============================================================================= 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 -22.817 10.765 7.926 -99.200 -91.000 HIS 6 0.900 -17.771 5.264 5.782 -99.200 -91.000 PHE 7 1.000 -25.471 1.190 1.955 -99.200 -91.000 PHE 17 1.000 -10.539 3.136 4.997 -99.200 -91.000 TYR 32 0.840 13.864 5.179 10.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afoA17 VAL 62 HA 0.17 -0.07 0.18 -0.75 4.13 3.66 1afoA17 VAL 62 HB 0.16 -0.00 0.06 -0.04 2.12 2.30 1afoA17 VAL 62 HG13 0.07 -0.00 0.08 -0.04 0.97 1.08 1afoA17 VAL 62 HG23 0.14 -0.01 -0.06 -0.04 0.95 0.99 1afoA17 GLN 63 H 0.14 0.22 0.15 -0.55 8.47 8.43 1afoA17 GLN 63 HA 0.05 0.06 0.40 -0.75 4.36 4.12 1afoA17 GLN 63 HB2 0.04 -0.06 0.07 -0.04 2.15 2.16 1afoA17 GLN 63 HB3 0.05 0.28 -0.21 -0.04 2.02 2.10 1afoA17 GLN 63 HG2 0.06 -0.20 -0.42 -0.04 2.40 1.79 1afoA17 GLN 63 HG3 0.05 0.04 -0.17 -0.04 2.39 2.27 1afoA17 GLN 63 HE21 0.07 -0.20 -0.02 -0.04 6.97 6.78 1afoA17 GLN 63 HE22 0.10 0.12 -0.02 -0.04 7.69 7.85 1afoA17 LEU 64 H 0.04 0.21 0.07 -0.55 8.37 8.13 1afoA17 LEU 64 HA 0.13 0.09 0.66 -0.75 4.35 4.48 1afoA17 LEU 64 HB2 0.02 -0.01 0.17 -0.04 1.64 1.77 1afoA17 LEU 64 HB3 0.01 0.05 0.28 -0.04 1.64 1.93 1afoA17 LEU 64 HG 0.01 -0.00 0.06 -0.04 1.64 1.66 1afoA17 LEU 64 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1afoA17 LEU 64 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 1afoA17 ALA 65 H 0.03 0.38 -0.14 -0.55 8.40 8.12 1afoA17 ALA 65 HA -0.08 0.23 0.88 -0.75 4.34 4.62 1afoA17 ALA 65 HB3 0.07 0.01 -0.05 -0.04 1.41 1.40 1afoA17 HIS 66 H -0.16 0.01 0.02 -0.55 8.41 7.74 1afoA17 HIS 66 HA -0.08 0.14 0.47 -0.75 4.63 4.41 1afoA17 HIS 66 HB2 -0.22 -0.05 -0.08 -0.04 3.26 2.87 1afoA17 HIS 66 HB3 -0.16 -0.02 0.21 -0.04 3.20 3.18 1afoA17 HIS 66 HD2 -0.03 -0.06 0.05 -0.04 6.97 6.89 1afoA17 HIS 66 HE1 -0.02 -0.05 0.02 -0.04 7.75 7.65 1afoA17 HIS 67 H 0.00 0.22 0.06 -0.55 8.41 8.15 1afoA17 HIS 67 HA 0.09 0.17 0.89 -0.75 4.63 5.02 1afoA17 HIS 67 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 1afoA17 HIS 67 HB3 0.02 -0.03 0.05 -0.04 3.20 3.20 1afoA17 HIS 67 HD2 -0.02 0.21 0.09 -0.04 6.97 7.21 1afoA17 HIS 67 HE1 0.02 0.00 0.02 -0.04 7.75 7.75 1afoA17 PHE 68 H 0.33 0.05 0.08 -0.55 8.34 8.24 1afoA17 PHE 68 HA 0.02 0.12 0.38 -0.75 4.62 4.39 1afoA17 PHE 68 HB2 0.03 -0.04 0.11 -0.04 3.15 3.21 1afoA17 PHE 68 HB3 0.01 0.06 0.09 -0.04 3.06 3.18 1afoA17 PHE 68 HD2 0.02 0.00 -0.04 -0.04 7.28 7.22 1afoA17 PHE 68 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1afoA17 PHE 68 HZ 0.01 0.02 0.00 -0.04 7.32 7.30 1afoA17 SER 69 H -0.07 0.12 0.11 -0.55 8.46 8.07 1afoA17 SER 69 HA -0.01 0.17 0.78 -0.75 4.49 4.67 1afoA17 SER 69 HB2 -0.17 -0.02 0.11 -0.04 3.95 3.83 1afoA17 SER 69 HB3 -0.05 0.03 -0.03 -0.04 3.93 3.83 1afoA17 GLU 70 H -0.00 0.15 0.10 -0.55 8.60 8.30 1afoA17 GLU 70 HA -0.01 0.05 0.31 -0.75 4.29 3.88 1afoA17 GLU 70 HB2 0.00 -0.02 -0.37 -0.04 2.09 1.66 1afoA17 GLU 70 HB3 0.01 -0.04 0.21 -0.04 1.99 2.13 1afoA17 GLU 70 HG2 -0.00 0.00 0.00 -0.04 2.34 2.30 1afoA17 GLU 70 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1afoA17 PRO 71 HA 0.02 0.05 0.25 -0.51 4.44 4.25 1afoA17 PRO 71 HB2 -0.14 -0.08 0.10 -0.04 2.28 2.12 1afoA17 PRO 71 HB3 -0.11 0.03 0.01 -0.04 2.02 1.91 1afoA17 PRO 71 HG2 -0.14 0.06 0.01 -0.04 2.03 1.91 1afoA17 PRO 71 HG3 -0.09 0.10 -0.06 -0.04 2.03 1.94 1afoA17 PRO 71 HD2 -0.04 0.11 0.08 -0.04 3.68 3.79 1afoA17 PRO 71 HD3 -0.00 0.14 -0.11 -0.04 3.65 3.63 1afoA17 GLU 72 H 0.02 0.35 0.35 -0.55 8.60 8.77 1afoA17 GLU 72 HA -0.00 0.13 0.41 -0.75 4.29 4.08 1afoA17 GLU 72 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1afoA17 GLU 72 HB3 0.01 0.12 0.17 -0.04 1.99 2.25 1afoA17 GLU 72 HG2 0.03 0.22 0.23 -0.04 2.34 2.78 1afoA17 GLU 72 HG3 0.02 -0.17 0.26 -0.04 2.34 2.40 1afoA17 ILE 73 H 0.01 0.21 0.13 -0.55 8.25 8.05 1afoA17 ILE 73 HA 0.01 0.06 0.35 -0.75 4.18 3.85 1afoA17 ILE 73 HB 0.01 0.04 0.16 -0.04 1.89 2.05 1afoA17 ILE 73 HG12 0.01 0.05 -0.02 -0.04 1.49 1.49 1afoA17 ILE 73 HG13 0.02 -0.04 0.10 -0.04 1.21 1.24 1afoA17 ILE 73 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.75 1afoA17 ILE 73 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 1afoA17 THR 74 H -0.02 -0.04 -0.81 -0.55 8.28 6.86 1afoA17 THR 74 HA 0.01 0.07 0.37 -0.75 4.39 4.08 1afoA17 THR 74 HB -0.22 0.10 -0.09 -0.04 4.32 4.08 1afoA17 THR 74 HG23 -0.12 0.01 0.01 -0.04 1.22 1.07 1afoA17 LEU 75 H -0.05 0.63 -0.10 -0.55 8.37 8.31 1afoA17 LEU 75 HA -0.04 0.01 0.50 -0.75 4.35 4.07 1afoA17 LEU 75 HB2 -0.05 0.26 0.23 -0.04 1.64 2.04 1afoA17 LEU 75 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.66 1afoA17 LEU 75 HG -0.05 -0.02 0.04 -0.04 1.64 1.57 1afoA17 LEU 75 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1afoA17 LEU 75 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 1afoA17 ILE 76 H 0.02 0.58 -0.04 -0.55 8.25 8.26 1afoA17 ILE 76 HA 0.03 0.02 0.38 -0.75 4.18 3.86 1afoA17 ILE 76 HB 0.02 0.01 0.08 -0.04 1.89 1.96 1afoA17 ILE 76 HG12 0.01 0.01 -0.00 -0.04 1.49 1.48 1afoA17 ILE 76 HG13 0.01 0.09 -0.02 -0.04 1.21 1.25 1afoA17 ILE 76 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.86 1afoA17 ILE 76 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 1afoA17 ILE 77 H 0.06 0.62 -0.21 -0.55 8.25 8.17 1afoA17 ILE 77 HA 0.04 -0.02 0.40 -0.75 4.18 3.84 1afoA17 ILE 77 HB 0.12 0.14 0.21 -0.04 1.89 2.32 1afoA17 ILE 77 HG12 0.03 -0.05 0.05 -0.04 1.49 1.48 1afoA17 ILE 77 HG13 0.04 0.07 0.13 -0.04 1.21 1.41 1afoA17 ILE 77 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 1afoA17 ILE 77 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.80 1afoA17 PHE 78 H 0.28 0.55 -0.21 -0.55 8.34 8.40 1afoA17 PHE 78 HA -0.01 -0.03 0.42 -0.75 4.62 4.24 1afoA17 PHE 78 HB2 -0.03 0.14 0.30 -0.04 3.15 3.53 1afoA17 PHE 78 HB3 -0.02 -0.04 0.00 -0.04 3.06 2.97 1afoA17 PHE 78 HD2 -0.03 0.01 0.02 -0.04 7.28 7.25 1afoA17 PHE 78 HE2 -0.02 -0.00 0.00 -0.04 7.38 7.32 1afoA17 PHE 78 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 1afoA17 GLY 79 H 0.13 0.81 -0.07 -0.55 8.43 8.75 1afoA17 GLY 79 HA2 0.05 -0.03 0.41 -0.51 4.01 3.93 1afoA17 GLY 79 HA3 0.05 0.04 0.34 -0.51 4.01 3.92 1afoA17 VAL 80 H 0.03 0.63 -0.11 -0.55 8.24 8.24 1afoA17 VAL 80 HA -0.00 -0.03 0.42 -0.75 4.13 3.76 1afoA17 VAL 80 HB 0.00 0.15 0.22 -0.04 2.12 2.45 1afoA17 VAL 80 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 1afoA17 VAL 80 HG23 0.01 -0.03 0.04 -0.04 0.95 0.93 1afoA17 MET 81 H -0.04 0.70 -0.08 -0.55 8.47 8.50 1afoA17 MET 81 HA -0.07 -0.04 0.42 -0.75 4.52 4.07 1afoA17 MET 81 HB2 -0.27 0.13 0.22 -0.04 2.15 2.19 1afoA17 MET 81 HB3 -0.20 -0.07 0.05 -0.04 2.03 1.77 1afoA17 MET 81 HG2 -0.07 -0.05 0.08 -0.04 2.63 2.56 1afoA17 MET 81 HG3 -0.15 -0.00 -0.09 -0.04 2.56 2.27 1afoA17 MET 81 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.01 1afoA17 ALA 82 H -0.07 0.83 -0.05 -0.55 8.40 8.57 1afoA17 ALA 82 HA -0.06 -0.04 0.42 -0.75 4.34 3.91 1afoA17 ALA 82 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 1afoA17 GLY 83 H -0.01 0.67 -0.07 -0.55 8.43 8.47 1afoA17 GLY 83 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.88 1afoA17 GLY 83 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 1afoA17 VAL 84 H -0.02 0.58 -0.12 -0.55 8.24 8.13 1afoA17 VAL 84 HA -0.01 -0.04 0.41 -0.75 4.13 3.74 1afoA17 VAL 84 HB -0.04 0.16 0.22 -0.04 2.12 2.42 1afoA17 VAL 84 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.86 1afoA17 VAL 84 HG23 -0.02 0.08 0.06 -0.04 0.95 1.03 1afoA17 ILE 85 H -0.04 0.72 -0.04 -0.55 8.25 8.35 1afoA17 ILE 85 HA -0.02 -0.03 0.42 -0.75 4.18 3.79 1afoA17 ILE 85 HB -0.05 0.12 0.16 -0.04 1.89 2.07 1afoA17 ILE 85 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 1afoA17 ILE 85 HG13 -0.02 -0.06 0.09 -0.04 1.21 1.18 1afoA17 ILE 85 HG23 -0.02 0.05 -0.01 -0.04 0.93 0.90 1afoA17 ILE 85 HD13 -0.05 -0.00 0.01 -0.04 0.88 0.79 1afoA17 GLY 86 H -0.02 0.66 -0.07 -0.55 8.43 8.45 1afoA17 GLY 86 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.89 1afoA17 GLY 86 HA3 -0.01 0.05 0.36 -0.51 4.01 3.90 1afoA17 THR 87 H -0.01 0.61 -0.10 -0.55 8.28 8.24 1afoA17 THR 87 HA -0.00 -0.03 0.42 -0.75 4.39 4.02 1afoA17 THR 87 HB -0.01 0.10 0.17 -0.04 4.32 4.55 1afoA17 THR 87 HG23 -0.00 -0.03 0.00 -0.04 1.22 1.15 1afoA17 ILE 88 H -0.01 0.73 -0.08 -0.55 8.25 8.35 1afoA17 ILE 88 HA 0.00 -0.04 0.42 -0.75 4.18 3.80 1afoA17 ILE 88 HB -0.01 0.15 0.23 -0.04 1.89 2.23 1afoA17 ILE 88 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.42 1afoA17 ILE 88 HG13 -0.01 0.33 0.07 -0.04 1.21 1.55 1afoA17 ILE 88 HG23 -0.00 -0.04 -0.04 -0.04 0.93 0.82 1afoA17 ILE 88 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 1afoA17 LEU 89 H 0.01 0.70 -0.08 -0.55 8.37 8.45 1afoA17 LEU 89 HA 0.03 -0.03 0.43 -0.75 4.35 4.02 1afoA17 LEU 89 HB2 0.03 -0.07 0.10 -0.04 1.64 1.67 1afoA17 LEU 89 HB3 0.01 0.11 0.18 -0.04 1.64 1.90 1afoA17 LEU 89 HG 0.01 0.19 0.19 -0.04 1.64 2.00 1afoA17 LEU 89 HD13 0.03 -0.04 -0.28 -0.04 0.93 0.61 1afoA17 LEU 89 HD23 0.00 -0.04 0.05 -0.04 0.89 0.87 1afoA17 LEU 90 H 0.01 0.60 -0.11 -0.55 8.37 8.33 1afoA17 LEU 90 HA 0.03 -0.03 0.42 -0.75 4.35 4.02 1afoA17 LEU 90 HB2 0.00 0.17 0.24 -0.04 1.64 2.02 1afoA17 LEU 90 HB3 0.00 -0.06 0.03 -0.04 1.64 1.57 1afoA17 LEU 90 HG -0.01 0.13 0.08 -0.04 1.64 1.80 1afoA17 LEU 90 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1afoA17 LEU 90 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 1afoA17 ILE 91 H 0.02 0.67 -0.07 -0.55 8.25 8.32 1afoA17 ILE 91 HA 0.03 -0.04 0.42 -0.75 4.18 3.84 1afoA17 ILE 91 HB 0.02 0.13 0.20 -0.04 1.89 2.20 1afoA17 ILE 91 HG12 0.01 -0.07 0.04 -0.04 1.49 1.43 1afoA17 ILE 91 HG13 0.01 0.32 0.13 -0.04 1.21 1.63 1afoA17 ILE 91 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.86 1afoA17 ILE 91 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1afoA17 SER 92 H 0.04 0.71 -0.07 -0.55 8.46 8.59 1afoA17 SER 92 HA 0.01 -0.03 0.42 -0.75 4.49 4.13 1afoA17 SER 92 HB2 0.03 -0.00 0.04 -0.04 3.95 3.97 1afoA17 SER 92 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 1afoA17 TYR 93 H 0.15 0.63 -0.10 -0.55 8.29 8.42 1afoA17 TYR 93 HA -0.00 -0.03 0.41 -0.75 4.56 4.18 1afoA17 TYR 93 HB2 -0.00 0.03 0.15 -0.04 3.06 3.19 1afoA17 TYR 93 HB3 -0.00 0.10 0.18 -0.04 2.98 3.22 1afoA17 TYR 93 HD2 -0.00 0.02 -0.22 -0.04 7.15 6.91 1afoA17 TYR 93 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 1afoA17 GLY 94 H 0.17 0.69 -0.06 -0.55 8.43 8.68 1afoA17 GLY 94 HA2 0.16 -0.03 0.41 -0.51 4.01 4.05 1afoA17 GLY 94 HA3 0.08 0.02 0.35 -0.51 4.01 3.96 1afoA17 ILE 95 H 0.04 0.76 -0.05 -0.55 8.25 8.45 1afoA17 ILE 95 HA 0.00 -0.03 0.42 -0.75 4.18 3.81 1afoA17 ILE 95 HB -0.00 0.13 0.23 -0.04 1.89 2.21 1afoA17 ILE 95 HG12 0.00 -0.05 0.03 -0.04 1.49 1.42 1afoA17 ILE 95 HG13 0.01 -0.05 0.05 -0.04 1.21 1.18 1afoA17 ILE 95 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.77 1afoA17 ILE 95 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1afoA17 ARG 96 H -0.05 0.69 -0.09 -0.55 8.46 8.46 1afoA17 ARG 96 HA -0.07 -0.04 0.39 -0.75 4.34 3.88 1afoA17 ARG 96 HB2 -0.14 0.05 0.14 -0.04 1.90 1.90 1afoA17 ARG 96 HB3 -0.31 0.08 0.14 -0.04 1.80 1.66 1afoA17 ARG 96 HG2 -0.20 -0.03 -0.03 -0.04 1.67 1.36 1afoA17 ARG 96 HG3 -0.11 -0.03 0.03 -0.04 1.67 1.52 1afoA17 ARG 96 HD2 -0.08 -0.03 -0.00 -0.04 3.22 3.07 1afoA17 ARG 96 HD3 -0.07 -0.01 0.02 -0.04 3.22 3.12 1afoA17 ARG 97 H -0.09 0.64 -0.09 -0.55 8.46 8.36 1afoA17 ARG 97 HA -0.05 -0.06 0.37 -0.75 4.34 3.84 1afoA17 ARG 97 HB2 0.08 0.01 0.13 -0.04 1.90 2.08 1afoA17 ARG 97 HB3 0.06 0.07 0.14 -0.04 1.80 2.02 1afoA17 ARG 97 HG2 0.03 0.07 -0.06 -0.04 1.67 1.67 1afoA17 ARG 97 HG3 0.07 -0.07 0.01 -0.04 1.67 1.64 1afoA17 ARG 97 HD2 0.09 0.01 -0.00 -0.04 3.22 3.28 1afoA17 ARG 97 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 1afoA17 LEU 98 H 0.00 0.55 -0.09 -0.55 8.37 8.28 1afoA17 LEU 98 HA 0.00 -0.03 0.41 -0.75 4.35 3.98 1afoA17 LEU 98 HB2 0.01 -0.10 0.11 -0.04 1.64 1.61 1afoA17 LEU 98 HB3 0.00 0.12 0.23 -0.04 1.64 1.95 1afoA17 LEU 98 HG -0.01 0.07 -0.21 -0.04 1.64 1.46 1afoA17 LEU 98 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1afoA17 LEU 98 HD23 0.00 -0.04 0.00 -0.04 0.89 0.81 1afoA17 ILE 99 H -0.02 0.50 -0.11 -0.55 8.25 8.07 1afoA17 ILE 99 HA -0.01 -0.04 0.48 -0.75 4.18 3.86 1afoA17 ILE 99 HB -0.02 -0.11 0.06 -0.04 1.89 1.79 1afoA17 ILE 99 HG12 -0.04 0.23 0.35 -0.04 1.49 2.00 1afoA17 ILE 99 HG13 -0.04 0.15 0.06 -0.04 1.21 1.33 1afoA17 ILE 99 HG23 -0.01 0.01 0.04 -0.04 0.93 0.92 1afoA17 ILE 99 HD13 -0.04 -0.06 -0.02 -0.04 0.88 0.71 1afoA17 LYS 100 H -0.03 0.53 -0.19 -0.55 8.42 8.17 1afoA17 LYS 100 HA -0.02 0.01 0.67 -0.75 4.32 4.22 1afoA17 LYS 100 HB2 -0.06 0.06 0.05 -0.04 1.87 1.87 1afoA17 LYS 100 HB3 -0.04 -0.04 -0.00 -0.04 1.79 1.66 1afoA17 LYS 100 HG2 -0.03 -0.09 0.07 -0.04 1.46 1.38 1afoA17 LYS 100 HG3 -0.03 0.00 0.08 -0.04 1.46 1.47 1afoA17 LYS 100 HD2 -0.05 -0.04 -0.00 -0.04 1.69 1.56 1afoA17 LYS 100 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.51 1afoA17 LYS 100 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1afoA17 LYS 100 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1afoA17 LYS 101 H -0.01 0.15 0.07 -0.55 8.42 8.08 1afoA17 LYS 101 HA -0.00 0.10 0.26 -0.75 4.32 3.92 1afoA17 LYS 101 HB2 -0.00 0.39 -0.11 -0.04 1.87 2.11 1afoA17 LYS 101 HB3 -0.00 -0.06 -0.13 -0.04 1.79 1.56 1afoA17 LYS 101 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1afoA17 LYS 101 HG3 0.00 -0.08 0.06 -0.04 1.46 1.40 1afoA17 LYS 101 HD2 0.00 -0.08 0.05 -0.04 1.69 1.63 1afoA17 LYS 101 HD3 0.00 0.21 0.11 -0.04 1.68 1.96 1afoA17 LYS 101 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 1afoA17 LYS 101 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93