============================================================================= 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 -20.956 -2.969 4.279 -99.200 -91.000 TRP 19 1.040 -21.084 2.190 -2.012 -99.200 -91.000 TRP6 19 1.020 -19.020 3.403 -1.867 -99.200 -91.000 PHE 25 1.000 -21.318 14.671 3.812 -99.200 -91.000 PHE 26 1.000 -20.468 12.957 -4.762 -99.200 -91.000 TYR 30 0.840 -10.975 26.208 -0.496 -99.200 -91.000 PHE 32 1.000 -13.467 16.316 3.241 -99.200 -91.000 PHE 33 1.000 -7.353 20.050 -1.556 -99.200 -91.000 HIS 35 0.900 -9.364 18.761 9.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfB1 SER 23 H 0.00 0.05 0.06 -0.55 8.46 8.02 2rlfB1 SER 23 HA 0.00 -0.09 0.21 -0.75 4.49 3.86 2rlfB1 SER 23 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 2rlfB1 SER 23 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.83 2rlfB1 ASP 24 H 0.00 0.09 0.02 -0.55 8.40 7.97 2rlfB1 ASP 24 HA 0.00 0.18 0.66 -0.75 4.63 4.72 2rlfB1 ASP 24 HB2 0.00 -0.08 0.24 -0.04 2.71 2.83 2rlfB1 ASP 24 HB3 0.00 0.18 -0.02 -0.04 2.70 2.82 2rlfB1 PRO 25 HA 0.01 0.04 0.39 -0.51 4.44 4.37 2rlfB1 PRO 25 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 2rlfB1 PRO 25 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 2rlfB1 PRO 25 HG2 0.00 0.09 -0.01 -0.04 2.03 2.07 2rlfB1 PRO 25 HG3 0.00 0.10 0.03 -0.04 2.03 2.13 2rlfB1 PRO 25 HD2 0.00 0.26 -0.13 -0.04 3.68 3.77 2rlfB1 PRO 25 HD3 0.00 0.02 0.10 -0.04 3.65 3.73 2rlfB1 LEU 26 H 0.00 0.08 -0.80 -0.55 8.37 7.12 2rlfB1 LEU 26 HA 0.01 0.07 0.32 -0.75 4.35 3.99 2rlfB1 LEU 26 HB2 0.00 0.03 0.06 -0.04 1.64 1.70 2rlfB1 LEU 26 HB3 0.00 0.01 0.06 -0.04 1.64 1.68 2rlfB1 LEU 26 HG 0.01 -0.01 -0.15 -0.04 1.64 1.45 2rlfB1 LEU 26 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2rlfB1 LEU 26 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2rlfB1 VAL 27 H 0.01 0.35 -0.15 -0.55 8.24 7.89 2rlfB1 VAL 27 HA 0.01 0.07 0.49 -0.75 4.13 3.94 2rlfB1 VAL 27 HB 0.01 0.01 0.11 -0.04 2.12 2.20 2rlfB1 VAL 27 HG13 0.01 0.00 -0.02 -0.04 0.97 0.91 2rlfB1 VAL 27 HG23 0.00 0.03 0.06 -0.04 0.95 1.01 2rlfB1 VAL 28 H 0.01 0.09 -0.13 -0.55 8.24 7.66 2rlfB1 VAL 28 HA 0.01 0.02 0.36 -0.75 4.13 3.76 2rlfB1 VAL 28 HB 0.01 0.10 0.22 -0.04 2.12 2.41 2rlfB1 VAL 28 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2rlfB1 VAL 28 HG23 0.01 -0.01 0.07 -0.04 0.95 0.97 2rlfB1 ALA 29 H 0.01 0.61 -0.22 -0.55 8.40 8.26 2rlfB1 ALA 29 HA 0.01 0.01 0.42 -0.75 4.34 4.03 2rlfB1 ALA 29 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2rlfB1 ALA 30 H 0.01 0.38 -0.20 -0.55 8.40 8.05 2rlfB1 ALA 30 HA 0.02 0.02 0.49 -0.75 4.34 4.10 2rlfB1 ALA 30 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 2rlfB1 SER 31 H 0.01 0.70 0.10 -0.55 8.46 8.73 2rlfB1 SER 31 HA 0.01 0.00 0.39 -0.75 4.49 4.14 2rlfB1 SER 31 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 2rlfB1 SER 31 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2rlfB1 ILE 32 H 0.02 0.47 -0.44 -0.55 8.25 7.75 2rlfB1 ILE 32 HA 0.02 0.00 0.52 -0.75 4.18 3.98 2rlfB1 ILE 32 HB 0.02 0.13 0.20 -0.04 1.89 2.19 2rlfB1 ILE 32 HG12 0.02 -0.04 0.03 -0.04 1.49 1.45 2rlfB1 ILE 32 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 2rlfB1 ILE 32 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 2rlfB1 ILE 32 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2rlfB1 ILE 33 H 0.02 0.66 0.00 -0.55 8.25 8.38 2rlfB1 ILE 33 HA 0.04 -0.03 0.43 -0.75 4.18 3.86 2rlfB1 ILE 33 HB 0.03 0.15 0.28 -0.04 1.89 2.31 2rlfB1 ILE 33 HG12 0.02 -0.07 0.08 -0.04 1.49 1.49 2rlfB1 ILE 33 HG13 0.02 0.07 0.15 -0.04 1.21 1.41 2rlfB1 ILE 33 HG23 0.06 -0.03 -0.03 -0.04 0.93 0.89 2rlfB1 ILE 33 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 2rlfB1 GLY 34 H 0.04 0.46 -0.43 -0.55 8.43 7.95 2rlfB1 GLY 34 HA2 0.08 0.03 0.52 -0.51 4.01 4.12 2rlfB1 GLY 34 HA3 0.03 0.06 0.29 -0.51 4.01 3.88 2rlfB1 ILE 35 H 0.04 0.51 0.02 -0.55 8.25 8.26 2rlfB1 ILE 35 HA 0.05 -0.03 0.41 -0.75 4.18 3.86 2rlfB1 ILE 35 HB 0.03 0.10 0.24 -0.04 1.89 2.22 2rlfB1 ILE 35 HG12 0.03 -0.05 0.08 -0.04 1.49 1.51 2rlfB1 ILE 35 HG13 0.03 0.18 0.16 -0.04 1.21 1.53 2rlfB1 ILE 35 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 2rlfB1 ILE 35 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2rlfB1 LEU 36 H 0.06 0.52 -0.41 -0.55 8.37 7.99 2rlfB1 LEU 36 HA 0.05 0.03 0.48 -0.75 4.35 4.16 2rlfB1 LEU 36 HB2 0.04 0.15 0.14 -0.04 1.64 1.93 2rlfB1 LEU 36 HB3 0.03 0.01 0.02 -0.04 1.64 1.66 2rlfB1 LEU 36 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 2rlfB1 LEU 36 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2rlfB1 LEU 36 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 2rlfB1 HIS 37 H 0.14 0.54 0.07 -0.55 8.41 8.62 2rlfB1 HIS 37 HA 0.06 -0.02 0.38 -0.75 4.63 4.29 2rlfB1 HIS 37 HB2 0.03 0.13 0.23 -0.04 3.26 3.61 2rlfB1 HIS 37 HB3 0.04 0.03 0.11 -0.04 3.20 3.33 2rlfB1 HIS 37 HD2 0.01 0.00 0.03 -0.04 6.97 6.97 2rlfB1 HIS 37 HE1 0.03 -0.01 0.04 -0.04 7.75 7.76 2rlfB1 LEU 38 H 0.15 0.61 -0.47 -0.55 8.37 8.11 2rlfB1 LEU 38 HA 0.18 0.01 0.49 -0.75 4.35 4.28 2rlfB1 LEU 38 HB2 0.07 0.03 0.08 -0.04 1.64 1.78 2rlfB1 LEU 38 HB3 0.08 0.04 0.19 -0.04 1.64 1.91 2rlfB1 LEU 38 HG 0.10 -0.02 -0.21 -0.04 1.64 1.48 2rlfB1 LEU 38 HD13 0.11 -0.02 0.01 -0.04 0.93 1.00 2rlfB1 LEU 38 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 2rlfB1 ILE 39 H 0.09 0.53 0.12 -0.55 8.25 8.45 2rlfB1 ILE 39 HA 0.06 -0.06 0.37 -0.75 4.18 3.81 2rlfB1 ILE 39 HB 0.06 0.20 0.25 -0.04 1.89 2.36 2rlfB1 ILE 39 HG12 0.03 -0.05 0.10 -0.04 1.49 1.54 2rlfB1 ILE 39 HG13 0.05 -0.03 0.14 -0.04 1.21 1.32 2rlfB1 ILE 39 HG23 0.03 -0.03 -0.05 -0.04 0.93 0.85 2rlfB1 ILE 39 HD13 0.03 0.01 0.04 -0.04 0.88 0.92 2rlfB1 LEU 40 H 0.13 0.46 -0.92 -0.55 8.37 7.49 2rlfB1 LEU 40 HA 0.06 -0.02 0.44 -0.75 4.35 4.07 2rlfB1 LEU 40 HB2 0.13 0.18 0.14 -0.04 1.64 2.06 2rlfB1 LEU 40 HB3 0.10 -0.05 -0.00 -0.04 1.64 1.64 2rlfB1 LEU 40 HG 0.03 -0.02 -0.07 -0.04 1.64 1.55 2rlfB1 LEU 40 HD13 -0.04 -0.03 -0.24 -0.04 0.93 0.58 2rlfB1 LEU 40 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2rlfB1 TRP 41 H 0.37 0.56 0.16 -0.55 7.97 8.52 2rlfB1 TRP 41 HA 0.07 -0.03 0.37 -0.75 4.62 4.28 2rlfB1 TRP 41 HB2 0.11 -0.01 0.18 -0.04 3.23 3.47 2rlfB1 TRP 41 HB3 0.07 0.08 0.23 -0.04 3.23 3.57 2rlfB1 TRP 41 HD1 0.03 -0.01 -0.07 -0.04 7.22 7.13 2rlfB1 TRP 41 HE1 0.03 -0.01 -0.05 -0.04 10.20 10.13 2rlfB1 TRP 41 HE3 0.06 -0.00 0.06 -0.04 7.59 7.66 2rlfB1 TRP 41 HZ2 0.05 -0.00 -0.01 -0.04 7.44 7.43 2rlfB1 TRP 41 HZ3 0.04 -0.01 -0.00 -0.04 7.13 7.12 2rlfB1 TRP 41 HH2 0.04 -0.01 -0.00 -0.04 7.19 7.18 2rlfB1 ILE 42 H 0.13 0.47 -0.30 -0.55 8.25 8.00 2rlfB1 ILE 42 HA -0.36 0.02 0.39 -0.75 4.18 3.47 2rlfB1 ILE 42 HB 0.00 0.03 0.12 -0.04 1.89 2.00 2rlfB1 ILE 42 HG12 0.06 -0.02 -0.02 -0.04 1.49 1.47 2rlfB1 ILE 42 HG13 0.15 0.11 -0.01 -0.04 1.21 1.42 2rlfB1 ILE 42 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2rlfB1 ILE 42 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.81 2rlfB1 LEU 43 H -0.01 0.62 0.03 -0.55 8.37 8.46 2rlfB1 LEU 43 HA -0.01 -0.05 0.38 -0.75 4.35 3.91 2rlfB1 LEU 43 HB2 0.01 0.07 0.23 -0.04 1.64 1.92 2rlfB1 LEU 43 HB3 0.01 0.06 0.26 -0.04 1.64 1.93 2rlfB1 LEU 43 HG 0.03 -0.02 -0.18 -0.04 1.64 1.42 2rlfB1 LEU 43 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 2rlfB1 LEU 43 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2rlfB1 ASP 44 H -0.06 0.79 -0.24 -0.55 8.40 8.34 2rlfB1 ASP 44 HA -0.03 -0.04 0.46 -0.75 4.63 4.27 2rlfB1 ASP 44 HB2 -0.07 0.17 0.10 -0.04 2.71 2.88 2rlfB1 ASP 44 HB3 -0.08 -0.07 0.02 -0.04 2.70 2.53 2rlfB1 ARG 45 H -0.35 0.57 -0.22 -0.55 8.46 7.90 2rlfB1 ARG 45 HA -0.15 -0.02 0.59 -0.75 4.34 4.01 2rlfB1 ARG 45 HB2 -0.58 0.13 0.28 -0.04 1.90 1.69 2rlfB1 ARG 45 HB3 -0.28 -0.09 0.07 -0.04 1.80 1.46 2rlfB1 ARG 45 HG2 -1.53 -0.00 0.01 -0.04 1.67 0.11 2rlfB1 ARG 45 HG3 -1.58 -0.07 0.01 -0.04 1.67 -0.01 2rlfB1 ARG 45 HD2 -0.08 -0.04 0.03 -0.04 3.22 3.09 2rlfB1 ARG 45 HD3 -0.02 0.00 0.11 -0.04 3.22 3.28 2rlfB1 LEU 46 H -0.04 0.45 -0.28 -0.55 8.37 7.96 2rlfB1 LEU 46 HA -0.08 0.08 0.60 -0.75 4.35 4.19 2rlfB1 LEU 46 HB2 0.02 0.07 0.04 -0.04 1.64 1.72 2rlfB1 LEU 46 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.58 2rlfB1 LEU 46 HG -0.06 0.16 -0.21 -0.04 1.64 1.48 2rlfB1 LEU 46 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.77 2rlfB1 LEU 46 HD23 -0.11 -0.04 -0.23 -0.04 0.89 0.47 2rlfB1 PHE 47 H 0.22 0.23 -0.33 -0.55 8.34 7.90 2rlfB1 PHE 47 HA 0.05 -0.00 0.30 -0.75 4.62 4.21 2rlfB1 PHE 47 HB2 0.02 0.10 0.18 -0.04 3.15 3.41 2rlfB1 PHE 47 HB3 0.04 -0.17 0.17 -0.04 3.06 3.06 2rlfB1 PHE 47 HD2 0.04 -0.03 0.00 -0.04 7.28 7.25 2rlfB1 PHE 47 HE2 0.07 -0.04 0.00 -0.04 7.38 7.37 2rlfB1 PHE 47 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.28 2rlfB1 PHE 48 H 0.36 0.10 -0.09 -0.55 8.34 8.16 2rlfB1 PHE 48 HA 0.03 -0.11 0.27 -0.75 4.62 4.06 2rlfB1 PHE 48 HB2 -0.06 0.25 -0.45 -0.04 3.15 2.85 2rlfB1 PHE 48 HB3 -0.05 -0.04 0.15 -0.04 3.06 3.08 2rlfB1 PHE 48 HD2 -0.02 0.00 -0.12 -0.04 7.28 7.10 2rlfB1 PHE 48 HE2 -0.04 -0.02 0.04 -0.04 7.38 7.32 2rlfB1 PHE 48 HZ -0.02 -0.05 0.02 -0.04 7.32 7.23 2rlfB1 LYS 49 H 0.02 -0.02 -0.09 -0.55 8.42 7.78 2rlfB1 LYS 49 HA -0.21 0.27 0.76 -0.75 4.32 4.40 2rlfB1 LYS 49 HB2 -0.80 0.07 -0.00 -0.04 1.87 1.10 2rlfB1 LYS 49 HB3 0.15 -0.12 0.21 -0.04 1.79 1.98 2rlfB1 LYS 49 HG2 0.05 -0.10 0.02 -0.04 1.46 1.38 2rlfB1 LYS 49 HG3 -0.08 0.05 -0.08 -0.04 1.46 1.31 2rlfB1 LYS 49 HD2 -0.19 0.06 -0.00 -0.04 1.69 1.52 2rlfB1 LYS 49 HD3 0.10 -0.01 0.01 -0.04 1.68 1.74 2rlfB1 LYS 49 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 2rlfB1 LYS 49 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2rlfB1 SER 50 H 0.17 0.19 0.18 -0.55 8.46 8.46 2rlfB1 SER 50 HA 0.05 0.21 0.73 -0.75 4.49 4.72 2rlfB1 SER 50 HB2 0.04 0.20 -0.01 -0.04 3.95 4.14 2rlfB1 SER 50 HB3 0.08 0.01 -0.01 -0.04 3.93 3.97 2rlfB1 ILE 51 H 0.06 0.22 0.19 -0.55 8.25 8.17 2rlfB1 ILE 51 HA 0.19 0.20 0.81 -0.75 4.18 4.62 2rlfB1 ILE 51 HB -0.07 0.02 0.13 -0.04 1.89 1.93 2rlfB1 ILE 51 HG12 -0.15 0.04 0.03 -0.04 1.49 1.37 2rlfB1 ILE 51 HG13 -0.09 -0.04 -0.14 -0.04 1.21 0.90 2rlfB1 ILE 51 HG23 -0.28 0.01 -0.03 -0.04 0.93 0.59 2rlfB1 ILE 51 HD13 -0.10 0.03 -0.00 -0.04 0.88 0.76 2rlfB1 TYR 52 H 0.16 0.08 0.08 -0.55 8.29 8.06 2rlfB1 TYR 52 HA -0.07 0.12 0.45 -0.75 4.56 4.31 2rlfB1 TYR 52 HB2 -0.04 0.01 0.14 -0.04 3.06 3.12 2rlfB1 TYR 52 HB3 0.01 0.05 -0.01 -0.04 2.98 2.99 2rlfB1 TYR 52 HD2 -0.02 -0.00 -0.03 -0.04 7.15 7.05 2rlfB1 TYR 52 HE2 0.03 0.03 -0.00 -0.04 6.85 6.88 2rlfB1 ARG 53 H 0.19 0.04 -0.59 -0.55 8.46 7.55 2rlfB1 ARG 53 HA 0.04 0.14 0.41 -0.75 4.34 4.18 2rlfB1 ARG 53 HB2 -0.05 0.06 0.03 -0.04 1.90 1.90 2rlfB1 ARG 53 HB3 -0.21 0.07 -0.04 -0.04 1.80 1.58 2rlfB1 ARG 53 HG2 0.09 -0.10 -0.07 -0.04 1.67 1.55 2rlfB1 ARG 53 HG3 0.03 0.02 -0.01 -0.04 1.67 1.66 2rlfB1 ARG 53 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 2rlfB1 ARG 53 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 2rlfB1 PHE 54 H 0.44 0.16 -0.18 -0.55 8.34 8.20 2rlfB1 PHE 54 HA 0.14 0.10 0.43 -0.75 4.62 4.54 2rlfB1 PHE 54 HB2 0.21 0.08 0.14 -0.04 3.15 3.53 2rlfB1 PHE 54 HB3 0.15 0.02 0.05 -0.04 3.06 3.24 2rlfB1 PHE 54 HD2 0.07 -0.01 0.13 -0.04 7.28 7.42 2rlfB1 PHE 54 HE2 0.05 0.04 0.08 -0.04 7.38 7.50 2rlfB1 PHE 54 HZ 0.05 -0.00 0.03 -0.04 7.32 7.36 2rlfB1 PHE 55 H 0.40 0.26 -0.30 -0.55 8.34 8.15 2rlfB1 PHE 55 HA -0.01 0.04 0.45 -0.75 4.62 4.35 2rlfB1 PHE 55 HB2 -0.27 0.02 0.17 -0.04 3.15 3.03 2rlfB1 PHE 55 HB3 -0.25 0.02 -0.01 -0.04 3.06 2.78 2rlfB1 PHE 55 HD2 -0.00 -0.04 -0.03 -0.04 7.28 7.17 2rlfB1 PHE 55 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 2rlfB1 PHE 55 HZ 0.00 0.00 -0.01 -0.04 7.32 7.28 2rlfB1 GLU 56 H -0.04 0.38 -0.19 -0.55 8.60 8.21 2rlfB1 GLU 56 HA -0.05 0.04 0.43 -0.75 4.29 3.97 2rlfB1 GLU 56 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 2rlfB1 GLU 56 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 2rlfB1 GLU 56 HG2 -0.45 -0.03 0.08 -0.04 2.34 1.89 2rlfB1 GLU 56 HG3 0.07 -0.07 0.03 -0.04 2.34 2.33 2rlfB1 HIS 57 H 0.11 0.18 -0.50 -0.55 8.41 7.64 2rlfB1 HIS 57 HA -0.04 0.04 0.41 -0.75 4.63 4.28 2rlfB1 HIS 57 HB2 -0.10 0.01 0.10 -0.04 3.26 3.23 2rlfB1 HIS 57 HB3 -0.01 0.06 0.14 -0.04 3.20 3.34 2rlfB1 HIS 57 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.84 2rlfB1 HIS 57 HE1 -0.03 -0.03 0.00 -0.04 7.75 7.65 2rlfB1 GLY 58 H 0.01 0.34 -0.20 -0.55 8.43 8.03 2rlfB1 GLY 58 HA2 -0.19 0.00 0.47 -0.51 4.01 3.78 2rlfB1 GLY 58 HA3 -0.12 -0.08 0.33 -0.51 4.01 3.63 2rlfB1 LEU 59 H -0.10 0.37 0.07 -0.55 8.37 8.16 2rlfB1 LEU 59 HA -0.07 -0.04 0.48 -0.75 4.35 3.96 2rlfB1 LEU 59 HB2 -0.05 0.07 0.08 -0.04 1.64 1.70 2rlfB1 LEU 59 HB3 -0.04 -0.09 0.03 -0.04 1.64 1.50 2rlfB1 LEU 59 HG -0.15 0.06 0.14 -0.04 1.64 1.64 2rlfB1 LEU 59 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.81 2rlfB1 LEU 59 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 2rlfB1 LYS 60 H -0.04 0.04 0.09 -0.55 8.42 7.96 2rlfB1 LYS 60 HA -0.03 0.18 0.19 -0.75 4.32 3.92 2rlfB1 LYS 60 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 2rlfB1 LYS 60 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.81 2rlfB1 LYS 60 HG2 -0.04 0.09 0.03 -0.04 1.46 1.50 2rlfB1 LYS 60 HG3 -0.04 -0.02 0.12 -0.04 1.46 1.48 2rlfB1 LYS 60 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 2rlfB1 LYS 60 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.65 2rlfB1 LYS 60 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.94 2rlfB1 LYS 60 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92