============================================================================= 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 -22.143 -3.027 -0.097 -99.200 -91.000 TRP 19 1.040 -15.914 -1.676 -3.898 -99.200 -91.000 TRP6 19 1.020 -15.284 0.511 -3.147 -99.200 -91.000 PHE 25 1.000 -19.614 8.532 -12.720 -99.200 -91.000 PHE 26 1.000 -15.814 6.905 -7.609 -99.200 -91.000 TYR 30 0.840 -7.777 19.642 -14.090 -99.200 -91.000 PHE 32 1.000 -13.801 13.335 -6.429 -99.200 -91.000 PHE 33 1.000 -6.301 17.935 -7.463 -99.200 -91.000 HIS 35 0.900 -16.430 17.928 -9.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA1 SER 23 H 0.00 0.18 0.09 -0.55 8.46 8.19 2rlfA1 SER 23 HA 0.00 0.01 0.14 -0.75 4.49 3.89 2rlfA1 SER 23 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 2rlfA1 SER 23 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 2rlfA1 ASP 24 H 0.00 0.20 0.11 -0.55 8.40 8.16 2rlfA1 ASP 24 HA 0.00 0.00 0.39 -0.75 4.63 4.27 2rlfA1 ASP 24 HB2 0.00 0.16 0.23 -0.04 2.71 3.06 2rlfA1 ASP 24 HB3 0.00 -0.04 0.18 -0.04 2.70 2.81 2rlfA1 PRO 25 HA 0.00 0.09 0.30 -0.51 4.44 4.33 2rlfA1 PRO 25 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 2rlfA1 PRO 25 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 2rlfA1 PRO 25 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 2rlfA1 PRO 25 HG3 0.00 0.10 0.03 -0.04 2.03 2.12 2rlfA1 PRO 25 HD2 0.00 0.06 0.19 -0.04 3.68 3.90 2rlfA1 PRO 25 HD3 0.00 0.13 -0.10 -0.04 3.65 3.65 2rlfA1 LEU 26 H 0.00 0.06 -0.69 -0.55 8.37 7.20 2rlfA1 LEU 26 HA 0.01 0.06 0.31 -0.75 4.35 3.97 2rlfA1 LEU 26 HB2 0.00 0.00 0.07 -0.04 1.64 1.67 2rlfA1 LEU 26 HB3 0.00 0.02 0.04 -0.04 1.64 1.67 2rlfA1 LEU 26 HG 0.00 0.00 -0.13 -0.04 1.64 1.47 2rlfA1 LEU 26 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 2rlfA1 LEU 26 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2rlfA1 VAL 27 H 0.00 0.39 -0.20 -0.55 8.24 7.89 2rlfA1 VAL 27 HA 0.01 0.05 0.50 -0.75 4.13 3.93 2rlfA1 VAL 27 HB 0.00 0.07 0.13 -0.04 2.12 2.28 2rlfA1 VAL 27 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.91 2rlfA1 VAL 27 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 2rlfA1 VAL 28 H 0.01 0.15 -0.11 -0.55 8.24 7.73 2rlfA1 VAL 28 HA 0.01 0.01 0.37 -0.75 4.13 3.76 2rlfA1 VAL 28 HB 0.01 0.10 0.21 -0.04 2.12 2.39 2rlfA1 VAL 28 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2rlfA1 VAL 28 HG23 0.01 -0.00 0.05 -0.04 0.95 0.96 2rlfA1 ALA 29 H 0.01 0.60 -0.21 -0.55 8.40 8.25 2rlfA1 ALA 29 HA 0.01 0.01 0.42 -0.75 4.34 4.03 2rlfA1 ALA 29 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2rlfA1 ALA 30 H 0.01 0.37 -0.26 -0.55 8.40 7.97 2rlfA1 ALA 30 HA 0.01 0.01 0.48 -0.75 4.34 4.10 2rlfA1 ALA 30 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 2rlfA1 SER 31 H 0.01 0.72 0.11 -0.55 8.46 8.75 2rlfA1 SER 31 HA 0.01 0.00 0.39 -0.75 4.49 4.14 2rlfA1 SER 31 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 2rlfA1 SER 31 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2rlfA1 ILE 32 H 0.02 0.48 -0.40 -0.55 8.25 7.80 2rlfA1 ILE 32 HA 0.02 0.01 0.52 -0.75 4.18 3.97 2rlfA1 ILE 32 HB 0.02 0.12 0.19 -0.04 1.89 2.17 2rlfA1 ILE 32 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 2rlfA1 ILE 32 HG13 0.01 0.02 0.04 -0.04 1.21 1.25 2rlfA1 ILE 32 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.78 2rlfA1 ILE 32 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2rlfA1 ILE 33 H 0.02 0.66 -0.03 -0.55 8.25 8.36 2rlfA1 ILE 33 HA 0.04 -0.03 0.42 -0.75 4.18 3.85 2rlfA1 ILE 33 HB 0.03 0.16 0.28 -0.04 1.89 2.31 2rlfA1 ILE 33 HG12 0.02 -0.07 0.08 -0.04 1.49 1.48 2rlfA1 ILE 33 HG13 0.02 0.07 0.15 -0.04 1.21 1.41 2rlfA1 ILE 33 HG23 0.05 -0.03 -0.03 -0.04 0.93 0.87 2rlfA1 ILE 33 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.76 2rlfA1 GLY 34 H 0.03 0.46 -0.43 -0.55 8.43 7.95 2rlfA1 GLY 34 HA2 0.07 0.02 0.50 -0.51 4.01 4.08 2rlfA1 GLY 34 HA3 0.03 0.05 0.29 -0.51 4.01 3.88 2rlfA1 ILE 35 H 0.04 0.51 -0.00 -0.55 8.25 8.25 2rlfA1 ILE 35 HA 0.05 -0.03 0.41 -0.75 4.18 3.85 2rlfA1 ILE 35 HB 0.03 0.11 0.24 -0.04 1.89 2.23 2rlfA1 ILE 35 HG12 0.03 -0.06 0.08 -0.04 1.49 1.50 2rlfA1 ILE 35 HG13 0.03 0.18 0.15 -0.04 1.21 1.53 2rlfA1 ILE 35 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.85 2rlfA1 ILE 35 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.82 2rlfA1 LEU 36 H 0.05 0.54 -0.39 -0.55 8.37 8.03 2rlfA1 LEU 36 HA 0.05 0.01 0.43 -0.75 4.35 4.08 2rlfA1 LEU 36 HB2 0.04 0.15 0.15 -0.04 1.64 1.94 2rlfA1 LEU 36 HB3 0.04 -0.00 0.04 -0.04 1.64 1.67 2rlfA1 LEU 36 HG 0.02 -0.02 -0.00 -0.04 1.64 1.61 2rlfA1 LEU 36 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2rlfA1 LEU 36 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 2rlfA1 HIS 37 H 0.14 0.51 0.06 -0.55 8.41 8.57 2rlfA1 HIS 37 HA 0.07 -0.03 0.37 -0.75 4.63 4.29 2rlfA1 HIS 37 HB2 0.03 0.10 0.22 -0.04 3.26 3.58 2rlfA1 HIS 37 HB3 0.04 0.05 0.10 -0.04 3.20 3.34 2rlfA1 HIS 37 HD2 0.01 0.00 0.03 -0.04 6.97 6.97 2rlfA1 HIS 37 HE1 0.01 -0.00 0.04 -0.04 7.75 7.75 2rlfA1 LEU 38 H 0.16 0.54 -0.47 -0.55 8.37 8.05 2rlfA1 LEU 38 HA 0.21 -0.00 0.47 -0.75 4.35 4.28 2rlfA1 LEU 38 HB2 0.08 0.03 0.09 -0.04 1.64 1.80 2rlfA1 LEU 38 HB3 0.09 0.06 0.22 -0.04 1.64 1.96 2rlfA1 LEU 38 HG 0.10 -0.02 -0.20 -0.04 1.64 1.49 2rlfA1 LEU 38 HD13 0.13 -0.02 0.01 -0.04 0.93 1.01 2rlfA1 LEU 38 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.90 2rlfA1 ILE 39 H 0.09 0.53 0.15 -0.55 8.25 8.47 2rlfA1 ILE 39 HA 0.05 -0.06 0.38 -0.75 4.18 3.81 2rlfA1 ILE 39 HB 0.05 0.17 0.22 -0.04 1.89 2.29 2rlfA1 ILE 39 HG12 0.02 -0.04 0.09 -0.04 1.49 1.52 2rlfA1 ILE 39 HG13 0.04 -0.03 0.13 -0.04 1.21 1.31 2rlfA1 ILE 39 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 2rlfA1 ILE 39 HD13 0.03 0.01 0.03 -0.04 0.88 0.90 2rlfA1 LEU 40 H 0.11 0.54 -0.75 -0.55 8.37 7.73 2rlfA1 LEU 40 HA 0.03 -0.01 0.46 -0.75 4.35 4.08 2rlfA1 LEU 40 HB2 0.07 0.16 0.09 -0.04 1.64 1.92 2rlfA1 LEU 40 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.58 2rlfA1 LEU 40 HG 0.02 -0.01 -0.07 -0.04 1.64 1.54 2rlfA1 LEU 40 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.69 2rlfA1 LEU 40 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 2rlfA1 TRP 41 H 0.36 0.68 0.18 -0.55 7.97 8.64 2rlfA1 TRP 41 HA 0.08 -0.03 0.39 -0.75 4.62 4.31 2rlfA1 TRP 41 HB2 0.19 -0.02 0.19 -0.04 3.23 3.55 2rlfA1 TRP 41 HB3 0.11 0.09 0.26 -0.04 3.23 3.65 2rlfA1 TRP 41 HD1 0.05 -0.01 -0.05 -0.04 7.22 7.16 2rlfA1 TRP 41 HE1 0.04 -0.01 -0.04 -0.04 10.20 10.15 2rlfA1 TRP 41 HE3 0.12 -0.00 0.06 -0.04 7.59 7.73 2rlfA1 TRP 41 HZ2 0.06 -0.00 -0.00 -0.04 7.44 7.45 2rlfA1 TRP 41 HZ3 0.12 -0.01 0.01 -0.04 7.13 7.20 2rlfA1 TRP 41 HH2 0.08 -0.00 0.00 -0.04 7.19 7.23 2rlfA1 ILE 42 H 0.12 0.51 -0.22 -0.55 8.25 8.11 2rlfA1 ILE 42 HA -0.40 0.02 0.41 -0.75 4.18 3.46 2rlfA1 ILE 42 HB -0.01 0.03 0.11 -0.04 1.89 1.97 2rlfA1 ILE 42 HG12 0.06 -0.02 -0.00 -0.04 1.49 1.49 2rlfA1 ILE 42 HG13 0.17 0.07 0.03 -0.04 1.21 1.44 2rlfA1 ILE 42 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.72 2rlfA1 ILE 42 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 2rlfA1 LEU 43 H -0.05 0.53 -0.01 -0.55 8.37 8.29 2rlfA1 LEU 43 HA -0.09 -0.05 0.37 -0.75 4.35 3.83 2rlfA1 LEU 43 HB2 -0.02 0.07 0.24 -0.04 1.64 1.88 2rlfA1 LEU 43 HB3 -0.04 0.07 0.24 -0.04 1.64 1.88 2rlfA1 LEU 43 HG -0.04 -0.02 -0.15 -0.04 1.64 1.39 2rlfA1 LEU 43 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.90 2rlfA1 LEU 43 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 2rlfA1 ASP 44 H -0.15 0.72 -0.39 -0.55 8.40 8.03 2rlfA1 ASP 44 HA -0.30 -0.03 0.50 -0.75 4.63 4.05 2rlfA1 ASP 44 HB2 -0.15 0.16 0.11 -0.04 2.71 2.80 2rlfA1 ASP 44 HB3 -0.01 -0.10 0.08 -0.04 2.70 2.63 2rlfA1 ARG 45 H -0.47 0.54 -0.08 -0.55 8.46 7.89 2rlfA1 ARG 45 HA -0.25 -0.01 0.55 -0.75 4.34 3.87 2rlfA1 ARG 45 HB2 -0.61 0.11 0.29 -0.04 1.90 1.65 2rlfA1 ARG 45 HB3 -0.28 -0.07 0.06 -0.04 1.80 1.47 2rlfA1 ARG 45 HG2 -1.12 -0.01 0.05 -0.04 1.67 0.55 2rlfA1 ARG 45 HG3 -0.91 -0.07 0.03 -0.04 1.67 0.69 2rlfA1 ARG 45 HD2 -0.07 -0.05 0.05 -0.04 3.22 3.11 2rlfA1 ARG 45 HD3 -0.07 0.05 0.15 -0.04 3.22 3.32 2rlfA1 LEU 46 H -0.27 0.39 -0.41 -0.55 8.37 7.53 2rlfA1 LEU 46 HA -0.14 0.11 0.59 -0.75 4.35 4.16 2rlfA1 LEU 46 HB2 -0.12 0.08 0.02 -0.04 1.64 1.58 2rlfA1 LEU 46 HB3 -0.11 -0.07 0.07 -0.04 1.64 1.49 2rlfA1 LEU 46 HG -0.14 0.16 -0.19 -0.04 1.64 1.43 2rlfA1 LEU 46 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 2rlfA1 LEU 46 HD23 -0.11 -0.03 -0.24 -0.04 0.89 0.46 2rlfA1 PHE 47 H -0.35 0.24 -0.38 -0.55 8.34 7.30 2rlfA1 PHE 47 HA -0.19 0.03 0.53 -0.75 4.62 4.24 2rlfA1 PHE 47 HB2 -0.38 0.07 0.16 -0.04 3.15 2.97 2rlfA1 PHE 47 HB3 -0.84 -0.01 0.19 -0.04 3.06 2.37 2rlfA1 PHE 47 HD2 -0.04 0.01 -0.14 -0.04 7.28 7.07 2rlfA1 PHE 47 HE2 0.04 -0.03 -0.02 -0.04 7.38 7.33 2rlfA1 PHE 47 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.28 2rlfA1 PHE 48 H -1.16 0.27 0.00 -0.55 8.34 6.90 2rlfA1 PHE 48 HA 0.12 -0.10 0.34 -0.75 4.62 4.23 2rlfA1 PHE 48 HB2 -0.07 0.07 0.17 -0.04 3.15 3.27 2rlfA1 PHE 48 HB3 -0.13 -0.05 0.06 -0.04 3.06 2.89 2rlfA1 PHE 48 HD2 0.03 -0.03 0.06 -0.04 7.28 7.31 2rlfA1 PHE 48 HE2 -0.07 -0.06 -0.05 -0.04 7.38 7.15 2rlfA1 PHE 48 HZ -0.00 -0.07 0.02 -0.04 7.32 7.22 2rlfA1 LYS 49 H 0.06 0.03 0.34 -0.55 8.42 8.29 2rlfA1 LYS 49 HA -0.03 0.18 0.68 -0.75 4.32 4.41 2rlfA1 LYS 49 HB2 -0.06 -0.09 0.30 -0.04 1.87 1.98 2rlfA1 LYS 49 HB3 -0.04 -0.09 0.13 -0.04 1.79 1.74 2rlfA1 LYS 49 HG2 -0.09 -0.02 0.03 -0.04 1.46 1.34 2rlfA1 LYS 49 HG3 -0.17 0.36 0.03 -0.04 1.46 1.64 2rlfA1 LYS 49 HD2 -0.18 0.03 0.07 -0.04 1.69 1.57 2rlfA1 LYS 49 HD3 -0.13 -0.09 0.09 -0.04 1.68 1.50 2rlfA1 LYS 49 HE2 -0.06 -0.06 0.03 -0.04 2.99 2.86 2rlfA1 LYS 49 HE3 -0.08 0.03 0.03 -0.04 2.99 2.92 2rlfA1 SER 50 H 0.02 0.06 0.18 -0.55 8.46 8.17 2rlfA1 SER 50 HA -0.00 0.21 0.67 -0.75 4.49 4.61 2rlfA1 SER 50 HB2 0.05 -0.00 0.10 -0.04 3.95 4.06 2rlfA1 SER 50 HB3 0.04 -0.19 0.18 -0.04 3.93 3.92 2rlfA1 ILE 51 H -0.01 0.13 0.22 -0.55 8.25 8.03 2rlfA1 ILE 51 HA -0.03 0.25 0.83 -0.75 4.18 4.47 2rlfA1 ILE 51 HB -0.12 -0.00 0.12 -0.04 1.89 1.85 2rlfA1 ILE 51 HG12 -0.10 0.03 -0.00 -0.04 1.49 1.37 2rlfA1 ILE 51 HG13 -0.07 0.09 -0.23 -0.04 1.21 0.95 2rlfA1 ILE 51 HG23 -0.20 -0.00 -0.03 -0.04 0.93 0.65 2rlfA1 ILE 51 HD13 -0.06 0.01 0.00 -0.04 0.88 0.79 2rlfA1 TYR 52 H 0.09 0.06 0.12 -0.55 8.29 8.01 2rlfA1 TYR 52 HA -0.13 0.09 0.38 -0.75 4.56 4.15 2rlfA1 TYR 52 HB2 -0.07 0.00 0.15 -0.04 3.06 3.11 2rlfA1 TYR 52 HB3 -0.01 0.05 -0.01 -0.04 2.98 2.96 2rlfA1 TYR 52 HD2 -0.06 0.00 -0.02 -0.04 7.15 7.03 2rlfA1 TYR 52 HE2 0.02 0.03 0.00 -0.04 6.85 6.87 2rlfA1 ARG 53 H 0.16 0.03 -0.79 -0.55 8.46 7.31 2rlfA1 ARG 53 HA 0.00 0.12 0.42 -0.75 4.34 4.12 2rlfA1 ARG 53 HB2 0.32 0.05 -0.01 -0.04 1.90 2.22 2rlfA1 ARG 53 HB3 0.33 0.07 -0.04 -0.04 1.80 2.12 2rlfA1 ARG 53 HG2 0.14 -0.09 -0.09 -0.04 1.67 1.59 2rlfA1 ARG 53 HG3 0.16 0.01 -0.02 -0.04 1.67 1.78 2rlfA1 ARG 53 HD2 0.07 0.03 -0.01 -0.04 3.22 3.27 2rlfA1 ARG 53 HD3 0.10 0.01 -0.02 -0.04 3.22 3.27 2rlfA1 PHE 54 H 0.45 0.23 -0.10 -0.55 8.34 8.36 2rlfA1 PHE 54 HA 0.37 0.08 0.43 -0.75 4.62 4.75 2rlfA1 PHE 54 HB2 0.18 0.07 0.20 -0.04 3.15 3.55 2rlfA1 PHE 54 HB3 0.20 0.00 -0.02 -0.04 3.06 3.20 2rlfA1 PHE 54 HD2 0.14 -0.06 -0.04 -0.04 7.28 7.28 2rlfA1 PHE 54 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 2rlfA1 PHE 54 HZ -0.14 0.01 0.00 -0.04 7.32 7.16 2rlfA1 PHE 55 H 0.38 0.30 -0.28 -0.55 8.34 8.19 2rlfA1 PHE 55 HA -0.02 0.03 0.42 -0.75 4.62 4.30 2rlfA1 PHE 55 HB2 -0.29 0.01 0.14 -0.04 3.15 2.97 2rlfA1 PHE 55 HB3 -0.27 0.03 -0.03 -0.04 3.06 2.74 2rlfA1 PHE 55 HD2 0.02 -0.03 -0.05 -0.04 7.28 7.18 2rlfA1 PHE 55 HE2 0.04 0.01 -0.02 -0.04 7.38 7.36 2rlfA1 PHE 55 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 2rlfA1 GLU 56 H -0.15 0.44 -0.13 -0.55 8.60 8.21 2rlfA1 GLU 56 HA -0.13 0.01 0.38 -0.75 4.29 3.79 2rlfA1 GLU 56 HB2 -0.26 -0.03 0.14 -0.04 2.09 1.90 2rlfA1 GLU 56 HB3 -0.26 0.06 0.08 -0.04 1.99 1.83 2rlfA1 GLU 56 HG2 -0.12 0.07 -0.07 -0.04 2.34 2.19 2rlfA1 GLU 56 HG3 -0.07 -0.03 0.07 -0.04 2.34 2.27 2rlfA1 HIS 57 H -0.10 0.22 -0.56 -0.55 8.41 7.43 2rlfA1 HIS 57 HA -0.05 0.02 0.38 -0.75 4.63 4.23 2rlfA1 HIS 57 HB2 -0.16 0.08 0.20 -0.04 3.26 3.35 2rlfA1 HIS 57 HB3 -0.17 -0.05 -0.02 -0.04 3.20 2.92 2rlfA1 HIS 57 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.90 2rlfA1 HIS 57 HE1 0.14 -0.10 -0.10 -0.04 7.75 7.64 2rlfA1 GLY 58 H 0.01 0.41 -0.07 -0.55 8.43 8.23 2rlfA1 GLY 58 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.79 2rlfA1 GLY 58 HA3 -0.08 -0.06 0.32 -0.51 4.01 3.68 2rlfA1 LEU 59 H -0.08 0.40 -0.03 -0.55 8.37 8.11 2rlfA1 LEU 59 HA -0.05 -0.12 0.35 -0.75 4.35 3.77 2rlfA1 LEU 59 HB2 -0.07 0.14 0.12 -0.04 1.64 1.79 2rlfA1 LEU 59 HB3 -0.04 0.01 0.01 -0.04 1.64 1.59 2rlfA1 LEU 59 HG -0.06 -0.04 0.04 -0.04 1.64 1.54 2rlfA1 LEU 59 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2rlfA1 LEU 59 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 2rlfA1 LYS 60 H -0.03 0.02 0.16 -0.55 8.42 8.01 2rlfA1 LYS 60 HA -0.01 -0.07 0.24 -0.75 4.32 3.72 2rlfA1 LYS 60 HB2 -0.01 -0.10 -0.47 -0.04 1.87 1.24 2rlfA1 LYS 60 HB3 -0.01 0.17 0.26 -0.04 1.79 2.17 2rlfA1 LYS 60 HG2 -0.00 -0.01 0.07 -0.04 1.46 1.47 2rlfA1 LYS 60 HG3 -0.01 -0.07 0.02 -0.04 1.46 1.36 2rlfA1 LYS 60 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.59 2rlfA1 LYS 60 HD3 -0.00 0.06 -0.00 -0.04 1.68 1.70 2rlfA1 LYS 60 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2rlfA1 LYS 60 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92