============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 15 0.900 -22.158 -2.945 -0.651 -99.200 -91.000 TRP 19 1.040 -16.359 -1.518 -4.695 -99.200 -91.000 TRP6 19 1.020 -16.203 0.464 -3.358 -99.200 -91.000 PHE 25 1.000 -20.322 5.806 -13.457 -99.200 -91.000 PHE 26 1.000 -18.817 10.024 -10.742 -99.200 -91.000 TYR 30 0.840 -10.448 17.929 -14.592 -99.200 -91.000 PHE 32 1.000 -14.094 13.866 -6.548 -99.200 -91.000 PHE 33 1.000 -6.079 17.530 -6.360 -99.200 -91.000 HIS 35 0.900 -17.384 20.555 -6.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA2 SER 23 H 0.00 0.17 0.09 -0.55 8.46 8.17 2rlfA2 SER 23 HA 0.00 0.01 0.12 -0.75 4.49 3.86 2rlfA2 SER 23 HB2 0.00 -0.02 0.01 -0.04 3.95 3.89 2rlfA2 SER 23 HB3 0.00 -0.01 0.09 -0.04 3.93 3.98 2rlfA2 ASP 24 H 0.00 0.17 0.10 -0.55 8.40 8.12 2rlfA2 ASP 24 HA -0.00 0.00 0.39 -0.75 4.63 4.27 2rlfA2 ASP 24 HB2 -0.00 -0.05 0.20 -0.04 2.71 2.81 2rlfA2 ASP 24 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 2rlfA2 PRO 25 HA 0.00 0.11 0.34 -0.51 4.44 4.38 2rlfA2 PRO 25 HB2 0.00 0.03 -0.05 -0.04 2.28 2.22 2rlfA2 PRO 25 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 2rlfA2 PRO 25 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 2rlfA2 PRO 25 HG3 0.00 0.09 0.01 -0.04 2.03 2.09 2rlfA2 PRO 25 HD2 0.00 0.06 0.13 -0.04 3.68 3.83 2rlfA2 PRO 25 HD3 0.00 0.14 -0.24 -0.04 3.65 3.51 2rlfA2 LEU 26 H 0.00 0.08 -0.55 -0.55 8.37 7.36 2rlfA2 LEU 26 HA -0.00 0.06 0.32 -0.75 4.35 3.98 2rlfA2 LEU 26 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 2rlfA2 LEU 26 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 2rlfA2 LEU 26 HG -0.00 0.00 -0.13 -0.04 1.64 1.47 2rlfA2 LEU 26 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2rlfA2 LEU 26 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2rlfA2 VAL 27 H 0.00 0.35 -0.21 -0.55 8.24 7.84 2rlfA2 VAL 27 HA 0.00 0.05 0.48 -0.75 4.13 3.91 2rlfA2 VAL 27 HB 0.00 0.09 0.13 -0.04 2.12 2.30 2rlfA2 VAL 27 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 2rlfA2 VAL 27 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 2rlfA2 VAL 28 H 0.00 0.16 -0.11 -0.55 8.24 7.74 2rlfA2 VAL 28 HA 0.00 0.01 0.38 -0.75 4.13 3.77 2rlfA2 VAL 28 HB 0.00 0.09 0.22 -0.04 2.12 2.40 2rlfA2 VAL 28 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 2rlfA2 VAL 28 HG23 0.00 0.02 0.07 -0.04 0.95 1.00 2rlfA2 ALA 29 H 0.00 0.64 -0.16 -0.55 8.40 8.33 2rlfA2 ALA 29 HA 0.00 0.01 0.41 -0.75 4.34 4.01 2rlfA2 ALA 29 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2rlfA2 ALA 30 H 0.00 0.38 -0.29 -0.55 8.40 7.94 2rlfA2 ALA 30 HA 0.00 0.01 0.50 -0.75 4.34 4.10 2rlfA2 ALA 30 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 2rlfA2 SER 31 H 0.00 0.73 0.12 -0.55 8.46 8.78 2rlfA2 SER 31 HA 0.01 0.00 0.40 -0.75 4.49 4.14 2rlfA2 SER 31 HB2 0.01 0.08 0.10 -0.04 3.95 4.10 2rlfA2 SER 31 HB3 0.01 -0.03 0.07 -0.04 3.93 3.93 2rlfA2 ILE 32 H 0.01 0.48 -0.42 -0.55 8.25 7.77 2rlfA2 ILE 32 HA 0.02 0.02 0.54 -0.75 4.18 4.00 2rlfA2 ILE 32 HB 0.01 0.11 0.18 -0.04 1.89 2.15 2rlfA2 ILE 32 HG12 0.01 -0.04 0.03 -0.04 1.49 1.44 2rlfA2 ILE 32 HG13 0.01 0.02 0.03 -0.04 1.21 1.22 2rlfA2 ILE 32 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2rlfA2 ILE 32 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 2rlfA2 ILE 33 H 0.01 0.68 0.01 -0.55 8.25 8.41 2rlfA2 ILE 33 HA 0.02 -0.04 0.42 -0.75 4.18 3.83 2rlfA2 ILE 33 HB 0.01 0.14 0.28 -0.04 1.89 2.27 2rlfA2 ILE 33 HG12 0.00 -0.07 0.09 -0.04 1.49 1.47 2rlfA2 ILE 33 HG13 0.01 0.08 0.17 -0.04 1.21 1.43 2rlfA2 ILE 33 HG23 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2rlfA2 ILE 33 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 2rlfA2 GLY 34 H 0.02 0.47 -0.43 -0.55 8.43 7.95 2rlfA2 GLY 34 HA2 0.06 0.01 0.48 -0.51 4.01 4.06 2rlfA2 GLY 34 HA3 0.03 0.05 0.28 -0.51 4.01 3.87 2rlfA2 ILE 35 H 0.03 0.46 -0.03 -0.55 8.25 8.16 2rlfA2 ILE 35 HA 0.03 -0.02 0.42 -0.75 4.18 3.86 2rlfA2 ILE 35 HB 0.03 0.09 0.25 -0.04 1.89 2.21 2rlfA2 ILE 35 HG12 0.02 -0.06 0.08 -0.04 1.49 1.49 2rlfA2 ILE 35 HG13 0.02 0.19 0.18 -0.04 1.21 1.55 2rlfA2 ILE 35 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 2rlfA2 ILE 35 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2rlfA2 LEU 36 H 0.05 0.62 -0.32 -0.55 8.37 8.17 2rlfA2 LEU 36 HA 0.05 -0.00 0.42 -0.75 4.35 4.06 2rlfA2 LEU 36 HB2 0.05 0.15 0.16 -0.04 1.64 1.96 2rlfA2 LEU 36 HB3 0.08 -0.01 0.09 -0.04 1.64 1.76 2rlfA2 LEU 36 HG 0.03 -0.01 0.01 -0.04 1.64 1.62 2rlfA2 LEU 36 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2rlfA2 LEU 36 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2rlfA2 HIS 37 H 0.16 0.49 0.08 -0.55 8.41 8.59 2rlfA2 HIS 37 HA 0.07 -0.04 0.36 -0.75 4.63 4.28 2rlfA2 HIS 37 HB2 0.03 0.06 0.20 -0.04 3.26 3.51 2rlfA2 HIS 37 HB3 0.02 0.05 0.11 -0.04 3.20 3.34 2rlfA2 HIS 37 HD2 0.09 -0.02 0.07 -0.04 6.97 7.07 2rlfA2 HIS 37 HE1 -0.08 -0.00 -0.00 -0.04 7.75 7.62 2rlfA2 LEU 38 H 0.09 0.54 -0.45 -0.55 8.37 8.01 2rlfA2 LEU 38 HA -0.01 -0.03 0.42 -0.75 4.35 3.98 2rlfA2 LEU 38 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 2rlfA2 LEU 38 HB3 0.04 0.07 0.22 -0.04 1.64 1.93 2rlfA2 LEU 38 HG 0.05 -0.00 -0.21 -0.04 1.64 1.43 2rlfA2 LEU 38 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 2rlfA2 LEU 38 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2rlfA2 ILE 39 H 0.05 0.57 0.14 -0.55 8.25 8.46 2rlfA2 ILE 39 HA 0.05 -0.05 0.39 -0.75 4.18 3.81 2rlfA2 ILE 39 HB 0.04 0.18 0.25 -0.04 1.89 2.32 2rlfA2 ILE 39 HG12 0.02 -0.05 0.08 -0.04 1.49 1.51 2rlfA2 ILE 39 HG13 0.03 -0.02 0.13 -0.04 1.21 1.32 2rlfA2 ILE 39 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 2rlfA2 ILE 39 HD13 0.02 -0.00 0.02 -0.04 0.88 0.88 2rlfA2 LEU 40 H 0.06 0.77 -0.26 -0.55 8.37 8.39 2rlfA2 LEU 40 HA 0.03 -0.05 0.37 -0.75 4.35 3.95 2rlfA2 LEU 40 HB2 0.10 0.16 0.03 -0.04 1.64 1.88 2rlfA2 LEU 40 HB3 0.10 -0.01 -0.02 -0.04 1.64 1.68 2rlfA2 LEU 40 HG 0.05 -0.03 -0.01 -0.04 1.64 1.60 2rlfA2 LEU 40 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 2rlfA2 LEU 40 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2rlfA2 TRP 41 H 0.11 0.70 0.05 -0.55 7.97 8.29 2rlfA2 TRP 41 HA -0.07 -0.05 0.38 -0.75 4.62 4.13 2rlfA2 TRP 41 HB2 -0.31 -0.00 0.19 -0.04 3.23 3.07 2rlfA2 TRP 41 HB3 -0.14 0.07 0.25 -0.04 3.23 3.38 2rlfA2 TRP 41 HD1 -0.05 -0.01 -0.11 -0.04 7.22 7.01 2rlfA2 TRP 41 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.07 2rlfA2 TRP 41 HE3 -0.07 -0.00 0.04 -0.04 7.59 7.52 2rlfA2 TRP 41 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.36 2rlfA2 TRP 41 HZ3 0.01 -0.02 0.00 -0.04 7.13 7.09 2rlfA2 TRP 41 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2rlfA2 ILE 42 H 0.20 0.49 -0.09 -0.55 8.25 8.30 2rlfA2 ILE 42 HA -0.04 -0.02 0.37 -0.75 4.18 3.73 2rlfA2 ILE 42 HB 0.05 0.12 0.17 -0.04 1.89 2.18 2rlfA2 ILE 42 HG12 0.13 -0.04 0.03 -0.04 1.49 1.56 2rlfA2 ILE 42 HG13 0.23 0.02 0.07 -0.04 1.21 1.50 2rlfA2 ILE 42 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2rlfA2 ILE 42 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.81 2rlfA2 LEU 43 H 0.01 0.74 -0.05 -0.55 8.37 8.52 2rlfA2 LEU 43 HA 0.01 -0.08 0.38 -0.75 4.35 3.90 2rlfA2 LEU 43 HB2 0.00 0.19 0.24 -0.04 1.64 2.04 2rlfA2 LEU 43 HB3 0.00 -0.01 0.13 -0.04 1.64 1.73 2rlfA2 LEU 43 HG -0.04 -0.06 0.00 -0.04 1.64 1.50 2rlfA2 LEU 43 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 2rlfA2 LEU 43 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 2rlfA2 ASP 44 H -0.07 0.61 -0.04 -0.55 8.40 8.35 2rlfA2 ASP 44 HA 0.22 -0.05 0.46 -0.75 4.63 4.51 2rlfA2 ASP 44 HB2 -0.41 0.13 0.14 -0.04 2.71 2.53 2rlfA2 ASP 44 HB3 -0.23 -0.05 0.12 -0.04 2.70 2.51 2rlfA2 ARG 45 H -0.26 0.47 -0.31 -0.55 8.46 7.81 2rlfA2 ARG 45 HA -0.24 0.05 0.61 -0.75 4.34 4.01 2rlfA2 ARG 45 HB2 -0.17 0.06 0.19 -0.04 1.90 1.95 2rlfA2 ARG 45 HB3 -0.14 -0.13 0.12 -0.04 1.80 1.62 2rlfA2 ARG 45 HG2 -0.83 -0.01 -0.05 -0.04 1.67 0.74 2rlfA2 ARG 45 HG3 -0.94 -0.02 -0.12 -0.04 1.67 0.54 2rlfA2 ARG 45 HD2 -0.27 -0.06 -0.02 -0.04 3.22 2.83 2rlfA2 ARG 45 HD3 0.01 -0.06 0.00 -0.04 3.22 3.13 2rlfA2 LEU 46 H 0.01 0.56 -0.13 -0.55 8.37 8.27 2rlfA2 LEU 46 HA 0.01 0.03 0.67 -0.75 4.35 4.31 2rlfA2 LEU 46 HB2 0.07 0.06 0.09 -0.04 1.64 1.82 2rlfA2 LEU 46 HB3 0.04 -0.12 0.10 -0.04 1.64 1.62 2rlfA2 LEU 46 HG 0.01 0.19 -0.17 -0.04 1.64 1.63 2rlfA2 LEU 46 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 2rlfA2 LEU 46 HD23 0.00 -0.04 -0.18 -0.04 0.89 0.63 2rlfA2 PHE 47 H 0.20 0.40 -0.15 -0.55 8.34 8.25 2rlfA2 PHE 47 HA 0.01 0.05 0.70 -0.75 4.62 4.62 2rlfA2 PHE 47 HB2 0.03 -0.09 0.09 -0.04 3.15 3.14 2rlfA2 PHE 47 HB3 0.00 -0.01 -0.16 -0.04 3.06 2.85 2rlfA2 PHE 47 HD2 0.04 0.07 0.02 -0.04 7.28 7.36 2rlfA2 PHE 47 HE2 0.03 -0.04 -0.03 -0.04 7.38 7.29 2rlfA2 PHE 47 HZ -0.27 -0.04 -0.04 -0.04 7.32 6.94 2rlfA2 PHE 48 H -0.15 0.01 0.08 -0.55 8.34 7.72 2rlfA2 PHE 48 HA -0.48 -0.10 0.42 -0.75 4.62 3.71 2rlfA2 PHE 48 HB2 -2.66 -0.09 -0.33 -0.04 3.15 0.03 2rlfA2 PHE 48 HB3 -0.75 0.20 0.49 -0.04 3.06 2.96 2rlfA2 PHE 48 HD2 -0.31 -0.01 0.02 -0.04 7.28 6.94 2rlfA2 PHE 48 HE2 0.02 -0.03 0.00 -0.04 7.38 7.34 2rlfA2 PHE 48 HZ 0.02 -0.02 0.00 -0.04 7.32 7.27 2rlfA2 LYS 49 H -0.42 0.03 0.05 -0.55 8.42 7.53 2rlfA2 LYS 49 HA -0.30 0.23 0.60 -0.75 4.32 4.09 2rlfA2 LYS 49 HB2 -0.16 0.16 -0.36 -0.04 1.87 1.47 2rlfA2 LYS 49 HB3 -0.15 -0.11 0.10 -0.04 1.79 1.59 2rlfA2 LYS 49 HG2 -0.18 -0.09 0.06 -0.04 1.46 1.21 2rlfA2 LYS 49 HG3 -0.15 0.18 0.04 -0.04 1.46 1.49 2rlfA2 LYS 49 HD2 -0.09 0.06 -0.01 -0.04 1.69 1.61 2rlfA2 LYS 49 HD3 -0.09 -0.13 0.05 -0.04 1.68 1.47 2rlfA2 LYS 49 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.87 2rlfA2 LYS 49 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.84 2rlfA2 SER 50 H -0.16 0.13 0.08 -0.55 8.46 7.97 2rlfA2 SER 50 HA -0.07 -0.06 0.47 -0.75 4.49 4.08 2rlfA2 SER 50 HB2 -0.19 0.09 0.29 -0.04 3.95 4.10 2rlfA2 SER 50 HB3 0.04 -0.05 0.10 -0.04 3.93 3.98 2rlfA2 ILE 51 H -0.09 0.10 0.19 -0.55 8.25 7.91 2rlfA2 ILE 51 HA -0.25 0.28 0.76 -0.75 4.18 4.21 2rlfA2 ILE 51 HB -0.17 -0.02 0.12 -0.04 1.89 1.78 2rlfA2 ILE 51 HG12 -0.16 0.07 -0.01 -0.04 1.49 1.35 2rlfA2 ILE 51 HG13 -0.20 -0.05 -0.20 -0.04 1.21 0.72 2rlfA2 ILE 51 HG23 -0.26 0.02 -0.05 -0.04 0.93 0.59 2rlfA2 ILE 51 HD13 -0.12 0.01 0.00 -0.04 0.88 0.74 2rlfA2 TYR 52 H 0.06 0.04 0.12 -0.55 8.29 7.96 2rlfA2 TYR 52 HA -0.09 0.11 0.42 -0.75 4.56 4.24 2rlfA2 TYR 52 HB2 -0.04 0.09 0.09 -0.04 3.06 3.16 2rlfA2 TYR 52 HB3 -0.08 -0.04 0.17 -0.04 2.98 2.99 2rlfA2 TYR 52 HD2 -0.01 -0.04 -0.06 -0.04 7.15 7.00 2rlfA2 TYR 52 HE2 -0.00 0.04 -0.05 -0.04 6.85 6.80 2rlfA2 ARG 53 H -0.67 0.06 -0.38 -0.55 8.46 6.92 2rlfA2 ARG 53 HA -0.84 0.08 0.34 -0.75 4.34 3.16 2rlfA2 ARG 53 HB2 -0.36 0.02 0.03 -0.04 1.90 1.54 2rlfA2 ARG 53 HB3 -0.10 0.09 -0.08 -0.04 1.80 1.67 2rlfA2 ARG 53 HG2 -0.25 0.03 0.04 -0.04 1.67 1.45 2rlfA2 ARG 53 HG3 -0.72 -0.06 0.01 -0.04 1.67 0.85 2rlfA2 ARG 53 HD2 -0.07 -0.04 0.01 -0.04 3.22 3.08 2rlfA2 ARG 53 HD3 -0.18 0.09 0.02 -0.04 3.22 3.11 2rlfA2 PHE 54 H 0.16 0.17 -0.45 -0.55 8.34 7.67 2rlfA2 PHE 54 HA -0.01 0.08 0.47 -0.75 4.62 4.41 2rlfA2 PHE 54 HB2 0.05 0.11 0.21 -0.04 3.15 3.48 2rlfA2 PHE 54 HB3 0.13 -0.02 -0.00 -0.04 3.06 3.12 2rlfA2 PHE 54 HD2 -0.06 -0.08 -0.06 -0.04 7.28 7.04 2rlfA2 PHE 54 HE2 -0.07 -0.00 -0.01 -0.04 7.38 7.25 2rlfA2 PHE 54 HZ 0.03 0.01 -0.01 -0.04 7.32 7.30 2rlfA2 PHE 55 H 0.41 0.39 -0.07 -0.55 8.34 8.52 2rlfA2 PHE 55 HA 0.06 0.01 0.45 -0.75 4.62 4.40 2rlfA2 PHE 55 HB2 0.09 0.01 0.20 -0.04 3.15 3.41 2rlfA2 PHE 55 HB3 0.07 0.01 0.00 -0.04 3.06 3.10 2rlfA2 PHE 55 HD2 0.08 -0.01 -0.02 -0.04 7.28 7.28 2rlfA2 PHE 55 HE2 0.04 0.00 -0.01 -0.04 7.38 7.37 2rlfA2 PHE 55 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 2rlfA2 GLU 56 H 0.14 0.48 -0.26 -0.55 8.60 8.40 2rlfA2 GLU 56 HA 0.09 0.08 0.46 -0.75 4.29 4.17 2rlfA2 GLU 56 HB2 0.13 -0.02 0.07 -0.04 2.09 2.22 2rlfA2 GLU 56 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 2rlfA2 GLU 56 HG2 0.06 0.08 0.06 -0.04 2.34 2.50 2rlfA2 GLU 56 HG3 0.14 -0.05 0.01 -0.04 2.34 2.39 2rlfA2 HIS 57 H 0.09 0.28 -0.27 -0.55 8.41 7.96 2rlfA2 HIS 57 HA -0.06 0.00 0.43 -0.75 4.63 4.25 2rlfA2 HIS 57 HB2 -0.15 0.04 0.15 -0.04 3.26 3.27 2rlfA2 HIS 57 HB3 -0.20 0.03 0.12 -0.04 3.20 3.11 2rlfA2 HIS 57 HD2 -0.13 0.00 -0.16 -0.04 6.97 6.64 2rlfA2 HIS 57 HE1 -0.06 -0.04 0.00 -0.04 7.75 7.61 2rlfA2 GLY 58 H 0.04 0.32 -0.24 -0.55 8.43 8.00 2rlfA2 GLY 58 HA2 -0.02 -0.00 0.47 -0.51 4.01 3.94 2rlfA2 GLY 58 HA3 -0.05 -0.07 0.32 -0.51 4.01 3.69 2rlfA2 LEU 59 H -0.04 0.34 0.06 -0.55 8.37 8.18 2rlfA2 LEU 59 HA -0.04 -0.03 0.50 -0.75 4.35 4.03 2rlfA2 LEU 59 HB2 0.00 0.15 0.15 -0.04 1.64 1.90 2rlfA2 LEU 59 HB3 -0.00 0.03 -0.00 -0.04 1.64 1.63 2rlfA2 LEU 59 HG -0.07 -0.04 -0.00 -0.04 1.64 1.48 2rlfA2 LEU 59 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.84 2rlfA2 LEU 59 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.84 2rlfA2 LYS 60 H -0.02 -0.00 0.08 -0.55 8.42 7.92 2rlfA2 LYS 60 HA -0.04 0.17 0.19 -0.75 4.32 3.89 2rlfA2 LYS 60 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.89 2rlfA2 LYS 60 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 2rlfA2 LYS 60 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.39 2rlfA2 LYS 60 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 2rlfA2 LYS 60 HD2 -0.06 0.11 -0.04 -0.04 1.69 1.66 2rlfA2 LYS 60 HD3 -0.04 -0.05 0.04 -0.04 1.68 1.60 2rlfA2 LYS 60 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 2rlfA2 LYS 60 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90