============================================================================= 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 -22.435 -2.722 -0.185 -99.200 -91.000 TRP 19 1.040 -16.093 -1.576 -4.101 -99.200 -91.000 TRP6 19 1.020 -15.959 0.445 -2.818 -99.200 -91.000 PHE 25 1.000 -12.055 1.871 -16.507 -99.200 -91.000 PHE 26 1.000 -7.895 6.756 -13.088 -99.200 -91.000 TYR 30 0.840 -9.340 19.198 -14.992 -99.200 -91.000 PHE 32 1.000 -12.646 12.978 -7.893 -99.200 -91.000 PHE 33 1.000 -5.729 18.395 -7.565 -99.200 -91.000 HIS 35 0.900 -17.182 18.848 -7.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA13 SER 23 H 0.00 0.16 0.01 -0.55 8.46 8.09 2rlfA13 SER 23 HA 0.00 -0.08 0.19 -0.75 4.49 3.85 2rlfA13 SER 23 HB2 0.00 0.00 -0.11 -0.04 3.95 3.81 2rlfA13 SER 23 HB3 0.00 -0.01 0.04 -0.04 3.93 3.93 2rlfA13 ASP 24 H 0.00 0.14 0.08 -0.55 8.40 8.08 2rlfA13 ASP 24 HA 0.00 0.05 0.41 -0.75 4.63 4.34 2rlfA13 ASP 24 HB2 0.00 0.16 -0.13 -0.04 2.71 2.70 2rlfA13 ASP 24 HB3 0.00 -0.07 0.21 -0.04 2.70 2.80 2rlfA13 PRO 25 HA 0.00 0.06 0.27 -0.51 4.44 4.27 2rlfA13 PRO 25 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 2rlfA13 PRO 25 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2rlfA13 PRO 25 HG2 0.00 0.09 0.04 -0.04 2.03 2.12 2rlfA13 PRO 25 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 2rlfA13 PRO 25 HD2 0.00 0.13 0.16 -0.04 3.68 3.93 2rlfA13 PRO 25 HD3 0.00 0.05 0.02 -0.04 3.65 3.68 2rlfA13 LEU 26 H 0.00 0.02 -0.98 -0.55 8.37 6.86 2rlfA13 LEU 26 HA 0.00 0.05 0.33 -0.75 4.35 3.98 2rlfA13 LEU 26 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2rlfA13 LEU 26 HB3 0.00 0.03 0.09 -0.04 1.64 1.72 2rlfA13 LEU 26 HG 0.00 -0.00 -0.12 -0.04 1.64 1.49 2rlfA13 LEU 26 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 2rlfA13 LEU 26 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 2rlfA13 VAL 27 H 0.00 0.43 -0.07 -0.55 8.24 8.05 2rlfA13 VAL 27 HA 0.00 0.06 0.50 -0.75 4.13 3.93 2rlfA13 VAL 27 HB 0.00 0.06 0.12 -0.04 2.12 2.27 2rlfA13 VAL 27 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 2rlfA13 VAL 27 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 2rlfA13 VAL 28 H 0.00 0.13 -0.16 -0.55 8.24 7.67 2rlfA13 VAL 28 HA 0.01 0.02 0.36 -0.75 4.13 3.76 2rlfA13 VAL 28 HB 0.00 0.08 0.20 -0.04 2.12 2.37 2rlfA13 VAL 28 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 2rlfA13 VAL 28 HG23 0.00 0.00 0.03 -0.04 0.95 0.95 2rlfA13 ALA 29 H 0.01 0.71 -0.20 -0.55 8.40 8.37 2rlfA13 ALA 29 HA 0.01 0.00 0.42 -0.75 4.34 4.01 2rlfA13 ALA 29 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2rlfA13 ALA 30 H 0.01 0.40 -0.21 -0.55 8.40 8.05 2rlfA13 ALA 30 HA 0.01 0.01 0.48 -0.75 4.34 4.09 2rlfA13 ALA 30 HB3 0.01 0.02 0.17 -0.04 1.41 1.56 2rlfA13 SER 31 H 0.01 0.73 0.08 -0.55 8.46 8.73 2rlfA13 SER 31 HA 0.01 0.00 0.40 -0.75 4.49 4.15 2rlfA13 SER 31 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2rlfA13 SER 31 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 2rlfA13 ILE 32 H 0.01 0.51 -0.33 -0.55 8.25 7.89 2rlfA13 ILE 32 HA 0.02 0.02 0.51 -0.75 4.18 3.97 2rlfA13 ILE 32 HB 0.01 0.11 0.19 -0.04 1.89 2.16 2rlfA13 ILE 32 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 2rlfA13 ILE 32 HG13 0.01 0.01 0.03 -0.04 1.21 1.22 2rlfA13 ILE 32 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.78 2rlfA13 ILE 32 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 2rlfA13 ILE 33 H 0.02 0.68 -0.03 -0.55 8.25 8.37 2rlfA13 ILE 33 HA 0.02 -0.03 0.43 -0.75 4.18 3.86 2rlfA13 ILE 33 HB 0.02 0.15 0.27 -0.04 1.89 2.29 2rlfA13 ILE 33 HG12 0.01 -0.07 0.08 -0.04 1.49 1.47 2rlfA13 ILE 33 HG13 0.01 0.07 0.15 -0.04 1.21 1.40 2rlfA13 ILE 33 HG23 0.04 -0.03 -0.02 -0.04 0.93 0.87 2rlfA13 ILE 33 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 2rlfA13 GLY 34 H 0.03 0.48 -0.39 -0.55 8.43 8.00 2rlfA13 GLY 34 HA2 0.06 0.02 0.50 -0.51 4.01 4.08 2rlfA13 GLY 34 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 2rlfA13 ILE 35 H 0.03 0.48 -0.05 -0.55 8.25 8.15 2rlfA13 ILE 35 HA 0.04 -0.02 0.43 -0.75 4.18 3.87 2rlfA13 ILE 35 HB 0.03 0.10 0.22 -0.04 1.89 2.19 2rlfA13 ILE 35 HG12 0.02 -0.05 0.07 -0.04 1.49 1.49 2rlfA13 ILE 35 HG13 0.02 0.18 0.15 -0.04 1.21 1.52 2rlfA13 ILE 35 HG23 0.03 -0.02 -0.00 -0.04 0.93 0.89 2rlfA13 ILE 35 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.81 2rlfA13 LEU 36 H 0.05 0.45 -0.51 -0.55 8.37 7.81 2rlfA13 LEU 36 HA 0.05 0.03 0.48 -0.75 4.35 4.15 2rlfA13 LEU 36 HB2 0.03 0.15 0.18 -0.04 1.64 1.97 2rlfA13 LEU 36 HB3 0.02 -0.01 0.05 -0.04 1.64 1.66 2rlfA13 LEU 36 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2rlfA13 LEU 36 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2rlfA13 LEU 36 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2rlfA13 HIS 37 H 0.13 0.52 0.10 -0.55 8.41 8.61 2rlfA13 HIS 37 HA 0.06 -0.02 0.37 -0.75 4.63 4.29 2rlfA13 HIS 37 HB2 0.02 0.11 0.22 -0.04 3.26 3.57 2rlfA13 HIS 37 HB3 0.01 0.04 0.06 -0.04 3.20 3.27 2rlfA13 HIS 37 HD2 -0.01 0.00 0.03 -0.04 6.97 6.95 2rlfA13 HIS 37 HE1 0.06 -0.00 0.03 -0.04 7.75 7.80 2rlfA13 LEU 38 H 0.13 0.48 -0.47 -0.55 8.37 7.97 2rlfA13 LEU 38 HA 0.13 -0.00 0.43 -0.75 4.35 4.16 2rlfA13 LEU 38 HB2 0.04 0.03 0.09 -0.04 1.64 1.77 2rlfA13 LEU 38 HB3 0.07 0.04 0.18 -0.04 1.64 1.89 2rlfA13 LEU 38 HG 0.08 0.01 -0.23 -0.04 1.64 1.45 2rlfA13 LEU 38 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 2rlfA13 LEU 38 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 2rlfA13 ILE 39 H 0.08 0.50 0.08 -0.55 8.25 8.36 2rlfA13 ILE 39 HA 0.07 -0.04 0.36 -0.75 4.18 3.82 2rlfA13 ILE 39 HB 0.06 0.19 0.26 -0.04 1.89 2.35 2rlfA13 ILE 39 HG12 0.03 -0.04 0.08 -0.04 1.49 1.52 2rlfA13 ILE 39 HG13 0.04 -0.03 0.13 -0.04 1.21 1.32 2rlfA13 ILE 39 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.81 2rlfA13 ILE 39 HD13 0.03 -0.00 0.03 -0.04 0.88 0.90 2rlfA13 LEU 40 H 0.13 0.67 -0.53 -0.55 8.37 8.08 2rlfA13 LEU 40 HA 0.07 -0.02 0.41 -0.75 4.35 4.05 2rlfA13 LEU 40 HB2 0.15 0.15 0.13 -0.04 1.64 2.04 2rlfA13 LEU 40 HB3 0.14 -0.04 -0.00 -0.04 1.64 1.70 2rlfA13 LEU 40 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 2rlfA13 LEU 40 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.63 2rlfA13 LEU 40 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.84 2rlfA13 TRP 41 H 0.40 0.73 0.15 -0.55 7.97 8.70 2rlfA13 TRP 41 HA 0.07 -0.04 0.39 -0.75 4.62 4.28 2rlfA13 TRP 41 HB2 0.08 0.03 0.21 -0.04 3.23 3.51 2rlfA13 TRP 41 HB3 0.03 0.07 0.19 -0.04 3.23 3.48 2rlfA13 TRP 41 HD1 -0.01 0.00 -0.10 -0.04 7.22 7.07 2rlfA13 TRP 41 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.09 2rlfA13 TRP 41 HE3 0.08 -0.00 0.05 -0.04 7.59 7.68 2rlfA13 TRP 41 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 2rlfA13 TRP 41 HZ3 0.04 -0.01 0.01 -0.04 7.13 7.13 2rlfA13 TRP 41 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 2rlfA13 ILE 42 H 0.17 0.50 -0.33 -0.55 8.25 8.05 2rlfA13 ILE 42 HA -0.17 0.02 0.42 -0.75 4.18 3.70 2rlfA13 ILE 42 HB 0.02 0.11 0.03 -0.04 1.89 2.02 2rlfA13 ILE 42 HG12 0.10 -0.04 -0.04 -0.04 1.49 1.48 2rlfA13 ILE 42 HG13 0.17 0.15 -0.00 -0.04 1.21 1.49 2rlfA13 ILE 42 HG23 -0.04 -0.02 -0.00 -0.04 0.93 0.82 2rlfA13 ILE 42 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.80 2rlfA13 LEU 43 H 0.02 0.44 -0.20 -0.55 8.37 8.08 2rlfA13 LEU 43 HA -0.02 -0.03 0.47 -0.75 4.35 4.02 2rlfA13 LEU 43 HB2 0.02 0.15 0.22 -0.04 1.64 1.98 2rlfA13 LEU 43 HB3 0.01 0.01 0.22 -0.04 1.64 1.84 2rlfA13 LEU 43 HG -0.00 -0.02 0.03 -0.04 1.64 1.60 2rlfA13 LEU 43 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 2rlfA13 LEU 43 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2rlfA13 ASP 44 H -0.09 0.55 -0.08 -0.55 8.40 8.23 2rlfA13 ASP 44 HA -0.06 0.07 0.62 -0.75 4.63 4.52 2rlfA13 ASP 44 HB2 -0.17 0.07 0.09 -0.04 2.71 2.66 2rlfA13 ASP 44 HB3 -0.12 -0.03 0.05 -0.04 2.70 2.55 2rlfA13 ARG 45 H -0.31 0.34 -0.25 -0.55 8.46 7.69 2rlfA13 ARG 45 HA -0.22 0.14 0.74 -0.75 4.34 4.24 2rlfA13 ARG 45 HB2 -0.48 0.05 0.10 -0.04 1.90 1.53 2rlfA13 ARG 45 HB3 -0.34 -0.08 0.11 -0.04 1.80 1.45 2rlfA13 ARG 45 HG2 -1.18 0.08 0.03 -0.04 1.67 0.55 2rlfA13 ARG 45 HG3 -1.50 -0.09 0.00 -0.04 1.67 0.04 2rlfA13 ARG 45 HD2 -0.31 -0.01 0.04 -0.04 3.22 2.90 2rlfA13 ARG 45 HD3 -0.44 0.04 -0.13 -0.04 3.22 2.65 2rlfA13 LEU 46 H -0.11 0.23 -0.49 -0.55 8.37 7.46 2rlfA13 LEU 46 HA -0.16 -0.02 0.37 -0.75 4.35 3.78 2rlfA13 LEU 46 HB2 0.03 -0.00 0.02 -0.04 1.64 1.65 2rlfA13 LEU 46 HB3 0.09 -0.11 -0.01 -0.04 1.64 1.57 2rlfA13 LEU 46 HG -0.03 0.25 0.26 -0.04 1.64 2.07 2rlfA13 LEU 46 HD13 0.02 -0.02 0.08 -0.04 0.93 0.97 2rlfA13 LEU 46 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.84 2rlfA13 PHE 47 H 0.05 0.19 -0.66 -0.55 8.34 7.37 2rlfA13 PHE 47 HA 0.12 0.10 0.46 -0.75 4.62 4.54 2rlfA13 PHE 47 HB2 0.01 -0.02 -0.32 -0.04 3.15 2.79 2rlfA13 PHE 47 HB3 0.04 -0.34 0.14 -0.04 3.06 2.86 2rlfA13 PHE 47 HD2 0.13 -0.12 0.03 -0.04 7.28 7.28 2rlfA13 PHE 47 HE2 0.06 -0.05 0.06 -0.04 7.38 7.41 2rlfA13 PHE 47 HZ 0.04 -0.05 0.05 -0.04 7.32 7.32 2rlfA13 PHE 48 H 0.64 0.01 0.18 -0.55 8.34 8.62 2rlfA13 PHE 48 HA 0.11 0.24 0.78 -0.75 4.62 4.99 2rlfA13 PHE 48 HB2 0.13 -0.00 0.06 -0.04 3.15 3.30 2rlfA13 PHE 48 HB3 0.09 0.05 -0.18 -0.04 3.06 2.99 2rlfA13 PHE 48 HD2 0.18 -0.06 -0.08 -0.04 7.28 7.27 2rlfA13 PHE 48 HE2 0.08 -0.06 -0.05 -0.04 7.38 7.31 2rlfA13 PHE 48 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.27 2rlfA13 LYS 49 H -0.19 -0.08 0.12 -0.55 8.42 7.72 2rlfA13 LYS 49 HA -0.43 0.02 0.40 -0.75 4.32 3.55 2rlfA13 LYS 49 HB2 -0.22 0.12 -0.07 -0.04 1.87 1.66 2rlfA13 LYS 49 HB3 -0.22 -0.01 0.10 -0.04 1.79 1.61 2rlfA13 LYS 49 HG2 -0.18 0.00 0.03 -0.04 1.46 1.27 2rlfA13 LYS 49 HG3 -0.10 -0.00 -0.19 -0.04 1.46 1.13 2rlfA13 LYS 49 HD2 -0.08 0.04 -0.06 -0.04 1.69 1.54 2rlfA13 LYS 49 HD3 -0.13 0.00 -0.04 -0.04 1.68 1.47 2rlfA13 LYS 49 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 2rlfA13 LYS 49 HE3 -0.14 -0.02 -0.00 -0.04 2.99 2.78 2rlfA13 SER 50 H -0.29 0.25 0.46 -0.55 8.46 8.33 2rlfA13 SER 50 HA -0.27 0.17 0.70 -0.75 4.49 4.33 2rlfA13 SER 50 HB2 -0.12 0.01 -0.06 -0.04 3.95 3.74 2rlfA13 SER 50 HB3 -0.01 -0.27 0.12 -0.04 3.93 3.73 2rlfA13 ILE 51 H 0.05 0.14 0.23 -0.55 8.25 8.12 2rlfA13 ILE 51 HA 0.29 0.26 0.90 -0.75 4.18 4.89 2rlfA13 ILE 51 HB 0.02 0.00 0.15 -0.04 1.89 2.02 2rlfA13 ILE 51 HG12 0.27 0.04 0.04 -0.04 1.49 1.80 2rlfA13 ILE 51 HG13 0.32 0.02 -0.15 -0.04 1.21 1.36 2rlfA13 ILE 51 HG23 -0.03 -0.00 -0.02 -0.04 0.93 0.83 2rlfA13 ILE 51 HD13 0.11 0.01 0.01 -0.04 0.88 0.97 2rlfA13 TYR 52 H 0.06 0.07 0.13 -0.55 8.29 8.00 2rlfA13 TYR 52 HA -0.15 0.07 0.38 -0.75 4.56 4.11 2rlfA13 TYR 52 HB2 -0.09 0.06 0.13 -0.04 3.06 3.11 2rlfA13 TYR 52 HB3 -0.09 -0.03 0.11 -0.04 2.98 2.93 2rlfA13 TYR 52 HD2 -0.03 -0.02 -0.05 -0.04 7.15 7.01 2rlfA13 TYR 52 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 2rlfA13 ARG 53 H -0.16 0.02 -0.86 -0.55 8.46 6.90 2rlfA13 ARG 53 HA -0.60 0.10 0.38 -0.75 4.34 3.46 2rlfA13 ARG 53 HB2 -0.61 0.08 0.03 -0.04 1.90 1.35 2rlfA13 ARG 53 HB3 -0.44 0.05 -0.02 -0.04 1.80 1.36 2rlfA13 ARG 53 HG2 -0.15 -0.03 -0.08 -0.04 1.67 1.37 2rlfA13 ARG 53 HG3 -0.18 -0.04 -0.06 -0.04 1.67 1.35 2rlfA13 ARG 53 HD2 -0.14 -0.03 -0.02 -0.04 3.22 2.99 2rlfA13 ARG 53 HD3 -0.26 0.06 -0.01 -0.04 3.22 2.96 2rlfA13 PHE 54 H -0.16 0.28 -0.05 -0.55 8.34 7.85 2rlfA13 PHE 54 HA 0.13 0.09 0.47 -0.75 4.62 4.56 2rlfA13 PHE 54 HB2 0.20 0.05 0.17 -0.04 3.15 3.53 2rlfA13 PHE 54 HB3 0.14 0.00 0.04 -0.04 3.06 3.20 2rlfA13 PHE 54 HD2 0.12 -0.02 0.11 -0.04 7.28 7.45 2rlfA13 PHE 54 HE2 0.08 0.04 0.05 -0.04 7.38 7.51 2rlfA13 PHE 54 HZ 0.05 0.05 0.04 -0.04 7.32 7.41 2rlfA13 PHE 55 H 0.42 0.33 -0.16 -0.55 8.34 8.37 2rlfA13 PHE 55 HA 0.06 0.01 0.38 -0.75 4.62 4.32 2rlfA13 PHE 55 HB2 0.04 0.01 0.16 -0.04 3.15 3.31 2rlfA13 PHE 55 HB3 0.06 0.05 -0.02 -0.04 3.06 3.11 2rlfA13 PHE 55 HD2 0.11 -0.02 -0.01 -0.04 7.28 7.32 2rlfA13 PHE 55 HE2 0.07 0.01 -0.01 -0.04 7.38 7.41 2rlfA13 PHE 55 HZ 0.06 0.01 -0.01 -0.04 7.32 7.33 2rlfA13 GLU 56 H -0.09 0.43 -0.19 -0.55 8.60 8.20 2rlfA13 GLU 56 HA 0.04 0.12 0.41 -0.75 4.29 4.11 2rlfA13 GLU 56 HB2 -0.29 -0.03 0.11 -0.04 2.09 1.83 2rlfA13 GLU 56 HB3 -0.25 0.04 -0.00 -0.04 1.99 1.74 2rlfA13 GLU 56 HG2 0.02 0.10 0.07 -0.04 2.34 2.49 2rlfA13 GLU 56 HG3 0.09 -0.05 0.04 -0.04 2.34 2.38 2rlfA13 HIS 57 H 0.07 0.20 -0.53 -0.55 8.41 7.61 2rlfA13 HIS 57 HA -0.03 0.01 0.37 -0.75 4.63 4.23 2rlfA13 HIS 57 HB2 -0.05 0.09 0.13 -0.04 3.26 3.39 2rlfA13 HIS 57 HB3 0.09 0.03 0.16 -0.04 3.20 3.44 2rlfA13 HIS 57 HD2 0.16 -0.04 -0.02 -0.04 6.97 7.02 2rlfA13 HIS 57 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 2rlfA13 GLY 58 H 0.05 0.45 -0.23 -0.55 8.43 8.16 2rlfA13 GLY 58 HA2 -0.15 0.06 0.59 -0.51 4.01 3.99 2rlfA13 GLY 58 HA3 -0.08 -0.05 0.31 -0.51 4.01 3.68 2rlfA13 LEU 59 H -0.04 0.40 0.07 -0.55 8.37 8.26 2rlfA13 LEU 59 HA -0.03 -0.01 0.47 -0.75 4.35 4.03 2rlfA13 LEU 59 HB2 -0.01 0.15 0.22 -0.04 1.64 1.95 2rlfA13 LEU 59 HB3 0.00 -0.05 0.12 -0.04 1.64 1.67 2rlfA13 LEU 59 HG -0.07 -0.03 0.01 -0.04 1.64 1.51 2rlfA13 LEU 59 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 2rlfA13 LEU 59 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2rlfA13 LYS 60 H -0.01 0.36 0.17 -0.55 8.42 8.39 2rlfA13 LYS 60 HA 0.03 0.17 0.10 -0.75 4.32 3.86 2rlfA13 LYS 60 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2rlfA13 LYS 60 HB3 0.01 0.09 0.11 -0.04 1.79 1.95 2rlfA13 LYS 60 HG2 0.00 -0.05 0.02 -0.04 1.46 1.40 2rlfA13 LYS 60 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 2rlfA13 LYS 60 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 2rlfA13 LYS 60 HD3 -0.00 0.03 0.06 -0.04 1.68 1.73 2rlfA13 LYS 60 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 2rlfA13 LYS 60 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95