============================================================================= 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 16 0.900 0.066 -21.743 -7.932 -99.200 -91.000 HIS 19 0.900 6.789 -13.912 1.100 -99.200 -91.000 PHE 41 1.000 -3.555 11.710 13.290 -99.200 -91.000 TYR 44 0.840 1.403 13.135 9.161 -99.200 -91.000 TYR 45 0.840 -1.385 15.880 14.948 -99.200 -91.000 PHE 52 1.000 -3.335 19.874 10.230 -99.200 -91.000 PHE 67 1.000 -10.380 4.288 3.965 -99.200 -91.000 PHE 70 1.000 -10.721 -3.902 5.115 -99.200 -91.000 HIS 71 0.900 -16.871 -3.868 2.014 -99.200 -91.000 TYR 84 0.840 -2.092 -4.904 -2.841 -99.200 -91.000 TYR 89 0.840 -5.742 4.967 -0.088 -99.200 -91.000 HIS 112 0.900 12.303 11.600 5.353 -99.200 -91.000 TYR 137 0.840 -8.587 -16.093 -2.819 -99.200 -91.000 HIS 141 0.900 -6.730 -8.752 -14.013 -99.200 -91.000 HIS 150 0.900 -5.406 12.891 -0.175 -99.200 -91.000 PHE 156 1.000 -6.872 24.219 7.134 -99.200 -91.000 TYR 169 0.840 -2.004 3.869 8.558 -99.200 -91.000 PHE 180 1.000 -4.703 -7.766 7.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7mA18 SER 1 HA -0.00 -0.10 0.21 -0.75 4.49 3.84 1a7mA18 SER 1 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.82 1a7mA18 SER 1 HB3 -0.00 -0.06 0.03 -0.04 3.93 3.85 1a7mA18 PRO 2 HA -0.00 0.13 0.43 -0.51 4.44 4.49 1a7mA18 PRO 2 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 1a7mA18 PRO 2 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.09 1a7mA18 PRO 2 HG2 -0.00 0.01 -0.14 -0.04 2.03 1.86 1a7mA18 PRO 2 HG3 -0.00 -0.02 -0.01 -0.04 2.03 1.95 1a7mA18 PRO 2 HD2 -0.00 0.20 0.14 -0.04 3.68 3.97 1a7mA18 PRO 2 HD3 -0.00 0.01 -0.01 -0.04 3.65 3.61 1a7mA18 LEU 3 H -0.00 0.11 0.04 -0.55 8.37 7.98 1a7mA18 LEU 3 HA -0.01 0.21 0.75 -0.75 4.35 4.55 1a7mA18 LEU 3 HB2 -0.01 -0.08 0.08 -0.04 1.64 1.59 1a7mA18 LEU 3 HB3 -0.01 0.10 -0.09 -0.04 1.64 1.60 1a7mA18 LEU 3 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 1a7mA18 LEU 3 HD13 -0.00 0.04 -0.39 -0.04 0.93 0.54 1a7mA18 LEU 3 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.78 1a7mA18 PRO 4 HA -0.01 0.11 0.59 -0.51 4.44 4.62 1a7mA18 PRO 4 HB2 -0.00 -0.05 0.05 -0.04 2.28 2.23 1a7mA18 PRO 4 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1a7mA18 PRO 4 HG2 -0.01 0.20 -0.09 -0.04 2.03 2.09 1a7mA18 PRO 4 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 1a7mA18 PRO 4 HD2 -0.01 0.07 0.11 -0.04 3.68 3.81 1a7mA18 PRO 4 HD3 -0.01 0.27 0.06 -0.04 3.65 3.93 1a7mA18 ILE 5 H -0.00 0.09 0.10 -0.55 8.25 7.89 1a7mA18 ILE 5 HA -0.01 0.04 0.33 -0.75 4.18 3.78 1a7mA18 ILE 5 HB 0.00 -0.06 0.09 -0.04 1.89 1.89 1a7mA18 ILE 5 HG12 -0.00 0.02 0.09 -0.04 1.49 1.56 1a7mA18 ILE 5 HG13 -0.00 -0.04 0.14 -0.04 1.21 1.28 1a7mA18 ILE 5 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.83 1a7mA18 ILE 5 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 1a7mA18 THR 6 H -0.01 0.05 -0.21 -0.55 8.28 7.55 1a7mA18 THR 6 HA -0.03 0.27 0.87 -0.75 4.39 4.75 1a7mA18 THR 6 HB -0.09 -0.00 -0.10 -0.04 4.32 4.09 1a7mA18 THR 6 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.99 1a7mA18 PRO 7 HA -0.02 0.14 0.50 -0.51 4.44 4.55 1a7mA18 PRO 7 HB2 -0.02 0.01 0.20 -0.04 2.28 2.43 1a7mA18 PRO 7 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1a7mA18 PRO 7 HG2 -0.04 -0.00 0.03 -0.04 2.03 1.98 1a7mA18 PRO 7 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1a7mA18 PRO 7 HD2 -0.04 0.06 0.13 -0.04 3.68 3.78 1a7mA18 PRO 7 HD3 -0.03 0.23 0.12 -0.04 3.65 3.93 1a7mA18 VAL 8 H -0.04 0.63 -0.49 -0.55 8.24 7.80 1a7mA18 VAL 8 HA -0.04 0.19 0.66 -0.75 4.13 4.19 1a7mA18 VAL 8 HB -0.16 0.05 -0.31 -0.04 2.12 1.66 1a7mA18 VAL 8 HG13 -0.22 -0.01 -0.09 -0.04 0.97 0.62 1a7mA18 VAL 8 HG23 -0.15 -0.02 -0.05 -0.04 0.95 0.69 1a7mA18 ASN 9 H -0.01 0.24 -0.19 -0.55 8.53 8.02 1a7mA18 ASN 9 HA 0.01 0.10 0.75 -0.75 4.76 4.87 1a7mA18 ASN 9 HB2 -0.00 0.04 0.18 -0.04 2.88 3.06 1a7mA18 ASN 9 HB3 -0.00 0.01 -0.01 -0.04 2.79 2.74 1a7mA18 ASN 9 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 1a7mA18 ASN 9 HD22 -0.01 0.02 0.01 -0.04 7.74 7.73 1a7mA18 ALA 10 H 0.01 0.28 0.03 -0.55 8.40 8.18 1a7mA18 ALA 10 HA 0.01 0.23 0.78 -0.75 4.34 4.60 1a7mA18 ALA 10 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1a7mA18 THR 11 H -0.02 0.01 0.19 -0.55 8.28 7.91 1a7mA18 THR 11 HA -0.01 0.22 0.84 -0.75 4.39 4.68 1a7mA18 THR 11 HB -0.03 0.34 -0.15 -0.04 4.32 4.44 1a7mA18 THR 11 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 1a7mA18 CYS 12 H -0.02 0.00 0.10 -0.55 8.50 8.03 1a7mA18 CYS 12 HA -0.02 0.25 0.30 -0.75 4.58 4.36 1a7mA18 CYS 12 HB2 -0.04 -0.07 0.01 -0.04 2.97 2.82 1a7mA18 CYS 12 HB3 -0.02 0.16 0.28 -0.04 2.97 3.34 1a7mA18 ALA 13 H -0.03 0.44 -1.31 -0.55 8.40 6.96 1a7mA18 ALA 13 HA -0.05 0.14 0.66 -0.75 4.34 4.34 1a7mA18 ALA 13 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 1a7mA18 ILE 14 H -0.02 0.35 0.08 -0.55 8.25 8.11 1a7mA18 ILE 14 HA -0.03 0.08 0.84 -0.75 4.18 4.32 1a7mA18 ILE 14 HB -0.02 0.05 0.29 -0.04 1.89 2.17 1a7mA18 ILE 14 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.49 1a7mA18 ILE 14 HG13 -0.01 0.01 0.05 -0.04 1.21 1.22 1a7mA18 ILE 14 HG23 -0.03 0.01 0.21 -0.04 0.93 1.08 1a7mA18 ILE 14 HD13 -0.02 0.04 -0.36 -0.04 0.88 0.50 1a7mA18 ARG 15 H -0.06 0.54 -0.97 -0.55 8.46 7.42 1a7mA18 ARG 15 HA 0.02 0.12 0.38 -0.75 4.34 4.10 1a7mA18 ARG 15 HB2 -0.05 -0.10 -0.45 -0.04 1.90 1.26 1a7mA18 ARG 15 HB3 -0.14 0.04 -0.11 -0.04 1.80 1.55 1a7mA18 ARG 15 HG2 0.11 0.08 0.14 -0.04 1.67 1.96 1a7mA18 ARG 15 HG3 0.02 -0.17 0.15 -0.04 1.67 1.63 1a7mA18 ARG 15 HD2 0.01 -0.13 0.07 -0.04 3.22 3.14 1a7mA18 ARG 15 HD3 -0.03 0.07 0.06 -0.04 3.22 3.29 1a7mA18 HIS 16 H 0.05 -0.09 -0.32 -0.55 8.41 7.50 1a7mA18 HIS 16 HA -0.00 0.21 0.86 -0.75 4.63 4.94 1a7mA18 HIS 16 HB2 -0.00 -0.05 0.05 -0.04 3.26 3.22 1a7mA18 HIS 16 HB3 -0.00 0.01 -0.02 -0.04 3.20 3.15 1a7mA18 HIS 16 HD2 0.01 0.28 -0.53 -0.04 6.97 6.68 1a7mA18 HIS 16 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.65 1a7mA18 PRO 17 HA 0.00 0.08 -0.09 -0.51 4.44 3.92 1a7mA18 PRO 17 HB2 0.01 0.15 0.19 -0.04 2.28 2.60 1a7mA18 PRO 17 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.06 1a7mA18 PRO 17 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1a7mA18 PRO 17 HG3 -0.04 -0.01 0.10 -0.04 2.03 2.04 1a7mA18 PRO 17 HD2 0.00 0.06 0.04 -0.04 3.68 3.74 1a7mA18 PRO 17 HD3 -0.07 0.14 0.23 -0.04 3.65 3.92 1a7mA18 CYS 18 H -0.03 0.52 0.40 -0.55 8.50 8.84 1a7mA18 CYS 18 HA 0.03 0.01 0.40 -0.75 4.58 4.25 1a7mA18 CYS 18 HB2 -0.02 -0.05 0.05 -0.04 2.97 2.92 1a7mA18 CYS 18 HB3 -0.07 0.10 0.20 -0.04 2.97 3.16 1a7mA18 HIS 19 H -0.11 0.02 -0.26 -0.55 8.41 7.51 1a7mA18 HIS 19 HA 0.01 0.17 0.70 -0.75 4.63 4.76 1a7mA18 HIS 19 HB2 0.01 0.01 -0.04 -0.04 3.26 3.20 1a7mA18 HIS 19 HB3 0.01 -0.22 0.10 -0.04 3.20 3.06 1a7mA18 HIS 19 HD2 0.02 0.12 -0.43 -0.04 6.97 6.63 1a7mA18 HIS 19 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 1a7mA18 GLY 20 H 0.11 -0.01 0.09 -0.55 8.43 8.07 1a7mA18 GLY 20 HA2 0.04 0.32 0.86 -0.51 4.01 4.72 1a7mA18 GLY 20 HA3 0.04 0.02 0.34 -0.51 4.01 3.90 1a7mA18 ASN 21 H 0.03 0.16 0.14 -0.55 8.53 8.31 1a7mA18 ASN 21 HA 0.03 0.11 0.36 -0.75 4.76 4.50 1a7mA18 ASN 21 HB2 0.02 -0.02 0.07 -0.04 2.88 2.90 1a7mA18 ASN 21 HB3 0.03 0.01 -0.18 -0.04 2.79 2.60 1a7mA18 ASN 21 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 1a7mA18 ASN 21 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1a7mA18 LEU 22 H 0.07 -0.00 -0.47 -0.55 8.37 7.43 1a7mA18 LEU 22 HA 0.09 0.01 0.27 -0.75 4.35 3.97 1a7mA18 LEU 22 HB2 0.10 -0.04 -0.30 -0.04 1.64 1.36 1a7mA18 LEU 22 HB3 0.05 0.06 -0.10 -0.04 1.64 1.61 1a7mA18 LEU 22 HG 0.06 -0.08 -0.01 -0.04 1.64 1.58 1a7mA18 LEU 22 HD13 -0.02 0.04 -0.07 -0.04 0.93 0.84 1a7mA18 LEU 22 HD23 0.01 0.04 -0.30 -0.04 0.89 0.60 1a7mA18 MET 23 H 0.04 0.30 0.09 -0.55 8.47 8.35 1a7mA18 MET 23 HA 0.03 0.04 0.46 -0.75 4.52 4.30 1a7mA18 MET 23 HB2 0.03 0.04 0.16 -0.04 2.15 2.34 1a7mA18 MET 23 HB3 0.04 0.06 0.20 -0.04 2.03 2.29 1a7mA18 MET 23 HG2 0.08 -0.03 -0.16 -0.04 2.63 2.47 1a7mA18 MET 23 HG3 0.07 -0.02 0.07 -0.04 2.56 2.64 1a7mA18 MET 23 HE3 0.03 0.00 0.02 -0.04 2.10 2.11 1a7mA18 ASN 24 H 0.05 0.77 -0.00 -0.55 8.53 8.80 1a7mA18 ASN 24 HA 0.10 0.12 0.69 -0.75 4.76 4.91 1a7mA18 ASN 24 HB2 0.05 0.03 0.06 -0.04 2.88 2.98 1a7mA18 ASN 24 HB3 0.04 0.02 0.05 -0.04 2.79 2.86 1a7mA18 ASN 24 HD21 0.03 -0.00 0.02 -0.04 7.03 7.03 1a7mA18 ASN 24 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 1a7mA18 GLN 25 H 0.05 0.50 -0.95 -0.55 8.47 7.53 1a7mA18 GLN 25 HA 0.04 0.15 0.64 -0.75 4.36 4.44 1a7mA18 GLN 25 HB2 0.05 -0.18 -0.13 -0.04 2.15 1.84 1a7mA18 GLN 25 HB3 0.05 0.15 0.14 -0.04 2.02 2.33 1a7mA18 GLN 25 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1a7mA18 GLN 25 HG3 0.02 -0.04 -0.03 -0.04 2.39 2.30 1a7mA18 GLN 25 HE21 0.03 0.07 -0.32 -0.04 6.97 6.71 1a7mA18 GLN 25 HE22 0.04 0.02 -0.14 -0.04 7.69 7.57 1a7mA18 ILE 26 H 0.02 0.56 0.09 -0.55 8.25 8.38 1a7mA18 ILE 26 HA 0.02 0.02 0.37 -0.75 4.18 3.84 1a7mA18 ILE 26 HB -0.47 0.02 0.00 -0.04 1.89 1.40 1a7mA18 ILE 26 HG12 -0.03 0.13 0.20 -0.04 1.49 1.74 1a7mA18 ILE 26 HG13 0.05 0.02 0.05 -0.04 1.21 1.28 1a7mA18 ILE 26 HG23 -0.12 -0.01 0.05 -0.04 0.93 0.81 1a7mA18 ILE 26 HD13 -0.43 -0.01 0.01 -0.04 0.88 0.41 1a7mA18 LYS 27 H 0.18 0.11 -0.58 -0.55 8.42 7.58 1a7mA18 LYS 27 HA 0.29 0.23 0.45 -0.75 4.32 4.53 1a7mA18 LYS 27 HB2 0.25 -0.07 0.13 -0.04 1.87 2.14 1a7mA18 LYS 27 HB3 0.12 -0.12 0.09 -0.04 1.79 1.84 1a7mA18 LYS 27 HG2 0.05 -0.06 0.00 -0.04 1.46 1.41 1a7mA18 LYS 27 HG3 0.05 -0.04 -0.08 -0.04 1.46 1.35 1a7mA18 LYS 27 HD2 0.01 -0.14 -0.25 -0.04 1.69 1.26 1a7mA18 LYS 27 HD3 -0.03 0.19 0.17 -0.04 1.68 1.96 1a7mA18 LYS 27 HE2 -0.02 -0.11 -0.02 -0.04 2.99 2.80 1a7mA18 LYS 27 HE3 -0.06 -0.06 0.01 -0.04 2.99 2.84 1a7mA18 ASN 28 H 0.09 0.25 -0.30 -0.55 8.53 8.01 1a7mA18 ASN 28 HA 0.03 0.03 0.40 -0.75 4.76 4.47 1a7mA18 ASN 28 HB2 0.04 0.05 0.18 -0.04 2.88 3.11 1a7mA18 ASN 28 HB3 0.04 0.04 0.16 -0.04 2.79 2.99 1a7mA18 ASN 28 HD21 0.02 0.00 0.05 -0.04 7.03 7.06 1a7mA18 ASN 28 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1a7mA18 GLN 29 H 0.07 0.63 -0.34 -0.55 8.47 8.28 1a7mA18 GLN 29 HA 0.03 0.04 0.48 -0.75 4.36 4.16 1a7mA18 GLN 29 HB2 0.04 0.14 -0.02 -0.04 2.15 2.27 1a7mA18 GLN 29 HB3 0.04 0.02 -0.02 -0.04 2.02 2.02 1a7mA18 GLN 29 HG2 0.02 0.10 -0.00 -0.04 2.40 2.48 1a7mA18 GLN 29 HG3 0.02 -0.03 0.03 -0.04 2.39 2.37 1a7mA18 GLN 29 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.85 1a7mA18 GLN 29 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 1a7mA18 LEU 30 H 0.11 0.61 -0.09 -0.55 8.37 8.45 1a7mA18 LEU 30 HA 0.05 0.01 0.43 -0.75 4.35 4.08 1a7mA18 LEU 30 HB2 0.21 0.03 0.15 -0.04 1.64 1.98 1a7mA18 LEU 30 HB3 0.15 0.13 0.19 -0.04 1.64 2.07 1a7mA18 LEU 30 HG -0.06 -0.06 -0.19 -0.04 1.64 1.29 1a7mA18 LEU 30 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 1a7mA18 LEU 30 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 1a7mA18 ALA 31 H 0.03 0.71 -0.06 -0.55 8.40 8.53 1a7mA18 ALA 31 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 1a7mA18 ALA 31 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1a7mA18 GLN 32 H 0.01 0.34 -0.45 -0.55 8.47 7.83 1a7mA18 GLN 32 HA 0.01 -0.02 0.37 -0.75 4.36 3.96 1a7mA18 GLN 32 HB2 0.02 0.37 0.14 -0.04 2.15 2.65 1a7mA18 GLN 32 HB3 0.02 -0.06 -0.03 -0.04 2.02 1.91 1a7mA18 GLN 32 HG2 0.01 -0.01 0.07 -0.04 2.40 2.43 1a7mA18 GLN 32 HG3 0.01 0.01 0.06 -0.04 2.39 2.44 1a7mA18 GLN 32 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1a7mA18 GLN 32 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1a7mA18 LEU 33 H 0.03 0.44 -0.23 -0.55 8.37 8.05 1a7mA18 LEU 33 HA 0.07 -0.01 0.51 -0.75 4.35 4.16 1a7mA18 LEU 33 HB2 0.06 0.05 0.03 -0.04 1.64 1.74 1a7mA18 LEU 33 HB3 0.17 -0.06 0.06 -0.04 1.64 1.77 1a7mA18 LEU 33 HG 0.04 0.25 0.14 -0.04 1.64 2.03 1a7mA18 LEU 33 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 1a7mA18 LEU 33 HD23 0.03 -0.04 -0.14 -0.04 0.89 0.70 1a7mA18 ASN 34 H -0.01 0.64 -0.12 -0.55 8.53 8.49 1a7mA18 ASN 34 HA -0.09 0.02 0.42 -0.75 4.76 4.35 1a7mA18 ASN 34 HB2 -0.09 -0.02 -0.01 -0.04 2.88 2.72 1a7mA18 ASN 34 HB3 -0.04 0.10 0.22 -0.04 2.79 3.03 1a7mA18 ASN 34 HD21 -0.11 -0.04 0.03 -0.04 7.03 6.87 1a7mA18 ASN 34 HD22 -0.08 0.06 -0.03 -0.04 7.74 7.65 1a7mA18 GLY 35 H -0.00 0.76 0.02 -0.55 8.43 8.66 1a7mA18 GLY 35 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 1a7mA18 GLY 35 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1a7mA18 SER 36 H 0.04 0.40 -0.43 -0.55 8.46 7.92 1a7mA18 SER 36 HA 0.04 -0.07 0.64 -0.75 4.49 4.35 1a7mA18 SER 36 HB2 0.03 -0.11 0.08 -0.04 3.95 3.92 1a7mA18 SER 36 HB3 0.03 0.05 0.11 -0.04 3.93 4.08 1a7mA18 ALA 37 H 0.11 0.59 -0.18 -0.55 8.40 8.37 1a7mA18 ALA 37 HA 0.30 -0.09 0.37 -0.75 4.34 4.16 1a7mA18 ALA 37 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 1a7mA18 ASN 38 H 0.09 0.35 -0.57 -0.55 8.53 7.85 1a7mA18 ASN 38 HA 0.22 0.14 0.73 -0.75 4.76 5.09 1a7mA18 ASN 38 HB2 0.06 0.02 0.02 -0.04 2.88 2.95 1a7mA18 ASN 38 HB3 0.06 0.05 0.06 -0.04 2.79 2.91 1a7mA18 ASN 38 HD21 0.11 -0.02 -0.02 -0.04 7.03 7.06 1a7mA18 ASN 38 HD22 0.09 -0.03 -0.00 -0.04 7.74 7.76 1a7mA18 ALA 39 H 0.07 0.31 0.05 -0.55 8.40 8.28 1a7mA18 ALA 39 HA 0.02 0.07 0.62 -0.75 4.34 4.29 1a7mA18 ALA 39 HB3 0.01 -0.02 0.15 -0.04 1.41 1.51 1a7mA18 LEU 40 H 0.04 0.07 0.25 -0.55 8.37 8.19 1a7mA18 LEU 40 HA 0.02 -0.03 0.31 -0.75 4.35 3.90 1a7mA18 LEU 40 HB2 0.01 -0.05 0.04 -0.04 1.64 1.60 1a7mA18 LEU 40 HB3 0.03 0.16 -0.16 -0.04 1.64 1.63 1a7mA18 LEU 40 HG -0.06 -0.02 -0.14 -0.04 1.64 1.39 1a7mA18 LEU 40 HD13 -0.21 0.01 -0.23 -0.04 0.93 0.47 1a7mA18 LEU 40 HD23 0.06 -0.02 -0.18 -0.04 0.89 0.72 1a7mA18 PHE 41 H 0.16 0.43 -0.49 -0.55 8.34 7.89 1a7mA18 PHE 41 HA -0.02 -0.08 0.30 -0.75 4.62 4.07 1a7mA18 PHE 41 HB2 0.02 0.28 0.14 -0.04 3.15 3.56 1a7mA18 PHE 41 HB3 0.06 0.17 -0.00 -0.04 3.06 3.25 1a7mA18 PHE 41 HD2 0.20 -0.04 0.05 -0.04 7.28 7.45 1a7mA18 PHE 41 HE2 0.16 -0.09 -0.01 -0.04 7.38 7.41 1a7mA18 PHE 41 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32 1a7mA18 ILE 42 H -0.03 0.51 -0.14 -0.55 8.25 8.04 1a7mA18 ILE 42 HA -1.22 -0.04 0.49 -0.75 4.18 2.66 1a7mA18 ILE 42 HB -0.15 0.20 0.25 -0.04 1.89 2.15 1a7mA18 ILE 42 HG12 -0.09 -0.01 0.05 -0.04 1.49 1.41 1a7mA18 ILE 42 HG13 -0.14 -0.08 0.05 -0.04 1.21 1.00 1a7mA18 ILE 42 HG23 -0.24 -0.03 -0.09 -0.04 0.93 0.53 1a7mA18 ILE 42 HD13 -0.33 0.06 0.04 -0.04 0.88 0.61 1a7mA18 SER 43 H -0.11 0.72 -0.09 -0.55 8.46 8.43 1a7mA18 SER 43 HA -0.17 -0.00 0.40 -0.75 4.49 3.96 1a7mA18 SER 43 HB2 -0.02 0.03 -0.02 -0.04 3.95 3.89 1a7mA18 SER 43 HB3 -0.06 -0.06 0.06 -0.04 3.93 3.83 1a7mA18 TYR 44 H -0.00 0.43 -0.71 -0.55 8.29 7.45 1a7mA18 TYR 44 HA -0.07 0.04 0.70 -0.75 4.56 4.48 1a7mA18 TYR 44 HB2 -0.03 -0.08 -0.09 -0.04 3.06 2.82 1a7mA18 TYR 44 HB3 0.03 0.20 -0.05 -0.04 2.98 3.12 1a7mA18 TYR 44 HD2 0.14 0.11 0.03 -0.04 7.15 7.39 1a7mA18 TYR 44 HE2 0.06 -0.04 -0.04 -0.04 6.85 6.79 1a7mA18 TYR 45 H 0.09 0.78 0.21 -0.55 8.29 8.82 1a7mA18 TYR 45 HA -0.73 0.06 0.37 -0.75 4.56 3.51 1a7mA18 TYR 45 HB2 -0.35 -0.09 0.03 -0.04 3.06 2.61 1a7mA18 TYR 45 HB3 0.11 0.01 0.12 -0.04 2.98 3.18 1a7mA18 TYR 45 HD2 -0.36 0.03 -0.33 -0.04 7.15 6.44 1a7mA18 TYR 45 HE2 -0.52 -0.00 -0.09 -0.04 6.85 6.19 1a7mA18 THR 46 H -0.54 0.39 -0.46 -0.55 8.28 7.12 1a7mA18 THR 46 HA 0.04 0.05 0.44 -0.75 4.39 4.17 1a7mA18 THR 46 HB -0.11 -0.04 -0.02 -0.04 4.32 4.10 1a7mA18 THR 46 HG23 -0.38 0.01 0.07 -0.04 1.22 0.88 1a7mA18 ALA 47 H -0.20 0.34 -0.41 -0.55 8.40 7.59 1a7mA18 ALA 47 HA -0.07 -0.03 0.29 -0.75 4.34 3.78 1a7mA18 ALA 47 HB3 -0.13 0.02 0.06 -0.04 1.41 1.33 1a7mA18 GLN 48 H -0.12 0.34 -0.74 -0.55 8.47 7.41 1a7mA18 GLN 48 HA -0.03 0.06 0.56 -0.75 4.36 4.19 1a7mA18 GLN 48 HB2 0.08 0.07 -0.04 -0.04 2.15 2.22 1a7mA18 GLN 48 HB3 0.05 -0.05 0.02 -0.04 2.02 2.01 1a7mA18 GLN 48 HG2 -0.32 0.01 0.10 -0.04 2.40 2.15 1a7mA18 GLN 48 HG3 -0.30 -0.11 -0.22 -0.04 2.39 1.73 1a7mA18 GLN 48 HE21 -0.49 0.39 -0.02 -0.04 6.97 6.80 1a7mA18 GLN 48 HE22 -0.23 -0.08 -0.11 -0.04 7.69 7.23 1a7mA18 GLY 49 H 0.06 0.33 -0.18 -0.55 8.43 8.10 1a7mA18 GLY 49 HA2 0.04 0.06 0.40 -0.51 4.01 4.00 1a7mA18 GLY 49 HA3 0.04 0.08 0.79 -0.51 4.01 4.42 1a7mA18 GLU 50 H 0.06 0.34 0.11 -0.55 8.60 8.56 1a7mA18 GLU 50 HA 0.06 0.01 0.92 -0.75 4.29 4.52 1a7mA18 GLU 50 HB2 -0.05 0.01 0.07 -0.04 2.09 2.07 1a7mA18 GLU 50 HB3 0.00 0.04 -0.04 -0.04 1.99 1.96 1a7mA18 GLU 50 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1a7mA18 GLU 50 HG3 -0.03 0.06 0.00 -0.04 2.34 2.33 1a7mA18 PRO 51 HA -0.08 0.09 0.30 -0.51 4.44 4.24 1a7mA18 PRO 51 HB2 -0.10 0.03 0.13 -0.04 2.28 2.31 1a7mA18 PRO 51 HB3 -0.11 0.06 0.06 -0.04 2.02 1.99 1a7mA18 PRO 51 HG2 -0.14 0.01 -0.04 -0.04 2.03 1.82 1a7mA18 PRO 51 HG3 -0.14 0.04 0.00 -0.04 2.03 1.89 1a7mA18 PRO 51 HD2 -0.84 0.06 0.12 -0.04 3.68 2.97 1a7mA18 PRO 51 HD3 -0.41 0.17 0.08 -0.04 3.65 3.45 1a7mA18 PHE 52 H -0.01 0.16 -0.17 -0.55 8.34 7.77 1a7mA18 PHE 52 HA -0.11 0.02 0.36 -0.75 4.62 4.14 1a7mA18 PHE 52 HB2 0.03 0.22 -0.08 -0.04 3.15 3.28 1a7mA18 PHE 52 HB3 -0.57 -0.02 -0.11 -0.04 3.06 2.31 1a7mA18 PHE 52 HD2 -0.02 0.03 -0.29 -0.04 7.28 6.96 1a7mA18 PHE 52 HE2 0.08 0.10 -0.16 -0.04 7.38 7.36 1a7mA18 PHE 52 HZ 0.25 -0.14 -0.11 -0.04 7.32 7.27 1a7mA18 PRO 53 HA 0.28 0.08 0.38 -0.51 4.44 4.67 1a7mA18 PRO 53 HB2 0.07 0.04 -0.06 -0.04 2.28 2.29 1a7mA18 PRO 53 HB3 0.15 0.07 0.13 -0.04 2.02 2.32 1a7mA18 PRO 53 HG2 0.06 -0.11 -0.01 -0.04 2.03 1.92 1a7mA18 PRO 53 HG3 0.10 0.20 0.12 -0.04 2.03 2.41 1a7mA18 PRO 53 HD2 0.21 -0.16 0.28 -0.04 3.68 3.97 1a7mA18 PRO 53 HD3 0.37 0.19 0.15 -0.04 3.65 4.31 1a7mA18 ASN 54 H -0.00 -0.01 -0.97 -0.55 8.53 7.01 1a7mA18 ASN 54 HA 0.01 0.20 0.83 -0.75 4.76 5.05 1a7mA18 ASN 54 HB2 -0.01 -0.00 -0.07 -0.04 2.88 2.75 1a7mA18 ASN 54 HB3 -0.00 0.01 0.08 -0.04 2.79 2.84 1a7mA18 ASN 54 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 1a7mA18 ASN 54 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.64 1a7mA18 ASN 55 H -0.05 0.38 0.11 -0.55 8.53 8.42 1a7mA18 ASN 55 HA -0.02 0.14 0.75 -0.75 4.76 4.88 1a7mA18 ASN 55 HB2 -0.11 0.27 0.10 -0.04 2.88 3.10 1a7mA18 ASN 55 HB3 -0.05 -0.09 0.13 -0.04 2.79 2.74 1a7mA18 ASN 55 HD21 -0.07 0.42 -0.02 -0.04 7.03 7.33 1a7mA18 ASN 55 HD22 -0.03 -0.03 -0.13 -0.04 7.74 7.51 1a7mA18 LEU 56 H -0.07 0.52 0.18 -0.55 8.37 8.45 1a7mA18 LEU 56 HA 0.15 -0.03 0.31 -0.75 4.35 4.03 1a7mA18 LEU 56 HB2 -0.53 0.02 -0.02 -0.04 1.64 1.07 1a7mA18 LEU 56 HB3 -0.64 0.14 -0.06 -0.04 1.64 1.04 1a7mA18 LEU 56 HG -0.01 -0.16 -0.14 -0.04 1.64 1.28 1a7mA18 LEU 56 HD13 0.19 0.02 -0.38 -0.04 0.93 0.72 1a7mA18 LEU 56 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.78 1a7mA18 ASP 57 H 0.02 0.06 -0.69 -0.55 8.40 7.23 1a7mA18 ASP 57 HA 0.09 0.15 0.26 -0.75 4.63 4.37 1a7mA18 ASP 57 HB2 0.02 -0.01 -0.05 -0.04 2.71 2.63 1a7mA18 ASP 57 HB3 0.04 0.05 -0.05 -0.04 2.70 2.70 1a7mA18 LYS 58 H 0.02 0.40 -0.13 -0.55 8.42 8.16 1a7mA18 LYS 58 HA 0.01 0.21 0.78 -0.75 4.32 4.57 1a7mA18 LYS 58 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 1a7mA18 LYS 58 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 1a7mA18 LYS 58 HG2 0.00 0.08 -0.13 -0.04 1.46 1.37 1a7mA18 LYS 58 HG3 0.01 -0.09 -0.23 -0.04 1.46 1.11 1a7mA18 LYS 58 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1a7mA18 LYS 58 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1a7mA18 LYS 58 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1a7mA18 LYS 58 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1a7mA18 LEU 59 H 0.07 0.24 -0.26 -0.55 8.37 7.87 1a7mA18 LEU 59 HA 0.02 0.17 0.86 -0.75 4.35 4.65 1a7mA18 LEU 59 HB2 0.26 -0.02 -0.18 -0.04 1.64 1.66 1a7mA18 LEU 59 HB3 0.21 -0.09 -0.05 -0.04 1.64 1.67 1a7mA18 LEU 59 HG -0.03 0.09 -0.15 -0.04 1.64 1.51 1a7mA18 LEU 59 HD13 -0.18 -0.04 -0.20 -0.04 0.93 0.47 1a7mA18 LEU 59 HD23 -0.23 0.05 -0.17 -0.04 0.89 0.49 1a7mA18 CYS 60 H 0.15 0.41 -0.06 -0.55 8.50 8.46 1a7mA18 CYS 60 HA 0.09 0.00 0.52 -0.75 4.58 4.44 1a7mA18 CYS 60 HB2 0.39 0.07 0.16 -0.04 2.97 3.55 1a7mA18 CYS 60 HB3 0.30 0.03 0.00 -0.04 2.97 3.26 1a7mA18 GLY 61 H 0.04 0.02 -0.23 -0.55 8.43 7.72 1a7mA18 GLY 61 HA2 -0.03 0.13 0.83 -0.51 4.01 4.43 1a7mA18 GLY 61 HA3 0.04 0.10 0.36 -0.51 4.01 4.01 1a7mA18 PRO 62 HA 0.00 0.16 0.58 -0.51 4.44 4.67 1a7mA18 PRO 62 HB2 0.02 -0.10 -0.05 -0.04 2.28 2.11 1a7mA18 PRO 62 HB3 0.02 0.06 0.02 -0.04 2.02 2.07 1a7mA18 PRO 62 HG2 -0.03 0.12 -0.04 -0.04 2.03 2.04 1a7mA18 PRO 62 HG3 0.02 -0.00 -0.02 -0.04 2.03 1.98 1a7mA18 PRO 62 HD2 -0.07 0.22 -0.01 -0.04 3.68 3.78 1a7mA18 PRO 62 HD3 0.00 -0.06 -0.01 -0.04 3.65 3.54 1a7mA18 ASN 63 H 0.02 -0.02 0.05 -0.55 8.53 8.04 1a7mA18 ASN 63 HA -0.08 0.19 0.71 -0.75 4.76 4.83 1a7mA18 ASN 63 HB2 0.05 -0.05 0.03 -0.04 2.88 2.87 1a7mA18 ASN 63 HB3 0.03 0.05 -0.01 -0.04 2.79 2.82 1a7mA18 ASN 63 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.89 1a7mA18 ASN 63 HD22 -0.00 0.05 -0.12 -0.04 7.74 7.62 1a7mA18 VAL 64 H 0.07 0.08 0.04 -0.55 8.24 7.89 1a7mA18 VAL 64 HA 0.21 0.25 0.77 -0.75 4.13 4.61 1a7mA18 VAL 64 HB 0.07 -0.03 0.21 -0.04 2.12 2.33 1a7mA18 VAL 64 HG13 0.06 0.03 0.07 -0.04 0.97 1.09 1a7mA18 VAL 64 HG23 0.10 0.01 -0.13 -0.04 0.95 0.89 1a7mA18 THR 65 H 0.19 0.17 -0.38 -0.55 8.28 7.71 1a7mA18 THR 65 HA 0.06 0.20 0.70 -0.75 4.39 4.59 1a7mA18 THR 65 HB 0.06 0.01 0.03 -0.04 4.32 4.37 1a7mA18 THR 65 HG23 0.13 0.00 -0.09 -0.04 1.22 1.22 1a7mA18 ASP 66 H 0.09 0.10 0.05 -0.55 8.40 8.09 1a7mA18 ASP 66 HA -0.00 0.26 0.76 -0.75 4.63 4.89 1a7mA18 ASP 66 HB2 -0.01 0.00 0.08 -0.04 2.71 2.74 1a7mA18 ASP 66 HB3 -0.04 0.02 0.15 -0.04 2.70 2.79 1a7mA18 PHE 67 H 0.22 -0.02 -0.21 -0.55 8.34 7.78 1a7mA18 PHE 67 HA -0.32 0.20 0.75 -0.75 4.62 4.49 1a7mA18 PHE 67 HB2 0.07 0.02 0.02 -0.04 3.15 3.22 1a7mA18 PHE 67 HB3 0.04 -0.15 -0.03 -0.04 3.06 2.88 1a7mA18 PHE 67 HD2 0.21 -0.09 -0.09 -0.04 7.28 7.27 1a7mA18 PHE 67 HE2 0.11 0.03 -0.03 -0.04 7.38 7.45 1a7mA18 PHE 67 HZ 0.09 -0.08 0.01 -0.04 7.32 7.30 1a7mA18 PRO 68 HA -0.37 0.11 0.25 -0.51 4.44 3.93 1a7mA18 PRO 68 HB2 -0.25 0.00 0.02 -0.04 2.28 2.01 1a7mA18 PRO 68 HB3 -0.23 0.05 0.05 -0.04 2.02 1.86 1a7mA18 PRO 68 HG2 -0.31 -0.01 0.15 -0.04 2.03 1.83 1a7mA18 PRO 68 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 1a7mA18 PRO 68 HD2 -0.44 0.04 0.20 -0.04 3.68 3.44 1a7mA18 PRO 68 HD3 -0.61 0.17 0.15 -0.04 3.65 3.31 1a7mA18 PRO 69 HA -0.05 0.10 0.37 -0.51 4.44 4.35 1a7mA18 PRO 69 HB2 0.04 0.00 0.13 -0.04 2.28 2.41 1a7mA18 PRO 69 HB3 0.03 0.02 0.12 -0.04 2.02 2.14 1a7mA18 PRO 69 HG2 -0.06 -0.02 0.05 -0.04 2.03 1.95 1a7mA18 PRO 69 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1a7mA18 PRO 69 HD2 -0.20 0.01 0.12 -0.04 3.68 3.56 1a7mA18 PRO 69 HD3 -0.17 0.32 0.19 -0.04 3.65 3.94 1a7mA18 PHE 70 H -0.06 0.53 0.42 -0.55 8.34 8.68 1a7mA18 PHE 70 HA -0.25 -0.04 0.26 -0.75 4.62 3.83 1a7mA18 PHE 70 HB2 0.03 0.09 0.05 -0.04 3.15 3.28 1a7mA18 PHE 70 HB3 0.13 -0.02 0.05 -0.04 3.06 3.18 1a7mA18 PHE 70 HD2 0.06 0.01 -0.59 -0.04 7.28 6.72 1a7mA18 PHE 70 HE2 0.10 0.03 -0.08 -0.04 7.38 7.40 1a7mA18 PHE 70 HZ 0.14 -0.05 0.06 -0.04 7.32 7.43 1a7mA18 HIS 71 H -0.82 0.13 0.05 -0.55 8.41 7.23 1a7mA18 HIS 71 HA 0.17 0.17 0.81 -0.75 4.63 5.03 1a7mA18 HIS 71 HB2 0.01 -0.04 -0.07 -0.04 3.26 3.11 1a7mA18 HIS 71 HB3 0.02 0.16 -0.12 -0.04 3.20 3.23 1a7mA18 HIS 71 HD2 -0.04 0.10 -0.03 -0.04 6.97 6.96 1a7mA18 HIS 71 HE1 -0.11 -0.04 0.04 -0.04 7.75 7.59 1a7mA18 ALA 72 H 0.29 0.27 -0.01 -0.55 8.40 8.41 1a7mA18 ALA 72 HA 0.16 0.01 0.47 -0.75 4.34 4.23 1a7mA18 ALA 72 HB3 0.20 0.05 0.17 -0.04 1.41 1.79 1a7mA18 ASN 73 H 0.10 0.61 0.25 -0.55 8.53 8.95 1a7mA18 ASN 73 HA 0.02 0.20 0.69 -0.75 4.76 4.92 1a7mA18 ASN 73 HB2 -0.10 0.03 -0.04 -0.04 2.88 2.72 1a7mA18 ASN 73 HB3 -0.00 -0.01 0.18 -0.04 2.79 2.91 1a7mA18 ASN 73 HD21 -0.03 -0.05 0.11 -0.04 7.03 7.02 1a7mA18 ASN 73 HD22 -0.05 0.00 0.02 -0.04 7.74 7.67 1a7mA18 GLY 74 H 0.06 0.45 -0.96 -0.55 8.43 7.43 1a7mA18 GLY 74 HA2 0.06 0.04 0.20 -0.51 4.01 3.79 1a7mA18 GLY 74 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 1a7mA18 THR 75 H 0.06 0.07 -0.36 -0.55 8.28 7.50 1a7mA18 THR 75 HA 0.05 0.19 0.95 -0.75 4.39 4.82 1a7mA18 THR 75 HB 0.02 -0.37 0.10 -0.04 4.32 4.03 1a7mA18 THR 75 HG23 0.03 0.05 0.07 -0.04 1.22 1.33 1a7mA18 GLU 76 H 0.08 0.30 0.08 -0.55 8.60 8.52 1a7mA18 GLU 76 HA 0.13 0.12 0.35 -0.75 4.29 4.13 1a7mA18 GLU 76 HB2 0.17 -0.04 0.12 -0.04 2.09 2.30 1a7mA18 GLU 76 HB3 0.14 0.06 0.01 -0.04 1.99 2.16 1a7mA18 GLU 76 HG2 0.07 0.01 0.09 -0.04 2.34 2.47 1a7mA18 GLU 76 HG3 0.05 0.05 0.05 -0.04 2.34 2.45 1a7mA18 LYS 77 H 0.16 0.11 -0.19 -0.55 8.42 7.95 1a7mA18 LYS 77 HA -0.03 0.08 0.35 -0.75 4.32 3.96 1a7mA18 LYS 77 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.92 1a7mA18 LYS 77 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 1a7mA18 LYS 77 HG2 -0.20 0.12 0.12 -0.04 1.46 1.46 1a7mA18 LYS 77 HG3 -0.28 -0.06 0.18 -0.04 1.46 1.26 1a7mA18 LYS 77 HD2 -0.06 -0.05 -0.29 -0.04 1.69 1.26 1a7mA18 LYS 77 HD3 -0.10 0.06 -0.09 -0.04 1.68 1.51 1a7mA18 LYS 77 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 1a7mA18 LYS 77 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.87 1a7mA18 ALA 78 H 0.01 0.13 -0.30 -0.55 8.40 7.70 1a7mA18 ALA 78 HA -0.09 0.09 0.56 -0.75 4.34 4.15 1a7mA18 ALA 78 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1a7mA18 LYS 79 H 0.04 0.72 -0.04 -0.55 8.42 8.58 1a7mA18 LYS 79 HA 0.12 0.03 0.36 -0.75 4.32 4.08 1a7mA18 LYS 79 HB2 0.23 0.04 0.08 -0.04 1.87 2.18 1a7mA18 LYS 79 HB3 0.46 0.01 -0.09 -0.04 1.79 2.13 1a7mA18 LYS 79 HG2 0.24 -0.03 -0.04 -0.04 1.46 1.59 1a7mA18 LYS 79 HG3 0.11 0.01 -0.14 -0.04 1.46 1.40 1a7mA18 LYS 79 HD2 0.18 0.10 0.03 -0.04 1.69 1.96 1a7mA18 LYS 79 HD3 0.12 -0.16 -0.11 -0.04 1.68 1.49 1a7mA18 LYS 79 HE2 0.13 -0.21 -0.23 -0.04 2.99 2.65 1a7mA18 LYS 79 HE3 0.22 0.01 -0.15 -0.04 2.99 3.03 1a7mA18 LEU 80 H 0.11 0.72 -0.10 -0.55 8.37 8.56 1a7mA18 LEU 80 HA 0.06 0.08 0.62 -0.75 4.35 4.35 1a7mA18 LEU 80 HB2 0.05 0.12 0.08 -0.04 1.64 1.84 1a7mA18 LEU 80 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.57 1a7mA18 LEU 80 HG -0.21 -0.02 -0.00 -0.04 1.64 1.36 1a7mA18 LEU 80 HD13 0.16 0.00 -0.16 -0.04 0.93 0.89 1a7mA18 LEU 80 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1a7mA18 VAL 81 H 0.00 0.65 0.05 -0.55 8.24 8.39 1a7mA18 VAL 81 HA 0.03 0.01 0.51 -0.75 4.13 3.92 1a7mA18 VAL 81 HB -0.07 0.06 0.23 -0.04 2.12 2.29 1a7mA18 VAL 81 HG13 -0.07 -0.02 -0.03 -0.04 0.97 0.81 1a7mA18 VAL 81 HG23 -0.14 0.04 0.15 -0.04 0.95 0.95 1a7mA18 GLU 82 H -0.06 0.58 -0.17 -0.55 8.60 8.41 1a7mA18 GLU 82 HA -0.00 0.04 0.45 -0.75 4.29 4.03 1a7mA18 GLU 82 HB2 -0.93 0.15 0.09 -0.04 2.09 1.36 1a7mA18 GLU 82 HB3 -0.20 -0.06 -0.02 -0.04 1.99 1.66 1a7mA18 GLU 82 HG2 -0.40 0.04 0.12 -0.04 2.34 2.06 1a7mA18 GLU 82 HG3 -0.74 -0.13 0.02 -0.04 2.34 1.46 1a7mA18 LEU 83 H 0.39 0.28 -0.48 -0.55 8.37 8.01 1a7mA18 LEU 83 HA 0.38 0.01 0.36 -0.75 4.35 4.34 1a7mA18 LEU 83 HB2 0.63 0.18 0.19 -0.04 1.64 2.61 1a7mA18 LEU 83 HB3 0.22 0.01 0.22 -0.04 1.64 2.04 1a7mA18 LEU 83 HG 0.62 -0.01 -0.05 -0.04 1.64 2.16 1a7mA18 LEU 83 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1a7mA18 LEU 83 HD23 0.09 -0.03 -0.01 -0.04 0.89 0.89 1a7mA18 TYR 84 H 0.23 0.84 -0.06 -0.55 8.29 8.75 1a7mA18 TYR 84 HA 0.02 -0.04 0.30 -0.75 4.56 4.09 1a7mA18 TYR 84 HB2 -0.01 0.11 0.15 -0.04 3.06 3.26 1a7mA18 TYR 84 HB3 0.01 0.07 0.25 -0.04 2.98 3.27 1a7mA18 TYR 84 HD2 0.00 0.05 -0.15 -0.04 7.15 7.01 1a7mA18 TYR 84 HE2 0.00 0.05 -0.17 -0.04 6.85 6.69 1a7mA18 ARG 85 H 0.37 0.60 -0.06 -0.55 8.46 8.81 1a7mA18 ARG 85 HA 0.30 -0.07 0.39 -0.75 4.34 4.21 1a7mA18 ARG 85 HB2 0.14 0.10 0.15 -0.04 1.90 2.25 1a7mA18 ARG 85 HB3 0.14 0.09 0.18 -0.04 1.80 2.17 1a7mA18 ARG 85 HG2 0.12 -0.00 -0.14 -0.04 1.67 1.61 1a7mA18 ARG 85 HG3 0.17 -0.14 -0.00 -0.04 1.67 1.65 1a7mA18 ARG 85 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1a7mA18 ARG 85 HD3 0.05 0.12 0.09 -0.04 3.22 3.43 1a7mA18 MET 86 H 0.23 0.71 -0.21 -0.55 8.47 8.65 1a7mA18 MET 86 HA 0.63 -0.06 0.41 -0.75 4.52 4.74 1a7mA18 MET 86 HB2 0.34 0.01 0.16 -0.04 2.15 2.63 1a7mA18 MET 86 HB3 0.28 0.17 0.31 -0.04 2.03 2.74 1a7mA18 MET 86 HG2 0.57 -0.09 0.02 -0.04 2.63 3.09 1a7mA18 MET 86 HG3 0.43 -0.03 -0.02 -0.04 2.56 2.90 1a7mA18 MET 86 HE3 0.10 -0.03 -0.10 -0.04 2.10 2.02 1a7mA18 VAL 87 H 0.05 0.83 -0.18 -0.55 8.24 8.39 1a7mA18 VAL 87 HA -0.09 -0.03 0.54 -0.75 4.13 3.80 1a7mA18 VAL 87 HB -0.10 0.25 0.11 -0.04 2.12 2.34 1a7mA18 VAL 87 HG13 -0.12 -0.03 -0.09 -0.04 0.97 0.69 1a7mA18 VAL 87 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.87 1a7mA18 ALA 88 H -0.05 0.55 -0.10 -0.55 8.40 8.25 1a7mA18 ALA 88 HA -0.12 0.03 0.58 -0.75 4.34 4.08 1a7mA18 ALA 88 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1a7mA18 TYR 89 H 0.17 0.77 0.19 -0.55 8.29 8.87 1a7mA18 TYR 89 HA 0.05 0.02 0.38 -0.75 4.56 4.25 1a7mA18 TYR 89 HB2 0.06 -0.11 0.05 -0.04 3.06 3.01 1a7mA18 TYR 89 HB3 0.06 0.09 0.07 -0.04 2.98 3.16 1a7mA18 TYR 89 HD2 0.10 -0.01 -0.16 -0.04 7.15 7.04 1a7mA18 TYR 89 HE2 0.26 -0.05 0.05 -0.04 6.85 7.07 1a7mA18 LEU 90 H -0.94 0.37 -0.39 -0.55 8.37 6.87 1a7mA18 LEU 90 HA -0.56 -0.03 0.36 -0.75 4.35 3.36 1a7mA18 LEU 90 HB2 -0.69 0.21 0.24 -0.04 1.64 1.35 1a7mA18 LEU 90 HB3 -0.29 -0.08 0.24 -0.04 1.64 1.47 1a7mA18 LEU 90 HG -0.21 -0.11 -0.33 -0.04 1.64 0.96 1a7mA18 LEU 90 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 1a7mA18 LEU 90 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1a7mA18 SER 91 H -0.18 0.58 -0.27 -0.55 8.46 8.04 1a7mA18 SER 91 HA -0.09 -0.07 0.38 -0.75 4.49 3.97 1a7mA18 SER 91 HB2 -0.08 0.17 0.26 -0.04 3.95 4.26 1a7mA18 SER 91 HB3 -0.05 -0.12 0.02 -0.04 3.93 3.74 1a7mA18 ALA 92 H -0.04 0.50 -0.49 -0.55 8.40 7.82 1a7mA18 ALA 92 HA -0.00 -0.02 0.51 -0.75 4.34 4.08 1a7mA18 ALA 92 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 1a7mA18 SER 93 H 0.01 0.64 0.12 -0.55 8.46 8.68 1a7mA18 SER 93 HA 0.08 -0.06 0.36 -0.75 4.49 4.11 1a7mA18 SER 93 HB2 0.16 0.11 0.13 -0.04 3.95 4.30 1a7mA18 SER 93 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.95 1a7mA18 LEU 94 H -0.07 0.72 -0.42 -0.55 8.37 8.04 1a7mA18 LEU 94 HA -0.10 -0.01 0.44 -0.75 4.35 3.93 1a7mA18 LEU 94 HB2 -0.12 0.11 -0.07 -0.04 1.64 1.52 1a7mA18 LEU 94 HB3 -0.09 0.00 -0.09 -0.04 1.64 1.42 1a7mA18 LEU 94 HG -0.22 -0.06 -0.04 -0.04 1.64 1.28 1a7mA18 LEU 94 HD13 -0.30 -0.01 -0.14 -0.04 0.93 0.45 1a7mA18 LEU 94 HD23 -0.25 0.00 -0.11 -0.04 0.89 0.48 1a7mA18 THR 95 H -0.04 0.73 0.06 -0.55 8.28 8.48 1a7mA18 THR 95 HA -0.01 -0.05 0.36 -0.75 4.39 3.94 1a7mA18 THR 95 HB -0.01 0.07 0.25 -0.04 4.32 4.59 1a7mA18 THR 95 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 1a7mA18 ASN 96 H 0.00 0.72 -0.12 -0.55 8.53 8.58 1a7mA18 ASN 96 HA 0.01 -0.02 0.35 -0.75 4.76 4.35 1a7mA18 ASN 96 HB2 0.03 0.10 0.10 -0.04 2.88 3.06 1a7mA18 ASN 96 HB3 0.03 -0.04 -0.00 -0.04 2.79 2.73 1a7mA18 ASN 96 HD21 0.04 0.22 -0.28 -0.04 7.03 6.97 1a7mA18 ASN 96 HD22 0.04 -0.09 -0.06 -0.04 7.74 7.58 1a7mA18 ILE 97 H 0.01 0.41 -0.18 -0.55 8.25 7.94 1a7mA18 ILE 97 HA 0.03 -0.00 0.31 -0.75 4.18 3.77 1a7mA18 ILE 97 HB 0.02 -0.01 0.01 -0.04 1.89 1.87 1a7mA18 ILE 97 HG12 0.12 -0.01 -0.25 -0.04 1.49 1.32 1a7mA18 ILE 97 HG13 0.05 0.00 -0.05 -0.04 1.21 1.18 1a7mA18 ILE 97 HG23 0.00 0.05 0.09 -0.04 0.93 1.04 1a7mA18 ILE 97 HD13 0.16 -0.00 -0.09 -0.04 0.88 0.91 1a7mA18 THR 98 H 0.02 0.60 -0.23 -0.55 8.28 8.12 1a7mA18 THR 98 HA 0.09 -0.10 0.35 -0.75 4.39 3.97 1a7mA18 THR 98 HB -0.01 0.29 0.17 -0.04 4.32 4.73 1a7mA18 THR 98 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.16 1a7mA18 ARG 99 H -0.02 0.54 -0.31 -0.55 8.46 8.12 1a7mA18 ARG 99 HA -0.10 -0.02 0.45 -0.75 4.34 3.92 1a7mA18 ARG 99 HB2 -0.03 0.12 0.19 -0.04 1.90 2.14 1a7mA18 ARG 99 HB3 -0.01 -0.02 0.19 -0.04 1.80 1.92 1a7mA18 ARG 99 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.59 1a7mA18 ARG 99 HG3 -0.04 -0.04 0.00 -0.04 1.67 1.55 1a7mA18 ARG 99 HD2 -0.08 -0.03 0.02 -0.04 3.22 3.09 1a7mA18 ARG 99 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 1a7mA18 ASP 100 H 0.00 0.44 0.12 -0.55 8.40 8.41 1a7mA18 ASP 100 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 1a7mA18 ASP 100 HB2 0.02 0.05 0.14 -0.04 2.71 2.89 1a7mA18 ASP 100 HB3 0.02 0.00 0.15 -0.04 2.70 2.82 1a7mA18 GLN 101 H 0.02 0.56 -0.65 -0.55 8.47 7.86 1a7mA18 GLN 101 HA 0.01 0.06 0.59 -0.75 4.36 4.27 1a7mA18 GLN 101 HB2 0.09 0.13 0.12 -0.04 2.15 2.45 1a7mA18 GLN 101 HB3 0.04 -0.11 -0.05 -0.04 2.02 1.86 1a7mA18 GLN 101 HG2 0.05 0.15 -0.22 -0.04 2.40 2.33 1a7mA18 GLN 101 HG3 0.09 -0.08 -0.16 -0.04 2.39 2.20 1a7mA18 GLN 101 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1a7mA18 GLN 101 HE22 -0.06 -0.03 0.08 -0.04 7.69 7.64 1a7mA18 LYS 102 H 0.04 0.71 0.13 -0.55 8.42 8.75 1a7mA18 LYS 102 HA 0.12 -0.06 0.27 -0.75 4.32 3.90 1a7mA18 LYS 102 HB2 0.13 -0.06 0.13 -0.04 1.87 2.02 1a7mA18 LYS 102 HB3 -0.06 0.07 0.21 -0.04 1.79 1.96 1a7mA18 LYS 102 HG2 -0.11 0.27 0.23 -0.04 1.46 1.80 1a7mA18 LYS 102 HG3 -0.05 -0.02 -0.25 -0.04 1.46 1.10 1a7mA18 LYS 102 HD2 -0.14 -0.04 -0.01 -0.04 1.69 1.46 1a7mA18 LYS 102 HD3 -0.15 -0.04 -0.00 -0.04 1.68 1.45 1a7mA18 LYS 102 HE2 -1.22 0.05 -0.02 -0.04 2.99 1.76 1a7mA18 LYS 102 HE3 -0.36 -0.03 -0.05 -0.04 2.99 2.50 1a7mA18 VAL 103 H 0.00 0.28 -0.66 -0.55 8.24 7.31 1a7mA18 VAL 103 HA 0.00 0.10 0.68 -0.75 4.13 4.16 1a7mA18 VAL 103 HB -0.00 0.04 0.06 -0.04 2.12 2.17 1a7mA18 VAL 103 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.84 1a7mA18 VAL 103 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.87 1a7mA18 LEU 104 H 0.01 0.38 -0.12 -0.55 8.37 8.08 1a7mA18 LEU 104 HA 0.00 -0.05 0.49 -0.75 4.35 4.05 1a7mA18 LEU 104 HB2 0.01 0.08 0.28 -0.04 1.64 1.96 1a7mA18 LEU 104 HB3 0.00 -0.06 0.33 -0.04 1.64 1.88 1a7mA18 LEU 104 HG -0.00 -0.02 -0.15 -0.04 1.64 1.43 1a7mA18 LEU 104 HD13 0.00 -0.02 0.11 -0.04 0.93 0.98 1a7mA18 LEU 104 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 1a7mA18 ASN 105 H 0.01 0.69 -0.02 -0.55 8.53 8.66 1a7mA18 ASN 105 HA -0.00 0.29 0.93 -0.75 4.76 5.22 1a7mA18 ASN 105 HB2 -0.02 0.04 0.05 -0.04 2.88 2.92 1a7mA18 ASN 105 HB3 -0.02 -0.42 0.11 -0.04 2.79 2.42 1a7mA18 ASN 105 HD21 -0.02 0.57 0.21 -0.04 7.03 7.74 1a7mA18 ASN 105 HD22 -0.01 -0.03 0.07 -0.04 7.74 7.74 1a7mA18 PRO 106 HA 0.00 0.15 0.39 -0.51 4.44 4.47 1a7mA18 PRO 106 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 1a7mA18 PRO 106 HB3 -0.00 0.06 0.15 -0.04 2.02 2.19 1a7mA18 PRO 106 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 1a7mA18 PRO 106 HG3 -0.01 0.07 0.12 -0.04 2.03 2.17 1a7mA18 PRO 106 HD2 -0.01 0.15 0.32 -0.04 3.68 4.11 1a7mA18 PRO 106 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 1a7mA18 SER 107 H -0.01 0.09 -0.28 -0.55 8.46 7.70 1a7mA18 SER 107 HA -0.03 0.18 0.77 -0.75 4.49 4.67 1a7mA18 SER 107 HB2 -0.04 0.03 0.01 -0.04 3.95 3.91 1a7mA18 SER 107 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 1a7mA18 ALA 108 H -0.02 0.03 -0.10 -0.55 8.40 7.76 1a7mA18 ALA 108 HA -0.04 0.01 0.41 -0.75 4.34 3.97 1a7mA18 ALA 108 HB3 -0.01 0.08 0.06 -0.04 1.41 1.50 1a7mA18 VAL 109 H 0.02 0.51 -0.49 -0.55 8.24 7.73 1a7mA18 VAL 109 HA 0.23 -0.02 0.34 -0.75 4.13 3.93 1a7mA18 VAL 109 HB 0.04 0.18 0.08 -0.04 2.12 2.38 1a7mA18 VAL 109 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 1a7mA18 VAL 109 HG23 0.08 -0.02 0.03 -0.04 0.95 1.00 1a7mA18 SER 110 H -0.05 0.47 -0.60 -0.55 8.46 7.74 1a7mA18 SER 110 HA -0.18 0.02 0.52 -0.75 4.49 4.10 1a7mA18 SER 110 HB2 -0.06 0.13 0.16 -0.04 3.95 4.13 1a7mA18 SER 110 HB3 -0.07 -0.07 0.06 -0.04 3.93 3.81 1a7mA18 LEU 111 H -0.06 0.27 0.02 -0.55 8.37 8.05 1a7mA18 LEU 111 HA -0.02 0.01 0.38 -0.75 4.35 3.97 1a7mA18 LEU 111 HB2 -0.06 0.03 0.23 -0.04 1.64 1.79 1a7mA18 LEU 111 HB3 -0.01 0.08 0.27 -0.04 1.64 1.94 1a7mA18 LEU 111 HG 0.15 -0.07 0.02 -0.04 1.64 1.70 1a7mA18 LEU 111 HD13 -0.29 0.06 -0.00 -0.04 0.93 0.65 1a7mA18 LEU 111 HD23 0.19 -0.04 -0.39 -0.04 0.89 0.61 1a7mA18 HIS 112 H 0.05 0.68 -0.12 -0.55 8.41 8.47 1a7mA18 HIS 112 HA 0.02 -0.07 0.37 -0.75 4.63 4.19 1a7mA18 HIS 112 HB2 0.01 -0.01 0.18 -0.04 3.26 3.39 1a7mA18 HIS 112 HB3 0.00 0.02 0.11 -0.04 3.20 3.29 1a7mA18 HIS 112 HD2 -0.00 -0.14 0.18 -0.04 6.97 6.96 1a7mA18 HIS 112 HE1 -0.00 -0.07 -0.04 -0.04 7.75 7.60 1a7mA18 SER 113 H -0.71 0.42 -0.34 -0.55 8.46 7.29 1a7mA18 SER 113 HA -0.16 -0.05 0.38 -0.75 4.49 3.90 1a7mA18 SER 113 HB2 -0.17 0.12 0.19 -0.04 3.95 4.05 1a7mA18 SER 113 HB3 -0.14 -0.10 0.08 -0.04 3.93 3.73 1a7mA18 LYS 114 H -0.08 0.56 -0.20 -0.55 8.42 8.15 1a7mA18 LYS 114 HA -0.02 -0.03 0.45 -0.75 4.32 3.97 1a7mA18 LYS 114 HB2 -0.00 0.15 0.17 -0.04 1.87 2.14 1a7mA18 LYS 114 HB3 -0.01 -0.10 0.02 -0.04 1.79 1.66 1a7mA18 LYS 114 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 1a7mA18 LYS 114 HG3 -0.05 0.24 0.08 -0.04 1.46 1.69 1a7mA18 LYS 114 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1a7mA18 LYS 114 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 1a7mA18 LYS 114 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1a7mA18 LYS 114 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.90 1a7mA18 LEU 115 H 0.01 0.49 -0.01 -0.55 8.37 8.32 1a7mA18 LEU 115 HA -0.04 -0.07 0.29 -0.75 4.35 3.77 1a7mA18 LEU 115 HB2 0.07 0.19 0.19 -0.04 1.64 2.05 1a7mA18 LEU 115 HB3 0.00 -0.03 -0.10 -0.04 1.64 1.48 1a7mA18 LEU 115 HG 0.09 -0.04 -0.07 -0.04 1.64 1.58 1a7mA18 LEU 115 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 1a7mA18 LEU 115 HD23 0.04 0.07 -0.06 -0.04 0.89 0.89 1a7mA18 ASN 116 H 0.07 0.74 -0.29 -0.55 8.53 8.50 1a7mA18 ASN 116 HA 0.03 -0.06 0.37 -0.75 4.76 4.34 1a7mA18 ASN 116 HB2 0.05 0.25 0.20 -0.04 2.88 3.34 1a7mA18 ASN 116 HB3 0.04 -0.09 0.01 -0.04 2.79 2.71 1a7mA18 ASN 116 HD21 0.05 -0.04 0.01 -0.04 7.03 7.01 1a7mA18 ASN 116 HD22 0.06 -0.01 -0.03 -0.04 7.74 7.72 1a7mA18 ALA 117 H 0.01 0.51 -0.03 -0.55 8.40 8.34 1a7mA18 ALA 117 HA 0.00 -0.05 0.41 -0.75 4.34 3.95 1a7mA18 ALA 117 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 1a7mA18 THR 118 H -0.01 0.55 -0.05 -0.55 8.28 8.22 1a7mA18 THR 118 HA 0.01 -0.05 0.32 -0.75 4.39 3.91 1a7mA18 THR 118 HB -0.06 -0.02 -0.13 -0.04 4.32 4.07 1a7mA18 THR 118 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1a7mA18 ILE 119 H -0.02 0.76 -0.31 -0.55 8.25 8.13 1a7mA18 ILE 119 HA -0.04 0.00 0.52 -0.75 4.18 3.91 1a7mA18 ILE 119 HB -0.01 0.14 0.25 -0.04 1.89 2.23 1a7mA18 ILE 119 HG12 -0.05 -0.01 0.05 -0.04 1.49 1.44 1a7mA18 ILE 119 HG13 -0.05 0.04 -0.00 -0.04 1.21 1.16 1a7mA18 ILE 119 HG23 -0.02 -0.03 -0.01 -0.04 0.93 0.82 1a7mA18 ILE 119 HD13 -0.01 -0.02 -0.34 -0.04 0.88 0.46 1a7mA18 ASP 120 H -0.01 0.55 0.15 -0.55 8.40 8.55 1a7mA18 ASP 120 HA -0.01 -0.03 0.39 -0.75 4.63 4.23 1a7mA18 ASP 120 HB2 0.00 0.15 0.20 -0.04 2.71 3.03 1a7mA18 ASP 120 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 1a7mA18 VAL 121 H 0.00 0.70 -0.07 -0.55 8.24 8.32 1a7mA18 VAL 121 HA 0.01 -0.04 0.34 -0.75 4.13 3.69 1a7mA18 VAL 121 HB 0.01 0.10 0.07 -0.04 2.12 2.25 1a7mA18 VAL 121 HG13 0.01 0.01 -0.11 -0.04 0.97 0.85 1a7mA18 VAL 121 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 1a7mA18 MET 122 H -0.01 0.47 -0.50 -0.55 8.47 7.88 1a7mA18 MET 122 HA -0.01 -0.03 0.57 -0.75 4.52 4.29 1a7mA18 MET 122 HB2 -0.02 0.31 0.37 -0.04 2.15 2.76 1a7mA18 MET 122 HB3 -0.06 -0.07 0.03 -0.04 2.03 1.89 1a7mA18 MET 122 HG2 0.02 -0.12 0.04 -0.04 2.63 2.54 1a7mA18 MET 122 HG3 0.03 0.12 0.09 -0.04 2.56 2.77 1a7mA18 MET 122 HE3 0.03 -0.02 -0.12 -0.04 2.10 1.95 1a7mA18 ARG 123 H -0.03 0.76 0.16 -0.55 8.46 8.79 1a7mA18 ARG 123 HA -0.08 -0.03 0.36 -0.75 4.34 3.83 1a7mA18 ARG 123 HB2 -0.01 0.08 0.13 -0.04 1.90 2.06 1a7mA18 ARG 123 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 1a7mA18 ARG 123 HG2 -0.05 -0.02 0.06 -0.04 1.67 1.61 1a7mA18 ARG 123 HG3 -0.03 0.24 -0.15 -0.04 1.67 1.69 1a7mA18 ARG 123 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1a7mA18 ARG 123 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1a7mA18 GLY 124 H -0.01 0.60 -0.54 -0.55 8.43 7.94 1a7mA18 GLY 124 HA2 0.04 0.00 0.42 -0.51 4.01 3.96 1a7mA18 GLY 124 HA3 0.02 0.07 0.25 -0.51 4.01 3.84 1a7mA18 LEU 125 H -0.00 0.46 -0.05 -0.55 8.37 8.23 1a7mA18 LEU 125 HA 0.01 -0.09 0.39 -0.75 4.35 3.91 1a7mA18 LEU 125 HB2 -0.02 -0.12 0.11 -0.04 1.64 1.57 1a7mA18 LEU 125 HB3 -0.01 0.18 0.25 -0.04 1.64 2.02 1a7mA18 LEU 125 HG -0.09 0.10 0.08 -0.04 1.64 1.69 1a7mA18 LEU 125 HD13 -0.13 -0.04 -0.26 -0.04 0.93 0.46 1a7mA18 LEU 125 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1a7mA18 LEU 126 H -0.09 0.78 -0.15 -0.55 8.37 8.36 1a7mA18 LEU 126 HA -0.07 -0.05 0.37 -0.75 4.35 3.85 1a7mA18 LEU 126 HB2 -0.16 0.18 0.15 -0.04 1.64 1.76 1a7mA18 LEU 126 HB3 -0.50 -0.05 -0.04 -0.04 1.64 1.01 1a7mA18 LEU 126 HG -0.28 0.12 -0.21 -0.04 1.64 1.23 1a7mA18 LEU 126 HD13 -1.00 -0.01 -0.21 -0.04 0.93 -0.33 1a7mA18 LEU 126 HD23 -0.58 -0.03 -0.03 -0.04 0.89 0.21 1a7mA18 SER 127 H 0.03 0.72 -0.14 -0.55 8.46 8.52 1a7mA18 SER 127 HA 0.10 -0.04 0.31 -0.75 4.49 4.11 1a7mA18 SER 127 HB2 0.06 0.14 0.23 -0.04 3.95 4.34 1a7mA18 SER 127 HB3 0.04 -0.07 0.04 -0.04 3.93 3.90 1a7mA18 ASN 128 H 0.05 0.73 -0.20 -0.55 8.53 8.57 1a7mA18 ASN 128 HA -0.06 -0.08 0.37 -0.75 4.76 4.23 1a7mA18 ASN 128 HB2 0.02 0.23 0.21 -0.04 2.88 3.30 1a7mA18 ASN 128 HB3 0.04 -0.16 0.00 -0.04 2.79 2.64 1a7mA18 ASN 128 HD21 0.07 0.36 -0.42 -0.04 7.03 7.00 1a7mA18 ASN 128 HD22 0.12 -0.10 -0.17 -0.04 7.74 7.54 1a7mA18 VAL 129 H 0.06 0.65 -0.11 -0.55 8.24 8.30 1a7mA18 VAL 129 HA 0.01 -0.08 0.45 -0.75 4.13 3.76 1a7mA18 VAL 129 HB 0.28 0.13 0.27 -0.04 2.12 2.75 1a7mA18 VAL 129 HG13 0.04 0.01 -0.18 -0.04 0.97 0.81 1a7mA18 VAL 129 HG23 -0.06 -0.02 0.02 -0.04 0.95 0.84 1a7mA18 LEU 130 H 0.15 0.66 0.09 -0.55 8.37 8.72 1a7mA18 LEU 130 HA -0.09 0.36 0.35 -0.75 4.35 4.21 1a7mA18 LEU 130 HB2 0.13 0.12 0.03 -0.04 1.64 1.87 1a7mA18 LEU 130 HB3 -0.01 -0.07 -0.06 -0.04 1.64 1.45 1a7mA18 LEU 130 HG -0.33 -0.07 -0.02 -0.04 1.64 1.19 1a7mA18 LEU 130 HD13 -0.14 -0.07 0.05 -0.04 0.93 0.72 1a7mA18 LEU 130 HD23 -0.63 0.09 0.05 -0.04 0.89 0.36 1a7mA18 CYS 131 H -0.01 0.30 -0.82 -0.55 8.50 7.42 1a7mA18 CYS 131 HA -0.04 0.28 0.61 -0.75 4.58 4.68 1a7mA18 CYS 131 HB2 -0.12 0.13 0.11 -0.04 2.97 3.05 1a7mA18 CYS 131 HB3 -0.14 -0.15 -0.02 -0.04 2.97 2.62 1a7mA18 ARG 132 H -0.01 0.46 -0.00 -0.55 8.46 8.35 1a7mA18 ARG 132 HA 0.03 0.05 0.50 -0.75 4.34 4.16 1a7mA18 ARG 132 HB2 0.02 -0.10 0.07 -0.04 1.90 1.84 1a7mA18 ARG 132 HB3 0.04 0.10 0.25 -0.04 1.80 2.14 1a7mA18 ARG 132 HG2 0.05 -0.10 -0.02 -0.04 1.67 1.56 1a7mA18 ARG 132 HG3 0.14 -0.03 -0.21 -0.04 1.67 1.52 1a7mA18 ARG 132 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1a7mA18 ARG 132 HD3 -0.02 -0.07 -0.03 -0.04 3.22 3.05 1a7mA18 LEU 133 H 0.03 0.75 0.15 -0.55 8.37 8.76 1a7mA18 LEU 133 HA 0.10 0.10 0.87 -0.75 4.35 4.66 1a7mA18 LEU 133 HB2 -0.39 -0.24 -0.19 -0.04 1.64 0.78 1a7mA18 LEU 133 HB3 0.32 0.00 -0.20 -0.04 1.64 1.72 1a7mA18 LEU 133 HG -0.03 0.19 -0.03 -0.04 1.64 1.73 1a7mA18 LEU 133 HD13 -0.18 0.05 -0.47 -0.04 0.93 0.29 1a7mA18 LEU 133 HD23 0.07 -0.04 -0.10 -0.04 0.89 0.78 1a7mA18 CYS 134 H -0.10 0.00 -0.01 -0.55 8.50 7.85 1a7mA18 CYS 134 HA -0.15 0.23 0.61 -0.75 4.58 4.52 1a7mA18 CYS 134 HB2 -0.15 -0.03 -0.22 -0.04 2.97 2.52 1a7mA18 CYS 134 HB3 -0.09 0.07 -0.13 -0.04 2.97 2.79 1a7mA18 ASN 135 H -0.21 -0.12 -0.02 -0.55 8.53 7.63 1a7mA18 ASN 135 HA -0.20 0.29 0.89 -0.75 4.76 4.98 1a7mA18 ASN 135 HB2 -0.21 0.38 0.24 -0.04 2.88 3.25 1a7mA18 ASN 135 HB3 -0.20 -0.13 0.09 -0.04 2.79 2.51 1a7mA18 ASN 135 HD21 -0.10 0.22 0.14 -0.04 7.03 7.24 1a7mA18 ASN 135 HD22 -0.08 -0.04 0.06 -0.04 7.74 7.64 1a7mA18 LYS 136 H -0.26 -0.07 -0.03 -0.55 8.42 7.52 1a7mA18 LYS 136 HA -0.82 0.20 0.67 -0.75 4.32 3.62 1a7mA18 LYS 136 HB2 -0.12 0.01 0.07 -0.04 1.87 1.79 1a7mA18 LYS 136 HB3 -0.13 0.05 0.13 -0.04 1.79 1.80 1a7mA18 LYS 136 HG2 -0.17 0.18 -0.33 -0.04 1.46 1.09 1a7mA18 LYS 136 HG3 -0.17 -0.13 -0.43 -0.04 1.46 0.68 1a7mA18 LYS 136 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.57 1a7mA18 LYS 136 HD3 -0.08 0.05 -0.07 -0.04 1.68 1.54 1a7mA18 LYS 136 HE2 -0.10 -0.02 -0.04 -0.04 2.99 2.79 1a7mA18 LYS 136 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1a7mA18 TYR 137 H -0.52 0.10 -0.19 -0.55 8.29 7.13 1a7mA18 TYR 137 HA -0.02 0.18 0.53 -0.75 4.56 4.49 1a7mA18 TYR 137 HB2 -0.01 0.10 0.18 -0.04 3.06 3.29 1a7mA18 TYR 137 HB3 -0.01 0.16 0.08 -0.04 2.98 3.17 1a7mA18 TYR 137 HD2 -0.02 0.20 -0.14 -0.04 7.15 7.15 1a7mA18 TYR 137 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.73 1a7mA18 ARG 138 H 0.08 0.79 -0.04 -0.55 8.46 8.74 1a7mA18 ARG 138 HA 0.04 0.21 0.78 -0.75 4.34 4.61 1a7mA18 ARG 138 HB2 0.04 0.02 0.18 -0.04 1.90 2.10 1a7mA18 ARG 138 HB3 0.08 0.03 0.05 -0.04 1.80 1.92 1a7mA18 ARG 138 HG2 0.05 0.13 0.14 -0.04 1.67 1.95 1a7mA18 ARG 138 HG3 0.02 -0.02 0.16 -0.04 1.67 1.80 1a7mA18 ARG 138 HD2 0.06 -0.03 0.08 -0.04 3.22 3.29 1a7mA18 ARG 138 HD3 0.05 -0.01 0.08 -0.04 3.22 3.29 1a7mA18 VAL 139 H -0.06 0.01 -0.25 -0.55 8.24 7.39 1a7mA18 VAL 139 HA -0.09 0.31 0.97 -0.75 4.13 4.57 1a7mA18 VAL 139 HB -0.16 0.02 -0.09 -0.04 2.12 1.86 1a7mA18 VAL 139 HG13 -0.22 0.02 0.06 -0.04 0.97 0.79 1a7mA18 VAL 139 HG23 -0.40 0.02 -0.04 -0.04 0.95 0.49 1a7mA18 GLY 140 H -0.11 -0.07 0.06 -0.55 8.43 7.76 1a7mA18 GLY 140 HA2 -0.01 0.14 0.41 -0.51 4.01 4.04 1a7mA18 GLY 140 HA3 0.05 0.26 0.83 -0.51 4.01 4.64 1a7mA18 HIS 141 H -0.57 0.22 -0.14 -0.55 8.41 7.38 1a7mA18 HIS 141 HA -0.06 0.05 0.85 -0.75 4.63 4.71 1a7mA18 HIS 141 HB2 -0.05 -0.04 -0.07 -0.04 3.26 3.06 1a7mA18 HIS 141 HB3 -0.04 0.19 -0.06 -0.04 3.20 3.25 1a7mA18 HIS 141 HD2 -0.04 0.03 -0.21 -0.04 6.97 6.71 1a7mA18 HIS 141 HE1 -0.02 0.07 -0.03 -0.04 7.75 7.72 1a7mA18 VAL 142 H -0.04 0.08 0.09 -0.55 8.24 7.82 1a7mA18 VAL 142 HA -0.16 0.09 0.44 -0.75 4.13 3.76 1a7mA18 VAL 142 HB -0.27 0.16 -0.05 -0.04 2.12 1.92 1a7mA18 VAL 142 HG13 -0.30 -0.02 0.01 -0.04 0.97 0.62 1a7mA18 VAL 142 HG23 -0.29 0.04 -0.06 -0.04 0.95 0.59 1a7mA18 ASP 143 H -0.03 -0.11 0.02 -0.55 8.40 7.73 1a7mA18 ASP 143 HA 0.02 -0.08 0.31 -0.75 4.63 4.13 1a7mA18 ASP 143 HB2 0.01 0.26 0.24 -0.04 2.71 3.18 1a7mA18 ASP 143 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 1a7mA18 VAL 144 H 0.03 0.08 -0.01 -0.55 8.24 7.79 1a7mA18 VAL 144 HA 0.07 0.23 0.72 -0.75 4.13 4.39 1a7mA18 VAL 144 HB 0.10 -0.00 0.13 -0.04 2.12 2.30 1a7mA18 VAL 144 HG13 0.16 -0.00 -0.04 -0.04 0.97 1.05 1a7mA18 VAL 144 HG23 0.19 -0.01 -0.24 -0.04 0.95 0.84 1a7mA18 PRO 145 HA 0.02 0.10 0.60 -0.51 4.44 4.65 1a7mA18 PRO 145 HB2 -0.00 0.07 0.01 -0.04 2.28 2.31 1a7mA18 PRO 145 HB3 0.00 -0.01 0.07 -0.04 2.02 2.03 1a7mA18 PRO 145 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1a7mA18 PRO 145 HG3 -0.00 0.03 0.01 -0.04 2.03 2.02 1a7mA18 PRO 145 HD2 0.02 0.25 -0.15 -0.04 3.68 3.76 1a7mA18 PRO 145 HD3 0.01 0.01 -0.13 -0.04 3.65 3.50 1a7mA18 PRO 146 HA 0.05 0.05 0.38 -0.51 4.44 4.41 1a7mA18 PRO 146 HB2 0.08 -0.00 0.01 -0.04 2.28 2.32 1a7mA18 PRO 146 HB3 0.10 0.03 0.06 -0.04 2.02 2.17 1a7mA18 PRO 146 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1a7mA18 PRO 146 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 1a7mA18 PRO 146 HD2 0.02 0.03 0.24 -0.04 3.68 3.94 1a7mA18 PRO 146 HD3 0.04 0.36 0.38 -0.04 3.65 4.40 1a7mA18 VAL 147 H -0.04 0.11 0.04 -0.55 8.24 7.81 1a7mA18 VAL 147 HA -0.04 0.18 0.74 -0.75 4.13 4.25 1a7mA18 VAL 147 HB -0.12 0.07 0.20 -0.04 2.12 2.23 1a7mA18 VAL 147 HG13 -0.07 -0.03 0.02 -0.04 0.97 0.85 1a7mA18 VAL 147 HG23 -0.06 0.04 -0.25 -0.04 0.95 0.65 1a7mA18 PRO 148 HA -0.28 0.13 0.48 -0.51 4.44 4.26 1a7mA18 PRO 148 HB2 0.04 0.01 0.16 -0.04 2.28 2.45 1a7mA18 PRO 148 HB3 0.09 0.03 0.03 -0.04 2.02 2.13 1a7mA18 PRO 148 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1a7mA18 PRO 148 HG3 0.03 0.05 0.00 -0.04 2.03 2.08 1a7mA18 PRO 148 HD2 -0.03 0.13 -0.02 -0.04 3.68 3.72 1a7mA18 PRO 148 HD3 0.00 0.14 -0.35 -0.04 3.65 3.40 1a7mA18 ASP 149 H -0.29 0.52 -0.10 -0.55 8.40 7.99 1a7mA18 ASP 149 HA -0.11 0.16 0.75 -0.75 4.63 4.68 1a7mA18 ASP 149 HB2 -0.09 0.09 0.10 -0.04 2.71 2.77 1a7mA18 ASP 149 HB3 -0.05 -0.02 0.08 -0.04 2.70 2.67 1a7mA18 HIS 150 H -0.20 0.33 -0.20 -0.55 8.41 7.80 1a7mA18 HIS 150 HA 0.04 0.16 0.72 -0.75 4.63 4.80 1a7mA18 HIS 150 HB2 0.06 0.02 0.14 -0.04 3.26 3.45 1a7mA18 HIS 150 HB3 0.06 -0.02 0.16 -0.04 3.20 3.36 1a7mA18 HIS 150 HD2 0.06 0.04 -0.04 -0.04 6.97 6.98 1a7mA18 HIS 150 HE1 0.14 0.02 -0.06 -0.04 7.75 7.82 1a7mA18 SER 151 H 0.03 0.21 -0.69 -0.55 8.46 7.47 1a7mA18 SER 151 HA 0.08 0.15 0.49 -0.75 4.49 4.45 1a7mA18 SER 151 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 1a7mA18 SER 151 HB3 0.04 0.02 -0.00 -0.04 3.93 3.94 1a7mA18 ASP 152 H 0.06 0.20 -0.48 -0.55 8.40 7.64 1a7mA18 ASP 152 HA 0.01 0.18 0.67 -0.75 4.63 4.73 1a7mA18 ASP 152 HB2 -0.02 0.03 0.03 -0.04 2.71 2.71 1a7mA18 ASP 152 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 1a7mA18 LYS 153 H 0.06 0.21 0.01 -0.55 8.42 8.15 1a7mA18 LYS 153 HA -0.01 0.16 0.69 -0.75 4.32 4.41 1a7mA18 LYS 153 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 1a7mA18 LYS 153 HB3 -0.69 -0.07 0.05 -0.04 1.79 1.04 1a7mA18 LYS 153 HG2 -0.36 0.12 0.01 -0.04 1.46 1.19 1a7mA18 LYS 153 HG3 -0.15 -0.08 -0.65 -0.04 1.46 0.54 1a7mA18 LYS 153 HD2 -0.20 0.05 0.01 -0.04 1.69 1.51 1a7mA18 LYS 153 HD3 -0.83 -0.06 -0.01 -0.04 1.68 0.74 1a7mA18 LYS 153 HE2 -0.15 -0.00 -0.03 -0.04 2.99 2.77 1a7mA18 LYS 153 HE3 -0.19 0.16 0.02 -0.04 2.99 2.94 1a7mA18 GLU 154 H 0.28 0.18 0.11 -0.55 8.60 8.64 1a7mA18 GLU 154 HA 0.15 0.22 0.59 -0.75 4.29 4.50 1a7mA18 GLU 154 HB2 0.10 0.08 -0.00 -0.04 2.09 2.22 1a7mA18 GLU 154 HB3 0.10 0.10 0.01 -0.04 1.99 2.16 1a7mA18 GLU 154 HG2 0.09 0.10 0.04 -0.04 2.34 2.53 1a7mA18 GLU 154 HG3 0.13 0.05 0.07 -0.04 2.34 2.54 1a7mA18 VAL 155 H 0.17 0.16 0.15 -0.55 8.24 8.17 1a7mA18 VAL 155 HA 0.00 0.15 0.40 -0.75 4.13 3.93 1a7mA18 VAL 155 HB -0.22 0.10 0.09 -0.04 2.12 2.05 1a7mA18 VAL 155 HG13 -0.04 0.01 0.07 -0.04 0.97 0.96 1a7mA18 VAL 155 HG23 -0.69 -0.00 -0.03 -0.04 0.95 0.19 1a7mA18 PHE 156 H 0.38 -0.16 -0.84 -0.55 8.34 7.17 1a7mA18 PHE 156 HA 0.30 0.23 0.55 -0.75 4.62 4.94 1a7mA18 PHE 156 HB2 0.14 -0.10 -0.05 -0.04 3.15 3.09 1a7mA18 PHE 156 HB3 0.31 0.08 -0.05 -0.04 3.06 3.37 1a7mA18 PHE 156 HD2 -0.17 -0.12 -0.07 -0.04 7.28 6.88 1a7mA18 PHE 156 HE2 -0.09 0.01 0.00 -0.04 7.38 7.26 1a7mA18 PHE 156 HZ -0.05 0.04 -0.01 -0.04 7.32 7.27 1a7mA18 GLN 157 H 0.34 0.22 -0.20 -0.55 8.47 8.29 1a7mA18 GLN 157 HA 0.16 -0.07 0.27 -0.75 4.36 3.97 1a7mA18 GLN 157 HB2 0.14 -0.06 0.13 -0.04 2.15 2.32 1a7mA18 GLN 157 HB3 0.16 0.12 0.34 -0.04 2.02 2.60 1a7mA18 GLN 157 HG2 0.13 -0.01 0.17 -0.04 2.40 2.64 1a7mA18 GLN 157 HG3 0.16 -0.06 0.44 -0.04 2.39 2.88 1a7mA18 GLN 157 HE21 0.10 -0.01 -0.12 -0.04 6.97 6.90 1a7mA18 GLN 157 HE22 0.14 -0.01 -0.11 -0.04 7.69 7.67 1a7mA18 LYS 158 H 0.14 0.48 -0.37 -0.55 8.42 8.10 1a7mA18 LYS 158 HA 0.07 0.04 0.38 -0.75 4.32 4.05 1a7mA18 LYS 158 HB2 0.07 0.05 0.08 -0.04 1.87 2.03 1a7mA18 LYS 158 HB3 0.05 0.07 -0.05 -0.04 1.79 1.82 1a7mA18 LYS 158 HG2 0.04 0.03 0.15 -0.04 1.46 1.63 1a7mA18 LYS 158 HG3 0.05 -0.04 0.07 -0.04 1.46 1.51 1a7mA18 LYS 158 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1a7mA18 LYS 158 HD3 0.02 0.03 0.02 -0.04 1.68 1.72 1a7mA18 LYS 158 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1a7mA18 LYS 158 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 1a7mA18 LYS 159 H 0.11 0.41 -0.55 -0.55 8.42 7.84 1a7mA18 LYS 159 HA 0.00 0.18 0.83 -0.75 4.32 4.59 1a7mA18 LYS 159 HB2 0.08 -0.00 0.07 -0.04 1.87 1.97 1a7mA18 LYS 159 HB3 -0.03 -0.03 0.09 -0.04 1.79 1.78 1a7mA18 LYS 159 HG2 0.03 0.05 -0.18 -0.04 1.46 1.32 1a7mA18 LYS 159 HG3 0.08 0.08 -0.06 -0.04 1.46 1.51 1a7mA18 LYS 159 HD2 0.12 -0.00 0.07 -0.04 1.69 1.84 1a7mA18 LYS 159 HD3 0.03 0.03 0.11 -0.04 1.68 1.81 1a7mA18 LYS 159 HE2 0.01 -0.00 0.10 -0.04 2.99 3.05 1a7mA18 LYS 159 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96 1a7mA18 LYS 160 H 0.08 0.62 0.17 -0.55 8.42 8.73 1a7mA18 LYS 160 HA -0.13 0.06 0.61 -0.75 4.32 4.10 1a7mA18 LYS 160 HB2 -0.51 0.01 -0.02 -0.04 1.87 1.30 1a7mA18 LYS 160 HB3 0.28 0.18 -0.30 -0.04 1.79 1.90 1a7mA18 LYS 160 HG2 0.11 0.05 -0.41 -0.04 1.46 1.17 1a7mA18 LYS 160 HG3 0.09 -0.15 0.03 -0.04 1.46 1.39 1a7mA18 LYS 160 HD2 0.47 0.13 -0.06 -0.04 1.69 2.18 1a7mA18 LYS 160 HD3 0.41 -0.22 -0.25 -0.04 1.68 1.58 1a7mA18 LYS 160 HE2 0.14 -0.02 0.01 -0.04 2.99 3.08 1a7mA18 LYS 160 HE3 0.12 0.11 0.07 -0.04 2.99 3.25 1a7mA18 LEU 161 H 0.04 0.51 -0.23 -0.55 8.37 8.15 1a7mA18 LEU 161 HA -0.11 -0.03 0.40 -0.75 4.35 3.85 1a7mA18 LEU 161 HB2 0.03 0.25 0.10 -0.04 1.64 1.97 1a7mA18 LEU 161 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.51 1a7mA18 LEU 161 HG -0.31 -0.08 0.11 -0.04 1.64 1.32 1a7mA18 LEU 161 HD13 0.12 -0.00 -0.02 -0.04 0.93 0.98 1a7mA18 LEU 161 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.71 1a7mA18 GLY 162 H 0.10 0.13 -0.72 -0.55 8.43 7.39 1a7mA18 GLY 162 HA2 -0.19 0.18 0.70 -0.51 4.01 4.18 1a7mA18 GLY 162 HA3 -0.17 0.07 0.19 -0.51 4.01 3.59 1a7mA18 CYS 163 H 0.17 0.13 -0.04 -0.55 8.50 8.21 1a7mA18 CYS 163 HA 0.02 0.08 0.52 -0.75 4.58 4.45 1a7mA18 CYS 163 HB2 0.46 0.03 0.11 -0.04 2.97 3.53 1a7mA18 CYS 163 HB3 0.23 0.02 0.21 -0.04 2.97 3.39 1a7mA18 GLN 164 H -0.02 0.60 0.06 -0.55 8.47 8.57 1a7mA18 GLN 164 HA -0.04 -0.01 0.40 -0.75 4.36 3.95 1a7mA18 GLN 164 HB2 0.02 0.06 0.07 -0.04 2.15 2.26 1a7mA18 GLN 164 HB3 0.03 -0.01 -0.12 -0.04 2.02 1.87 1a7mA18 GLN 164 HG2 0.02 -0.09 -0.02 -0.04 2.40 2.27 1a7mA18 GLN 164 HG3 0.07 0.31 0.04 -0.04 2.39 2.76 1a7mA18 GLN 164 HE21 0.10 -0.01 -0.04 -0.04 6.97 6.98 1a7mA18 GLN 164 HE22 0.07 -0.05 -0.02 -0.04 7.69 7.66 1a7mA18 LEU 165 H -0.15 0.10 -0.85 -0.55 8.37 6.93 1a7mA18 LEU 165 HA -0.07 0.01 0.49 -0.75 4.35 4.02 1a7mA18 LEU 165 HB2 -0.21 0.16 0.10 -0.04 1.64 1.65 1a7mA18 LEU 165 HB3 -0.14 -0.05 -0.01 -0.04 1.64 1.41 1a7mA18 LEU 165 HG -0.08 -0.05 -0.07 -0.04 1.64 1.40 1a7mA18 LEU 165 HD13 -0.09 0.03 0.04 -0.04 0.93 0.87 1a7mA18 LEU 165 HD23 0.28 -0.02 -0.03 -0.04 0.89 1.08 1a7mA18 LEU 166 H -0.37 0.36 0.06 -0.55 8.37 7.87 1a7mA18 LEU 166 HA -0.32 -0.04 0.49 -0.75 4.35 3.73 1a7mA18 LEU 166 HB2 -0.55 -0.02 0.28 -0.04 1.64 1.30 1a7mA18 LEU 166 HB3 -1.01 0.04 0.07 -0.04 1.64 0.70 1a7mA18 LEU 166 HG -0.32 -0.08 -0.02 -0.04 1.64 1.17 1a7mA18 LEU 166 HD13 -0.23 0.04 0.08 -0.04 0.93 0.79 1a7mA18 LEU 166 HD23 -0.65 -0.00 -0.12 -0.04 0.89 0.08 1a7mA18 GLY 167 H -0.57 0.66 -0.18 -0.55 8.43 7.79 1a7mA18 GLY 167 HA2 -0.39 -0.01 0.43 -0.51 4.01 3.53 1a7mA18 GLY 167 HA3 -0.23 -0.00 0.16 -0.51 4.01 3.42 1a7mA18 THR 168 H -0.20 0.36 -0.26 -0.55 8.28 7.63 1a7mA18 THR 168 HA -0.24 0.25 0.45 -0.75 4.39 4.10 1a7mA18 THR 168 HB -0.75 -0.05 -0.06 -0.04 4.32 3.42 1a7mA18 THR 168 HG23 -0.22 -0.05 -0.31 -0.04 1.22 0.60 1a7mA18 TYR 169 H -0.14 0.54 0.05 -0.55 8.29 8.18 1a7mA18 TYR 169 HA -0.19 -0.09 0.35 -0.75 4.56 3.87 1a7mA18 TYR 169 HB2 -0.19 0.02 0.08 -0.04 3.06 2.93 1a7mA18 TYR 169 HB3 -0.24 0.06 0.27 -0.04 2.98 3.03 1a7mA18 TYR 169 HD2 -0.13 0.07 -0.03 -0.04 7.15 7.01 1a7mA18 TYR 169 HE2 -0.08 0.02 -0.03 -0.04 6.85 6.72 1a7mA18 LYS 170 H -0.01 0.86 -0.18 -0.55 8.42 8.55 1a7mA18 LYS 170 HA -0.08 -0.13 0.34 -0.75 4.32 3.70 1a7mA18 LYS 170 HB2 0.02 0.19 0.07 -0.04 1.87 2.11 1a7mA18 LYS 170 HB3 -0.05 0.19 0.10 -0.04 1.79 1.99 1a7mA18 LYS 170 HG2 0.01 -0.12 -0.07 -0.04 1.46 1.24 1a7mA18 LYS 170 HG3 0.10 -0.03 -0.27 -0.04 1.46 1.22 1a7mA18 LYS 170 HD2 -0.01 0.03 -0.37 -0.04 1.69 1.31 1a7mA18 LYS 170 HD3 0.04 -0.09 -0.09 -0.04 1.68 1.49 1a7mA18 LYS 170 HE2 0.10 -0.09 -0.03 -0.04 2.99 2.93 1a7mA18 LYS 170 HE3 0.16 0.05 -0.01 -0.04 2.99 3.14 1a7mA18 GLN 171 H -0.12 0.61 -0.18 -0.55 8.47 8.23 1a7mA18 GLN 171 HA -0.07 0.02 0.58 -0.75 4.36 4.13 1a7mA18 GLN 171 HB2 -0.07 0.23 0.18 -0.04 2.15 2.45 1a7mA18 GLN 171 HB3 -0.07 -0.04 0.02 -0.04 2.02 1.89 1a7mA18 GLN 171 HG2 -0.02 -0.03 -0.01 -0.04 2.40 2.31 1a7mA18 GLN 171 HG3 -0.03 -0.06 0.05 -0.04 2.39 2.31 1a7mA18 GLN 171 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1a7mA18 GLN 171 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1a7mA18 VAL 172 H -0.20 0.73 0.01 -0.55 8.24 8.23 1a7mA18 VAL 172 HA -0.07 0.10 0.55 -0.75 4.13 3.96 1a7mA18 VAL 172 HB 0.20 -0.03 0.01 -0.04 2.12 2.26 1a7mA18 VAL 172 HG13 -0.46 0.06 -0.06 -0.04 0.97 0.46 1a7mA18 VAL 172 HG23 -0.24 0.04 -0.07 -0.04 0.95 0.64 1a7mA18 ILE 173 H -0.30 0.83 0.10 -0.55 8.25 8.34 1a7mA18 ILE 173 HA -0.30 -0.06 0.39 -0.75 4.18 3.46 1a7mA18 ILE 173 HB -0.42 0.19 0.10 -0.04 1.89 1.72 1a7mA18 ILE 173 HG12 -0.69 -0.03 0.12 -0.04 1.49 0.85 1a7mA18 ILE 173 HG13 -2.19 -0.05 -0.15 -0.04 1.21 -1.22 1a7mA18 ILE 173 HG23 -0.29 -0.03 -0.15 -0.04 0.93 0.42 1a7mA18 ILE 173 HD13 -0.54 -0.03 -0.05 -0.04 0.88 0.23 1a7mA18 SER 174 H -0.19 0.52 -0.35 -0.55 8.46 7.90 1a7mA18 SER 174 HA -0.14 -0.05 0.29 -0.75 4.49 3.84 1a7mA18 SER 174 HB2 -0.07 -0.06 0.07 -0.04 3.95 3.84 1a7mA18 SER 174 HB3 -0.08 0.00 0.13 -0.04 3.93 3.94 1a7mA18 VAL 175 H -0.21 0.32 -1.18 -0.55 8.24 6.62 1a7mA18 VAL 175 HA -0.12 0.12 0.72 -0.75 4.13 4.09 1a7mA18 VAL 175 HB -0.19 0.20 0.16 -0.04 2.12 2.25 1a7mA18 VAL 175 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.73 1a7mA18 VAL 175 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.83 1a7mA18 VAL 176 H -0.37 0.49 0.19 -0.55 8.24 8.00 1a7mA18 VAL 176 HA -0.51 0.14 0.66 -0.75 4.13 3.68 1a7mA18 VAL 176 HB -0.04 -0.02 0.05 -0.04 2.12 2.07 1a7mA18 VAL 176 HG13 -1.47 0.06 -0.10 -0.04 0.97 -0.58 1a7mA18 VAL 176 HG23 -0.24 0.06 0.09 -0.04 0.95 0.82 1a7mA18 VAL 177 H -0.36 0.81 0.20 -0.55 8.24 8.35 1a7mA18 VAL 177 HA -0.52 0.04 0.40 -0.75 4.13 3.30 1a7mA18 VAL 177 HB -0.21 0.03 0.03 -0.04 2.12 1.93 1a7mA18 VAL 177 HG13 -0.16 -0.02 -0.20 -0.04 0.97 0.55 1a7mA18 VAL 177 HG23 -0.09 -0.04 -0.10 -0.04 0.95 0.68 1a7mA18 GLN 178 H -0.32 0.07 -1.00 -0.55 8.47 6.67 1a7mA18 GLN 178 HA -0.17 0.18 0.72 -0.75 4.36 4.33 1a7mA18 GLN 178 HB2 -0.13 0.16 -0.04 -0.04 2.15 2.10 1a7mA18 GLN 178 HB3 -0.08 -0.06 0.14 -0.04 2.02 1.97 1a7mA18 GLN 178 HG2 -0.13 -0.08 -0.28 -0.04 2.40 1.87 1a7mA18 GLN 178 HG3 -0.08 0.01 -0.02 -0.04 2.39 2.26 1a7mA18 GLN 178 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1a7mA18 GLN 178 HE22 -0.04 -0.05 -0.03 -0.04 7.69 7.53 1a7mA18 ALA 179 H -0.54 0.44 -0.65 -0.55 8.40 7.10 1a7mA18 ALA 179 HA -0.00 0.09 0.80 -0.75 4.34 4.48 1a7mA18 ALA 179 HB3 0.03 0.04 0.15 -0.04 1.41 1.59 1a7mA18 PHE 180 H -0.82 0.45 -0.04 -0.55 8.34 7.38 1a7mA18 PHE 180 HA 0.04 0.17 0.50 -0.75 4.62 4.58 1a7mA18 PHE 180 HB2 0.05 0.04 0.05 -0.04 3.15 3.26 1a7mA18 PHE 180 HB3 0.08 -0.01 -0.15 -0.04 3.06 2.93 1a7mA18 PHE 180 HD2 0.07 -0.08 -0.18 -0.04 7.28 7.06 1a7mA18 PHE 180 HE2 0.02 0.09 -0.17 -0.04 7.38 7.28 1a7mA18 PHE 180 HZ -0.03 -0.05 -0.17 -0.04 7.32 7.03