============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 13 1.000 4.898 6.791 2.200 -99.200 -91.000 TYR 14 0.840 11.745 4.856 -3.226 -99.200 -91.000 TYR 28 0.840 0.200 7.175 -1.579 -99.200 -91.000 PHE 30 1.000 -4.172 12.254 -2.127 -99.200 -91.000 HIS 40 0.900 3.785 -1.318 -8.703 -99.200 -91.000 HIS 63 0.900 1.429 11.269 5.596 -99.200 -91.000 PHE 77 1.000 1.410 -7.780 -0.632 -99.200 -91.000 HIS 80 0.900 -4.981 -11.914 1.759 -99.200 -91.000 TYR 88 0.840 -2.190 -1.664 9.153 -99.200 -91.000 TYR 92 0.840 -8.791 -1.575 2.897 -99.200 -91.000 HIS 97 0.900 -21.573 -5.943 1.293 -99.200 -91.000 HIS 98 0.900 -16.504 -9.064 1.511 -99.200 -91.000 HIS 99 0.900 -17.698 -6.333 7.651 -99.200 -91.000 HIS 100 0.900 -12.998 -14.492 7.315 -99.200 -91.000 HIS 101 0.900 -11.012 -14.367 0.483 -99.200 -91.000 HIS 102 0.900 -18.808 -16.496 0.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h5mA18 MET 1 HA 0.01 -0.15 0.17 -0.75 4.52 3.79 2h5mA18 MET 1 HB2 0.00 -0.04 -0.06 -0.04 2.15 2.02 2h5mA18 MET 1 HB3 0.01 -0.03 0.03 -0.04 2.03 2.00 2h5mA18 MET 1 HG2 0.00 0.04 -0.14 -0.04 2.63 2.49 2h5mA18 MET 1 HG3 0.00 0.01 -0.05 -0.04 2.56 2.48 2h5mA18 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2h5mA18 SER 2 H 0.00 0.00 -0.08 -0.55 8.46 7.83 2h5mA18 SER 2 HA 0.00 0.17 0.65 -0.75 4.49 4.56 2h5mA18 SER 2 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.96 2h5mA18 SER 2 HB3 0.00 0.15 -0.03 -0.04 3.93 4.01 2h5mA18 ASN 3 H -0.01 0.27 0.17 -0.55 8.53 8.41 2h5mA18 ASN 3 HA -0.01 0.14 0.70 -0.75 4.76 4.84 2h5mA18 ASN 3 HB2 -0.01 0.07 -0.22 -0.04 2.88 2.68 2h5mA18 ASN 3 HB3 -0.01 -0.02 -0.03 -0.04 2.79 2.69 2h5mA18 ASN 3 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.95 2h5mA18 ASN 3 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2h5mA18 LEU 4 H -0.01 0.20 0.04 -0.55 8.37 8.06 2h5mA18 LEU 4 HA -0.02 0.10 0.55 -0.75 4.35 4.23 2h5mA18 LEU 4 HB2 -0.01 0.02 0.16 -0.04 1.64 1.77 2h5mA18 LEU 4 HB3 -0.01 0.01 0.13 -0.04 1.64 1.73 2h5mA18 LEU 4 HG -0.00 0.01 -0.04 -0.04 1.64 1.56 2h5mA18 LEU 4 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2h5mA18 LEU 4 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.82 2h5mA18 GLU 5 H -0.04 0.50 0.10 -0.55 8.60 8.62 2h5mA18 GLU 5 HA -0.03 0.12 0.69 -0.75 4.29 4.33 2h5mA18 GLU 5 HB2 -0.05 0.03 0.03 -0.04 2.09 2.06 2h5mA18 GLU 5 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.93 2h5mA18 GLU 5 HG2 -0.02 -0.10 -0.27 -0.04 2.34 1.91 2h5mA18 GLU 5 HG3 -0.02 0.04 -0.05 -0.04 2.34 2.27 2h5mA18 ILE 6 H -0.02 0.14 0.09 -0.55 8.25 7.91 2h5mA18 ILE 6 HA -0.02 0.08 0.50 -0.75 4.18 3.99 2h5mA18 ILE 6 HB -0.01 -0.00 0.18 -0.04 1.89 2.02 2h5mA18 ILE 6 HG12 -0.05 -0.01 -0.11 -0.04 1.49 1.28 2h5mA18 ILE 6 HG13 -0.03 -0.02 0.03 -0.04 1.21 1.15 2h5mA18 ILE 6 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 2h5mA18 ILE 6 HD13 -0.10 0.01 -0.02 -0.04 0.88 0.73 2h5mA18 LYS 7 H -0.15 0.47 0.41 -0.55 8.42 8.60 2h5mA18 LYS 7 HA -0.07 0.06 0.73 -0.75 4.32 4.29 2h5mA18 LYS 7 HB2 -0.80 0.25 0.26 -0.04 1.87 1.54 2h5mA18 LYS 7 HB3 -0.68 -0.03 -0.05 -0.04 1.79 0.99 2h5mA18 LYS 7 HG2 -0.16 -0.02 -0.08 -0.04 1.46 1.16 2h5mA18 LYS 7 HG3 -0.28 -0.03 0.00 -0.04 1.46 1.12 2h5mA18 LYS 7 HD2 -0.06 0.01 0.05 -0.04 1.69 1.65 2h5mA18 LYS 7 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2h5mA18 LYS 7 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 2h5mA18 LYS 7 HE3 0.03 0.00 0.00 -0.04 2.99 2.99 2h5mA18 GLN 8 H 0.03 0.17 0.23 -0.55 8.47 8.36 2h5mA18 GLN 8 HA -0.03 0.21 1.16 -0.75 4.36 4.95 2h5mA18 GLN 8 HB2 -0.36 0.08 0.15 -0.04 2.15 1.98 2h5mA18 GLN 8 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.98 2h5mA18 GLN 8 HG2 0.03 -0.02 0.14 -0.04 2.40 2.51 2h5mA18 GLN 8 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.31 2h5mA18 GLN 8 HE21 -0.05 0.02 -0.03 -0.04 6.97 6.87 2h5mA18 GLN 8 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2h5mA18 GLY 9 H -0.10 0.71 0.19 -0.55 8.43 8.68 2h5mA18 GLY 9 HA2 0.01 0.23 0.83 -0.51 4.01 4.57 2h5mA18 GLY 9 HA3 -0.04 -0.02 0.25 -0.51 4.01 3.69 2h5mA18 GLU 10 H -0.10 0.15 0.07 -0.55 8.60 8.17 2h5mA18 GLU 10 HA -0.08 0.07 0.43 -0.75 4.29 3.96 2h5mA18 GLU 10 HB2 -0.08 -0.02 0.16 -0.04 2.09 2.11 2h5mA18 GLU 10 HB3 -0.10 0.02 0.20 -0.04 1.99 2.07 2h5mA18 GLU 10 HG2 -0.05 0.01 0.04 -0.04 2.34 2.30 2h5mA18 GLU 10 HG3 -0.05 0.00 0.03 -0.04 2.34 2.28 2h5mA18 ASN 11 H -0.13 0.29 0.41 -0.55 8.53 8.55 2h5mA18 ASN 11 HA -0.26 0.03 0.34 -0.75 4.76 4.12 2h5mA18 ASN 11 HB2 -0.17 0.10 -0.11 -0.04 2.88 2.66 2h5mA18 ASN 11 HB3 -0.42 0.05 0.24 -0.04 2.79 2.62 2h5mA18 ASN 11 HD21 -0.03 -0.03 -0.13 -0.04 7.03 6.79 2h5mA18 ASN 11 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 2h5mA18 LYS 12 H -0.31 0.31 -0.30 -0.55 8.42 7.56 2h5mA18 LYS 12 HA -0.21 0.16 0.80 -0.75 4.32 4.32 2h5mA18 LYS 12 HB2 -0.03 0.05 0.02 -0.04 1.87 1.87 2h5mA18 LYS 12 HB3 -0.18 0.17 -0.35 -0.04 1.79 1.40 2h5mA18 LYS 12 HG2 -0.13 -0.24 -0.36 -0.04 1.46 0.68 2h5mA18 LYS 12 HG3 0.00 0.02 -0.53 -0.04 1.46 0.91 2h5mA18 LYS 12 HD2 -0.15 0.02 -0.18 -0.04 1.69 1.35 2h5mA18 LYS 12 HD3 -0.18 0.03 -0.12 -0.04 1.68 1.37 2h5mA18 LYS 12 HE2 -0.37 -0.10 -0.15 -0.04 2.99 2.34 2h5mA18 LYS 12 HE3 -0.74 0.03 -0.22 -0.04 2.99 2.03 2h5mA18 PHE 13 H 0.25 0.75 0.36 -0.55 8.34 9.14 2h5mA18 PHE 13 HA 0.19 0.26 1.02 -0.75 4.62 5.34 2h5mA18 PHE 13 HB2 0.16 -0.02 0.09 -0.04 3.15 3.34 2h5mA18 PHE 13 HB3 0.09 -0.02 -0.01 -0.04 3.06 3.09 2h5mA18 PHE 13 HD2 0.17 0.02 -0.18 -0.04 7.28 7.25 2h5mA18 PHE 13 HE2 0.05 0.01 -0.13 -0.04 7.38 7.28 2h5mA18 PHE 13 HZ -0.11 0.02 -0.10 -0.04 7.32 7.10 2h5mA18 TYR 14 H 0.26 0.93 0.38 -0.55 8.29 9.30 2h5mA18 TYR 14 HA 0.11 0.13 0.78 -0.75 4.56 4.83 2h5mA18 TYR 14 HB2 0.06 0.05 0.12 -0.04 3.06 3.25 2h5mA18 TYR 14 HB3 0.07 -0.04 -0.22 -0.04 2.98 2.75 2h5mA18 TYR 14 HD2 0.03 -0.03 -0.28 -0.04 7.15 6.83 2h5mA18 TYR 14 HE2 0.00 0.01 -0.44 -0.04 6.85 6.38 2h5mA18 ILE 15 H 0.13 0.75 0.36 -0.55 8.25 8.93 2h5mA18 ILE 15 HA -0.16 0.23 0.95 -0.75 4.18 4.44 2h5mA18 ILE 15 HB 0.02 -0.09 0.11 -0.04 1.89 1.88 2h5mA18 ILE 15 HG12 -0.05 0.37 -0.09 -0.04 1.49 1.68 2h5mA18 ILE 15 HG13 0.01 -0.10 -0.46 -0.04 1.21 0.61 2h5mA18 ILE 15 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.79 2h5mA18 ILE 15 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 2h5mA18 GLY 16 H -0.06 0.38 0.21 -0.55 8.43 8.41 2h5mA18 GLY 16 HA2 0.03 0.02 0.52 -0.51 4.01 4.07 2h5mA18 GLY 16 HA3 0.08 0.12 0.51 -0.51 4.01 4.21 2h5mA18 ASP 17 H 0.03 0.32 0.25 -0.55 8.40 8.45 2h5mA18 ASP 17 HA 0.02 0.05 0.46 -0.75 4.63 4.41 2h5mA18 ASP 17 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 2h5mA18 ASP 17 HB3 0.02 -0.05 0.18 -0.04 2.70 2.81 2h5mA18 ASP 18 H 0.06 0.20 -0.17 -0.55 8.40 7.95 2h5mA18 ASP 18 HA 0.07 0.26 0.59 -0.75 4.63 4.80 2h5mA18 ASP 18 HB2 0.03 0.21 -0.20 -0.04 2.71 2.71 2h5mA18 ASP 18 HB3 0.04 -0.12 -0.06 -0.04 2.70 2.52 2h5mA18 GLU 19 H 0.07 0.23 0.07 -0.55 8.60 8.42 2h5mA18 GLU 19 HA 0.13 0.13 0.28 -0.75 4.29 4.08 2h5mA18 GLU 19 HB2 0.04 0.05 0.09 -0.04 2.09 2.22 2h5mA18 GLU 19 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 2h5mA18 GLU 19 HG2 -0.08 0.03 -0.04 -0.04 2.34 2.20 2h5mA18 GLU 19 HG3 -0.14 0.01 -0.10 -0.04 2.34 2.07 2h5mA18 ASN 20 H 0.02 0.06 -0.19 -0.55 8.53 7.88 2h5mA18 ASN 20 HA -0.01 0.20 0.57 -0.75 4.76 4.76 2h5mA18 ASN 20 HB2 -0.00 0.00 0.02 -0.04 2.88 2.86 2h5mA18 ASN 20 HB3 0.01 0.01 -0.04 -0.04 2.79 2.72 2h5mA18 ASN 20 HD21 0.00 -0.00 -0.06 -0.04 7.03 6.93 2h5mA18 ASN 20 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 2h5mA18 ASN 21 H 0.05 -0.06 -0.65 -0.55 8.53 7.31 2h5mA18 ASN 21 HA 0.03 0.24 0.59 -0.75 4.76 4.87 2h5mA18 ASN 21 HB2 0.04 -0.15 0.09 -0.04 2.88 2.82 2h5mA18 ASN 21 HB3 0.03 -0.02 0.22 -0.04 2.79 2.98 2h5mA18 ASN 21 HD21 0.02 -0.00 -0.07 -0.04 7.03 6.94 2h5mA18 ASN 21 HD22 0.02 0.06 -0.05 -0.04 7.74 7.72 2h5mA18 ALA 22 H 0.06 0.27 -0.90 -0.55 8.40 7.28 2h5mA18 ALA 22 HA 0.15 -0.01 0.41 -0.75 4.34 4.14 2h5mA18 ALA 22 HB3 0.13 0.05 -0.09 -0.04 1.41 1.46 2h5mA18 LEU 23 H 0.07 0.31 0.53 -0.55 8.37 8.73 2h5mA18 LEU 23 HA 0.03 0.05 0.54 -0.75 4.35 4.22 2h5mA18 LEU 23 HB2 0.03 0.11 0.19 -0.04 1.64 1.93 2h5mA18 LEU 23 HB3 0.02 -0.08 0.15 -0.04 1.64 1.69 2h5mA18 LEU 23 HG 0.03 0.05 0.24 -0.04 1.64 1.92 2h5mA18 LEU 23 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2h5mA18 LEU 23 HD23 0.02 0.00 0.03 -0.04 0.89 0.89 2h5mA18 ALA 24 H 0.08 0.46 0.13 -0.55 8.40 8.52 2h5mA18 ALA 24 HA 0.05 0.36 0.88 -0.75 4.34 4.87 2h5mA18 ALA 24 HB3 0.06 -0.02 -0.04 -0.04 1.41 1.37 2h5mA18 GLU 25 H 0.09 0.78 0.32 -0.55 8.60 9.25 2h5mA18 GLU 25 HA 0.22 0.22 1.01 -0.75 4.29 4.99 2h5mA18 GLU 25 HB2 0.15 0.02 -0.20 -0.04 2.09 2.01 2h5mA18 GLU 25 HB3 0.17 -0.07 0.03 -0.04 1.99 2.08 2h5mA18 GLU 25 HG2 0.14 0.11 -0.08 -0.04 2.34 2.48 2h5mA18 GLU 25 HG3 0.00 0.01 -0.09 -0.04 2.34 2.22 2h5mA18 ILE 26 H 0.24 0.91 0.37 -0.55 8.25 9.21 2h5mA18 ILE 26 HA 0.21 0.21 1.12 -0.75 4.18 4.96 2h5mA18 ILE 26 HB 0.18 -0.05 -0.03 -0.04 1.89 1.94 2h5mA18 ILE 26 HG12 0.28 0.01 -0.27 -0.04 1.49 1.47 2h5mA18 ILE 26 HG13 0.18 0.06 0.08 -0.04 1.21 1.49 2h5mA18 ILE 26 HG23 0.27 -0.00 0.01 -0.04 0.93 1.16 2h5mA18 ILE 26 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.82 2h5mA18 THR 27 H 0.22 0.57 0.33 -0.55 8.28 8.86 2h5mA18 THR 27 HA 0.03 0.19 1.14 -0.75 4.39 4.99 2h5mA18 THR 27 HB 0.01 0.03 0.02 -0.04 4.32 4.35 2h5mA18 THR 27 HG23 -0.09 0.04 -0.02 -0.04 1.22 1.10 2h5mA18 TYR 28 H -0.30 0.60 0.41 -0.55 8.29 8.45 2h5mA18 TYR 28 HA 0.03 0.20 0.95 -0.75 4.56 4.99 2h5mA18 TYR 28 HB2 -0.04 -0.09 -0.13 -0.04 3.06 2.76 2h5mA18 TYR 28 HB3 0.04 -0.05 -0.25 -0.04 2.98 2.68 2h5mA18 TYR 28 HD2 -0.01 -0.07 -0.28 -0.04 7.15 6.75 2h5mA18 TYR 28 HE2 0.14 -0.03 -0.21 -0.04 6.85 6.72 2h5mA18 ARG 29 H 0.15 0.29 0.27 -0.55 8.46 8.62 2h5mA18 ARG 29 HA 0.10 0.13 0.61 -0.75 4.34 4.42 2h5mA18 ARG 29 HB2 0.03 0.03 -0.31 -0.04 1.90 1.61 2h5mA18 ARG 29 HB3 0.06 -0.04 -0.10 -0.04 1.80 1.68 2h5mA18 ARG 29 HG2 0.07 0.04 -0.05 -0.04 1.67 1.69 2h5mA18 ARG 29 HG3 0.11 -0.09 0.17 -0.04 1.67 1.82 2h5mA18 ARG 29 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.11 2h5mA18 ARG 29 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 2h5mA18 PHE 30 H 0.38 0.19 0.12 -0.55 8.34 8.48 2h5mA18 PHE 30 HA 0.08 0.27 0.75 -0.75 4.62 4.96 2h5mA18 PHE 30 HB2 0.04 -0.00 0.16 -0.04 3.15 3.31 2h5mA18 PHE 30 HB3 0.04 0.05 -0.11 -0.04 3.06 3.00 2h5mA18 PHE 30 HD2 0.06 0.02 -0.12 -0.04 7.28 7.21 2h5mA18 PHE 30 HE2 0.11 0.02 -0.04 -0.04 7.38 7.42 2h5mA18 PHE 30 HZ 0.09 0.01 -0.06 -0.04 7.32 7.32 2h5mA18 VAL 31 H 0.06 0.42 0.31 -0.55 8.24 8.48 2h5mA18 VAL 31 HA 0.07 0.14 0.57 -0.75 4.13 4.17 2h5mA18 VAL 31 HB 0.04 0.01 0.07 -0.04 2.12 2.21 2h5mA18 VAL 31 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 2h5mA18 VAL 31 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 2h5mA18 ASP 32 H 0.12 0.07 -0.19 -0.55 8.40 7.84 2h5mA18 ASP 32 HA 0.06 0.26 0.79 -0.75 4.63 4.99 2h5mA18 ASP 32 HB2 0.04 0.07 -0.12 -0.04 2.71 2.66 2h5mA18 ASP 32 HB3 0.05 -0.32 0.22 -0.04 2.70 2.61 2h5mA18 ASN 33 H 0.09 -0.09 0.18 -0.55 8.53 8.16 2h5mA18 ASN 33 HA 0.09 0.31 0.99 -0.75 4.76 5.39 2h5mA18 ASN 33 HB2 0.05 -0.09 0.13 -0.04 2.88 2.93 2h5mA18 ASN 33 HB3 0.05 0.09 0.01 -0.04 2.79 2.91 2h5mA18 ASN 33 HD21 0.04 -0.14 -0.22 -0.04 7.03 6.67 2h5mA18 ASN 33 HD22 0.02 0.04 -0.09 -0.04 7.74 7.67 2h5mA18 ASN 34 H 0.09 0.02 0.24 -0.55 8.53 8.33 2h5mA18 ASN 34 HA 0.26 0.30 0.90 -0.75 4.76 5.46 2h5mA18 ASN 34 HB2 0.05 -0.05 0.12 -0.04 2.88 2.96 2h5mA18 ASN 34 HB3 0.05 0.04 0.23 -0.04 2.79 3.07 2h5mA18 ASN 34 HD21 0.03 -0.03 0.03 -0.04 7.03 7.02 2h5mA18 ASN 34 HD22 0.03 0.02 -0.00 -0.04 7.74 7.75 2h5mA18 GLU 35 H 0.08 -0.22 0.12 -0.55 8.60 8.03 2h5mA18 GLU 35 HA -0.03 0.39 0.84 -0.75 4.29 4.73 2h5mA18 GLU 35 HB2 0.02 -0.17 0.17 -0.04 2.09 2.07 2h5mA18 GLU 35 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.01 2h5mA18 GLU 35 HG2 -0.00 0.08 -0.01 -0.04 2.34 2.37 2h5mA18 GLU 35 HG3 0.00 0.08 -0.01 -0.04 2.34 2.37 2h5mA18 ILE 36 H -0.12 0.88 0.42 -0.55 8.25 8.88 2h5mA18 ILE 36 HA -0.23 0.27 0.98 -0.75 4.18 4.45 2h5mA18 ILE 36 HB -0.21 -0.06 -0.11 -0.04 1.89 1.47 2h5mA18 ILE 36 HG12 -0.22 0.18 -0.00 -0.04 1.49 1.41 2h5mA18 ILE 36 HG13 -0.16 -0.15 0.11 -0.04 1.21 0.96 2h5mA18 ILE 36 HG23 -0.91 0.00 -0.28 -0.04 0.93 -0.30 2h5mA18 ILE 36 HD13 -0.35 -0.00 -0.15 -0.04 0.88 0.34 2h5mA18 ASN 37 H 0.00 0.72 0.39 -0.55 8.53 9.10 2h5mA18 ASN 37 HA 0.04 0.40 0.97 -0.75 4.76 5.42 2h5mA18 ASN 37 HB2 0.03 -0.00 0.05 -0.04 2.88 2.91 2h5mA18 ASN 37 HB3 0.05 0.02 0.19 -0.04 2.79 3.01 2h5mA18 ASN 37 HD21 0.05 0.03 -0.06 -0.04 7.03 7.01 2h5mA18 ASN 37 HD22 0.05 -0.02 -0.12 -0.04 7.74 7.61 2h5mA18 ILE 38 H 0.08 0.77 0.50 -0.55 8.25 9.04 2h5mA18 ILE 38 HA 0.15 0.31 1.14 -0.75 4.18 5.03 2h5mA18 ILE 38 HB 0.07 -0.09 0.21 -0.04 1.89 2.04 2h5mA18 ILE 38 HG12 0.16 0.07 -0.15 -0.04 1.49 1.52 2h5mA18 ILE 38 HG13 0.06 0.02 -0.21 -0.04 1.21 1.03 2h5mA18 ILE 38 HG23 0.12 0.02 -0.09 -0.04 0.93 0.94 2h5mA18 ILE 38 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 2h5mA18 ASP 39 H 0.12 0.35 0.25 -0.55 8.40 8.57 2h5mA18 ASP 39 HA 0.09 0.03 0.98 -0.75 4.63 4.97 2h5mA18 ASP 39 HB2 0.07 0.02 -0.10 -0.04 2.71 2.66 2h5mA18 ASP 39 HB3 0.09 0.07 -0.01 -0.04 2.70 2.81 2h5mA18 HIS 40 H 0.18 0.24 0.23 -0.55 8.41 8.51 2h5mA18 HIS 40 HA 0.06 0.18 1.06 -0.75 4.63 5.18 2h5mA18 HIS 40 HB2 0.03 0.05 -0.04 -0.04 3.26 3.26 2h5mA18 HIS 40 HB3 0.04 -0.02 0.16 -0.04 3.20 3.34 2h5mA18 HIS 40 HD2 0.02 0.03 -0.00 -0.04 6.97 6.98 2h5mA18 HIS 40 HE1 0.01 0.02 -0.08 -0.04 7.75 7.65 2h5mA18 THR 41 H -0.29 0.23 0.11 -0.55 8.28 7.78 2h5mA18 THR 41 HA 0.07 0.33 0.93 -0.75 4.39 4.97 2h5mA18 THR 41 HB 0.28 -0.09 0.10 -0.04 4.32 4.57 2h5mA18 THR 41 HG23 0.26 0.01 -0.05 -0.04 1.22 1.41 2h5mA18 GLY 42 H 0.00 0.85 0.35 -0.55 8.43 9.08 2h5mA18 GLY 42 HA2 -0.17 0.16 1.04 -0.51 4.01 4.53 2h5mA18 GLY 42 HA3 -0.06 0.06 0.33 -0.51 4.01 3.83 2h5mA18 VAL 43 H -0.17 0.24 0.16 -0.55 8.24 7.92 2h5mA18 VAL 43 HA -0.03 0.24 1.03 -0.75 4.13 4.61 2h5mA18 VAL 43 HB -0.27 -0.01 0.06 -0.04 2.12 1.86 2h5mA18 VAL 43 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 2h5mA18 VAL 43 HG23 -0.06 -0.02 -0.26 -0.04 0.95 0.56 2h5mA18 SER 44 H -0.01 0.81 0.34 -0.55 8.46 9.05 2h5mA18 SER 44 HA -0.03 0.06 0.76 -0.75 4.49 4.52 2h5mA18 SER 44 HB2 -0.00 -0.07 0.26 -0.04 3.95 4.10 2h5mA18 SER 44 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 2h5mA18 ASP 45 H -0.04 0.26 0.28 -0.55 8.40 8.36 2h5mA18 ASP 45 HA -0.01 0.14 0.55 -0.75 4.63 4.55 2h5mA18 ASP 45 HB2 -0.01 0.03 0.08 -0.04 2.71 2.76 2h5mA18 ASP 45 HB3 -0.04 0.07 0.06 -0.04 2.70 2.74 2h5mA18 GLU 46 H -0.01 0.06 -0.02 -0.55 8.60 8.07 2h5mA18 GLU 46 HA -0.00 0.17 0.43 -0.75 4.29 4.13 2h5mA18 GLU 46 HB2 -0.00 -0.01 0.01 -0.04 2.09 2.04 2h5mA18 GLU 46 HB3 -0.00 0.08 0.09 -0.04 1.99 2.11 2h5mA18 GLU 46 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 2h5mA18 GLU 46 HG3 -0.01 -0.13 0.07 -0.04 2.34 2.22 2h5mA18 LEU 47 H -0.00 0.03 -0.68 -0.55 8.37 7.17 2h5mA18 LEU 47 HA 0.00 0.16 0.51 -0.75 4.35 4.27 2h5mA18 LEU 47 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 2h5mA18 LEU 47 HB3 0.00 0.17 0.09 -0.04 1.64 1.86 2h5mA18 LEU 47 HG 0.00 -0.04 -0.24 -0.04 1.64 1.33 2h5mA18 LEU 47 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2h5mA18 LEU 47 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2h5mA18 GLY 48 H 0.00 0.16 -0.29 -0.55 8.43 7.76 2h5mA18 GLY 48 HA2 0.00 0.09 0.27 -0.51 4.01 3.86 2h5mA18 GLY 48 HA3 0.00 0.25 0.80 -0.51 4.01 4.55 2h5mA18 GLY 49 H 0.01 0.11 -0.27 -0.55 8.43 7.73 2h5mA18 GLY 49 HA2 0.01 0.12 0.64 -0.51 4.01 4.27 2h5mA18 GLY 49 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 2h5mA18 GLN 50 H 0.01 0.42 0.21 -0.55 8.47 8.56 2h5mA18 GLN 50 HA 0.03 0.16 0.58 -0.75 4.36 4.37 2h5mA18 GLN 50 HB2 0.02 0.08 0.13 -0.04 2.15 2.34 2h5mA18 GLN 50 HB3 0.04 0.02 -0.01 -0.04 2.02 2.03 2h5mA18 GLN 50 HG2 0.02 0.07 0.00 -0.04 2.40 2.45 2h5mA18 GLN 50 HG3 0.04 -0.00 0.01 -0.04 2.39 2.40 2h5mA18 GLN 50 HE21 0.00 -0.02 -0.16 -0.04 6.97 6.75 2h5mA18 GLN 50 HE22 0.01 0.13 -0.09 -0.04 7.69 7.70 2h5mA18 GLY 51 H 0.02 0.14 0.01 -0.55 8.43 8.05 2h5mA18 GLY 51 HA2 0.03 0.15 0.47 -0.51 4.01 4.15 2h5mA18 GLY 51 HA3 0.02 0.13 0.28 -0.51 4.01 3.93 2h5mA18 VAL 52 H 0.02 0.12 -0.62 -0.55 8.24 7.22 2h5mA18 VAL 52 HA 0.02 0.12 0.32 -0.75 4.13 3.83 2h5mA18 VAL 52 HB 0.03 0.11 -0.01 -0.04 2.12 2.21 2h5mA18 VAL 52 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2h5mA18 VAL 52 HG23 0.01 -0.03 -0.04 -0.04 0.95 0.86 2h5mA18 GLY 53 H 0.05 0.26 -0.28 -0.55 8.43 7.92 2h5mA18 GLY 53 HA2 0.09 0.07 0.32 -0.51 4.01 3.99 2h5mA18 GLY 53 HA3 0.13 0.11 0.21 -0.51 4.01 3.96 2h5mA18 LYS 54 H 0.07 0.18 -0.43 -0.55 8.42 7.69 2h5mA18 LYS 54 HA 0.06 0.06 0.41 -0.75 4.32 4.10 2h5mA18 LYS 54 HB2 0.04 0.11 0.08 -0.04 1.87 2.07 2h5mA18 LYS 54 HB3 0.06 0.01 0.01 -0.04 1.79 1.82 2h5mA18 LYS 54 HG2 0.05 -0.00 -0.02 -0.04 1.46 1.44 2h5mA18 LYS 54 HG3 0.07 0.09 0.04 -0.04 1.46 1.63 2h5mA18 LYS 54 HD2 0.03 0.01 -0.05 -0.04 1.69 1.63 2h5mA18 LYS 54 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 2h5mA18 LYS 54 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2h5mA18 LYS 54 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2h5mA18 LYS 55 H 0.02 0.42 -0.30 -0.55 8.42 8.02 2h5mA18 LYS 55 HA -0.02 0.04 0.36 -0.75 4.32 3.95 2h5mA18 LYS 55 HB2 -0.00 0.07 0.09 -0.04 1.87 1.99 2h5mA18 LYS 55 HB3 -0.01 0.14 0.10 -0.04 1.79 1.98 2h5mA18 LYS 55 HG2 -0.05 -0.03 -0.13 -0.04 1.46 1.21 2h5mA18 LYS 55 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.40 2h5mA18 LYS 55 HD2 -0.02 -0.00 -0.11 -0.04 1.69 1.52 2h5mA18 LYS 55 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.56 2h5mA18 LYS 55 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.85 2h5mA18 LYS 55 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 2h5mA18 LEU 56 H 0.00 0.37 -0.32 -0.55 8.37 7.88 2h5mA18 LEU 56 HA -0.13 0.07 0.37 -0.75 4.35 3.92 2h5mA18 LEU 56 HB2 0.06 0.10 0.03 -0.04 1.64 1.79 2h5mA18 LEU 56 HB3 0.09 -0.01 -0.12 -0.04 1.64 1.56 2h5mA18 LEU 56 HG 0.04 0.11 -0.08 -0.04 1.64 1.67 2h5mA18 LEU 56 HD13 0.13 0.00 -0.27 -0.04 0.93 0.75 2h5mA18 LEU 56 HD23 0.06 -0.01 -0.21 -0.04 0.89 0.69 2h5mA18 LEU 57 H -0.01 0.43 -0.20 -0.55 8.37 8.05 2h5mA18 LEU 57 HA -0.08 0.02 0.37 -0.75 4.35 3.90 2h5mA18 LEU 57 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 2h5mA18 LEU 57 HB3 -0.01 0.09 0.12 -0.04 1.64 1.79 2h5mA18 LEU 57 HG -0.21 -0.01 -0.18 -0.04 1.64 1.20 2h5mA18 LEU 57 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 2h5mA18 LEU 57 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 2h5mA18 LYS 58 H -0.10 0.65 -0.25 -0.55 8.42 8.17 2h5mA18 LYS 58 HA -0.51 0.00 0.37 -0.75 4.32 3.43 2h5mA18 LYS 58 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 2h5mA18 LYS 58 HB3 -0.07 0.14 0.11 -0.04 1.79 1.93 2h5mA18 LYS 58 HG2 -0.07 -0.01 -0.17 -0.04 1.46 1.16 2h5mA18 LYS 58 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 2h5mA18 LYS 58 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 2h5mA18 LYS 58 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 2h5mA18 LYS 58 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2h5mA18 LYS 58 HE3 -0.03 0.07 0.00 -0.04 2.99 2.99 2h5mA18 ALA 59 H -0.22 0.42 -0.33 -0.55 8.40 7.73 2h5mA18 ALA 59 HA -0.22 0.01 0.37 -0.75 4.34 3.75 2h5mA18 ALA 59 HB3 -0.52 0.05 0.09 -0.04 1.41 0.99 2h5mA18 VAL 60 H -0.31 0.46 -0.27 -0.55 8.24 7.57 2h5mA18 VAL 60 HA -0.11 0.03 0.34 -0.75 4.13 3.65 2h5mA18 VAL 60 HB -0.17 0.13 0.11 -0.04 2.12 2.15 2h5mA18 VAL 60 HG13 -0.25 -0.02 -0.16 -0.04 0.97 0.50 2h5mA18 VAL 60 HG23 0.03 0.07 -0.04 -0.04 0.95 0.98 2h5mA18 VAL 61 H -0.29 0.54 -0.13 -0.55 8.24 7.81 2h5mA18 VAL 61 HA -0.16 0.02 0.36 -0.75 4.13 3.59 2h5mA18 VAL 61 HB -0.57 0.10 0.16 -0.04 2.12 1.76 2h5mA18 VAL 61 HG13 -0.17 -0.01 -0.03 -0.04 0.97 0.73 2h5mA18 VAL 61 HG23 -0.67 0.06 0.04 -0.04 0.95 0.34 2h5mA18 GLU 62 H -0.18 0.72 -0.10 -0.55 8.60 8.50 2h5mA18 GLU 62 HA -0.04 0.03 0.43 -0.75 4.29 3.95 2h5mA18 GLU 62 HB2 -0.09 0.10 0.17 -0.04 2.09 2.23 2h5mA18 GLU 62 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.89 2h5mA18 GLU 62 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2h5mA18 GLU 62 HG3 -0.08 0.06 0.03 -0.04 2.34 2.31 2h5mA18 HIS 63 H 0.02 0.68 -0.14 -0.55 8.41 8.43 2h5mA18 HIS 63 HA 0.01 0.01 0.41 -0.75 4.63 4.30 2h5mA18 HIS 63 HB2 0.00 0.10 0.12 -0.04 3.26 3.44 2h5mA18 HIS 63 HB3 0.02 0.05 0.04 -0.04 3.20 3.27 2h5mA18 HIS 63 HD2 0.25 -0.02 -0.08 -0.04 6.97 7.07 2h5mA18 HIS 63 HE1 0.09 0.00 -0.01 -0.04 7.75 7.78 2h5mA18 ALA 64 H -0.03 0.52 -0.33 -0.55 8.40 8.02 2h5mA18 ALA 64 HA -0.09 -0.00 0.43 -0.75 4.34 3.91 2h5mA18 ALA 64 HB3 -0.08 0.06 0.03 -0.04 1.41 1.38 2h5mA18 ARG 65 H -0.03 0.54 -0.13 -0.55 8.46 8.29 2h5mA18 ARG 65 HA -0.01 0.04 0.42 -0.75 4.34 4.03 2h5mA18 ARG 65 HB2 -0.01 0.02 0.15 -0.04 1.90 2.01 2h5mA18 ARG 65 HB3 -0.00 0.14 0.15 -0.04 1.80 2.04 2h5mA18 ARG 65 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.59 2h5mA18 ARG 65 HG3 0.00 0.00 -0.00 -0.04 1.67 1.63 2h5mA18 ARG 65 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2h5mA18 ARG 65 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2h5mA18 GLU 66 H -0.02 0.35 -0.37 -0.55 8.60 8.02 2h5mA18 GLU 66 HA 0.00 0.01 0.40 -0.75 4.29 3.95 2h5mA18 GLU 66 HB2 -0.03 0.21 0.17 -0.04 2.09 2.40 2h5mA18 GLU 66 HB3 0.03 -0.07 0.05 -0.04 1.99 1.96 2h5mA18 GLU 66 HG2 0.05 -0.06 0.03 -0.04 2.34 2.31 2h5mA18 GLU 66 HG3 0.05 0.38 0.07 -0.04 2.34 2.80 2h5mA18 ASN 67 H -0.08 0.33 -0.30 -0.55 8.53 7.93 2h5mA18 ASN 67 HA -0.02 0.18 0.88 -0.75 4.76 5.04 2h5mA18 ASN 67 HB2 -0.12 0.05 0.07 -0.04 2.88 2.84 2h5mA18 ASN 67 HB3 -0.02 -0.04 0.13 -0.04 2.79 2.83 2h5mA18 ASN 67 HD21 -0.42 0.19 -0.03 -0.04 7.03 6.73 2h5mA18 ASN 67 HD22 -0.11 -0.06 -0.07 -0.04 7.74 7.46 2h5mA18 ASN 68 H -0.02 0.23 -0.28 -0.55 8.53 7.91 2h5mA18 ASN 68 HA -0.01 0.03 0.34 -0.75 4.76 4.37 2h5mA18 ASN 68 HB2 0.00 -0.01 -0.12 -0.04 2.88 2.70 2h5mA18 ASN 68 HB3 0.01 0.10 0.15 -0.04 2.79 3.00 2h5mA18 ASN 68 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 2h5mA18 ASN 68 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 2h5mA18 LEU 69 H -0.03 0.61 0.06 -0.55 8.37 8.47 2h5mA18 LEU 69 HA 0.02 0.11 0.71 -0.75 4.35 4.43 2h5mA18 LEU 69 HB2 -0.06 -0.14 0.06 -0.04 1.64 1.46 2h5mA18 LEU 69 HB3 -0.06 0.07 0.10 -0.04 1.64 1.70 2h5mA18 LEU 69 HG -0.01 -0.00 -0.13 -0.04 1.64 1.45 2h5mA18 LEU 69 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.76 2h5mA18 LEU 69 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 2h5mA18 LYS 70 H -0.02 0.66 0.25 -0.55 8.42 8.75 2h5mA18 LYS 70 HA -0.02 0.42 1.02 -0.75 4.32 4.98 2h5mA18 LYS 70 HB2 -0.01 -0.17 0.01 -0.04 1.87 1.65 2h5mA18 LYS 70 HB3 -0.03 -0.02 -0.05 -0.04 1.79 1.65 2h5mA18 LYS 70 HG2 -0.01 -0.07 -0.06 -0.04 1.46 1.27 2h5mA18 LYS 70 HG3 -0.01 0.15 -0.08 -0.04 1.46 1.48 2h5mA18 LYS 70 HD2 -0.00 -0.08 -0.45 -0.04 1.69 1.12 2h5mA18 LYS 70 HD3 0.01 -0.16 -0.08 -0.04 1.68 1.40 2h5mA18 LYS 70 HE2 0.00 -0.09 -0.06 -0.04 2.99 2.81 2h5mA18 LYS 70 HE3 -0.00 0.06 -0.15 -0.04 2.99 2.86 2h5mA18 ILE 71 H 0.01 0.81 0.24 -0.55 8.25 8.75 2h5mA18 ILE 71 HA -0.02 0.19 0.89 -0.75 4.18 4.49 2h5mA18 ILE 71 HB 0.18 -0.06 0.01 -0.04 1.89 1.98 2h5mA18 ILE 71 HG12 -0.10 0.02 -0.19 -0.04 1.49 1.18 2h5mA18 ILE 71 HG13 -0.03 0.09 -0.25 -0.04 1.21 0.97 2h5mA18 ILE 71 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 2h5mA18 ILE 71 HD13 -0.08 0.01 -0.18 -0.04 0.88 0.59 2h5mA18 ILE 72 H 0.03 0.75 0.34 -0.55 8.25 8.82 2h5mA18 ILE 72 HA 0.04 0.16 0.88 -0.75 4.18 4.51 2h5mA18 ILE 72 HB 0.03 -0.03 -0.08 -0.04 1.89 1.76 2h5mA18 ILE 72 HG12 -0.02 0.03 -0.25 -0.04 1.49 1.20 2h5mA18 ILE 72 HG13 0.01 0.08 -0.29 -0.04 1.21 0.96 2h5mA18 ILE 72 HG23 -0.06 0.03 -0.05 -0.04 0.93 0.82 2h5mA18 ILE 72 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 2h5mA18 ALA 73 H 0.35 0.29 0.05 -0.55 8.40 8.55 2h5mA18 ALA 73 HA 0.10 0.10 1.12 -0.75 4.34 4.92 2h5mA18 ALA 73 HB3 0.08 -0.00 -0.14 -0.04 1.41 1.31 2h5mA18 SER 74 H 0.08 0.33 0.18 -0.55 8.46 8.51 2h5mA18 SER 74 HA 0.06 0.20 0.73 -0.75 4.49 4.73 2h5mA18 SER 74 HB2 0.06 -0.02 -0.00 -0.04 3.95 3.94 2h5mA18 SER 74 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 2h5mA18 CYS 75 H 0.08 0.42 0.23 -0.55 8.50 8.68 2h5mA18 CYS 75 HA 0.07 0.15 0.52 -0.75 4.58 4.56 2h5mA18 CYS 75 HB2 0.09 0.01 -0.35 -0.04 2.97 2.68 2h5mA18 CYS 75 HB3 0.09 -0.01 -0.04 -0.04 2.97 2.97 2h5mA18 SER 76 H 0.07 0.21 0.23 -0.55 8.46 8.43 2h5mA18 SER 76 HA 0.07 0.16 0.35 -0.75 4.49 4.32 2h5mA18 SER 76 HB2 0.09 -0.02 0.07 -0.04 3.95 4.05 2h5mA18 SER 76 HB3 0.06 0.06 0.12 -0.04 3.93 4.13 2h5mA18 PHE 77 H 0.20 0.03 -0.26 -0.55 8.34 7.75 2h5mA18 PHE 77 HA 0.06 0.18 0.55 -0.75 4.62 4.66 2h5mA18 PHE 77 HB2 0.01 0.06 0.07 -0.04 3.15 3.25 2h5mA18 PHE 77 HB3 0.00 -0.06 0.09 -0.04 3.06 3.05 2h5mA18 PHE 77 HD2 0.03 -0.00 -0.07 -0.04 7.28 7.20 2h5mA18 PHE 77 HE2 0.03 0.01 -0.10 -0.04 7.38 7.28 2h5mA18 PHE 77 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 2h5mA18 ALA 78 H 0.13 0.04 -0.15 -0.55 8.40 7.88 2h5mA18 ALA 78 HA -0.24 0.04 0.28 -0.75 4.34 3.67 2h5mA18 ALA 78 HB3 0.02 0.02 -0.01 -0.04 1.41 1.41 2h5mA18 LYS 79 H 0.02 0.62 -0.40 -0.55 8.42 8.11 2h5mA18 LYS 79 HA 0.02 0.02 0.36 -0.75 4.32 3.96 2h5mA18 LYS 79 HB2 0.08 0.15 -0.15 -0.04 1.87 1.92 2h5mA18 LYS 79 HB3 0.08 -0.00 -0.02 -0.04 1.79 1.80 2h5mA18 LYS 79 HG2 0.16 -0.06 -0.02 -0.04 1.46 1.49 2h5mA18 LYS 79 HG3 0.10 0.04 -0.02 -0.04 1.46 1.54 2h5mA18 LYS 79 HD2 0.09 -0.00 -0.08 -0.04 1.69 1.65 2h5mA18 LYS 79 HD3 0.13 -0.01 -0.46 -0.04 1.68 1.30 2h5mA18 LYS 79 HE2 0.13 -0.02 -0.09 -0.04 2.99 2.97 2h5mA18 LYS 79 HE3 0.06 -0.00 -0.05 -0.04 2.99 2.96 2h5mA18 HIS 80 H 0.07 0.32 -0.25 -0.55 8.41 8.01 2h5mA18 HIS 80 HA 0.01 0.08 0.36 -0.75 4.63 4.33 2h5mA18 HIS 80 HB2 0.03 0.05 0.14 -0.04 3.26 3.45 2h5mA18 HIS 80 HB3 -0.07 0.07 0.15 -0.04 3.20 3.31 2h5mA18 HIS 80 HD2 -0.00 -0.03 -0.06 -0.04 6.97 6.84 2h5mA18 HIS 80 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.66 2h5mA18 MET 81 H -0.27 0.46 -0.36 -0.55 8.47 7.76 2h5mA18 MET 81 HA -0.36 0.03 0.42 -0.75 4.52 3.86 2h5mA18 MET 81 HB2 -0.38 0.11 0.16 -0.04 2.15 2.00 2h5mA18 MET 81 HB3 -0.26 -0.04 -0.04 -0.04 2.03 1.65 2h5mA18 MET 81 HG2 -1.33 0.19 -0.10 -0.04 2.63 1.35 2h5mA18 MET 81 HG3 -0.82 -0.08 -0.12 -0.04 2.56 1.51 2h5mA18 MET 81 HE3 -0.10 -0.01 -0.04 -0.04 2.10 1.90 2h5mA18 LEU 82 H -0.31 0.63 -0.02 -0.55 8.37 8.12 2h5mA18 LEU 82 HA -0.18 0.01 0.40 -0.75 4.35 3.82 2h5mA18 LEU 82 HB2 -1.23 0.11 0.01 -0.04 1.64 0.50 2h5mA18 LEU 82 HB3 -1.21 -0.01 -0.04 -0.04 1.64 0.35 2h5mA18 LEU 82 HG -0.27 -0.08 -0.00 -0.04 1.64 1.24 2h5mA18 LEU 82 HD13 -0.40 0.02 -0.11 -0.04 0.93 0.40 2h5mA18 LEU 82 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2h5mA18 GLU 83 H -0.18 0.20 -0.68 -0.55 8.60 7.39 2h5mA18 GLU 83 HA 0.08 0.03 0.44 -0.75 4.29 4.10 2h5mA18 GLU 83 HB2 0.10 0.04 0.03 -0.04 2.09 2.22 2h5mA18 GLU 83 HB3 0.00 0.02 0.17 -0.04 1.99 2.14 2h5mA18 GLU 83 HG2 0.12 0.02 -0.16 -0.04 2.34 2.28 2h5mA18 GLU 83 HG3 0.13 -0.08 -0.01 -0.04 2.34 2.34 2h5mA18 LYS 84 H -0.22 0.37 -0.23 -0.55 8.42 7.79 2h5mA18 LYS 84 HA -0.07 0.09 0.63 -0.75 4.32 4.22 2h5mA18 LYS 84 HB2 -0.31 -0.01 0.11 -0.04 1.87 1.63 2h5mA18 LYS 84 HB3 -0.29 0.11 0.24 -0.04 1.79 1.81 2h5mA18 LYS 84 HG2 -0.14 -0.05 -0.27 -0.04 1.46 0.96 2h5mA18 LYS 84 HG3 -0.10 -0.03 0.03 -0.04 1.46 1.33 2h5mA18 LYS 84 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.54 2h5mA18 LYS 84 HD3 -0.18 0.01 0.01 -0.04 1.68 1.48 2h5mA18 LYS 84 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.84 2h5mA18 LYS 84 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2h5mA18 GLU 85 H -0.18 0.60 0.01 -0.55 8.60 8.49 2h5mA18 GLU 85 HA -0.24 0.01 0.52 -0.75 4.29 3.83 2h5mA18 GLU 85 HB2 -0.21 0.22 0.15 -0.04 2.09 2.21 2h5mA18 GLU 85 HB3 -0.64 -0.17 0.10 -0.04 1.99 1.24 2h5mA18 GLU 85 HG2 -0.57 -0.02 -0.02 -0.04 2.34 1.69 2h5mA18 GLU 85 HG3 -0.60 -0.04 0.01 -0.04 2.34 1.67 2h5mA18 ASP 86 H -0.12 0.37 0.29 -0.55 8.40 8.39 2h5mA18 ASP 86 HA -0.01 0.19 0.34 -0.75 4.63 4.39 2h5mA18 ASP 86 HB2 -0.05 0.13 0.15 -0.04 2.71 2.90 2h5mA18 ASP 86 HB3 -0.06 -0.06 0.08 -0.04 2.70 2.62 2h5mA18 SER 87 H -0.17 0.08 -0.19 -0.55 8.46 7.63 2h5mA18 SER 87 HA -0.03 0.12 0.33 -0.75 4.49 4.17 2h5mA18 SER 87 HB2 -0.26 0.01 -0.08 -0.04 3.95 3.59 2h5mA18 SER 87 HB3 -0.05 0.05 0.07 -0.04 3.93 3.95 2h5mA18 TYR 88 H -0.10 0.33 -0.58 -0.55 8.29 7.40 2h5mA18 TYR 88 HA -0.01 0.13 0.69 -0.75 4.56 4.62 2h5mA18 TYR 88 HB2 -0.09 0.26 0.08 -0.04 3.06 3.27 2h5mA18 TYR 88 HB3 -0.06 -0.07 0.12 -0.04 2.98 2.93 2h5mA18 TYR 88 HD2 -0.09 0.06 -0.21 -0.04 7.15 6.88 2h5mA18 TYR 88 HE2 -0.06 0.00 -0.09 -0.04 6.85 6.66 2h5mA18 GLN 89 H 0.10 0.44 -0.38 -0.55 8.47 8.08 2h5mA18 GLN 89 HA 0.27 0.07 0.53 -0.75 4.36 4.48 2h5mA18 GLN 89 HB2 0.08 0.24 0.17 -0.04 2.15 2.61 2h5mA18 GLN 89 HB3 0.10 -0.08 0.15 -0.04 2.02 2.15 2h5mA18 GLN 89 HG2 0.34 -0.15 -0.05 -0.04 2.40 2.50 2h5mA18 GLN 89 HG3 0.19 0.17 -0.02 -0.04 2.39 2.70 2h5mA18 GLN 89 HE21 0.08 0.42 -0.10 -0.04 6.97 7.32 2h5mA18 GLN 89 HE22 0.06 -0.00 -0.03 -0.04 7.69 7.68 2h5mA18 ASP 90 H 0.11 0.05 -0.98 -0.55 8.40 7.03 2h5mA18 ASP 90 HA 0.04 0.16 0.66 -0.75 4.63 4.74 2h5mA18 ASP 90 HB2 0.03 0.00 0.05 -0.04 2.71 2.75 2h5mA18 ASP 90 HB3 0.05 0.04 0.02 -0.04 2.70 2.76 2h5mA18 VAL 91 H 0.08 0.09 0.04 -0.55 8.24 7.90 2h5mA18 VAL 91 HA 0.01 0.26 0.87 -0.75 4.13 4.53 2h5mA18 VAL 91 HB -0.00 0.07 0.07 -0.04 2.12 2.21 2h5mA18 VAL 91 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 2h5mA18 VAL 91 HG23 0.01 0.00 0.06 -0.04 0.95 0.98 2h5mA18 TYR 92 H 0.16 0.18 0.20 -0.55 8.29 8.28 2h5mA18 TYR 92 HA -0.02 0.13 0.87 -0.75 4.56 4.78 2h5mA18 TYR 92 HB2 -0.01 -0.08 0.04 -0.04 3.06 2.97 2h5mA18 TYR 92 HB3 0.03 0.13 0.03 -0.04 2.98 3.13 2h5mA18 TYR 92 HD2 -0.00 -0.03 -0.29 -0.04 7.15 6.80 2h5mA18 TYR 92 HE2 -0.00 -0.17 -0.15 -0.04 6.85 6.49 2h5mA18 LEU 93 H -0.44 0.71 0.26 -0.55 8.37 8.36 2h5mA18 LEU 93 HA -0.23 0.11 0.55 -0.75 4.35 4.03 2h5mA18 LEU 93 HB2 -0.29 -0.02 0.23 -0.04 1.64 1.52 2h5mA18 LEU 93 HB3 -0.19 -0.04 0.07 -0.04 1.64 1.44 2h5mA18 LEU 93 HG -0.12 0.07 -0.05 -0.04 1.64 1.49 2h5mA18 LEU 93 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.75 2h5mA18 LEU 93 HD23 -0.07 0.02 -0.15 -0.04 0.89 0.65 2h5mA18 GLY 94 H -0.22 0.53 0.15 -0.55 8.43 8.34 2h5mA18 GLY 94 HA2 -0.18 0.14 0.76 -0.51 4.01 4.22 2h5mA18 GLY 94 HA3 0.07 0.12 0.24 -0.51 4.01 3.93 2h5mA18 LEU 95 H -0.11 0.14 -0.02 -0.55 8.37 7.84 2h5mA18 LEU 95 HA -0.01 0.18 0.80 -0.75 4.35 4.56 2h5mA18 LEU 95 HB2 0.19 0.02 0.14 -0.04 1.64 1.96 2h5mA18 LEU 95 HB3 0.09 0.08 0.01 -0.04 1.64 1.78 2h5mA18 LEU 95 HG -0.01 -0.03 -0.11 -0.04 1.64 1.45 2h5mA18 LEU 95 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 2h5mA18 LEU 95 HD23 -0.02 -0.02 0.07 -0.04 0.89 0.89 2h5mA18 GLU 96 H -0.21 0.09 -0.38 -0.55 8.60 7.55 2h5mA18 GLU 96 HA -0.04 0.11 0.33 -0.75 4.29 3.94 2h5mA18 GLU 96 HB2 0.04 0.04 -0.03 -0.04 2.09 2.10 2h5mA18 GLU 96 HB3 -0.04 0.06 0.02 -0.04 1.99 1.99 2h5mA18 GLU 96 HG2 -0.08 0.11 -0.02 -0.04 2.34 2.31 2h5mA18 GLU 96 HG3 -0.18 -0.02 -0.10 -0.04 2.34 2.01 2h5mA18 HIS 97 H -0.51 -0.13 -0.09 -0.55 8.41 7.14 2h5mA18 HIS 97 HA -0.06 0.17 0.36 -0.75 4.63 4.33 2h5mA18 HIS 97 HB2 0.00 0.01 0.01 -0.04 3.26 3.24 2h5mA18 HIS 97 HB3 -0.03 0.25 -0.05 -0.04 3.20 3.33 2h5mA18 HIS 97 HD2 -0.03 0.00 -0.24 -0.04 6.97 6.66 2h5mA18 HIS 97 HE1 -0.04 0.03 -0.05 -0.04 7.75 7.65 2h5mA18 HIS 98 H -0.68 -0.03 0.09 -0.55 8.41 7.25 2h5mA18 HIS 98 HA -0.03 0.16 0.55 -0.75 4.63 4.55 2h5mA18 HIS 98 HB2 -0.15 0.10 0.05 -0.04 3.26 3.23 2h5mA18 HIS 98 HB3 -0.46 -0.07 0.07 -0.04 3.20 2.71 2h5mA18 HIS 98 HD2 -0.08 -0.33 -0.47 -0.04 6.97 6.04 2h5mA18 HIS 98 HE1 -0.12 -0.02 -0.08 -0.04 7.75 7.48 2h5mA18 HIS 99 H -0.86 -0.14 -0.07 -0.55 8.41 6.80 2h5mA18 HIS 99 HA -0.31 0.14 0.28 -0.75 4.63 3.98 2h5mA18 HIS 99 HB2 -0.07 0.22 -0.07 -0.04 3.26 3.30 2h5mA18 HIS 99 HB3 -0.07 -0.06 0.12 -0.04 3.20 3.15 2h5mA18 HIS 99 HD2 -0.06 0.13 0.08 -0.04 6.97 7.07 2h5mA18 HIS 99 HE1 0.01 0.07 -0.18 -0.04 7.75 7.60 2h5mA18 HIS 100 H 0.10 0.18 0.11 -0.55 8.41 8.26 2h5mA18 HIS 100 HA 0.04 0.09 0.40 -0.75 4.63 4.40 2h5mA18 HIS 100 HB2 0.04 0.03 -0.09 -0.04 3.26 3.20 2h5mA18 HIS 100 HB3 0.09 -0.08 0.15 -0.04 3.20 3.32 2h5mA18 HIS 100 HD2 0.05 0.06 -0.01 -0.04 6.97 7.03 2h5mA18 HIS 100 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74 2h5mA18 HIS 101 H 0.15 0.18 0.27 -0.55 8.41 8.47 2h5mA18 HIS 101 HA 0.14 0.13 0.51 -0.75 4.63 4.65 2h5mA18 HIS 101 HB2 -0.15 0.09 -0.25 -0.04 3.26 2.91 2h5mA18 HIS 101 HB3 -0.16 -0.11 0.02 -0.04 3.20 2.91 2h5mA18 HIS 101 HD2 0.11 0.06 0.04 -0.04 6.97 7.13 2h5mA18 HIS 101 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 2h5mA18 HIS 102 H 0.19 0.07 0.09 -0.55 8.41 8.21 2h5mA18 HIS 102 HA -0.02 0.20 0.55 -0.75 4.63 4.60 2h5mA18 HIS 102 HB2 0.07 0.00 0.03 -0.04 3.26 3.32 2h5mA18 HIS 102 HB3 0.07 0.01 0.11 -0.04 3.20 3.35 2h5mA18 HIS 102 HD2 -0.00 0.00 0.02 -0.04 6.97 6.95 2h5mA18 HIS 102 HE1 0.03 0.00 0.02 -0.04 7.75 7.76