============================================================================= 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 -21.295 -3.697 0.090 -99.200 -91.000 TRP 19 1.040 -14.667 -2.364 -4.125 -99.200 -91.000 TRP6 19 1.020 -13.937 -0.213 -3.358 -99.200 -91.000 PHE 25 1.000 -17.117 5.843 -13.041 -99.200 -91.000 PHE 26 1.000 -7.996 3.802 -10.798 -99.200 -91.000 TYR 30 0.840 -12.790 18.339 -14.681 -99.200 -91.000 PHE 32 1.000 -10.458 15.897 -5.498 -99.200 -91.000 PHE 33 1.000 -6.535 19.049 -7.412 -99.200 -91.000 HIS 35 0.900 -18.220 20.085 -6.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA11 SER 23 H 0.00 0.04 0.03 -0.55 8.46 7.99 2rlfA11 SER 23 HA 0.00 -0.12 0.21 -0.75 4.49 3.83 2rlfA11 SER 23 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 2rlfA11 SER 23 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2rlfA11 ASP 24 H 0.00 0.08 -0.03 -0.55 8.40 7.91 2rlfA11 ASP 24 HA 0.00 0.16 0.52 -0.75 4.63 4.56 2rlfA11 ASP 24 HB2 0.00 0.22 -0.26 -0.04 2.71 2.63 2rlfA11 ASP 24 HB3 0.00 -0.07 0.16 -0.04 2.70 2.74 2rlfA11 PRO 25 HA 0.00 0.03 0.38 -0.51 4.44 4.34 2rlfA11 PRO 25 HB2 0.00 0.08 -0.03 -0.04 2.28 2.30 2rlfA11 PRO 25 HB3 0.00 0.06 0.12 -0.04 2.02 2.17 2rlfA11 PRO 25 HG2 0.00 0.12 0.05 -0.04 2.03 2.15 2rlfA11 PRO 25 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2rlfA11 PRO 25 HD2 0.00 0.20 0.09 -0.04 3.68 3.93 2rlfA11 PRO 25 HD3 0.00 0.07 0.06 -0.04 3.65 3.73 2rlfA11 LEU 26 H 0.00 0.05 -0.97 -0.55 8.37 6.90 2rlfA11 LEU 26 HA -0.00 0.06 0.33 -0.75 4.35 3.99 2rlfA11 LEU 26 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 2rlfA11 LEU 26 HB3 -0.00 0.02 0.08 -0.04 1.64 1.70 2rlfA11 LEU 26 HG -0.00 -0.01 -0.16 -0.04 1.64 1.43 2rlfA11 LEU 26 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2rlfA11 LEU 26 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2rlfA11 VAL 27 H 0.00 0.39 -0.09 -0.55 8.24 8.00 2rlfA11 VAL 27 HA 0.00 0.07 0.49 -0.75 4.13 3.94 2rlfA11 VAL 27 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 2rlfA11 VAL 27 HG13 0.00 0.01 -0.03 -0.04 0.97 0.90 2rlfA11 VAL 27 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 2rlfA11 VAL 28 H 0.00 0.08 -0.16 -0.55 8.24 7.61 2rlfA11 VAL 28 HA 0.01 0.02 0.37 -0.75 4.13 3.77 2rlfA11 VAL 28 HB 0.00 0.10 0.23 -0.04 2.12 2.41 2rlfA11 VAL 28 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2rlfA11 VAL 28 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2rlfA11 ALA 29 H 0.00 0.66 -0.15 -0.55 8.40 8.37 2rlfA11 ALA 29 HA 0.01 0.01 0.42 -0.75 4.34 4.01 2rlfA11 ALA 29 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 2rlfA11 ALA 30 H 0.00 0.37 -0.27 -0.55 8.40 7.96 2rlfA11 ALA 30 HA 0.00 0.01 0.47 -0.75 4.34 4.07 2rlfA11 ALA 30 HB3 0.00 0.02 0.18 -0.04 1.41 1.57 2rlfA11 SER 31 H 0.01 0.72 0.10 -0.55 8.46 8.74 2rlfA11 SER 31 HA 0.01 -0.00 0.39 -0.75 4.49 4.14 2rlfA11 SER 31 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 2rlfA11 SER 31 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2rlfA11 ILE 32 H 0.01 0.48 -0.40 -0.55 8.25 7.78 2rlfA11 ILE 32 HA 0.02 0.01 0.53 -0.75 4.18 3.98 2rlfA11 ILE 32 HB 0.01 0.12 0.19 -0.04 1.89 2.16 2rlfA11 ILE 32 HG12 0.01 -0.04 0.03 -0.04 1.49 1.46 2rlfA11 ILE 32 HG13 0.01 0.02 0.03 -0.04 1.21 1.23 2rlfA11 ILE 32 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.79 2rlfA11 ILE 32 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.79 2rlfA11 ILE 33 H 0.01 0.68 0.01 -0.55 8.25 8.40 2rlfA11 ILE 33 HA 0.02 -0.03 0.42 -0.75 4.18 3.84 2rlfA11 ILE 33 HB 0.00 0.15 0.27 -0.04 1.89 2.27 2rlfA11 ILE 33 HG12 0.00 -0.06 0.08 -0.04 1.49 1.46 2rlfA11 ILE 33 HG13 0.01 0.08 0.15 -0.04 1.21 1.41 2rlfA11 ILE 33 HG23 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2rlfA11 ILE 33 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.73 2rlfA11 GLY 34 H 0.03 0.47 -0.37 -0.55 8.43 8.01 2rlfA11 GLY 34 HA2 0.08 0.02 0.50 -0.51 4.01 4.10 2rlfA11 GLY 34 HA3 0.05 0.05 0.29 -0.51 4.01 3.89 2rlfA11 ILE 35 H 0.04 0.48 -0.02 -0.55 8.25 8.19 2rlfA11 ILE 35 HA 0.04 -0.02 0.42 -0.75 4.18 3.86 2rlfA11 ILE 35 HB 0.03 0.10 0.25 -0.04 1.89 2.23 2rlfA11 ILE 35 HG12 0.03 -0.06 0.08 -0.04 1.49 1.50 2rlfA11 ILE 35 HG13 0.03 0.19 0.17 -0.04 1.21 1.55 2rlfA11 ILE 35 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.85 2rlfA11 ILE 35 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.82 2rlfA11 LEU 36 H 0.05 0.57 -0.30 -0.55 8.37 8.15 2rlfA11 LEU 36 HA 0.05 0.01 0.44 -0.75 4.35 4.10 2rlfA11 LEU 36 HB2 0.05 0.14 0.14 -0.04 1.64 1.93 2rlfA11 LEU 36 HB3 0.07 0.01 0.00 -0.04 1.64 1.68 2rlfA11 LEU 36 HG 0.03 -0.02 0.00 -0.04 1.64 1.61 2rlfA11 LEU 36 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 2rlfA11 LEU 36 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2rlfA11 HIS 37 H 0.15 0.54 0.01 -0.55 8.41 8.56 2rlfA11 HIS 37 HA 0.05 -0.02 0.38 -0.75 4.63 4.29 2rlfA11 HIS 37 HB2 0.02 0.09 0.21 -0.04 3.26 3.53 2rlfA11 HIS 37 HB3 0.02 0.05 0.17 -0.04 3.20 3.40 2rlfA11 HIS 37 HD2 0.04 -0.01 0.08 -0.04 6.97 7.03 2rlfA11 HIS 37 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.64 2rlfA11 LEU 38 H 0.09 0.61 -0.33 -0.55 8.37 8.19 2rlfA11 LEU 38 HA -0.01 0.00 0.48 -0.75 4.35 4.07 2rlfA11 LEU 38 HB2 0.05 0.03 0.10 -0.04 1.64 1.78 2rlfA11 LEU 38 HB3 0.05 0.05 0.21 -0.04 1.64 1.90 2rlfA11 LEU 38 HG 0.06 -0.02 -0.20 -0.04 1.64 1.44 2rlfA11 LEU 38 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 2rlfA11 LEU 38 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 2rlfA11 ILE 39 H 0.04 0.57 0.12 -0.55 8.25 8.44 2rlfA11 ILE 39 HA 0.03 -0.06 0.37 -0.75 4.18 3.77 2rlfA11 ILE 39 HB 0.03 0.18 0.22 -0.04 1.89 2.28 2rlfA11 ILE 39 HG12 0.02 -0.05 0.09 -0.04 1.49 1.52 2rlfA11 ILE 39 HG13 0.03 -0.02 0.14 -0.04 1.21 1.32 2rlfA11 ILE 39 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 2rlfA11 ILE 39 HD13 0.02 -0.00 0.01 -0.04 0.88 0.87 2rlfA11 LEU 40 H 0.04 0.48 -0.85 -0.55 8.37 7.49 2rlfA11 LEU 40 HA 0.02 -0.02 0.46 -0.75 4.35 4.05 2rlfA11 LEU 40 HB2 0.05 0.21 0.18 -0.04 1.64 2.04 2rlfA11 LEU 40 HB3 0.07 -0.05 0.01 -0.04 1.64 1.63 2rlfA11 LEU 40 HG 0.04 -0.03 -0.04 -0.04 1.64 1.57 2rlfA11 LEU 40 HD13 0.09 -0.02 -0.18 -0.04 0.93 0.78 2rlfA11 LEU 40 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.84 2rlfA11 TRP 41 H 0.09 0.57 0.19 -0.55 7.97 8.27 2rlfA11 TRP 41 HA -0.08 -0.02 0.38 -0.75 4.62 4.15 2rlfA11 TRP 41 HB2 -0.21 -0.01 0.19 -0.04 3.23 3.15 2rlfA11 TRP 41 HB3 -0.14 0.06 0.22 -0.04 3.23 3.34 2rlfA11 TRP 41 HD1 -0.04 -0.02 -0.08 -0.04 7.22 7.04 2rlfA11 TRP 41 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.09 2rlfA11 TRP 41 HE3 -0.07 -0.00 0.06 -0.04 7.59 7.54 2rlfA11 TRP 41 HZ2 -0.01 -0.01 0.00 -0.04 7.44 7.38 2rlfA11 TRP 41 HZ3 -0.05 -0.00 0.00 -0.04 7.13 7.04 2rlfA11 TRP 41 HH2 -0.04 -0.00 0.00 -0.04 7.19 7.11 2rlfA11 ILE 42 H 0.05 0.49 -0.29 -0.55 8.25 7.96 2rlfA11 ILE 42 HA -0.31 0.01 0.42 -0.75 4.18 3.55 2rlfA11 ILE 42 HB -0.01 0.05 0.10 -0.04 1.89 1.99 2rlfA11 ILE 42 HG12 0.10 -0.03 -0.01 -0.04 1.49 1.50 2rlfA11 ILE 42 HG13 0.11 0.21 -0.02 -0.04 1.21 1.47 2rlfA11 ILE 42 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2rlfA11 ILE 42 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.81 2rlfA11 LEU 43 H -0.04 0.63 0.01 -0.55 8.37 8.43 2rlfA11 LEU 43 HA 0.01 -0.07 0.39 -0.75 4.35 3.93 2rlfA11 LEU 43 HB2 0.01 0.07 0.23 -0.04 1.64 1.91 2rlfA11 LEU 43 HB3 -0.02 0.07 0.25 -0.04 1.64 1.90 2rlfA11 LEU 43 HG 0.05 -0.00 -0.17 -0.04 1.64 1.48 2rlfA11 LEU 43 HD13 0.07 -0.02 0.07 -0.04 0.93 1.01 2rlfA11 LEU 43 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 2rlfA11 ASP 44 H -0.15 0.66 -0.29 -0.55 8.40 8.07 2rlfA11 ASP 44 HA -0.18 0.01 0.55 -0.75 4.63 4.25 2rlfA11 ASP 44 HB2 -0.21 0.12 0.10 -0.04 2.71 2.68 2rlfA11 ASP 44 HB3 -0.27 -0.04 0.00 -0.04 2.70 2.35 2rlfA11 ARG 45 H -0.45 0.48 -0.08 -0.55 8.46 7.85 2rlfA11 ARG 45 HA -0.47 0.03 0.55 -0.75 4.34 3.70 2rlfA11 ARG 45 HB2 -0.58 0.09 0.28 -0.04 1.90 1.64 2rlfA11 ARG 45 HB3 -0.27 -0.09 0.05 -0.04 1.80 1.45 2rlfA11 ARG 45 HG2 -1.92 0.01 0.06 -0.04 1.67 -0.22 2rlfA11 ARG 45 HG3 -1.46 -0.09 0.01 -0.04 1.67 0.09 2rlfA11 ARG 45 HD2 -0.28 0.05 0.12 -0.04 3.22 3.08 2rlfA11 ARG 45 HD3 -0.41 -0.04 0.04 -0.04 3.22 2.77 2rlfA11 LEU 46 H -0.04 0.43 -0.31 -0.55 8.37 7.90 2rlfA11 LEU 46 HA 0.05 -0.01 0.39 -0.75 4.35 4.02 2rlfA11 LEU 46 HB2 0.02 0.09 0.02 -0.04 1.64 1.74 2rlfA11 LEU 46 HB3 -0.04 -0.10 0.10 -0.04 1.64 1.56 2rlfA11 LEU 46 HG -0.01 0.23 -0.00 -0.04 1.64 1.82 2rlfA11 LEU 46 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.82 2rlfA11 LEU 46 HD23 -0.03 -0.05 -0.10 -0.04 0.89 0.68 2rlfA11 PHE 47 H 0.20 0.27 -0.72 -0.55 8.34 7.53 2rlfA11 PHE 47 HA 0.00 -0.02 0.59 -0.75 4.62 4.43 2rlfA11 PHE 47 HB2 -0.15 0.30 0.18 -0.04 3.15 3.44 2rlfA11 PHE 47 HB3 -0.10 -0.05 -0.02 -0.04 3.06 2.85 2rlfA11 PHE 47 HD2 -0.05 0.07 0.04 -0.04 7.28 7.29 2rlfA11 PHE 47 HE2 -0.02 -0.02 0.00 -0.04 7.38 7.30 2rlfA11 PHE 47 HZ -0.01 -0.05 -0.00 -0.04 7.32 7.21 2rlfA11 PHE 48 H 0.09 0.15 0.19 -0.55 8.34 8.23 2rlfA11 PHE 48 HA 0.03 0.16 0.64 -0.75 4.62 4.69 2rlfA11 PHE 48 HB2 -0.03 0.07 -0.18 -0.04 3.15 2.96 2rlfA11 PHE 48 HB3 -0.01 -0.12 0.01 -0.04 3.06 2.90 2rlfA11 PHE 48 HD2 -0.01 -0.06 -0.08 -0.04 7.28 7.08 2rlfA11 PHE 48 HE2 -0.02 -0.02 0.04 -0.04 7.38 7.34 2rlfA11 PHE 48 HZ 0.00 -0.06 0.03 -0.04 7.32 7.26 2rlfA11 LYS 49 H 0.37 0.12 0.13 -0.55 8.42 8.48 2rlfA11 LYS 49 HA 0.13 -0.01 0.35 -0.75 4.32 4.04 2rlfA11 LYS 49 HB2 0.11 0.04 -0.08 -0.04 1.87 1.90 2rlfA11 LYS 49 HB3 0.09 0.16 0.12 -0.04 1.79 2.12 2rlfA11 LYS 49 HG2 0.07 -0.15 0.21 -0.04 1.46 1.56 2rlfA11 LYS 49 HG3 0.06 0.07 0.10 -0.04 1.46 1.65 2rlfA11 LYS 49 HD2 0.03 0.09 0.05 -0.04 1.69 1.83 2rlfA11 LYS 49 HD3 0.06 -0.05 0.13 -0.04 1.68 1.78 2rlfA11 LYS 49 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 2rlfA11 LYS 49 HE3 0.02 -0.06 0.07 -0.04 2.99 2.99 2rlfA11 SER 50 H 0.10 0.10 0.22 -0.55 8.46 8.33 2rlfA11 SER 50 HA 0.19 -0.05 0.39 -0.75 4.49 4.27 2rlfA11 SER 50 HB2 0.15 -0.07 0.19 -0.04 3.95 4.17 2rlfA11 SER 50 HB3 0.12 0.07 -0.04 -0.04 3.93 4.05 2rlfA11 ILE 51 H 0.10 0.03 -0.20 -0.55 8.25 7.62 2rlfA11 ILE 51 HA 0.24 0.21 0.51 -0.75 4.18 4.39 2rlfA11 ILE 51 HB -0.01 -0.06 0.05 -0.04 1.89 1.83 2rlfA11 ILE 51 HG12 0.30 0.04 -0.01 -0.04 1.49 1.77 2rlfA11 ILE 51 HG13 0.13 0.11 -0.15 -0.04 1.21 1.26 2rlfA11 ILE 51 HG23 -0.20 0.00 -0.14 -0.04 0.93 0.55 2rlfA11 ILE 51 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 2rlfA11 TYR 52 H 0.16 0.04 -0.07 -0.55 8.29 7.87 2rlfA11 TYR 52 HA -0.02 0.07 0.31 -0.75 4.56 4.17 2rlfA11 TYR 52 HB2 -0.00 0.07 0.06 -0.04 3.06 3.15 2rlfA11 TYR 52 HB3 -0.01 -0.06 0.11 -0.04 2.98 2.98 2rlfA11 TYR 52 HD2 0.03 -0.04 -0.10 -0.04 7.15 7.00 2rlfA11 TYR 52 HE2 0.04 0.04 -0.06 -0.04 6.85 6.83 2rlfA11 ARG 53 H -0.61 0.09 -0.52 -0.55 8.46 6.87 2rlfA11 ARG 53 HA -1.05 0.05 0.33 -0.75 4.34 2.92 2rlfA11 ARG 53 HB2 -0.26 0.10 0.09 -0.04 1.90 1.78 2rlfA11 ARG 53 HB3 -0.12 0.05 0.01 -0.04 1.80 1.70 2rlfA11 ARG 53 HG2 -0.19 0.02 0.02 -0.04 1.67 1.48 2rlfA11 ARG 53 HG3 -0.39 -0.05 0.02 -0.04 1.67 1.21 2rlfA11 ARG 53 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 2rlfA11 ARG 53 HD3 -0.01 0.06 0.03 -0.04 3.22 3.26 2rlfA11 PHE 54 H 0.08 0.22 -0.06 -0.55 8.34 8.04 2rlfA11 PHE 54 HA -0.01 0.06 0.49 -0.75 4.62 4.41 2rlfA11 PHE 54 HB2 -0.04 0.01 0.11 -0.04 3.15 3.18 2rlfA11 PHE 54 HB3 -0.02 0.03 0.16 -0.04 3.06 3.18 2rlfA11 PHE 54 HD2 0.04 -0.02 0.03 -0.04 7.28 7.30 2rlfA11 PHE 54 HE2 0.10 -0.03 -0.04 -0.04 7.38 7.37 2rlfA11 PHE 54 HZ 0.25 -0.02 -0.05 -0.04 7.32 7.47 2rlfA11 PHE 55 H -0.31 0.55 -0.29 -0.55 8.34 7.74 2rlfA11 PHE 55 HA -0.93 0.00 0.42 -0.75 4.62 3.36 2rlfA11 PHE 55 HB2 -0.36 0.07 -0.06 -0.04 3.15 2.75 2rlfA11 PHE 55 HB3 -0.19 0.03 -0.04 -0.04 3.06 2.83 2rlfA11 PHE 55 HD2 -0.63 0.01 -0.07 -0.04 7.28 6.55 2rlfA11 PHE 55 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 2rlfA11 PHE 55 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.26 2rlfA11 GLU 56 H -0.04 0.71 -0.04 -0.55 8.60 8.69 2rlfA11 GLU 56 HA -0.01 0.12 0.34 -0.75 4.29 3.98 2rlfA11 GLU 56 HB2 0.15 -0.12 0.03 -0.04 2.09 2.11 2rlfA11 GLU 56 HB3 0.04 0.06 0.07 -0.04 1.99 2.11 2rlfA11 GLU 56 HG2 0.02 -0.00 -0.24 -0.04 2.34 2.08 2rlfA11 GLU 56 HG3 0.02 0.18 -0.03 -0.04 2.34 2.48 2rlfA11 HIS 57 H 0.03 0.26 -0.33 -0.55 8.41 7.83 2rlfA11 HIS 57 HA -0.02 -0.01 0.39 -0.75 4.63 4.24 2rlfA11 HIS 57 HB2 -0.01 0.09 0.14 -0.04 3.26 3.45 2rlfA11 HIS 57 HB3 0.05 -0.01 0.15 -0.04 3.20 3.35 2rlfA11 HIS 57 HD2 0.02 0.04 -0.24 -0.04 6.97 6.74 2rlfA11 HIS 57 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 2rlfA11 GLY 58 H 0.08 0.36 -0.14 -0.55 8.43 8.17 2rlfA11 GLY 58 HA2 0.10 0.00 0.53 -0.51 4.01 4.12 2rlfA11 GLY 58 HA3 0.04 -0.10 0.33 -0.51 4.01 3.77 2rlfA11 LEU 59 H -0.17 0.27 0.01 -0.55 8.37 7.94 2rlfA11 LEU 59 HA -0.09 -0.06 0.36 -0.75 4.35 3.81 2rlfA11 LEU 59 HB2 -0.15 0.20 0.07 -0.04 1.64 1.72 2rlfA11 LEU 59 HB3 -0.11 -0.23 0.17 -0.04 1.64 1.42 2rlfA11 LEU 59 HG -0.44 0.06 0.17 -0.04 1.64 1.39 2rlfA11 LEU 59 HD13 -0.56 -0.04 0.02 -0.04 0.93 0.31 2rlfA11 LEU 59 HD23 -0.18 -0.03 -0.00 -0.04 0.89 0.64 2rlfA11 LYS 60 H -0.05 -0.05 0.05 -0.55 8.42 7.82 2rlfA11 LYS 60 HA -0.03 0.29 0.52 -0.75 4.32 4.34 2rlfA11 LYS 60 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 2rlfA11 LYS 60 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 2rlfA11 LYS 60 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 2rlfA11 LYS 60 HG3 -0.03 -0.03 0.10 -0.04 1.46 1.46 2rlfA11 LYS 60 HD2 -0.02 -0.03 0.07 -0.04 1.69 1.67 2rlfA11 LYS 60 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2rlfA11 LYS 60 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 2rlfA11 LYS 60 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96