============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 5 0.900 -8.743 -2.063 18.534 -99.200 -91.000 HIS 6 0.900 -11.756 -4.730 13.117 -99.200 -91.000 PHE 7 1.000 -8.466 1.289 11.268 -99.200 -91.000 PHE 17 1.000 -10.561 3.470 4.432 -99.200 -91.000 TYR 32 0.840 12.668 3.908 12.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afoA18 VAL 62 HA -0.02 -0.01 0.11 -0.75 4.13 3.46 1afoA18 VAL 62 HB -0.03 -0.03 0.06 -0.04 2.12 2.08 1afoA18 VAL 62 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 1afoA18 VAL 62 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.90 1afoA18 GLN 63 H -0.03 0.12 0.05 -0.55 8.47 8.05 1afoA18 GLN 63 HA -0.03 -0.03 0.35 -0.75 4.36 3.88 1afoA18 GLN 63 HB2 -0.11 -0.03 -0.10 -0.04 2.15 1.86 1afoA18 GLN 63 HB3 -0.14 0.02 0.07 -0.04 2.02 1.94 1afoA18 GLN 63 HG2 -0.06 0.02 0.06 -0.04 2.40 2.38 1afoA18 GLN 63 HG3 -0.01 -0.02 0.12 -0.04 2.39 2.44 1afoA18 GLN 63 HE21 0.09 0.04 -0.11 -0.04 6.97 6.95 1afoA18 GLN 63 HE22 0.19 -0.02 -0.08 -0.04 7.69 7.74 1afoA18 LEU 64 H 0.02 0.02 0.16 -0.55 8.37 8.02 1afoA18 LEU 64 HA 0.06 0.22 0.90 -0.75 4.35 4.78 1afoA18 LEU 64 HB2 0.02 -0.02 0.16 -0.04 1.64 1.75 1afoA18 LEU 64 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 1afoA18 LEU 64 HG 0.00 0.13 -0.20 -0.04 1.64 1.53 1afoA18 LEU 64 HD13 -0.02 0.04 -0.01 -0.04 0.93 0.90 1afoA18 LEU 64 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1afoA18 ALA 65 H 0.06 0.09 0.10 -0.55 8.40 8.10 1afoA18 ALA 65 HA 0.15 0.13 0.71 -0.75 4.34 4.58 1afoA18 ALA 65 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1afoA18 HIS 66 H 0.19 0.25 -0.10 -0.55 8.41 8.20 1afoA18 HIS 66 HA -0.06 0.21 0.89 -0.75 4.63 4.92 1afoA18 HIS 66 HB2 0.08 -0.02 -0.19 -0.04 3.26 3.09 1afoA18 HIS 66 HB3 0.08 -0.04 0.10 -0.04 3.20 3.30 1afoA18 HIS 66 HD2 0.01 0.04 0.07 -0.04 6.97 7.05 1afoA18 HIS 66 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 1afoA18 HIS 67 H -0.25 0.17 0.04 -0.55 8.41 7.83 1afoA18 HIS 67 HA -0.71 -0.04 0.34 -0.75 4.63 3.47 1afoA18 HIS 67 HB2 -0.43 -0.02 -0.48 -0.04 3.26 2.29 1afoA18 HIS 67 HB3 -0.26 -0.02 -0.06 -0.04 3.20 2.81 1afoA18 HIS 67 HD2 -0.24 -0.19 0.05 -0.04 6.97 6.54 1afoA18 HIS 67 HE1 -0.10 -0.03 0.01 -0.04 7.75 7.59 1afoA18 PHE 68 H -0.49 0.08 0.08 -0.55 8.34 7.46 1afoA18 PHE 68 HA 0.06 0.15 0.49 -0.75 4.62 4.56 1afoA18 PHE 68 HB2 0.11 -0.00 0.23 -0.04 3.15 3.44 1afoA18 PHE 68 HB3 0.08 0.11 0.14 -0.04 3.06 3.35 1afoA18 PHE 68 HD2 0.15 0.09 -0.17 -0.04 7.28 7.31 1afoA18 PHE 68 HE2 0.09 0.05 -0.03 -0.04 7.38 7.45 1afoA18 PHE 68 HZ 0.03 0.08 0.01 -0.04 7.32 7.40 1afoA18 SER 69 H 0.03 0.11 0.10 -0.55 8.46 8.15 1afoA18 SER 69 HA -0.04 0.21 0.70 -0.75 4.49 4.60 1afoA18 SER 69 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1afoA18 SER 69 HB3 -0.12 -0.05 0.11 -0.04 3.93 3.83 1afoA18 GLU 70 H -0.07 0.13 0.06 -0.55 8.60 8.18 1afoA18 GLU 70 HA -0.05 0.04 0.40 -0.75 4.29 3.92 1afoA18 GLU 70 HB2 -0.05 -0.05 -0.41 -0.04 2.09 1.53 1afoA18 GLU 70 HB3 -0.05 -0.06 -0.04 -0.04 1.99 1.81 1afoA18 GLU 70 HG2 -0.07 0.06 0.35 -0.04 2.34 2.63 1afoA18 GLU 70 HG3 -0.05 -0.02 0.07 -0.04 2.34 2.30 1afoA18 PRO 71 HA -0.03 0.11 0.42 -0.51 4.44 4.43 1afoA18 PRO 71 HB2 -0.06 -0.18 -0.03 -0.04 2.28 1.98 1afoA18 PRO 71 HB3 -0.04 0.10 0.12 -0.04 2.02 2.16 1afoA18 PRO 71 HG2 -0.12 0.03 0.06 -0.04 2.03 1.96 1afoA18 PRO 71 HG3 -0.07 0.13 0.06 -0.04 2.03 2.12 1afoA18 PRO 71 HD2 -0.10 -0.07 0.16 -0.04 3.68 3.62 1afoA18 PRO 71 HD3 -0.06 0.24 0.06 -0.04 3.65 3.85 1afoA18 GLU 72 H -0.02 0.17 0.19 -0.55 8.60 8.39 1afoA18 GLU 72 HA -0.01 0.19 0.48 -0.75 4.29 4.19 1afoA18 GLU 72 HB2 -0.01 -0.06 0.29 -0.04 2.09 2.27 1afoA18 GLU 72 HB3 0.00 0.07 0.14 -0.04 1.99 2.16 1afoA18 GLU 72 HG2 -0.01 0.07 0.08 -0.04 2.34 2.45 1afoA18 GLU 72 HG3 -0.01 0.02 0.13 -0.04 2.34 2.44 1afoA18 ILE 73 H -0.00 0.20 0.13 -0.55 8.25 8.02 1afoA18 ILE 73 HA 0.02 0.06 0.36 -0.75 4.18 3.86 1afoA18 ILE 73 HB 0.01 0.03 0.16 -0.04 1.89 2.05 1afoA18 ILE 73 HG12 0.02 0.05 -0.03 -0.04 1.49 1.49 1afoA18 ILE 73 HG13 0.03 -0.04 0.10 -0.04 1.21 1.25 1afoA18 ILE 73 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 1afoA18 ILE 73 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 1afoA18 THR 74 H -0.02 -0.04 -0.73 -0.55 8.28 6.94 1afoA18 THR 74 HA -0.03 0.07 0.37 -0.75 4.39 4.05 1afoA18 THR 74 HB -0.12 0.01 -0.00 -0.04 4.32 4.17 1afoA18 THR 74 HG23 -0.34 0.02 -0.00 -0.04 1.22 0.86 1afoA18 LEU 75 H -0.03 0.58 -0.10 -0.55 8.37 8.27 1afoA18 LEU 75 HA 0.03 0.03 0.58 -0.75 4.35 4.24 1afoA18 LEU 75 HB2 0.01 -0.14 0.07 -0.04 1.64 1.54 1afoA18 LEU 75 HB3 -0.01 0.45 0.21 -0.04 1.64 2.25 1afoA18 LEU 75 HG 0.05 -0.07 -0.34 -0.04 1.64 1.24 1afoA18 LEU 75 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1afoA18 LEU 75 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 1afoA18 ILE 76 H 0.03 0.58 -0.02 -0.55 8.25 8.29 1afoA18 ILE 76 HA 0.06 0.04 0.37 -0.75 4.18 3.89 1afoA18 ILE 76 HB 0.04 -0.02 0.05 -0.04 1.89 1.92 1afoA18 ILE 76 HG12 0.02 0.03 -0.01 -0.04 1.49 1.50 1afoA18 ILE 76 HG13 0.02 0.07 -0.08 -0.04 1.21 1.18 1afoA18 ILE 76 HG23 0.03 0.00 -0.05 -0.04 0.93 0.88 1afoA18 ILE 76 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 1afoA18 ILE 77 H 0.08 0.59 -0.15 -0.55 8.25 8.22 1afoA18 ILE 77 HA 0.08 -0.01 0.40 -0.75 4.18 3.89 1afoA18 ILE 77 HB 0.08 0.02 0.15 -0.04 1.89 2.11 1afoA18 ILE 77 HG12 0.12 0.01 -0.04 -0.04 1.49 1.53 1afoA18 ILE 77 HG13 0.08 -0.05 0.06 -0.04 1.21 1.25 1afoA18 ILE 77 HG23 0.25 0.03 0.06 -0.04 0.93 1.23 1afoA18 ILE 77 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 1afoA18 PHE 78 H 0.32 0.43 -0.30 -0.55 8.34 8.23 1afoA18 PHE 78 HA 0.04 -0.03 0.41 -0.75 4.62 4.28 1afoA18 PHE 78 HB2 0.07 0.18 0.37 -0.04 3.15 3.72 1afoA18 PHE 78 HB3 0.11 -0.06 -0.01 -0.04 3.06 3.07 1afoA18 PHE 78 HD2 0.11 -0.03 0.01 -0.04 7.28 7.33 1afoA18 PHE 78 HE2 0.03 0.01 0.02 -0.04 7.38 7.39 1afoA18 PHE 78 HZ 0.02 -0.00 0.02 -0.04 7.32 7.31 1afoA18 GLY 79 H 0.19 0.82 -0.09 -0.55 8.43 8.81 1afoA18 GLY 79 HA2 0.11 -0.03 0.39 -0.51 4.01 3.96 1afoA18 GLY 79 HA3 0.08 0.04 0.32 -0.51 4.01 3.95 1afoA18 VAL 80 H 0.06 0.57 -0.13 -0.55 8.24 8.19 1afoA18 VAL 80 HA 0.02 -0.02 0.41 -0.75 4.13 3.78 1afoA18 VAL 80 HB 0.03 0.13 0.19 -0.04 2.12 2.43 1afoA18 VAL 80 HG13 0.01 -0.02 0.00 -0.04 0.97 0.92 1afoA18 VAL 80 HG23 0.03 -0.03 0.05 -0.04 0.95 0.97 1afoA18 MET 81 H 0.01 0.63 -0.10 -0.55 8.47 8.45 1afoA18 MET 81 HA -0.04 -0.03 0.41 -0.75 4.52 4.10 1afoA18 MET 81 HB2 -0.21 0.13 0.20 -0.04 2.15 2.23 1afoA18 MET 81 HB3 -0.17 -0.06 0.05 -0.04 2.03 1.81 1afoA18 MET 81 HG2 -0.02 -0.02 0.10 -0.04 2.63 2.65 1afoA18 MET 81 HG3 -0.05 -0.03 -0.08 -0.04 2.56 2.36 1afoA18 MET 81 HE3 -0.12 -0.00 -0.02 -0.04 2.10 1.92 1afoA18 ALA 82 H -0.03 0.83 -0.06 -0.55 8.40 8.60 1afoA18 ALA 82 HA -0.06 -0.04 0.40 -0.75 4.34 3.90 1afoA18 ALA 82 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1afoA18 GLY 83 H 0.01 0.69 -0.09 -0.55 8.43 8.48 1afoA18 GLY 83 HA2 0.01 -0.03 0.41 -0.51 4.01 3.88 1afoA18 GLY 83 HA3 0.01 0.05 0.35 -0.51 4.01 3.90 1afoA18 VAL 84 H -0.01 0.55 -0.12 -0.55 8.24 8.11 1afoA18 VAL 84 HA -0.01 -0.03 0.41 -0.75 4.13 3.75 1afoA18 VAL 84 HB -0.03 0.15 0.21 -0.04 2.12 2.41 1afoA18 VAL 84 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.88 1afoA18 VAL 84 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 1afoA18 ILE 85 H -0.04 0.67 -0.07 -0.55 8.25 8.26 1afoA18 ILE 85 HA -0.03 -0.04 0.41 -0.75 4.18 3.77 1afoA18 ILE 85 HB -0.05 0.13 0.22 -0.04 1.89 2.15 1afoA18 ILE 85 HG12 -0.07 -0.05 0.03 -0.04 1.49 1.35 1afoA18 ILE 85 HG13 -0.06 0.01 0.08 -0.04 1.21 1.20 1afoA18 ILE 85 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1afoA18 ILE 85 HD13 -0.13 -0.02 -0.19 -0.04 0.88 0.50 1afoA18 GLY 86 H -0.02 0.75 -0.06 -0.55 8.43 8.56 1afoA18 GLY 86 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.87 1afoA18 GLY 86 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1afoA18 THR 87 H -0.00 0.63 -0.10 -0.55 8.28 8.26 1afoA18 THR 87 HA 0.01 -0.03 0.42 -0.75 4.39 4.03 1afoA18 THR 87 HB -0.00 0.16 0.22 -0.04 4.32 4.66 1afoA18 THR 87 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.12 1afoA18 ILE 88 H -0.00 0.60 -0.11 -0.55 8.25 8.19 1afoA18 ILE 88 HA 0.00 -0.04 0.41 -0.75 4.18 3.81 1afoA18 ILE 88 HB -0.01 0.15 0.21 -0.04 1.89 2.20 1afoA18 ILE 88 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.42 1afoA18 ILE 88 HG13 -0.01 0.35 0.12 -0.04 1.21 1.63 1afoA18 ILE 88 HG23 -0.00 -0.03 -0.04 -0.04 0.93 0.81 1afoA18 ILE 88 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.77 1afoA18 LEU 89 H -0.00 0.67 -0.08 -0.55 8.37 8.40 1afoA18 LEU 89 HA 0.01 -0.03 0.42 -0.75 4.35 3.99 1afoA18 LEU 89 HB2 -0.01 -0.05 0.10 -0.04 1.64 1.64 1afoA18 LEU 89 HB3 -0.01 0.16 0.22 -0.04 1.64 1.96 1afoA18 LEU 89 HG 0.00 0.08 -0.13 -0.04 1.64 1.55 1afoA18 LEU 89 HD13 -0.02 -0.04 -0.18 -0.04 0.93 0.65 1afoA18 LEU 89 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1afoA18 LEU 90 H 0.02 0.65 -0.09 -0.55 8.37 8.41 1afoA18 LEU 90 HA 0.10 -0.03 0.42 -0.75 4.35 4.08 1afoA18 LEU 90 HB2 0.03 0.15 0.22 -0.04 1.64 1.99 1afoA18 LEU 90 HB3 0.05 -0.07 0.05 -0.04 1.64 1.64 1afoA18 LEU 90 HG 0.02 0.04 0.10 -0.04 1.64 1.76 1afoA18 LEU 90 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1afoA18 LEU 90 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 1afoA18 ILE 91 H 0.03 0.61 -0.10 -0.55 8.25 8.24 1afoA18 ILE 91 HA 0.02 -0.03 0.42 -0.75 4.18 3.83 1afoA18 ILE 91 HB 0.01 0.13 0.19 -0.04 1.89 2.19 1afoA18 ILE 91 HG12 0.01 -0.07 0.05 -0.04 1.49 1.44 1afoA18 ILE 91 HG13 0.01 0.37 0.15 -0.04 1.21 1.70 1afoA18 ILE 91 HG23 0.00 -0.03 0.01 -0.04 0.93 0.87 1afoA18 ILE 91 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.78 1afoA18 SER 92 H 0.04 0.63 -0.09 -0.55 8.46 8.48 1afoA18 SER 92 HA 0.02 -0.03 0.41 -0.75 4.49 4.14 1afoA18 SER 92 HB2 0.04 0.15 0.24 -0.04 3.95 4.34 1afoA18 SER 92 HB3 0.05 -0.03 0.01 -0.04 3.93 3.92 1afoA18 TYR 93 H 0.15 0.64 -0.10 -0.55 8.29 8.44 1afoA18 TYR 93 HA -0.01 -0.03 0.41 -0.75 4.56 4.18 1afoA18 TYR 93 HB2 -0.01 0.01 0.14 -0.04 3.06 3.17 1afoA18 TYR 93 HB3 -0.00 0.12 0.19 -0.04 2.98 3.24 1afoA18 TYR 93 HD2 -0.00 -0.00 0.03 -0.04 7.15 7.13 1afoA18 TYR 93 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1afoA18 GLY 94 H 0.05 0.71 -0.05 -0.55 8.43 8.59 1afoA18 GLY 94 HA2 -0.20 -0.03 0.41 -0.51 4.01 3.69 1afoA18 GLY 94 HA3 -0.05 0.02 0.35 -0.51 4.01 3.82 1afoA18 ILE 95 H -0.02 0.72 -0.07 -0.55 8.25 8.33 1afoA18 ILE 95 HA -0.04 -0.04 0.41 -0.75 4.18 3.77 1afoA18 ILE 95 HB -0.00 0.15 0.24 -0.04 1.89 2.24 1afoA18 ILE 95 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 1afoA18 ILE 95 HG13 -0.02 -0.05 0.05 -0.04 1.21 1.15 1afoA18 ILE 95 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1afoA18 ILE 95 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.74 1afoA18 ARG 96 H -0.03 0.68 -0.09 -0.55 8.46 8.47 1afoA18 ARG 96 HA -0.02 -0.05 0.39 -0.75 4.34 3.91 1afoA18 ARG 96 HB2 0.04 -0.04 0.11 -0.04 1.90 1.97 1afoA18 ARG 96 HB3 -0.01 0.16 0.23 -0.04 1.80 2.14 1afoA18 ARG 96 HG2 0.03 0.00 -0.12 -0.04 1.67 1.55 1afoA18 ARG 96 HG3 -0.00 -0.05 -0.03 -0.04 1.67 1.54 1afoA18 ARG 96 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.18 1afoA18 ARG 96 HD3 0.04 -0.02 0.01 -0.04 3.22 3.20 1afoA18 ARG 97 H -0.25 0.66 -0.08 -0.55 8.46 8.25 1afoA18 ARG 97 HA -0.15 -0.00 0.45 -0.75 4.34 3.89 1afoA18 ARG 97 HB2 -0.46 -0.06 0.13 -0.04 1.90 1.46 1afoA18 ARG 97 HB3 -0.23 0.11 0.22 -0.04 1.80 1.85 1afoA18 ARG 97 HG2 -0.10 0.06 -0.27 -0.04 1.67 1.32 1afoA18 ARG 97 HG3 -0.13 -0.04 0.06 -0.04 1.67 1.52 1afoA18 ARG 97 HD2 -0.14 -0.00 0.01 -0.04 3.22 3.05 1afoA18 ARG 97 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.04 1afoA18 LEU 98 H -0.10 0.57 -0.10 -0.55 8.37 8.20 1afoA18 LEU 98 HA -0.05 -0.03 0.37 -0.75 4.35 3.89 1afoA18 LEU 98 HB2 -0.04 -0.10 0.09 -0.04 1.64 1.56 1afoA18 LEU 98 HB3 -0.05 0.11 0.20 -0.04 1.64 1.86 1afoA18 LEU 98 HG -0.03 0.09 -0.02 -0.04 1.64 1.63 1afoA18 LEU 98 HD13 -0.02 -0.03 -0.29 -0.04 0.93 0.55 1afoA18 LEU 98 HD23 -0.02 -0.04 0.01 -0.04 0.89 0.80 1afoA18 ILE 99 H -0.04 0.52 -0.13 -0.55 8.25 8.05 1afoA18 ILE 99 HA -0.02 -0.00 0.50 -0.75 4.18 3.90 1afoA18 ILE 99 HB -0.01 -0.10 0.07 -0.04 1.89 1.80 1afoA18 ILE 99 HG12 -0.03 0.21 0.25 -0.04 1.49 1.88 1afoA18 ILE 99 HG13 -0.02 0.22 0.04 -0.04 1.21 1.41 1afoA18 ILE 99 HG23 -0.02 -0.04 -0.00 -0.04 0.93 0.83 1afoA18 ILE 99 HD13 -0.01 -0.06 -0.02 -0.04 0.88 0.75 1afoA18 LYS 100 H -0.04 0.62 -0.19 -0.55 8.42 8.24 1afoA18 LYS 100 HA -0.01 -0.02 0.76 -0.75 4.32 4.29 1afoA18 LYS 100 HB2 -0.02 -0.00 0.04 -0.04 1.87 1.85 1afoA18 LYS 100 HB3 -0.04 -0.05 0.11 -0.04 1.79 1.78 1afoA18 LYS 100 HG2 0.00 -0.06 -0.07 -0.04 1.46 1.29 1afoA18 LYS 100 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.38 1afoA18 LYS 100 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1afoA18 LYS 100 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1afoA18 LYS 100 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1afoA18 LYS 100 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1afoA18 LYS 101 H -0.01 0.12 0.08 -0.55 8.42 8.05 1afoA18 LYS 101 HA -0.01 -0.04 0.20 -0.75 4.32 3.72 1afoA18 LYS 101 HB2 -0.01 -0.05 -0.49 -0.04 1.87 1.27 1afoA18 LYS 101 HB3 -0.02 0.07 0.16 -0.04 1.79 1.96 1afoA18 LYS 101 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1afoA18 LYS 101 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1afoA18 LYS 101 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1afoA18 LYS 101 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1afoA18 LYS 101 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1afoA18 LYS 101 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80