============================================================================= 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 -22.105 -2.659 0.010 -99.200 -91.000 TRP 19 1.040 -16.081 -1.542 -3.212 -99.200 -91.000 TRP6 19 1.020 -15.930 0.468 -1.917 -99.200 -91.000 PHE 25 1.000 -18.002 7.080 -11.635 -99.200 -91.000 PHE 26 1.000 -9.110 4.468 -14.347 -99.200 -91.000 TYR 30 0.840 -8.371 20.776 -14.548 -99.200 -91.000 PHE 32 1.000 -13.913 13.625 -9.125 -99.200 -91.000 PHE 33 1.000 -6.702 18.248 -7.688 -99.200 -91.000 HIS 35 0.900 -17.942 19.829 -8.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA14 SER 23 H 0.00 -0.05 0.13 -0.55 8.46 8.00 2rlfA14 SER 23 HA 0.00 -0.00 0.17 -0.75 4.49 3.90 2rlfA14 SER 23 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2rlfA14 SER 23 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2rlfA14 ASP 24 H 0.00 -0.02 0.05 -0.55 8.40 7.88 2rlfA14 ASP 24 HA 0.00 0.12 0.47 -0.75 4.63 4.47 2rlfA14 ASP 24 HB2 0.00 -0.07 0.23 -0.04 2.71 2.83 2rlfA14 ASP 24 HB3 0.00 0.26 0.02 -0.04 2.70 2.94 2rlfA14 PRO 25 HA 0.00 0.06 0.42 -0.51 4.44 4.41 2rlfA14 PRO 25 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 2rlfA14 PRO 25 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 2rlfA14 PRO 25 HG2 0.00 0.08 0.03 -0.04 2.03 2.10 2rlfA14 PRO 25 HG3 0.00 0.12 0.06 -0.04 2.03 2.18 2rlfA14 PRO 25 HD2 0.00 0.23 0.05 -0.04 3.68 3.92 2rlfA14 PRO 25 HD3 0.00 0.03 0.19 -0.04 3.65 3.83 2rlfA14 LEU 26 H 0.00 0.10 -0.61 -0.55 8.37 7.31 2rlfA14 LEU 26 HA 0.00 0.07 0.32 -0.75 4.35 3.99 2rlfA14 LEU 26 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 2rlfA14 LEU 26 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 2rlfA14 LEU 26 HG 0.00 -0.01 -0.11 -0.04 1.64 1.49 2rlfA14 LEU 26 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 2rlfA14 LEU 26 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2rlfA14 VAL 27 H 0.00 0.36 -0.22 -0.55 8.24 7.83 2rlfA14 VAL 27 HA 0.00 0.07 0.49 -0.75 4.13 3.95 2rlfA14 VAL 27 HB 0.00 0.02 0.11 -0.04 2.12 2.21 2rlfA14 VAL 27 HG13 0.00 0.00 -0.03 -0.04 0.97 0.91 2rlfA14 VAL 27 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 2rlfA14 VAL 28 H 0.00 0.10 -0.09 -0.55 8.24 7.70 2rlfA14 VAL 28 HA 0.01 0.02 0.38 -0.75 4.13 3.78 2rlfA14 VAL 28 HB 0.01 0.10 0.24 -0.04 2.12 2.42 2rlfA14 VAL 28 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2rlfA14 VAL 28 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 2rlfA14 ALA 29 H 0.01 0.58 -0.18 -0.55 8.40 8.27 2rlfA14 ALA 29 HA 0.01 0.02 0.42 -0.75 4.34 4.03 2rlfA14 ALA 29 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 2rlfA14 ALA 30 H 0.01 0.36 -0.27 -0.55 8.40 7.95 2rlfA14 ALA 30 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2rlfA14 ALA 30 HB3 0.01 0.03 0.18 -0.04 1.41 1.59 2rlfA14 SER 31 H 0.01 0.73 0.10 -0.55 8.46 8.75 2rlfA14 SER 31 HA 0.01 0.01 0.40 -0.75 4.49 4.15 2rlfA14 SER 31 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2rlfA14 SER 31 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2rlfA14 ILE 32 H 0.01 0.49 -0.36 -0.55 8.25 7.84 2rlfA14 ILE 32 HA 0.02 0.01 0.51 -0.75 4.18 3.97 2rlfA14 ILE 32 HB 0.01 0.11 0.19 -0.04 1.89 2.16 2rlfA14 ILE 32 HG12 0.01 -0.04 0.03 -0.04 1.49 1.46 2rlfA14 ILE 32 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 2rlfA14 ILE 32 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 2rlfA14 ILE 32 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.79 2rlfA14 ILE 33 H 0.02 0.66 -0.04 -0.55 8.25 8.34 2rlfA14 ILE 33 HA 0.03 -0.03 0.42 -0.75 4.18 3.85 2rlfA14 ILE 33 HB 0.02 0.16 0.28 -0.04 1.89 2.30 2rlfA14 ILE 33 HG12 0.02 -0.07 0.08 -0.04 1.49 1.48 2rlfA14 ILE 33 HG13 0.02 0.07 0.16 -0.04 1.21 1.41 2rlfA14 ILE 33 HG23 0.04 -0.03 -0.03 -0.04 0.93 0.87 2rlfA14 ILE 33 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.74 2rlfA14 GLY 34 H 0.03 0.46 -0.42 -0.55 8.43 7.95 2rlfA14 GLY 34 HA2 0.05 0.02 0.51 -0.51 4.01 4.08 2rlfA14 GLY 34 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 2rlfA14 ILE 35 H 0.03 0.49 -0.00 -0.55 8.25 8.22 2rlfA14 ILE 35 HA 0.04 -0.02 0.42 -0.75 4.18 3.87 2rlfA14 ILE 35 HB 0.03 0.09 0.22 -0.04 1.89 2.19 2rlfA14 ILE 35 HG12 0.02 -0.05 0.08 -0.04 1.49 1.50 2rlfA14 ILE 35 HG13 0.02 0.16 0.15 -0.04 1.21 1.50 2rlfA14 ILE 35 HG23 0.03 -0.02 -0.00 -0.04 0.93 0.90 2rlfA14 ILE 35 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2rlfA14 LEU 36 H 0.05 0.45 -0.55 -0.55 8.37 7.78 2rlfA14 LEU 36 HA 0.06 0.03 0.50 -0.75 4.35 4.18 2rlfA14 LEU 36 HB2 0.04 0.16 0.17 -0.04 1.64 1.97 2rlfA14 LEU 36 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 2rlfA14 LEU 36 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 2rlfA14 LEU 36 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2rlfA14 LEU 36 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 2rlfA14 HIS 37 H 0.14 0.51 0.12 -0.55 8.41 8.63 2rlfA14 HIS 37 HA 0.07 -0.02 0.37 -0.75 4.63 4.30 2rlfA14 HIS 37 HB2 0.02 0.08 0.22 -0.04 3.26 3.54 2rlfA14 HIS 37 HB3 0.02 0.04 0.09 -0.04 3.20 3.31 2rlfA14 HIS 37 HD2 -0.01 0.00 0.03 -0.04 6.97 6.94 2rlfA14 HIS 37 HE1 0.07 0.00 0.04 -0.04 7.75 7.82 2rlfA14 LEU 38 H 0.14 0.48 -0.53 -0.55 8.37 7.92 2rlfA14 LEU 38 HA 0.15 0.00 0.45 -0.75 4.35 4.20 2rlfA14 LEU 38 HB2 0.05 0.06 0.09 -0.04 1.64 1.79 2rlfA14 LEU 38 HB3 0.07 0.02 0.18 -0.04 1.64 1.87 2rlfA14 LEU 38 HG 0.09 -0.01 -0.20 -0.04 1.64 1.47 2rlfA14 LEU 38 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 2rlfA14 LEU 38 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.87 2rlfA14 ILE 39 H 0.09 0.50 0.10 -0.55 8.25 8.39 2rlfA14 ILE 39 HA 0.08 -0.05 0.38 -0.75 4.18 3.84 2rlfA14 ILE 39 HB 0.06 0.20 0.27 -0.04 1.89 2.39 2rlfA14 ILE 39 HG12 0.04 -0.05 0.09 -0.04 1.49 1.54 2rlfA14 ILE 39 HG13 0.05 -0.03 0.15 -0.04 1.21 1.33 2rlfA14 ILE 39 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.83 2rlfA14 ILE 39 HD13 0.03 0.00 0.05 -0.04 0.88 0.93 2rlfA14 LEU 40 H 0.14 0.68 -0.50 -0.55 8.37 8.14 2rlfA14 LEU 40 HA 0.08 -0.01 0.42 -0.75 4.35 4.09 2rlfA14 LEU 40 HB2 0.13 0.15 0.05 -0.04 1.64 1.93 2rlfA14 LEU 40 HB3 0.12 -0.02 -0.03 -0.04 1.64 1.67 2rlfA14 LEU 40 HG 0.05 -0.02 -0.04 -0.04 1.64 1.59 2rlfA14 LEU 40 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2rlfA14 LEU 40 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2rlfA14 TRP 41 H 0.41 0.73 0.13 -0.55 7.97 8.69 2rlfA14 TRP 41 HA 0.08 -0.03 0.40 -0.75 4.62 4.31 2rlfA14 TRP 41 HB2 0.15 0.02 0.21 -0.04 3.23 3.58 2rlfA14 TRP 41 HB3 0.06 0.05 0.24 -0.04 3.23 3.53 2rlfA14 TRP 41 HD1 0.01 -0.01 -0.11 -0.04 7.22 7.07 2rlfA14 TRP 41 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.11 2rlfA14 TRP 41 HE3 0.11 0.00 0.05 -0.04 7.59 7.71 2rlfA14 TRP 41 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.40 2rlfA14 TRP 41 HZ3 0.04 -0.01 0.01 -0.04 7.13 7.13 2rlfA14 TRP 41 HH2 0.01 -0.00 0.00 -0.04 7.19 7.16 2rlfA14 ILE 42 H 0.21 0.61 -0.19 -0.55 8.25 8.33 2rlfA14 ILE 42 HA -0.10 0.00 0.43 -0.75 4.18 3.77 2rlfA14 ILE 42 HB 0.05 0.09 0.11 -0.04 1.89 2.10 2rlfA14 ILE 42 HG12 0.14 -0.04 0.00 -0.04 1.49 1.55 2rlfA14 ILE 42 HG13 0.19 0.19 0.02 -0.04 1.21 1.57 2rlfA14 ILE 42 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 2rlfA14 ILE 42 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 2rlfA14 LEU 43 H 0.04 0.65 -0.04 -0.55 8.37 8.47 2rlfA14 LEU 43 HA 0.02 -0.07 0.40 -0.75 4.35 3.95 2rlfA14 LEU 43 HB2 0.05 0.09 0.22 -0.04 1.64 1.96 2rlfA14 LEU 43 HB3 0.05 0.10 0.20 -0.04 1.64 1.95 2rlfA14 LEU 43 HG 0.12 -0.01 -0.07 -0.04 1.64 1.64 2rlfA14 LEU 43 HD13 0.04 -0.02 0.07 -0.04 0.93 0.98 2rlfA14 LEU 43 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 2rlfA14 ASP 44 H -0.07 0.55 -0.40 -0.55 8.40 7.93 2rlfA14 ASP 44 HA 0.08 0.03 0.63 -0.75 4.63 4.61 2rlfA14 ASP 44 HB2 -0.35 0.10 0.08 -0.04 2.71 2.51 2rlfA14 ASP 44 HB3 -0.21 -0.07 0.08 -0.04 2.70 2.46 2rlfA14 ARG 45 H -0.29 0.44 -0.04 -0.55 8.46 8.01 2rlfA14 ARG 45 HA -0.28 0.04 0.51 -0.75 4.34 3.86 2rlfA14 ARG 45 HB2 -0.29 0.07 0.25 -0.04 1.90 1.89 2rlfA14 ARG 45 HB3 -0.20 -0.07 0.02 -0.04 1.80 1.51 2rlfA14 ARG 45 HG2 -1.17 0.02 0.04 -0.04 1.67 0.52 2rlfA14 ARG 45 HG3 -0.74 -0.08 -0.01 -0.04 1.67 0.80 2rlfA14 ARG 45 HD2 -0.06 -0.05 0.01 -0.04 3.22 3.08 2rlfA14 ARG 45 HD3 -0.21 0.05 0.08 -0.04 3.22 3.10 2rlfA14 LEU 46 H -0.05 0.42 -0.23 -0.55 8.37 7.97 2rlfA14 LEU 46 HA -0.16 -0.01 0.32 -0.75 4.35 3.75 2rlfA14 LEU 46 HB2 -0.08 0.07 -0.00 -0.04 1.64 1.59 2rlfA14 LEU 46 HB3 -0.10 -0.09 0.05 -0.04 1.64 1.46 2rlfA14 LEU 46 HG -0.04 0.25 0.05 -0.04 1.64 1.86 2rlfA14 LEU 46 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 2rlfA14 LEU 46 HD23 -0.10 -0.04 -0.06 -0.04 0.89 0.66 2rlfA14 PHE 47 H 0.26 0.23 -0.65 -0.55 8.34 7.63 2rlfA14 PHE 47 HA 0.11 -0.16 0.40 -0.75 4.62 4.22 2rlfA14 PHE 47 HB2 -0.03 0.35 0.20 -0.04 3.15 3.63 2rlfA14 PHE 47 HB3 0.05 -0.08 0.03 -0.04 3.06 3.03 2rlfA14 PHE 47 HD2 0.05 0.06 0.09 -0.04 7.28 7.44 2rlfA14 PHE 47 HE2 0.02 -0.00 0.02 -0.04 7.38 7.38 2rlfA14 PHE 47 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 2rlfA14 PHE 48 H 0.27 -0.15 0.34 -0.55 8.34 8.24 2rlfA14 PHE 48 HA 0.01 0.04 0.41 -0.75 4.62 4.33 2rlfA14 PHE 48 HB2 -0.02 -0.08 0.18 -0.04 3.15 3.19 2rlfA14 PHE 48 HB3 -0.02 0.23 -0.49 -0.04 3.06 2.74 2rlfA14 PHE 48 HD2 -0.04 0.04 0.04 -0.04 7.28 7.29 2rlfA14 PHE 48 HE2 -0.03 -0.06 -0.02 -0.04 7.38 7.23 2rlfA14 PHE 48 HZ -0.02 -0.06 -0.02 -0.04 7.32 7.18 2rlfA14 LYS 49 H 0.01 -0.13 0.19 -0.55 8.42 7.93 2rlfA14 LYS 49 HA -0.58 0.09 0.41 -0.75 4.32 3.49 2rlfA14 LYS 49 HB2 -0.03 0.06 0.22 -0.04 1.87 2.07 2rlfA14 LYS 49 HB3 -0.11 -0.07 0.25 -0.04 1.79 1.82 2rlfA14 LYS 49 HG2 -0.08 0.05 0.09 -0.04 1.46 1.48 2rlfA14 LYS 49 HG3 -0.03 -0.07 0.17 -0.04 1.46 1.49 2rlfA14 LYS 49 HD2 -0.10 0.04 0.05 -0.04 1.69 1.64 2rlfA14 LYS 49 HD3 -0.08 0.01 0.08 -0.04 1.68 1.65 2rlfA14 LYS 49 HE2 -0.04 -0.05 0.08 -0.04 2.99 2.94 2rlfA14 LYS 49 HE3 -0.05 0.01 0.06 -0.04 2.99 2.97 2rlfA14 SER 50 H -0.07 0.06 0.15 -0.55 8.46 8.06 2rlfA14 SER 50 HA -0.07 0.09 0.49 -0.75 4.49 4.24 2rlfA14 SER 50 HB2 0.05 -0.04 0.01 -0.04 3.95 3.93 2rlfA14 SER 50 HB3 0.02 -0.02 0.13 -0.04 3.93 4.01 2rlfA14 ILE 51 H -0.02 0.11 0.25 -0.55 8.25 8.04 2rlfA14 ILE 51 HA 0.16 0.25 0.81 -0.75 4.18 4.65 2rlfA14 ILE 51 HB -0.13 -0.01 0.13 -0.04 1.89 1.83 2rlfA14 ILE 51 HG12 -0.11 0.01 0.00 -0.04 1.49 1.35 2rlfA14 ILE 51 HG13 -0.06 0.17 -0.26 -0.04 1.21 1.02 2rlfA14 ILE 51 HG23 -0.28 -0.01 -0.02 -0.04 0.93 0.58 2rlfA14 ILE 51 HD13 -0.09 0.01 0.03 -0.04 0.88 0.79 2rlfA14 TYR 52 H 0.10 0.05 0.13 -0.55 8.29 8.01 2rlfA14 TYR 52 HA -0.07 0.08 0.39 -0.75 4.56 4.20 2rlfA14 TYR 52 HB2 -0.06 0.03 0.14 -0.04 3.06 3.13 2rlfA14 TYR 52 HB3 -0.01 0.01 0.03 -0.04 2.98 2.97 2rlfA14 TYR 52 HD2 0.02 0.00 -0.07 -0.04 7.15 7.06 2rlfA14 TYR 52 HE2 0.06 0.04 -0.02 -0.04 6.85 6.88 2rlfA14 ARG 53 H 0.14 0.02 -0.91 -0.55 8.46 7.16 2rlfA14 ARG 53 HA -0.04 0.11 0.38 -0.75 4.34 4.04 2rlfA14 ARG 53 HB2 -0.05 0.06 -0.04 -0.04 1.90 1.83 2rlfA14 ARG 53 HB3 -0.18 0.06 -0.05 -0.04 1.80 1.59 2rlfA14 ARG 53 HG2 0.09 -0.12 -0.12 -0.04 1.67 1.47 2rlfA14 ARG 53 HG3 0.04 0.04 -0.06 -0.04 1.67 1.65 2rlfA14 ARG 53 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.17 2rlfA14 ARG 53 HD3 0.01 0.04 -0.02 -0.04 3.22 3.20 2rlfA14 PHE 54 H 0.40 0.29 -0.12 -0.55 8.34 8.36 2rlfA14 PHE 54 HA 0.06 0.12 0.48 -0.75 4.62 4.52 2rlfA14 PHE 54 HB2 0.15 0.05 0.15 -0.04 3.15 3.46 2rlfA14 PHE 54 HB3 0.09 0.02 0.02 -0.04 3.06 3.15 2rlfA14 PHE 54 HD2 -0.01 -0.01 0.06 -0.04 7.28 7.28 2rlfA14 PHE 54 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 2rlfA14 PHE 54 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 2rlfA14 PHE 55 H 0.38 0.28 -0.11 -0.55 8.34 8.34 2rlfA14 PHE 55 HA 0.00 0.04 0.38 -0.75 4.62 4.29 2rlfA14 PHE 55 HB2 -0.16 -0.03 0.14 -0.04 3.15 3.06 2rlfA14 PHE 55 HB3 -0.13 0.03 -0.02 -0.04 3.06 2.90 2rlfA14 PHE 55 HD2 0.06 -0.04 -0.02 -0.04 7.28 7.24 2rlfA14 PHE 55 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 2rlfA14 PHE 55 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2rlfA14 GLU 56 H -0.25 0.41 -0.28 -0.55 8.60 7.93 2rlfA14 GLU 56 HA -0.14 0.05 0.45 -0.75 4.29 3.89 2rlfA14 GLU 56 HB2 -0.77 -0.01 0.13 -0.04 2.09 1.39 2rlfA14 GLU 56 HB3 -0.17 0.05 0.02 -0.04 1.99 1.85 2rlfA14 GLU 56 HG2 -0.06 0.14 0.11 -0.04 2.34 2.49 2rlfA14 GLU 56 HG3 -0.01 -0.09 0.03 -0.04 2.34 2.23 2rlfA14 HIS 57 H 0.04 0.12 -0.54 -0.55 8.41 7.48 2rlfA14 HIS 57 HA -0.07 0.00 0.42 -0.75 4.63 4.23 2rlfA14 HIS 57 HB2 -0.15 0.09 0.17 -0.04 3.26 3.33 2rlfA14 HIS 57 HB3 -0.04 0.03 0.14 -0.04 3.20 3.29 2rlfA14 HIS 57 HD2 -0.11 -0.04 0.00 -0.04 6.97 6.78 2rlfA14 HIS 57 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 2rlfA14 GLY 58 H 0.07 0.32 -0.28 -0.55 8.43 7.99 2rlfA14 GLY 58 HA2 0.04 0.01 0.54 -0.51 4.01 4.09 2rlfA14 GLY 58 HA3 0.00 -0.11 0.31 -0.51 4.01 3.70 2rlfA14 LEU 59 H -0.05 0.32 0.10 -0.55 8.37 8.20 2rlfA14 LEU 59 HA -0.04 -0.06 0.49 -0.75 4.35 3.98 2rlfA14 LEU 59 HB2 -0.04 0.05 0.11 -0.04 1.64 1.72 2rlfA14 LEU 59 HB3 -0.03 -0.08 0.02 -0.04 1.64 1.51 2rlfA14 LEU 59 HG -0.10 0.01 0.09 -0.04 1.64 1.60 2rlfA14 LEU 59 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.82 2rlfA14 LEU 59 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 2rlfA14 LYS 60 H -0.03 -0.03 0.09 -0.55 8.42 7.89 2rlfA14 LYS 60 HA -0.03 -0.03 0.20 -0.75 4.32 3.70 2rlfA14 LYS 60 HB2 -0.01 -0.11 -0.27 -0.04 1.87 1.43 2rlfA14 LYS 60 HB3 -0.03 0.22 0.10 -0.04 1.79 2.04 2rlfA14 LYS 60 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2rlfA14 LYS 60 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.38 2rlfA14 LYS 60 HD2 0.00 -0.05 -0.00 -0.04 1.69 1.60 2rlfA14 LYS 60 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2rlfA14 LYS 60 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 2rlfA14 LYS 60 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92