============================================================================= 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 -9.092 -3.807 -2.685 -99.200 -91.000 HIS 32 0.900 -11.353 3.308 -7.813 -99.200 -91.000 HIS 35 0.900 -7.059 -4.711 -8.657 -99.200 -91.000 TYR 36 0.840 -1.652 -5.584 -2.827 -99.200 -91.000 TRP 41 1.040 3.725 -16.342 -14.124 -99.200 -91.000 TRP6 41 1.020 2.924 -15.685 -16.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pycA4 ILE 60 HA -0.00 -0.06 0.17 -0.75 4.18 3.54 1pycA4 ILE 60 HB -0.00 0.11 0.03 -0.04 1.89 1.98 1pycA4 ILE 60 HG12 -0.01 -0.05 0.00 -0.04 1.49 1.38 1pycA4 ILE 60 HG13 -0.01 0.00 -0.21 -0.04 1.21 0.95 1pycA4 ILE 60 HG23 -0.01 -0.02 0.03 -0.04 0.93 0.89 1pycA4 ILE 60 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1pycA4 PRO 61 HA -0.01 0.08 0.68 -0.51 4.44 4.69 1pycA4 PRO 61 HB2 -0.00 0.09 -0.01 -0.04 2.28 2.32 1pycA4 PRO 61 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 1pycA4 PRO 61 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1pycA4 PRO 61 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 1pycA4 PRO 61 HD2 -0.00 0.08 0.19 -0.04 3.68 3.91 1pycA4 PRO 61 HD3 -0.00 0.12 0.09 -0.04 3.65 3.81 1pycA4 LEU 62 H -0.01 0.07 0.13 -0.55 8.37 8.01 1pycA4 LEU 62 HA 0.03 0.17 0.53 -0.75 4.35 4.32 1pycA4 LEU 62 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.55 1pycA4 LEU 62 HB3 0.08 -0.10 0.06 -0.04 1.64 1.63 1pycA4 LEU 62 HG -0.00 0.01 0.01 -0.04 1.64 1.61 1pycA4 LEU 62 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1pycA4 LEU 62 HD23 0.01 0.01 -0.18 -0.04 0.89 0.70 1pycA4 SER 63 H 0.10 0.34 0.28 -0.55 8.46 8.63 1pycA4 SER 63 HA 0.15 -0.04 0.69 -0.75 4.49 4.54 1pycA4 SER 63 HB2 0.04 0.19 -0.26 -0.04 3.95 3.88 1pycA4 SER 63 HB3 0.04 0.06 -0.06 -0.04 3.93 3.93 1pycA4 CYS 64 H 0.09 0.01 0.20 -0.55 8.50 8.24 1pycA4 CYS 64 HA -0.03 0.36 0.85 -0.75 4.58 5.00 1pycA4 CYS 64 HB2 -0.24 0.06 0.20 -0.04 2.97 2.94 1pycA4 CYS 64 HB3 -0.34 -0.01 0.03 -0.04 2.97 2.61 1pycA4 THR 65 H -0.07 0.33 0.33 -0.55 8.28 8.33 1pycA4 THR 65 HA -0.01 0.15 0.24 -0.75 4.39 4.01 1pycA4 THR 65 HB -0.01 0.04 0.14 -0.04 4.32 4.45 1pycA4 THR 65 HG23 0.01 0.08 0.08 -0.04 1.22 1.35 1pycA4 ILE 66 H -0.06 -0.05 -0.11 -0.55 8.25 7.48 1pycA4 ILE 66 HA -0.03 0.27 0.90 -0.75 4.18 4.56 1pycA4 ILE 66 HB -0.05 -0.06 -0.05 -0.04 1.89 1.68 1pycA4 ILE 66 HG12 -0.08 0.10 0.01 -0.04 1.49 1.47 1pycA4 ILE 66 HG13 -0.10 -0.07 0.12 -0.04 1.21 1.11 1pycA4 ILE 66 HG23 -0.04 0.02 0.04 -0.04 0.93 0.91 1pycA4 ILE 66 HD13 -0.12 0.00 -0.04 -0.04 0.88 0.68 1pycA4 CYS 67 H -0.03 -0.03 -0.12 -0.55 8.50 7.77 1pycA4 CYS 67 HA -0.01 0.09 0.30 -0.75 4.58 4.21 1pycA4 CYS 67 HB2 0.02 -0.09 0.11 -0.04 2.97 2.96 1pycA4 CYS 67 HB3 0.01 0.20 -0.01 -0.04 2.97 3.14 1pycA4 ARG 68 H -0.00 0.32 -0.28 -0.55 8.46 7.95 1pycA4 ARG 68 HA 0.00 0.15 0.68 -0.75 4.34 4.42 1pycA4 ARG 68 HB2 0.01 0.04 -0.00 -0.04 1.90 1.90 1pycA4 ARG 68 HB3 -0.00 0.04 -0.10 -0.04 1.80 1.70 1pycA4 ARG 68 HG2 -0.00 0.03 0.05 -0.04 1.67 1.71 1pycA4 ARG 68 HG3 0.00 0.01 0.03 -0.04 1.67 1.68 1pycA4 ARG 68 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1pycA4 ARG 68 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.14 1pycA4 LYS 69 H -0.01 0.15 -0.44 -0.55 8.42 7.56 1pycA4 LYS 69 HA -0.01 0.13 0.54 -0.75 4.32 4.23 1pycA4 LYS 69 HB2 -0.02 0.07 0.14 -0.04 1.87 2.03 1pycA4 LYS 69 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.75 1pycA4 LYS 69 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.42 1pycA4 LYS 69 HG3 -0.01 0.06 0.08 -0.04 1.46 1.55 1pycA4 LYS 69 HD2 -0.02 0.02 0.10 -0.04 1.69 1.76 1pycA4 LYS 69 HD3 -0.02 -0.07 0.14 -0.04 1.68 1.69 1pycA4 LYS 69 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1pycA4 LYS 69 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 1pycA4 ARG 70 H -0.01 0.24 -0.01 -0.55 8.46 8.12 1pycA4 ARG 70 HA -0.01 0.12 0.50 -0.75 4.34 4.19 1pycA4 ARG 70 HB2 -0.01 -0.07 -0.12 -0.04 1.90 1.66 1pycA4 ARG 70 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.74 1pycA4 ARG 70 HG2 -0.02 0.18 0.01 -0.04 1.67 1.80 1pycA4 ARG 70 HG3 -0.01 -0.08 -0.07 -0.04 1.67 1.46 1pycA4 ARG 70 HD2 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1pycA4 ARG 70 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.16 1pycA4 LYS 71 H -0.00 0.12 -0.36 -0.55 8.42 7.61 1pycA4 LYS 71 HA 0.00 0.09 0.33 -0.75 4.32 3.98 1pycA4 LYS 71 HB2 -0.00 0.06 -0.21 -0.04 1.87 1.67 1pycA4 LYS 71 HB3 -0.00 0.09 0.29 -0.04 1.79 2.12 1pycA4 LYS 71 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 1pycA4 LYS 71 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 1pycA4 LYS 71 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1pycA4 LYS 71 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1pycA4 LYS 71 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.93 1pycA4 LYS 71 HE3 -0.00 0.21 0.02 -0.04 2.99 3.17 1pycA4 VAL 72 H 0.00 0.37 0.22 -0.55 8.24 8.28 1pycA4 VAL 72 HA 0.00 0.21 0.76 -0.75 4.13 4.34 1pycA4 VAL 72 HB 0.00 -0.01 0.03 -0.04 2.12 2.11 1pycA4 VAL 72 HG13 -0.00 0.03 -0.18 -0.04 0.97 0.77 1pycA4 VAL 72 HG23 0.00 -0.05 -0.11 -0.04 0.95 0.75 1pycA4 LYS 73 H 0.01 0.16 0.11 -0.55 8.42 8.15 1pycA4 LYS 73 HA 0.01 0.11 0.74 -0.75 4.32 4.43 1pycA4 LYS 73 HB2 0.01 -0.06 0.17 -0.04 1.87 1.95 1pycA4 LYS 73 HB3 0.01 0.16 0.01 -0.04 1.79 1.92 1pycA4 LYS 73 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.36 1pycA4 LYS 73 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1pycA4 LYS 73 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 1pycA4 LYS 73 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1pycA4 LYS 73 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1pycA4 LYS 73 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1pycA4 CYS 74 H 0.03 0.24 0.23 -0.55 8.50 8.45 1pycA4 CYS 74 HA 0.05 0.00 0.64 -0.75 4.58 4.52 1pycA4 CYS 74 HB2 0.06 0.04 0.20 -0.04 2.97 3.23 1pycA4 CYS 74 HB3 0.09 0.29 0.14 -0.04 2.97 3.45 1pycA4 ASP 75 H 0.14 -0.17 0.21 -0.55 8.40 8.03 1pycA4 ASP 75 HA 0.02 0.33 0.47 -0.75 4.63 4.70 1pycA4 ASP 75 HB2 0.08 -0.25 0.12 -0.04 2.71 2.62 1pycA4 ASP 75 HB3 0.03 0.15 -0.05 -0.04 2.70 2.79 1pycA4 LYS 76 H 0.13 -0.23 0.15 -0.55 8.42 7.91 1pycA4 LYS 76 HA -0.70 0.01 0.28 -0.75 4.32 3.15 1pycA4 LYS 76 HB2 -0.15 0.21 0.14 -0.04 1.87 2.04 1pycA4 LYS 76 HB3 -0.34 0.03 0.11 -0.04 1.79 1.56 1pycA4 LYS 76 HG2 -0.45 -0.05 -0.12 -0.04 1.46 0.81 1pycA4 LYS 76 HG3 -0.10 -0.13 -0.32 -0.04 1.46 0.86 1pycA4 LYS 76 HD2 -0.06 0.11 -0.09 -0.04 1.69 1.61 1pycA4 LYS 76 HD3 -0.07 0.07 -0.11 -0.04 1.68 1.53 1pycA4 LYS 76 HE2 -0.13 0.03 -0.00 -0.04 2.99 2.85 1pycA4 LYS 76 HE3 -0.14 -0.02 -0.03 -0.04 2.99 2.76 1pycA4 LEU 77 H 0.09 -0.17 -0.11 -0.55 8.37 7.64 1pycA4 LEU 77 HA -0.02 0.22 0.70 -0.75 4.35 4.49 1pycA4 LEU 77 HB2 0.07 0.13 -0.29 -0.04 1.64 1.51 1pycA4 LEU 77 HB3 0.02 0.13 -0.03 -0.04 1.64 1.72 1pycA4 LEU 77 HG 0.05 -0.32 -0.04 -0.04 1.64 1.29 1pycA4 LEU 77 HD13 0.03 0.03 -0.03 -0.04 0.93 0.91 1pycA4 LEU 77 HD23 0.01 0.04 -0.21 -0.04 0.89 0.69 1pycA4 ARG 78 H -0.01 0.19 0.09 -0.55 8.46 8.18 1pycA4 ARG 78 HA 0.00 0.28 0.82 -0.75 4.34 4.69 1pycA4 ARG 78 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.92 1pycA4 ARG 78 HB3 -0.02 0.02 0.02 -0.04 1.80 1.77 1pycA4 ARG 78 HG2 -0.04 -0.01 -0.12 -0.04 1.67 1.46 1pycA4 ARG 78 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.60 1pycA4 ARG 78 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1pycA4 ARG 78 HD3 -0.01 0.11 -0.06 -0.04 3.22 3.21 1pycA4 PRO 79 HA -0.10 0.06 0.41 -0.51 4.44 4.30 1pycA4 PRO 79 HB2 -0.82 0.05 -0.02 -0.04 2.28 1.45 1pycA4 PRO 79 HB3 -0.18 0.03 0.10 -0.04 2.02 1.93 1pycA4 PRO 79 HG2 -0.10 -0.06 0.14 -0.04 2.03 1.96 1pycA4 PRO 79 HG3 -0.06 0.06 0.08 -0.04 2.03 2.06 1pycA4 PRO 79 HD2 -0.01 0.15 0.56 -0.04 3.68 4.33 1pycA4 PRO 79 HD3 -0.03 0.09 -0.09 -0.04 3.65 3.57 1pycA4 HIS 80 H -0.06 0.19 -0.03 -0.55 8.41 7.97 1pycA4 HIS 80 HA 0.02 0.18 0.78 -0.75 4.63 4.86 1pycA4 HIS 80 HB2 -0.01 0.01 -0.05 -0.04 3.26 3.17 1pycA4 HIS 80 HB3 -0.07 -0.13 0.04 -0.04 3.20 3.00 1pycA4 HIS 80 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1pycA4 HIS 80 HE1 -0.09 0.04 0.03 -0.04 7.75 7.68 1pycA4 CYS 81 H 0.09 0.07 0.13 -0.55 8.50 8.24 1pycA4 CYS 81 HA 0.14 0.18 0.38 -0.75 4.58 4.52 1pycA4 CYS 81 HB2 0.14 -0.06 0.23 -0.04 2.97 3.24 1pycA4 CYS 81 HB3 0.23 0.07 0.17 -0.04 2.97 3.40 1pycA4 GLN 82 H 0.06 0.18 0.16 -0.55 8.47 8.31 1pycA4 GLN 82 HA 0.03 0.16 0.22 -0.75 4.36 4.02 1pycA4 GLN 82 HB2 0.02 -0.00 0.05 -0.04 2.15 2.18 1pycA4 GLN 82 HB3 0.02 0.09 0.04 -0.04 2.02 2.12 1pycA4 GLN 82 HG2 0.02 0.08 0.03 -0.04 2.40 2.50 1pycA4 GLN 82 HG3 0.04 -0.11 0.09 -0.04 2.39 2.36 1pycA4 GLN 82 HE21 0.01 0.06 -0.01 -0.04 6.97 6.99 1pycA4 GLN 82 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.63 1pycA4 GLN 83 H 0.02 -0.01 -0.24 -0.55 8.47 7.70 1pycA4 GLN 83 HA -0.00 0.23 0.55 -0.75 4.36 4.39 1pycA4 GLN 83 HB2 -0.01 -0.14 0.06 -0.04 2.15 2.02 1pycA4 GLN 83 HB3 -0.01 0.09 -0.03 -0.04 2.02 2.02 1pycA4 GLN 83 HG2 0.00 0.11 -0.02 -0.04 2.40 2.44 1pycA4 GLN 83 HG3 0.01 -0.07 0.00 -0.04 2.39 2.30 1pycA4 GLN 83 HE21 0.01 0.13 -0.03 -0.04 6.97 7.04 1pycA4 GLN 83 HE22 0.01 -0.02 -0.21 -0.04 7.69 7.42 1pycA4 CYS 84 H -0.03 0.07 -0.06 -0.55 8.50 7.94 1pycA4 CYS 84 HA -0.06 0.02 0.40 -0.75 4.58 4.19 1pycA4 CYS 84 HB2 -0.07 0.07 -0.07 -0.04 2.97 2.86 1pycA4 CYS 84 HB3 -0.15 0.08 -0.42 -0.04 2.97 2.44 1pycA4 THR 85 H 0.01 0.30 -0.41 -0.55 8.28 7.62 1pycA4 THR 85 HA 0.01 0.08 0.63 -0.75 4.39 4.35 1pycA4 THR 85 HB 0.03 0.02 -0.09 -0.04 4.32 4.25 1pycA4 THR 85 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 1pycA4 LYS 86 H 0.00 0.19 -0.31 -0.55 8.42 7.75 1pycA4 LYS 86 HA 0.01 0.10 0.38 -0.75 4.32 4.06 1pycA4 LYS 86 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 1pycA4 LYS 86 HB3 0.00 0.05 0.12 -0.04 1.79 1.91 1pycA4 LYS 86 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 1pycA4 LYS 86 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1pycA4 LYS 86 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 1pycA4 LYS 86 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1pycA4 LYS 86 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1pycA4 LYS 86 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1pycA4 THR 87 H -0.01 0.15 -0.14 -0.55 8.28 7.73 1pycA4 THR 87 HA -0.01 0.16 0.57 -0.75 4.39 4.36 1pycA4 THR 87 HB -0.03 -0.28 0.13 -0.04 4.32 4.10 1pycA4 THR 87 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 1pycA4 GLY 88 H -0.02 0.08 -0.09 -0.55 8.43 7.86 1pycA4 GLY 88 HA2 0.00 0.07 0.27 -0.51 4.01 3.85 1pycA4 GLY 88 HA3 0.02 0.26 0.85 -0.51 4.01 4.63 1pycA4 VAL 89 H -0.05 -0.00 0.12 -0.55 8.24 7.75 1pycA4 VAL 89 HA -0.12 0.26 0.91 -0.75 4.13 4.43 1pycA4 VAL 89 HB -0.40 -0.02 0.18 -0.04 2.12 1.83 1pycA4 VAL 89 HG13 -0.06 0.05 -0.09 -0.04 0.97 0.83 1pycA4 VAL 89 HG23 -0.14 -0.02 0.02 -0.04 0.95 0.77 1pycA4 ALA 90 H -0.03 0.30 -0.42 -0.55 8.40 7.71 1pycA4 ALA 90 HA -0.31 -0.05 0.19 -0.75 4.34 3.41 1pycA4 ALA 90 HB3 -0.41 0.05 -0.01 -0.04 1.41 1.00 1pycA4 HIS 91 H 0.11 0.08 -0.41 -0.55 8.41 7.64 1pycA4 HIS 91 HA -0.18 0.14 0.52 -0.75 4.63 4.37 1pycA4 HIS 91 HB2 -0.03 0.05 -0.06 -0.04 3.26 3.17 1pycA4 HIS 91 HB3 -0.06 0.03 0.06 -0.04 3.20 3.19 1pycA4 HIS 91 HD2 -0.02 0.02 -0.09 -0.04 6.97 6.84 1pycA4 HIS 91 HE1 -0.04 0.13 0.11 -0.04 7.75 7.90 1pycA4 LEU 92 H -0.57 0.27 -0.31 -0.55 8.37 7.21 1pycA4 LEU 92 HA -0.12 0.19 0.63 -0.75 4.35 4.30 1pycA4 LEU 92 HB2 -0.33 0.05 0.09 -0.04 1.64 1.41 1pycA4 LEU 92 HB3 -0.18 -0.04 0.17 -0.04 1.64 1.55 1pycA4 LEU 92 HG -1.14 -0.07 -0.01 -0.04 1.64 0.38 1pycA4 LEU 92 HD13 -0.17 0.01 0.01 -0.04 0.93 0.74 1pycA4 LEU 92 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.68 1pycA4 CYS 93 H -0.40 0.28 -0.91 -0.55 8.50 6.93 1pycA4 CYS 93 HA -0.26 -0.05 0.95 -0.75 4.58 4.46 1pycA4 CYS 93 HB2 -0.23 -0.07 0.05 -0.04 2.97 2.68 1pycA4 CYS 93 HB3 -0.27 0.24 0.23 -0.04 2.97 3.14 1pycA4 HIS 94 H -0.20 0.17 0.17 -0.55 8.41 8.01 1pycA4 HIS 94 HA -0.18 0.15 0.54 -0.75 4.63 4.38 1pycA4 HIS 94 HB2 -0.05 -0.07 -0.00 -0.04 3.26 3.10 1pycA4 HIS 94 HB3 -0.01 0.12 0.01 -0.04 3.20 3.28 1pycA4 HIS 94 HD2 -0.02 -0.05 -0.14 -0.04 6.97 6.71 1pycA4 HIS 94 HE1 0.09 -0.05 0.03 -0.04 7.75 7.78 1pycA4 TYR 95 H -0.01 0.22 0.13 -0.55 8.29 8.08 1pycA4 TYR 95 HA 0.04 0.03 0.66 -0.75 4.56 4.54 1pycA4 TYR 95 HB2 0.04 0.11 -0.02 -0.04 3.06 3.15 1pycA4 TYR 95 HB3 0.02 0.00 -0.03 -0.04 2.98 2.94 1pycA4 TYR 95 HD2 0.03 0.00 -0.08 -0.04 7.15 7.07 1pycA4 TYR 95 HE2 0.01 0.02 0.08 -0.04 6.85 6.91 1pycA4 MET 96 H 0.13 0.25 0.24 -0.55 8.47 8.53 1pycA4 MET 96 HA 0.04 0.05 0.44 -0.75 4.52 4.30 1pycA4 MET 96 HB2 0.03 0.01 0.12 -0.04 2.15 2.27 1pycA4 MET 96 HB3 -0.01 0.00 0.13 -0.04 2.03 2.12 1pycA4 MET 96 HG2 0.01 -0.02 0.03 -0.04 2.63 2.61 1pycA4 MET 96 HG3 0.04 0.04 0.14 -0.04 2.56 2.73 1pycA4 MET 96 HE3 0.00 -0.01 -0.10 -0.04 2.10 1.95 1pycA4 GLU 97 H -0.02 0.06 0.13 -0.55 8.60 8.23 1pycA4 GLU 97 HA 0.04 0.11 0.38 -0.75 4.29 4.07 1pycA4 GLU 97 HB2 0.03 0.07 -0.01 -0.04 2.09 2.13 1pycA4 GLU 97 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 1pycA4 GLU 97 HG2 -0.14 -0.04 -0.00 -0.04 2.34 2.11 1pycA4 GLU 97 HG3 -0.28 -0.03 -0.51 -0.04 2.34 1.47 1pycA4 GLN 98 H 0.04 0.14 0.11 -0.55 8.47 8.22 1pycA4 GLN 98 HA -0.03 0.14 0.78 -0.75 4.36 4.50 1pycA4 GLN 98 HB2 0.10 -0.05 0.16 -0.04 2.15 2.32 1pycA4 GLN 98 HB3 0.05 0.08 -0.01 -0.04 2.02 2.10 1pycA4 GLN 98 HG2 0.02 0.07 0.04 -0.04 2.40 2.48 1pycA4 GLN 98 HG3 0.04 -0.04 0.05 -0.04 2.39 2.40 1pycA4 GLN 98 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 1pycA4 GLN 98 HE22 0.03 -0.01 0.00 -0.04 7.69 7.66 1pycA4 THR 99 H -0.14 0.24 0.07 -0.55 8.28 7.91 1pycA4 THR 99 HA -0.84 0.02 0.47 -0.75 4.39 3.29 1pycA4 THR 99 HB -0.33 0.01 0.02 -0.04 4.32 3.97 1pycA4 THR 99 HG23 -0.12 0.03 0.07 -0.04 1.22 1.16 1pycA4 TRP 100 H -1.18 0.12 0.08 -0.55 7.97 6.43 1pycA4 TRP 100 HA 0.00 0.16 0.01 -0.75 4.62 4.05 1pycA4 TRP 100 HB2 0.00 -0.00 0.08 -0.04 3.23 3.27 1pycA4 TRP 100 HB3 0.00 0.02 0.04 -0.04 3.23 3.26 1pycA4 TRP 100 HD1 0.00 0.06 -0.04 -0.04 7.22 7.20 1pycA4 TRP 100 HE1 0.01 -0.00 0.04 -0.04 10.20 10.20 1pycA4 TRP 100 HE3 0.00 0.01 0.04 -0.04 7.59 7.59 1pycA4 TRP 100 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 1pycA4 TRP 100 HZ3 0.00 0.00 0.01 -0.04 7.13 7.11 1pycA4 TRP 100 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16