============================================================================= 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 -18.129 -5.209 -0.795 -99.200 -91.000 TRP 19 1.040 -13.312 -2.092 2.736 -99.200 -91.000 TRP6 19 1.020 -13.274 0.104 1.775 -99.200 -91.000 PHE 25 1.000 -4.575 -2.297 -5.878 -99.200 -91.000 PHE 26 1.000 -6.349 4.670 -0.459 -99.200 -91.000 TYR 30 0.840 4.823 11.090 -8.486 -99.200 -91.000 PHE 32 1.000 -4.003 7.226 -6.879 -99.200 -91.000 PHE 33 1.000 -1.734 15.376 -4.510 -99.200 -91.000 HIS 35 0.900 -1.446 8.777 -12.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfD1 SER 23 H 0.00 0.03 0.10 -0.55 8.46 8.04 2rlfD1 SER 23 HA 0.00 0.01 0.16 -0.75 4.49 3.91 2rlfD1 SER 23 HB2 0.00 -0.05 -0.16 -0.04 3.95 3.70 2rlfD1 SER 23 HB3 0.00 0.02 0.01 -0.04 3.93 3.93 2rlfD1 ASP 24 H 0.00 0.11 0.09 -0.55 8.40 8.05 2rlfD1 ASP 24 HA 0.00 0.06 0.42 -0.75 4.63 4.35 2rlfD1 ASP 24 HB2 0.00 0.01 -0.08 -0.04 2.71 2.60 2rlfD1 ASP 24 HB3 0.00 0.15 0.19 -0.04 2.70 3.00 2rlfD1 PRO 25 HA 0.00 0.07 0.27 -0.51 4.44 4.27 2rlfD1 PRO 25 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 2rlfD1 PRO 25 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 2rlfD1 PRO 25 HG2 0.00 0.09 0.04 -0.04 2.03 2.13 2rlfD1 PRO 25 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 2rlfD1 PRO 25 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 2rlfD1 PRO 25 HD3 0.00 0.05 0.06 -0.04 3.65 3.71 2rlfD1 LEU 26 H 0.00 0.00 -1.08 -0.55 8.37 6.75 2rlfD1 LEU 26 HA 0.00 0.05 0.32 -0.75 4.35 3.97 2rlfD1 LEU 26 HB2 0.00 -0.02 0.07 -0.04 1.64 1.66 2rlfD1 LEU 26 HB3 0.00 0.04 0.10 -0.04 1.64 1.74 2rlfD1 LEU 26 HG 0.00 0.00 -0.13 -0.04 1.64 1.48 2rlfD1 LEU 26 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2rlfD1 LEU 26 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 2rlfD1 VAL 27 H 0.00 0.45 -0.06 -0.55 8.24 8.09 2rlfD1 VAL 27 HA 0.00 0.06 0.50 -0.75 4.13 3.94 2rlfD1 VAL 27 HB 0.00 0.06 0.12 -0.04 2.12 2.26 2rlfD1 VAL 27 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 2rlfD1 VAL 27 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 2rlfD1 VAL 28 H 0.01 0.13 -0.16 -0.55 8.24 7.66 2rlfD1 VAL 28 HA 0.01 0.01 0.36 -0.75 4.13 3.76 2rlfD1 VAL 28 HB 0.01 0.08 0.21 -0.04 2.12 2.37 2rlfD1 VAL 28 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 2rlfD1 VAL 28 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 2rlfD1 ALA 29 H 0.01 0.71 -0.17 -0.55 8.40 8.40 2rlfD1 ALA 29 HA 0.01 0.00 0.41 -0.75 4.34 4.01 2rlfD1 ALA 29 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2rlfD1 ALA 30 H 0.01 0.37 -0.29 -0.55 8.40 7.94 2rlfD1 ALA 30 HA 0.01 0.00 0.48 -0.75 4.34 4.08 2rlfD1 ALA 30 HB3 0.01 0.02 0.18 -0.04 1.41 1.58 2rlfD1 SER 31 H 0.01 0.71 0.10 -0.55 8.46 8.74 2rlfD1 SER 31 HA 0.01 -0.00 0.40 -0.75 4.49 4.14 2rlfD1 SER 31 HB2 0.01 0.05 0.03 -0.04 3.95 4.01 2rlfD1 SER 31 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2rlfD1 ILE 32 H 0.01 0.50 -0.38 -0.55 8.25 7.83 2rlfD1 ILE 32 HA 0.02 0.01 0.50 -0.75 4.18 3.96 2rlfD1 ILE 32 HB 0.01 0.12 0.18 -0.04 1.89 2.16 2rlfD1 ILE 32 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 2rlfD1 ILE 32 HG13 0.01 0.02 0.03 -0.04 1.21 1.23 2rlfD1 ILE 32 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 2rlfD1 ILE 32 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2rlfD1 ILE 33 H 0.02 0.67 -0.02 -0.55 8.25 8.37 2rlfD1 ILE 33 HA 0.03 -0.04 0.42 -0.75 4.18 3.85 2rlfD1 ILE 33 HB 0.02 0.16 0.28 -0.04 1.89 2.31 2rlfD1 ILE 33 HG12 0.02 -0.08 0.08 -0.04 1.49 1.48 2rlfD1 ILE 33 HG13 0.02 0.11 0.16 -0.04 1.21 1.45 2rlfD1 ILE 33 HG23 0.04 -0.04 -0.02 -0.04 0.93 0.87 2rlfD1 ILE 33 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 2rlfD1 GLY 34 H 0.03 0.47 -0.41 -0.55 8.43 7.98 2rlfD1 GLY 34 HA2 0.05 0.01 0.49 -0.51 4.01 4.05 2rlfD1 GLY 34 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 2rlfD1 ILE 35 H 0.03 0.48 -0.02 -0.55 8.25 8.20 2rlfD1 ILE 35 HA 0.04 -0.02 0.42 -0.75 4.18 3.87 2rlfD1 ILE 35 HB 0.03 0.10 0.21 -0.04 1.89 2.20 2rlfD1 ILE 35 HG12 0.03 -0.05 0.08 -0.04 1.49 1.50 2rlfD1 ILE 35 HG13 0.02 0.15 0.15 -0.04 1.21 1.49 2rlfD1 ILE 35 HG23 0.03 -0.02 0.01 -0.04 0.93 0.91 2rlfD1 ILE 35 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2rlfD1 LEU 36 H 0.06 0.42 -0.64 -0.55 8.37 7.66 2rlfD1 LEU 36 HA 0.05 0.05 0.52 -0.75 4.35 4.21 2rlfD1 LEU 36 HB2 0.03 0.01 0.06 -0.04 1.64 1.71 2rlfD1 LEU 36 HB3 0.05 0.14 0.26 -0.04 1.64 2.05 2rlfD1 LEU 36 HG 0.02 -0.01 -0.17 -0.04 1.64 1.44 2rlfD1 LEU 36 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2rlfD1 LEU 36 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2rlfD1 HIS 37 H 0.14 0.52 0.16 -0.55 8.41 8.68 2rlfD1 HIS 37 HA 0.06 -0.02 0.38 -0.75 4.63 4.29 2rlfD1 HIS 37 HB2 0.02 0.06 0.20 -0.04 3.26 3.51 2rlfD1 HIS 37 HB3 0.03 0.06 0.09 -0.04 3.20 3.33 2rlfD1 HIS 37 HD2 -0.01 0.01 0.03 -0.04 6.97 6.95 2rlfD1 HIS 37 HE1 0.04 0.00 0.05 -0.04 7.75 7.80 2rlfD1 LEU 38 H 0.15 0.45 -0.64 -0.55 8.37 7.78 2rlfD1 LEU 38 HA 0.19 0.00 0.47 -0.75 4.35 4.25 2rlfD1 LEU 38 HB2 0.07 0.07 0.08 -0.04 1.64 1.81 2rlfD1 LEU 38 HB3 0.08 0.02 0.17 -0.04 1.64 1.87 2rlfD1 LEU 38 HG 0.09 -0.01 -0.21 -0.04 1.64 1.47 2rlfD1 LEU 38 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 2rlfD1 LEU 38 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 2rlfD1 ILE 39 H 0.09 0.52 0.08 -0.55 8.25 8.39 2rlfD1 ILE 39 HA 0.06 -0.05 0.39 -0.75 4.18 3.83 2rlfD1 ILE 39 HB 0.05 0.23 0.28 -0.04 1.89 2.42 2rlfD1 ILE 39 HG12 0.04 -0.05 0.10 -0.04 1.49 1.54 2rlfD1 ILE 39 HG13 0.05 -0.03 0.14 -0.04 1.21 1.33 2rlfD1 ILE 39 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.83 2rlfD1 ILE 39 HD13 0.03 0.01 0.06 -0.04 0.88 0.94 2rlfD1 LEU 40 H 0.12 0.57 -0.62 -0.55 8.37 7.90 2rlfD1 LEU 40 HA 0.02 0.02 0.49 -0.75 4.35 4.13 2rlfD1 LEU 40 HB2 0.08 0.15 0.00 -0.04 1.64 1.83 2rlfD1 LEU 40 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.61 2rlfD1 LEU 40 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 2rlfD1 LEU 40 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2rlfD1 LEU 40 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.78 2rlfD1 TRP 41 H 0.40 0.72 0.14 -0.55 7.97 8.69 2rlfD1 TRP 41 HA 0.07 -0.03 0.38 -0.75 4.62 4.28 2rlfD1 TRP 41 HB2 0.21 -0.03 0.19 -0.04 3.23 3.55 2rlfD1 TRP 41 HB3 0.09 0.12 0.29 -0.04 3.23 3.69 2rlfD1 TRP 41 HD1 0.00 -0.01 -0.03 -0.04 7.22 7.14 2rlfD1 TRP 41 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.08 2rlfD1 TRP 41 HE3 0.07 -0.00 0.06 -0.04 7.59 7.68 2rlfD1 TRP 41 HZ2 -0.03 -0.00 -0.01 -0.04 7.44 7.35 2rlfD1 TRP 41 HZ3 0.05 -0.00 -0.01 -0.04 7.13 7.13 2rlfD1 TRP 41 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 2rlfD1 ILE 42 H 0.09 0.54 -0.18 -0.55 8.25 8.15 2rlfD1 ILE 42 HA -0.54 0.01 0.40 -0.75 4.18 3.30 2rlfD1 ILE 42 HB -0.02 0.04 0.10 -0.04 1.89 1.97 2rlfD1 ILE 42 HG12 0.03 -0.03 0.01 -0.04 1.49 1.45 2rlfD1 ILE 42 HG13 0.15 0.08 0.07 -0.04 1.21 1.47 2rlfD1 ILE 42 HG23 -0.07 -0.02 -0.06 -0.04 0.93 0.74 2rlfD1 ILE 42 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.81 2rlfD1 LEU 43 H -0.04 0.44 -0.10 -0.55 8.37 8.12 2rlfD1 LEU 43 HA 0.02 -0.06 0.38 -0.75 4.35 3.94 2rlfD1 LEU 43 HB2 0.01 0.12 0.26 -0.04 1.64 1.99 2rlfD1 LEU 43 HB3 -0.05 0.08 0.26 -0.04 1.64 1.89 2rlfD1 LEU 43 HG -0.05 -0.02 -0.17 -0.04 1.64 1.35 2rlfD1 LEU 43 HD13 0.16 -0.02 0.06 -0.04 0.93 1.09 2rlfD1 LEU 43 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2rlfD1 ASP 44 H -0.16 0.75 -0.30 -0.55 8.40 8.15 2rlfD1 ASP 44 HA -0.41 -0.03 0.47 -0.75 4.63 3.91 2rlfD1 ASP 44 HB2 -0.18 0.10 0.05 -0.04 2.71 2.65 2rlfD1 ASP 44 HB3 -0.13 -0.09 0.08 -0.04 2.70 2.53 2rlfD1 ARG 45 H -0.42 0.55 -0.13 -0.55 8.46 7.92 2rlfD1 ARG 45 HA -0.17 0.01 0.55 -0.75 4.34 3.97 2rlfD1 ARG 45 HB2 -0.67 0.12 0.27 -0.04 1.90 1.58 2rlfD1 ARG 45 HB3 -0.41 -0.08 0.08 -0.04 1.80 1.34 2rlfD1 ARG 45 HG2 -1.46 0.00 0.02 -0.04 1.67 0.19 2rlfD1 ARG 45 HG3 -1.68 -0.06 0.01 -0.04 1.67 -0.10 2rlfD1 ARG 45 HD2 -0.32 -0.04 0.03 -0.04 3.22 2.85 2rlfD1 ARG 45 HD3 -0.63 0.01 0.11 -0.04 3.22 2.67 2rlfD1 LEU 46 H 0.01 0.47 -0.31 -0.55 8.37 8.00 2rlfD1 LEU 46 HA 0.07 0.10 0.61 -0.75 4.35 4.38 2rlfD1 LEU 46 HB2 0.16 0.10 0.05 -0.04 1.64 1.90 2rlfD1 LEU 46 HB3 0.06 -0.07 0.07 -0.04 1.64 1.67 2rlfD1 LEU 46 HG -0.01 0.18 -0.16 -0.04 1.64 1.60 2rlfD1 LEU 46 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2rlfD1 LEU 46 HD23 -0.05 -0.04 -0.19 -0.04 0.89 0.57 2rlfD1 PHE 47 H 0.41 0.33 -0.34 -0.55 8.34 8.19 2rlfD1 PHE 47 HA 0.04 -0.00 0.36 -0.75 4.62 4.27 2rlfD1 PHE 47 HB2 0.05 0.28 0.16 -0.04 3.15 3.59 2rlfD1 PHE 47 HB3 0.02 -0.09 0.09 -0.04 3.06 3.04 2rlfD1 PHE 47 HD2 0.03 0.03 0.04 -0.04 7.28 7.33 2rlfD1 PHE 47 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.32 2rlfD1 PHE 47 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 2rlfD1 PHE 48 H 0.48 0.17 -1.10 -0.55 8.34 7.34 2rlfD1 PHE 48 HA 0.14 -0.01 0.35 -0.75 4.62 4.35 2rlfD1 PHE 48 HB2 0.01 0.17 0.15 -0.04 3.15 3.43 2rlfD1 PHE 48 HB3 0.03 -0.06 0.15 -0.04 3.06 3.14 2rlfD1 PHE 48 HD2 0.01 0.01 -0.03 -0.04 7.28 7.22 2rlfD1 PHE 48 HE2 -0.06 -0.00 -0.00 -0.04 7.38 7.28 2rlfD1 PHE 48 HZ -0.04 -0.04 -0.01 -0.04 7.32 7.20 2rlfD1 LYS 49 H 0.07 0.57 0.14 -0.55 8.42 8.65 2rlfD1 LYS 49 HA 0.05 0.17 0.70 -0.75 4.32 4.49 2rlfD1 LYS 49 HB2 -0.05 0.07 0.22 -0.04 1.87 2.07 2rlfD1 LYS 49 HB3 -0.03 -0.10 0.17 -0.04 1.79 1.79 2rlfD1 LYS 49 HG2 -0.03 -0.05 0.00 -0.04 1.46 1.35 2rlfD1 LYS 49 HG3 -0.01 0.17 -0.20 -0.04 1.46 1.38 2rlfD1 LYS 49 HD2 -0.12 -0.00 -0.01 -0.04 1.69 1.51 2rlfD1 LYS 49 HD3 -0.19 0.05 0.03 -0.04 1.68 1.52 2rlfD1 LYS 49 HE2 -0.11 -0.03 0.06 -0.04 2.99 2.86 2rlfD1 LYS 49 HE3 -0.07 -0.03 0.03 -0.04 2.99 2.89 2rlfD1 SER 50 H -0.03 0.13 0.16 -0.55 8.46 8.17 2rlfD1 SER 50 HA 0.01 0.08 0.59 -0.75 4.49 4.43 2rlfD1 SER 50 HB2 -0.05 0.06 0.20 -0.04 3.95 4.11 2rlfD1 SER 50 HB3 0.04 -0.17 0.02 -0.04 3.93 3.79 2rlfD1 ILE 51 H 0.02 0.17 0.24 -0.55 8.25 8.13 2rlfD1 ILE 51 HA 0.18 0.22 0.71 -0.75 4.18 4.54 2rlfD1 ILE 51 HB -0.08 -0.02 0.14 -0.04 1.89 1.88 2rlfD1 ILE 51 HG12 0.09 0.02 -0.02 -0.04 1.49 1.54 2rlfD1 ILE 51 HG13 0.08 0.13 -0.16 -0.04 1.21 1.22 2rlfD1 ILE 51 HG23 -0.20 -0.00 -0.03 -0.04 0.93 0.66 2rlfD1 ILE 51 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 2rlfD1 TYR 52 H 0.06 0.09 0.10 -0.55 8.29 7.98 2rlfD1 TYR 52 HA -0.15 0.09 0.39 -0.75 4.56 4.13 2rlfD1 TYR 52 HB2 -0.09 0.07 0.11 -0.04 3.06 3.10 2rlfD1 TYR 52 HB3 -0.09 -0.04 0.13 -0.04 2.98 2.94 2rlfD1 TYR 52 HD2 -0.05 -0.04 -0.06 -0.04 7.15 6.96 2rlfD1 TYR 52 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.75 2rlfD1 ARG 53 H -0.24 0.05 -0.67 -0.55 8.46 7.05 2rlfD1 ARG 53 HA -1.03 0.09 0.35 -0.75 4.34 3.00 2rlfD1 ARG 53 HB2 -0.59 0.12 0.01 -0.04 1.90 1.39 2rlfD1 ARG 53 HB3 -0.75 0.06 -0.04 -0.04 1.80 1.03 2rlfD1 ARG 53 HG2 -0.10 -0.10 -0.04 -0.04 1.67 1.39 2rlfD1 ARG 53 HG3 -0.16 0.01 0.02 -0.04 1.67 1.50 2rlfD1 ARG 53 HD2 -0.10 0.03 0.00 -0.04 3.22 3.12 2rlfD1 ARG 53 HD3 -0.19 0.03 0.02 -0.04 3.22 3.03 2rlfD1 PHE 54 H -0.35 0.25 -0.22 -0.55 8.34 7.48 2rlfD1 PHE 54 HA -0.27 0.09 0.48 -0.75 4.62 4.17 2rlfD1 PHE 54 HB2 0.03 0.10 0.17 -0.04 3.15 3.41 2rlfD1 PHE 54 HB3 0.04 -0.00 0.02 -0.04 3.06 3.08 2rlfD1 PHE 54 HD2 -0.04 0.00 0.08 -0.04 7.28 7.29 2rlfD1 PHE 54 HE2 -0.09 0.03 -0.00 -0.04 7.38 7.27 2rlfD1 PHE 54 HZ -0.09 0.03 -0.01 -0.04 7.32 7.22 2rlfD1 PHE 55 H 0.24 0.34 -0.12 -0.55 8.34 8.25 2rlfD1 PHE 55 HA 0.01 0.02 0.40 -0.75 4.62 4.29 2rlfD1 PHE 55 HB2 -0.04 0.00 0.16 -0.04 3.15 3.24 2rlfD1 PHE 55 HB3 0.01 0.02 -0.02 -0.04 3.06 3.03 2rlfD1 PHE 55 HD2 0.05 -0.03 -0.02 -0.04 7.28 7.24 2rlfD1 PHE 55 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 2rlfD1 PHE 55 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 2rlfD1 GLU 56 H -0.24 0.45 -0.28 -0.55 8.60 7.99 2rlfD1 GLU 56 HA 0.02 0.05 0.42 -0.75 4.29 4.02 2rlfD1 GLU 56 HB2 -0.33 -0.05 0.08 -0.04 2.09 1.75 2rlfD1 GLU 56 HB3 -0.35 0.06 0.04 -0.04 1.99 1.70 2rlfD1 GLU 56 HG2 0.03 -0.06 -0.05 -0.04 2.34 2.22 2rlfD1 GLU 56 HG3 0.04 0.12 0.04 -0.04 2.34 2.50 2rlfD1 HIS 57 H -0.15 0.18 -0.43 -0.55 8.41 7.47 2rlfD1 HIS 57 HA -0.04 -0.00 0.43 -0.75 4.63 4.26 2rlfD1 HIS 57 HB2 0.06 0.07 0.24 -0.04 3.26 3.58 2rlfD1 HIS 57 HB3 0.02 -0.08 0.04 -0.04 3.20 3.14 2rlfD1 HIS 57 HD2 -0.15 -0.07 -0.06 -0.04 6.97 6.65 2rlfD1 HIS 57 HE1 -0.17 -0.09 -0.01 -0.04 7.75 7.43 2rlfD1 GLY 58 H 0.08 0.36 -0.19 -0.55 8.43 8.14 2rlfD1 GLY 58 HA2 0.03 -0.01 0.49 -0.51 4.01 4.01 2rlfD1 GLY 58 HA3 -0.01 -0.10 0.32 -0.51 4.01 3.71 2rlfD1 LEU 59 H -0.02 0.32 0.07 -0.55 8.37 8.19 2rlfD1 LEU 59 HA -0.01 -0.10 0.35 -0.75 4.35 3.83 2rlfD1 LEU 59 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 2rlfD1 LEU 59 HB3 0.01 -0.08 0.08 -0.04 1.64 1.61 2rlfD1 LEU 59 HG -0.07 0.10 0.17 -0.04 1.64 1.80 2rlfD1 LEU 59 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2rlfD1 LEU 59 HD23 -0.05 -0.03 0.02 -0.04 0.89 0.79 2rlfD1 LYS 60 H 0.01 -0.05 0.08 -0.55 8.42 7.90 2rlfD1 LYS 60 HA 0.01 0.24 0.37 -0.75 4.32 4.19 2rlfD1 LYS 60 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 2rlfD1 LYS 60 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 2rlfD1 LYS 60 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 2rlfD1 LYS 60 HG3 0.00 0.06 -0.00 -0.04 1.46 1.47 2rlfD1 LYS 60 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 2rlfD1 LYS 60 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2rlfD1 LYS 60 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2rlfD1 LYS 60 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96