============================================================================= 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 -21.813 -3.007 -0.090 -99.200 -91.000 TRP 19 1.040 -15.504 -2.078 -3.904 -99.200 -91.000 TRP6 19 1.020 -15.243 -0.170 -2.480 -99.200 -91.000 PHE 25 1.000 -16.979 5.889 -15.224 -99.200 -91.000 PHE 26 1.000 -12.215 6.143 -7.068 -99.200 -91.000 TYR 30 0.840 -10.038 16.423 -15.776 -99.200 -91.000 PHE 32 1.000 -14.536 14.418 -7.834 -99.200 -91.000 PHE 33 1.000 -6.817 18.851 -7.014 -99.200 -91.000 HIS 35 0.900 -17.938 20.830 -6.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA12 SER 23 H 0.00 0.15 0.03 -0.55 8.46 8.10 2rlfA12 SER 23 HA 0.00 -0.00 0.13 -0.75 4.49 3.86 2rlfA12 SER 23 HB2 0.00 -0.03 0.00 -0.04 3.95 3.89 2rlfA12 SER 23 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 2rlfA12 ASP 24 H 0.00 0.18 0.08 -0.55 8.40 8.12 2rlfA12 ASP 24 HA 0.00 0.04 0.41 -0.75 4.63 4.34 2rlfA12 ASP 24 HB2 0.00 0.16 -0.20 -0.04 2.71 2.63 2rlfA12 ASP 24 HB3 0.00 -0.09 0.23 -0.04 2.70 2.80 2rlfA12 PRO 25 HA 0.00 0.06 0.27 -0.51 4.44 4.26 2rlfA12 PRO 25 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 2rlfA12 PRO 25 HB3 0.00 0.05 0.08 -0.04 2.02 2.12 2rlfA12 PRO 25 HG2 0.00 0.09 0.04 -0.04 2.03 2.12 2rlfA12 PRO 25 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 2rlfA12 PRO 25 HD2 0.00 0.13 0.16 -0.04 3.68 3.93 2rlfA12 PRO 25 HD3 0.00 0.09 0.04 -0.04 3.65 3.74 2rlfA12 LEU 26 H 0.00 0.02 -1.09 -0.55 8.37 6.76 2rlfA12 LEU 26 HA 0.00 0.05 0.33 -0.75 4.35 3.98 2rlfA12 LEU 26 HB2 0.00 -0.01 0.07 -0.04 1.64 1.67 2rlfA12 LEU 26 HB3 0.00 0.04 0.10 -0.04 1.64 1.74 2rlfA12 LEU 26 HG 0.00 -0.00 -0.13 -0.04 1.64 1.47 2rlfA12 LEU 26 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2rlfA12 LEU 26 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 2rlfA12 VAL 27 H 0.00 0.43 -0.05 -0.55 8.24 8.07 2rlfA12 VAL 27 HA 0.01 0.06 0.49 -0.75 4.13 3.93 2rlfA12 VAL 27 HB 0.00 0.05 0.11 -0.04 2.12 2.25 2rlfA12 VAL 27 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 2rlfA12 VAL 27 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 2rlfA12 VAL 28 H 0.01 0.13 -0.17 -0.55 8.24 7.65 2rlfA12 VAL 28 HA 0.01 0.01 0.36 -0.75 4.13 3.75 2rlfA12 VAL 28 HB 0.01 0.10 0.19 -0.04 2.12 2.38 2rlfA12 VAL 28 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 2rlfA12 VAL 28 HG23 0.00 -0.00 0.03 -0.04 0.95 0.95 2rlfA12 ALA 29 H 0.01 0.69 -0.22 -0.55 8.40 8.33 2rlfA12 ALA 29 HA 0.01 0.00 0.43 -0.75 4.34 4.02 2rlfA12 ALA 29 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2rlfA12 ALA 30 H 0.01 0.39 -0.22 -0.55 8.40 8.03 2rlfA12 ALA 30 HA 0.01 0.01 0.48 -0.75 4.34 4.10 2rlfA12 ALA 30 HB3 0.01 0.02 0.18 -0.04 1.41 1.57 2rlfA12 SER 31 H 0.01 0.71 0.09 -0.55 8.46 8.73 2rlfA12 SER 31 HA 0.01 0.00 0.39 -0.75 4.49 4.14 2rlfA12 SER 31 HB2 0.01 0.06 0.03 -0.04 3.95 4.00 2rlfA12 SER 31 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2rlfA12 ILE 32 H 0.01 0.47 -0.41 -0.55 8.25 7.77 2rlfA12 ILE 32 HA 0.02 0.01 0.52 -0.75 4.18 3.98 2rlfA12 ILE 32 HB 0.01 0.12 0.19 -0.04 1.89 2.18 2rlfA12 ILE 32 HG12 0.02 -0.04 0.03 -0.04 1.49 1.45 2rlfA12 ILE 32 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 2rlfA12 ILE 32 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.78 2rlfA12 ILE 32 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2rlfA12 ILE 33 H 0.02 0.67 -0.01 -0.55 8.25 8.38 2rlfA12 ILE 33 HA 0.03 -0.03 0.43 -0.75 4.18 3.85 2rlfA12 ILE 33 HB 0.02 0.15 0.28 -0.04 1.89 2.29 2rlfA12 ILE 33 HG12 0.01 -0.07 0.08 -0.04 1.49 1.47 2rlfA12 ILE 33 HG13 0.01 0.09 0.16 -0.04 1.21 1.43 2rlfA12 ILE 33 HG23 0.03 -0.03 -0.03 -0.04 0.93 0.86 2rlfA12 ILE 33 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 2rlfA12 GLY 34 H 0.03 0.48 -0.39 -0.55 8.43 8.01 2rlfA12 GLY 34 HA2 0.07 0.02 0.49 -0.51 4.01 4.07 2rlfA12 GLY 34 HA3 0.03 0.05 0.29 -0.51 4.01 3.88 2rlfA12 ILE 35 H 0.04 0.47 -0.04 -0.55 8.25 8.17 2rlfA12 ILE 35 HA 0.04 -0.02 0.42 -0.75 4.18 3.86 2rlfA12 ILE 35 HB 0.03 0.10 0.23 -0.04 1.89 2.22 2rlfA12 ILE 35 HG12 0.03 -0.06 0.08 -0.04 1.49 1.50 2rlfA12 ILE 35 HG13 0.02 0.16 0.16 -0.04 1.21 1.51 2rlfA12 ILE 35 HG23 0.03 -0.03 -0.01 -0.04 0.93 0.88 2rlfA12 ILE 35 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2rlfA12 LEU 36 H 0.06 0.55 -0.38 -0.55 8.37 8.05 2rlfA12 LEU 36 HA 0.06 0.01 0.45 -0.75 4.35 4.12 2rlfA12 LEU 36 HB2 0.04 0.16 0.17 -0.04 1.64 1.96 2rlfA12 LEU 36 HB3 0.05 -0.01 0.07 -0.04 1.64 1.70 2rlfA12 LEU 36 HG 0.03 -0.01 0.00 -0.04 1.64 1.62 2rlfA12 LEU 36 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2rlfA12 LEU 36 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.84 2rlfA12 HIS 37 H 0.15 0.50 0.08 -0.55 8.41 8.59 2rlfA12 HIS 37 HA 0.08 -0.03 0.36 -0.75 4.63 4.30 2rlfA12 HIS 37 HB2 0.03 0.10 0.21 -0.04 3.26 3.56 2rlfA12 HIS 37 HB3 0.03 0.03 0.09 -0.04 3.20 3.31 2rlfA12 HIS 37 HD2 0.17 -0.08 0.13 -0.04 6.97 7.16 2rlfA12 HIS 37 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 2rlfA12 LEU 38 H 0.13 0.54 -0.36 -0.55 8.37 8.14 2rlfA12 LEU 38 HA 0.09 -0.02 0.40 -0.75 4.35 4.07 2rlfA12 LEU 38 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 2rlfA12 LEU 38 HB3 0.07 0.05 0.18 -0.04 1.64 1.90 2rlfA12 LEU 38 HG 0.08 -0.01 -0.21 -0.04 1.64 1.46 2rlfA12 LEU 38 HD13 0.04 -0.02 0.01 -0.04 0.93 0.93 2rlfA12 LEU 38 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 2rlfA12 ILE 39 H 0.10 0.52 0.07 -0.55 8.25 8.38 2rlfA12 ILE 39 HA 0.09 -0.06 0.40 -0.75 4.18 3.86 2rlfA12 ILE 39 HB 0.07 0.21 0.28 -0.04 1.89 2.41 2rlfA12 ILE 39 HG12 0.05 -0.06 0.09 -0.04 1.49 1.53 2rlfA12 ILE 39 HG13 0.06 -0.03 0.14 -0.04 1.21 1.33 2rlfA12 ILE 39 HG23 0.05 -0.03 -0.10 -0.04 0.93 0.81 2rlfA12 ILE 39 HD13 0.04 0.01 0.03 -0.04 0.88 0.92 2rlfA12 LEU 40 H 0.14 0.77 -0.20 -0.55 8.37 8.53 2rlfA12 LEU 40 HA 0.08 -0.04 0.35 -0.75 4.35 3.99 2rlfA12 LEU 40 HB2 0.17 0.16 0.04 -0.04 1.64 1.96 2rlfA12 LEU 40 HB3 0.17 -0.01 -0.05 -0.04 1.64 1.72 2rlfA12 LEU 40 HG 0.06 -0.03 -0.01 -0.04 1.64 1.61 2rlfA12 LEU 40 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2rlfA12 LEU 40 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 2rlfA12 TRP 41 H 0.38 0.78 0.04 -0.55 7.97 8.62 2rlfA12 TRP 41 HA 0.10 -0.03 0.38 -0.75 4.62 4.31 2rlfA12 TRP 41 HB2 0.04 -0.01 0.17 -0.04 3.23 3.39 2rlfA12 TRP 41 HB3 0.02 0.09 0.23 -0.04 3.23 3.53 2rlfA12 TRP 41 HD1 0.01 -0.01 -0.13 -0.04 7.22 7.05 2rlfA12 TRP 41 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 2rlfA12 TRP 41 HE3 0.11 0.00 0.04 -0.04 7.59 7.70 2rlfA12 TRP 41 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.41 2rlfA12 TRP 41 HZ3 0.09 -0.01 0.00 -0.04 7.13 7.17 2rlfA12 TRP 41 HH2 0.06 -0.01 -0.00 -0.04 7.19 7.20 2rlfA12 ILE 42 H 0.23 0.57 -0.16 -0.55 8.25 8.34 2rlfA12 ILE 42 HA -0.03 -0.01 0.46 -0.75 4.18 3.84 2rlfA12 ILE 42 HB 0.08 0.11 0.22 -0.04 1.89 2.26 2rlfA12 ILE 42 HG12 0.17 -0.05 0.03 -0.04 1.49 1.60 2rlfA12 ILE 42 HG13 0.23 0.14 0.08 -0.04 1.21 1.62 2rlfA12 ILE 42 HG23 0.04 -0.03 -0.03 -0.04 0.93 0.87 2rlfA12 ILE 42 HD13 0.09 -0.03 -0.05 -0.04 0.88 0.85 2rlfA12 LEU 43 H 0.05 0.76 0.11 -0.55 8.37 8.74 2rlfA12 LEU 43 HA 0.04 -0.07 0.38 -0.75 4.35 3.94 2rlfA12 LEU 43 HB2 0.04 0.11 0.15 -0.04 1.64 1.91 2rlfA12 LEU 43 HB3 0.02 0.05 0.03 -0.04 1.64 1.71 2rlfA12 LEU 43 HG 0.06 -0.02 0.11 -0.04 1.64 1.75 2rlfA12 LEU 43 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 2rlfA12 LEU 43 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2rlfA12 ASP 44 H -0.10 0.41 -0.85 -0.55 8.40 7.31 2rlfA12 ASP 44 HA -0.09 0.04 0.73 -0.75 4.63 4.55 2rlfA12 ASP 44 HB2 -0.38 0.13 0.13 -0.04 2.71 2.55 2rlfA12 ASP 44 HB3 -0.22 -0.08 0.09 -0.04 2.70 2.45 2rlfA12 ARG 45 H -0.26 0.50 0.16 -0.55 8.46 8.31 2rlfA12 ARG 45 HA 0.09 0.09 0.59 -0.75 4.34 4.36 2rlfA12 ARG 45 HB2 -0.25 0.07 0.25 -0.04 1.90 1.93 2rlfA12 ARG 45 HB3 -0.08 -0.09 0.03 -0.04 1.80 1.62 2rlfA12 ARG 45 HG2 -0.22 -0.03 0.06 -0.04 1.67 1.44 2rlfA12 ARG 45 HG3 -1.07 0.06 0.03 -0.04 1.67 0.64 2rlfA12 ARG 45 HD2 0.34 -0.05 -0.01 -0.04 3.22 3.46 2rlfA12 ARG 45 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2rlfA12 LEU 46 H -0.02 0.39 -0.18 -0.55 8.37 8.02 2rlfA12 LEU 46 HA -0.05 0.01 0.42 -0.75 4.35 3.98 2rlfA12 LEU 46 HB2 -0.01 0.06 0.01 -0.04 1.64 1.66 2rlfA12 LEU 46 HB3 -0.11 -0.08 0.05 -0.04 1.64 1.45 2rlfA12 LEU 46 HG -0.00 0.22 -0.05 -0.04 1.64 1.77 2rlfA12 LEU 46 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2rlfA12 LEU 46 HD23 -0.02 -0.04 -0.09 -0.04 0.89 0.70 2rlfA12 PHE 47 H 0.10 0.23 -0.43 -0.55 8.34 7.68 2rlfA12 PHE 47 HA -0.03 -0.03 0.77 -0.75 4.62 4.58 2rlfA12 PHE 47 HB2 -0.12 0.12 0.14 -0.04 3.15 3.25 2rlfA12 PHE 47 HB3 -0.15 -0.00 -0.02 -0.04 3.06 2.84 2rlfA12 PHE 47 HD2 -0.05 0.04 -0.00 -0.04 7.28 7.23 2rlfA12 PHE 47 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.28 2rlfA12 PHE 47 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2rlfA12 PHE 48 H 0.08 -0.25 0.21 -0.55 8.34 7.83 2rlfA12 PHE 48 HA -0.06 0.11 0.47 -0.75 4.62 4.39 2rlfA12 PHE 48 HB2 -0.08 0.08 -0.45 -0.04 3.15 2.66 2rlfA12 PHE 48 HB3 -0.09 -0.10 -0.05 -0.04 3.06 2.78 2rlfA12 PHE 48 HD2 -0.14 0.02 0.06 -0.04 7.28 7.18 2rlfA12 PHE 48 HE2 -0.20 -0.06 0.03 -0.04 7.38 7.11 2rlfA12 PHE 48 HZ -0.11 -0.07 0.03 -0.04 7.32 7.12 2rlfA12 LYS 49 H 0.06 -0.21 0.18 -0.55 8.42 7.89 2rlfA12 LYS 49 HA 0.00 0.12 0.45 -0.75 4.32 4.13 2rlfA12 LYS 49 HB2 -0.00 0.08 0.18 -0.04 1.87 2.09 2rlfA12 LYS 49 HB3 0.02 0.03 0.16 -0.04 1.79 1.97 2rlfA12 LYS 49 HG2 0.05 0.03 0.15 -0.04 1.46 1.64 2rlfA12 LYS 49 HG3 0.01 -0.03 0.20 -0.04 1.46 1.59 2rlfA12 LYS 49 HD2 -0.00 0.05 0.07 -0.04 1.69 1.76 2rlfA12 LYS 49 HD3 0.02 -0.00 0.06 -0.04 1.68 1.72 2rlfA12 LYS 49 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.95 2rlfA12 LYS 49 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2rlfA12 SER 50 H -0.02 0.10 0.14 -0.55 8.46 8.13 2rlfA12 SER 50 HA -0.74 -0.06 0.42 -0.75 4.49 3.35 2rlfA12 SER 50 HB2 -0.18 -0.05 0.14 -0.04 3.95 3.82 2rlfA12 SER 50 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 2rlfA12 ILE 51 H -0.39 0.06 0.06 -0.55 8.25 7.43 2rlfA12 ILE 51 HA -0.11 0.30 0.75 -0.75 4.18 4.37 2rlfA12 ILE 51 HB -0.17 -0.05 0.09 -0.04 1.89 1.72 2rlfA12 ILE 51 HG12 -0.13 0.05 0.02 -0.04 1.49 1.39 2rlfA12 ILE 51 HG13 -0.12 0.14 -0.22 -0.04 1.21 0.97 2rlfA12 ILE 51 HG23 -0.30 -0.00 -0.03 -0.04 0.93 0.56 2rlfA12 ILE 51 HD13 -0.09 -0.00 0.00 -0.04 0.88 0.75 2rlfA12 TYR 52 H -0.72 0.05 0.06 -0.55 8.29 7.12 2rlfA12 TYR 52 HA 0.03 0.10 0.41 -0.75 4.56 4.35 2rlfA12 TYR 52 HB2 0.05 0.08 0.01 -0.04 3.06 3.16 2rlfA12 TYR 52 HB3 -0.00 0.05 0.11 -0.04 2.98 3.10 2rlfA12 TYR 52 HD2 0.02 0.07 -0.06 -0.04 7.15 7.14 2rlfA12 TYR 52 HE2 0.03 0.06 0.04 -0.04 6.85 6.94 2rlfA12 ARG 53 H -0.34 0.06 -0.59 -0.55 8.46 7.04 2rlfA12 ARG 53 HA 0.17 0.10 0.39 -0.75 4.34 4.25 2rlfA12 ARG 53 HB2 0.06 0.15 0.01 -0.04 1.90 2.07 2rlfA12 ARG 53 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.78 2rlfA12 ARG 53 HG2 0.23 0.02 -0.04 -0.04 1.67 1.84 2rlfA12 ARG 53 HG3 -0.09 -0.13 -0.03 -0.04 1.67 1.37 2rlfA12 ARG 53 HD2 0.06 0.03 -0.01 -0.04 3.22 3.25 2rlfA12 ARG 53 HD3 0.15 -0.03 -0.01 -0.04 3.22 3.29 2rlfA12 PHE 54 H 0.41 0.20 -0.26 -0.55 8.34 8.14 2rlfA12 PHE 54 HA 0.09 0.11 0.49 -0.75 4.62 4.55 2rlfA12 PHE 54 HB2 0.13 0.09 0.20 -0.04 3.15 3.52 2rlfA12 PHE 54 HB3 0.12 -0.01 0.01 -0.04 3.06 3.14 2rlfA12 PHE 54 HD2 -0.04 -0.02 0.07 -0.04 7.28 7.25 2rlfA12 PHE 54 HE2 -0.07 0.01 0.01 -0.04 7.38 7.29 2rlfA12 PHE 54 HZ -0.10 0.00 -0.01 -0.04 7.32 7.17 2rlfA12 PHE 55 H 0.50 0.45 -0.06 -0.55 8.34 8.67 2rlfA12 PHE 55 HA 0.11 0.03 0.43 -0.75 4.62 4.44 2rlfA12 PHE 55 HB2 0.13 -0.00 0.17 -0.04 3.15 3.40 2rlfA12 PHE 55 HB3 0.09 0.02 -0.02 -0.04 3.06 3.11 2rlfA12 PHE 55 HD2 0.09 -0.01 -0.01 -0.04 7.28 7.30 2rlfA12 PHE 55 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 2rlfA12 PHE 55 HZ 0.03 0.00 -0.00 -0.04 7.32 7.31 2rlfA12 GLU 56 H 0.27 0.48 -0.23 -0.55 8.60 8.57 2rlfA12 GLU 56 HA 0.11 0.06 0.48 -0.75 4.29 4.19 2rlfA12 GLU 56 HB2 0.16 -0.04 0.12 -0.04 2.09 2.28 2rlfA12 GLU 56 HB3 0.12 0.04 0.05 -0.04 1.99 2.15 2rlfA12 GLU 56 HG2 0.05 -0.05 -0.03 -0.04 2.34 2.27 2rlfA12 GLU 56 HG3 0.05 0.13 0.11 -0.04 2.34 2.58 2rlfA12 HIS 57 H 0.18 0.18 -0.53 -0.55 8.41 7.70 2rlfA12 HIS 57 HA -0.02 0.01 0.40 -0.75 4.63 4.26 2rlfA12 HIS 57 HB2 -0.13 0.10 0.16 -0.04 3.26 3.35 2rlfA12 HIS 57 HB3 -0.08 0.04 0.14 -0.04 3.20 3.26 2rlfA12 HIS 57 HD2 -0.18 -0.04 -0.01 -0.04 6.97 6.71 2rlfA12 HIS 57 HE1 -0.04 -0.04 -0.00 -0.04 7.75 7.62 2rlfA12 GLY 58 H 0.13 0.30 -0.38 -0.55 8.43 7.94 2rlfA12 GLY 58 HA2 0.12 0.04 0.54 -0.51 4.01 4.21 2rlfA12 GLY 58 HA3 0.03 -0.06 0.30 -0.51 4.01 3.76 2rlfA12 LEU 59 H 0.01 0.38 0.08 -0.55 8.37 8.29 2rlfA12 LEU 59 HA -0.01 -0.11 0.39 -0.75 4.35 3.88 2rlfA12 LEU 59 HB2 0.03 0.14 0.20 -0.04 1.64 1.97 2rlfA12 LEU 59 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 2rlfA12 LEU 59 HG -0.05 -0.03 0.07 -0.04 1.64 1.58 2rlfA12 LEU 59 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2rlfA12 LEU 59 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 2rlfA12 LYS 60 H -0.00 0.03 0.17 -0.55 8.42 8.06 2rlfA12 LYS 60 HA -0.01 0.15 0.50 -0.75 4.32 4.21 2rlfA12 LYS 60 HB2 -0.03 0.23 -0.29 -0.04 1.87 1.74 2rlfA12 LYS 60 HB3 -0.01 0.00 0.02 -0.04 1.79 1.76 2rlfA12 LYS 60 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 2rlfA12 LYS 60 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.42 2rlfA12 LYS 60 HD2 -0.05 -0.09 0.02 -0.04 1.69 1.53 2rlfA12 LYS 60 HD3 -0.08 0.07 0.00 -0.04 1.68 1.63 2rlfA12 LYS 60 HE2 -0.09 0.20 0.00 -0.04 2.99 3.06 2rlfA12 LYS 60 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88