============================================================================= 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 -21.363 -3.034 0.676 -99.200 -91.000 TRP 19 1.040 -14.618 -2.306 -3.383 -99.200 -91.000 TRP6 19 1.020 -13.457 -0.258 -2.926 -99.200 -91.000 PHE 25 1.000 -12.076 8.196 -10.453 -99.200 -91.000 PHE 26 1.000 -18.162 6.327 -17.121 -99.200 -91.000 TYR 30 0.840 -8.907 16.411 -15.709 -99.200 -91.000 PHE 32 1.000 -14.657 14.640 -8.720 -99.200 -91.000 PHE 33 1.000 -6.978 18.293 -6.786 -99.200 -91.000 HIS 35 0.900 -17.209 21.691 -8.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA10 SER 23 H 0.00 0.04 0.06 -0.55 8.46 8.01 2rlfA10 SER 23 HA 0.00 -0.10 0.20 -0.75 4.49 3.84 2rlfA10 SER 23 HB2 0.00 0.00 0.00 -0.04 3.95 3.92 2rlfA10 SER 23 HB3 0.00 -0.05 0.03 -0.04 3.93 3.86 2rlfA10 ASP 24 H 0.00 0.08 -0.02 -0.55 8.40 7.91 2rlfA10 ASP 24 HA 0.00 0.18 0.58 -0.75 4.63 4.63 2rlfA10 ASP 24 HB2 0.00 -0.02 -0.00 -0.04 2.71 2.65 2rlfA10 ASP 24 HB3 0.00 -0.10 0.22 -0.04 2.70 2.78 2rlfA10 PRO 25 HA 0.00 0.02 0.37 -0.51 4.44 4.33 2rlfA10 PRO 25 HB2 0.00 0.08 -0.04 -0.04 2.28 2.29 2rlfA10 PRO 25 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2rlfA10 PRO 25 HG2 0.00 0.12 0.04 -0.04 2.03 2.14 2rlfA10 PRO 25 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2rlfA10 PRO 25 HD2 0.00 0.21 0.06 -0.04 3.68 3.91 2rlfA10 PRO 25 HD3 0.00 0.05 0.02 -0.04 3.65 3.68 2rlfA10 LEU 26 H 0.00 0.04 -1.07 -0.55 8.37 6.80 2rlfA10 LEU 26 HA -0.00 0.06 0.32 -0.75 4.35 3.98 2rlfA10 LEU 26 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 2rlfA10 LEU 26 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 2rlfA10 LEU 26 HG -0.00 -0.01 -0.13 -0.04 1.64 1.46 2rlfA10 LEU 26 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2rlfA10 LEU 26 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2rlfA10 VAL 27 H 0.00 0.39 -0.10 -0.55 8.24 7.98 2rlfA10 VAL 27 HA 0.00 0.08 0.51 -0.75 4.13 3.97 2rlfA10 VAL 27 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2rlfA10 VAL 27 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 2rlfA10 VAL 27 HG23 0.00 0.04 0.06 -0.04 0.95 1.00 2rlfA10 VAL 28 H 0.00 0.07 -0.12 -0.55 8.24 7.64 2rlfA10 VAL 28 HA 0.00 0.02 0.37 -0.75 4.13 3.77 2rlfA10 VAL 28 HB 0.00 0.09 0.23 -0.04 2.12 2.40 2rlfA10 VAL 28 HG13 0.00 0.00 -0.05 -0.04 0.97 0.89 2rlfA10 VAL 28 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2rlfA10 ALA 29 H 0.00 0.68 -0.20 -0.55 8.40 8.34 2rlfA10 ALA 29 HA 0.00 0.01 0.43 -0.75 4.34 4.03 2rlfA10 ALA 29 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2rlfA10 ALA 30 H 0.00 0.36 -0.23 -0.55 8.40 7.99 2rlfA10 ALA 30 HA 0.00 0.01 0.47 -0.75 4.34 4.08 2rlfA10 ALA 30 HB3 0.00 0.03 0.18 -0.04 1.41 1.58 2rlfA10 SER 31 H 0.01 0.70 0.08 -0.55 8.46 8.70 2rlfA10 SER 31 HA 0.01 0.01 0.40 -0.75 4.49 4.16 2rlfA10 SER 31 HB2 0.01 0.05 0.03 -0.04 3.95 4.00 2rlfA10 SER 31 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2rlfA10 ILE 32 H 0.01 0.48 -0.34 -0.55 8.25 7.85 2rlfA10 ILE 32 HA 0.02 0.01 0.52 -0.75 4.18 3.97 2rlfA10 ILE 32 HB 0.01 0.11 0.20 -0.04 1.89 2.17 2rlfA10 ILE 32 HG12 0.01 -0.04 0.03 -0.04 1.49 1.46 2rlfA10 ILE 32 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 2rlfA10 ILE 32 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2rlfA10 ILE 32 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 2rlfA10 ILE 33 H 0.01 0.69 -0.03 -0.55 8.25 8.38 2rlfA10 ILE 33 HA 0.02 -0.03 0.42 -0.75 4.18 3.84 2rlfA10 ILE 33 HB 0.01 0.16 0.27 -0.04 1.89 2.29 2rlfA10 ILE 33 HG12 0.00 -0.07 0.08 -0.04 1.49 1.46 2rlfA10 ILE 33 HG13 0.01 0.03 0.14 -0.04 1.21 1.34 2rlfA10 ILE 33 HG23 -0.00 -0.03 -0.03 -0.04 0.93 0.82 2rlfA10 ILE 33 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 2rlfA10 GLY 34 H 0.03 0.44 -0.44 -0.55 8.43 7.91 2rlfA10 GLY 34 HA2 0.08 0.02 0.52 -0.51 4.01 4.12 2rlfA10 GLY 34 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 2rlfA10 ILE 35 H 0.03 0.49 -0.01 -0.55 8.25 8.21 2rlfA10 ILE 35 HA 0.03 -0.03 0.41 -0.75 4.18 3.85 2rlfA10 ILE 35 HB 0.02 0.11 0.24 -0.04 1.89 2.22 2rlfA10 ILE 35 HG12 0.02 -0.05 0.08 -0.04 1.49 1.50 2rlfA10 ILE 35 HG13 0.02 0.18 0.16 -0.04 1.21 1.52 2rlfA10 ILE 35 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.85 2rlfA10 ILE 35 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2rlfA10 LEU 36 H 0.05 0.46 -0.47 -0.55 8.37 7.86 2rlfA10 LEU 36 HA 0.04 0.04 0.48 -0.75 4.35 4.15 2rlfA10 LEU 36 HB2 0.04 0.14 0.15 -0.04 1.64 1.92 2rlfA10 LEU 36 HB3 0.07 0.00 0.05 -0.04 1.64 1.72 2rlfA10 LEU 36 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2rlfA10 LEU 36 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2rlfA10 LEU 36 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2rlfA10 HIS 37 H 0.15 0.50 0.08 -0.55 8.41 8.61 2rlfA10 HIS 37 HA 0.05 -0.02 0.38 -0.75 4.63 4.29 2rlfA10 HIS 37 HB2 0.02 0.07 0.21 -0.04 3.26 3.53 2rlfA10 HIS 37 HB3 0.03 0.04 0.13 -0.04 3.20 3.37 2rlfA10 HIS 37 HD2 0.05 -0.01 0.09 -0.04 6.97 7.05 2rlfA10 HIS 37 HE1 -0.04 -0.00 0.00 -0.04 7.75 7.67 2rlfA10 LEU 38 H 0.09 0.62 -0.41 -0.55 8.37 8.13 2rlfA10 LEU 38 HA 0.02 -0.00 0.46 -0.75 4.35 4.08 2rlfA10 LEU 38 HB2 0.05 0.04 0.08 -0.04 1.64 1.77 2rlfA10 LEU 38 HB3 0.04 0.02 0.18 -0.04 1.64 1.84 2rlfA10 LEU 38 HG 0.05 -0.01 -0.21 -0.04 1.64 1.42 2rlfA10 LEU 38 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 2rlfA10 LEU 38 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 2rlfA10 ILE 39 H 0.03 0.52 0.09 -0.55 8.25 8.34 2rlfA10 ILE 39 HA -0.01 -0.06 0.37 -0.75 4.18 3.73 2rlfA10 ILE 39 HB 0.01 0.21 0.25 -0.04 1.89 2.33 2rlfA10 ILE 39 HG12 -0.01 -0.05 0.10 -0.04 1.49 1.49 2rlfA10 ILE 39 HG13 0.01 -0.03 0.15 -0.04 1.21 1.29 2rlfA10 ILE 39 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.79 2rlfA10 ILE 39 HD13 -0.00 0.00 0.04 -0.04 0.88 0.88 2rlfA10 LEU 40 H 0.03 0.48 -0.82 -0.55 8.37 7.52 2rlfA10 LEU 40 HA 0.01 -0.01 0.43 -0.75 4.35 4.02 2rlfA10 LEU 40 HB2 0.07 0.17 0.16 -0.04 1.64 2.00 2rlfA10 LEU 40 HB3 0.09 -0.05 0.02 -0.04 1.64 1.65 2rlfA10 LEU 40 HG 0.04 -0.01 -0.05 -0.04 1.64 1.58 2rlfA10 LEU 40 HD13 0.11 -0.03 -0.16 -0.04 0.93 0.81 2rlfA10 LEU 40 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2rlfA10 TRP 41 H 0.09 0.57 0.18 -0.55 7.97 8.26 2rlfA10 TRP 41 HA -0.06 -0.02 0.38 -0.75 4.62 4.16 2rlfA10 TRP 41 HB2 -0.19 -0.03 0.17 -0.04 3.23 3.14 2rlfA10 TRP 41 HB3 -0.16 0.10 0.24 -0.04 3.23 3.37 2rlfA10 TRP 41 HD1 -0.06 -0.01 -0.05 -0.04 7.22 7.06 2rlfA10 TRP 41 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.07 2rlfA10 TRP 41 HE3 -0.03 -0.01 0.06 -0.04 7.59 7.57 2rlfA10 TRP 41 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.37 2rlfA10 TRP 41 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 2rlfA10 TRP 41 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 2rlfA10 ILE 42 H -0.03 0.53 -0.28 -0.55 8.25 7.92 2rlfA10 ILE 42 HA -0.56 0.00 0.40 -0.75 4.18 3.27 2rlfA10 ILE 42 HB -0.09 0.06 0.09 -0.04 1.89 1.92 2rlfA10 ILE 42 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.38 2rlfA10 ILE 42 HG13 0.04 0.13 0.01 -0.04 1.21 1.35 2rlfA10 ILE 42 HG23 -0.11 -0.02 -0.05 -0.04 0.93 0.71 2rlfA10 ILE 42 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 2rlfA10 LEU 43 H -0.11 0.63 -0.03 -0.55 8.37 8.31 2rlfA10 LEU 43 HA -0.11 -0.05 0.39 -0.75 4.35 3.83 2rlfA10 LEU 43 HB2 -0.07 0.05 0.22 -0.04 1.64 1.80 2rlfA10 LEU 43 HB3 -0.07 0.11 0.28 -0.04 1.64 1.92 2rlfA10 LEU 43 HG -0.09 -0.02 -0.24 -0.04 1.64 1.25 2rlfA10 LEU 43 HD13 -0.12 -0.02 0.04 -0.04 0.93 0.79 2rlfA10 LEU 43 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 2rlfA10 ASP 44 H -0.16 0.68 -0.27 -0.55 8.40 8.10 2rlfA10 ASP 44 HA -0.10 -0.03 0.45 -0.75 4.63 4.20 2rlfA10 ASP 44 HB2 -0.11 0.15 0.11 -0.04 2.71 2.82 2rlfA10 ASP 44 HB3 -0.04 -0.07 0.04 -0.04 2.70 2.58 2rlfA10 ARG 45 H -0.50 0.50 -0.22 -0.55 8.46 7.69 2rlfA10 ARG 45 HA -0.35 -0.00 0.55 -0.75 4.34 3.79 2rlfA10 ARG 45 HB2 -0.73 0.12 0.27 -0.04 1.90 1.52 2rlfA10 ARG 45 HB3 -0.36 -0.08 0.04 -0.04 1.80 1.36 2rlfA10 ARG 45 HG2 -1.97 0.01 0.01 -0.04 1.67 -0.32 2rlfA10 ARG 45 HG3 -1.36 -0.07 0.00 -0.04 1.67 0.20 2rlfA10 ARG 45 HD2 -0.09 -0.05 0.02 -0.04 3.22 3.07 2rlfA10 ARG 45 HD3 -0.24 0.02 0.11 -0.04 3.22 3.08 2rlfA10 LEU 46 H -0.15 0.43 -0.21 -0.55 8.37 7.90 2rlfA10 LEU 46 HA -0.02 0.00 0.56 -0.75 4.35 4.13 2rlfA10 LEU 46 HB2 -0.01 0.11 0.06 -0.04 1.64 1.76 2rlfA10 LEU 46 HB3 0.02 -0.07 0.13 -0.04 1.64 1.67 2rlfA10 LEU 46 HG -0.11 0.20 -0.03 -0.04 1.64 1.66 2rlfA10 LEU 46 HD13 -0.04 -0.04 -0.02 -0.04 0.93 0.79 2rlfA10 LEU 46 HD23 -0.09 -0.05 -0.12 -0.04 0.89 0.59 2rlfA10 PHE 47 H 0.04 0.17 -0.45 -0.55 8.34 7.55 2rlfA10 PHE 47 HA -0.02 -0.03 0.33 -0.75 4.62 4.15 2rlfA10 PHE 47 HB2 -0.06 0.08 -0.46 -0.04 3.15 2.66 2rlfA10 PHE 47 HB3 -0.03 0.04 0.08 -0.04 3.06 3.11 2rlfA10 PHE 47 HD2 -0.08 0.12 -0.01 -0.04 7.28 7.27 2rlfA10 PHE 47 HE2 -0.14 -0.04 -0.21 -0.04 7.38 6.95 2rlfA10 PHE 47 HZ -0.33 -0.01 -0.09 -0.04 7.32 6.84 2rlfA10 PHE 48 H -0.52 0.04 0.05 -0.55 8.34 7.36 2rlfA10 PHE 48 HA -0.02 0.17 0.54 -0.75 4.62 4.56 2rlfA10 PHE 48 HB2 -0.09 0.11 -0.32 -0.04 3.15 2.80 2rlfA10 PHE 48 HB3 -0.13 -0.06 0.07 -0.04 3.06 2.91 2rlfA10 PHE 48 HD2 -0.04 0.07 0.11 -0.04 7.28 7.38 2rlfA10 PHE 48 HE2 -0.02 -0.02 0.03 -0.04 7.38 7.33 2rlfA10 PHE 48 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25 2rlfA10 LYS 49 H -0.03 0.19 0.08 -0.55 8.42 8.12 2rlfA10 LYS 49 HA -0.13 0.14 0.50 -0.75 4.32 4.07 2rlfA10 LYS 49 HB2 -0.15 -0.01 -0.34 -0.04 1.87 1.32 2rlfA10 LYS 49 HB3 0.04 0.02 0.17 -0.04 1.79 1.97 2rlfA10 LYS 49 HG2 -0.03 0.15 0.20 -0.04 1.46 1.74 2rlfA10 LYS 49 HG3 0.06 0.01 0.06 -0.04 1.46 1.55 2rlfA10 LYS 49 HD2 0.08 -0.04 0.14 -0.04 1.69 1.84 2rlfA10 LYS 49 HD3 -0.03 0.06 0.12 -0.04 1.68 1.79 2rlfA10 LYS 49 HE2 -0.05 0.05 0.04 -0.04 2.99 2.99 2rlfA10 LYS 49 HE3 -0.08 -0.03 0.01 -0.04 2.99 2.86 2rlfA10 SER 50 H 0.08 0.20 0.20 -0.55 8.46 8.40 2rlfA10 SER 50 HA 0.01 0.25 0.89 -0.75 4.49 4.88 2rlfA10 SER 50 HB2 -0.33 0.04 0.03 -0.04 3.95 3.65 2rlfA10 SER 50 HB3 -1.50 -0.22 0.06 -0.04 3.93 2.24 2rlfA10 ILE 51 H -0.23 0.16 0.21 -0.55 8.25 7.84 2rlfA10 ILE 51 HA -0.05 0.24 0.86 -0.75 4.18 4.47 2rlfA10 ILE 51 HB -0.12 -0.02 0.18 -0.04 1.89 1.89 2rlfA10 ILE 51 HG12 -0.16 0.05 0.02 -0.04 1.49 1.35 2rlfA10 ILE 51 HG13 -0.15 -0.02 -0.16 -0.04 1.21 0.84 2rlfA10 ILE 51 HG23 -0.33 0.01 -0.09 -0.04 0.93 0.48 2rlfA10 ILE 51 HD13 -0.24 0.03 0.01 -0.04 0.88 0.63 2rlfA10 TYR 52 H -0.19 0.11 0.17 -0.55 8.29 7.82 2rlfA10 TYR 52 HA -0.10 0.10 0.41 -0.75 4.56 4.22 2rlfA10 TYR 52 HB2 0.02 0.07 0.07 -0.04 3.06 3.18 2rlfA10 TYR 52 HB3 -0.05 0.06 0.15 -0.04 2.98 3.09 2rlfA10 TYR 52 HD2 0.00 0.04 -0.05 -0.04 7.15 7.10 2rlfA10 TYR 52 HE2 0.01 0.07 0.02 -0.04 6.85 6.91 2rlfA10 ARG 53 H -0.56 -0.03 -0.70 -0.55 8.46 6.61 2rlfA10 ARG 53 HA 0.10 0.12 0.39 -0.75 4.34 4.20 2rlfA10 ARG 53 HB2 -0.09 -0.02 -0.04 -0.04 1.90 1.71 2rlfA10 ARG 53 HB3 -0.12 0.09 -0.07 -0.04 1.80 1.65 2rlfA10 ARG 53 HG2 -0.07 -0.06 -0.07 -0.04 1.67 1.42 2rlfA10 ARG 53 HG3 -0.14 -0.00 -0.02 -0.04 1.67 1.46 2rlfA10 ARG 53 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 2rlfA10 ARG 53 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 2rlfA10 PHE 54 H 0.46 0.19 -0.18 -0.55 8.34 8.25 2rlfA10 PHE 54 HA 0.08 0.06 0.40 -0.75 4.62 4.41 2rlfA10 PHE 54 HB2 0.18 0.10 0.18 -0.04 3.15 3.57 2rlfA10 PHE 54 HB3 0.17 -0.00 0.06 -0.04 3.06 3.24 2rlfA10 PHE 54 HD2 0.00 -0.02 0.11 -0.04 7.28 7.32 2rlfA10 PHE 54 HE2 -0.06 -0.04 0.06 -0.04 7.38 7.29 2rlfA10 PHE 54 HZ -0.10 0.00 0.01 -0.04 7.32 7.19 2rlfA10 PHE 55 H 0.49 0.24 -0.47 -0.55 8.34 8.05 2rlfA10 PHE 55 HA 0.12 0.06 0.48 -0.75 4.62 4.52 2rlfA10 PHE 55 HB2 0.14 0.01 0.20 -0.04 3.15 3.46 2rlfA10 PHE 55 HB3 0.10 0.04 0.03 -0.04 3.06 3.18 2rlfA10 PHE 55 HD2 0.11 -0.03 -0.08 -0.04 7.28 7.23 2rlfA10 PHE 55 HE2 0.05 0.00 -0.03 -0.04 7.38 7.36 2rlfA10 PHE 55 HZ 0.03 0.00 -0.02 -0.04 7.32 7.30 2rlfA10 GLU 56 H 0.31 0.42 0.11 -0.55 8.60 8.89 2rlfA10 GLU 56 HA 0.12 0.02 0.34 -0.75 4.29 4.02 2rlfA10 GLU 56 HB2 0.16 0.01 0.10 -0.04 2.09 2.32 2rlfA10 GLU 56 HB3 0.10 0.03 0.05 -0.04 1.99 2.12 2rlfA10 GLU 56 HG2 0.19 -0.08 0.14 -0.04 2.34 2.54 2rlfA10 GLU 56 HG3 0.17 -0.06 0.05 -0.04 2.34 2.47 2rlfA10 HIS 57 H 0.21 0.15 -0.95 -0.55 8.41 7.28 2rlfA10 HIS 57 HA -0.00 0.00 0.35 -0.75 4.63 4.22 2rlfA10 HIS 57 HB2 -0.07 0.04 0.06 -0.04 3.26 3.24 2rlfA10 HIS 57 HB3 -0.03 0.03 0.14 -0.04 3.20 3.30 2rlfA10 HIS 57 HD2 -0.06 -0.03 -0.03 -0.04 6.97 6.81 2rlfA10 HIS 57 HE1 -0.04 -0.04 -0.06 -0.04 7.75 7.57 2rlfA10 GLY 58 H 0.16 0.42 0.05 -0.55 8.43 8.52 2rlfA10 GLY 58 HA2 -0.04 -0.06 0.36 -0.51 4.01 3.75 2rlfA10 GLY 58 HA3 0.01 -0.05 0.36 -0.51 4.01 3.82 2rlfA10 LEU 59 H -0.01 0.41 -0.22 -0.55 8.37 8.01 2rlfA10 LEU 59 HA -0.04 -0.10 0.43 -0.75 4.35 3.89 2rlfA10 LEU 59 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 2rlfA10 LEU 59 HB3 0.00 0.01 0.01 -0.04 1.64 1.63 2rlfA10 LEU 59 HG -0.05 -0.04 -0.03 -0.04 1.64 1.48 2rlfA10 LEU 59 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2rlfA10 LEU 59 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 2rlfA10 LYS 60 H -0.05 0.09 0.22 -0.55 8.42 8.13 2rlfA10 LYS 60 HA -0.06 0.24 0.43 -0.75 4.32 4.18 2rlfA10 LYS 60 HB2 -0.09 0.11 0.09 -0.04 1.87 1.94 2rlfA10 LYS 60 HB3 -0.05 -0.07 0.14 -0.04 1.79 1.78 2rlfA10 LYS 60 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.39 2rlfA10 LYS 60 HG3 -0.04 0.02 0.08 -0.04 1.46 1.48 2rlfA10 LYS 60 HD2 -0.07 0.05 0.03 -0.04 1.69 1.66 2rlfA10 LYS 60 HD3 -0.05 -0.03 0.04 -0.04 1.68 1.61 2rlfA10 LYS 60 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 2rlfA10 LYS 60 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93