============================================================================= 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 -11.390 -5.415 11.742 -99.200 -91.000 HIS 6 0.900 -18.666 -2.565 16.732 -99.200 -91.000 PHE 7 1.000 -17.364 -8.729 15.420 -99.200 -91.000 PHE 17 1.000 -10.805 3.273 4.737 -99.200 -91.000 TYR 32 0.840 11.953 2.772 12.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afoA7 VAL 62 HA 0.01 0.00 0.19 -0.75 4.13 3.58 1afoA7 VAL 62 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1afoA7 VAL 62 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1afoA7 VAL 62 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 1afoA7 GLN 63 H 0.03 0.31 0.06 -0.55 8.47 8.33 1afoA7 GLN 63 HA -0.00 0.20 0.85 -0.75 4.36 4.65 1afoA7 GLN 63 HB2 0.02 0.01 0.01 -0.04 2.15 2.15 1afoA7 GLN 63 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 1afoA7 GLN 63 HG2 -0.04 -0.00 0.05 -0.04 2.40 2.37 1afoA7 GLN 63 HG3 -0.03 -0.01 0.19 -0.04 2.39 2.49 1afoA7 GLN 63 HE21 -0.05 -0.04 -0.00 -0.04 6.97 6.84 1afoA7 GLN 63 HE22 -0.07 0.03 -0.03 -0.04 7.69 7.58 1afoA7 LEU 64 H 0.03 0.20 -0.28 -0.55 8.37 7.78 1afoA7 LEU 64 HA 0.08 0.20 0.73 -0.75 4.35 4.60 1afoA7 LEU 64 HB2 0.02 0.03 -0.05 -0.04 1.64 1.60 1afoA7 LEU 64 HB3 0.04 0.02 0.09 -0.04 1.64 1.75 1afoA7 LEU 64 HG 0.03 0.04 0.02 -0.04 1.64 1.68 1afoA7 LEU 64 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 1afoA7 LEU 64 HD23 0.06 0.01 -0.18 -0.04 0.89 0.74 1afoA7 ALA 65 H 0.04 0.13 -0.33 -0.55 8.40 7.69 1afoA7 ALA 65 HA 0.03 0.07 0.33 -0.75 4.34 4.01 1afoA7 ALA 65 HB3 0.08 0.02 -0.02 -0.04 1.41 1.44 1afoA7 HIS 66 H 0.09 0.06 -0.80 -0.55 8.41 7.22 1afoA7 HIS 66 HA -0.01 -0.02 0.26 -0.75 4.63 4.11 1afoA7 HIS 66 HB2 -0.03 0.06 -0.48 -0.04 3.26 2.77 1afoA7 HIS 66 HB3 -0.08 0.01 0.26 -0.04 3.20 3.35 1afoA7 HIS 66 HD2 0.02 0.00 -0.00 -0.04 6.97 6.94 1afoA7 HIS 66 HE1 0.05 -0.05 -0.02 -0.04 7.75 7.68 1afoA7 HIS 67 H -0.08 0.68 0.12 -0.55 8.41 8.59 1afoA7 HIS 67 HA -0.56 -0.03 0.29 -0.75 4.63 3.58 1afoA7 HIS 67 HB2 -0.14 -0.08 -0.66 -0.04 3.26 2.34 1afoA7 HIS 67 HB3 -0.15 0.18 0.08 -0.04 3.20 3.26 1afoA7 HIS 67 HD2 -0.11 -0.03 -0.07 -0.04 6.97 6.72 1afoA7 HIS 67 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65 1afoA7 PHE 68 H -0.03 0.08 0.12 -0.55 8.34 7.96 1afoA7 PHE 68 HA -0.01 0.22 0.82 -0.75 4.62 4.89 1afoA7 PHE 68 HB2 0.02 0.01 0.02 -0.04 3.15 3.17 1afoA7 PHE 68 HB3 0.00 -0.11 0.14 -0.04 3.06 3.05 1afoA7 PHE 68 HD2 -0.02 0.06 -0.06 -0.04 7.28 7.22 1afoA7 PHE 68 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 1afoA7 PHE 68 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 1afoA7 SER 69 H 0.18 0.08 0.11 -0.55 8.46 8.28 1afoA7 SER 69 HA 0.05 -0.03 0.37 -0.75 4.49 4.12 1afoA7 SER 69 HB2 0.10 0.16 -0.20 -0.04 3.95 3.97 1afoA7 SER 69 HB3 0.04 -0.01 0.17 -0.04 3.93 4.09 1afoA7 GLU 70 H 0.02 0.10 0.03 -0.55 8.60 8.20 1afoA7 GLU 70 HA -0.04 0.21 0.76 -0.75 4.29 4.48 1afoA7 GLU 70 HB2 -0.09 -0.01 -0.08 -0.04 2.09 1.86 1afoA7 GLU 70 HB3 -0.07 0.19 -0.22 -0.04 1.99 1.84 1afoA7 GLU 70 HG2 -0.02 -0.17 -0.02 -0.04 2.34 2.08 1afoA7 GLU 70 HG3 -0.11 -0.01 -0.16 -0.04 2.34 2.02 1afoA7 PRO 71 HA -0.02 0.05 0.43 -0.51 4.44 4.39 1afoA7 PRO 71 HB2 -0.04 -0.22 0.07 -0.04 2.28 2.04 1afoA7 PRO 71 HB3 -0.03 0.08 0.11 -0.04 2.02 2.15 1afoA7 PRO 71 HG2 -0.08 0.04 0.11 -0.04 2.03 2.05 1afoA7 PRO 71 HG3 -0.05 0.10 0.09 -0.04 2.03 2.14 1afoA7 PRO 71 HD2 -0.08 0.17 0.19 -0.04 3.68 3.92 1afoA7 PRO 71 HD3 -0.05 0.24 0.17 -0.04 3.65 3.97 1afoA7 GLU 72 H -0.01 0.18 0.25 -0.55 8.60 8.48 1afoA7 GLU 72 HA -0.01 0.13 0.42 -0.75 4.29 4.08 1afoA7 GLU 72 HB2 0.00 -0.08 0.18 -0.04 2.09 2.15 1afoA7 GLU 72 HB3 0.01 0.06 0.09 -0.04 1.99 2.10 1afoA7 GLU 72 HG2 0.00 0.06 0.09 -0.04 2.34 2.45 1afoA7 GLU 72 HG3 -0.00 0.10 0.19 -0.04 2.34 2.59 1afoA7 ILE 73 H 0.00 0.13 0.00 -0.55 8.25 7.83 1afoA7 ILE 73 HA 0.02 0.06 0.36 -0.75 4.18 3.86 1afoA7 ILE 73 HB 0.01 0.03 0.13 -0.04 1.89 2.01 1afoA7 ILE 73 HG12 0.02 0.04 -0.05 -0.04 1.49 1.46 1afoA7 ILE 73 HG13 0.03 -0.03 -0.00 -0.04 1.21 1.17 1afoA7 ILE 73 HG23 0.00 0.00 -0.06 -0.04 0.93 0.84 1afoA7 ILE 73 HD13 0.02 0.01 0.03 -0.04 0.88 0.89 1afoA7 THR 74 H -0.01 0.02 -0.45 -0.55 8.28 7.29 1afoA7 THR 74 HA 0.02 0.03 0.37 -0.75 4.39 4.06 1afoA7 THR 74 HB -0.17 0.04 0.02 -0.04 4.32 4.16 1afoA7 THR 74 HG23 -0.04 -0.02 0.04 -0.04 1.22 1.16 1afoA7 LEU 75 H -0.04 0.51 -0.12 -0.55 8.37 8.18 1afoA7 LEU 75 HA -0.02 0.05 0.51 -0.75 4.35 4.14 1afoA7 LEU 75 HB2 -0.07 0.09 0.08 -0.04 1.64 1.70 1afoA7 LEU 75 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 1afoA7 LEU 75 HG -0.09 0.03 0.02 -0.04 1.64 1.56 1afoA7 LEU 75 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.76 1afoA7 LEU 75 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1afoA7 ILE 76 H 0.03 0.81 0.07 -0.55 8.25 8.61 1afoA7 ILE 76 HA 0.06 0.01 0.40 -0.75 4.18 3.89 1afoA7 ILE 76 HB 0.04 0.00 0.10 -0.04 1.89 1.99 1afoA7 ILE 76 HG12 0.03 0.00 0.02 -0.04 1.49 1.50 1afoA7 ILE 76 HG13 0.03 0.10 0.06 -0.04 1.21 1.36 1afoA7 ILE 76 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.85 1afoA7 ILE 76 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.69 1afoA7 ILE 77 H 0.08 0.68 -0.10 -0.55 8.25 8.35 1afoA7 ILE 77 HA 0.06 -0.02 0.41 -0.75 4.18 3.87 1afoA7 ILE 77 HB 0.09 -0.05 0.05 -0.04 1.89 1.93 1afoA7 ILE 77 HG12 0.14 0.23 0.28 -0.04 1.49 2.10 1afoA7 ILE 77 HG13 0.38 0.02 0.03 -0.04 1.21 1.60 1afoA7 ILE 77 HG23 0.05 -0.00 0.07 -0.04 0.93 1.01 1afoA7 ILE 77 HD13 0.13 -0.05 -0.03 -0.04 0.88 0.89 1afoA7 PHE 78 H 0.31 0.49 -0.23 -0.55 8.34 8.35 1afoA7 PHE 78 HA 0.01 -0.04 0.42 -0.75 4.62 4.25 1afoA7 PHE 78 HB2 0.01 0.21 0.32 -0.04 3.15 3.65 1afoA7 PHE 78 HB3 0.02 -0.04 0.01 -0.04 3.06 3.01 1afoA7 PHE 78 HD2 0.01 0.01 0.04 -0.04 7.28 7.29 1afoA7 PHE 78 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1afoA7 PHE 78 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1afoA7 GLY 79 H 0.17 0.81 -0.07 -0.55 8.43 8.79 1afoA7 GLY 79 HA2 0.08 -0.03 0.41 -0.51 4.01 3.97 1afoA7 GLY 79 HA3 0.08 0.04 0.34 -0.51 4.01 3.96 1afoA7 VAL 80 H 0.05 0.62 -0.10 -0.55 8.24 8.26 1afoA7 VAL 80 HA 0.01 -0.03 0.42 -0.75 4.13 3.78 1afoA7 VAL 80 HB 0.02 0.14 0.21 -0.04 2.12 2.45 1afoA7 VAL 80 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1afoA7 VAL 80 HG23 0.02 -0.03 0.05 -0.04 0.95 0.96 1afoA7 MET 81 H -0.02 0.62 -0.10 -0.55 8.47 8.42 1afoA7 MET 81 HA -0.06 -0.04 0.42 -0.75 4.52 4.09 1afoA7 MET 81 HB2 -0.22 0.16 0.24 -0.04 2.15 2.28 1afoA7 MET 81 HB3 -0.19 -0.06 0.04 -0.04 2.03 1.77 1afoA7 MET 81 HG2 -0.06 -0.02 0.07 -0.04 2.63 2.58 1afoA7 MET 81 HG3 -0.16 -0.02 -0.00 -0.04 2.56 2.34 1afoA7 MET 81 HE3 -0.05 -0.00 -0.00 -0.04 2.10 2.00 1afoA7 ALA 82 H -0.05 0.81 -0.06 -0.55 8.40 8.56 1afoA7 ALA 82 HA -0.04 -0.05 0.42 -0.75 4.34 3.91 1afoA7 ALA 82 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1afoA7 GLY 83 H -0.00 0.76 -0.06 -0.55 8.43 8.58 1afoA7 GLY 83 HA2 -0.00 -0.04 0.41 -0.51 4.01 3.87 1afoA7 GLY 83 HA3 0.00 0.05 0.36 -0.51 4.01 3.90 1afoA7 VAL 84 H -0.02 0.58 -0.10 -0.55 8.24 8.15 1afoA7 VAL 84 HA -0.01 -0.03 0.42 -0.75 4.13 3.76 1afoA7 VAL 84 HB -0.03 0.15 0.22 -0.04 2.12 2.42 1afoA7 VAL 84 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.88 1afoA7 VAL 84 HG23 -0.01 0.03 0.08 -0.04 0.95 1.00 1afoA7 ILE 85 H -0.03 0.64 -0.08 -0.55 8.25 8.23 1afoA7 ILE 85 HA -0.02 -0.04 0.42 -0.75 4.18 3.79 1afoA7 ILE 85 HB -0.03 0.14 0.22 -0.04 1.89 2.17 1afoA7 ILE 85 HG12 -0.04 -0.06 0.04 -0.04 1.49 1.38 1afoA7 ILE 85 HG13 -0.05 0.08 0.11 -0.04 1.21 1.31 1afoA7 ILE 85 HG23 -0.02 -0.03 -0.05 -0.04 0.93 0.78 1afoA7 ILE 85 HD13 -0.08 -0.04 -0.11 -0.04 0.88 0.61 1afoA7 GLY 86 H -0.01 0.81 -0.04 -0.55 8.43 8.64 1afoA7 GLY 86 HA2 -0.01 -0.04 0.42 -0.51 4.01 3.86 1afoA7 GLY 86 HA3 -0.01 0.05 0.35 -0.51 4.01 3.89 1afoA7 THR 87 H -0.00 0.67 -0.09 -0.55 8.28 8.31 1afoA7 THR 87 HA 0.00 -0.03 0.42 -0.75 4.39 4.03 1afoA7 THR 87 HB -0.00 0.15 0.21 -0.04 4.32 4.63 1afoA7 THR 87 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.13 1afoA7 ILE 88 H -0.00 0.59 -0.11 -0.55 8.25 8.18 1afoA7 ILE 88 HA 0.01 -0.03 0.42 -0.75 4.18 3.82 1afoA7 ILE 88 HB -0.00 0.17 0.24 -0.04 1.89 2.26 1afoA7 ILE 88 HG12 -0.00 -0.06 0.06 -0.04 1.49 1.45 1afoA7 ILE 88 HG13 -0.01 0.19 0.10 -0.04 1.21 1.45 1afoA7 ILE 88 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1afoA7 ILE 88 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.79 1afoA7 LEU 89 H 0.00 0.71 -0.07 -0.55 8.37 8.46 1afoA7 LEU 89 HA 0.02 -0.04 0.42 -0.75 4.35 4.00 1afoA7 LEU 89 HB2 -0.00 -0.06 0.10 -0.04 1.64 1.63 1afoA7 LEU 89 HB3 -0.01 0.15 0.21 -0.04 1.64 1.96 1afoA7 LEU 89 HG -0.02 0.11 -0.05 -0.04 1.64 1.64 1afoA7 LEU 89 HD13 -0.03 -0.04 -0.22 -0.04 0.93 0.60 1afoA7 LEU 89 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 1afoA7 LEU 90 H 0.01 0.78 -0.07 -0.55 8.37 8.55 1afoA7 LEU 90 HA 0.06 -0.04 0.42 -0.75 4.35 4.03 1afoA7 LEU 90 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 1afoA7 LEU 90 HB3 0.03 0.02 0.08 -0.04 1.64 1.72 1afoA7 LEU 90 HG 0.01 -0.02 0.06 -0.04 1.64 1.64 1afoA7 LEU 90 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1afoA7 LEU 90 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.90 1afoA7 ILE 91 H 0.03 0.71 -0.08 -0.55 8.25 8.36 1afoA7 ILE 91 HA 0.03 -0.04 0.42 -0.75 4.18 3.84 1afoA7 ILE 91 HB 0.02 0.16 0.22 -0.04 1.89 2.25 1afoA7 ILE 91 HG12 0.02 -0.07 0.05 -0.04 1.49 1.45 1afoA7 ILE 91 HG13 0.02 0.29 0.10 -0.04 1.21 1.57 1afoA7 ILE 91 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.83 1afoA7 ILE 91 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 1afoA7 SER 92 H 0.04 0.63 -0.10 -0.55 8.46 8.49 1afoA7 SER 92 HA 0.03 -0.03 0.41 -0.75 4.49 4.14 1afoA7 SER 92 HB2 0.06 0.18 0.25 -0.04 3.95 4.39 1afoA7 SER 92 HB3 0.05 -0.06 0.03 -0.04 3.93 3.91 1afoA7 TYR 93 H 0.16 0.64 -0.09 -0.55 8.29 8.46 1afoA7 TYR 93 HA -0.00 -0.04 0.40 -0.75 4.56 4.17 1afoA7 TYR 93 HB2 -0.00 0.05 0.15 -0.04 3.06 3.23 1afoA7 TYR 93 HB3 -0.00 0.07 0.14 -0.04 2.98 3.15 1afoA7 TYR 93 HD2 -0.00 0.01 -0.02 -0.04 7.15 7.10 1afoA7 TYR 93 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.78 1afoA7 GLY 94 H 0.11 0.76 -0.04 -0.55 8.43 8.71 1afoA7 GLY 94 HA2 -0.02 -0.03 0.41 -0.51 4.01 3.85 1afoA7 GLY 94 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 1afoA7 ILE 95 H 0.00 0.80 -0.06 -0.55 8.25 8.44 1afoA7 ILE 95 HA -0.02 -0.04 0.41 -0.75 4.18 3.78 1afoA7 ILE 95 HB -0.00 0.14 0.24 -0.04 1.89 2.23 1afoA7 ILE 95 HG12 0.00 0.03 0.04 -0.04 1.49 1.52 1afoA7 ILE 95 HG13 -0.00 -0.05 0.01 -0.04 1.21 1.12 1afoA7 ILE 95 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1afoA7 ILE 95 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.85 1afoA7 ARG 96 H -0.06 0.67 -0.10 -0.55 8.46 8.41 1afoA7 ARG 96 HA -0.06 -0.03 0.37 -0.75 4.34 3.86 1afoA7 ARG 96 HB2 -0.20 0.16 0.22 -0.04 1.90 2.04 1afoA7 ARG 96 HB3 -0.15 -0.07 -0.02 -0.04 1.80 1.52 1afoA7 ARG 96 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.55 1afoA7 ARG 96 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 1afoA7 ARG 96 HD2 0.03 -0.08 -0.05 -0.04 3.22 3.08 1afoA7 ARG 96 HD3 0.02 0.30 -0.20 -0.04 3.22 3.30 1afoA7 ARG 97 H -0.21 0.60 -0.13 -0.55 8.46 8.16 1afoA7 ARG 97 HA -0.14 -0.09 0.28 -0.75 4.34 3.64 1afoA7 ARG 97 HB2 -0.24 -0.07 0.08 -0.04 1.90 1.63 1afoA7 ARG 97 HB3 -0.11 0.12 0.18 -0.04 1.80 1.95 1afoA7 ARG 97 HG2 -0.07 0.08 -0.10 -0.04 1.67 1.53 1afoA7 ARG 97 HG3 -0.07 -0.10 -0.03 -0.04 1.67 1.43 1afoA7 ARG 97 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1afoA7 ARG 97 HD3 -0.04 0.09 -0.31 -0.04 3.22 2.92 1afoA7 LEU 98 H -0.06 0.56 -0.11 -0.55 8.37 8.21 1afoA7 LEU 98 HA -0.03 0.01 0.42 -0.75 4.35 3.99 1afoA7 LEU 98 HB2 -0.03 0.11 0.23 -0.04 1.64 1.90 1afoA7 LEU 98 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.52 1afoA7 LEU 98 HG -0.02 -0.01 0.05 -0.04 1.64 1.61 1afoA7 LEU 98 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1afoA7 LEU 98 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.86 1afoA7 ILE 99 H -0.04 0.52 -0.12 -0.55 8.25 8.06 1afoA7 ILE 99 HA -0.02 -0.03 0.49 -0.75 4.18 3.86 1afoA7 ILE 99 HB -0.02 -0.11 0.11 -0.04 1.89 1.82 1afoA7 ILE 99 HG12 -0.05 0.23 0.32 -0.04 1.49 1.96 1afoA7 ILE 99 HG13 -0.04 0.09 -0.08 -0.04 1.21 1.13 1afoA7 ILE 99 HG23 -0.02 -0.05 0.02 -0.04 0.93 0.84 1afoA7 ILE 99 HD13 -0.03 -0.07 -0.04 -0.04 0.88 0.71 1afoA7 LYS 100 H -0.05 0.31 -0.59 -0.55 8.42 7.53 1afoA7 LYS 100 HA -0.03 0.07 0.87 -0.75 4.32 4.48 1afoA7 LYS 100 HB2 -0.07 0.27 0.01 -0.04 1.87 2.04 1afoA7 LYS 100 HB3 -0.06 -0.18 0.11 -0.04 1.79 1.63 1afoA7 LYS 100 HG2 -0.03 0.03 0.10 -0.04 1.46 1.52 1afoA7 LYS 100 HG3 -0.03 -0.01 -0.07 -0.04 1.46 1.31 1afoA7 LYS 100 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 1afoA7 LYS 100 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.60 1afoA7 LYS 100 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 1afoA7 LYS 100 HE3 -0.02 -0.10 0.10 -0.04 2.99 2.92 1afoA7 LYS 101 H -0.03 0.01 0.07 -0.55 8.42 7.91 1afoA7 LYS 101 HA -0.02 -0.04 0.22 -0.75 4.32 3.72 1afoA7 LYS 101 HB2 -0.05 0.20 -0.38 -0.04 1.87 1.60 1afoA7 LYS 101 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.80 1afoA7 LYS 101 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 1afoA7 LYS 101 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.39 1afoA7 LYS 101 HD2 -0.06 0.03 -0.04 -0.04 1.69 1.58 1afoA7 LYS 101 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 1afoA7 LYS 101 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1afoA7 LYS 101 HE3 -0.10 0.07 -0.13 -0.04 2.99 2.79