============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 12 0.900 41.859 22.363 -19.481 -99.200 -91.000 PHE 36 1.000 43.044 5.175 -3.175 -99.200 -91.000 PHE 52 1.000 47.313 26.658 -11.371 -99.200 -91.000 HIS 55 0.900 52.653 24.683 -16.904 -99.200 -91.000 TYR 92 0.840 59.423 21.868 -6.905 -99.200 -91.000 TYR 99 0.840 45.021 10.996 -5.842 -99.200 -91.000 HIS 106 0.900 45.011 19.059 16.766 -99.200 -91.000 TYR 128 0.840 49.487 37.761 12.847 -99.200 -91.000 HIS 132 0.900 45.216 22.033 14.248 -99.200 -91.000 TYR 139 0.840 50.398 11.798 1.067 -99.200 -91.000 PHE 140 1.000 44.965 5.742 1.646 -99.200 -91.000 HIS 147 0.900 53.287 7.827 0.546 -99.200 -91.000 TYR 154 0.840 54.982 28.425 2.981 -99.200 -91.000 HIS 161 0.900 45.045 27.969 1.889 -99.200 -91.000 HIS 165 0.900 40.596 25.918 -0.699 -99.200 -91.000 PHE 171 1.000 42.428 33.833 2.976 -99.200 -91.000 TYR 172 0.840 36.942 33.977 3.549 -99.200 -91.000 PHE 181 1.000 47.274 41.858 10.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lm6A1 MET 1 HA -0.01 -0.08 0.18 -0.75 4.52 3.84 1lm6A1 MET 1 HB2 -0.02 -0.11 0.02 -0.04 2.15 2.00 1lm6A1 MET 1 HB3 -0.01 -0.01 0.03 -0.04 2.03 2.00 1lm6A1 MET 1 HG2 -0.01 0.00 -0.02 -0.04 2.63 2.57 1lm6A1 MET 1 HG3 -0.02 0.05 -0.16 -0.04 2.56 2.39 1lm6A1 MET 1 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1lm6A1 SER 2 H -0.02 0.02 0.10 -0.55 8.46 8.00 1lm6A1 SER 2 HA -0.02 0.18 0.47 -0.75 4.49 4.36 1lm6A1 SER 2 HB2 -0.03 0.00 0.16 -0.04 3.95 4.04 1lm6A1 SER 2 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 1lm6A1 ALA 3 H -0.04 0.22 0.20 -0.55 8.40 8.24 1lm6A1 ALA 3 HA -0.07 0.15 0.43 -0.75 4.34 4.10 1lm6A1 ALA 3 HB3 -0.05 0.05 0.10 -0.04 1.41 1.48 1lm6A1 ILE 4 H -0.04 0.07 -0.14 -0.55 8.25 7.59 1lm6A1 ILE 4 HA -0.06 0.15 0.30 -0.75 4.18 3.82 1lm6A1 ILE 4 HB -0.03 0.03 0.03 -0.04 1.89 1.87 1lm6A1 ILE 4 HG12 -0.02 -0.01 -0.17 -0.04 1.49 1.24 1lm6A1 ILE 4 HG13 -0.03 0.06 -0.04 -0.04 1.21 1.17 1lm6A1 ILE 4 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.74 1lm6A1 ILE 4 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 1lm6A1 GLU 5 H -0.04 0.04 -0.37 -0.55 8.60 7.69 1lm6A1 GLU 5 HA -0.03 0.01 0.32 -0.75 4.29 3.84 1lm6A1 ARG 6 H -0.07 0.51 -0.26 -0.55 8.46 8.09 1lm6A1 ARG 6 HA -0.07 -0.00 0.33 -0.75 4.34 3.84 1lm6A1 ARG 6 HB2 -0.06 0.06 -0.01 -0.04 1.90 1.84 1lm6A1 ARG 6 HB3 -0.13 0.09 0.13 -0.04 1.80 1.84 1lm6A1 ARG 6 HG2 -0.27 -0.00 -0.27 -0.04 1.67 1.08 1lm6A1 ARG 6 HG3 -0.05 -0.06 -0.02 -0.04 1.67 1.50 1lm6A1 ARG 6 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1lm6A1 ARG 6 HD3 -0.04 0.06 -0.05 -0.04 3.22 3.14 1lm6A1 ILE 7 H -0.18 0.68 -0.06 -0.55 8.25 8.14 1lm6A1 ILE 7 HA -0.78 0.05 0.37 -0.75 4.18 3.06 1lm6A1 ILE 7 HB -0.13 0.01 0.05 -0.04 1.89 1.79 1lm6A1 ILE 7 HG12 -0.27 -0.05 -0.03 -0.04 1.49 1.11 1lm6A1 ILE 7 HG13 -0.28 0.00 0.03 -0.04 1.21 0.92 1lm6A1 ILE 7 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.68 1lm6A1 ILE 7 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.70 1lm6A1 THR 8 H -0.07 0.40 -0.37 -0.55 8.28 7.69 1lm6A1 THR 8 HA 0.01 0.21 0.61 -0.75 4.39 4.47 1lm6A1 THR 8 HB 0.00 -0.13 0.08 -0.04 4.32 4.24 1lm6A1 THR 8 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1lm6A1 LYS 9 H -0.02 0.33 -0.47 -0.55 8.42 7.71 1lm6A1 LYS 9 HA 0.02 -0.03 0.47 -0.75 4.32 4.03 1lm6A1 LYS 9 HB2 0.07 0.05 0.06 -0.04 1.87 2.02 1lm6A1 LYS 9 HB3 0.04 -0.15 0.06 -0.04 1.79 1.70 1lm6A1 LYS 9 HG2 -0.02 0.29 0.15 -0.04 1.46 1.84 1lm6A1 LYS 9 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 1lm6A1 LYS 9 HD2 0.01 -0.08 0.04 -0.04 1.69 1.61 1lm6A1 LYS 9 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1lm6A1 LYS 9 HE2 -0.01 0.15 -0.13 -0.04 2.99 2.96 1lm6A1 LYS 9 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1lm6A1 ALA 10 H 0.03 0.07 0.17 -0.55 8.40 8.12 1lm6A1 ALA 10 HA 0.04 0.13 0.35 -0.75 4.34 4.11 1lm6A1 ALA 10 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1lm6A1 ALA 11 H 0.05 -0.03 -0.28 -0.55 8.40 7.60 1lm6A1 ALA 11 HA 0.04 0.12 0.40 -0.75 4.34 4.15 1lm6A1 ALA 11 HB3 0.03 -0.02 0.01 -0.04 1.41 1.40 1lm6A1 HIS 12 H 0.14 0.30 -0.47 -0.55 8.41 7.84 1lm6A1 HIS 12 HA 0.03 -0.01 0.38 -0.75 4.63 4.27 1lm6A1 HIS 12 HB2 0.01 -0.06 0.05 -0.04 3.26 3.23 1lm6A1 HIS 12 HB3 0.02 0.27 0.03 -0.04 3.20 3.48 1lm6A1 HIS 12 HD2 0.02 -0.05 -0.42 -0.04 6.97 6.48 1lm6A1 HIS 12 HE1 0.00 -0.04 -0.09 -0.04 7.75 7.58 1lm6A1 LEU 13 H -0.53 0.16 0.12 -0.55 8.37 7.57 1lm6A1 LEU 13 HA 0.06 0.14 0.83 -0.75 4.35 4.64 1lm6A1 LEU 13 HB2 -0.09 -0.05 0.11 -0.04 1.64 1.56 1lm6A1 LEU 13 HB3 0.06 0.03 -0.00 -0.04 1.64 1.69 1lm6A1 LEU 13 HG -0.03 0.13 -0.16 -0.04 1.64 1.54 1lm6A1 LEU 13 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.81 1lm6A1 LEU 13 HD23 0.12 0.03 -0.09 -0.04 0.89 0.91 1lm6A1 ILE 14 H 0.17 0.16 0.05 -0.55 8.25 8.07 1lm6A1 ILE 14 HA 0.19 0.02 0.45 -0.75 4.18 4.08 1lm6A1 ILE 14 HB 0.20 -0.01 0.08 -0.04 1.89 2.11 1lm6A1 ILE 14 HG12 0.12 0.00 -0.04 -0.04 1.49 1.53 1lm6A1 ILE 14 HG13 0.18 0.03 -0.03 -0.04 1.21 1.35 1lm6A1 ILE 14 HG23 -0.27 -0.01 -0.18 -0.04 0.93 0.42 1lm6A1 ILE 14 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.61 1lm6A1 ASP 15 H 0.07 0.11 0.25 -0.55 8.40 8.27 1lm6A1 ASP 15 HA 0.27 0.26 0.69 -0.75 4.63 5.09 1lm6A1 ASP 15 HB2 0.08 0.08 0.20 -0.04 2.71 3.03 1lm6A1 ASP 15 HB3 0.06 0.12 -0.09 -0.04 2.70 2.75 1lm6A1 MET 16 H 0.12 0.34 0.14 -0.55 8.47 8.52 1lm6A1 MET 16 HA 0.03 0.08 0.35 -0.75 4.52 4.23 1lm6A1 MET 16 HB2 0.05 0.02 0.13 -0.04 2.15 2.32 1lm6A1 MET 16 HB3 0.05 0.04 0.16 -0.04 2.03 2.24 1lm6A1 MET 16 HG2 0.13 0.02 0.12 -0.04 2.63 2.87 1lm6A1 MET 16 HG3 0.08 0.18 0.22 -0.04 2.56 3.00 1lm6A1 MET 16 HE3 0.06 0.01 0.11 -0.04 2.10 2.24 1lm6A1 ASN 17 H 0.03 0.03 -0.43 -0.55 8.53 7.62 1lm6A1 ASN 17 HA 0.01 0.17 0.48 -0.75 4.76 4.67 1lm6A1 ASN 17 HB2 0.03 -0.04 0.04 -0.04 2.88 2.87 1lm6A1 ASN 17 HB3 0.03 0.01 -0.01 -0.04 2.79 2.78 1lm6A1 ASN 17 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 1lm6A1 ASN 17 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 1lm6A1 ASP 18 H 0.00 0.47 -0.17 -0.55 8.40 8.15 1lm6A1 ASP 18 HA -0.00 0.10 0.65 -0.75 4.63 4.62 1lm6A1 ASP 18 HB2 -0.04 0.10 0.09 -0.04 2.71 2.81 1lm6A1 ASP 18 HB3 -0.04 -0.02 0.09 -0.04 2.70 2.69 1lm6A1 ILE 19 H -0.05 0.25 -0.37 -0.55 8.25 7.53 1lm6A1 ILE 19 HA -0.10 0.26 0.76 -0.75 4.18 4.34 1lm6A1 ILE 19 HB -0.05 0.09 0.17 -0.04 1.89 2.06 1lm6A1 ILE 19 HG12 -0.25 -0.03 -0.11 -0.04 1.49 1.06 1lm6A1 ILE 19 HG13 -0.26 -0.08 -0.18 -0.04 1.21 0.64 1lm6A1 ILE 19 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1lm6A1 ILE 19 HD13 -0.34 -0.03 -0.11 -0.04 0.88 0.36 1lm6A1 ILE 20 H -0.06 0.56 0.32 -0.55 8.25 8.52 1lm6A1 ILE 20 HA -0.01 0.09 0.62 -0.75 4.18 4.12 1lm6A1 ILE 20 HB -0.01 -0.06 0.11 -0.04 1.89 1.89 1lm6A1 ILE 20 HG12 -0.06 0.15 0.08 -0.04 1.49 1.63 1lm6A1 ILE 20 HG13 -0.03 -0.03 -0.11 -0.04 1.21 1.00 1lm6A1 ILE 20 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.82 1lm6A1 ILE 20 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1lm6A1 ARG 21 H 0.01 0.07 0.21 -0.55 8.46 8.20 1lm6A1 ARG 21 HA 0.04 0.27 1.10 -0.75 4.34 4.99 1lm6A1 ARG 21 HB2 0.02 -0.00 0.10 -0.04 1.90 1.98 1lm6A1 ARG 21 HB3 0.04 -0.04 0.20 -0.04 1.80 1.95 1lm6A1 ARG 21 HG2 0.01 -0.01 0.03 -0.04 1.67 1.67 1lm6A1 ARG 21 HG3 0.02 -0.06 0.02 -0.04 1.67 1.61 1lm6A1 ARG 21 HD2 0.04 -0.08 -0.08 -0.04 3.22 3.05 1lm6A1 ARG 21 HD3 0.02 0.10 -0.40 -0.04 3.22 2.90 1lm6A1 GLU 22 H 0.07 0.42 0.31 -0.55 8.60 8.85 1lm6A1 GLU 22 HA 0.08 0.01 0.35 -0.75 4.29 3.97 1lm6A1 GLU 22 HB2 0.04 -0.01 0.04 -0.04 2.09 2.13 1lm6A1 GLU 22 HB3 0.06 -0.03 0.06 -0.04 1.99 2.04 1lm6A1 GLU 22 HG2 0.18 -0.02 0.05 -0.04 2.34 2.51 1lm6A1 GLU 22 HG3 0.11 0.13 0.25 -0.04 2.34 2.79 1lm6A1 GLY 23 H 0.05 0.12 0.08 -0.55 8.43 8.13 1lm6A1 GLY 23 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 1lm6A1 GLY 23 HA3 0.02 0.14 0.56 -0.51 4.01 4.22 1lm6A1 ASN 24 H 0.02 0.63 -0.48 -0.55 8.53 8.15 1lm6A1 ASN 24 HA 0.00 0.10 0.58 -0.75 4.76 4.69 1lm6A1 ASN 24 HB2 0.00 0.07 0.14 -0.04 2.88 3.05 1lm6A1 ASN 24 HB3 0.00 -0.00 0.09 -0.04 2.79 2.84 1lm6A1 ASN 24 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.01 1lm6A1 ASN 24 HD22 -0.01 0.04 0.06 -0.04 7.74 7.79 1lm6A1 PRO 25 HA 0.01 0.08 0.29 -0.51 4.44 4.30 1lm6A1 PRO 25 HB2 -0.00 -0.00 -0.03 -0.04 2.28 2.21 1lm6A1 PRO 25 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1lm6A1 PRO 25 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1lm6A1 PRO 25 HG3 0.00 0.10 0.14 -0.04 2.03 2.23 1lm6A1 PRO 25 HD2 -0.00 0.04 0.19 -0.04 3.68 3.86 1lm6A1 PRO 25 HD3 0.00 0.24 0.38 -0.04 3.65 4.23 1lm6A1 THR 26 H -0.00 0.12 -0.33 -0.55 8.28 7.52 1lm6A1 THR 26 HA -0.01 0.04 0.34 -0.75 4.39 4.01 1lm6A1 THR 26 HB -0.02 0.06 0.01 -0.04 4.32 4.34 1lm6A1 THR 26 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1lm6A1 LEU 27 H 0.01 0.40 -0.40 -0.55 8.37 7.83 1lm6A1 LEU 27 HA 0.01 0.09 0.33 -0.75 4.35 4.03 1lm6A1 LEU 27 HB2 0.03 0.06 -0.07 -0.04 1.64 1.62 1lm6A1 LEU 27 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.58 1lm6A1 LEU 27 HG -0.00 -0.05 -0.13 -0.04 1.64 1.41 1lm6A1 LEU 27 HD13 0.04 0.02 -0.31 -0.04 0.93 0.63 1lm6A1 LEU 27 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 1lm6A1 ARG 28 H 0.01 0.47 -0.46 -0.55 8.46 7.92 1lm6A1 ARG 28 HA -0.00 0.29 0.89 -0.75 4.34 4.77 1lm6A1 ARG 28 HB2 0.01 0.02 0.03 -0.04 1.90 1.91 1lm6A1 ARG 28 HB3 0.00 -0.03 0.15 -0.04 1.80 1.87 1lm6A1 ARG 28 HG2 0.02 -0.10 -0.34 -0.04 1.67 1.21 1lm6A1 ARG 28 HG3 0.02 -0.08 -0.07 -0.04 1.67 1.49 1lm6A1 ARG 28 HD2 -0.00 -0.02 0.06 -0.04 3.22 3.22 1lm6A1 ARG 28 HD3 -0.01 0.33 -0.01 -0.04 3.22 3.48 1lm6A1 THR 29 H 0.00 0.29 -0.15 -0.55 8.28 7.87 1lm6A1 THR 29 HA -0.00 0.11 0.76 -0.75 4.39 4.50 1lm6A1 THR 29 HB -0.00 -0.00 -0.03 -0.04 4.32 4.25 1lm6A1 THR 29 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.10 1lm6A1 VAL 30 H -0.00 0.07 0.06 -0.55 8.24 7.82 1lm6A1 VAL 30 HA 0.00 0.16 0.40 -0.75 4.13 3.94 1lm6A1 VAL 30 HB 0.00 -0.11 0.11 -0.04 2.12 2.08 1lm6A1 VAL 30 HG13 0.01 0.04 -0.06 -0.04 0.97 0.92 1lm6A1 VAL 30 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 1lm6A1 ALA 31 H 0.01 0.59 0.19 -0.55 8.40 8.65 1lm6A1 ALA 31 HA -0.00 0.01 0.29 -0.75 4.34 3.89 1lm6A1 ALA 31 HB3 0.00 -0.03 -0.25 -0.04 1.41 1.09 1lm6A1 GLU 32 H -0.00 0.49 0.17 -0.55 8.60 8.71 1lm6A1 GLU 32 HA 0.00 0.06 0.53 -0.75 4.29 4.13 1lm6A1 GLU 32 HB2 -0.01 0.08 0.25 -0.04 2.09 2.37 1lm6A1 GLU 32 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 1lm6A1 GLU 32 HG2 -0.00 0.06 0.06 -0.04 2.34 2.41 1lm6A1 GLU 32 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.35 1lm6A1 GLU 33 H 0.01 0.11 0.20 -0.55 8.60 8.38 1lm6A1 GLU 33 HA 0.03 -0.00 0.54 -0.75 4.29 4.11 1lm6A1 GLU 33 HB2 0.04 0.05 0.15 -0.04 2.09 2.29 1lm6A1 GLU 33 HB3 0.02 -0.02 0.19 -0.04 1.99 2.13 1lm6A1 GLU 33 HG2 -0.01 -0.08 -0.30 -0.04 2.34 1.91 1lm6A1 GLU 33 HG3 0.02 0.17 -0.03 -0.04 2.34 2.45 1lm6A1 VAL 34 H 0.02 0.09 0.23 -0.55 8.24 8.03 1lm6A1 VAL 34 HA -0.08 0.15 0.77 -0.75 4.13 4.22 1lm6A1 VAL 34 HB -0.23 0.03 0.06 -0.04 2.12 1.93 1lm6A1 VAL 34 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.94 1lm6A1 VAL 34 HG23 -0.11 -0.01 -0.07 -0.04 0.95 0.72 1lm6A1 THR 35 H -0.19 0.10 0.14 -0.55 8.28 7.78 1lm6A1 THR 35 HA -0.13 0.23 0.94 -0.75 4.39 4.68 1lm6A1 THR 35 HB -0.06 0.06 0.01 -0.04 4.32 4.29 1lm6A1 THR 35 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 1lm6A1 PHE 36 H 0.06 0.20 0.12 -0.55 8.34 8.16 1lm6A1 PHE 36 HA -0.09 0.01 0.62 -0.75 4.62 4.40 1lm6A1 PHE 36 HB2 -0.13 0.02 0.05 -0.04 3.15 3.05 1lm6A1 PHE 36 HB3 -0.09 0.03 -0.05 -0.04 3.06 2.91 1lm6A1 PHE 36 HD2 -0.21 -0.02 -0.08 -0.04 7.28 6.94 1lm6A1 PHE 36 HE2 -0.29 0.06 -0.13 -0.04 7.38 6.98 1lm6A1 PHE 36 HZ 0.07 0.00 -0.16 -0.04 7.32 7.19 1lm6A1 PRO 37 HA 0.15 0.01 0.38 -0.51 4.44 4.47 1lm6A1 PRO 37 HB2 0.01 0.12 -0.01 -0.04 2.28 2.36 1lm6A1 PRO 37 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1lm6A1 PRO 37 HG2 -0.01 0.00 0.01 -0.04 2.03 1.99 1lm6A1 PRO 37 HG3 0.01 0.02 0.06 -0.04 2.03 2.07 1lm6A1 PRO 37 HD2 0.01 0.10 0.27 -0.04 3.68 4.01 1lm6A1 PRO 37 HD3 0.03 0.08 0.21 -0.04 3.65 3.93 1lm6A1 LEU 38 H -0.06 0.12 0.13 -0.55 8.37 8.02 1lm6A1 LEU 38 HA -0.28 0.18 0.57 -0.75 4.35 4.06 1lm6A1 LEU 38 HB2 -0.16 0.04 0.05 -0.04 1.64 1.53 1lm6A1 LEU 38 HB3 -0.22 -0.06 0.03 -0.04 1.64 1.35 1lm6A1 LEU 38 HG -0.36 -0.02 0.01 -0.04 1.64 1.23 1lm6A1 LEU 38 HD13 -0.81 0.03 -0.07 -0.04 0.93 0.04 1lm6A1 LEU 38 HD23 -0.70 0.05 -0.09 -0.04 0.89 0.11 1lm6A1 SER 39 H -0.11 0.07 0.20 -0.55 8.46 8.08 1lm6A1 SER 39 HA -0.04 0.21 0.58 -0.75 4.49 4.49 1lm6A1 SER 39 HB2 -0.03 -0.04 0.15 -0.04 3.95 3.99 1lm6A1 SER 39 HB3 -0.05 0.16 0.14 -0.04 3.93 4.14 1lm6A1 ASP 40 H -0.02 0.21 0.17 -0.55 8.40 8.21 1lm6A1 ASP 40 HA -0.01 0.13 0.39 -0.75 4.63 4.39 1lm6A1 ASP 40 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.77 1lm6A1 ASP 40 HB3 0.00 0.06 0.04 -0.04 2.70 2.77 1lm6A1 GLN 41 H -0.01 0.07 -0.16 -0.55 8.47 7.82 1lm6A1 GLN 41 HA 0.00 0.16 0.35 -0.75 4.36 4.12 1lm6A1 GLN 41 HB2 -0.01 -0.06 0.04 -0.04 2.15 2.08 1lm6A1 GLN 41 HB3 -0.01 0.06 -0.09 -0.04 2.02 1.94 1lm6A1 GLN 41 HG2 -0.01 0.11 -0.03 -0.04 2.40 2.44 1lm6A1 GLN 41 HG3 -0.01 -0.05 0.00 -0.04 2.39 2.30 1lm6A1 GLN 41 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1lm6A1 GLN 41 HE22 -0.01 0.05 -0.04 -0.04 7.69 7.65 1lm6A1 GLU 42 H -0.01 0.09 -0.33 -0.55 8.60 7.80 1lm6A1 GLU 42 HA 0.06 0.07 0.30 -0.75 4.29 3.96 1lm6A1 GLU 42 HB2 -0.06 0.06 0.12 -0.04 2.09 2.16 1lm6A1 GLU 42 HB3 0.07 0.05 -0.00 -0.04 1.99 2.06 1lm6A1 GLU 42 HG2 0.01 0.05 -0.01 -0.04 2.34 2.36 1lm6A1 GLU 42 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.19 1lm6A1 ILE 43 H 0.01 0.39 -0.29 -0.55 8.25 7.80 1lm6A1 ILE 43 HA 0.14 0.03 0.47 -0.75 4.18 4.06 1lm6A1 ILE 43 HB 0.02 0.10 0.16 -0.04 1.89 2.13 1lm6A1 ILE 43 HG12 -0.05 -0.03 0.04 -0.04 1.49 1.40 1lm6A1 ILE 43 HG13 -0.06 0.04 -0.04 -0.04 1.21 1.10 1lm6A1 ILE 43 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.81 1lm6A1 ILE 43 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1lm6A1 ILE 44 H 0.03 0.66 -0.01 -0.55 8.25 8.39 1lm6A1 ILE 44 HA 0.04 0.00 0.37 -0.75 4.18 3.84 1lm6A1 ILE 44 HB 0.02 0.03 0.14 -0.04 1.89 2.04 1lm6A1 ILE 44 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 1lm6A1 ILE 44 HG13 0.02 0.03 0.09 -0.04 1.21 1.31 1lm6A1 ILE 44 HG23 0.03 0.06 -0.10 -0.04 0.93 0.88 1lm6A1 ILE 44 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1lm6A1 LEU 45 H 0.04 0.64 -0.22 -0.55 8.37 8.28 1lm6A1 LEU 45 HA 0.01 0.07 0.35 -0.75 4.35 4.03 1lm6A1 LEU 45 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 1lm6A1 LEU 45 HB3 0.04 0.07 0.08 -0.04 1.64 1.79 1lm6A1 LEU 45 HG -0.02 -0.01 -0.32 -0.04 1.64 1.24 1lm6A1 LEU 45 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1lm6A1 LEU 45 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1lm6A1 GLY 46 H 0.11 0.44 -0.27 -0.55 8.43 8.16 1lm6A1 GLY 46 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 1lm6A1 GLY 46 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 1lm6A1 GLU 47 H 0.06 0.47 -0.22 -0.55 8.60 8.37 1lm6A1 GLU 47 HA 0.02 -0.03 0.40 -0.75 4.29 3.92 1lm6A1 GLU 47 HB2 0.04 0.16 0.14 -0.04 2.09 2.38 1lm6A1 GLU 47 HB3 0.02 -0.03 0.00 -0.04 1.99 1.94 1lm6A1 GLU 47 HG2 0.04 -0.06 0.01 -0.04 2.34 2.28 1lm6A1 GLU 47 HG3 0.07 0.15 0.05 -0.04 2.34 2.56 1lm6A1 LYS 48 H 0.03 0.63 -0.14 -0.55 8.42 8.38 1lm6A1 LYS 48 HA 0.04 0.03 0.44 -0.75 4.32 4.07 1lm6A1 LYS 48 HB2 0.03 0.05 0.09 -0.04 1.87 2.00 1lm6A1 LYS 48 HB3 0.07 -0.07 -0.01 -0.04 1.79 1.74 1lm6A1 LYS 48 HG2 0.04 0.13 0.02 -0.04 1.46 1.61 1lm6A1 LYS 48 HG3 0.04 0.07 -0.10 -0.04 1.46 1.43 1lm6A1 LYS 48 HD2 0.10 -0.01 0.04 -0.04 1.69 1.79 1lm6A1 LYS 48 HD3 0.06 -0.14 -0.00 -0.04 1.68 1.56 1lm6A1 LYS 48 HE2 0.05 -0.18 -0.10 -0.04 2.99 2.72 1lm6A1 LYS 48 HE3 0.08 0.22 0.01 -0.04 2.99 3.26 1lm6A1 MET 49 H 0.01 0.62 -0.23 -0.55 8.47 8.32 1lm6A1 MET 49 HA 0.04 0.03 0.38 -0.75 4.52 4.22 1lm6A1 MET 49 HB2 -0.03 0.12 0.10 -0.04 2.15 2.29 1lm6A1 MET 49 HB3 -0.02 -0.07 -0.10 -0.04 2.03 1.80 1lm6A1 MET 49 HG2 -0.06 -0.03 -0.14 -0.04 2.63 2.35 1lm6A1 MET 49 HG3 -0.03 0.13 -0.05 -0.04 2.56 2.57 1lm6A1 MET 49 HE3 -0.08 0.00 -0.31 -0.04 2.10 1.68 1lm6A1 MET 50 H -0.01 0.57 -0.14 -0.55 8.47 8.34 1lm6A1 MET 50 HA -0.04 -0.00 0.34 -0.75 4.52 4.06 1lm6A1 MET 50 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.08 1lm6A1 MET 50 HB3 -0.04 0.12 0.11 -0.04 2.03 2.18 1lm6A1 MET 50 HG2 -0.08 -0.03 -0.08 -0.04 2.63 2.40 1lm6A1 MET 50 HG3 -0.09 0.00 -0.22 -0.04 2.56 2.21 1lm6A1 MET 50 HE3 -0.11 0.01 -0.12 -0.04 2.10 1.83 1lm6A1 GLN 51 H -0.03 0.58 -0.23 -0.55 8.47 8.25 1lm6A1 GLN 51 HA -0.18 -0.02 0.40 -0.75 4.36 3.80 1lm6A1 GLN 51 HB2 -0.07 0.07 0.12 -0.04 2.15 2.23 1lm6A1 GLN 51 HB3 -0.06 0.13 0.14 -0.04 2.02 2.18 1lm6A1 GLN 51 HG2 -0.08 0.03 0.00 -0.04 2.40 2.31 1lm6A1 GLN 51 HG3 -0.60 -0.01 -0.09 -0.04 2.39 1.65 1lm6A1 GLN 51 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.83 1lm6A1 GLN 51 HE22 -0.05 0.03 -0.00 -0.04 7.69 7.63 1lm6A1 PHE 52 H 0.11 0.55 -0.26 -0.55 8.34 8.18 1lm6A1 PHE 52 HA -0.01 0.04 0.43 -0.75 4.62 4.32 1lm6A1 PHE 52 HB2 0.01 -0.02 0.08 -0.04 3.15 3.18 1lm6A1 PHE 52 HB3 -0.03 0.18 0.13 -0.04 3.06 3.30 1lm6A1 PHE 52 HD2 0.02 0.14 -0.21 -0.04 7.28 7.19 1lm6A1 PHE 52 HE2 0.01 -0.04 -0.16 -0.04 7.38 7.16 1lm6A1 PHE 52 HZ 0.02 0.02 -0.07 -0.04 7.32 7.24 1lm6A1 LEU 53 H 0.04 0.43 -0.24 -0.55 8.37 8.06 1lm6A1 LEU 53 HA -0.25 0.04 0.36 -0.75 4.35 3.75 1lm6A1 LEU 53 HB2 -0.07 0.08 0.02 -0.04 1.64 1.62 1lm6A1 LEU 53 HB3 -0.07 0.03 -0.10 -0.04 1.64 1.45 1lm6A1 LEU 53 HG 0.16 0.16 -0.12 -0.04 1.64 1.79 1lm6A1 LEU 53 HD13 -0.02 -0.02 -0.43 -0.04 0.93 0.42 1lm6A1 LEU 53 HD23 0.09 0.01 -0.37 -0.04 0.89 0.58 1lm6A1 LYS 54 H -0.14 0.50 -0.26 -0.55 8.42 7.96 1lm6A1 LYS 54 HA -0.02 0.02 0.39 -0.75 4.32 3.95 1lm6A1 LYS 54 HB2 -0.16 0.12 0.16 -0.04 1.87 1.95 1lm6A1 LYS 54 HB3 -0.01 -0.08 -0.00 -0.04 1.79 1.66 1lm6A1 LYS 54 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 1lm6A1 LYS 54 HG3 -0.12 0.18 0.02 -0.04 1.46 1.49 1lm6A1 LYS 54 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 1lm6A1 LYS 54 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1lm6A1 LYS 54 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.82 1lm6A1 LYS 54 HE3 -0.17 0.01 -0.08 -0.04 2.99 2.72 1lm6A1 HIS 55 H -0.19 0.68 -0.10 -0.55 8.41 8.25 1lm6A1 HIS 55 HA -0.07 -0.08 0.43 -0.75 4.63 4.16 1lm6A1 HIS 55 HB2 -0.17 0.15 0.15 -0.04 3.26 3.35 1lm6A1 HIS 55 HB3 -0.10 -0.05 -0.08 -0.04 3.20 2.93 1lm6A1 HIS 55 HD2 0.03 0.05 -0.06 -0.04 6.97 6.95 1lm6A1 HIS 55 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 1lm6A1 SER 56 H -0.37 0.73 -0.14 -0.55 8.46 8.14 1lm6A1 SER 56 HA -0.17 -0.03 0.26 -0.75 4.49 3.80 1lm6A1 SER 56 HB2 -0.26 0.27 0.08 -0.04 3.95 4.00 1lm6A1 SER 56 HB3 -0.90 0.10 0.10 -0.04 3.93 3.19 1lm6A1 GLN 57 H -0.07 0.33 -0.65 -0.55 8.47 7.54 1lm6A1 GLN 57 HA -0.02 0.09 0.78 -0.75 4.36 4.45 1lm6A1 GLN 57 HB2 0.03 0.09 0.10 -0.04 2.15 2.33 1lm6A1 GLN 57 HB3 0.04 -0.13 0.13 -0.04 2.02 2.02 1lm6A1 GLN 57 HG2 0.01 -0.11 0.03 -0.04 2.40 2.29 1lm6A1 GLN 57 HG3 -0.04 0.13 0.02 -0.04 2.39 2.46 1lm6A1 GLN 57 HE21 0.01 0.16 0.13 -0.04 6.97 7.23 1lm6A1 GLN 57 HE22 -0.00 0.51 0.33 -0.04 7.69 8.49 1lm6A1 ASP 58 H -0.01 0.45 -0.22 -0.55 8.40 8.07 1lm6A1 ASP 58 HA 0.01 0.13 0.77 -0.75 4.63 4.78 1lm6A1 ASP 58 HB2 0.04 0.12 0.12 -0.04 2.71 2.95 1lm6A1 ASP 58 HB3 0.02 0.10 0.28 -0.04 2.70 3.06 1lm6A1 PRO 59 HA -0.01 0.14 0.36 -0.51 4.44 4.41 1lm6A1 PRO 59 HB2 -0.01 -0.05 0.10 -0.04 2.28 2.28 1lm6A1 PRO 59 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1lm6A1 PRO 59 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1lm6A1 PRO 59 HG3 -0.01 0.11 0.09 -0.04 2.03 2.19 1lm6A1 PRO 59 HD2 -0.00 -0.01 0.24 -0.04 3.68 3.86 1lm6A1 PRO 59 HD3 -0.00 0.38 0.37 -0.04 3.65 4.36 1lm6A1 VAL 60 H -0.01 0.13 -0.08 -0.55 8.24 7.73 1lm6A1 VAL 60 HA -0.02 0.09 0.41 -0.75 4.13 3.86 1lm6A1 VAL 60 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 1lm6A1 VAL 60 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.85 1lm6A1 VAL 60 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1lm6A1 MET 61 H -0.03 0.06 -0.18 -0.55 8.47 7.77 1lm6A1 MET 61 HA -0.08 0.03 0.44 -0.75 4.52 4.15 1lm6A1 MET 61 HB2 -0.06 -0.09 0.11 -0.04 2.15 2.08 1lm6A1 MET 61 HB3 -0.04 0.25 0.18 -0.04 2.03 2.38 1lm6A1 MET 61 HG2 -0.48 -0.00 0.03 -0.04 2.63 2.14 1lm6A1 MET 61 HG3 -0.30 0.03 -0.07 -0.04 2.56 2.18 1lm6A1 MET 61 HE3 -0.14 -0.00 0.04 -0.04 2.10 1.96 1lm6A1 ALA 62 H -0.03 0.94 -0.03 -0.55 8.40 8.74 1lm6A1 ALA 62 HA -0.04 -0.04 0.27 -0.75 4.34 3.77 1lm6A1 ALA 62 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.36 1lm6A1 GLU 63 H -0.02 0.47 -0.28 -0.55 8.60 8.23 1lm6A1 GLU 63 HA -0.01 0.06 0.53 -0.75 4.29 4.12 1lm6A1 GLU 63 HB2 -0.01 0.02 0.14 -0.04 2.09 2.19 1lm6A1 GLU 63 HB3 -0.02 0.06 0.18 -0.04 1.99 2.17 1lm6A1 GLU 63 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 1lm6A1 GLU 63 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 1lm6A1 LYS 64 H -0.03 0.46 -0.02 -0.55 8.42 8.28 1lm6A1 LYS 64 HA -0.02 -0.01 0.37 -0.75 4.32 3.90 1lm6A1 LYS 64 HB2 -0.06 0.06 0.16 -0.04 1.87 1.99 1lm6A1 LYS 64 HB3 -0.04 -0.06 0.06 -0.04 1.79 1.71 1lm6A1 LYS 64 HG2 -0.02 -0.08 0.07 -0.04 1.46 1.39 1lm6A1 LYS 64 HG3 -0.03 0.40 0.19 -0.04 1.46 1.99 1lm6A1 LYS 64 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.51 1lm6A1 LYS 64 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1lm6A1 LYS 64 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1lm6A1 LYS 64 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1lm6A1 MET 65 H -0.04 0.55 -0.22 -0.55 8.47 8.22 1lm6A1 MET 65 HA -0.02 0.12 0.70 -0.75 4.52 4.57 1lm6A1 MET 65 HB2 -0.03 0.08 -0.01 -0.04 2.15 2.14 1lm6A1 MET 65 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 1lm6A1 MET 65 HG2 -0.06 -0.03 -0.05 -0.04 2.63 2.45 1lm6A1 MET 65 HG3 -0.10 -0.03 -0.06 -0.04 2.56 2.33 1lm6A1 MET 65 HE3 0.09 -0.01 -0.07 -0.04 2.10 2.07 1lm6A1 GLY 66 H -0.00 0.34 -0.36 -0.55 8.43 7.86 1lm6A1 GLY 66 HA2 0.01 0.04 0.35 -0.51 4.01 3.89 1lm6A1 GLY 66 HA3 0.02 -0.04 0.47 -0.51 4.01 3.95 1lm6A1 LEU 67 H 0.01 0.63 0.15 -0.55 8.37 8.61 1lm6A1 LEU 67 HA 0.09 0.10 0.82 -0.75 4.35 4.60 1lm6A1 LEU 67 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.52 1lm6A1 LEU 67 HB3 -0.06 0.08 -0.03 -0.04 1.64 1.59 1lm6A1 LEU 67 HG 0.02 -0.06 -0.24 -0.04 1.64 1.32 1lm6A1 LEU 67 HD13 -0.14 0.02 -0.22 -0.04 0.93 0.55 1lm6A1 LEU 67 HD23 0.25 0.04 -0.14 -0.04 0.89 0.99 1lm6A1 ARG 68 H 0.10 0.13 0.18 -0.55 8.46 8.31 1lm6A1 ARG 68 HA 0.03 0.06 0.65 -0.75 4.34 4.32 1lm6A1 ARG 68 HB2 0.09 -0.02 0.12 -0.04 1.90 2.06 1lm6A1 ARG 68 HB3 0.05 0.07 0.03 -0.04 1.80 1.91 1lm6A1 ARG 68 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 1lm6A1 ARG 68 HG3 0.06 0.01 0.01 -0.04 1.67 1.71 1lm6A1 ARG 68 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 1lm6A1 ARG 68 HD3 0.07 0.06 0.06 -0.04 3.22 3.36 1lm6A1 GLY 69 H 0.00 0.04 0.15 -0.55 8.43 8.08 1lm6A1 GLY 69 HA2 -0.04 0.24 0.45 -0.51 4.01 4.14 1lm6A1 GLY 69 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.78 1lm6A1 GLY 70 H -0.04 0.33 0.19 -0.55 8.43 8.36 1lm6A1 GLY 70 HA2 0.01 0.09 0.69 -0.51 4.01 4.29 1lm6A1 GLY 70 HA3 0.05 0.07 0.31 -0.51 4.01 3.93 1lm6A1 VAL 71 H -0.01 0.10 0.21 -0.55 8.24 7.98 1lm6A1 VAL 71 HA -0.01 0.40 1.01 -0.75 4.13 4.77 1lm6A1 VAL 71 HB -0.03 -0.10 0.07 -0.04 2.12 2.01 1lm6A1 VAL 71 HG13 0.11 0.03 -0.01 -0.04 0.97 1.06 1lm6A1 VAL 71 HG23 -0.07 -0.01 -0.06 -0.04 0.95 0.76 1lm6A1 GLY 72 H 0.01 0.19 0.20 -0.55 8.43 8.27 1lm6A1 GLY 72 HA2 -0.02 0.29 0.79 -0.51 4.01 4.56 1lm6A1 GLY 72 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.84 1lm6A1 LEU 73 H 0.01 0.56 0.34 -0.55 8.37 8.73 1lm6A1 LEU 73 HA 0.01 0.12 0.70 -0.75 4.35 4.42 1lm6A1 LEU 73 HB2 0.10 0.09 -0.23 -0.04 1.64 1.56 1lm6A1 LEU 73 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.49 1lm6A1 LEU 73 HG -0.10 0.01 -0.29 -0.04 1.64 1.22 1lm6A1 LEU 73 HD13 -0.15 0.00 0.02 -0.04 0.93 0.76 1lm6A1 LEU 73 HD23 -0.18 -0.01 -0.13 -0.04 0.89 0.53 1lm6A1 ALA 74 H -0.11 0.21 0.21 -0.55 8.40 8.15 1lm6A1 ALA 74 HA -0.05 0.22 1.16 -0.75 4.34 4.91 1lm6A1 ALA 74 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1lm6A1 ALA 75 H -0.06 0.67 0.40 -0.55 8.40 8.86 1lm6A1 ALA 75 HA -0.08 -0.01 0.31 -0.75 4.34 3.80 1lm6A1 ALA 75 HB3 -0.05 0.04 0.20 -0.04 1.41 1.56 1lm6A1 PRO 76 HA -0.05 -0.05 0.31 -0.51 4.44 4.15 1lm6A1 PRO 76 HB2 -0.05 0.03 -0.07 -0.04 2.28 2.14 1lm6A1 PRO 76 HB3 -0.02 0.16 -0.02 -0.04 2.02 2.10 1lm6A1 PRO 76 HG2 0.00 0.13 -0.08 -0.04 2.03 2.04 1lm6A1 PRO 76 HG3 -0.02 -0.04 0.06 -0.04 2.03 1.99 1lm6A1 PRO 76 HD2 -0.04 -0.03 -0.10 -0.04 3.68 3.47 1lm6A1 PRO 76 HD3 -0.03 0.21 0.27 -0.04 3.65 4.06 1lm6A1 GLN 77 H -0.16 0.51 -0.29 -0.55 8.47 7.98 1lm6A1 GLN 77 HA -0.13 0.09 0.44 -0.75 4.36 4.00 1lm6A1 GLN 77 HB2 -0.19 0.13 0.13 -0.04 2.15 2.17 1lm6A1 GLN 77 HB3 -0.16 0.02 0.12 -0.04 2.02 1.95 1lm6A1 GLN 77 HG2 -0.33 0.05 0.06 -0.04 2.40 2.14 1lm6A1 GLN 77 HG3 -0.61 -0.04 0.07 -0.04 2.39 1.77 1lm6A1 GLN 77 HE21 0.02 0.07 0.09 -0.04 6.97 7.11 1lm6A1 GLN 77 HE22 -0.08 0.00 0.05 -0.04 7.69 7.62 1lm6A1 LEU 78 H -0.10 0.53 -0.41 -0.55 8.37 7.85 1lm6A1 LEU 78 HA -0.09 0.44 0.87 -0.75 4.35 4.81 1lm6A1 LEU 78 HB2 -0.08 0.02 0.05 -0.04 1.64 1.59 1lm6A1 LEU 78 HB3 -0.09 -0.04 0.11 -0.04 1.64 1.58 1lm6A1 LEU 78 HG -0.15 -0.03 -0.21 -0.04 1.64 1.21 1lm6A1 LEU 78 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.65 1lm6A1 LEU 78 HD23 -0.18 0.04 -0.19 -0.04 0.89 0.51 1lm6A1 ASP 79 H -0.06 0.46 -0.38 -0.55 8.40 7.87 1lm6A1 ASP 79 HA -0.04 0.07 0.29 -0.75 4.63 4.20 1lm6A1 ASP 79 HB2 -0.04 0.05 -0.24 -0.04 2.71 2.44 1lm6A1 ASP 79 HB3 -0.04 0.06 0.25 -0.04 2.70 2.93 1lm6A1 ILE 80 H -0.05 0.47 -0.15 -0.55 8.25 7.96 1lm6A1 ILE 80 HA -0.03 0.07 0.85 -0.75 4.18 4.32 1lm6A1 ILE 80 HB -0.05 0.07 0.03 -0.04 1.89 1.90 1lm6A1 ILE 80 HG12 -0.04 -0.18 -0.12 -0.04 1.49 1.11 1lm6A1 ILE 80 HG13 -0.05 0.24 -0.52 -0.04 1.21 0.84 1lm6A1 ILE 80 HG23 -0.03 -0.04 -0.17 -0.04 0.93 0.66 1lm6A1 ILE 80 HD13 -0.05 0.00 -0.19 -0.04 0.88 0.60 1lm6A1 SER 81 H -0.02 0.17 -0.01 -0.55 8.46 8.05 1lm6A1 SER 81 HA -0.02 0.21 0.46 -0.75 4.49 4.38 1lm6A1 SER 81 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 1lm6A1 SER 81 HB3 -0.01 -0.04 0.21 -0.04 3.93 4.05 1lm6A1 LYS 82 H -0.02 0.57 0.02 -0.55 8.42 8.43 1lm6A1 LYS 82 HA -0.00 0.37 0.86 -0.75 4.32 4.79 1lm6A1 LYS 82 HB2 -0.01 -0.02 -0.07 -0.04 1.87 1.73 1lm6A1 LYS 82 HB3 0.01 -0.01 -0.08 -0.04 1.79 1.67 1lm6A1 LYS 82 HG2 -0.01 0.13 -0.12 -0.04 1.46 1.42 1lm6A1 LYS 82 HG3 -0.02 -0.12 -0.44 -0.04 1.46 0.85 1lm6A1 LYS 82 HD2 -0.01 -0.02 -0.12 -0.04 1.69 1.51 1lm6A1 LYS 82 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.56 1lm6A1 LYS 82 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 1lm6A1 LYS 82 HE3 -0.02 -0.07 -0.07 -0.04 2.99 2.79 1lm6A1 ARG 83 H 0.02 0.45 0.08 -0.55 8.46 8.46 1lm6A1 ARG 83 HA 0.01 0.13 0.54 -0.75 4.34 4.27 1lm6A1 ARG 83 HB2 0.06 -0.17 0.27 -0.04 1.90 2.02 1lm6A1 ARG 83 HB3 0.06 0.02 0.17 -0.04 1.80 2.02 1lm6A1 ARG 83 HG2 0.02 0.08 -0.16 -0.04 1.67 1.58 1lm6A1 ARG 83 HG3 0.02 0.08 -0.80 -0.04 1.67 0.93 1lm6A1 ARG 83 HD2 0.03 0.13 -0.12 -0.04 3.22 3.23 1lm6A1 ARG 83 HD3 0.05 -0.17 -0.00 -0.04 3.22 3.06 1lm6A1 ILE 84 H -0.04 0.52 0.23 -0.55 8.25 8.41 1lm6A1 ILE 84 HA -0.20 0.30 0.99 -0.75 4.18 4.51 1lm6A1 ILE 84 HB -0.10 -0.05 0.06 -0.04 1.89 1.76 1lm6A1 ILE 84 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.40 1lm6A1 ILE 84 HG13 0.01 -0.15 -0.67 -0.04 1.21 0.35 1lm6A1 ILE 84 HG23 -0.41 0.01 -0.15 -0.04 0.93 0.33 1lm6A1 ILE 84 HD13 0.08 0.00 -0.08 -0.04 0.88 0.84 1lm6A1 ILE 85 H -0.20 0.63 0.39 -0.55 8.25 8.52 1lm6A1 ILE 85 HA -0.08 0.21 1.12 -0.75 4.18 4.67 1lm6A1 ILE 85 HB -0.04 0.04 0.06 -0.04 1.89 1.90 1lm6A1 ILE 85 HG12 -0.10 0.05 -0.01 -0.04 1.49 1.39 1lm6A1 ILE 85 HG13 -0.14 -0.06 -0.24 -0.04 1.21 0.72 1lm6A1 ILE 85 HG23 -0.02 -0.03 -0.26 -0.04 0.93 0.58 1lm6A1 ILE 85 HD13 -0.06 -0.00 -0.17 -0.04 0.88 0.60 1lm6A1 ALA 86 H -0.06 0.75 0.41 -0.55 8.40 8.95 1lm6A1 ALA 86 HA -0.12 0.23 1.05 -0.75 4.34 4.74 1lm6A1 ALA 86 HB3 -0.06 0.00 -0.06 -0.04 1.41 1.26 1lm6A1 VAL 87 H -0.12 0.64 0.32 -0.55 8.24 8.53 1lm6A1 VAL 87 HA -0.07 0.28 0.95 -0.75 4.13 4.54 1lm6A1 VAL 87 HB -0.10 0.01 -0.04 -0.04 2.12 1.96 1lm6A1 VAL 87 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.59 1lm6A1 VAL 87 HG23 -0.13 -0.02 -0.09 -0.04 0.95 0.66 1lm6A1 LEU 88 H -0.08 0.82 0.14 -0.55 8.37 8.70 1lm6A1 LEU 88 HA -0.20 0.23 0.93 -0.75 4.35 4.56 1lm6A1 LEU 88 HB2 -0.20 -0.04 -0.24 -0.04 1.64 1.11 1lm6A1 LEU 88 HB3 -0.12 0.03 0.06 -0.04 1.64 1.56 1lm6A1 LEU 88 HG -0.33 0.00 -0.21 -0.04 1.64 1.06 1lm6A1 LEU 88 HD13 -1.19 0.01 0.01 -0.04 0.93 -0.27 1lm6A1 LEU 88 HD23 -0.25 0.02 -0.18 -0.04 0.89 0.44 1lm6A1 VAL 89 H -0.00 0.67 0.24 -0.55 8.24 8.60 1lm6A1 VAL 89 HA 0.10 0.25 0.95 -0.75 4.13 4.68 1lm6A1 VAL 89 HB 0.06 -0.15 0.16 -0.04 2.12 2.16 1lm6A1 VAL 89 HG13 0.25 0.02 -0.11 -0.04 0.97 1.09 1lm6A1 VAL 89 HG23 -0.09 -0.01 -0.11 -0.04 0.95 0.70 1lm6A1 PRO 90 HA 0.21 0.04 0.18 -0.51 4.44 4.36 1lm6A1 PRO 90 HB2 0.02 0.13 0.00 -0.04 2.28 2.39 1lm6A1 PRO 90 HB3 0.14 0.06 0.03 -0.04 2.02 2.21 1lm6A1 PRO 90 HG2 0.07 -0.03 0.07 -0.04 2.03 2.10 1lm6A1 PRO 90 HG3 0.08 0.09 0.07 -0.04 2.03 2.22 1lm6A1 PRO 90 HD2 0.14 0.04 0.27 -0.04 3.68 4.08 1lm6A1 PRO 90 HD3 0.15 0.27 0.10 -0.04 3.65 4.13 1lm6A1 ASN 91 H -0.04 0.22 -1.66 -0.55 8.53 6.50 1lm6A1 ASN 91 HA 0.03 0.09 0.43 -0.75 4.76 4.56 1lm6A1 ASN 91 HB2 -0.02 0.11 0.23 -0.04 2.88 3.16 1lm6A1 ASN 91 HB3 -0.03 0.02 -0.02 -0.04 2.79 2.71 1lm6A1 ASN 91 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 1lm6A1 ASN 91 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 1lm6A1 TYR 103 HA 0.01 -0.18 0.17 -0.75 4.56 3.80 1lm6A1 TYR 103 HB2 0.00 -0.03 -0.10 -0.04 3.06 2.89 1lm6A1 TYR 103 HB3 0.00 0.03 -0.27 -0.04 2.98 2.70 1lm6A1 TYR 103 HD2 0.00 -0.02 -0.27 -0.04 7.15 6.82 1lm6A1 TYR 103 HE2 -0.01 0.03 -0.07 -0.04 6.85 6.77 1lm6A1 ASP 104 H 0.14 0.48 0.10 -0.55 8.40 8.58 1lm6A1 ASP 104 HA 0.06 0.08 0.54 -0.75 4.63 4.55 1lm6A1 ASP 104 HB2 0.07 -0.03 -0.00 -0.04 2.71 2.71 1lm6A1 ASP 104 HB3 0.09 0.00 -0.01 -0.04 2.70 2.73 1lm6A1 LEU 105 H 0.10 0.34 0.05 -0.55 8.37 8.31 1lm6A1 LEU 105 HA 0.02 0.17 0.64 -0.75 4.35 4.43 1lm6A1 LEU 105 HB2 0.00 0.03 -0.17 -0.04 1.64 1.46 1lm6A1 LEU 105 HB3 -0.01 -0.09 -0.00 -0.04 1.64 1.49 1lm6A1 LEU 105 HG -0.07 0.02 -0.40 -0.04 1.64 1.16 1lm6A1 LEU 105 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 1lm6A1 LEU 105 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.64 1lm6A1 GLU 106 H -0.02 0.27 -0.02 -0.55 8.60 8.28 1lm6A1 GLU 106 HA -0.16 0.31 0.94 -0.75 4.29 4.63 1lm6A1 GLU 106 HB2 -0.15 0.03 -0.16 -0.04 2.09 1.77 1lm6A1 GLU 106 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.97 1lm6A1 GLU 106 HG2 -0.11 -0.05 -0.23 -0.04 2.34 1.91 1lm6A1 GLU 106 HG3 -0.27 0.05 0.03 -0.04 2.34 2.11 1lm6A1 ALA 107 H -0.13 0.68 0.28 -0.55 8.40 8.68 1lm6A1 ALA 107 HA -0.08 0.11 0.63 -0.75 4.34 4.24 1lm6A1 ALA 107 HB3 -0.23 0.02 -0.17 -0.04 1.41 0.99 1lm6A1 ILE 108 H -0.05 0.21 0.16 -0.55 8.25 8.02 1lm6A1 ILE 108 HA -0.15 0.24 0.98 -0.75 4.18 4.49 1lm6A1 ILE 108 HB 0.05 -0.10 0.18 -0.04 1.89 1.98 1lm6A1 ILE 108 HG12 -0.06 0.11 -0.00 -0.04 1.49 1.50 1lm6A1 ILE 108 HG13 -0.05 -0.09 -0.18 -0.04 1.21 0.85 1lm6A1 ILE 108 HG23 -0.18 0.01 -0.07 -0.04 0.93 0.64 1lm6A1 ILE 108 HD13 0.03 -0.03 -0.17 -0.04 0.88 0.67 1lm6A1 MET 109 H -0.25 0.75 0.28 -0.55 8.47 8.70 1lm6A1 MET 109 HA -0.03 0.24 1.02 -0.75 4.52 5.00 1lm6A1 MET 109 HB2 -0.21 -0.04 0.01 -0.04 2.15 1.87 1lm6A1 MET 109 HB3 -0.19 0.04 -0.11 -0.04 2.03 1.73 1lm6A1 MET 109 HG2 -1.77 0.03 -0.30 -0.04 2.63 0.56 1lm6A1 MET 109 HG3 -0.50 -0.04 -0.43 -0.04 2.56 1.54 1lm6A1 MET 109 HE3 -0.30 -0.01 -0.19 -0.04 2.10 1.56 1lm6A1 TYR 110 H 0.51 0.64 0.33 -0.55 8.29 9.22 1lm6A1 TYR 110 HA 0.13 0.19 0.98 -0.75 4.56 5.11 1lm6A1 TYR 110 HB2 0.47 0.09 0.05 -0.04 3.06 3.64 1lm6A1 TYR 110 HB3 0.25 -0.03 -0.02 -0.04 2.98 3.14 1lm6A1 TYR 110 HD2 0.12 0.10 -0.09 -0.04 7.15 7.24 1lm6A1 TYR 110 HE2 0.05 -0.03 -0.10 -0.04 6.85 6.72 1lm6A1 ASN 111 H 0.20 0.57 0.35 -0.55 8.53 9.11 1lm6A1 ASN 111 HA 0.15 0.06 0.42 -0.75 4.76 4.63 1lm6A1 ASN 111 HB2 0.40 0.03 0.11 -0.04 2.88 3.39 1lm6A1 ASN 111 HB3 0.21 0.02 0.20 -0.04 2.79 3.19 1lm6A1 ASN 111 HD21 0.05 0.48 0.13 -0.04 7.03 7.65 1lm6A1 ASN 111 HD22 0.11 -0.02 -0.01 -0.04 7.74 7.78 1lm6A1 PRO 112 HA 0.22 0.30 0.67 -0.51 4.44 5.12 1lm6A1 PRO 112 HB2 0.05 -0.01 -0.17 -0.04 2.28 2.11 1lm6A1 PRO 112 HB3 0.04 -0.06 -0.09 -0.04 2.02 1.86 1lm6A1 PRO 112 HG2 0.05 0.05 -0.07 -0.04 2.03 2.02 1lm6A1 PRO 112 HG3 -0.00 -0.00 -0.15 -0.04 2.03 1.83 1lm6A1 PRO 112 HD2 0.08 0.06 -0.03 -0.04 3.68 3.76 1lm6A1 PRO 112 HD3 0.08 0.08 -0.51 -0.04 3.65 3.27 1lm6A1 LYS 113 H 0.12 0.54 0.34 -0.55 8.42 8.86 1lm6A1 LYS 113 HA 0.07 0.10 0.69 -0.75 4.32 4.42 1lm6A1 LYS 113 HB2 0.10 0.12 -0.24 -0.04 1.87 1.81 1lm6A1 LYS 113 HB3 0.10 -0.05 0.03 -0.04 1.79 1.83 1lm6A1 LYS 113 HG2 0.06 0.06 -0.42 -0.04 1.46 1.12 1lm6A1 LYS 113 HG3 0.06 0.00 0.01 -0.04 1.46 1.49 1lm6A1 LYS 113 HD2 0.08 0.01 -0.05 -0.04 1.69 1.68 1lm6A1 LYS 113 HD3 0.07 -0.06 -0.08 -0.04 1.68 1.57 1lm6A1 LYS 113 HE2 0.04 0.02 -0.06 -0.04 2.99 2.96 1lm6A1 LYS 113 HE3 0.05 0.02 -0.02 -0.04 2.99 2.99 1lm6A1 ILE 114 H 0.05 0.19 0.10 -0.55 8.25 8.04 1lm6A1 ILE 114 HA 0.05 0.16 0.83 -0.75 4.18 4.46 1lm6A1 ILE 114 HB 0.05 0.02 0.14 -0.04 1.89 2.05 1lm6A1 ILE 114 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.43 1lm6A1 ILE 114 HG13 0.05 -0.05 -0.07 -0.04 1.21 1.10 1lm6A1 ILE 114 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.78 1lm6A1 ILE 114 HD13 0.09 0.01 -0.05 -0.04 0.88 0.89 1lm6A1 VAL 115 H 0.03 0.57 0.39 -0.55 8.24 8.68 1lm6A1 VAL 115 HA 0.03 0.20 0.87 -0.75 4.13 4.47 1lm6A1 VAL 115 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1lm6A1 VAL 115 HG13 0.03 0.03 -0.12 -0.04 0.97 0.87 1lm6A1 VAL 115 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 1lm6A1 SER 116 H 0.01 0.28 0.26 -0.55 8.46 8.46 1lm6A1 SER 116 HA -0.08 0.16 0.45 -0.75 4.49 4.27 1lm6A1 SER 116 HB2 -0.04 0.12 -0.04 -0.04 3.95 3.95 1lm6A1 SER 116 HB3 -0.03 -0.12 0.02 -0.04 3.93 3.76 1lm6A1 HIS 117 H -0.41 0.29 0.16 -0.55 8.41 7.90 1lm6A1 HIS 117 HA -0.12 0.20 0.75 -0.75 4.63 4.71 1lm6A1 HIS 117 HB2 -0.60 0.05 0.19 -0.04 3.26 2.86 1lm6A1 HIS 117 HB3 -0.45 -0.03 -0.05 -0.04 3.20 2.64 1lm6A1 HIS 117 HD2 -0.21 -0.03 -0.18 -0.04 6.97 6.51 1lm6A1 HIS 117 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 1lm6A1 SER 118 H 0.07 0.42 0.26 -0.55 8.46 8.67 1lm6A1 SER 118 HA -0.02 0.05 0.56 -0.75 4.49 4.33 1lm6A1 SER 118 HB2 0.04 -0.12 0.16 -0.04 3.95 3.98 1lm6A1 SER 118 HB3 0.03 -0.00 0.13 -0.04 3.93 4.05 1lm6A1 VAL 119 H 0.02 0.05 0.22 -0.55 8.24 7.98 1lm6A1 VAL 119 HA 0.10 0.13 0.48 -0.75 4.13 4.09 1lm6A1 VAL 119 HB 0.02 -0.09 0.14 -0.04 2.12 2.16 1lm6A1 VAL 119 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 1lm6A1 VAL 119 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1lm6A1 GLN 120 H 0.05 -0.11 0.03 -0.55 8.47 7.89 1lm6A1 GLN 120 HA 0.04 0.15 0.51 -0.75 4.36 4.31 1lm6A1 GLN 120 HB2 0.03 -0.06 0.15 -0.04 2.15 2.23 1lm6A1 GLN 120 HB3 0.04 -0.14 0.08 -0.04 2.02 1.96 1lm6A1 GLN 120 HG2 0.02 0.18 -0.04 -0.04 2.40 2.52 1lm6A1 GLN 120 HG3 0.02 0.12 0.10 -0.04 2.39 2.59 1lm6A1 GLN 120 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.90 1lm6A1 GLN 120 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1lm6A1 ASP 121 H 0.03 0.67 0.42 -0.55 8.40 8.97 1lm6A1 ASP 121 HA 0.05 0.10 1.02 -0.75 4.63 5.05 1lm6A1 ASP 121 HB2 0.00 -0.04 0.04 -0.04 2.71 2.68 1lm6A1 ASP 121 HB3 -0.02 0.03 0.12 -0.04 2.70 2.79 1lm6A1 ALA 122 H -0.01 0.76 0.21 -0.55 8.40 8.82 1lm6A1 ALA 122 HA -0.03 0.20 0.72 -0.75 4.34 4.48 1lm6A1 ALA 122 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.28 1lm6A1 ALA 123 H -0.06 0.57 0.33 -0.55 8.40 8.70 1lm6A1 ALA 123 HA 0.01 0.23 0.65 -0.75 4.34 4.47 1lm6A1 ALA 123 HB3 -0.06 -0.01 -0.19 -0.04 1.41 1.11 1lm6A1 LEU 124 H 0.07 0.21 0.13 -0.55 8.37 8.23 1lm6A1 LEU 124 HA 0.05 0.03 0.67 -0.75 4.35 4.35 1lm6A1 LEU 124 HB2 0.09 0.08 0.10 -0.04 1.64 1.87 1lm6A1 LEU 124 HB3 0.08 -0.01 0.05 -0.04 1.64 1.72 1lm6A1 LEU 124 HG 0.11 -0.02 0.01 -0.04 1.64 1.70 1lm6A1 LEU 124 HD13 0.19 0.02 0.01 -0.04 0.93 1.11 1lm6A1 LEU 124 HD23 0.16 -0.02 0.02 -0.04 0.89 1.01 1lm6A1 GLY 125 H 0.05 0.81 0.21 -0.55 8.43 8.95 1lm6A1 GLY 125 HA2 0.23 0.04 0.37 -0.51 4.01 4.15 1lm6A1 GLY 125 HA3 0.12 0.04 0.31 -0.51 4.01 3.97 1lm6A1 GLU 126 H 0.09 0.07 -0.12 -0.55 8.60 8.09 1lm6A1 GLU 126 HA 0.14 0.12 0.45 -0.75 4.29 4.24 1lm6A1 GLU 126 HB2 0.05 0.00 0.11 -0.04 2.09 2.21 1lm6A1 GLU 126 HB3 0.04 -0.08 0.08 -0.04 1.99 1.99 1lm6A1 GLU 126 HG2 0.03 0.07 -0.17 -0.04 2.34 2.23 1lm6A1 GLU 126 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.25 1lm6A1 GLY 127 H 0.18 0.32 -0.80 -0.55 8.43 7.59 1lm6A1 GLY 127 HA2 0.12 0.10 0.38 -0.51 4.01 4.10 1lm6A1 GLY 127 HA3 0.09 0.09 0.57 -0.51 4.01 4.25 1lm6A1 GLU 128 H 0.04 0.28 0.19 -0.55 8.60 8.56 1lm6A1 GLU 128 HA -0.14 0.16 0.86 -0.75 4.29 4.41 1lm6A1 GLU 128 HB2 -0.18 -0.02 0.03 -0.04 2.09 1.87 1lm6A1 GLU 128 HB3 -0.41 0.10 0.01 -0.04 1.99 1.65 1lm6A1 GLU 128 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 1lm6A1 GLU 128 HG3 0.03 -0.11 -0.27 -0.04 2.34 1.95 1lm6A1 GLY 129 H -0.29 0.17 0.08 -0.55 8.43 7.85 1lm6A1 GLY 129 HA2 -0.32 0.23 0.78 -0.51 4.01 4.20 1lm6A1 GLY 129 HA3 -0.13 0.10 0.24 -0.51 4.01 3.70 1lm6A1 LEU 131 HA 0.08 0.01 0.25 -0.75 4.35 3.93 1lm6A1 LEU 131 HB2 0.08 -0.03 0.12 -0.04 1.64 1.77 1lm6A1 LEU 131 HB3 0.05 0.05 -0.03 -0.04 1.64 1.67 1lm6A1 LEU 131 HG 0.12 -0.02 0.07 -0.04 1.64 1.76 1lm6A1 LEU 131 HD13 0.09 0.01 -0.09 -0.04 0.93 0.90 1lm6A1 LEU 131 HD23 0.30 0.03 -0.02 -0.04 0.89 1.15 1lm6A1 SER 132 H 0.12 0.17 0.12 -0.55 8.46 8.33 1lm6A1 SER 132 HA 0.05 0.30 0.71 -0.75 4.49 4.80 1lm6A1 SER 132 HB2 0.12 -0.09 0.06 -0.04 3.95 4.00 1lm6A1 SER 132 HB3 0.07 -0.13 0.19 -0.04 3.93 4.02 1lm6A1 VAL 133 H 0.15 0.21 -0.22 -0.55 8.24 7.83 1lm6A1 VAL 133 HA 0.14 0.08 0.91 -0.75 4.13 4.51 1lm6A1 VAL 133 HB 0.34 -0.01 0.12 -0.04 2.12 2.53 1lm6A1 VAL 133 HG13 0.24 0.02 -0.23 -0.04 0.97 0.96 1lm6A1 VAL 133 HG23 0.36 -0.03 -0.17 -0.04 0.95 1.08 1lm6A1 ASP 134 H 0.08 0.18 -0.00 -0.55 8.40 8.11 1lm6A1 ASP 134 HA 0.07 0.15 0.76 -0.75 4.63 4.85 1lm6A1 ASP 134 HB2 0.04 -0.03 0.22 -0.04 2.71 2.90 1lm6A1 ASP 134 HB3 0.04 0.01 0.09 -0.04 2.70 2.80 1lm6A1 ARG 135 H 0.08 0.49 0.07 -0.55 8.46 8.56 1lm6A1 ARG 135 HA 0.05 0.01 0.28 -0.75 4.34 3.93 1lm6A1 ARG 135 HB2 0.03 -0.05 0.17 -0.04 1.90 2.01 1lm6A1 ARG 135 HB3 0.03 0.31 0.47 -0.04 1.80 2.57 1lm6A1 ARG 135 HG2 0.07 -0.19 -0.76 -0.04 1.67 0.74 1lm6A1 ARG 135 HG3 0.07 0.02 -0.55 -0.04 1.67 1.17 1lm6A1 ARG 135 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 1lm6A1 ARG 135 HD3 -0.01 -0.03 -0.12 -0.04 3.22 3.01 1lm6A1 ASN 136 H 0.06 0.20 0.15 -0.55 8.53 8.39 1lm6A1 ASN 136 HA 0.15 0.23 0.98 -0.75 4.76 5.37 1lm6A1 ASN 136 HB2 0.06 -0.03 0.05 -0.04 2.88 2.92 1lm6A1 ASN 136 HB3 0.09 0.03 -0.07 -0.04 2.79 2.81 1lm6A1 ASN 136 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 1lm6A1 ASN 136 HD22 0.05 -0.01 -0.05 -0.04 7.74 7.69 1lm6A1 VAL 137 H 0.26 0.33 0.01 -0.55 8.24 8.29 1lm6A1 VAL 137 HA 0.04 0.16 0.75 -0.75 4.13 4.33 1lm6A1 VAL 137 HB 0.21 -0.01 0.16 -0.04 2.12 2.44 1lm6A1 VAL 137 HG13 -0.05 0.03 -0.03 -0.04 0.97 0.88 1lm6A1 VAL 137 HG23 -0.06 -0.02 -0.20 -0.04 0.95 0.63 1lm6A1 PRO 138 HA 0.11 0.12 0.62 -0.51 4.44 4.78 1lm6A1 PRO 138 HB2 0.36 0.01 0.01 -0.04 2.28 2.62 1lm6A1 PRO 138 HB3 0.16 0.01 0.04 -0.04 2.02 2.19 1lm6A1 PRO 138 HG2 0.12 0.04 -0.01 -0.04 2.03 2.14 1lm6A1 PRO 138 HG3 0.11 0.02 0.01 -0.04 2.03 2.12 1lm6A1 PRO 138 HD2 0.05 0.12 0.12 -0.04 3.68 3.93 1lm6A1 PRO 138 HD3 0.08 0.09 -0.15 -0.04 3.65 3.63 1lm6A1 GLY 139 H -0.20 0.13 0.11 -0.55 8.43 7.92 1lm6A1 GLY 139 HA2 -1.70 -0.01 0.19 -0.51 4.01 1.98 1lm6A1 GLY 139 HA3 -0.42 0.23 0.89 -0.51 4.01 4.20 1lm6A1 TYR 140 H -0.52 0.75 0.34 -0.55 8.29 8.31 1lm6A1 TYR 140 HA -0.08 0.08 0.70 -0.75 4.56 4.51 1lm6A1 TYR 140 HB2 -0.11 0.06 0.18 -0.04 3.06 3.15 1lm6A1 TYR 140 HB3 -0.04 -0.05 -0.11 -0.04 2.98 2.74 1lm6A1 TYR 140 HD2 0.00 0.14 -0.12 -0.04 7.15 7.13 1lm6A1 TYR 140 HE2 0.17 0.17 0.03 -0.04 6.85 7.18 1lm6A1 VAL 141 H 0.13 0.10 0.11 -0.55 8.24 8.04 1lm6A1 VAL 141 HA 0.07 0.17 0.38 -0.75 4.13 4.00 1lm6A1 VAL 141 HB 0.10 -0.11 0.12 -0.04 2.12 2.19 1lm6A1 VAL 141 HG13 0.11 0.06 -0.12 -0.04 0.97 0.98 1lm6A1 VAL 141 HG23 0.23 0.01 -0.08 -0.04 0.95 1.06 1lm6A1 VAL 142 H 0.01 0.63 0.15 -0.55 8.24 8.49 1lm6A1 VAL 142 HA -0.01 0.05 0.49 -0.75 4.13 3.90 1lm6A1 VAL 142 HB -0.03 0.06 0.16 -0.04 2.12 2.26 1lm6A1 VAL 142 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 1lm6A1 VAL 142 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1lm6A1 ARG 143 H -0.04 0.61 0.39 -0.55 8.46 8.86 1lm6A1 ARG 143 HA -0.23 0.16 0.82 -0.75 4.34 4.34 1lm6A1 ARG 143 HB2 -0.03 0.05 -0.05 -0.04 1.90 1.83 1lm6A1 ARG 143 HB3 -0.07 -0.08 0.04 -0.04 1.80 1.66 1lm6A1 ARG 143 HG2 -0.07 0.07 -0.30 -0.04 1.67 1.34 1lm6A1 ARG 143 HG3 -0.01 0.11 -0.51 -0.04 1.67 1.22 1lm6A1 ARG 143 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.03 1lm6A1 ARG 143 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.05 1lm6A1 HIS 144 H -0.27 0.11 0.08 -0.55 8.41 7.79 1lm6A1 HIS 144 HA 0.00 0.21 0.64 -0.75 4.63 4.73 1lm6A1 HIS 144 HB2 0.01 -0.05 -0.08 -0.04 3.26 3.10 1lm6A1 HIS 144 HB3 0.06 0.01 0.09 -0.04 3.20 3.32 1lm6A1 HIS 144 HD2 -0.08 -0.03 -0.02 -0.04 6.97 6.80 1lm6A1 HIS 144 HE1 -0.55 0.01 -0.06 -0.04 7.75 7.11 1lm6A1 ALA 145 H 0.11 0.67 0.20 -0.55 8.40 8.84 1lm6A1 ALA 145 HA 0.04 0.02 0.22 -0.75 4.34 3.88 1lm6A1 ALA 145 HB3 0.04 -0.01 -0.17 -0.04 1.41 1.24 1lm6A1 ARG 146 H 0.09 0.11 0.03 -0.55 8.46 8.14 1lm6A1 ARG 146 HA 0.05 0.31 1.01 -0.75 4.34 4.96 1lm6A1 ARG 146 HB2 0.03 -0.11 0.06 -0.04 1.90 1.83 1lm6A1 ARG 146 HB3 0.03 0.08 0.01 -0.04 1.80 1.87 1lm6A1 ARG 146 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 1lm6A1 ARG 146 HG3 0.03 -0.12 -0.36 -0.04 1.67 1.19 1lm6A1 ARG 146 HD2 0.02 0.04 -0.07 -0.04 3.22 3.17 1lm6A1 ARG 146 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 1lm6A1 VAL 147 H 0.04 0.48 0.31 -0.55 8.24 8.52 1lm6A1 VAL 147 HA 0.03 0.26 1.02 -0.75 4.13 4.68 1lm6A1 VAL 147 HB 0.04 0.06 -0.03 -0.04 2.12 2.15 1lm6A1 VAL 147 HG13 0.09 0.00 -0.20 -0.04 0.97 0.82 1lm6A1 VAL 147 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.79 1lm6A1 THR 148 H 0.02 0.67 0.37 -0.55 8.28 8.79 1lm6A1 THR 148 HA 0.02 0.28 1.05 -0.75 4.39 4.99 1lm6A1 THR 148 HB -0.00 -0.11 0.16 -0.04 4.32 4.33 1lm6A1 THR 148 HG23 0.00 0.01 -0.15 -0.04 1.22 1.05 1lm6A1 VAL 149 H 0.05 0.73 0.31 -0.55 8.24 8.78 1lm6A1 VAL 149 HA 0.06 0.28 1.13 -0.75 4.13 4.84 1lm6A1 VAL 149 HB 0.10 -0.06 0.01 -0.04 2.12 2.13 1lm6A1 VAL 149 HG13 0.13 -0.01 -0.31 -0.04 0.97 0.74 1lm6A1 VAL 149 HG23 0.04 -0.02 -0.32 -0.04 0.95 0.62 1lm6A1 ASP 150 H 0.07 0.67 0.39 -0.55 8.40 8.98 1lm6A1 ASP 150 HA -0.05 0.29 1.10 -0.75 4.63 5.22 1lm6A1 ASP 150 HB2 0.03 0.03 0.20 -0.04 2.71 2.93 1lm6A1 ASP 150 HB3 -0.06 0.04 0.03 -0.04 2.70 2.66 1lm6A1 TYR 151 H -0.28 0.58 0.39 -0.55 8.29 8.43 1lm6A1 TYR 151 HA 0.11 0.30 0.33 -0.75 4.56 4.55 1lm6A1 TYR 151 HB2 0.13 0.01 0.03 -0.04 3.06 3.19 1lm6A1 TYR 151 HB3 0.05 -0.02 -0.15 -0.04 2.98 2.82 1lm6A1 TYR 151 HD2 0.08 0.09 -0.37 -0.04 7.15 6.91 1lm6A1 TYR 151 HE2 -0.08 -0.02 -0.17 -0.04 6.85 6.55 1lm6A1 PHE 152 H 0.62 0.74 0.26 -0.55 8.34 9.41 1lm6A1 PHE 152 HA 0.03 0.33 1.03 -0.75 4.62 5.25 1lm6A1 PHE 152 HB2 0.37 -0.01 0.03 -0.04 3.15 3.50 1lm6A1 PHE 152 HB3 -0.18 -0.05 -0.06 -0.04 3.06 2.73 1lm6A1 PHE 152 HD2 -0.15 0.15 -0.23 -0.04 7.28 7.00 1lm6A1 PHE 152 HE2 -0.08 0.03 -0.07 -0.04 7.38 7.21 1lm6A1 PHE 152 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.14 1lm6A1 ASP 153 H 0.26 0.42 0.21 -0.55 8.40 8.74 1lm6A1 ASP 153 HA 0.50 0.34 0.98 -0.75 4.63 5.70 1lm6A1 ASP 153 HB2 0.23 -0.08 0.24 -0.04 2.71 3.06 1lm6A1 ASP 153 HB3 0.24 0.11 0.09 -0.04 2.70 3.10 1lm6A1 LYS 154 H 0.24 0.20 0.17 -0.55 8.42 8.48 1lm6A1 LYS 154 HA -0.20 0.11 0.31 -0.75 4.32 3.79 1lm6A1 LYS 154 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 1lm6A1 LYS 154 HB3 0.17 0.05 0.15 -0.04 1.79 2.11 1lm6A1 LYS 154 HG2 0.11 -0.04 0.07 -0.04 1.46 1.56 1lm6A1 LYS 154 HG3 0.07 0.05 -0.28 -0.04 1.46 1.26 1lm6A1 LYS 154 HD2 0.08 0.03 0.00 -0.04 1.69 1.76 1lm6A1 LYS 154 HD3 0.06 0.02 -0.02 -0.04 1.68 1.70 1lm6A1 LYS 154 HE2 0.04 -0.00 -0.11 -0.04 2.99 2.88 1lm6A1 LYS 154 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 1lm6A1 ASP 155 H 0.11 0.03 -0.33 -0.55 8.40 7.67 1lm6A1 ASP 155 HA 0.06 0.21 0.75 -0.75 4.63 4.90 1lm6A1 ASP 155 HB2 0.05 -0.05 0.02 -0.04 2.71 2.69 1lm6A1 ASP 155 HB3 0.04 0.06 0.14 -0.04 2.70 2.90 1lm6A1 GLY 156 H 0.15 0.54 -0.33 -0.55 8.43 8.24 1lm6A1 GLY 156 HA2 -0.68 0.06 0.25 -0.51 4.01 3.12 1lm6A1 GLY 156 HA3 -0.22 0.09 0.45 -0.51 4.01 3.82 1lm6A1 GLU 157 H 0.04 -0.11 -0.33 -0.55 8.60 7.65 1lm6A1 GLU 157 HA -0.09 0.17 0.64 -0.75 4.29 4.25 1lm6A1 GLU 157 HB2 -0.05 -0.10 -0.02 -0.04 2.09 1.88 1lm6A1 GLU 157 HB3 -0.22 0.10 -0.00 -0.04 1.99 1.83 1lm6A1 GLU 157 HG2 -0.04 0.08 -0.04 -0.04 2.34 2.29 1lm6A1 GLU 157 HG3 0.01 -0.09 -0.12 -0.04 2.34 2.10 1lm6A1 LYS 158 H -0.28 0.12 0.19 -0.55 8.42 7.90 1lm6A1 LYS 158 HA -0.83 0.25 0.72 -0.75 4.32 3.71 1lm6A1 LYS 158 HB2 -0.56 0.01 0.06 -0.04 1.87 1.34 1lm6A1 LYS 158 HB3 -0.34 -0.05 0.11 -0.04 1.79 1.46 1lm6A1 LYS 158 HG2 -0.42 0.01 -0.21 -0.04 1.46 0.80 1lm6A1 LYS 158 HG3 -0.91 0.06 0.00 -0.04 1.46 0.57 1lm6A1 LYS 158 HD2 -0.21 0.00 -0.03 -0.04 1.69 1.40 1lm6A1 LYS 158 HD3 -0.20 -0.04 -0.06 -0.04 1.68 1.35 1lm6A1 LYS 158 HE2 -0.16 -0.02 -0.07 -0.04 2.99 2.70 1lm6A1 LYS 158 HE3 -0.21 0.03 -0.05 -0.04 2.99 2.72 1lm6A1 HIS 159 H -0.57 0.75 0.47 -0.55 8.41 8.51 1lm6A1 HIS 159 HA -0.28 0.14 0.88 -0.75 4.63 4.61 1lm6A1 HIS 159 HB2 -1.50 0.01 0.05 -0.04 3.26 1.79 1lm6A1 HIS 159 HB3 -0.44 -0.01 -0.05 -0.04 3.20 2.66 1lm6A1 HIS 159 HD2 -0.36 0.06 -0.14 -0.04 6.97 6.48 1lm6A1 HIS 159 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 1lm6A1 ARG 160 H -0.09 0.25 0.11 -0.55 8.46 8.19 1lm6A1 ARG 160 HA -0.05 0.32 1.00 -0.75 4.34 4.86 1lm6A1 ARG 160 HB2 -0.10 0.01 -0.08 -0.04 1.90 1.70 1lm6A1 ARG 160 HB3 -0.07 -0.03 0.12 -0.04 1.80 1.79 1lm6A1 ARG 160 HG2 -0.02 -0.03 -0.22 -0.04 1.67 1.36 1lm6A1 ARG 160 HG3 -0.02 0.03 -0.13 -0.04 1.67 1.51 1lm6A1 ARG 160 HD2 -0.04 -0.02 -0.05 -0.04 3.22 3.07 1lm6A1 ARG 160 HD3 -0.03 -0.02 -0.09 -0.04 3.22 3.05 1lm6A1 ILE 161 H 0.06 0.74 0.30 -0.55 8.25 8.81 1lm6A1 ILE 161 HA 0.04 0.22 1.07 -0.75 4.18 4.75 1lm6A1 ILE 161 HB 0.07 0.04 0.02 -0.04 1.89 1.99 1lm6A1 ILE 161 HG12 0.21 0.14 0.01 -0.04 1.49 1.81 1lm6A1 ILE 161 HG13 0.09 -0.08 -0.19 -0.04 1.21 0.99 1lm6A1 ILE 161 HG23 0.13 -0.00 -0.19 -0.04 0.93 0.83 1lm6A1 ILE 161 HD13 0.13 0.00 -0.16 -0.04 0.88 0.81 1lm6A1 LYS 162 H 0.03 0.22 0.20 -0.55 8.42 8.32 1lm6A1 LYS 162 HA 0.02 0.28 1.17 -0.75 4.32 5.04 1lm6A1 LYS 162 HB2 0.02 -0.02 0.12 -0.04 1.87 1.94 1lm6A1 LYS 162 HB3 0.02 0.01 -0.03 -0.04 1.79 1.74 1lm6A1 LYS 162 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 1lm6A1 LYS 162 HG3 0.01 -0.03 -0.29 -0.04 1.46 1.11 1lm6A1 LYS 162 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 1lm6A1 LYS 162 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1lm6A1 LYS 162 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1lm6A1 LYS 162 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.86 1lm6A1 LEU 163 H 0.03 0.69 0.36 -0.55 8.37 8.90 1lm6A1 LEU 163 HA 0.02 0.18 0.95 -0.75 4.35 4.75 1lm6A1 LEU 163 HB2 0.02 0.01 -0.02 -0.04 1.64 1.62 1lm6A1 LEU 163 HB3 0.01 -0.06 -0.20 -0.04 1.64 1.35 1lm6A1 LEU 163 HG 0.03 -0.06 -0.47 -0.04 1.64 1.10 1lm6A1 LEU 163 HD13 -0.00 0.03 -0.21 -0.04 0.93 0.70 1lm6A1 LEU 163 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1lm6A1 LYS 164 H 0.02 0.25 0.22 -0.55 8.42 8.37 1lm6A1 LYS 164 HA 0.03 0.36 0.79 -0.75 4.32 4.75 1lm6A1 LYS 164 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 1lm6A1 LYS 164 HB3 0.02 0.07 -0.18 -0.04 1.79 1.66 1lm6A1 LYS 164 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.35 1lm6A1 LYS 164 HG3 0.03 -0.03 -0.24 -0.04 1.46 1.17 1lm6A1 LYS 164 HD2 0.02 0.00 -0.06 -0.04 1.69 1.62 1lm6A1 LYS 164 HD3 0.02 0.03 -0.10 -0.04 1.68 1.59 1lm6A1 LYS 164 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1lm6A1 LYS 164 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1lm6A1 GLY 165 H 0.04 0.21 0.13 -0.55 8.43 8.26 1lm6A1 GLY 165 HA2 0.05 0.09 0.33 -0.51 4.01 3.98 1lm6A1 GLY 165 HA3 0.06 0.00 0.40 -0.51 4.01 3.97 1lm6A1 TYR 166 H 0.18 0.16 0.21 -0.55 8.29 8.28 1lm6A1 TYR 166 HA -0.00 0.08 0.39 -0.75 4.56 4.27 1lm6A1 TYR 166 HB2 -0.00 0.01 0.16 -0.04 3.06 3.19 1lm6A1 TYR 166 HB3 0.00 0.01 0.17 -0.04 2.98 3.12 1lm6A1 TYR 166 HD2 -0.01 -0.02 0.01 -0.04 7.15 7.10 1lm6A1 TYR 166 HE2 -0.03 0.06 -0.00 -0.04 6.85 6.84 1lm6A1 ASN 167 H 0.06 0.16 -0.03 -0.55 8.53 8.17 1lm6A1 ASN 167 HA -0.19 0.05 0.29 -0.75 4.76 4.16 1lm6A1 ASN 167 HB2 0.01 0.05 0.11 -0.04 2.88 3.01 1lm6A1 ASN 167 HB3 -0.03 0.01 -0.07 -0.04 2.79 2.67 1lm6A1 ASN 167 HD21 0.04 0.05 -0.11 -0.04 7.03 6.97 1lm6A1 ASN 167 HD22 0.03 0.02 -0.00 -0.04 7.74 7.74 1lm6A1 SER 168 H -0.00 0.37 -0.53 -0.55 8.46 7.75 1lm6A1 SER 168 HA -0.00 -0.02 0.25 -0.75 4.49 3.97 1lm6A1 SER 168 HB2 0.03 -0.13 -0.50 -0.04 3.95 3.30 1lm6A1 SER 168 HB3 0.02 0.20 -0.23 -0.04 3.93 3.88 1lm6A1 ILE 169 H -0.03 0.36 -0.30 -0.55 8.25 7.73 1lm6A1 ILE 169 HA -0.01 0.07 0.29 -0.75 4.18 3.78 1lm6A1 ILE 169 HB -0.07 0.10 0.13 -0.04 1.89 2.01 1lm6A1 ILE 169 HG12 0.04 0.25 -0.04 -0.04 1.49 1.70 1lm6A1 ILE 169 HG13 0.08 -0.12 -0.13 -0.04 1.21 1.00 1lm6A1 ILE 169 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1lm6A1 ILE 169 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.65 1lm6A1 VAL 170 H -0.27 0.54 -0.14 -0.55 8.24 7.82 1lm6A1 VAL 170 HA -0.19 0.03 0.25 -0.75 4.13 3.47 1lm6A1 VAL 170 HB -0.28 0.06 0.07 -0.04 2.12 1.93 1lm6A1 VAL 170 HG13 -0.15 -0.01 -0.21 -0.04 0.97 0.55 1lm6A1 VAL 170 HG23 -0.77 0.03 -0.03 -0.04 0.95 0.14 1lm6A1 VAL 171 H -0.08 0.57 -0.22 -0.55 8.24 7.96 1lm6A1 VAL 171 HA -0.04 0.01 0.35 -0.75 4.13 3.70 1lm6A1 VAL 171 HB -0.02 0.09 0.03 -0.04 2.12 2.18 1lm6A1 VAL 171 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.69 1lm6A1 VAL 171 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.76 1lm6A1 GLN 172 H -0.00 0.59 -0.24 -0.55 8.47 8.27 1lm6A1 GLN 172 HA 0.01 -0.03 0.22 -0.75 4.36 3.81 1lm6A1 GLN 172 HB2 0.01 0.15 0.07 -0.04 2.15 2.34 1lm6A1 GLN 172 HB3 -0.01 -0.04 -0.06 -0.04 2.02 1.87 1lm6A1 GLN 172 HG2 0.08 -0.08 -0.05 -0.04 2.40 2.31 1lm6A1 GLN 172 HG3 0.04 0.12 -0.01 -0.04 2.39 2.49 1lm6A1 GLN 172 HE21 0.07 0.62 -0.16 -0.04 6.97 7.47 1lm6A1 GLN 172 HE22 0.05 -0.00 -0.43 -0.04 7.69 7.27 1lm6A1 HIS 173 H 0.07 0.54 -0.36 -0.55 8.41 8.11 1lm6A1 HIS 173 HA -0.10 0.01 0.37 -0.75 4.63 4.16 1lm6A1 HIS 173 HB2 -0.07 0.03 0.05 -0.04 3.26 3.23 1lm6A1 HIS 173 HB3 -0.07 0.17 0.16 -0.04 3.20 3.42 1lm6A1 HIS 173 HD2 0.05 -0.03 -0.29 -0.04 6.97 6.66 1lm6A1 HIS 173 HE1 -0.14 0.01 -0.00 -0.04 7.75 7.58 1lm6A1 GLU 174 H 0.10 0.52 -0.12 -0.55 8.60 8.54 1lm6A1 GLU 174 HA 0.20 0.03 0.48 -0.75 4.29 4.24 1lm6A1 GLU 174 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 1lm6A1 GLU 174 HB3 0.05 -0.07 -0.06 -0.04 1.99 1.87 1lm6A1 GLU 174 HG2 0.08 0.23 0.04 -0.04 2.34 2.64 1lm6A1 GLU 174 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 1lm6A1 ILE 175 H -0.00 0.66 -0.13 -0.55 8.25 8.22 1lm6A1 ILE 175 HA 0.01 -0.01 0.34 -0.75 4.18 3.77 1lm6A1 ILE 175 HB 0.00 0.07 0.02 -0.04 1.89 1.94 1lm6A1 ILE 175 HG12 0.01 -0.00 -0.14 -0.04 1.49 1.31 1lm6A1 ILE 175 HG13 -0.00 0.10 -0.07 -0.04 1.21 1.20 1lm6A1 ILE 175 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1lm6A1 ILE 175 HD13 0.03 -0.04 -0.27 -0.04 0.88 0.56 1lm6A1 ASP 176 H -0.09 0.50 -0.44 -0.55 8.40 7.81 1lm6A1 ASP 176 HA -0.09 -0.02 0.26 -0.75 4.63 4.03 1lm6A1 ASP 176 HB2 -0.28 0.21 0.16 -0.04 2.71 2.75 1lm6A1 ASP 176 HB3 -0.28 0.12 -0.12 -0.04 2.70 2.38 1lm6A1 HIS 177 H -0.13 0.34 -0.26 -0.55 8.41 7.82 1lm6A1 HIS 177 HA -0.08 0.13 0.39 -0.75 4.63 4.31 1lm6A1 HIS 177 HB2 -0.05 0.16 0.19 -0.04 3.26 3.53 1lm6A1 HIS 177 HB3 -0.04 -0.10 0.02 -0.04 3.20 3.03 1lm6A1 HIS 177 HD2 -0.00 -0.07 -0.00 -0.04 6.97 6.86 1lm6A1 HIS 177 HE1 -0.01 -0.07 -0.01 -0.04 7.75 7.61 1lm6A1 ILE 178 H 0.04 0.39 -0.22 -0.55 8.25 7.91 1lm6A1 ILE 178 HA 0.02 0.09 0.58 -0.75 4.18 4.12 1lm6A1 ILE 178 HB 0.02 -0.08 0.12 -0.04 1.89 1.91 1lm6A1 ILE 178 HG12 0.02 0.09 0.14 -0.04 1.49 1.70 1lm6A1 ILE 178 HG13 0.02 0.09 -0.15 -0.04 1.21 1.13 1lm6A1 ILE 178 HG23 0.01 -0.01 0.05 -0.04 0.93 0.94 1lm6A1 ILE 178 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.80 1lm6A1 ASN 179 H -0.01 0.44 -0.56 -0.55 8.53 7.85 1lm6A1 ASN 179 HA -0.00 0.07 0.87 -0.75 4.76 4.95 1lm6A1 ASN 179 HB2 -0.03 0.08 0.06 -0.04 2.88 2.95 1lm6A1 ASN 179 HB3 -0.02 -0.06 0.10 -0.04 2.79 2.77 1lm6A1 ASN 179 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.87 1lm6A1 ASN 179 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.56 1lm6A1 GLY 180 H 0.00 0.33 -0.25 -0.55 8.43 7.96 1lm6A1 GLY 180 HA2 0.00 0.26 0.18 -0.51 4.01 3.94 1lm6A1 GLY 180 HA3 -0.01 -0.01 0.07 -0.51 4.01 3.55 1lm6A1 ILE 181 H -0.08 0.52 -0.07 -0.55 8.25 8.08 1lm6A1 ILE 181 HA -0.12 0.11 0.85 -0.75 4.18 4.27 1lm6A1 ILE 181 HB -0.13 -0.04 -0.02 -0.04 1.89 1.66 1lm6A1 ILE 181 HG12 -0.07 -0.01 -0.13 -0.04 1.49 1.24 1lm6A1 ILE 181 HG13 -0.06 0.12 -0.59 -0.04 1.21 0.64 1lm6A1 ILE 181 HG23 -0.15 -0.02 -0.21 -0.04 0.93 0.50 1lm6A1 ILE 181 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.67 1lm6A1 MET 182 H -0.28 0.15 0.11 -0.55 8.47 7.90 1lm6A1 MET 182 HA -0.37 0.22 0.79 -0.75 4.52 4.40 1lm6A1 MET 182 HB2 -1.03 -0.04 0.01 -0.04 2.15 1.04 1lm6A1 MET 182 HB3 -0.90 -0.07 0.01 -0.04 2.03 1.02 1lm6A1 MET 182 HG2 -0.16 0.10 -0.26 -0.04 2.63 2.27 1lm6A1 MET 182 HG3 -0.10 -0.03 -0.10 -0.04 2.56 2.29 1lm6A1 MET 182 HE3 0.14 -0.03 -0.08 -0.04 2.10 2.08 1lm6A1 PHE 183 H -0.07 0.20 0.08 -0.55 8.34 8.00 1lm6A1 PHE 183 HA -0.21 0.12 0.18 -0.75 4.62 3.95 1lm6A1 PHE 183 HB2 0.02 0.01 0.00 -0.04 3.15 3.15 1lm6A1 PHE 183 HB3 -0.05 0.05 0.08 -0.04 3.06 3.10 1lm6A1 PHE 183 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.11 1lm6A1 PHE 183 HE2 0.14 0.09 0.02 -0.04 7.38 7.59 1lm6A1 PHE 183 HZ 0.15 -0.04 0.05 -0.04 7.32 7.44 1lm6A1 TYR 184 H -1.51 0.07 -0.23 -0.55 8.29 6.07 1lm6A1 TYR 184 HA -0.30 0.12 0.36 -0.75 4.56 3.98 1lm6A1 TYR 184 HB2 -0.29 0.05 0.03 -0.04 3.06 2.81 1lm6A1 TYR 184 HB3 -0.75 0.04 0.04 -0.04 2.98 2.27 1lm6A1 TYR 184 HD2 -0.55 0.05 -0.19 -0.04 7.15 6.42 1lm6A1 TYR 184 HE2 -0.11 0.02 -0.07 -0.04 6.85 6.65 1lm6A1 ASP 185 H -0.44 0.38 -0.42 -0.55 8.40 7.37 1lm6A1 ASP 185 HA 0.01 0.02 0.37 -0.75 4.63 4.28 1lm6A1 ASP 185 HB2 -0.15 0.12 -0.02 -0.04 2.71 2.61 1lm6A1 ASP 185 HB3 -0.07 -0.02 0.07 -0.04 2.70 2.63 1lm6A1 ARG 186 H -0.07 0.43 -0.42 -0.55 8.46 7.84 1lm6A1 ARG 186 HA -0.04 0.18 0.90 -0.75 4.34 4.63 1lm6A1 ARG 186 HB2 -0.02 0.02 0.01 -0.04 1.90 1.87 1lm6A1 ARG 186 HB3 -0.04 0.07 0.19 -0.04 1.80 1.98 1lm6A1 ARG 186 HG2 -0.08 -0.00 -0.09 -0.04 1.67 1.46 1lm6A1 ARG 186 HG3 -0.09 -0.06 -0.24 -0.04 1.67 1.24 1lm6A1 ARG 186 HD2 -0.07 -0.05 -0.14 -0.04 3.22 2.92 1lm6A1 ARG 186 HD3 -0.11 0.18 -0.01 -0.04 3.22 3.24 1lm6A1 ILE 187 H -0.01 0.40 -0.20 -0.55 8.25 7.89 1lm6A1 ILE 187 HA -0.00 0.37 0.80 -0.75 4.18 4.60 1lm6A1 ILE 187 HB -0.02 0.04 0.00 -0.04 1.89 1.88 1lm6A1 ILE 187 HG12 0.05 0.00 -0.58 -0.04 1.49 0.92 1lm6A1 ILE 187 HG13 0.06 -0.03 -0.13 -0.04 1.21 1.06 1lm6A1 ILE 187 HG23 -0.11 0.06 -0.06 -0.04 0.93 0.78 1lm6A1 ILE 187 HD13 0.11 0.01 -0.25 -0.04 0.88 0.71 1lm6A1 ASN 188 H -0.03 0.21 0.12 -0.55 8.53 8.28 1lm6A1 ASN 188 HA -0.01 0.05 0.44 -0.75 4.76 4.49 1lm6A1 ASN 188 HB2 0.01 0.04 0.05 -0.04 2.88 2.93 1lm6A1 ASN 188 HB3 -0.00 0.13 0.06 -0.04 2.79 2.94 1lm6A1 ASN 188 HD21 0.02 -0.13 0.03 -0.04 7.03 6.91 1lm6A1 ASN 188 HD22 0.03 0.39 0.11 -0.04 7.74 8.23 1lm6A1 GLU 189 H -0.01 0.19 0.16 -0.55 8.60 8.40 1lm6A1 GLU 189 HA -0.02 0.11 0.26 -0.75 4.29 3.89 1lm6A1 GLU 189 HB2 -0.01 -0.10 0.14 -0.04 2.09 2.09 1lm6A1 GLU 189 HB3 -0.01 0.00 -0.04 -0.04 1.99 1.90 1lm6A1 GLU 189 HG2 -0.02 0.01 0.03 -0.04 2.34 2.33 1lm6A1 GLU 189 HG3 -0.01 0.13 0.09 -0.04 2.34 2.50 1lm6A1 LYS 190 H -0.00 0.01 -0.16 -0.55 8.42 7.71 1lm6A1 LYS 190 HA 0.01 0.06 0.36 -0.75 4.32 3.99 1lm6A1 LYS 190 HB2 0.01 -0.10 0.09 -0.04 1.87 1.83 1lm6A1 LYS 190 HB3 0.01 0.02 -0.03 -0.04 1.79 1.76 1lm6A1 LYS 190 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1lm6A1 LYS 190 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1lm6A1 LYS 190 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1lm6A1 LYS 190 HD3 0.01 0.01 0.00 -0.04 1.68 1.65 1lm6A1 LYS 190 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1lm6A1 LYS 190 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1lm6A1 ASP 191 H 0.02 0.05 -0.14 -0.55 8.40 7.78 1lm6A1 ASP 191 HA 0.04 0.28 0.91 -0.75 4.63 5.11 1lm6A1 ASP 191 HB2 0.04 0.05 -0.05 -0.04 2.71 2.71 1lm6A1 ASP 191 HB3 0.04 -0.05 0.16 -0.04 2.70 2.80 1lm6A1 PRO 192 HA -0.13 0.06 0.46 -0.51 4.44 4.31 1lm6A1 PRO 192 HB2 -0.42 -0.05 -0.04 -0.04 2.28 1.73 1lm6A1 PRO 192 HB3 -0.11 0.16 0.04 -0.04 2.02 2.07 1lm6A1 PRO 192 HG2 0.25 -0.09 -0.02 -0.04 2.03 2.13 1lm6A1 PRO 192 HG3 0.08 0.07 -0.00 -0.04 2.03 2.14 1lm6A1 PRO 192 HD2 0.07 0.03 0.21 -0.04 3.68 3.95 1lm6A1 PRO 192 HD3 0.01 0.40 -0.06 -0.04 3.65 3.96 1lm6A1 PHE 193 H 0.13 0.07 -0.43 -0.55 8.34 7.55 1lm6A1 PHE 193 HA -0.38 0.24 1.03 -0.75 4.62 4.75 1lm6A1 PHE 193 HB2 -0.09 -0.02 -0.01 -0.04 3.15 2.99 1lm6A1 PHE 193 HB3 -0.14 0.01 0.13 -0.04 3.06 3.01 1lm6A1 PHE 193 HD2 -0.54 0.01 -0.08 -0.04 7.28 6.63 1lm6A1 PHE 193 HE2 -0.19 0.08 -0.12 -0.04 7.38 7.11 1lm6A1 PHE 193 HZ -0.10 -0.03 -0.05 -0.04 7.32 7.10 1lm6A1 ALA 194 H 0.09 0.44 -0.16 -0.55 8.40 8.22 1lm6A1 ALA 194 HA 0.13 -0.00 0.40 -0.75 4.34 4.11 1lm6A1 ALA 194 HB3 0.07 -0.01 0.07 -0.04 1.41 1.51 1lm6A1 VAL 195 H 0.10 0.13 0.07 -0.55 8.24 8.00 1lm6A1 VAL 195 HA 0.06 0.19 0.86 -0.75 4.13 4.48 1lm6A1 VAL 195 HB 0.06 -0.06 0.20 -0.04 2.12 2.27 1lm6A1 VAL 195 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.89 1lm6A1 VAL 195 HG23 0.13 0.04 -0.08 -0.04 0.95 0.99 1lm6A1 LYS 196 H 0.04 0.22 -0.14 -0.55 8.42 7.98 1lm6A1 LYS 196 HA 0.03 0.01 0.37 -0.75 4.32 3.98 1lm6A1 ASP 197 H 0.02 0.08 0.15 -0.55 8.40 8.09 1lm6A1 ASP 197 HA 0.01 0.06 0.47 -0.75 4.63 4.41 1lm6A1 ASP 197 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1lm6A1 ASP 197 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 1lm6A1 GLY 198 H 0.01 0.13 0.17 -0.55 8.43 8.19 1lm6A1 GLY 198 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1lm6A1 GLY 198 HA3 0.02 0.13 0.51 -0.51 4.01 4.15 1lm6A1 LEU 199 H -0.00 0.38 -0.25 -0.55 8.37 7.95 1lm6A1 LEU 199 HA -0.01 0.12 0.75 -0.75 4.35 4.45 1lm6A1 LEU 199 HB2 -0.01 -0.01 -0.19 -0.04 1.64 1.38 1lm6A1 LEU 199 HB3 -0.02 0.11 -0.03 -0.04 1.64 1.66 1lm6A1 LEU 199 HG -0.11 -0.03 -0.58 -0.04 1.64 0.88 1lm6A1 LEU 199 HD13 -0.04 -0.01 -0.39 -0.04 0.93 0.46 1lm6A1 LEU 199 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 1lm6A1 LEU 200 H -0.02 0.66 0.12 -0.55 8.37 8.58 1lm6A1 LEU 200 HA -0.04 0.10 0.78 -0.75 4.35 4.44 1lm6A1 LEU 200 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1lm6A1 LEU 200 HB3 -0.01 0.16 0.30 -0.04 1.64 2.05 1lm6A1 LEU 200 HG -0.01 -0.07 -0.29 -0.04 1.64 1.23 1lm6A1 LEU 200 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1lm6A1 LEU 200 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1lm6A1 ILE 201 H -0.08 0.20 0.15 -0.55 8.25 7.97 1lm6A1 ILE 201 HA -0.19 0.23 0.79 -0.75 4.18 4.26 1lm6A1 ILE 201 HB -0.11 -0.04 0.15 -0.04 1.89 1.86 1lm6A1 ILE 201 HG12 -0.21 0.02 -0.11 -0.04 1.49 1.15 1lm6A1 ILE 201 HG13 -0.38 0.03 -0.05 -0.04 1.21 0.77 1lm6A1 ILE 201 HG23 -0.15 0.00 -0.13 -0.04 0.93 0.61 1lm6A1 ILE 201 HD13 -0.84 0.03 -0.23 -0.04 0.88 -0.20 1lm6A1 LEU 202 H -0.04 0.81 0.27 -0.55 8.37 8.86 1lm6A1 LEU 202 HA -0.01 0.20 0.48 -0.75 4.35 4.27 1lm6A1 LEU 202 HB2 0.03 -0.07 0.11 -0.04 1.64 1.67 1lm6A1 LEU 202 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 1lm6A1 LEU 202 HG -0.00 0.12 -0.11 -0.04 1.64 1.61 1lm6A1 LEU 202 HD13 0.06 -0.02 -0.24 -0.04 0.93 0.69 1lm6A1 LEU 202 HD23 0.02 0.00 -0.13 -0.04 0.89 0.73