============================================================================= 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 -17.909 -5.304 3.261 -99.200 -91.000 TRP 19 1.040 -18.686 1.880 4.872 -99.200 -91.000 TRP6 19 1.020 -17.344 3.115 3.316 -99.200 -91.000 PHE 25 1.000 -6.533 7.297 10.935 -99.200 -91.000 PHE 26 1.000 -11.099 8.980 4.246 -99.200 -91.000 TYR 30 0.840 -0.388 16.455 9.338 -99.200 -91.000 PHE 32 1.000 -3.349 9.838 3.517 -99.200 -91.000 PHE 33 1.000 -2.379 17.951 0.279 -99.200 -91.000 HIS 35 0.900 3.391 8.451 1.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfC1 SER 23 H 0.00 0.04 0.08 -0.55 8.46 8.03 2rlfC1 SER 23 HA 0.00 -0.02 0.14 -0.75 4.49 3.86 2rlfC1 SER 23 HB2 0.00 0.01 -0.00 -0.04 3.95 3.92 2rlfC1 SER 23 HB3 0.00 -0.17 0.10 -0.04 3.93 3.82 2rlfC1 ASP 24 H 0.00 0.09 -0.02 -0.55 8.40 7.92 2rlfC1 ASP 24 HA 0.00 0.19 0.59 -0.75 4.63 4.66 2rlfC1 ASP 24 HB2 0.00 -0.11 0.23 -0.04 2.71 2.79 2rlfC1 ASP 24 HB3 0.00 0.21 0.07 -0.04 2.70 2.93 2rlfC1 PRO 25 HA 0.00 0.02 0.37 -0.51 4.44 4.33 2rlfC1 PRO 25 HB2 0.00 0.09 -0.03 -0.04 2.28 2.29 2rlfC1 PRO 25 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 2rlfC1 PRO 25 HG2 0.00 0.12 0.04 -0.04 2.03 2.14 2rlfC1 PRO 25 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2rlfC1 PRO 25 HD2 0.00 0.21 0.06 -0.04 3.68 3.91 2rlfC1 PRO 25 HD3 0.00 0.06 0.01 -0.04 3.65 3.69 2rlfC1 LEU 26 H 0.00 0.03 -1.16 -0.55 8.37 6.70 2rlfC1 LEU 26 HA 0.00 0.06 0.32 -0.75 4.35 3.98 2rlfC1 LEU 26 HB2 0.00 0.02 0.07 -0.04 1.64 1.68 2rlfC1 LEU 26 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 2rlfC1 LEU 26 HG 0.00 -0.01 -0.13 -0.04 1.64 1.46 2rlfC1 LEU 26 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2rlfC1 LEU 26 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2rlfC1 VAL 27 H 0.00 0.39 -0.08 -0.55 8.24 8.00 2rlfC1 VAL 27 HA 0.00 0.09 0.50 -0.75 4.13 3.97 2rlfC1 VAL 27 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 2rlfC1 VAL 27 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 2rlfC1 VAL 27 HG23 0.00 0.04 0.06 -0.04 0.95 1.01 2rlfC1 VAL 28 H 0.00 0.07 -0.14 -0.55 8.24 7.63 2rlfC1 VAL 28 HA 0.01 0.02 0.38 -0.75 4.13 3.78 2rlfC1 VAL 28 HB 0.01 0.09 0.24 -0.04 2.12 2.41 2rlfC1 VAL 28 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 2rlfC1 VAL 28 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 2rlfC1 ALA 29 H 0.01 0.71 -0.14 -0.55 8.40 8.43 2rlfC1 ALA 29 HA 0.01 0.01 0.42 -0.75 4.34 4.02 2rlfC1 ALA 29 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 2rlfC1 ALA 30 H 0.01 0.33 -0.36 -0.55 8.40 7.82 2rlfC1 ALA 30 HA 0.01 0.02 0.49 -0.75 4.34 4.10 2rlfC1 ALA 30 HB3 0.00 0.02 0.19 -0.04 1.41 1.59 2rlfC1 SER 31 H 0.01 0.71 0.11 -0.55 8.46 8.75 2rlfC1 SER 31 HA 0.02 0.01 0.41 -0.75 4.49 4.18 2rlfC1 SER 31 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2rlfC1 SER 31 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2rlfC1 ILE 32 H 0.01 0.51 -0.30 -0.55 8.25 7.93 2rlfC1 ILE 32 HA 0.02 0.01 0.51 -0.75 4.18 3.97 2rlfC1 ILE 32 HB 0.01 0.09 0.17 -0.04 1.89 2.13 2rlfC1 ILE 32 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 2rlfC1 ILE 32 HG13 0.01 0.02 0.05 -0.04 1.21 1.26 2rlfC1 ILE 32 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2rlfC1 ILE 32 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2rlfC1 ILE 33 H 0.02 0.64 -0.10 -0.55 8.25 8.26 2rlfC1 ILE 33 HA 0.03 -0.03 0.43 -0.75 4.18 3.86 2rlfC1 ILE 33 HB 0.01 0.16 0.28 -0.04 1.89 2.30 2rlfC1 ILE 33 HG12 0.01 -0.07 0.08 -0.04 1.49 1.47 2rlfC1 ILE 33 HG13 0.01 0.04 0.15 -0.04 1.21 1.37 2rlfC1 ILE 33 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 2rlfC1 ILE 33 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2rlfC1 GLY 34 H 0.03 0.43 -0.44 -0.55 8.43 7.90 2rlfC1 GLY 34 HA2 0.09 0.03 0.52 -0.51 4.01 4.13 2rlfC1 GLY 34 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 2rlfC1 ILE 35 H 0.04 0.51 -0.00 -0.55 8.25 8.25 2rlfC1 ILE 35 HA 0.04 -0.02 0.41 -0.75 4.18 3.86 2rlfC1 ILE 35 HB 0.03 0.11 0.23 -0.04 1.89 2.22 2rlfC1 ILE 35 HG12 0.03 -0.05 0.08 -0.04 1.49 1.50 2rlfC1 ILE 35 HG13 0.03 0.17 0.15 -0.04 1.21 1.51 2rlfC1 ILE 35 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.87 2rlfC1 ILE 35 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.82 2rlfC1 LEU 36 H 0.06 0.45 -0.50 -0.55 8.37 7.83 2rlfC1 LEU 36 HA 0.05 0.03 0.48 -0.75 4.35 4.15 2rlfC1 LEU 36 HB2 0.05 0.14 0.16 -0.04 1.64 1.95 2rlfC1 LEU 36 HB3 0.08 0.01 0.06 -0.04 1.64 1.74 2rlfC1 LEU 36 HG 0.03 -0.02 -0.00 -0.04 1.64 1.62 2rlfC1 LEU 36 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 2rlfC1 LEU 36 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2rlfC1 HIS 37 H 0.16 0.50 0.08 -0.55 8.41 8.61 2rlfC1 HIS 37 HA 0.07 -0.01 0.37 -0.75 4.63 4.30 2rlfC1 HIS 37 HB2 0.03 0.05 0.20 -0.04 3.26 3.51 2rlfC1 HIS 37 HB3 0.04 0.06 0.13 -0.04 3.20 3.39 2rlfC1 HIS 37 HD2 0.06 -0.01 0.09 -0.04 6.97 7.06 2rlfC1 HIS 37 HE1 -0.07 -0.00 0.00 -0.04 7.75 7.63 2rlfC1 LEU 38 H 0.09 0.51 -0.59 -0.55 8.37 7.84 2rlfC1 LEU 38 HA 0.03 0.01 0.50 -0.75 4.35 4.14 2rlfC1 LEU 38 HB2 0.06 0.06 0.08 -0.04 1.64 1.79 2rlfC1 LEU 38 HB3 0.05 0.04 0.20 -0.04 1.64 1.89 2rlfC1 LEU 38 HG 0.07 -0.03 -0.19 -0.04 1.64 1.45 2rlfC1 LEU 38 HD13 0.10 -0.01 0.01 -0.04 0.93 0.99 2rlfC1 LEU 38 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 2rlfC1 ILE 39 H 0.05 0.57 0.15 -0.55 8.25 8.47 2rlfC1 ILE 39 HA 0.02 -0.06 0.39 -0.75 4.18 3.78 2rlfC1 ILE 39 HB 0.03 0.19 0.25 -0.04 1.89 2.32 2rlfC1 ILE 39 HG12 0.01 -0.05 0.10 -0.04 1.49 1.52 2rlfC1 ILE 39 HG13 0.03 -0.02 0.14 -0.04 1.21 1.32 2rlfC1 ILE 39 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.83 2rlfC1 ILE 39 HD13 0.02 -0.00 0.04 -0.04 0.88 0.90 2rlfC1 LEU 40 H 0.05 0.53 -0.75 -0.55 8.37 7.66 2rlfC1 LEU 40 HA 0.03 0.00 0.46 -0.75 4.35 4.09 2rlfC1 LEU 40 HB2 0.09 0.16 0.06 -0.04 1.64 1.91 2rlfC1 LEU 40 HB3 0.11 -0.01 -0.03 -0.04 1.64 1.66 2rlfC1 LEU 40 HG 0.05 -0.02 -0.06 -0.04 1.64 1.57 2rlfC1 LEU 40 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 2rlfC1 LEU 40 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2rlfC1 TRP 41 H 0.11 0.60 0.11 -0.55 7.97 8.24 2rlfC1 TRP 41 HA -0.04 0.00 0.40 -0.75 4.62 4.23 2rlfC1 TRP 41 HB2 -0.24 -0.01 0.18 -0.04 3.23 3.12 2rlfC1 TRP 41 HB3 -0.16 0.09 0.29 -0.04 3.23 3.40 2rlfC1 TRP 41 HD1 -0.05 -0.02 -0.04 -0.04 7.22 7.06 2rlfC1 TRP 41 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.06 2rlfC1 TRP 41 HE3 0.00 0.00 0.06 -0.04 7.59 7.61 2rlfC1 TRP 41 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.35 2rlfC1 TRP 41 HZ3 0.06 0.01 -0.01 -0.04 7.13 7.15 2rlfC1 TRP 41 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 2rlfC1 ILE 42 H 0.02 0.55 -0.13 -0.55 8.25 8.13 2rlfC1 ILE 42 HA -0.51 0.03 0.41 -0.75 4.18 3.36 2rlfC1 ILE 42 HB -0.05 0.02 0.09 -0.04 1.89 1.92 2rlfC1 ILE 42 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.44 2rlfC1 ILE 42 HG13 0.10 0.10 0.04 -0.04 1.21 1.41 2rlfC1 ILE 42 HG23 -0.08 -0.02 -0.05 -0.04 0.93 0.74 2rlfC1 ILE 42 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.78 2rlfC1 LEU 43 H -0.06 0.53 -0.08 -0.55 8.37 8.22 2rlfC1 LEU 43 HA -0.04 -0.07 0.39 -0.75 4.35 3.87 2rlfC1 LEU 43 HB2 -0.02 0.00 0.22 -0.04 1.64 1.81 2rlfC1 LEU 43 HB3 -0.02 0.10 0.27 -0.04 1.64 1.95 2rlfC1 LEU 43 HG -0.03 0.01 -0.19 -0.04 1.64 1.39 2rlfC1 LEU 43 HD13 -0.00 -0.03 0.08 -0.04 0.93 0.94 2rlfC1 LEU 43 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2rlfC1 ASP 44 H -0.10 0.64 -0.37 -0.55 8.40 8.02 2rlfC1 ASP 44 HA -0.02 -0.00 0.53 -0.75 4.63 4.39 2rlfC1 ASP 44 HB2 -0.08 0.10 0.10 -0.04 2.71 2.78 2rlfC1 ASP 44 HB3 0.01 -0.07 0.10 -0.04 2.70 2.71 2rlfC1 ARG 45 H -0.37 0.44 -0.20 -0.55 8.46 7.78 2rlfC1 ARG 45 HA -0.12 0.06 0.53 -0.75 4.34 4.06 2rlfC1 ARG 45 HB2 -0.64 0.08 0.24 -0.04 1.90 1.53 2rlfC1 ARG 45 HB3 -0.37 -0.10 0.03 -0.04 1.80 1.32 2rlfC1 ARG 45 HG2 -1.39 0.02 -0.01 -0.04 1.67 0.24 2rlfC1 ARG 45 HG3 -2.08 -0.07 -0.01 -0.04 1.67 -0.53 2rlfC1 ARG 45 HD2 -0.29 -0.05 0.00 -0.04 3.22 2.84 2rlfC1 ARG 45 HD3 -0.28 -0.05 0.01 -0.04 3.22 2.86 2rlfC1 LEU 46 H -0.08 0.41 -0.26 -0.55 8.37 7.89 2rlfC1 LEU 46 HA -0.03 0.03 0.54 -0.75 4.35 4.13 2rlfC1 LEU 46 HB2 0.03 0.09 0.07 -0.04 1.64 1.79 2rlfC1 LEU 46 HB3 -0.00 -0.10 0.06 -0.04 1.64 1.56 2rlfC1 LEU 46 HG -0.07 0.21 -0.09 -0.04 1.64 1.65 2rlfC1 LEU 46 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 2rlfC1 LEU 46 HD23 -0.08 -0.04 -0.15 -0.04 0.89 0.58 2rlfC1 PHE 47 H 0.13 0.31 -0.24 -0.55 8.34 7.99 2rlfC1 PHE 47 HA -0.01 -0.03 0.73 -0.75 4.62 4.55 2rlfC1 PHE 47 HB2 -0.05 -0.00 0.10 -0.04 3.15 3.17 2rlfC1 PHE 47 HB3 -0.09 0.08 0.22 -0.04 3.06 3.23 2rlfC1 PHE 47 HD2 -0.08 0.03 -0.11 -0.04 7.28 7.08 2rlfC1 PHE 47 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 2rlfC1 PHE 47 HZ -0.00 -0.04 -0.05 -0.04 7.32 7.19 2rlfC1 PHE 48 H -0.23 -0.14 0.20 -0.55 8.34 7.61 2rlfC1 PHE 48 HA -0.11 0.15 0.61 -0.75 4.62 4.51 2rlfC1 PHE 48 HB2 -0.12 0.10 -0.37 -0.04 3.15 2.72 2rlfC1 PHE 48 HB3 -0.13 -0.10 -0.08 -0.04 3.06 2.71 2rlfC1 PHE 48 HD2 -0.13 0.04 0.01 -0.04 7.28 7.16 2rlfC1 PHE 48 HE2 -0.09 -0.04 0.02 -0.04 7.38 7.23 2rlfC1 PHE 48 HZ -0.00 -0.06 0.02 -0.04 7.32 7.24 2rlfC1 LYS 49 H -0.25 -0.17 0.18 -0.55 8.42 7.62 2rlfC1 LYS 49 HA -0.07 0.08 0.37 -0.75 4.32 3.95 2rlfC1 LYS 49 HB2 -0.09 -0.22 0.25 -0.04 1.87 1.77 2rlfC1 LYS 49 HB3 -0.11 0.08 0.17 -0.04 1.79 1.89 2rlfC1 LYS 49 HG2 -0.31 0.06 0.14 -0.04 1.46 1.32 2rlfC1 LYS 49 HG3 -0.44 0.04 -0.11 -0.04 1.46 0.90 2rlfC1 LYS 49 HD2 -0.19 0.04 0.02 -0.04 1.69 1.52 2rlfC1 LYS 49 HD3 -0.10 -0.07 0.04 -0.04 1.68 1.50 2rlfC1 LYS 49 HE2 -0.06 -0.05 0.07 -0.04 2.99 2.92 2rlfC1 LYS 49 HE3 -0.10 0.05 0.08 -0.04 2.99 2.98 2rlfC1 SER 50 H -0.04 0.08 0.14 -0.55 8.46 8.10 2rlfC1 SER 50 HA 0.13 -0.07 0.42 -0.75 4.49 4.21 2rlfC1 SER 50 HB2 -0.11 -0.05 0.10 -0.04 3.95 3.84 2rlfC1 SER 50 HB3 -0.04 -0.01 -0.05 -0.04 3.93 3.79 2rlfC1 ILE 51 H 0.04 0.05 0.08 -0.55 8.25 7.86 2rlfC1 ILE 51 HA -0.09 0.32 0.77 -0.75 4.18 4.42 2rlfC1 ILE 51 HB -0.09 -0.07 0.10 -0.04 1.89 1.79 2rlfC1 ILE 51 HG12 -0.09 0.04 0.02 -0.04 1.49 1.43 2rlfC1 ILE 51 HG13 -0.09 0.18 -0.21 -0.04 1.21 1.05 2rlfC1 ILE 51 HG23 -0.21 -0.00 -0.05 -0.04 0.93 0.63 2rlfC1 ILE 51 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.78 2rlfC1 TYR 52 H 0.19 0.05 0.08 -0.55 8.29 8.05 2rlfC1 TYR 52 HA -0.11 0.09 0.41 -0.75 4.56 4.20 2rlfC1 TYR 52 HB2 -0.00 0.07 0.09 -0.04 3.06 3.17 2rlfC1 TYR 52 HB3 -0.07 0.01 0.14 -0.04 2.98 3.02 2rlfC1 TYR 52 HD2 0.01 -0.04 -0.07 -0.04 7.15 7.01 2rlfC1 TYR 52 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 2rlfC1 ARG 53 H -0.75 0.06 -0.66 -0.55 8.46 6.55 2rlfC1 ARG 53 HA -0.20 0.09 0.38 -0.75 4.34 3.86 2rlfC1 ARG 53 HB2 -0.10 0.16 -0.01 -0.04 1.90 1.91 2rlfC1 ARG 53 HB3 -0.16 0.05 -0.03 -0.04 1.80 1.62 2rlfC1 ARG 53 HG2 -0.59 0.01 -0.04 -0.04 1.67 1.01 2rlfC1 ARG 53 HG3 -1.37 -0.14 -0.05 -0.04 1.67 0.08 2rlfC1 ARG 53 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 2rlfC1 ARG 53 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.08 2rlfC1 PHE 54 H 0.37 0.24 -0.24 -0.55 8.34 8.16 2rlfC1 PHE 54 HA 0.03 0.09 0.46 -0.75 4.62 4.44 2rlfC1 PHE 54 HB2 0.15 0.11 0.19 -0.04 3.15 3.55 2rlfC1 PHE 54 HB3 0.11 -0.02 0.02 -0.04 3.06 3.13 2rlfC1 PHE 54 HD2 -0.05 -0.06 0.05 -0.04 7.28 7.19 2rlfC1 PHE 54 HE2 -0.07 0.01 0.01 -0.04 7.38 7.29 2rlfC1 PHE 54 HZ -0.11 0.01 -0.00 -0.04 7.32 7.18 2rlfC1 PHE 55 H 0.50 0.31 -0.21 -0.55 8.34 8.39 2rlfC1 PHE 55 HA 0.11 0.03 0.44 -0.75 4.62 4.44 2rlfC1 PHE 55 HB2 0.12 0.02 0.20 -0.04 3.15 3.44 2rlfC1 PHE 55 HB3 0.09 0.02 -0.00 -0.04 3.06 3.13 2rlfC1 PHE 55 HD2 0.09 -0.01 -0.02 -0.04 7.28 7.31 2rlfC1 PHE 55 HE2 0.05 0.01 -0.01 -0.04 7.38 7.38 2rlfC1 PHE 55 HZ 0.04 0.00 -0.01 -0.04 7.32 7.31 2rlfC1 GLU 56 H 0.26 0.44 -0.04 -0.55 8.60 8.71 2rlfC1 GLU 56 HA 0.11 0.07 0.38 -0.75 4.29 4.10 2rlfC1 GLU 56 HB2 0.09 -0.02 0.05 -0.04 2.09 2.18 2rlfC1 GLU 56 HB3 0.17 -0.06 0.12 -0.04 1.99 2.17 2rlfC1 GLU 56 HG2 0.11 0.07 0.11 -0.04 2.34 2.59 2rlfC1 GLU 56 HG3 0.08 0.05 -0.27 -0.04 2.34 2.15 2rlfC1 HIS 57 H 0.16 0.17 -0.61 -0.55 8.41 7.58 2rlfC1 HIS 57 HA -0.03 0.03 0.37 -0.75 4.63 4.25 2rlfC1 HIS 57 HB2 -0.14 0.04 0.10 -0.04 3.26 3.23 2rlfC1 HIS 57 HB3 -0.13 -0.02 0.15 -0.04 3.20 3.16 2rlfC1 HIS 57 HD2 -0.13 -0.05 -0.02 -0.04 6.97 6.73 2rlfC1 HIS 57 HE1 -0.07 -0.05 -0.05 -0.04 7.75 7.54 2rlfC1 GLY 58 H 0.15 0.47 -0.17 -0.55 8.43 8.33 2rlfC1 GLY 58 HA2 0.11 0.00 0.47 -0.51 4.01 4.07 2rlfC1 GLY 58 HA3 0.05 -0.07 0.34 -0.51 4.01 3.82 2rlfC1 LEU 59 H 0.00 0.37 0.06 -0.55 8.37 8.26 2rlfC1 LEU 59 HA -0.02 -0.06 0.41 -0.75 4.35 3.92 2rlfC1 LEU 59 HB2 -0.03 -0.03 0.15 -0.04 1.64 1.68 2rlfC1 LEU 59 HB3 0.02 0.01 0.17 -0.04 1.64 1.80 2rlfC1 LEU 59 HG 0.01 -0.05 0.00 -0.04 1.64 1.56 2rlfC1 LEU 59 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.70 2rlfC1 LEU 59 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2rlfC1 LYS 60 H -0.02 0.16 0.24 -0.55 8.42 8.24 2rlfC1 LYS 60 HA -0.04 -0.02 0.22 -0.75 4.32 3.72 2rlfC1 LYS 60 HB2 -0.01 0.14 -0.28 -0.04 1.87 1.68 2rlfC1 LYS 60 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 2rlfC1 LYS 60 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2rlfC1 LYS 60 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.31 2rlfC1 LYS 60 HD2 -0.02 0.03 0.05 -0.04 1.69 1.71 2rlfC1 LYS 60 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2rlfC1 LYS 60 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2rlfC1 LYS 60 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93