============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 7 0.900 3.004 -9.072 -20.182 -99.200 -91.000 TYR 14 0.840 -0.478 -21.043 -14.281 -99.200 -91.000 TRP 15 1.040 2.192 -13.610 -12.593 -99.200 -91.000 TRP6 15 1.020 2.057 -11.901 -10.964 -99.200 -91.000 TRP 23 1.040 2.954 -7.765 -9.065 -99.200 -91.000 TRP6 23 1.020 4.031 -8.235 -7.017 -99.200 -91.000 TRP 26 1.040 0.160 -2.395 -12.879 -99.200 -91.000 TRP6 26 1.020 -0.727 -3.572 -11.020 -99.200 -91.000 PHE 31 1.000 -1.470 -0.690 -5.675 -99.200 -91.000 PHE 41 1.000 10.829 -7.925 -4.460 -99.200 -91.000 PHE 56 1.000 6.727 -9.815 -1.031 -99.200 -91.000 TYR 58 0.840 16.866 -9.147 4.429 -99.200 -91.000 HIS 62 0.900 10.514 4.061 3.383 -99.200 -91.000 TYR 68 0.840 2.584 -11.052 2.685 -99.200 -91.000 HIS 73 0.900 -7.100 -7.140 -3.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkyB1 SER 15 HA 0.08 -0.03 0.12 -0.75 4.49 3.91 1lkyB1 SER 15 HB2 0.11 -0.10 0.04 -0.04 3.95 3.96 1lkyB1 SER 15 HB3 0.07 -0.00 0.02 -0.04 3.93 3.98 1lkyB1 ILE 16 H 0.18 0.13 -0.02 -0.55 8.25 7.99 1lkyB1 ILE 16 HA 0.21 0.25 0.97 -0.75 4.18 4.86 1lkyB1 ILE 16 HB 0.35 -0.03 0.11 -0.04 1.89 2.29 1lkyB1 ILE 16 HG12 0.18 0.13 -0.19 -0.04 1.49 1.56 1lkyB1 ILE 16 HG13 0.14 -0.10 -0.41 -0.04 1.21 0.80 1lkyB1 ILE 16 HG23 0.57 -0.01 -0.16 -0.04 0.93 1.28 1lkyB1 ILE 16 HD13 0.12 -0.01 -0.07 -0.04 0.88 0.88 1lkyB1 ARG 17 H 0.21 0.26 0.02 -0.55 8.46 8.39 1lkyB1 ARG 17 HA 0.11 0.13 0.89 -0.75 4.34 4.72 1lkyB1 ARG 17 HB2 0.09 -0.01 0.05 -0.04 1.90 1.99 1lkyB1 ARG 17 HB3 0.04 0.09 -0.04 -0.04 1.80 1.84 1lkyB1 ARG 17 HG2 0.07 0.05 -0.06 -0.04 1.67 1.69 1lkyB1 ARG 17 HG3 0.07 -0.02 -0.13 -0.04 1.67 1.55 1lkyB1 ARG 17 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 1lkyB1 ARG 17 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.17 1lkyB1 LEU 18 H -0.03 0.11 0.05 -0.55 8.37 7.96 1lkyB1 LEU 18 HA -1.04 0.10 0.41 -0.75 4.35 3.07 1lkyB1 LEU 18 HB2 -0.11 -0.02 -0.10 -0.04 1.64 1.37 1lkyB1 LEU 18 HB3 -0.39 0.01 -0.03 -0.04 1.64 1.19 1lkyB1 LEU 18 HG 0.03 -0.01 -0.06 -0.04 1.64 1.56 1lkyB1 LEU 18 HD13 0.23 0.04 -0.01 -0.04 0.93 1.16 1lkyB1 LEU 18 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.62 1lkyB1 PRO 19 HA -0.24 0.11 0.45 -0.51 4.44 4.25 1lkyB1 PRO 19 HB2 -0.44 -0.09 -0.05 -0.04 2.28 1.66 1lkyB1 PRO 19 HB3 -0.29 0.04 0.09 -0.04 2.02 1.82 1lkyB1 PRO 19 HG2 -0.58 0.05 0.03 -0.04 2.03 1.50 1lkyB1 PRO 19 HG3 -0.93 0.11 0.06 -0.04 2.03 1.22 1lkyB1 PRO 19 HD2 -0.77 0.04 0.12 -0.04 3.68 3.03 1lkyB1 PRO 19 HD3 -2.30 0.17 0.17 -0.04 3.65 1.64 1lkyB1 ALA 20 H -0.16 0.14 0.13 -0.55 8.40 7.97 1lkyB1 ALA 20 HA -0.07 0.13 0.33 -0.75 4.34 3.98 1lkyB1 ALA 20 HB3 -0.07 0.01 0.10 -0.04 1.41 1.40 1lkyB1 HIS 21 H -0.30 0.08 -0.12 -0.55 8.41 7.54 1lkyB1 HIS 21 HA -0.04 0.24 0.58 -0.75 4.63 4.65 1lkyB1 HIS 21 HB2 -0.05 0.02 0.13 -0.04 3.26 3.33 1lkyB1 HIS 21 HB3 -0.05 -0.01 0.05 -0.04 3.20 3.14 1lkyB1 HIS 21 HD2 -0.20 0.07 -0.59 -0.04 6.97 6.20 1lkyB1 HIS 21 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.63 1lkyB1 LEU 22 H -0.13 0.54 -0.50 -0.55 8.37 7.73 1lkyB1 LEU 22 HA -0.20 0.11 0.73 -0.75 4.35 4.24 1lkyB1 LEU 22 HB2 -0.34 0.12 -0.01 -0.04 1.64 1.38 1lkyB1 LEU 22 HB3 -0.48 -0.01 0.11 -0.04 1.64 1.22 1lkyB1 LEU 22 HG -0.18 -0.10 -0.20 -0.04 1.64 1.12 1lkyB1 LEU 22 HD13 -0.36 -0.01 -0.08 -0.04 0.93 0.44 1lkyB1 LEU 22 HD23 -0.89 0.02 -0.00 -0.04 0.89 -0.03 1lkyB1 ARG 23 H 0.01 0.33 -0.28 -0.55 8.46 7.97 1lkyB1 ARG 23 HA 0.07 0.05 0.43 -0.75 4.34 4.13 1lkyB1 ARG 23 HB2 0.03 0.05 0.24 -0.04 1.90 2.17 1lkyB1 ARG 23 HB3 0.03 -0.06 0.12 -0.04 1.80 1.84 1lkyB1 ARG 23 HG2 -0.07 0.14 -0.19 -0.04 1.67 1.50 1lkyB1 ARG 23 HG3 -0.03 -0.09 0.05 -0.04 1.67 1.55 1lkyB1 ARG 23 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.05 1lkyB1 ARG 23 HD3 -0.07 0.33 -0.24 -0.04 3.22 3.19 1lkyB1 LEU 24 H 0.29 0.73 0.08 -0.55 8.37 8.92 1lkyB1 LEU 24 HA 0.12 0.04 0.41 -0.75 4.35 4.16 1lkyB1 LEU 24 HB2 0.24 -0.08 0.07 -0.04 1.64 1.83 1lkyB1 LEU 24 HB3 0.16 0.17 -0.39 -0.04 1.64 1.53 1lkyB1 LEU 24 HG 0.41 0.09 -0.45 -0.04 1.64 1.64 1lkyB1 LEU 24 HD13 0.20 -0.01 -0.12 -0.04 0.93 0.96 1lkyB1 LEU 24 HD23 0.33 0.02 -0.39 -0.04 0.89 0.81 1lkyB1 GLN 25 H 0.06 0.11 0.10 -0.55 8.47 8.20 1lkyB1 GLN 25 HA -0.29 0.19 0.37 -0.75 4.36 3.88 1lkyB1 GLN 25 HB2 -0.79 -0.04 0.13 -0.04 2.15 1.41 1lkyB1 GLN 25 HB3 -0.56 -0.10 0.06 -0.04 2.02 1.38 1lkyB1 GLN 25 HG2 -0.18 0.12 0.09 -0.04 2.40 2.39 1lkyB1 GLN 25 HG3 -0.06 -0.00 0.12 -0.04 2.39 2.40 1lkyB1 GLN 25 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1lkyB1 GLN 25 HE22 0.08 -0.00 0.04 -0.04 7.69 7.76 1lkyB1 PRO 26 HA -2.95 0.08 0.46 -0.51 4.44 1.52 1lkyB1 PRO 26 HB2 -0.77 0.04 -0.03 -0.04 2.28 1.49 1lkyB1 PRO 26 HB3 -1.57 0.00 0.10 -0.04 2.02 0.51 1lkyB1 PRO 26 HG2 -0.77 0.10 0.04 -0.04 2.03 1.36 1lkyB1 PRO 26 HG3 -1.63 0.10 0.08 -0.04 2.03 0.53 1lkyB1 PRO 26 HD2 -0.53 0.10 0.18 -0.04 3.68 3.39 1lkyB1 PRO 26 HD3 -0.50 0.21 0.16 -0.04 3.65 3.49 1lkyB1 ILE 27 H -0.59 0.11 -0.53 -0.55 8.25 6.69 1lkyB1 ILE 27 HA -0.25 0.04 0.32 -0.75 4.18 3.53 1lkyB1 ILE 27 HB -0.77 -0.00 -0.02 -0.04 1.89 1.05 1lkyB1 ILE 27 HG12 -0.35 -0.02 -0.02 -0.04 1.49 1.06 1lkyB1 ILE 27 HG13 -0.27 0.04 -0.00 -0.04 1.21 0.94 1lkyB1 ILE 27 HG23 -0.13 0.01 -0.08 -0.04 0.93 0.67 1lkyB1 ILE 27 HD13 -0.16 0.01 -0.03 -0.04 0.88 0.66 1lkyB1 TYR 28 H -0.33 0.58 -0.33 -0.55 8.29 7.65 1lkyB1 TYR 28 HA 0.03 0.12 0.62 -0.75 4.56 4.58 1lkyB1 TYR 28 HB2 0.11 0.15 -0.06 -0.04 3.06 3.22 1lkyB1 TYR 28 HB3 0.06 -0.04 0.07 -0.04 2.98 3.04 1lkyB1 TYR 28 HD2 0.00 0.04 -0.13 -0.04 7.15 7.02 1lkyB1 TYR 28 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1lkyB1 TRP 29 H 0.12 0.31 -0.43 -0.55 7.97 7.42 1lkyB1 TRP 29 HA 0.01 0.08 0.54 -0.75 4.62 4.49 1lkyB1 TRP 29 HB2 -0.08 0.10 0.26 -0.04 3.23 3.47 1lkyB1 TRP 29 HB3 -0.04 -0.05 0.04 -0.04 3.23 3.15 1lkyB1 TRP 29 HD1 -0.00 -0.04 -0.27 -0.04 7.22 6.86 1lkyB1 TRP 29 HE1 -0.06 0.35 -0.05 -0.04 10.20 10.41 1lkyB1 TRP 29 HE3 -0.31 -0.08 -0.02 -0.04 7.59 7.14 1lkyB1 TRP 29 HZ2 -0.16 0.15 0.06 -0.04 7.44 7.45 1lkyB1 TRP 29 HZ3 -1.92 -0.02 -0.01 -0.04 7.13 5.13 1lkyB1 TRP 29 HH2 -0.68 0.01 -0.01 -0.04 7.19 6.47 1lkyB1 SER 30 H 0.10 0.12 0.24 -0.55 8.46 8.38 1lkyB1 SER 30 HA 0.09 0.21 0.74 -0.75 4.49 4.78 1lkyB1 SER 30 HB2 0.03 -0.03 0.19 -0.04 3.95 4.10 1lkyB1 SER 30 HB3 0.04 0.20 0.12 -0.04 3.93 4.24 1lkyB1 ARG 31 H 0.06 0.22 0.15 -0.55 8.46 8.33 1lkyB1 ARG 31 HA 0.10 0.39 0.34 -0.75 4.34 4.42 1lkyB1 ARG 31 HB2 0.04 -0.03 0.14 -0.04 1.90 2.01 1lkyB1 ARG 31 HB3 0.05 0.06 -0.06 -0.04 1.80 1.81 1lkyB1 ARG 31 HG2 0.08 0.14 -0.18 -0.04 1.67 1.66 1lkyB1 ARG 31 HG3 0.06 -0.06 -0.18 -0.04 1.67 1.44 1lkyB1 ARG 31 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 1lkyB1 ARG 31 HD3 0.05 0.01 -0.09 -0.04 3.22 3.15 1lkyB1 ASP 32 H 0.02 0.11 -0.05 -0.55 8.40 7.94 1lkyB1 ASP 32 HA 0.03 0.10 0.40 -0.75 4.63 4.41 1lkyB1 ASP 32 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.66 1lkyB1 ASP 32 HB3 -0.02 0.07 -0.02 -0.04 2.70 2.69 1lkyB1 ASP 33 H -0.01 0.02 -0.54 -0.55 8.40 7.33 1lkyB1 ASP 33 HA -0.12 0.10 0.45 -0.75 4.63 4.30 1lkyB1 ASP 33 HB2 -0.04 0.09 0.21 -0.04 2.71 2.93 1lkyB1 ASP 33 HB3 -0.61 0.10 0.05 -0.04 2.70 2.20 1lkyB1 VAL 34 H 0.09 0.54 0.04 -0.55 8.24 8.35 1lkyB1 VAL 34 HA 0.25 0.03 0.42 -0.75 4.13 4.07 1lkyB1 VAL 34 HB 0.19 0.21 0.28 -0.04 2.12 2.76 1lkyB1 VAL 34 HG13 0.37 -0.02 -0.10 -0.04 0.97 1.17 1lkyB1 VAL 34 HG23 0.25 0.04 -0.11 -0.04 0.95 1.09 1lkyB1 ALA 35 H 0.11 0.57 -0.03 -0.55 8.40 8.50 1lkyB1 ALA 35 HA 0.12 -0.00 0.40 -0.75 4.34 4.10 1lkyB1 ALA 35 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 1lkyB1 GLN 36 H 0.06 0.36 -0.43 -0.55 8.47 7.91 1lkyB1 GLN 36 HA 0.07 0.02 0.51 -0.75 4.36 4.20 1lkyB1 GLN 36 HB2 0.07 0.02 0.13 -0.04 2.15 2.33 1lkyB1 GLN 36 HB3 0.01 0.15 0.20 -0.04 2.02 2.34 1lkyB1 GLN 36 HG2 -0.05 0.01 -0.19 -0.04 2.40 2.13 1lkyB1 GLN 36 HG3 0.02 -0.05 0.04 -0.04 2.39 2.37 1lkyB1 GLN 36 HE21 -0.70 -0.04 -0.05 -0.04 6.97 6.14 1lkyB1 GLN 36 HE22 -0.33 -0.01 -0.05 -0.04 7.69 7.25 1lkyB1 TRP 37 H 0.17 0.51 -0.15 -0.55 7.97 7.96 1lkyB1 TRP 37 HA 0.01 0.01 0.45 -0.75 4.62 4.34 1lkyB1 TRP 37 HB2 -0.46 0.03 0.14 -0.04 3.23 2.90 1lkyB1 TRP 37 HB3 0.01 0.24 0.28 -0.04 3.23 3.71 1lkyB1 TRP 37 HD1 0.10 -0.00 0.03 -0.04 7.22 7.31 1lkyB1 TRP 37 HE1 0.54 0.03 -0.07 -0.04 10.20 10.65 1lkyB1 TRP 37 HE3 0.15 0.06 -0.02 -0.04 7.59 7.74 1lkyB1 TRP 37 HZ2 0.20 -0.00 -0.06 -0.04 7.44 7.53 1lkyB1 TRP 37 HZ3 0.23 -0.02 -0.08 -0.04 7.13 7.23 1lkyB1 TRP 37 HH2 0.22 0.04 -0.12 -0.04 7.19 7.28 1lkyB1 LEU 38 H 0.15 0.49 -0.12 -0.55 8.37 8.35 1lkyB1 LEU 38 HA -0.44 0.02 0.42 -0.75 4.35 3.60 1lkyB1 LEU 38 HB2 -0.02 0.11 0.15 -0.04 1.64 1.83 1lkyB1 LEU 38 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.38 1lkyB1 LEU 38 HG 0.09 0.19 0.04 -0.04 1.64 1.92 1lkyB1 LEU 38 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.67 1lkyB1 LEU 38 HD23 -0.62 -0.01 -0.05 -0.04 0.89 0.16 1lkyB1 LYS 39 H 0.03 0.48 -0.08 -0.55 8.42 8.29 1lkyB1 LYS 39 HA -0.03 0.00 0.39 -0.75 4.32 3.93 1lkyB1 LYS 39 HB2 0.03 0.02 0.16 -0.04 1.87 2.04 1lkyB1 LYS 39 HB3 0.06 0.10 0.12 -0.04 1.79 2.03 1lkyB1 LYS 39 HG2 0.03 0.01 -0.09 -0.04 1.46 1.36 1lkyB1 LYS 39 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 1lkyB1 LYS 39 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1lkyB1 LYS 39 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1lkyB1 LYS 39 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1lkyB1 LYS 39 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1lkyB1 TRP 40 H 0.19 0.40 -0.42 -0.55 7.97 7.59 1lkyB1 TRP 40 HA -0.08 0.03 0.55 -0.75 4.62 4.37 1lkyB1 TRP 40 HB2 -0.06 -0.03 0.10 -0.04 3.23 3.20 1lkyB1 TRP 40 HB3 -0.06 0.14 0.19 -0.04 3.23 3.45 1lkyB1 TRP 40 HD1 -0.07 -0.04 0.04 -0.04 7.22 7.12 1lkyB1 TRP 40 HE1 -0.06 0.05 -0.01 -0.04 10.20 10.15 1lkyB1 TRP 40 HE3 -0.07 0.15 0.00 -0.04 7.59 7.63 1lkyB1 TRP 40 HZ2 -0.01 0.14 -0.13 -0.04 7.44 7.40 1lkyB1 TRP 40 HZ3 0.38 -0.02 -0.08 -0.04 7.13 7.37 1lkyB1 TRP 40 HH2 0.24 0.00 -0.21 -0.04 7.19 7.18 1lkyB1 ALA 41 H -0.09 0.54 -0.05 -0.55 8.40 8.25 1lkyB1 ALA 41 HA -0.66 0.03 0.39 -0.75 4.34 3.34 1lkyB1 ALA 41 HB3 -0.39 0.02 0.10 -0.04 1.41 1.11 1lkyB1 GLU 42 H -0.19 0.58 -0.14 -0.55 8.60 8.31 1lkyB1 GLU 42 HA -0.10 -0.08 0.23 -0.75 4.29 3.59 1lkyB1 GLU 42 HB2 -0.09 0.14 0.06 -0.04 2.09 2.15 1lkyB1 GLU 42 HB3 -0.07 0.05 -0.11 -0.04 1.99 1.83 1lkyB1 GLU 42 HG2 -0.08 -0.03 -0.12 -0.04 2.34 2.07 1lkyB1 GLU 42 HG3 -0.12 0.36 0.03 -0.04 2.34 2.58 1lkyB1 ASN 43 H -0.22 0.31 -0.31 -0.55 8.53 7.77 1lkyB1 ASN 43 HA -0.15 0.06 0.55 -0.75 4.76 4.47 1lkyB1 ASN 43 HB2 -0.20 0.08 0.20 -0.04 2.88 2.92 1lkyB1 ASN 43 HB3 -0.16 -0.02 -0.01 -0.04 2.79 2.57 1lkyB1 ASN 43 HD21 -0.03 -0.09 0.03 -0.04 7.03 6.89 1lkyB1 ASN 43 HD22 -0.04 0.19 0.10 -0.04 7.74 7.95 1lkyB1 GLU 44 H -0.69 0.66 0.05 -0.55 8.60 8.08 1lkyB1 GLU 44 HA -0.53 0.00 0.42 -0.75 4.29 3.43 1lkyB1 GLU 44 HB2 -1.59 -0.00 0.13 -0.04 2.09 0.58 1lkyB1 GLU 44 HB3 -1.59 0.00 0.14 -0.04 1.99 0.51 1lkyB1 GLU 44 HG2 -1.14 -0.05 -0.03 -0.04 2.34 1.07 1lkyB1 GLU 44 HG3 -1.55 0.01 -0.13 -0.04 2.34 0.63 1lkyB1 PHE 45 H -0.38 0.71 -0.16 -0.55 8.34 7.96 1lkyB1 PHE 45 HA -0.17 0.20 0.85 -0.75 4.62 4.74 1lkyB1 PHE 45 HB2 -0.23 0.01 -0.03 -0.04 3.15 2.86 1lkyB1 PHE 45 HB3 -0.15 -0.06 0.08 -0.04 3.06 2.89 1lkyB1 PHE 45 HD2 -0.28 0.02 -0.01 -0.04 7.28 6.98 1lkyB1 PHE 45 HE2 -0.21 -0.02 -0.07 -0.04 7.38 7.04 1lkyB1 PHE 45 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1lkyB1 SER 46 H -0.15 0.30 -0.36 -0.55 8.46 7.70 1lkyB1 SER 46 HA -0.07 0.09 0.39 -0.75 4.49 4.14 1lkyB1 SER 46 HB2 -0.03 0.09 -0.03 -0.04 3.95 3.94 1lkyB1 SER 46 HB3 -0.04 -0.09 0.18 -0.04 3.93 3.94 1lkyB1 LEU 47 H -0.05 0.25 -0.05 -0.55 8.37 7.97 1lkyB1 LEU 47 HA -0.02 0.12 0.58 -0.75 4.35 4.28 1lkyB1 LEU 47 HB2 -0.05 -0.07 -0.10 -0.04 1.64 1.38 1lkyB1 LEU 47 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 1lkyB1 LEU 47 HG 0.01 0.04 -0.29 -0.04 1.64 1.37 1lkyB1 LEU 47 HD13 -0.10 -0.04 -0.17 -0.04 0.93 0.58 1lkyB1 LEU 47 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 1lkyB1 ARG 48 H 0.01 0.05 0.09 -0.55 8.46 8.06 1lkyB1 ARG 48 HA 0.01 0.15 0.54 -0.75 4.34 4.28 1lkyB1 ARG 48 HB2 0.04 0.04 0.05 -0.04 1.90 2.00 1lkyB1 ARG 48 HB3 0.05 0.01 0.09 -0.04 1.80 1.90 1lkyB1 ARG 48 HG2 0.10 -0.04 0.05 -0.04 1.67 1.74 1lkyB1 ARG 48 HG3 0.07 -0.01 -0.05 -0.04 1.67 1.64 1lkyB1 ARG 48 HD2 0.19 -0.12 -0.00 -0.04 3.22 3.25 1lkyB1 ARG 48 HD3 0.08 0.08 -0.03 -0.04 3.22 3.30 1lkyB1 PRO 49 HA -0.01 -0.02 0.33 -0.51 4.44 4.23 1lkyB1 PRO 49 HB2 0.01 -0.02 0.01 -0.04 2.28 2.23 1lkyB1 PRO 49 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1lkyB1 PRO 49 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1lkyB1 PRO 49 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1lkyB1 PRO 49 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1lkyB1 PRO 49 HD3 -0.00 0.21 0.24 -0.04 3.65 4.05 1lkyB1 ILE 50 H -0.00 0.14 0.14 -0.55 8.25 7.99 1lkyB1 ILE 50 HA 0.05 0.17 0.84 -0.75 4.18 4.49 1lkyB1 ILE 50 HB -0.01 -0.04 0.02 -0.04 1.89 1.82 1lkyB1 ILE 50 HG12 0.06 0.00 -0.04 -0.04 1.49 1.48 1lkyB1 ILE 50 HG13 0.00 0.17 -0.13 -0.04 1.21 1.20 1lkyB1 ILE 50 HG23 0.16 0.01 -0.16 -0.04 0.93 0.89 1lkyB1 ILE 50 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.72 1lkyB1 ASP 51 H 0.06 0.21 0.12 -0.55 8.40 8.24 1lkyB1 ASP 51 HA 0.04 0.10 0.49 -0.75 4.63 4.51 1lkyB1 ASP 51 HB2 0.03 0.09 0.12 -0.04 2.71 2.91 1lkyB1 ASP 51 HB3 0.05 -0.02 0.18 -0.04 2.70 2.86 1lkyB1 SER 52 H 0.05 0.25 0.18 -0.55 8.46 8.39 1lkyB1 SER 52 HA 0.12 0.04 0.42 -0.75 4.49 4.32 1lkyB1 SER 52 HB2 0.05 0.08 0.16 -0.04 3.95 4.20 1lkyB1 SER 52 HB3 0.05 0.02 0.18 -0.04 3.93 4.14 1lkyB1 ASN 53 H 0.09 0.51 -0.47 -0.55 8.53 8.11 1lkyB1 ASN 53 HA 0.04 0.18 0.71 -0.75 4.76 4.94 1lkyB1 ASN 53 HB2 0.02 0.03 0.08 -0.04 2.88 2.97 1lkyB1 ASN 53 HB3 0.03 -0.03 -0.21 -0.04 2.79 2.54 1lkyB1 ASN 53 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 1lkyB1 ASN 53 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.67 1lkyB1 THR 54 H 0.12 0.25 0.26 -0.55 8.28 8.36 1lkyB1 THR 54 HA -0.10 0.20 0.75 -0.75 4.39 4.47 1lkyB1 THR 54 HB -0.23 0.01 0.10 -0.04 4.32 4.16 1lkyB1 THR 54 HG23 -0.01 0.01 0.09 -0.04 1.22 1.27 1lkyB1 PHE 55 H 0.27 0.04 -0.16 -0.55 8.34 7.94 1lkyB1 PHE 55 HA -0.01 0.29 0.83 -0.75 4.62 4.98 1lkyB1 PHE 55 HB2 0.10 -0.03 0.04 -0.04 3.15 3.22 1lkyB1 PHE 55 HB3 0.12 0.00 0.11 -0.04 3.06 3.25 1lkyB1 PHE 55 HD2 0.05 -0.04 -0.11 -0.04 7.28 7.13 1lkyB1 PHE 55 HE2 -0.27 0.01 -0.10 -0.04 7.38 6.98 1lkyB1 PHE 55 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30 1lkyB1 GLU 56 H 0.01 0.27 -0.52 -0.55 8.60 7.82 1lkyB1 GLU 56 HA 0.08 0.06 0.34 -0.75 4.29 4.01 1lkyB1 GLU 56 HB2 0.00 0.03 0.11 -0.04 2.09 2.18 1lkyB1 GLU 56 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1lkyB1 GLU 56 HG2 0.02 -0.02 -0.26 -0.04 2.34 2.03 1lkyB1 GLU 56 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 1lkyB1 MET 57 H 0.14 0.83 0.11 -0.55 8.47 8.99 1lkyB1 MET 57 HA 0.06 0.10 0.62 -0.75 4.52 4.55 1lkyB1 MET 57 HB2 0.06 -0.13 0.07 -0.04 2.15 2.11 1lkyB1 MET 57 HB3 0.03 0.11 -0.29 -0.04 2.03 1.84 1lkyB1 MET 57 HG2 0.16 -0.00 -0.32 -0.04 2.63 2.42 1lkyB1 MET 57 HG3 0.14 0.04 -0.27 -0.04 2.56 2.44 1lkyB1 MET 57 HE3 0.03 -0.01 -0.44 -0.04 2.10 1.64 1lkyB1 ASN 58 H 0.07 0.11 0.13 -0.55 8.53 8.29 1lkyB1 ASN 58 HA 0.13 0.21 0.54 -0.75 4.76 4.88 1lkyB1 ASN 58 HB2 0.10 0.28 0.20 -0.04 2.88 3.42 1lkyB1 ASN 58 HB3 0.07 -0.07 0.04 -0.04 2.79 2.79 1lkyB1 ASN 58 HD21 0.03 0.06 0.02 -0.04 7.03 7.10 1lkyB1 ASN 58 HD22 0.04 0.01 0.04 -0.04 7.74 7.80 1lkyB1 GLY 59 H 0.18 0.47 -0.01 -0.55 8.43 8.52 1lkyB1 GLY 59 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 1lkyB1 GLY 59 HA3 0.02 0.47 0.45 -0.51 4.01 4.44 1lkyB1 LYS 60 H 0.01 0.18 -0.08 -0.55 8.42 7.97 1lkyB1 LYS 60 HA -0.07 0.09 0.36 -0.75 4.32 3.95 1lkyB1 LYS 60 HB2 0.01 -0.07 0.07 -0.04 1.87 1.84 1lkyB1 LYS 60 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.74 1lkyB1 LYS 60 HG2 -0.06 -0.02 0.07 -0.04 1.46 1.41 1lkyB1 LYS 60 HG3 -0.03 0.18 0.16 -0.04 1.46 1.73 1lkyB1 LYS 60 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1lkyB1 LYS 60 HD3 0.00 0.01 0.04 -0.04 1.68 1.68 1lkyB1 LYS 60 HE2 0.05 0.20 0.09 -0.04 2.99 3.28 1lkyB1 LYS 60 HE3 0.03 -0.10 0.04 -0.04 2.99 2.92 1lkyB1 ASP 61 H 0.03 0.05 -0.31 -0.55 8.40 7.61 1lkyB1 ASP 61 HA 0.01 0.09 0.43 -0.75 4.63 4.41 1lkyB1 ASP 61 HB2 0.05 0.03 0.11 -0.04 2.71 2.86 1lkyB1 ASP 61 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1lkyB1 LEU 62 H 0.06 0.54 -0.14 -0.55 8.37 8.28 1lkyB1 LEU 62 HA 0.12 -0.03 0.26 -0.75 4.35 3.94 1lkyB1 LEU 62 HB2 0.13 0.00 -0.06 -0.04 1.64 1.67 1lkyB1 LEU 62 HB3 -0.01 0.19 0.11 -0.04 1.64 1.88 1lkyB1 LEU 62 HG 0.23 0.02 -0.12 -0.04 1.64 1.74 1lkyB1 LEU 62 HD13 0.45 -0.02 -0.05 -0.04 0.93 1.27 1lkyB1 LEU 62 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.57 1lkyB1 LEU 63 H -0.02 0.44 -0.38 -0.55 8.37 7.87 1lkyB1 LEU 63 HA 0.02 0.06 0.37 -0.75 4.35 4.05 1lkyB1 LEU 63 HB2 -0.07 0.10 0.03 -0.04 1.64 1.67 1lkyB1 LEU 63 HB3 -0.07 -0.04 0.09 -0.04 1.64 1.58 1lkyB1 LEU 63 HG -0.20 0.22 -0.06 -0.04 1.64 1.56 1lkyB1 LEU 63 HD13 -0.23 -0.04 -0.10 -0.04 0.93 0.52 1lkyB1 LEU 63 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.53 1lkyB1 LEU 64 H 0.05 0.56 -0.43 -0.55 8.37 8.00 1lkyB1 LEU 64 HA 0.05 0.12 0.75 -0.75 4.35 4.52 1lkyB1 LEU 64 HB2 0.03 0.08 0.07 -0.04 1.64 1.78 1lkyB1 LEU 64 HB3 0.03 -0.09 0.09 -0.04 1.64 1.63 1lkyB1 LEU 64 HG 0.01 0.23 0.03 -0.04 1.64 1.87 1lkyB1 LEU 64 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.86 1lkyB1 LEU 64 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1lkyB1 LEU 65 H 0.14 0.34 -0.14 -0.55 8.37 8.16 1lkyB1 LEU 65 HA 0.11 -0.04 0.48 -0.75 4.35 4.14 1lkyB1 LEU 65 HB2 0.36 0.14 0.08 -0.04 1.64 2.18 1lkyB1 LEU 65 HB3 0.07 -0.08 -0.06 -0.04 1.64 1.54 1lkyB1 LEU 65 HG 0.02 0.13 0.02 -0.04 1.64 1.77 1lkyB1 LEU 65 HD13 -0.38 -0.01 -0.08 -0.04 0.93 0.42 1lkyB1 LEU 65 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1lkyB1 THR 66 H 0.14 0.03 0.19 -0.55 8.28 8.10 1lkyB1 THR 66 HA 0.20 0.27 0.57 -0.75 4.39 4.67 1lkyB1 THR 66 HB 0.00 -0.09 0.19 -0.04 4.32 4.37 1lkyB1 THR 66 HG23 0.06 0.07 0.06 -0.04 1.22 1.38 1lkyB1 LYS 67 H -0.37 0.23 0.16 -0.55 8.42 7.89 1lkyB1 LYS 67 HA -0.48 0.14 0.39 -0.75 4.32 3.61 1lkyB1 LYS 67 HB2 -1.37 0.10 0.12 -0.04 1.87 0.68 1lkyB1 LYS 67 HB3 -0.36 -0.01 0.09 -0.04 1.79 1.47 1lkyB1 LYS 67 HG2 -0.14 -0.07 -0.10 -0.04 1.46 1.10 1lkyB1 LYS 67 HG3 -0.36 0.03 0.04 -0.04 1.46 1.13 1lkyB1 LYS 67 HD2 -0.13 0.00 -0.05 -0.04 1.69 1.47 1lkyB1 LYS 67 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.56 1lkyB1 LYS 67 HE2 -0.06 0.04 -0.00 -0.04 2.99 2.93 1lkyB1 LYS 67 HE3 -0.26 -0.01 0.01 -0.04 2.99 2.69 1lkyB1 GLU 68 H -0.06 0.10 -0.13 -0.55 8.60 7.98 1lkyB1 GLU 68 HA 0.02 0.11 0.37 -0.75 4.29 4.04 1lkyB1 GLU 68 HB2 0.02 0.07 -0.09 -0.04 2.09 2.05 1lkyB1 GLU 68 HB3 -0.01 0.08 0.06 -0.04 1.99 2.07 1lkyB1 GLU 68 HG2 0.01 -0.10 0.05 -0.04 2.34 2.25 1lkyB1 GLU 68 HG3 -0.01 0.10 0.03 -0.04 2.34 2.43 1lkyB1 ASP 69 H 0.11 0.02 -0.41 -0.55 8.40 7.57 1lkyB1 ASP 69 HA 0.16 0.08 0.37 -0.75 4.63 4.48 1lkyB1 ASP 69 HB2 0.13 0.16 0.09 -0.04 2.71 3.06 1lkyB1 ASP 69 HB3 -0.00 0.07 0.02 -0.04 2.70 2.74 1lkyB1 PHE 70 H 0.39 0.38 -0.35 -0.55 8.34 8.21 1lkyB1 PHE 70 HA 0.21 0.06 0.44 -0.75 4.62 4.58 1lkyB1 PHE 70 HB2 0.17 0.08 0.07 -0.04 3.15 3.43 1lkyB1 PHE 70 HB3 0.24 -0.05 -0.12 -0.04 3.06 3.09 1lkyB1 PHE 70 HD2 0.36 0.11 -0.10 -0.04 7.28 7.61 1lkyB1 PHE 70 HE2 0.44 0.09 -0.11 -0.04 7.38 7.75 1lkyB1 PHE 70 HZ 0.34 0.03 -0.08 -0.04 7.32 7.57 1lkyB1 ARG 71 H 0.21 0.59 -0.14 -0.55 8.46 8.57 1lkyB1 ARG 71 HA 0.17 0.10 0.18 -0.75 4.34 4.04 1lkyB1 ARG 71 HB2 0.08 0.09 0.12 -0.04 1.90 2.14 1lkyB1 ARG 71 HB3 0.08 0.01 -0.06 -0.04 1.80 1.79 1lkyB1 ARG 71 HG2 0.09 -0.06 -0.00 -0.04 1.67 1.66 1lkyB1 ARG 71 HG3 0.07 0.08 -0.03 -0.04 1.67 1.75 1lkyB1 ARG 71 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.07 1lkyB1 ARG 71 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 1lkyB1 TYR 72 H 0.21 0.46 -0.40 -0.55 8.29 8.01 1lkyB1 TYR 72 HA 0.00 -0.01 0.30 -0.75 4.56 4.10 1lkyB1 TYR 72 HB2 -0.01 0.01 0.09 -0.04 3.06 3.11 1lkyB1 TYR 72 HB3 -0.04 0.18 0.11 -0.04 2.98 3.19 1lkyB1 TYR 72 HD2 -0.03 0.00 0.06 -0.04 7.15 7.14 1lkyB1 TYR 72 HE2 -0.02 -0.02 -0.00 -0.04 6.85 6.76 1lkyB1 ARG 73 H 0.04 0.34 -0.27 -0.55 8.46 8.01 1lkyB1 ARG 73 HA -0.15 0.02 0.51 -0.75 4.34 3.97 1lkyB1 ARG 73 HB2 -0.16 0.09 0.19 -0.04 1.90 1.97 1lkyB1 ARG 73 HB3 -0.09 -0.12 -0.06 -0.04 1.80 1.49 1lkyB1 ARG 73 HG2 -1.13 -0.02 -0.06 -0.04 1.67 0.41 1lkyB1 ARG 73 HG3 -0.44 -0.02 0.08 -0.04 1.67 1.24 1lkyB1 ARG 73 HD2 -0.35 0.12 0.07 -0.04 3.22 3.02 1lkyB1 ARG 73 HD3 -0.69 -0.07 -0.02 -0.04 3.22 2.40 1lkyB1 SER 74 H 0.18 0.71 -0.07 -0.55 8.46 8.73 1lkyB1 SER 74 HA 0.10 0.24 0.90 -0.75 4.49 4.97 1lkyB1 SER 74 HB2 0.21 0.09 -0.06 -0.04 3.95 4.15 1lkyB1 SER 74 HB3 0.25 0.01 0.13 -0.04 3.93 4.28 1lkyB1 PRO 75 HA 0.09 0.04 0.46 -0.51 4.44 4.52 1lkyB1 PRO 75 HB2 -0.05 -0.03 0.05 -0.04 2.28 2.21 1lkyB1 PRO 75 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 1lkyB1 PRO 75 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1lkyB1 PRO 75 HG3 0.06 0.14 0.05 -0.04 2.03 2.24 1lkyB1 PRO 75 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 1lkyB1 PRO 75 HD3 0.08 0.34 -0.19 -0.04 3.65 3.83 1lkyB1 HIS 76 H 0.13 0.03 -0.33 -0.55 8.41 7.70 1lkyB1 HIS 76 HA 0.03 0.25 0.87 -0.75 4.63 5.02 1lkyB1 HIS 76 HB2 0.03 -0.03 0.09 -0.04 3.26 3.32 1lkyB1 HIS 76 HB3 0.02 0.03 -0.06 -0.04 3.20 3.15 1lkyB1 HIS 76 HD2 0.02 0.07 -0.19 -0.04 6.97 6.82 1lkyB1 HIS 76 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 1lkyB1 SER 77 H 0.14 0.04 0.02 -0.55 8.46 8.12 1lkyB1 SER 77 HA 0.03 0.26 0.90 -0.75 4.49 4.93 1lkyB1 SER 77 HB2 0.05 0.02 -0.02 -0.04 3.95 3.96 1lkyB1 SER 77 HB3 -0.01 0.00 0.06 -0.04 3.93 3.94 1lkyB1 GLY 78 H 0.16 0.45 0.03 -0.55 8.43 8.53 1lkyB1 GLY 78 HA2 0.38 0.00 0.25 -0.51 4.01 4.13 1lkyB1 GLY 78 HA3 0.25 0.22 0.02 -0.51 4.01 3.99 1lkyB1 ASP 79 H 0.10 0.23 -0.25 -0.55 8.40 7.93 1lkyB1 ASP 79 HA 0.07 0.01 0.42 -0.75 4.63 4.37 1lkyB1 ASP 79 HB2 0.02 0.01 0.03 -0.04 2.71 2.72 1lkyB1 ASP 79 HB3 0.02 -0.00 0.03 -0.04 2.70 2.71 1lkyB1 VAL 80 H 0.01 0.36 -0.36 -0.55 8.24 7.71 1lkyB1 VAL 80 HA -0.10 0.07 0.42 -0.75 4.13 3.76 1lkyB1 VAL 80 HB -0.09 0.12 0.18 -0.04 2.12 2.28 1lkyB1 VAL 80 HG13 -0.35 0.00 -0.16 -0.04 0.97 0.42 1lkyB1 VAL 80 HG23 -0.08 0.01 0.04 -0.04 0.95 0.87 1lkyB1 LEU 81 H -0.01 0.49 -0.04 -0.55 8.37 8.27 1lkyB1 LEU 81 HA -0.11 0.04 0.36 -0.75 4.35 3.88 1lkyB1 LEU 81 HB2 0.29 0.15 0.11 -0.04 1.64 2.15 1lkyB1 LEU 81 HB3 0.20 -0.03 -0.03 -0.04 1.64 1.73 1lkyB1 LEU 81 HG -0.05 0.08 -0.06 -0.04 1.64 1.57 1lkyB1 LEU 81 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1lkyB1 LEU 81 HD23 -0.49 -0.00 -0.05 -0.04 0.89 0.30 1lkyB1 TYR 82 H -0.13 0.57 -0.11 -0.55 8.29 8.06 1lkyB1 TYR 82 HA -0.93 0.05 0.36 -0.75 4.56 3.28 1lkyB1 TYR 82 HB2 -0.83 -0.00 0.05 -0.04 3.06 2.24 1lkyB1 TYR 82 HB3 -0.24 0.06 0.12 -0.04 2.98 2.88 1lkyB1 TYR 82 HD2 -0.15 0.10 -0.23 -0.04 7.15 6.83 1lkyB1 TYR 82 HE2 0.02 0.11 -0.03 -0.04 6.85 6.91 1lkyB1 GLU 83 H 0.00 0.52 -0.31 -0.55 8.60 8.26 1lkyB1 GLU 83 HA -0.08 -0.00 0.49 -0.75 4.29 3.94 1lkyB1 GLU 83 HB2 -0.06 0.14 0.12 -0.04 2.09 2.24 1lkyB1 GLU 83 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.94 1lkyB1 GLU 83 HG2 0.09 0.40 0.15 -0.04 2.34 2.94 1lkyB1 GLU 83 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1lkyB1 LEU 84 H -0.03 0.50 -0.18 -0.55 8.37 8.11 1lkyB1 LEU 84 HA 0.08 0.04 0.50 -0.75 4.35 4.21 1lkyB1 LEU 84 HB2 -0.15 0.03 0.07 -0.04 1.64 1.55 1lkyB1 LEU 84 HB3 0.22 0.14 0.24 -0.04 1.64 2.19 1lkyB1 LEU 84 HG 0.88 -0.02 -0.18 -0.04 1.64 2.28 1lkyB1 LEU 84 HD13 0.54 -0.01 -0.01 -0.04 0.93 1.40 1lkyB1 LEU 84 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.93 1lkyB1 LEU 85 H 0.17 0.65 -0.08 -0.55 8.37 8.57 1lkyB1 LEU 85 HA 0.05 -0.01 0.34 -0.75 4.35 3.97 1lkyB1 LEU 85 HB2 0.11 0.02 0.08 -0.04 1.64 1.81 1lkyB1 LEU 85 HB3 -0.24 0.17 0.12 -0.04 1.64 1.65 1lkyB1 LEU 85 HG -0.23 0.01 -0.16 -0.04 1.64 1.22 1lkyB1 LEU 85 HD13 -0.53 -0.03 0.01 -0.04 0.93 0.34 1lkyB1 LEU 85 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1lkyB1 GLN 86 H -0.23 0.44 -0.17 -0.55 8.47 7.96 1lkyB1 GLN 86 HA -0.17 0.02 0.43 -0.75 4.36 3.89 1lkyB1 GLN 86 HB2 -0.11 0.08 0.11 -0.04 2.15 2.19 1lkyB1 GLN 86 HB3 -0.10 -0.04 0.05 -0.04 2.02 1.89 1lkyB1 GLN 86 HG2 -0.75 0.42 0.16 -0.04 2.40 2.19 1lkyB1 GLN 86 HG3 -0.32 -0.08 0.02 -0.04 2.39 1.97 1lkyB1 GLN 86 HE21 -0.32 0.03 -0.04 -0.04 6.97 6.59 1lkyB1 GLN 86 HE22 -0.85 0.13 0.02 -0.04 7.69 6.95 1lkyB1 HIS 87 H 0.09 0.53 -0.28 -0.55 8.41 8.21 1lkyB1 HIS 87 HA -0.00 -0.01 0.42 -0.75 4.63 4.28 1lkyB1 HIS 87 HB2 0.02 0.05 0.16 -0.04 3.26 3.45 1lkyB1 HIS 87 HB3 0.08 0.15 0.24 -0.04 3.20 3.63 1lkyB1 HIS 87 HD2 0.17 0.02 -0.12 -0.04 6.97 7.00 1lkyB1 HIS 87 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.72 1lkyB1 ILE 88 H 0.16 0.70 -0.01 -0.55 8.25 8.54 1lkyB1 ILE 88 HA 0.03 0.02 0.39 -0.75 4.18 3.86 1lkyB1 ILE 88 HB 0.01 0.08 0.11 -0.04 1.89 2.05 1lkyB1 ILE 88 HG12 0.32 -0.03 0.01 -0.04 1.49 1.74 1lkyB1 ILE 88 HG13 0.39 0.12 0.04 -0.04 1.21 1.72 1lkyB1 ILE 88 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.73 1lkyB1 ILE 88 HD13 0.62 -0.03 -0.09 -0.04 0.88 1.34 1lkyB1 LEU 89 H -0.10 0.49 -0.35 -0.55 8.37 7.87 1lkyB1 LEU 89 HA -0.18 -0.06 0.42 -0.75 4.35 3.77 1lkyB1 LEU 89 HB2 -0.16 0.32 0.26 -0.04 1.64 2.01 1lkyB1 LEU 89 HB3 -0.12 0.05 0.11 -0.04 1.64 1.63 1lkyB1 LEU 89 HG -0.15 -0.03 -0.01 -0.04 1.64 1.41 1lkyB1 LEU 89 HD13 -0.27 -0.02 0.03 -0.04 0.93 0.63 1lkyB1 LEU 89 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 1lkyB1 LYS 90 H -0.10 0.65 -0.03 -0.55 8.42 8.38 1lkyB1 LYS 90 HA -0.08 -0.04 0.37 -0.75 4.32 3.82 1lkyB1 GLN 91 H -0.14 0.30 -0.64 -0.55 8.47 7.44 1lkyB1 GLN 91 HA -0.09 -0.02 0.15 -0.75 4.36 3.64 1lkyB1 GLN 91 HB2 -0.07 0.32 0.10 -0.04 2.15 2.46 1lkyB1 GLN 91 HB3 -0.04 -0.11 0.07 -0.04 2.02 1.89 1lkyB1 GLN 91 HG2 -0.13 -0.09 0.02 -0.04 2.40 2.16 1lkyB1 GLN 91 HG3 -0.21 0.24 0.09 -0.04 2.39 2.47 1lkyB1 GLN 91 HE21 0.14 0.01 0.08 -0.04 6.97 7.16 1lkyB1 GLN 91 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.69