10 0.15 -0.75 4.18 3.48 1pycA6 ILE 60 HB 0.01 -0.02 0.05 -0.04 1.89 1.88 1pycA6 ILE 60 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 1pycA6 ILE 60 HG13 0.00 -0.02 -0.01 -0.04 1.21 1.14 1pycA6 ILE 60 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 1pycA6 ILE 60 HD13 0.01 -0.01 0.04 -0.04 0.88 0.87 1pycA6 PRO 61 HA -0.01 0.04 0.71 -0.51 4.44 4.67 1pycA6 PRO 61 HB2 -0.01 0.06 -0.07 -0.04 2.28 2.22 1pycA6 PRO 61 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1pycA6 PRO 61 HG2 -0.01 0.01 0.04 -0.04 2.03 2.04 1pycA6 PRO 61 HG3 -0.01 -0.00 0.02 -0.04 2.03 2.00 1pycA6 PRO 61 HD2 -0.00 0.10 0.17 -0.04 3.68 3.91 1pycA6 PRO 61 HD3 -0.00 0.09 0.11 -0.04 3.65 3.81 1pycA6 LEU 62 H -0.03 0.07 0.14 -0.55 8.37 8.00 1pycA6 LEU 62 HA -0.01 0.14 0.59 -0.75 4.35 4.32 1pycA6 LEU 62 HB2 -0.05 -0.01 0.06 -0.04 1.64 1.60 1pycA6 LEU 62 HB3 0.01 -0.05 -0.11 -0.04 1.64 1.46 1pycA6 LEU 62 HG -0.03 0.03 -0.01 -0.04 1.64 1.59 1pycA6 LEU 62 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.80 1pycA6 LEU 62 HD23 -0.03 -0.00 -0.20 -0.04 0.89 0.62 1pycA6 SER 63 H 0.05 0.48 0.28 -0.55 8.46 8.73 1pycA6 SER 63 HA 0.13 -0.04 0.53 -0.75 4.49 4.35 1pycA6 SER 63 HB2 0.04 -0.19 0.09 -0.04 3.95 3.86 1pycA6 SER 63 HB3 0.03 0.16 -0.18 -0.04 3.93 3.90 1pycA6 CYS 64 H 0.10 0.03 0.19 -0.55 8.50 8.27 1pycA6 CYS 64 HA -0.03 0.30 0.93 -0.75 4.58 5.03 1pycA6 CYS 64 HB2 -0.01 -0.15 0.17 -0.04 2.97 2.95 1pycA6 CYS 64 HB3 -0.09 -0.02 0.27 -0.04 2.97 3.10 1pycA6 THR 65 H -0.05 0.38 0.36 -0.55 8.28 8.43 1pycA6 THR 65 HA -0.02 0.20 0.51 -0.75 4.39 4.32 1pycA6 THR 65 HB -0.03 0.08 0.12 -0.04 4.32 4.45 1pycA6 THR 65 HG23 -0.02 0.03 0.22 -0.04 1.22 1.41 1pycA6 ILE 66 H -0.04 0.07 0.05 -0.55 8.25 7.78 1pycA6 ILE 66 HA -0.02 0.24 0.64 -0.75 4.18 4.28 1pycA6 ILE 66 HB -0.03 -0.03 -0.12 -0.04 1.89 1.67 1pycA6 ILE 66 HG12 -0.06 0.05 0.02 -0.04 1.49 1.46 1pycA6 ILE 66 HG13 -0.05 0.04 0.08 -0.04 1.21 1.24 1pycA6 ILE 66 HG23 -0.03 0.03 0.03 -0.04 0.93 0.92 1pycA6 ILE 66 HD13 -0.07 -0.03 -0.04 -0.04 0.88 0.70 1pycA6 CYS 67 H -0.01 -0.04 -0.21 -0.55 8.50 7.68 1pycA6 CYS 67 HA 0.00 0.09 0.38 -0.75 4.58 4.30 1pycA6 CYS 67 HB2 0.03 -0.10 0.11 -0.04 2.97 2.97 1pycA6 CYS 67 HB3 0.02 0.17 -0.02 -0.04 2.97 3.11 1pycA6 ARG 68 H -0.00 0.29 -0.45 -0.55 8.46 7.74 1pycA6 ARG 68 HA 0.00 0.10 0.57 -0.75 4.34 4.27 1pycA6 ARG 68 HB2 0.00 0.09 0.05 -0.04 1.90 2.00 1pycA6 ARG 68 HB3 -0.01 0.09 0.01 -0.04 1.80 1.85 1pycA6 ARG 68 HG2 -0.00 0.00 -0.03 -0.04 1.67 1.60 1pycA6 ARG 68 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.59 1pycA6 ARG 68 HD2 0.00 -0.02 0.06 -0.04 3.22 3.22 1pycA6 ARG 68 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1pycA6 LYS 69 H -0.01 0.11 -0.34 -0.55 8.42 7.63 1pycA6 LYS 69 HA -0.00 0.11 0.42 -0.75 4.32 4.09 1pycA6 LYS 69 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 1pycA6 LYS 69 HB3 -0.01 -0.01 -0.00 -0.04 1.79 1.73 1pycA6 LYS 69 HG2 -0.01 0.19 0.14 -0.04 1.46 1.74 1pycA6 LYS 69 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.39 1pycA6 LYS 69 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1pycA6 LYS 69 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 1pycA6 LYS 69 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1pycA6 LYS 69 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1pycA6 ARG 70 H -0.00 0.29 -0.07 -0.55 8.46 8.12 1pycA6 ARG 70 HA -0.00 0.11 0.58 -0.75 4.34 4.28 1pycA6 ARG 70 HB2 0.00 -0.04 -0.19 -0.04 1.90 1.62 1pycA6 ARG 70 HB3 -0.00 0.01 -0.03 -0.04 1.80 1.74 1pycA6 ARG 70 HG2 -0.00 0.16 0.03 -0.04 1.67 1.82 1pycA6 ARG 70 HG3 -0.00 -0.08 -0.07 -0.04 1.67 1.48 1pycA6 ARG 70 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.15 1pycA6 ARG 70 HD3 -0.01 -0.00 -0.11 -0.04 3.22 3.06 1pycA6 LYS 71 H 0.00 0.09 -0.42 -0.55 8.42 7.54 1pycA6 LYS 71 HA 0.00 0.09 0.39 -0.75 4.32 4.04 1pycA6 LYS 71 HB2 0.00 0.10 -0.13 -0.04 1.87 1.80 1pycA6 LYS 71 HB3 0.00 0.05 0.29 -0.04 1.79 2.09 1pycA6 LYS 71 HG2 0.00 -0.01 -0.06 -0.04 1.46 1.35 1pycA6 LYS 71 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1pycA6 LYS 71 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1pycA6 LYS 71 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1pycA6 LYS 71 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1pycA6 LYS 71 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1pycA6 VAL 72 H 0.01 0.49 0.25 -0.55 8.24 8.44 1pycA6 VAL 72 HA 0.01 0.18 0.69 -0.75 4.13 4.26 1pycA6 VAL 72 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 1pycA6 VAL 72 HG13 0.00 0.03 -0.18 -0.04 0.97 0.78 1pycA6 VAL 72 HG23 0.01 -0.05 -0.10 -0.04 0.95 0.77 1pycA6 LYS 73 H 0.01 0.16 0.11 -0.55 8.42 8.14 1pycA6 LYS 73 HA 0.01 0.12 0.73 -0.75 4.32 4.42 1pycA6 LYS 73 HB2 0.01 -0.06 0.16 -0.04 1.87 1.93 1pycA6 LYS 73 HB3 0.00 0.14 -0.00 -0.04 1.79 1.90 1pycA6 LYS 73 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.37 1pycA6 LYS 73 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 1pycA6 LYS 73 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1pycA6 LYS 73 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1pycA6 LYS 73 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1pycA6 LYS 73 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1pycA6 CYS 74 H 0.02 0.24 0.23 -0.55 8.50 8.44 1pycA6 CYS 74 HA 0.05 -0.02 0.64 -0.75 4.58 4.50 1pycA6 CYS 74 HB2 0.06 0.00 0.18 -0.04 2.97 3.18 1pycA6 CYS 74 HB3 0.04 0.28 0.14 -0.04 2.97 3.39 1pycA6 ASP 75 H 0.07 -0.18 0.22 -0.55 8.40 7.96 1pycA6 ASP 75 HA -0.01 0.34 0.71 -0.75 4.63 4.91 1pycA6 ASP 75 HB2 0.03 -0.25 0.12 -0.04 2.71 2.57 1pycA6 ASP 75 HB3 -0.00 0.13 -0.00 -0.04 2.70 2.78 1pycA6 LYS 76 H -0.01 -0.20 0.18 -0.55 8.42 7.83 1pycA6 LYS 76 HA -0.64 0.01 0.25 -0.75 4.32 3.19 1pycA6 LYS 76 HB2 -0.23 0.20 0.10 -0.04 1.87 1.90 1pycA6 LYS 76 HB3 -0.52 0.02 0.11 -0.04 1.79 1.36 1pycA6 LYS 76 HG2 -0.77 -0.11 -0.11 -0.04 1.46 0.42 1pycA6 LYS 76 HG3 -0.19 -0.02 -0.43 -0.04 1.46 0.77 1pycA6 LYS 76 HD2 -0.35 -0.00 -0.09 -0.04 1.69 1.21 1pycA6 LYS 76 HD3 -0.16 -0.00 -0.31 -0.04 1.68 1.16 1pycA6 LYS 76 HE2 -0.14 0.03 -0.05 -0.04 2.99 2.79 1pycA6 LYS 76 HE3 -0.10 -0.06 -0.02 -0.04 2.99 2.77 1pycA6 LEU 77 H -0.01 -0.15 -0.11 -0.55 8.37 7.56 1pycA6 LEU 77 HA -0.05 0.21 0.83 -0.75 4.35 4.59 1pycA6 LEU 77 HB2 -0.02 0.11 0.03 -0.04 1.64 1.72 1pycA6 LEU 77 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.60 1pycA6 LEU 77 HG 0.03 -0.33 0.09 -0.04 1.64 1.39 1pycA6 LEU 77 HD13 0.01 0.07 -0.17 -0.04 0.93 0.80 1pycA6 LEU 77 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1pycA6 ARG 78 H -0.03 0.10 0.07 -0.55 8.46 8.05 1pycA6 ARG 78 HA 0.01 0.25 0.27 -0.75 4.34 4.11 1pycA6 ARG 78 HB2 -0.04 -0.02 0.04 -0.04 1.90 1.84 1pycA6 ARG 78 HB3 -0.03 0.01 0.04 -0.04 1.80 1.78 1pycA6 ARG 78 HG2 -0.03 0.00 -0.01 -0.04 1.67 1.59 1pycA6 ARG 78 HG3 -0.02 0.00 0.01 -0.04 1.67 1.63 1pycA6 ARG 78 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 1pycA6 ARG 78 HD3 0.05 0.05 -0.14 -0.04 3.22 3.13 1pycA6 PRO 79 HA -0.03 0.03 0.38 -0.51 4.44 4.31 1pycA6 PRO 79 HB2 -0.16 0.02 0.10 -0.04 2.28 2.20 1pycA6 PRO 79 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1pycA6 PRO 79 HG2 -0.17 0.04 0.10 -0.04 2.03 1.95 1pycA6 PRO 79 HG3 -0.10 0.02 0.04 -0.04 2.03 1.96 1pycA6 PRO 79 HD2 -0.62 0.03 0.42 -0.04 3.68 3.47 1pycA6 PRO 79 HD3 -0.18 0.16 -0.06 -0.04 3.65 3.52 1pycA6 HIS 80 H -0.89 0.16 0.08 -0.55 8.41 7.21 1pycA6 HIS 80 HA -0.02 0.11 0.79 -0.75 4.63 4.75 1pycA6 HIS 80 HB2 -0.02 -0.09 -0.03 -0.04 3.26 3.08 1pycA6 HIS 80 HB3 -0.06 0.21 0.14 -0.04 3.20 3.44 1pycA6 HIS 80 HD2 -0.02 0.06 0.00 -0.04 6.97 6.97 1pycA6 HIS 80 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.73 1pycA6 CYS 81 H 0.13 0.01 0.16 -0.55 8.50 8.24 1pycA6 CYS 81 HA 0.10 0.33 0.48 -0.75 4.58 4.74 1pycA6 CYS 81 HB2 0.11 -0.06 0.25 -0.04 2.97 3.23 1pycA6 CYS 81 HB3 0.30 0.07 0.20 -0.04 2.97 3.50 1pycA6 GLN 82 H 0.06 0.18 0.15 -0.55 8.47 8.31 1pycA6 GLN 82 HA 0.07 0.13 0.26 -0.75 4.36 4.07 1pycA6 GLN 82 HB2 0.03 -0.01 0.10 -0.04 2.15 2.23 1pycA6 GLN 82 HB3 0.03 0.07 0.02 -0.04 2.02 2.09 1pycA6 GLN 82 HG2 0.04 0.03 0.03 -0.04 2.40 2.46 1pycA6 GLN 82 HG3 0.03 0.02 0.01 -0.04 2.39 2.42 1pycA6 GLN 82 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1pycA6 GLN 82 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 1pycA6 GLN 83 H 0.05 -0.03 -0.32 -0.55 8.47 7.62 1pycA6 GLN 83 HA 0.02 0.23 0.65 -0.75 4.36 4.51 1pycA6 GLN 83 HB2 0.03 0.13 0.05 -0.04 2.15 2.31 1pycA6 GLN 83 HB3 0.03 -0.18 0.06 -0.04 2.02 1.89 1pycA6 GLN 83 HG2 0.01 0.00 -0.11 -0.04 2.40 2.27 1pycA6 GLN 83 HG3 0.01 -0.03 -0.26 -0.04 2.39 2.06 1pycA6 GLN 83 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 1pycA6 GLN 83 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 1pycA6 CYS 84 H 0.03 0.07 -0.07 -0.55 8.50 7.98 1pycA6 CYS 84 HA -0.01 0.01 0.27 -0.75 4.58 4.10 1pycA6 CYS 84 HB2 0.02 0.10 0.01 -0.04 2.97 3.06 1pycA6 CYS 84 HB3 -0.03 0.09 -0.32 -0.04 2.97 2.67 1pycA6 THR 85 H 0.05 0.31 -0.42 -0.55 8.28 7.66 1pycA6 THR 85 HA -0.12 0.04 0.56 -0.75 4.39 4.12 1pycA6 THR 85 HB 0.05 0.07 -0.05 -0.04 4.32 4.35 1pycA6 THR 85 HG23 0.04 0.01 -0.06 -0.04 1.22 1.16 1pycA6 LYS 86 H 0.01 0.29 -0.25 -0.55 8.42 7.91 1pycA6 LYS 86 HA -0.00 0.10 0.39 -0.75 4.32 4.05 1pycA6 LYS 86 HB2 0.01 0.12 0.13 -0.04 1.87 2.09 1pycA6 LYS 86 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 1pycA6 LYS 86 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 1pycA6 LYS 86 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 1pycA6 LYS 86 HD2 0.01 0.04 0.06 -0.04 1.69 1.76 1pycA6 LYS 86 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1pycA6 LYS 86 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1pycA6 LYS 86 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1pycA6 THR 87 H -0.00 0.10 -0.19 -0.55 8.28 7.64 1pycA6 THR 87 HA -0.00 0.15 0.52 -0.75 4.39 4.30 1pycA6 THR 87 HB -0.01 -0.27 0.05 -0.04 4.32 4.05 1pycA6 THR 87 HG23 -0.00 0.01 -0.21 -0.04 1.22 0.98 1pycA6 GLY 88 H -0.01 0.21 -0.07 -0.55 8.43 8.01 1pycA6 GLY 88 HA2 -0.03 0.04 0.30 -0.51 4.01 3.82 1pycA6 GLY 88 HA3 0.00 0.27 0.85 -0.51 4.01 4.62 1pycA6 VAL 89 H 0.01 0.13 0.09 -0.55 8.24 7.92 1pycA6 VAL 89 HA 0.04 0.23 0.76 -0.75 4.13 4.41 1pycA6 VAL 89 HB -0.01 0.09 -0.14 -0.04 2.12 2.02 1pycA6 VAL 89 HG13 -0.05 -0.03 -0.02 -0.04 0.97 0.84 1pycA6 VAL 89 HG23 -0.08 0.04 -0.01 -0.04 0.95 0.86 1pycA6 ALA 90 H 0.08 0.24 -0.19 -0.55 8.40 7.98 1pycA6 ALA 90 HA -0.07 -0.01 0.36 -0.75 4.34 3.86 1pycA6 ALA 90 HB3 -0.39 0.05 0.02 -0.04 1.41 1.05 1pycA6 HIS 91 H 0.34 0.08 -0.17 -0.55 8.41 8.11 1pycA6 HIS 91 HA -0.07 0.15 0.53 -0.75 4.63 4.49 1pycA6 HIS 91 HB2 -0.01 0.06 -0.06 -0.04 3.26 3.21 1pycA6 HIS 91 HB3 -0.04 0.03 0.06 -0.04 3.20 3.22 1pycA6 HIS 91 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 1pycA6 HIS 91 HE1 -0.03 0.32 0.21 -0.04 7.75 8.20 1pycA6 LEU 92 H -0.20 -0.02 -0.65 -0.55 8.37 6.96 1pycA6 LEU 92 HA -0.11 0.20 0.55 -0.75 4.35 4.24 1pycA6 LEU 92 HB2 -0.18 0.07 0.07 -0.04 1.64 1.55 1pycA6 LEU 92 HB3 -0.14 -0.04 0.13 -0.04 1.64 1.55 1pycA6 LEU 92 HG -0.46 -0.06 0.07 -0.04 1.64 1.15 1pycA6 LEU 92 HD13 -0.16 0.02 0.01 -0.04 0.93 0.75 1pycA6 LEU 92 HD23 -0.81 -0.01 -0.14 -0.04 0.89 -0.12 1pycA6 CYS 93 H -0.21 0.17 -0.80 -0.55 8.50 7.11 1pycA6 CYS 93 HA -0.23 -0.12 0.54 -0.75 4.58 4.02 1pycA6 CYS 93 HB2 -0.09 -0.06 0.19 -0.04 2.97 2.96 1pycA6 CYS 93 HB3 -0.15 0.25 0.25 -0.04 2.97 3.29 1pycA6 HIS 94 H -0.23 0.19 0.36 -0.55 8.41 8.18 1pycA6 HIS 94 HA -0.34 0.15 0.59 -0.75 4.63 4.28 1pycA6 HIS 94 HB2 -0.13 -0.06 0.00 -0.04 3.26 3.03 1pycA6 HIS 94 HB3 -0.12 0.07 -0.02 -0.04 3.20 3.09 1pycA6 HIS 94 HD2 -0.05 -0.03 0.03 -0.04 6.97 6.88 1pycA6 HIS 94 HE1 -0.04 0.06 -0.03 -0.04 7.75 7.69 1pycA6 TYR 95 H -0.28 0.24 0.11 -0.55 8.29 7.82 1pycA6 TYR 95 HA -0.01 0.04 0.76 -0.75 4.56 4.59 1pycA6 TYR 95 HB2 -0.02 0.05 0.04 -0.04 3.06 3.08 1pycA6 TYR 95 HB3 -0.03 0.04 -0.09 -0.04 2.98 2.86 1pycA6 TYR 95 HD2 -0.01 -0.01 -0.10 -0.04 7.15 6.99 1pycA6 TYR 95 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1pycA6 MET 96 H 0.03 0.56 0.40 -0.55 8.47 8.91 1pycA6 MET 96 HA -0.11 0.12 0.88 -0.75 4.52 4.66 1pycA6 MET 96 HB2 -0.06 -0.04 -0.01 -0.04 2.15 2.01 1pycA6 MET 96 HB3 -0.12 0.13 0.00 -0.04 2.03 2.00 1pycA6 MET 96 HG2 -0.09 0.06 -0.14 -0.04 2.63 2.42 1pycA6 MET 96 HG3 -0.04 -0.05 -0.30 -0.04 2.56 2.13 1pycA6 MET 96 HE3 -0.10 -0.00 -0.03 -0.04 2.10 1.92 1pycA6 GLU 97 H -0.29 0.13 0.17 -0.55 8.60 8.06 1pycA6 GLU 97 HA -0.12 0.17 0.68 -0.75 4.29 4.27 1pycA6 GLU 97 HB2 -0.32 0.08 0.11 -0.04 2.09 1.93 1pycA6 GLU 97 HB3 -0.62 -0.11 0.11 -0.04 1.99 1.32 1pycA6 GLU 97 HG2 -0.17 0.07 0.04 -0.04 2.34 2.24 1pycA6 GLU 97 HG3 -0.13 -0.32 0.05 -0.04 2.34 1.90 1pycA6 GLN 98 H -0.06 0.21 0.16 -0.55 8.47 8.23 1pycA6 GLN 98 HA -0.04 0.15 0.34 -0.75 4.36 4.06 1pycA6 GLN 98 HB2 -0.00 0.04 0.05 -0.04 2.15 2.20 1pycA6 GLN 98 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 1pycA6 GLN 98 HG2 -0.02 -0.08 0.08 -0.04 2.40 2.34 1pycA6 GLN 98 HG3 0.01 -0.00 -0.14 -0.04 2.39 2.21 1pycA6 GLN 98 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.84 1pycA6 GLN 98 HE22 0.01 0.05 -0.01 -0.04 7.69 7.69 1pycA6 THR 99 H -0.04 -0.05 -0.15 -0.55 8.28 7.49 1pycA6 THR 99 HA 0.07 0.20 0.58 -0.75 4.39 4.48 1pycA6 THR 99 HB 0.19 0.04 -0.02 -0.04 4.32 4.49 1pycA6 THR 99 HG23 0.06 0.01 -0.02 -0.04 1.22 1.24 1pycA6 TRP 100 H -0.17 -0.06 -0.24 -0.55 7.97 6.96 1pycA6 TRP 100 HA 0.00 0.24 0.34 -0.75 4.62 4.44 1pycA6 TRP 100 HB2 -0.00 0.02 0.04 -0.04 3.23 3.25 1pycA6 TRP 100 HB3 0.00 0.09 -0.17 -0.04 3.23 3.12 1pycA6 TRP 100 HD1 0.00 -0.02 -0.12 -0.04 7.22 7.04 1pycA6 TRP 100 HE1 0.01 0.01 -0.01 -0.04 10.20 10.16 1pycA6 TRP 100 HE3 -0.00 0.03 0.02 -0.04 7.59 7.59 1pycA6 TRP 100 HZ2 0.01 0.00 0.01 -0.04 7.44 7.41 1pycA6 TRP 100 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 1pycA6 TRP 100 HH2 0.00 0.01 0.01 -0.04 7.19 7.17