============================================================================= 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 -14.093 -5.261 16.663 -99.200 -91.000 HIS 6 0.900 -21.040 -5.506 12.473 -99.200 -91.000 PHE 7 1.000 -20.877 -11.858 7.931 -99.200 -91.000 PHE 17 1.000 -11.368 3.148 4.137 -99.200 -91.000 TYR 32 0.840 10.946 2.963 13.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afoA20 VAL 62 HA 0.01 -0.14 0.15 -0.75 4.13 3.40 1afoA20 VAL 62 HB 0.07 -0.01 0.03 -0.04 2.12 2.17 1afoA20 VAL 62 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 1afoA20 VAL 62 HG23 0.03 -0.06 -0.02 -0.04 0.95 0.86 1afoA20 GLN 63 H -0.01 -0.00 0.01 -0.55 8.47 7.92 1afoA20 GLN 63 HA -0.06 -0.10 0.33 -0.75 4.36 3.77 1afoA20 GLN 63 HB2 -0.00 -0.07 -0.40 -0.04 2.15 1.63 1afoA20 GLN 63 HB3 -0.02 0.17 0.37 -0.04 2.02 2.50 1afoA20 GLN 63 HG2 -0.05 -0.05 -0.04 -0.04 2.40 2.21 1afoA20 GLN 63 HG3 -0.05 0.01 -0.04 -0.04 2.39 2.27 1afoA20 GLN 63 HE21 -0.20 -0.01 -0.08 -0.04 6.97 6.64 1afoA20 GLN 63 HE22 -0.42 -0.04 -0.37 -0.04 7.69 6.82 1afoA20 LEU 64 H -0.03 0.01 0.01 -0.55 8.37 7.82 1afoA20 LEU 64 HA -0.02 0.29 0.89 -0.75 4.35 4.76 1afoA20 LEU 64 HB2 0.03 -0.08 0.09 -0.04 1.64 1.65 1afoA20 LEU 64 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 1afoA20 LEU 64 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 1afoA20 LEU 64 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1afoA20 LEU 64 HD23 0.00 -0.04 -0.52 -0.04 0.89 0.29 1afoA20 ALA 65 H 0.08 0.10 0.14 -0.55 8.40 8.18 1afoA20 ALA 65 HA 0.01 0.22 0.94 -0.75 4.34 4.76 1afoA20 ALA 65 HB3 0.07 0.02 -0.00 -0.04 1.41 1.46 1afoA20 HIS 66 H 0.08 0.16 0.10 -0.55 8.41 8.20 1afoA20 HIS 66 HA -0.00 0.02 0.45 -0.75 4.63 4.34 1afoA20 HIS 66 HB2 0.04 -0.02 0.19 -0.04 3.26 3.44 1afoA20 HIS 66 HB3 0.03 0.03 0.01 -0.04 3.20 3.22 1afoA20 HIS 66 HD2 0.02 0.01 0.02 -0.04 6.97 6.98 1afoA20 HIS 66 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1afoA20 HIS 67 H -0.11 0.21 0.23 -0.55 8.41 8.20 1afoA20 HIS 67 HA 0.12 0.07 0.44 -0.75 4.63 4.50 1afoA20 HIS 67 HB2 0.09 -0.14 0.20 -0.04 3.26 3.37 1afoA20 HIS 67 HB3 0.07 0.14 -0.30 -0.04 3.20 3.06 1afoA20 HIS 67 HD2 0.18 -0.22 0.08 -0.04 6.97 6.97 1afoA20 HIS 67 HE1 0.01 -0.13 0.07 -0.04 7.75 7.66 1afoA20 PHE 68 H 0.58 0.09 0.13 -0.55 8.34 8.58 1afoA20 PHE 68 HA 0.02 0.07 0.39 -0.75 4.62 4.34 1afoA20 PHE 68 HB2 0.17 0.01 0.15 -0.04 3.15 3.44 1afoA20 PHE 68 HB3 0.15 -0.02 -0.08 -0.04 3.06 3.07 1afoA20 PHE 68 HD2 0.04 0.00 -0.03 -0.04 7.28 7.25 1afoA20 PHE 68 HE2 0.02 0.02 -0.00 -0.04 7.38 7.37 1afoA20 PHE 68 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1afoA20 SER 69 H -0.70 0.14 0.07 -0.55 8.46 7.43 1afoA20 SER 69 HA -0.19 0.18 0.82 -0.75 4.49 4.55 1afoA20 SER 69 HB2 -0.22 0.04 0.05 -0.04 3.95 3.78 1afoA20 SER 69 HB3 -0.26 -0.02 0.17 -0.04 3.93 3.77 1afoA20 GLU 70 H 0.03 0.26 -0.09 -0.55 8.60 8.25 1afoA20 GLU 70 HA 0.05 0.05 0.40 -0.75 4.29 4.04 1afoA20 GLU 70 HB2 0.12 0.03 0.14 -0.04 2.09 2.33 1afoA20 GLU 70 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 1afoA20 GLU 70 HG2 0.18 -0.03 -0.02 -0.04 2.34 2.43 1afoA20 GLU 70 HG3 0.11 0.03 0.01 -0.04 2.34 2.45 1afoA20 PRO 71 HA -0.06 0.05 0.35 -0.51 4.44 4.27 1afoA20 PRO 71 HB2 -0.13 -0.03 0.17 -0.04 2.28 2.25 1afoA20 PRO 71 HB3 -0.11 0.06 0.10 -0.04 2.02 2.03 1afoA20 PRO 71 HG2 -0.08 0.06 0.06 -0.04 2.03 2.03 1afoA20 PRO 71 HG3 -0.05 0.08 0.07 -0.04 2.03 2.09 1afoA20 PRO 71 HD2 -0.05 0.01 0.04 -0.04 3.68 3.65 1afoA20 PRO 71 HD3 0.01 0.13 0.15 -0.04 3.65 3.91 1afoA20 GLU 72 H -0.05 0.52 0.48 -0.55 8.60 9.00 1afoA20 GLU 72 HA -0.07 0.14 0.39 -0.75 4.29 3.99 1afoA20 GLU 72 HB2 -0.03 -0.15 0.32 -0.04 2.09 2.18 1afoA20 GLU 72 HB3 -0.04 0.02 0.14 -0.04 1.99 2.07 1afoA20 GLU 72 HG2 -0.05 -0.03 0.11 -0.04 2.34 2.34 1afoA20 GLU 72 HG3 -0.07 0.20 0.11 -0.04 2.34 2.54 1afoA20 ILE 73 H -0.04 0.21 0.13 -0.55 8.25 8.01 1afoA20 ILE 73 HA -0.02 0.04 0.38 -0.75 4.18 3.82 1afoA20 ILE 73 HB -0.01 0.05 0.09 -0.04 1.89 1.98 1afoA20 ILE 73 HG12 -0.04 -0.17 -0.04 -0.04 1.49 1.20 1afoA20 ILE 73 HG13 -0.03 0.04 -0.37 -0.04 1.21 0.81 1afoA20 ILE 73 HG23 -0.02 0.02 0.11 -0.04 0.93 1.01 1afoA20 ILE 73 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.84 1afoA20 THR 74 H -0.08 -0.01 -0.73 -0.55 8.28 6.91 1afoA20 THR 74 HA -0.20 0.05 0.31 -0.75 4.39 3.80 1afoA20 THR 74 HB -0.26 0.10 -0.05 -0.04 4.32 4.08 1afoA20 THR 74 HG23 -0.21 0.02 0.02 -0.04 1.22 1.00 1afoA20 LEU 75 H -0.11 0.64 -0.16 -0.55 8.37 8.20 1afoA20 LEU 75 HA -0.05 0.04 0.59 -0.75 4.35 4.17 1afoA20 LEU 75 HB2 -0.08 0.22 0.20 -0.04 1.64 1.94 1afoA20 LEU 75 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 1afoA20 LEU 75 HG -0.04 -0.02 0.03 -0.04 1.64 1.58 1afoA20 LEU 75 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1afoA20 LEU 75 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 1afoA20 ILE 76 H -0.03 0.61 0.06 -0.55 8.25 8.34 1afoA20 ILE 76 HA 0.01 0.02 0.39 -0.75 4.18 3.86 1afoA20 ILE 76 HB -0.01 -0.06 0.11 -0.04 1.89 1.90 1afoA20 ILE 76 HG12 -0.02 0.01 0.01 -0.04 1.49 1.46 1afoA20 ILE 76 HG13 -0.03 0.12 0.02 -0.04 1.21 1.28 1afoA20 ILE 76 HG23 0.00 0.00 -0.05 -0.04 0.93 0.84 1afoA20 ILE 76 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.67 1afoA20 ILE 77 H 0.02 0.82 -0.04 -0.55 8.25 8.49 1afoA20 ILE 77 HA 0.06 -0.02 0.40 -0.75 4.18 3.87 1afoA20 ILE 77 HB 0.04 -0.03 0.11 -0.04 1.89 1.96 1afoA20 ILE 77 HG12 0.14 0.01 -0.09 -0.04 1.49 1.51 1afoA20 ILE 77 HG13 0.07 -0.04 0.07 -0.04 1.21 1.26 1afoA20 ILE 77 HG23 0.14 0.05 0.02 -0.04 0.93 1.09 1afoA20 ILE 77 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 1afoA20 PHE 78 H 0.22 0.43 -0.29 -0.55 8.34 8.15 1afoA20 PHE 78 HA -0.01 -0.03 0.41 -0.75 4.62 4.24 1afoA20 PHE 78 HB2 -0.01 0.17 0.34 -0.04 3.15 3.61 1afoA20 PHE 78 HB3 -0.01 -0.06 0.01 -0.04 3.06 2.97 1afoA20 PHE 78 HD2 -0.01 -0.06 -0.01 -0.04 7.28 7.16 1afoA20 PHE 78 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.32 1afoA20 PHE 78 HZ -0.00 -0.00 0.01 -0.04 7.32 7.28 1afoA20 GLY 79 H 0.14 0.85 -0.08 -0.55 8.43 8.79 1afoA20 GLY 79 HA2 0.05 -0.03 0.40 -0.51 4.01 3.92 1afoA20 GLY 79 HA3 0.05 0.04 0.33 -0.51 4.01 3.92 1afoA20 VAL 80 H 0.05 0.63 -0.11 -0.55 8.24 8.26 1afoA20 VAL 80 HA 0.01 -0.03 0.41 -0.75 4.13 3.78 1afoA20 VAL 80 HB 0.03 0.12 0.19 -0.04 2.12 2.43 1afoA20 VAL 80 HG13 0.01 -0.03 0.01 -0.04 0.97 0.92 1afoA20 VAL 80 HG23 0.02 -0.03 0.05 -0.04 0.95 0.95 1afoA20 MET 81 H 0.03 0.60 -0.11 -0.55 8.47 8.43 1afoA20 MET 81 HA -0.02 -0.03 0.42 -0.75 4.52 4.13 1afoA20 MET 81 HB2 -0.12 0.16 0.21 -0.04 2.15 2.36 1afoA20 MET 81 HB3 -0.10 -0.06 0.06 -0.04 2.03 1.88 1afoA20 MET 81 HG2 -0.02 -0.06 0.04 -0.04 2.63 2.56 1afoA20 MET 81 HG3 0.02 0.11 0.12 -0.04 2.56 2.77 1afoA20 MET 81 HE3 -0.19 -0.01 0.00 -0.04 2.10 1.86 1afoA20 ALA 82 H -0.03 0.77 -0.07 -0.55 8.40 8.52 1afoA20 ALA 82 HA -0.05 -0.04 0.42 -0.75 4.34 3.91 1afoA20 ALA 82 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 1afoA20 GLY 83 H -0.00 0.78 -0.07 -0.55 8.43 8.59 1afoA20 GLY 83 HA2 -0.00 -0.04 0.41 -0.51 4.01 3.87 1afoA20 GLY 83 HA3 0.00 0.04 0.35 -0.51 4.01 3.90 1afoA20 VAL 84 H -0.01 0.57 -0.11 -0.55 8.24 8.14 1afoA20 VAL 84 HA -0.00 -0.03 0.42 -0.75 4.13 3.75 1afoA20 VAL 84 HB -0.02 0.17 0.22 -0.04 2.12 2.45 1afoA20 VAL 84 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 1afoA20 VAL 84 HG23 -0.00 0.04 0.07 -0.04 0.95 1.02 1afoA20 ILE 85 H -0.02 0.59 -0.09 -0.55 8.25 8.17 1afoA20 ILE 85 HA -0.02 -0.04 0.42 -0.75 4.18 3.79 1afoA20 ILE 85 HB -0.03 0.13 0.20 -0.04 1.89 2.16 1afoA20 ILE 85 HG12 -0.04 -0.07 0.05 -0.04 1.49 1.39 1afoA20 ILE 85 HG13 -0.04 0.35 0.12 -0.04 1.21 1.59 1afoA20 ILE 85 HG23 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1afoA20 ILE 85 HD13 -0.08 -0.03 -0.04 -0.04 0.88 0.70 1afoA20 GLY 86 H -0.01 0.75 -0.06 -0.55 8.43 8.57 1afoA20 GLY 86 HA2 0.01 -0.04 0.41 -0.51 4.01 3.88 1afoA20 GLY 86 HA3 0.01 0.05 0.35 -0.51 4.01 3.90 1afoA20 THR 87 H 0.00 0.67 -0.09 -0.55 8.28 8.31 1afoA20 THR 87 HA 0.01 -0.04 0.42 -0.75 4.39 4.03 1afoA20 THR 87 HB 0.00 0.18 0.23 -0.04 4.32 4.69 1afoA20 THR 87 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 1afoA20 ILE 88 H 0.00 0.59 -0.11 -0.55 8.25 8.18 1afoA20 ILE 88 HA 0.01 -0.04 0.42 -0.75 4.18 3.81 1afoA20 ILE 88 HB -0.00 0.16 0.21 -0.04 1.89 2.22 1afoA20 ILE 88 HG12 -0.00 -0.07 0.06 -0.04 1.49 1.43 1afoA20 ILE 88 HG13 -0.00 0.31 0.13 -0.04 1.21 1.61 1afoA20 ILE 88 HG23 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1afoA20 ILE 88 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 1afoA20 LEU 89 H 0.01 0.64 -0.09 -0.55 8.37 8.38 1afoA20 LEU 89 HA 0.01 -0.04 0.42 -0.75 4.35 3.99 1afoA20 LEU 89 HB2 0.02 -0.06 0.11 -0.04 1.64 1.67 1afoA20 LEU 89 HB3 0.02 0.15 0.22 -0.04 1.64 1.99 1afoA20 LEU 89 HG 0.07 0.09 -0.10 -0.04 1.64 1.66 1afoA20 LEU 89 HD13 0.17 -0.04 -0.13 -0.04 0.93 0.89 1afoA20 LEU 89 HD23 0.05 -0.02 0.02 -0.04 0.89 0.89 1afoA20 LEU 90 H 0.04 0.69 -0.08 -0.55 8.37 8.47 1afoA20 LEU 90 HA 0.11 -0.03 0.42 -0.75 4.35 4.09 1afoA20 LEU 90 HB2 0.03 0.16 0.24 -0.04 1.64 2.02 1afoA20 LEU 90 HB3 0.03 -0.04 0.00 -0.04 1.64 1.58 1afoA20 LEU 90 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 1afoA20 LEU 90 HD13 0.03 0.04 0.02 -0.04 0.93 0.98 1afoA20 LEU 90 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1afoA20 ILE 91 H 0.03 0.63 -0.09 -0.55 8.25 8.27 1afoA20 ILE 91 HA 0.03 -0.04 0.42 -0.75 4.18 3.84 1afoA20 ILE 91 HB 0.01 0.14 0.21 -0.04 1.89 2.21 1afoA20 ILE 91 HG12 0.01 -0.07 0.05 -0.04 1.49 1.44 1afoA20 ILE 91 HG13 0.02 0.25 0.14 -0.04 1.21 1.57 1afoA20 ILE 91 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 1afoA20 ILE 91 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1afoA20 SER 92 H 0.03 0.61 -0.09 -0.55 8.46 8.46 1afoA20 SER 92 HA -0.00 -0.03 0.42 -0.75 4.49 4.12 1afoA20 SER 92 HB2 -0.04 -0.07 0.10 -0.04 3.95 3.90 1afoA20 SER 92 HB3 -0.01 0.08 0.18 -0.04 3.93 4.14 1afoA20 TYR 93 H 0.12 0.65 -0.09 -0.55 8.29 8.42 1afoA20 TYR 93 HA -0.00 -0.03 0.41 -0.75 4.56 4.18 1afoA20 TYR 93 HB2 -0.00 0.13 0.20 -0.04 3.06 3.34 1afoA20 TYR 93 HB3 -0.00 0.01 0.05 -0.04 2.98 2.99 1afoA20 TYR 93 HD2 -0.00 -0.01 0.03 -0.04 7.15 7.12 1afoA20 TYR 93 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1afoA20 GLY 94 H 0.13 0.77 -0.04 -0.55 8.43 8.74 1afoA20 GLY 94 HA2 0.07 -0.03 0.42 -0.51 4.01 3.95 1afoA20 GLY 94 HA3 0.05 0.02 0.35 -0.51 4.01 3.92 1afoA20 ILE 95 H 0.04 0.74 -0.05 -0.55 8.25 8.43 1afoA20 ILE 95 HA 0.02 -0.03 0.42 -0.75 4.18 3.83 1afoA20 ILE 95 HB 0.01 0.10 0.17 -0.04 1.89 2.13 1afoA20 ILE 95 HG12 0.00 -0.02 0.00 -0.04 1.49 1.43 1afoA20 ILE 95 HG13 0.01 -0.03 0.09 -0.04 1.21 1.24 1afoA20 ILE 95 HG23 -0.00 0.04 -0.02 -0.04 0.93 0.91 1afoA20 ILE 95 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1afoA20 ARG 96 H 0.03 0.62 -0.11 -0.55 8.46 8.44 1afoA20 ARG 96 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 1afoA20 ARG 96 HB2 0.03 0.17 0.22 -0.04 1.90 2.27 1afoA20 ARG 96 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.69 1afoA20 ARG 96 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.56 1afoA20 ARG 96 HG3 -0.06 0.14 0.08 -0.04 1.67 1.80 1afoA20 ARG 96 HD2 -0.23 -0.00 -0.00 -0.04 3.22 2.94 1afoA20 ARG 96 HD3 -0.13 -0.05 -0.01 -0.04 3.22 2.99 1afoA20 ARG 97 H 0.10 0.62 -0.10 -0.55 8.46 8.53 1afoA20 ARG 97 HA 0.06 -0.02 0.42 -0.75 4.34 4.04 1afoA20 ARG 97 HB2 0.09 0.09 0.20 -0.04 1.90 2.23 1afoA20 ARG 97 HB3 0.04 -0.00 0.04 -0.04 1.80 1.83 1afoA20 ARG 97 HG2 0.03 0.05 0.05 -0.04 1.67 1.75 1afoA20 ARG 97 HG3 0.07 -0.05 0.04 -0.04 1.67 1.68 1afoA20 ARG 97 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1afoA20 ARG 97 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.17 1afoA20 LEU 98 H 0.03 0.56 -0.08 -0.55 8.37 8.33 1afoA20 LEU 98 HA 0.01 -0.01 0.42 -0.75 4.35 4.01 1afoA20 LEU 98 HB2 0.01 -0.10 0.10 -0.04 1.64 1.61 1afoA20 LEU 98 HB3 0.02 0.09 0.19 -0.04 1.64 1.89 1afoA20 LEU 98 HG 0.01 0.10 0.07 -0.04 1.64 1.79 1afoA20 LEU 98 HD13 0.01 -0.04 -0.22 -0.04 0.93 0.63 1afoA20 LEU 98 HD23 0.01 -0.05 0.03 -0.04 0.89 0.84 1afoA20 ILE 99 H 0.02 0.51 -0.13 -0.55 8.25 8.10 1afoA20 ILE 99 HA 0.01 -0.02 0.49 -0.75 4.18 3.90 1afoA20 ILE 99 HB 0.00 -0.11 0.11 -0.04 1.89 1.85 1afoA20 ILE 99 HG12 0.01 0.19 0.23 -0.04 1.49 1.88 1afoA20 ILE 99 HG13 0.01 0.25 -0.07 -0.04 1.21 1.36 1afoA20 ILE 99 HG23 0.00 0.02 0.03 -0.04 0.93 0.94 1afoA20 ILE 99 HD13 -0.01 -0.06 -0.02 -0.04 0.88 0.75 1afoA20 LYS 100 H 0.02 0.35 -0.48 -0.55 8.42 7.75 1afoA20 LYS 100 HA 0.01 -0.02 0.87 -0.75 4.32 4.43 1afoA20 LYS 100 HB2 0.02 0.08 -0.01 -0.04 1.87 1.92 1afoA20 LYS 100 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 1afoA20 LYS 100 HG2 0.02 -0.11 0.04 -0.04 1.46 1.37 1afoA20 LYS 100 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 1afoA20 LYS 100 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 1afoA20 LYS 100 HD3 0.05 0.01 -0.08 -0.04 1.68 1.61 1afoA20 LYS 100 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.89 1afoA20 LYS 100 HE3 0.02 0.10 -0.16 -0.04 2.99 2.91 1afoA20 LYS 101 H 0.01 0.04 0.07 -0.55 8.42 7.98 1afoA20 LYS 101 HA 0.01 0.22 0.59 -0.75 4.32 4.39 1afoA20 LYS 101 HB2 0.01 -0.06 0.04 -0.04 1.87 1.81 1afoA20 LYS 101 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1afoA20 LYS 101 HG2 0.01 -0.04 -0.15 -0.04 1.46 1.23 1afoA20 LYS 101 HG3 0.01 0.38 -1.02 -0.04 1.46 0.79 1afoA20 LYS 101 HD2 0.01 0.32 -0.36 -0.04 1.69 1.61 1afoA20 LYS 101 HD3 0.01 -0.11 -0.01 -0.04 1.68 1.53 1afoA20 LYS 101 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 1afoA20 LYS 101 HE3 0.00 0.06 -0.04 -0.04 2.99 2.98