============================================================================= 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 -20.111 5.179 -2.328 -99.200 -91.000 HIS 6 0.900 -26.029 4.458 1.907 -99.200 -91.000 PHE 7 1.000 -25.566 1.894 -5.112 -99.200 -91.000 PHE 17 1.000 -11.241 2.446 4.210 -99.200 -91.000 TYR 32 0.840 12.724 2.313 12.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afoA19 VAL 62 HA -0.28 -0.05 0.18 -0.75 4.13 3.23 1afoA19 VAL 62 HB -0.13 -0.02 0.07 -0.04 2.12 1.99 1afoA19 VAL 62 HG13 -0.06 -0.01 0.03 -0.04 0.97 0.90 1afoA19 VAL 62 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.83 1afoA19 GLN 63 H -0.13 0.06 0.09 -0.55 8.47 7.94 1afoA19 GLN 63 HA 0.01 0.10 0.56 -0.75 4.36 4.28 1afoA19 GLN 63 HB2 0.08 0.02 0.07 -0.04 2.15 2.28 1afoA19 GLN 63 HB3 0.12 0.02 0.09 -0.04 2.02 2.21 1afoA19 GLN 63 HG2 0.31 0.01 0.02 -0.04 2.40 2.70 1afoA19 GLN 63 HG3 0.06 -0.06 0.06 -0.04 2.39 2.40 1afoA19 GLN 63 HE21 0.14 -0.03 -0.10 -0.04 6.97 6.93 1afoA19 GLN 63 HE22 0.18 -0.03 -0.17 -0.04 7.69 7.63 1afoA19 LEU 64 H 0.01 0.17 0.20 -0.55 8.37 8.20 1afoA19 LEU 64 HA -0.06 0.17 0.94 -0.75 4.35 4.65 1afoA19 LEU 64 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 1afoA19 LEU 64 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.52 1afoA19 LEU 64 HG -0.06 0.13 -0.14 -0.04 1.64 1.53 1afoA19 LEU 64 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 1afoA19 LEU 64 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.77 1afoA19 ALA 65 H -0.16 0.13 0.15 -0.55 8.40 7.97 1afoA19 ALA 65 HA 0.02 0.04 0.32 -0.75 4.34 3.97 1afoA19 ALA 65 HB3 0.06 0.01 -0.02 -0.04 1.41 1.41 1afoA19 HIS 66 H -0.03 0.09 0.15 -0.55 8.41 8.08 1afoA19 HIS 66 HA 0.13 0.21 0.97 -0.75 4.63 5.18 1afoA19 HIS 66 HB2 0.02 0.01 0.08 -0.04 3.26 3.32 1afoA19 HIS 66 HB3 0.12 -0.05 -0.02 -0.04 3.20 3.21 1afoA19 HIS 66 HD2 0.31 -0.02 0.02 -0.04 6.97 7.23 1afoA19 HIS 66 HE1 0.07 0.02 -0.08 -0.04 7.75 7.72 1afoA19 HIS 67 H 0.09 0.19 0.07 -0.55 8.41 8.21 1afoA19 HIS 67 HA -0.04 0.26 0.84 -0.75 4.63 4.94 1afoA19 HIS 67 HB2 -0.30 0.00 0.12 -0.04 3.26 3.04 1afoA19 HIS 67 HB3 -0.13 0.03 0.14 -0.04 3.20 3.20 1afoA19 HIS 67 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.83 1afoA19 HIS 67 HE1 -0.07 0.07 -0.20 -0.04 7.75 7.51 1afoA19 PHE 68 H 0.21 0.09 -0.20 -0.55 8.34 7.88 1afoA19 PHE 68 HA 0.07 0.15 0.84 -0.75 4.62 4.94 1afoA19 PHE 68 HB2 0.11 -0.04 0.15 -0.04 3.15 3.33 1afoA19 PHE 68 HB3 0.06 0.02 0.06 -0.04 3.06 3.16 1afoA19 PHE 68 HD2 0.14 -0.01 0.03 -0.04 7.28 7.40 1afoA19 PHE 68 HE2 0.05 0.02 0.00 -0.04 7.38 7.41 1afoA19 PHE 68 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 1afoA19 SER 69 H 0.10 0.20 0.06 -0.55 8.46 8.27 1afoA19 SER 69 HA 0.06 0.02 0.32 -0.75 4.49 4.14 1afoA19 SER 69 HB2 0.09 0.27 0.26 -0.04 3.95 4.53 1afoA19 SER 69 HB3 0.06 -0.12 0.22 -0.04 3.93 4.05 1afoA19 GLU 70 H 0.04 0.06 0.18 -0.55 8.60 8.33 1afoA19 GLU 70 HA 0.01 0.23 0.65 -0.75 4.29 4.43 1afoA19 GLU 70 HB2 0.00 0.08 0.04 -0.04 2.09 2.17 1afoA19 GLU 70 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1afoA19 GLU 70 HG2 0.02 -0.11 0.16 -0.04 2.34 2.37 1afoA19 GLU 70 HG3 0.01 -0.00 -0.19 -0.04 2.34 2.12 1afoA19 PRO 71 HA 0.01 0.07 0.33 -0.51 4.44 4.34 1afoA19 PRO 71 HB2 -0.04 -0.02 0.25 -0.04 2.28 2.43 1afoA19 PRO 71 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 1afoA19 PRO 71 HG2 -0.04 0.05 0.09 -0.04 2.03 2.08 1afoA19 PRO 71 HG3 -0.04 0.12 0.09 -0.04 2.03 2.16 1afoA19 PRO 71 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 1afoA19 PRO 71 HD3 -0.01 0.25 0.22 -0.04 3.65 4.06 1afoA19 GLU 72 H 0.02 1.02 0.22 -0.55 8.60 9.30 1afoA19 GLU 72 HA 0.01 0.14 0.50 -0.75 4.29 4.18 1afoA19 GLU 72 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1afoA19 GLU 72 HB3 0.01 -0.13 0.25 -0.04 1.99 2.08 1afoA19 GLU 72 HG2 0.01 -0.03 -0.08 -0.04 2.34 2.20 1afoA19 GLU 72 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1afoA19 ILE 73 H 0.01 0.23 0.14 -0.55 8.25 8.08 1afoA19 ILE 73 HA 0.02 0.07 0.38 -0.75 4.18 3.89 1afoA19 ILE 73 HB 0.00 0.03 0.15 -0.04 1.89 2.04 1afoA19 ILE 73 HG12 -0.01 0.05 0.00 -0.04 1.49 1.49 1afoA19 ILE 73 HG13 0.00 -0.04 0.11 -0.04 1.21 1.24 1afoA19 ILE 73 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 1afoA19 ILE 73 HD13 0.00 0.01 0.04 -0.04 0.88 0.88 1afoA19 THR 74 H 0.02 -0.01 -0.76 -0.55 8.28 6.99 1afoA19 THR 74 HA 0.10 0.08 0.38 -0.75 4.39 4.19 1afoA19 THR 74 HB 0.02 -0.01 0.02 -0.04 4.32 4.30 1afoA19 THR 74 HG23 0.11 0.02 -0.07 -0.04 1.22 1.25 1afoA19 LEU 75 H 0.03 0.49 -0.16 -0.55 8.37 8.18 1afoA19 LEU 75 HA 0.05 0.03 0.48 -0.75 4.35 4.16 1afoA19 LEU 75 HB2 0.01 0.20 0.32 -0.04 1.64 2.12 1afoA19 LEU 75 HB3 0.02 -0.05 0.01 -0.04 1.64 1.57 1afoA19 LEU 75 HG -0.06 0.05 0.11 -0.04 1.64 1.70 1afoA19 LEU 75 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.88 1afoA19 LEU 75 HD23 -0.09 -0.01 0.06 -0.04 0.89 0.81 1afoA19 ILE 76 H 0.04 0.57 -0.06 -0.55 8.25 8.25 1afoA19 ILE 76 HA 0.04 0.02 0.38 -0.75 4.18 3.86 1afoA19 ILE 76 HB 0.02 0.01 0.14 -0.04 1.89 2.03 1afoA19 ILE 76 HG12 0.02 0.00 0.03 -0.04 1.49 1.50 1afoA19 ILE 76 HG13 0.02 0.05 0.02 -0.04 1.21 1.26 1afoA19 ILE 76 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1afoA19 ILE 76 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 1afoA19 ILE 77 H 0.06 0.62 -0.22 -0.55 8.25 8.15 1afoA19 ILE 77 HA -0.00 -0.03 0.40 -0.75 4.18 3.80 1afoA19 ILE 77 HB 0.06 0.15 0.24 -0.04 1.89 2.30 1afoA19 ILE 77 HG12 0.00 -0.02 0.08 -0.04 1.49 1.52 1afoA19 ILE 77 HG13 -0.01 -0.05 0.01 -0.04 1.21 1.12 1afoA19 ILE 77 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.65 1afoA19 ILE 77 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.82 1afoA19 PHE 78 H 0.26 0.66 -0.13 -0.55 8.34 8.58 1afoA19 PHE 78 HA -0.01 -0.03 0.42 -0.75 4.62 4.25 1afoA19 PHE 78 HB2 -0.01 0.12 0.29 -0.04 3.15 3.50 1afoA19 PHE 78 HB3 -0.01 -0.03 0.01 -0.04 3.06 3.00 1afoA19 PHE 78 HD2 -0.01 0.10 0.04 -0.04 7.28 7.38 1afoA19 PHE 78 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 1afoA19 PHE 78 HZ -0.00 -0.03 0.02 -0.04 7.32 7.27 1afoA19 GLY 79 H 0.14 0.79 -0.05 -0.55 8.43 8.77 1afoA19 GLY 79 HA2 0.07 -0.02 0.42 -0.51 4.01 3.97 1afoA19 GLY 79 HA3 0.05 0.04 0.34 -0.51 4.01 3.93 1afoA19 VAL 80 H 0.03 0.66 -0.10 -0.55 8.24 8.27 1afoA19 VAL 80 HA 0.00 -0.04 0.41 -0.75 4.13 3.76 1afoA19 VAL 80 HB -0.02 0.13 0.20 -0.04 2.12 2.39 1afoA19 VAL 80 HG13 -0.01 -0.03 -0.00 -0.04 0.97 0.88 1afoA19 VAL 80 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 1afoA19 MET 81 H -0.04 0.69 -0.08 -0.55 8.47 8.49 1afoA19 MET 81 HA -0.06 -0.04 0.42 -0.75 4.52 4.09 1afoA19 MET 81 HB2 -0.17 0.15 0.23 -0.04 2.15 2.32 1afoA19 MET 81 HB3 -0.13 -0.07 0.05 -0.04 2.03 1.84 1afoA19 MET 81 HG2 -0.13 -0.06 0.04 -0.04 2.63 2.44 1afoA19 MET 81 HG3 -0.12 0.09 0.10 -0.04 2.56 2.59 1afoA19 MET 81 HE3 -0.23 -0.01 -0.01 -0.04 2.10 1.81 1afoA19 ALA 82 H 0.00 0.72 -0.08 -0.55 8.40 8.49 1afoA19 ALA 82 HA 0.01 -0.04 0.42 -0.75 4.34 3.97 1afoA19 ALA 82 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1afoA19 GLY 83 H 0.01 0.72 -0.07 -0.55 8.43 8.54 1afoA19 GLY 83 HA2 0.00 -0.04 0.42 -0.51 4.01 3.88 1afoA19 GLY 83 HA3 0.00 0.04 0.35 -0.51 4.01 3.90 1afoA19 VAL 84 H -0.01 0.64 -0.09 -0.55 8.24 8.23 1afoA19 VAL 84 HA -0.01 -0.04 0.42 -0.75 4.13 3.75 1afoA19 VAL 84 HB -0.02 0.17 0.23 -0.04 2.12 2.45 1afoA19 VAL 84 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.86 1afoA19 VAL 84 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94 1afoA19 ILE 85 H -0.01 0.65 -0.08 -0.55 8.25 8.26 1afoA19 ILE 85 HA -0.00 -0.04 0.42 -0.75 4.18 3.80 1afoA19 ILE 85 HB -0.00 0.16 0.24 -0.04 1.89 2.24 1afoA19 ILE 85 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 1afoA19 ILE 85 HG13 -0.01 -0.05 0.06 -0.04 1.21 1.15 1afoA19 ILE 85 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.80 1afoA19 ILE 85 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 1afoA19 GLY 86 H 0.00 0.72 -0.07 -0.55 8.43 8.54 1afoA19 GLY 86 HA2 0.00 -0.04 0.42 -0.51 4.01 3.88 1afoA19 GLY 86 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 1afoA19 THR 87 H 0.00 0.68 -0.07 -0.55 8.28 8.34 1afoA19 THR 87 HA 0.01 -0.03 0.42 -0.75 4.39 4.03 1afoA19 THR 87 HB 0.00 0.15 0.22 -0.04 4.32 4.65 1afoA19 THR 87 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 1afoA19 ILE 88 H 0.00 0.63 -0.09 -0.55 8.25 8.25 1afoA19 ILE 88 HA 0.01 -0.04 0.42 -0.75 4.18 3.82 1afoA19 ILE 88 HB 0.00 0.16 0.23 -0.04 1.89 2.25 1afoA19 ILE 88 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 1afoA19 ILE 88 HG13 0.00 0.11 0.11 -0.04 1.21 1.39 1afoA19 ILE 88 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 1afoA19 ILE 88 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.77 1afoA19 LEU 89 H 0.01 0.71 -0.07 -0.55 8.37 8.47 1afoA19 LEU 89 HA 0.03 -0.04 0.42 -0.75 4.35 4.01 1afoA19 LEU 89 HB2 0.02 -0.06 0.11 -0.04 1.64 1.66 1afoA19 LEU 89 HB3 0.01 0.17 0.23 -0.04 1.64 2.00 1afoA19 LEU 89 HG 0.00 0.08 -0.15 -0.04 1.64 1.54 1afoA19 LEU 89 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.80 1afoA19 LEU 89 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1afoA19 LEU 90 H 0.02 0.72 -0.07 -0.55 8.37 8.49 1afoA19 LEU 90 HA 0.05 -0.03 0.42 -0.75 4.35 4.03 1afoA19 LEU 90 HB2 0.02 0.17 0.24 -0.04 1.64 2.02 1afoA19 LEU 90 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 1afoA19 LEU 90 HG -0.02 -0.05 0.06 -0.04 1.64 1.59 1afoA19 LEU 90 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.82 1afoA19 LEU 90 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.84 1afoA19 ILE 91 H 0.03 0.63 -0.10 -0.55 8.25 8.27 1afoA19 ILE 91 HA 0.04 -0.04 0.42 -0.75 4.18 3.84 1afoA19 ILE 91 HB 0.02 0.17 0.22 -0.04 1.89 2.26 1afoA19 ILE 91 HG12 0.02 -0.07 0.05 -0.04 1.49 1.45 1afoA19 ILE 91 HG13 0.02 0.22 0.11 -0.04 1.21 1.52 1afoA19 ILE 91 HG23 0.01 -0.04 -0.04 -0.04 0.93 0.82 1afoA19 ILE 91 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1afoA19 SER 92 H 0.04 0.63 -0.09 -0.55 8.46 8.50 1afoA19 SER 92 HA 0.02 -0.04 0.41 -0.75 4.49 4.13 1afoA19 SER 92 HB2 0.05 0.16 0.24 -0.04 3.95 4.35 1afoA19 SER 92 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 1afoA19 TYR 93 H 0.15 0.62 -0.10 -0.55 8.29 8.42 1afoA19 TYR 93 HA 0.00 -0.03 0.42 -0.75 4.56 4.20 1afoA19 TYR 93 HB2 0.00 0.00 0.14 -0.04 3.06 3.16 1afoA19 TYR 93 HB3 0.00 0.11 0.19 -0.04 2.98 3.24 1afoA19 TYR 93 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 1afoA19 TYR 93 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.79 1afoA19 GLY 94 H 0.13 0.70 -0.05 -0.55 8.43 8.66 1afoA19 GLY 94 HA2 0.01 -0.02 0.41 -0.51 4.01 3.89 1afoA19 GLY 94 HA3 0.04 0.02 0.34 -0.51 4.01 3.90 1afoA19 ILE 95 H -0.00 0.76 -0.03 -0.55 8.25 8.43 1afoA19 ILE 95 HA -0.03 -0.03 0.41 -0.75 4.18 3.78 1afoA19 ILE 95 HB -0.01 -0.03 0.11 -0.04 1.89 1.92 1afoA19 ILE 95 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.35 1afoA19 ILE 95 HG13 -0.03 -0.05 -0.10 -0.04 1.21 0.99 1afoA19 ILE 95 HG23 -0.01 0.05 0.22 -0.04 0.93 1.14 1afoA19 ILE 95 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.82 1afoA19 ARG 96 H -0.08 0.64 -0.12 -0.55 8.46 8.35 1afoA19 ARG 96 HA -0.07 -0.05 0.39 -0.75 4.34 3.86 1afoA19 ARG 96 HB2 -0.27 0.11 0.16 -0.04 1.90 1.87 1afoA19 ARG 96 HB3 -0.11 -0.07 0.06 -0.04 1.80 1.64 1afoA19 ARG 96 HG2 -0.05 -0.08 0.13 -0.04 1.67 1.62 1afoA19 ARG 96 HG3 -0.06 0.07 -0.02 -0.04 1.67 1.62 1afoA19 ARG 96 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 1afoA19 ARG 96 HD3 -0.02 -0.05 0.00 -0.04 3.22 3.11 1afoA19 ARG 97 H -0.27 0.61 -0.12 -0.55 8.46 8.13 1afoA19 ARG 97 HA -0.17 0.10 0.35 -0.75 4.34 3.88 1afoA19 ARG 97 HB2 -0.36 0.01 0.12 -0.04 1.90 1.63 1afoA19 ARG 97 HB3 -0.11 0.03 0.12 -0.04 1.80 1.80 1afoA19 ARG 97 HG2 -0.08 0.19 0.01 -0.04 1.67 1.75 1afoA19 ARG 97 HG3 -0.08 -0.07 0.01 -0.04 1.67 1.50 1afoA19 ARG 97 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.07 1afoA19 ARG 97 HD3 -0.02 -0.04 -0.17 -0.04 3.22 2.94 1afoA19 LEU 98 H -0.07 0.59 -0.14 -0.55 8.37 8.19 1afoA19 LEU 98 HA -0.03 -0.05 0.33 -0.75 4.35 3.84 1afoA19 LEU 98 HB2 -0.02 -0.09 0.08 -0.04 1.64 1.57 1afoA19 LEU 98 HB3 -0.03 0.15 0.19 -0.04 1.64 1.90 1afoA19 LEU 98 HG -0.03 0.08 -0.21 -0.04 1.64 1.45 1afoA19 LEU 98 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 1afoA19 LEU 98 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 1afoA19 ILE 99 H -0.05 0.57 -0.16 -0.55 8.25 8.06 1afoA19 ILE 99 HA -0.02 -0.02 0.50 -0.75 4.18 3.87 1afoA19 ILE 99 HB -0.03 -0.09 0.06 -0.04 1.89 1.79 1afoA19 ILE 99 HG12 -0.06 0.24 0.36 -0.04 1.49 2.00 1afoA19 ILE 99 HG13 -0.05 0.11 0.08 -0.04 1.21 1.31 1afoA19 ILE 99 HG23 -0.02 -0.05 0.01 -0.04 0.93 0.83 1afoA19 ILE 99 HD13 -0.03 -0.05 -0.03 -0.04 0.88 0.72 1afoA19 LYS 100 H -0.06 0.87 -0.12 -0.55 8.42 8.55 1afoA19 LYS 100 HA -0.03 0.03 0.74 -0.75 4.32 4.30 1afoA19 LYS 100 HB2 -0.06 -0.01 0.09 -0.04 1.87 1.85 1afoA19 LYS 100 HB3 -0.07 -0.01 0.21 -0.04 1.79 1.88 1afoA19 LYS 100 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 1afoA19 LYS 100 HG3 -0.03 -0.08 0.02 -0.04 1.46 1.33 1afoA19 LYS 100 HD2 -0.03 0.09 0.04 -0.04 1.69 1.75 1afoA19 LYS 100 HD3 -0.02 -0.07 0.00 -0.04 1.68 1.55 1afoA19 LYS 100 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.87 1afoA19 LYS 100 HE3 -0.06 0.04 0.03 -0.04 2.99 2.97 1afoA19 LYS 101 H -0.03 0.28 -0.41 -0.55 8.42 7.71 1afoA19 LYS 101 HA -0.02 -0.01 0.17 -0.75 4.32 3.71 1afoA19 LYS 101 HB2 -0.02 -0.02 -0.46 -0.04 1.87 1.33 1afoA19 LYS 101 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 1afoA19 LYS 101 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1afoA19 LYS 101 HG3 -0.01 0.03 0.04 -0.04 1.46 1.47 1afoA19 LYS 101 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 1afoA19 LYS 101 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 1afoA19 LYS 101 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1afoA19 LYS 101 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95