============================================================================= 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 -22.138 -2.364 0.431 -99.200 -91.000 TRP 19 1.040 -15.438 -1.189 -2.697 -99.200 -91.000 TRP6 19 1.020 -15.121 0.830 -1.445 -99.200 -91.000 PHE 25 1.000 -18.135 8.017 -9.891 -99.200 -91.000 PHE 26 1.000 -8.598 8.185 -7.677 -99.200 -91.000 TYR 30 0.840 -6.244 20.475 -14.810 -99.200 -91.000 PHE 32 1.000 -13.171 13.739 -9.260 -99.200 -91.000 PHE 33 1.000 -6.163 18.749 -8.176 -99.200 -91.000 HIS 35 0.900 -15.929 19.308 -11.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA4 SER 23 H 0.00 0.12 -0.02 -0.55 8.46 8.01 2rlfA4 SER 23 HA 0.00 -0.05 0.17 -0.75 4.49 3.86 2rlfA4 SER 23 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2rlfA4 SER 23 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2rlfA4 ASP 24 H 0.00 0.15 0.03 -0.55 8.40 8.03 2rlfA4 ASP 24 HA 0.00 0.17 0.65 -0.75 4.63 4.70 2rlfA4 ASP 24 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 2rlfA4 ASP 24 HB3 0.00 -0.07 0.24 -0.04 2.70 2.83 2rlfA4 PRO 25 HA 0.00 0.06 0.41 -0.51 4.44 4.40 2rlfA4 PRO 25 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 2rlfA4 PRO 25 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 2rlfA4 PRO 25 HG2 0.00 0.08 -0.01 -0.04 2.03 2.07 2rlfA4 PRO 25 HG3 0.00 0.11 0.04 -0.04 2.03 2.14 2rlfA4 PRO 25 HD2 0.00 0.23 -0.10 -0.04 3.68 3.77 2rlfA4 PRO 25 HD3 0.00 0.04 0.11 -0.04 3.65 3.76 2rlfA4 LEU 26 H 0.00 0.10 -0.67 -0.55 8.37 7.26 2rlfA4 LEU 26 HA 0.00 0.08 0.32 -0.75 4.35 3.99 2rlfA4 LEU 26 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 2rlfA4 LEU 26 HB3 0.00 0.00 0.05 -0.04 1.64 1.66 2rlfA4 LEU 26 HG 0.00 -0.00 -0.15 -0.04 1.64 1.45 2rlfA4 LEU 26 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 2rlfA4 LEU 26 HD23 0.00 0.02 -0.01 -0.04 0.89 0.85 2rlfA4 VAL 27 H 0.00 0.31 -0.18 -0.55 8.24 7.83 2rlfA4 VAL 27 HA 0.01 0.08 0.49 -0.75 4.13 3.95 2rlfA4 VAL 27 HB 0.00 0.03 0.12 -0.04 2.12 2.23 2rlfA4 VAL 27 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 2rlfA4 VAL 27 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 2rlfA4 VAL 28 H 0.01 0.10 -0.13 -0.55 8.24 7.67 2rlfA4 VAL 28 HA 0.01 0.02 0.38 -0.75 4.13 3.78 2rlfA4 VAL 28 HB 0.01 0.08 0.24 -0.04 2.12 2.40 2rlfA4 VAL 28 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2rlfA4 VAL 28 HG23 0.01 0.00 0.07 -0.04 0.95 0.98 2rlfA4 ALA 29 H 0.01 0.69 -0.17 -0.55 8.40 8.38 2rlfA4 ALA 29 HA 0.01 0.01 0.42 -0.75 4.34 4.03 2rlfA4 ALA 29 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2rlfA4 ALA 30 H 0.01 0.35 -0.29 -0.55 8.40 7.92 2rlfA4 ALA 30 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2rlfA4 ALA 30 HB3 0.01 0.02 0.18 -0.04 1.41 1.58 2rlfA4 SER 31 H 0.01 0.70 0.10 -0.55 8.46 8.72 2rlfA4 SER 31 HA 0.01 0.01 0.40 -0.75 4.49 4.16 2rlfA4 SER 31 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2rlfA4 SER 31 HB3 0.01 -0.02 0.09 -0.04 3.93 3.96 2rlfA4 ILE 32 H 0.01 0.49 -0.35 -0.55 8.25 7.86 2rlfA4 ILE 32 HA 0.02 0.01 0.51 -0.75 4.18 3.97 2rlfA4 ILE 32 HB 0.01 0.11 0.18 -0.04 1.89 2.15 2rlfA4 ILE 32 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 2rlfA4 ILE 32 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 2rlfA4 ILE 32 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 2rlfA4 ILE 32 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2rlfA4 ILE 33 H 0.02 0.66 -0.05 -0.55 8.25 8.33 2rlfA4 ILE 33 HA 0.03 -0.03 0.42 -0.75 4.18 3.84 2rlfA4 ILE 33 HB 0.02 0.16 0.28 -0.04 1.89 2.31 2rlfA4 ILE 33 HG12 0.01 -0.07 0.08 -0.04 1.49 1.47 2rlfA4 ILE 33 HG13 0.01 0.07 0.16 -0.04 1.21 1.41 2rlfA4 ILE 33 HG23 0.04 -0.03 -0.03 -0.04 0.93 0.86 2rlfA4 ILE 33 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 2rlfA4 GLY 34 H 0.03 0.45 -0.43 -0.55 8.43 7.93 2rlfA4 GLY 34 HA2 0.07 0.02 0.50 -0.51 4.01 4.09 2rlfA4 GLY 34 HA3 0.03 0.06 0.30 -0.51 4.01 3.88 2rlfA4 ILE 35 H 0.04 0.49 -0.00 -0.55 8.25 8.23 2rlfA4 ILE 35 HA 0.05 -0.03 0.42 -0.75 4.18 3.86 2rlfA4 ILE 35 HB 0.03 0.10 0.23 -0.04 1.89 2.22 2rlfA4 ILE 35 HG12 0.03 -0.05 0.08 -0.04 1.49 1.50 2rlfA4 ILE 35 HG13 0.03 0.17 0.15 -0.04 1.21 1.51 2rlfA4 ILE 35 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.87 2rlfA4 ILE 35 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2rlfA4 LEU 36 H 0.05 0.52 -0.42 -0.55 8.37 7.98 2rlfA4 LEU 36 HA 0.05 0.02 0.44 -0.75 4.35 4.11 2rlfA4 LEU 36 HB2 0.04 0.14 0.15 -0.04 1.64 1.93 2rlfA4 LEU 36 HB3 0.03 0.00 0.06 -0.04 1.64 1.69 2rlfA4 LEU 36 HG 0.03 -0.02 -0.00 -0.04 1.64 1.60 2rlfA4 LEU 36 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 2rlfA4 LEU 36 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2rlfA4 HIS 37 H 0.13 0.51 0.07 -0.55 8.41 8.58 2rlfA4 HIS 37 HA 0.06 -0.02 0.37 -0.75 4.63 4.29 2rlfA4 HIS 37 HB2 0.02 0.11 0.22 -0.04 3.26 3.57 2rlfA4 HIS 37 HB3 0.02 0.04 0.09 -0.04 3.20 3.31 2rlfA4 HIS 37 HD2 -0.01 0.00 0.03 -0.04 6.97 6.94 2rlfA4 HIS 37 HE1 0.06 0.00 0.03 -0.04 7.75 7.80 2rlfA4 LEU 38 H 0.14 0.56 -0.51 -0.55 8.37 8.01 2rlfA4 LEU 38 HA 0.14 -0.01 0.46 -0.75 4.35 4.18 2rlfA4 LEU 38 HB2 0.06 0.05 0.09 -0.04 1.64 1.79 2rlfA4 LEU 38 HB3 0.08 0.06 0.23 -0.04 1.64 1.97 2rlfA4 LEU 38 HG 0.09 -0.02 -0.19 -0.04 1.64 1.48 2rlfA4 LEU 38 HD13 0.08 -0.02 0.01 -0.04 0.93 0.97 2rlfA4 LEU 38 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 2rlfA4 ILE 39 H 0.09 0.56 0.15 -0.55 8.25 8.51 2rlfA4 ILE 39 HA 0.08 -0.07 0.38 -0.75 4.18 3.82 2rlfA4 ILE 39 HB 0.06 0.19 0.23 -0.04 1.89 2.33 2rlfA4 ILE 39 HG12 0.05 -0.05 0.10 -0.04 1.49 1.54 2rlfA4 ILE 39 HG13 0.05 -0.04 0.14 -0.04 1.21 1.33 2rlfA4 ILE 39 HG23 0.05 -0.03 -0.05 -0.04 0.93 0.86 2rlfA4 ILE 39 HD13 0.04 0.01 0.04 -0.04 0.88 0.92 2rlfA4 LEU 40 H 0.14 0.48 -0.89 -0.55 8.37 7.55 2rlfA4 LEU 40 HA 0.06 -0.00 0.46 -0.75 4.35 4.12 2rlfA4 LEU 40 HB2 0.15 0.15 0.08 -0.04 1.64 1.98 2rlfA4 LEU 40 HB3 0.15 -0.03 -0.03 -0.04 1.64 1.69 2rlfA4 LEU 40 HG 0.04 -0.02 -0.08 -0.04 1.64 1.54 2rlfA4 LEU 40 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2rlfA4 LEU 40 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2rlfA4 TRP 41 H 0.39 0.73 0.22 -0.55 7.97 8.76 2rlfA4 TRP 41 HA 0.06 -0.01 0.40 -0.75 4.62 4.31 2rlfA4 TRP 41 HB2 0.06 0.01 0.20 -0.04 3.23 3.46 2rlfA4 TRP 41 HB3 0.03 0.04 0.24 -0.04 3.23 3.51 2rlfA4 TRP 41 HD1 0.01 -0.02 -0.08 -0.04 7.22 7.09 2rlfA4 TRP 41 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 2rlfA4 TRP 41 HE3 0.06 0.01 0.05 -0.04 7.59 7.66 2rlfA4 TRP 41 HZ2 0.02 -0.00 -0.00 -0.04 7.44 7.41 2rlfA4 TRP 41 HZ3 0.03 -0.00 0.00 -0.04 7.13 7.12 2rlfA4 TRP 41 HH2 0.03 0.00 0.00 -0.04 7.19 7.18 2rlfA4 ILE 42 H 0.17 0.50 -0.19 -0.55 8.25 8.18 2rlfA4 ILE 42 HA -0.21 0.03 0.45 -0.75 4.18 3.69 2rlfA4 ILE 42 HB 0.04 0.03 0.09 -0.04 1.89 2.01 2rlfA4 ILE 42 HG12 0.17 -0.03 -0.01 -0.04 1.49 1.58 2rlfA4 ILE 42 HG13 0.16 0.26 -0.02 -0.04 1.21 1.57 2rlfA4 ILE 42 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.85 2rlfA4 ILE 42 HD13 0.08 -0.02 -0.04 -0.04 0.88 0.86 2rlfA4 LEU 43 H 0.02 0.52 -0.03 -0.55 8.37 8.33 2rlfA4 LEU 43 HA 0.04 -0.07 0.37 -0.75 4.35 3.94 2rlfA4 LEU 43 HB2 0.04 0.03 0.23 -0.04 1.64 1.90 2rlfA4 LEU 43 HB3 0.02 0.08 0.21 -0.04 1.64 1.91 2rlfA4 LEU 43 HG 0.07 -0.00 -0.08 -0.04 1.64 1.59 2rlfA4 LEU 43 HD13 0.08 -0.03 0.09 -0.04 0.93 1.04 2rlfA4 LEU 43 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2rlfA4 ASP 44 H -0.12 0.47 -0.68 -0.55 8.40 7.52 2rlfA4 ASP 44 HA -0.39 0.05 0.70 -0.75 4.63 4.24 2rlfA4 ASP 44 HB2 -0.27 0.09 0.07 -0.04 2.71 2.56 2rlfA4 ASP 44 HB3 -0.30 -0.08 0.07 -0.04 2.70 2.34 2rlfA4 ARG 45 H -0.35 0.47 0.05 -0.55 8.46 8.08 2rlfA4 ARG 45 HA -0.29 0.05 0.52 -0.75 4.34 3.87 2rlfA4 ARG 45 HB2 -0.46 0.08 0.29 -0.04 1.90 1.77 2rlfA4 ARG 45 HB3 -0.24 -0.08 0.02 -0.04 1.80 1.46 2rlfA4 ARG 45 HG2 -1.55 0.03 0.06 -0.04 1.67 0.18 2rlfA4 ARG 45 HG3 -1.31 -0.08 0.01 -0.04 1.67 0.24 2rlfA4 ARG 45 HD2 -0.15 -0.06 0.02 -0.04 3.22 2.99 2rlfA4 ARG 45 HD3 -0.20 0.02 0.09 -0.04 3.22 3.09 2rlfA4 LEU 46 H 0.01 0.44 -0.26 -0.55 8.37 8.01 2rlfA4 LEU 46 HA 0.06 0.02 0.33 -0.75 4.35 4.01 2rlfA4 LEU 46 HB2 0.14 0.09 -0.03 -0.04 1.64 1.79 2rlfA4 LEU 46 HB3 0.05 -0.09 0.09 -0.04 1.64 1.65 2rlfA4 LEU 46 HG 0.03 0.24 -0.03 -0.04 1.64 1.84 2rlfA4 LEU 46 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.87 2rlfA4 LEU 46 HD23 -0.00 -0.04 -0.09 -0.04 0.89 0.72 2rlfA4 PHE 47 H 0.34 0.29 -0.96 -0.55 8.34 7.46 2rlfA4 PHE 47 HA 0.05 -0.08 0.40 -0.75 4.62 4.23 2rlfA4 PHE 47 HB2 -0.04 0.33 0.22 -0.04 3.15 3.61 2rlfA4 PHE 47 HB3 0.02 -0.08 0.17 -0.04 3.06 3.13 2rlfA4 PHE 47 HD2 0.06 -0.03 -0.02 -0.04 7.28 7.25 2rlfA4 PHE 47 HE2 0.02 0.01 0.03 -0.04 7.38 7.39 2rlfA4 PHE 47 HZ 0.01 -0.04 0.01 -0.04 7.32 7.26 2rlfA4 PHE 48 H 0.09 0.40 0.39 -0.55 8.34 8.66 2rlfA4 PHE 48 HA -0.17 0.08 0.51 -0.75 4.62 4.28 2rlfA4 PHE 48 HB2 -0.04 0.11 -0.40 -0.04 3.15 2.78 2rlfA4 PHE 48 HB3 -0.06 -0.07 0.07 -0.04 3.06 2.96 2rlfA4 PHE 48 HD2 -0.09 0.06 0.05 -0.04 7.28 7.25 2rlfA4 PHE 48 HE2 -0.08 -0.05 0.03 -0.04 7.38 7.25 2rlfA4 PHE 48 HZ -0.06 -0.05 0.03 -0.04 7.32 7.20 2rlfA4 LYS 49 H 0.03 0.01 0.14 -0.55 8.42 8.05 2rlfA4 LYS 49 HA 0.05 0.10 0.45 -0.75 4.32 4.16 2rlfA4 LYS 49 HB2 0.00 0.03 0.22 -0.04 1.87 2.08 2rlfA4 LYS 49 HB3 0.01 -0.05 0.23 -0.04 1.79 1.94 2rlfA4 LYS 49 HG2 -0.01 0.00 0.09 -0.04 1.46 1.50 2rlfA4 LYS 49 HG3 0.01 0.05 0.13 -0.04 1.46 1.61 2rlfA4 LYS 49 HD2 -0.09 0.06 0.05 -0.04 1.69 1.68 2rlfA4 LYS 49 HD3 -0.13 -0.02 0.11 -0.04 1.68 1.60 2rlfA4 LYS 49 HE2 -0.04 -0.05 0.08 -0.04 2.99 2.94 2rlfA4 LYS 49 HE3 -0.08 0.02 0.04 -0.04 2.99 2.92 2rlfA4 SER 50 H 0.03 0.09 0.13 -0.55 8.46 8.16 2rlfA4 SER 50 HA 0.04 0.01 0.43 -0.75 4.49 4.21 2rlfA4 SER 50 HB2 0.05 0.03 0.13 -0.04 3.95 4.12 2rlfA4 SER 50 HB3 0.05 -0.09 0.06 -0.04 3.93 3.91 2rlfA4 ILE 51 H 0.04 0.12 0.27 -0.55 8.25 8.13 2rlfA4 ILE 51 HA 0.03 0.22 0.72 -0.75 4.18 4.40 2rlfA4 ILE 51 HB -0.05 -0.04 0.16 -0.04 1.89 1.92 2rlfA4 ILE 51 HG12 -0.07 0.00 0.03 -0.04 1.49 1.41 2rlfA4 ILE 51 HG13 0.04 0.31 -0.04 -0.04 1.21 1.49 2rlfA4 ILE 51 HG23 -0.23 -0.01 -0.03 -0.04 0.93 0.62 2rlfA4 ILE 51 HD13 0.08 -0.01 0.05 -0.04 0.88 0.96 2rlfA4 TYR 52 H 0.13 0.07 0.08 -0.55 8.29 8.02 2rlfA4 TYR 52 HA -0.11 0.10 0.41 -0.75 4.56 4.20 2rlfA4 TYR 52 HB2 -0.06 -0.02 0.15 -0.04 3.06 3.08 2rlfA4 TYR 52 HB3 -0.03 0.06 -0.06 -0.04 2.98 2.90 2rlfA4 TYR 52 HD2 -0.09 -0.01 -0.00 -0.04 7.15 7.01 2rlfA4 TYR 52 HE2 -0.02 0.03 0.00 -0.04 6.85 6.81 2rlfA4 ARG 53 H 0.10 0.07 -0.69 -0.55 8.46 7.39 2rlfA4 ARG 53 HA -0.23 0.10 0.40 -0.75 4.34 3.86 2rlfA4 ARG 53 HB2 -0.02 0.06 -0.04 -0.04 1.90 1.86 2rlfA4 ARG 53 HB3 -0.50 0.07 -0.11 -0.04 1.80 1.22 2rlfA4 ARG 53 HG2 -0.11 0.05 0.00 -0.04 1.67 1.57 2rlfA4 ARG 53 HG3 -0.02 -0.06 -0.05 -0.04 1.67 1.49 2rlfA4 ARG 53 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.11 2rlfA4 ARG 53 HD3 -0.06 0.05 -0.02 -0.04 3.22 3.14 2rlfA4 PHE 54 H 0.35 0.23 -0.24 -0.55 8.34 8.13 2rlfA4 PHE 54 HA -0.11 0.09 0.46 -0.75 4.62 4.31 2rlfA4 PHE 54 HB2 0.08 0.10 0.15 -0.04 3.15 3.45 2rlfA4 PHE 54 HB3 0.04 0.00 0.03 -0.04 3.06 3.08 2rlfA4 PHE 54 HD2 -0.05 -0.04 0.05 -0.04 7.28 7.20 2rlfA4 PHE 54 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.26 2rlfA4 PHE 54 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 2rlfA4 PHE 55 H 0.32 0.32 -0.19 -0.55 8.34 8.24 2rlfA4 PHE 55 HA -0.05 0.04 0.44 -0.75 4.62 4.30 2rlfA4 PHE 55 HB2 -0.33 0.00 0.16 -0.04 3.15 2.95 2rlfA4 PHE 55 HB3 -0.29 0.02 -0.03 -0.04 3.06 2.71 2rlfA4 PHE 55 HD2 -0.07 -0.02 -0.02 -0.04 7.28 7.12 2rlfA4 PHE 55 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.32 2rlfA4 PHE 55 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2rlfA4 GLU 56 H -0.06 0.43 -0.16 -0.55 8.60 8.27 2rlfA4 GLU 56 HA -0.01 0.04 0.40 -0.75 4.29 3.96 2rlfA4 GLU 56 HB2 -0.04 0.08 0.14 -0.04 2.09 2.23 2rlfA4 GLU 56 HB3 0.07 0.00 -0.03 -0.04 1.99 1.99 2rlfA4 GLU 56 HG2 0.06 -0.06 0.01 -0.04 2.34 2.31 2rlfA4 GLU 56 HG3 0.02 0.00 0.02 -0.04 2.34 2.33 2rlfA4 HIS 57 H -0.04 0.20 -0.49 -0.55 8.41 7.53 2rlfA4 HIS 57 HA -0.05 -0.00 0.40 -0.75 4.63 4.23 2rlfA4 HIS 57 HB2 -0.08 0.03 0.21 -0.04 3.26 3.38 2rlfA4 HIS 57 HB3 -0.09 -0.07 -0.00 -0.04 3.20 3.00 2rlfA4 HIS 57 HD2 -0.37 -0.06 -0.07 -0.04 6.97 6.43 2rlfA4 HIS 57 HE1 -0.06 -0.08 -0.02 -0.04 7.75 7.55 2rlfA4 GLY 58 H 0.06 0.39 -0.15 -0.55 8.43 8.18 2rlfA4 GLY 58 HA2 0.00 -0.01 0.45 -0.51 4.01 3.94 2rlfA4 GLY 58 HA3 -0.03 -0.07 0.33 -0.51 4.01 3.72 2rlfA4 LEU 59 H -0.06 0.31 0.06 -0.55 8.37 8.14 2rlfA4 LEU 59 HA -0.04 -0.07 0.38 -0.75 4.35 3.87 2rlfA4 LEU 59 HB2 -0.06 0.20 0.15 -0.04 1.64 1.89 2rlfA4 LEU 59 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 2rlfA4 LEU 59 HG -0.09 -0.03 0.05 -0.04 1.64 1.53 2rlfA4 LEU 59 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.81 2rlfA4 LEU 59 HD23 -0.03 -0.03 0.05 -0.04 0.89 0.84 2rlfA4 LYS 60 H -0.01 0.04 0.09 -0.55 8.42 7.98 2rlfA4 LYS 60 HA -0.00 0.30 0.49 -0.75 4.32 4.35 2rlfA4 LYS 60 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.87 2rlfA4 LYS 60 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.81 2rlfA4 LYS 60 HG2 -0.01 0.21 -0.09 -0.04 1.46 1.54 2rlfA4 LYS 60 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.39 2rlfA4 LYS 60 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 2rlfA4 LYS 60 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 2rlfA4 LYS 60 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2rlfA4 LYS 60 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95