============================================================================= 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 4.589 7.216 1.785 -99.200 -91.000 TYR 14 0.840 11.041 6.317 -4.370 -99.200 -91.000 TYR 28 0.840 0.209 7.683 -1.516 -99.200 -91.000 PHE 30 1.000 -3.958 12.254 -2.512 -99.200 -91.000 HIS 40 0.900 2.766 0.021 -8.940 -99.200 -91.000 HIS 63 0.900 0.360 12.094 5.115 -99.200 -91.000 PHE 77 1.000 1.838 -8.173 -0.448 -99.200 -91.000 HIS 80 0.900 -4.122 -12.094 2.242 -99.200 -91.000 TYR 88 0.840 -1.608 -2.147 8.430 -99.200 -91.000 TYR 92 0.840 -9.877 -3.040 2.530 -99.200 -91.000 HIS 97 0.900 -24.195 -2.728 -4.137 -99.200 -91.000 HIS 98 0.900 -20.953 -9.006 -4.732 -99.200 -91.000 HIS 99 0.900 -19.650 -1.636 -9.135 -99.200 -91.000 HIS 100 0.900 -21.153 -8.874 -12.577 -99.200 -91.000 HIS 101 0.900 -15.907 -9.331 -13.337 -99.200 -91.000 HIS 102 0.900 -18.235 -1.904 -15.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h5mA4 MET 1 HA 0.01 -0.03 0.15 -0.75 4.52 3.89 2h5mA4 MET 1 HB2 0.01 0.01 -0.14 -0.04 2.15 1.99 2h5mA4 MET 1 HB3 0.01 -0.06 0.03 -0.04 2.03 1.96 2h5mA4 MET 1 HG2 0.01 -0.00 0.02 -0.04 2.63 2.61 2h5mA4 MET 1 HG3 0.01 0.00 0.01 -0.04 2.56 2.54 2h5mA4 MET 1 HE3 0.01 0.00 -0.00 -0.04 2.10 2.06 2h5mA4 SER 2 H 0.01 0.10 0.04 -0.55 8.46 8.06 2h5mA4 SER 2 HA 0.01 0.09 0.56 -0.75 4.49 4.40 2h5mA4 SER 2 HB2 0.00 -0.00 0.23 -0.04 3.95 4.14 2h5mA4 SER 2 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 2h5mA4 ASN 3 H 0.01 0.51 0.30 -0.55 8.53 8.80 2h5mA4 ASN 3 HA 0.00 0.01 0.53 -0.75 4.76 4.55 2h5mA4 ASN 3 HB2 0.01 0.07 -0.27 -0.04 2.88 2.65 2h5mA4 ASN 3 HB3 0.01 0.05 -0.10 -0.04 2.79 2.71 2h5mA4 ASN 3 HD21 0.01 0.04 -0.06 -0.04 7.03 6.97 2h5mA4 ASN 3 HD22 0.00 -0.03 -0.11 -0.04 7.74 7.57 2h5mA4 LEU 4 H 0.00 0.09 -0.02 -0.55 8.37 7.89 2h5mA4 LEU 4 HA 0.01 0.19 0.85 -0.75 4.35 4.65 2h5mA4 LEU 4 HB2 0.00 -0.01 0.09 -0.04 1.64 1.67 2h5mA4 LEU 4 HB3 0.01 0.06 -0.03 -0.04 1.64 1.64 2h5mA4 LEU 4 HG -0.00 0.04 0.13 -0.04 1.64 1.76 2h5mA4 LEU 4 HD13 -0.00 0.00 0.02 -0.04 0.93 0.92 2h5mA4 LEU 4 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 2h5mA4 GLU 5 H -0.01 0.04 0.08 -0.55 8.60 8.16 2h5mA4 GLU 5 HA -0.02 -0.03 0.39 -0.75 4.29 3.87 2h5mA4 GLU 5 HB2 -0.03 0.33 0.18 -0.04 2.09 2.53 2h5mA4 GLU 5 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 2h5mA4 GLU 5 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.26 2h5mA4 GLU 5 HG3 -0.01 -0.20 -0.37 -0.04 2.34 1.72 2h5mA4 ILE 6 H -0.03 0.12 0.05 -0.55 8.25 7.84 2h5mA4 ILE 6 HA -0.03 0.11 0.47 -0.75 4.18 3.96 2h5mA4 ILE 6 HB -0.05 0.02 0.17 -0.04 1.89 1.99 2h5mA4 ILE 6 HG12 -0.04 -0.01 -0.10 -0.04 1.49 1.30 2h5mA4 ILE 6 HG13 -0.04 -0.10 0.03 -0.04 1.21 1.05 2h5mA4 ILE 6 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2h5mA4 ILE 6 HD13 -0.10 0.01 -0.03 -0.04 0.88 0.72 2h5mA4 LYS 7 H -0.19 0.60 0.26 -0.55 8.42 8.53 2h5mA4 LYS 7 HA -0.16 -0.01 0.55 -0.75 4.32 3.95 2h5mA4 LYS 7 HB2 -1.25 0.07 0.18 -0.04 1.87 0.83 2h5mA4 LYS 7 HB3 -0.43 -0.06 0.00 -0.04 1.79 1.26 2h5mA4 LYS 7 HG2 -0.17 0.17 0.17 -0.04 1.46 1.59 2h5mA4 LYS 7 HG3 -0.14 0.04 0.02 -0.04 1.46 1.34 2h5mA4 LYS 7 HD2 -0.09 -0.06 -0.01 -0.04 1.69 1.48 2h5mA4 LYS 7 HD3 -0.07 -0.12 -0.11 -0.04 1.68 1.33 2h5mA4 LYS 7 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2h5mA4 LYS 7 HE3 -0.02 -0.09 -0.03 -0.04 2.99 2.81 2h5mA4 GLN 8 H -0.07 0.16 0.23 -0.55 8.47 8.25 2h5mA4 GLN 8 HA -0.06 0.32 1.15 -0.75 4.36 5.02 2h5mA4 GLN 8 HB2 -0.10 -0.04 -0.02 -0.04 2.15 1.95 2h5mA4 GLN 8 HB3 0.28 0.01 -0.01 -0.04 2.02 2.25 2h5mA4 GLN 8 HG2 0.04 0.01 0.20 -0.04 2.40 2.62 2h5mA4 GLN 8 HG3 0.02 -0.02 0.12 -0.04 2.39 2.47 2h5mA4 GLN 8 HE21 0.04 0.00 0.05 -0.04 6.97 7.02 2h5mA4 GLN 8 HE22 0.04 -0.00 0.02 -0.04 7.69 7.71 2h5mA4 GLY 9 H 0.02 0.80 0.35 -0.55 8.43 9.05 2h5mA4 GLY 9 HA2 0.02 0.05 0.59 -0.51 4.01 4.17 2h5mA4 GLY 9 HA3 0.16 0.08 0.29 -0.51 4.01 4.02 2h5mA4 GLU 10 H -0.01 0.18 0.15 -0.55 8.60 8.38 2h5mA4 GLU 10 HA -0.04 0.05 0.34 -0.75 4.29 3.88 2h5mA4 GLU 10 HB2 -0.06 0.03 0.17 -0.04 2.09 2.19 2h5mA4 GLU 10 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.95 2h5mA4 GLU 10 HG2 -0.03 0.00 -0.62 -0.04 2.34 1.65 2h5mA4 GLU 10 HG3 -0.09 0.04 0.02 -0.04 2.34 2.26 2h5mA4 ASN 11 H -0.11 0.01 -0.27 -0.55 8.53 7.61 2h5mA4 ASN 11 HA -0.34 -0.02 0.25 -0.75 4.76 3.89 2h5mA4 ASN 11 HB2 -0.21 0.14 -0.10 -0.04 2.88 2.68 2h5mA4 ASN 11 HB3 -0.66 0.21 0.40 -0.04 2.79 2.70 2h5mA4 ASN 11 HD21 0.08 0.03 0.03 -0.04 7.03 7.12 2h5mA4 ASN 11 HD22 0.27 -0.00 0.02 -0.04 7.74 7.98 2h5mA4 LYS 12 H -0.25 0.19 -0.21 -0.55 8.42 7.60 2h5mA4 LYS 12 HA -0.25 0.17 0.97 -0.75 4.32 4.45 2h5mA4 LYS 12 HB2 -0.15 -0.02 -0.04 -0.04 1.87 1.63 2h5mA4 LYS 12 HB3 -0.06 0.19 0.01 -0.04 1.79 1.88 2h5mA4 LYS 12 HG2 0.26 -0.05 -0.39 -0.04 1.46 1.24 2h5mA4 LYS 12 HG3 0.10 0.06 -0.17 -0.04 1.46 1.40 2h5mA4 LYS 12 HD2 0.04 -0.08 -0.20 -0.04 1.69 1.41 2h5mA4 LYS 12 HD3 -0.04 -0.01 -0.13 -0.04 1.68 1.47 2h5mA4 LYS 12 HE2 -0.20 0.03 -0.10 -0.04 2.99 2.68 2h5mA4 LYS 12 HE3 -0.50 -0.01 -0.13 -0.04 2.99 2.30 2h5mA4 PHE 13 H 0.18 0.47 0.28 -0.55 8.34 8.72 2h5mA4 PHE 13 HA 0.06 0.26 0.98 -0.75 4.62 5.17 2h5mA4 PHE 13 HB2 0.11 -0.04 0.20 -0.04 3.15 3.38 2h5mA4 PHE 13 HB3 0.04 -0.02 -0.02 -0.04 3.06 3.02 2h5mA4 PHE 13 HD2 0.08 0.04 -0.11 -0.04 7.28 7.26 2h5mA4 PHE 13 HE2 -0.08 0.02 -0.14 -0.04 7.38 7.14 2h5mA4 PHE 13 HZ -0.08 0.04 -0.11 -0.04 7.32 7.13 2h5mA4 TYR 14 H -0.04 0.94 0.29 -0.55 8.29 8.92 2h5mA4 TYR 14 HA 0.09 0.29 1.21 -0.75 4.56 5.40 2h5mA4 TYR 14 HB2 0.04 -0.01 -0.09 -0.04 3.06 2.96 2h5mA4 TYR 14 HB3 0.06 -0.07 -0.16 -0.04 2.98 2.77 2h5mA4 TYR 14 HD2 0.02 -0.01 -0.26 -0.04 7.15 6.87 2h5mA4 TYR 14 HE2 -0.00 -0.06 -0.21 -0.04 6.85 6.54 2h5mA4 ILE 15 H 0.13 0.74 0.36 -0.55 8.25 8.92 2h5mA4 ILE 15 HA -0.01 0.49 0.90 -0.75 4.18 4.80 2h5mA4 ILE 15 HB 0.05 -0.08 0.22 -0.04 1.89 2.05 2h5mA4 ILE 15 HG12 -0.00 0.03 -0.38 -0.04 1.49 1.09 2h5mA4 ILE 15 HG13 0.03 0.01 -0.11 -0.04 1.21 1.10 2h5mA4 ILE 15 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 2h5mA4 ILE 15 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 2h5mA4 GLY 16 H 0.01 0.64 0.26 -0.55 8.43 8.79 2h5mA4 GLY 16 HA2 0.05 0.05 0.54 -0.51 4.01 4.13 2h5mA4 GLY 16 HA3 0.11 0.06 0.36 -0.51 4.01 4.03 2h5mA4 ASP 17 H 0.04 0.23 0.25 -0.55 8.40 8.37 2h5mA4 ASP 17 HA 0.02 0.09 0.47 -0.75 4.63 4.45 2h5mA4 ASP 17 HB2 0.02 0.10 0.19 -0.04 2.71 2.98 2h5mA4 ASP 17 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 2h5mA4 ASP 18 H 0.08 0.15 -0.31 -0.55 8.40 7.77 2h5mA4 ASP 18 HA 0.08 0.17 0.50 -0.75 4.63 4.63 2h5mA4 ASP 18 HB2 0.03 0.18 0.00 -0.04 2.71 2.89 2h5mA4 ASP 18 HB3 0.04 0.03 -0.19 -0.04 2.70 2.54 2h5mA4 GLU 19 H 0.08 0.22 0.07 -0.55 8.60 8.43 2h5mA4 GLU 19 HA 0.03 0.14 0.32 -0.75 4.29 4.01 2h5mA4 GLU 19 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 2h5mA4 GLU 19 HB3 -0.13 0.05 -0.02 -0.04 1.99 1.85 2h5mA4 GLU 19 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 2h5mA4 GLU 19 HG3 0.20 0.04 -0.02 -0.04 2.34 2.52 2h5mA4 ASN 20 H 0.00 0.09 -0.20 -0.55 8.53 7.88 2h5mA4 ASN 20 HA -0.04 0.19 0.56 -0.75 4.76 4.72 2h5mA4 ASN 20 HB2 -0.01 -0.01 -0.00 -0.04 2.88 2.82 2h5mA4 ASN 20 HB3 -0.02 0.05 0.11 -0.04 2.79 2.90 2h5mA4 ASN 20 HD21 -0.03 0.03 0.01 -0.04 7.03 7.00 2h5mA4 ASN 20 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.64 2h5mA4 ASN 21 H 0.03 0.25 -0.91 -0.55 8.53 7.35 2h5mA4 ASN 21 HA 0.02 0.23 0.75 -0.75 4.76 5.01 2h5mA4 ASN 21 HB2 0.04 -0.12 -0.01 -0.04 2.88 2.75 2h5mA4 ASN 21 HB3 0.04 -0.07 0.21 -0.04 2.79 2.93 2h5mA4 ASN 21 HD21 0.02 -0.17 -0.25 -0.04 7.03 6.59 2h5mA4 ASN 21 HD22 0.01 0.04 -0.11 -0.04 7.74 7.64 2h5mA4 ALA 22 H 0.03 0.16 -0.41 -0.55 8.40 7.63 2h5mA4 ALA 22 HA 0.15 0.06 0.29 -0.75 4.34 4.09 2h5mA4 ALA 22 HB3 0.07 0.00 -0.05 -0.04 1.41 1.39 2h5mA4 LEU 23 H 0.07 0.60 0.57 -0.55 8.37 9.07 2h5mA4 LEU 23 HA 0.02 0.08 0.52 -0.75 4.35 4.22 2h5mA4 LEU 23 HB2 0.04 -0.01 0.19 -0.04 1.64 1.81 2h5mA4 LEU 23 HB3 0.02 -0.15 0.10 -0.04 1.64 1.58 2h5mA4 LEU 23 HG 0.03 0.25 0.24 -0.04 1.64 2.12 2h5mA4 LEU 23 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 2h5mA4 LEU 23 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 2h5mA4 ALA 24 H 0.08 0.34 0.13 -0.55 8.40 8.41 2h5mA4 ALA 24 HA 0.04 0.59 1.01 -0.75 4.34 5.23 2h5mA4 ALA 24 HB3 0.05 -0.08 0.02 -0.04 1.41 1.36 2h5mA4 GLU 25 H 0.08 0.67 0.23 -0.55 8.60 9.04 2h5mA4 GLU 25 HA 0.20 0.42 1.12 -0.75 4.29 5.26 2h5mA4 GLU 25 HB2 0.16 0.04 -0.07 -0.04 2.09 2.18 2h5mA4 GLU 25 HB3 0.16 0.00 -0.18 -0.04 1.99 1.93 2h5mA4 GLU 25 HG2 0.06 0.10 -0.04 -0.04 2.34 2.41 2h5mA4 GLU 25 HG3 0.16 -0.19 -0.08 -0.04 2.34 2.19 2h5mA4 ILE 26 H 0.20 0.68 0.31 -0.55 8.25 8.90 2h5mA4 ILE 26 HA 0.14 0.17 1.03 -0.75 4.18 4.77 2h5mA4 ILE 26 HB 0.15 -0.06 -0.07 -0.04 1.89 1.87 2h5mA4 ILE 26 HG12 0.18 0.04 -0.26 -0.04 1.49 1.41 2h5mA4 ILE 26 HG13 0.11 0.05 0.10 -0.04 1.21 1.43 2h5mA4 ILE 26 HG23 0.28 0.03 0.04 -0.04 0.93 1.24 2h5mA4 ILE 26 HD13 0.08 -0.00 -0.13 -0.04 0.88 0.78 2h5mA4 THR 27 H -0.05 0.48 0.34 -0.55 8.28 8.50 2h5mA4 THR 27 HA -0.16 0.30 1.19 -0.75 4.39 4.97 2h5mA4 THR 27 HB -0.29 0.11 0.06 -0.04 4.32 4.16 2h5mA4 THR 27 HG23 -0.22 0.01 -0.13 -0.04 1.22 0.84 2h5mA4 TYR 28 H -0.47 0.64 0.37 -0.55 8.29 8.28 2h5mA4 TYR 28 HA -0.10 0.17 0.89 -0.75 4.56 4.76 2h5mA4 TYR 28 HB2 -0.17 -0.01 -0.16 -0.04 3.06 2.68 2h5mA4 TYR 28 HB3 -0.07 -0.04 -0.21 -0.04 2.98 2.63 2h5mA4 TYR 28 HD2 -0.23 -0.05 -0.24 -0.04 7.15 6.59 2h5mA4 TYR 28 HE2 -0.29 -0.04 -0.15 -0.04 6.85 6.33 2h5mA4 ARG 29 H -0.02 0.49 0.26 -0.55 8.46 8.64 2h5mA4 ARG 29 HA -0.07 0.22 1.03 -0.75 4.34 4.76 2h5mA4 ARG 29 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 2h5mA4 ARG 29 HB3 0.02 0.05 -0.02 -0.04 1.80 1.80 2h5mA4 ARG 29 HG2 -0.07 0.10 -0.02 -0.04 1.67 1.65 2h5mA4 ARG 29 HG3 -0.09 -0.09 -0.26 -0.04 1.67 1.19 2h5mA4 ARG 29 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2h5mA4 ARG 29 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.12 2h5mA4 PHE 30 H 0.24 0.20 0.14 -0.55 8.34 8.37 2h5mA4 PHE 30 HA 0.05 0.22 0.69 -0.75 4.62 4.82 2h5mA4 PHE 30 HB2 0.02 0.02 0.25 -0.04 3.15 3.40 2h5mA4 PHE 30 HB3 0.03 -0.11 0.14 -0.04 3.06 3.08 2h5mA4 PHE 30 HD2 0.04 0.13 0.09 -0.04 7.28 7.49 2h5mA4 PHE 30 HE2 0.08 0.03 -0.02 -0.04 7.38 7.43 2h5mA4 PHE 30 HZ 0.15 -0.00 -0.05 -0.04 7.32 7.37 2h5mA4 VAL 31 H 0.06 0.50 0.42 -0.55 8.24 8.67 2h5mA4 VAL 31 HA 0.06 0.13 0.61 -0.75 4.13 4.17 2h5mA4 VAL 31 HB 0.03 0.01 0.05 -0.04 2.12 2.16 2h5mA4 VAL 31 HG13 0.02 0.02 -0.01 -0.04 0.97 0.95 2h5mA4 VAL 31 HG23 0.02 0.04 -0.08 -0.04 0.95 0.90 2h5mA4 ASP 32 H 0.10 0.26 0.03 -0.55 8.40 8.24 2h5mA4 ASP 32 HA 0.05 0.24 0.70 -0.75 4.63 4.87 2h5mA4 ASP 32 HB2 0.03 0.04 -0.21 -0.04 2.71 2.54 2h5mA4 ASP 32 HB3 0.04 -0.03 0.03 -0.04 2.70 2.70 2h5mA4 ASN 33 H 0.17 0.17 -0.20 -0.55 8.53 8.12 2h5mA4 ASN 33 HA 0.16 0.04 0.37 -0.75 4.76 4.58 2h5mA4 ASN 33 HB2 0.02 -0.01 -0.11 -0.04 2.88 2.75 2h5mA4 ASN 33 HB3 0.04 0.17 0.23 -0.04 2.79 3.20 2h5mA4 ASN 33 HD21 -0.09 -0.03 0.01 -0.04 7.03 6.88 2h5mA4 ASN 33 HD22 -0.08 0.01 -0.01 -0.04 7.74 7.62 2h5mA4 ASN 34 H 0.07 0.74 0.29 -0.55 8.53 9.09 2h5mA4 ASN 34 HA 0.09 0.19 0.62 -0.75 4.76 4.91 2h5mA4 ASN 34 HB2 0.04 0.01 0.19 -0.04 2.88 3.08 2h5mA4 ASN 34 HB3 0.03 0.02 0.29 -0.04 2.79 3.09 2h5mA4 ASN 34 HD21 0.02 0.36 0.18 -0.04 7.03 7.55 2h5mA4 ASN 34 HD22 0.01 0.07 0.09 -0.04 7.74 7.88 2h5mA4 GLU 35 H 0.12 -0.01 -1.06 -0.55 8.60 7.10 2h5mA4 GLU 35 HA 0.02 0.31 0.88 -0.75 4.29 4.74 2h5mA4 GLU 35 HB2 0.03 0.06 -0.21 -0.04 2.09 1.93 2h5mA4 GLU 35 HB3 0.04 -0.21 0.02 -0.04 1.99 1.79 2h5mA4 GLU 35 HG2 0.01 -0.04 -0.17 -0.04 2.34 2.11 2h5mA4 GLU 35 HG3 0.01 0.09 0.00 -0.04 2.34 2.41 2h5mA4 ILE 36 H -0.03 0.80 0.20 -0.55 8.25 8.67 2h5mA4 ILE 36 HA -0.12 0.23 1.04 -0.75 4.18 4.58 2h5mA4 ILE 36 HB -0.14 -0.07 -0.16 -0.04 1.89 1.48 2h5mA4 ILE 36 HG12 -0.11 0.01 -0.15 -0.04 1.49 1.20 2h5mA4 ILE 36 HG13 -0.09 -0.00 0.04 -0.04 1.21 1.12 2h5mA4 ILE 36 HG23 -0.62 -0.00 -0.30 -0.04 0.93 -0.03 2h5mA4 ILE 36 HD13 -0.23 -0.00 -0.16 -0.04 0.88 0.45 2h5mA4 ASN 37 H -0.03 0.62 0.35 -0.55 8.53 8.93 2h5mA4 ASN 37 HA 0.02 0.43 1.10 -0.75 4.76 5.55 2h5mA4 ASN 37 HB2 0.01 0.00 -0.02 -0.04 2.88 2.83 2h5mA4 ASN 37 HB3 0.00 -0.03 0.16 -0.04 2.79 2.88 2h5mA4 ASN 37 HD21 0.00 -0.09 -0.30 -0.04 7.03 6.60 2h5mA4 ASN 37 HD22 0.02 -0.01 -0.22 -0.04 7.74 7.49 2h5mA4 ILE 38 H 0.03 0.80 0.48 -0.55 8.25 9.01 2h5mA4 ILE 38 HA 0.04 0.28 0.91 -0.75 4.18 4.65 2h5mA4 ILE 38 HB 0.03 -0.15 0.23 -0.04 1.89 1.96 2h5mA4 ILE 38 HG12 0.06 0.03 -0.07 -0.04 1.49 1.47 2h5mA4 ILE 38 HG13 0.02 0.09 -0.00 -0.04 1.21 1.28 2h5mA4 ILE 38 HG23 0.05 0.00 -0.11 -0.04 0.93 0.84 2h5mA4 ILE 38 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 2h5mA4 ASP 39 H -0.06 0.48 0.33 -0.55 8.40 8.60 2h5mA4 ASP 39 HA 0.00 0.07 0.59 -0.75 4.63 4.54 2h5mA4 ASP 39 HB2 -0.09 0.07 0.10 -0.04 2.71 2.75 2h5mA4 ASP 39 HB3 -0.21 -0.05 0.13 -0.04 2.70 2.52 2h5mA4 HIS 40 H -0.24 0.19 0.25 -0.55 8.41 8.07 2h5mA4 HIS 40 HA 0.04 0.14 0.85 -0.75 4.63 4.90 2h5mA4 HIS 40 HB2 0.01 -0.02 0.08 -0.04 3.26 3.29 2h5mA4 HIS 40 HB3 0.01 0.09 -0.16 -0.04 3.20 3.10 2h5mA4 HIS 40 HD2 0.02 -0.03 -0.45 -0.04 6.97 6.46 2h5mA4 HIS 40 HE1 -0.03 0.05 -0.06 -0.04 7.75 7.67 2h5mA4 THR 41 H 0.18 0.22 0.12 -0.55 8.28 8.24 2h5mA4 THR 41 HA 0.18 0.28 0.99 -0.75 4.39 5.09 2h5mA4 THR 41 HB 0.23 -0.06 0.15 -0.04 4.32 4.60 2h5mA4 THR 41 HG23 0.21 0.01 -0.05 -0.04 1.22 1.35 2h5mA4 GLY 42 H 0.12 0.76 0.24 -0.55 8.43 9.00 2h5mA4 GLY 42 HA2 -0.07 0.17 1.03 -0.51 4.01 4.64 2h5mA4 GLY 42 HA3 -0.02 0.06 0.38 -0.51 4.01 3.92 2h5mA4 VAL 43 H -0.13 0.20 0.06 -0.55 8.24 7.83 2h5mA4 VAL 43 HA 0.01 0.06 0.87 -0.75 4.13 4.31 2h5mA4 VAL 43 HB -0.12 0.07 -0.00 -0.04 2.12 2.03 2h5mA4 VAL 43 HG13 0.03 -0.00 -0.03 -0.04 0.97 0.94 2h5mA4 VAL 43 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 2h5mA4 SER 44 H 0.00 -0.01 0.12 -0.55 8.46 8.03 2h5mA4 SER 44 HA -0.02 0.17 0.52 -0.75 4.49 4.41 2h5mA4 SER 44 HB2 0.00 -0.14 -0.02 -0.04 3.95 3.76 2h5mA4 SER 44 HB3 0.00 0.07 0.09 -0.04 3.93 4.05 2h5mA4 ASP 45 H -0.02 0.29 0.14 -0.55 8.40 8.27 2h5mA4 ASP 45 HA -0.01 -0.07 0.81 -0.75 4.63 4.60 2h5mA4 ASP 45 HB2 -0.05 0.08 -0.17 -0.04 2.71 2.53 2h5mA4 ASP 45 HB3 -0.04 0.08 0.10 -0.04 2.70 2.80 2h5mA4 GLU 46 H -0.00 -0.12 0.13 -0.55 8.60 8.06 2h5mA4 GLU 46 HA -0.01 0.31 0.95 -0.75 4.29 4.79 2h5mA4 GLU 46 HB2 0.00 -0.10 0.07 -0.04 2.09 2.03 2h5mA4 GLU 46 HB3 -0.00 0.09 0.03 -0.04 1.99 2.06 2h5mA4 GLU 46 HG2 -0.00 0.12 -0.08 -0.04 2.34 2.34 2h5mA4 GLU 46 HG3 -0.00 -0.15 -0.30 -0.04 2.34 1.84 2h5mA4 LEU 47 H 0.00 -0.17 0.18 -0.55 8.37 7.84 2h5mA4 LEU 47 HA 0.00 0.31 0.83 -0.75 4.35 4.73 2h5mA4 LEU 47 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 2h5mA4 LEU 47 HB3 0.01 -0.18 0.12 -0.04 1.64 1.54 2h5mA4 LEU 47 HG 0.01 0.07 -0.10 -0.04 1.64 1.57 2h5mA4 LEU 47 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2h5mA4 LEU 47 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.77 2h5mA4 GLY 48 H 0.01 -0.18 0.13 -0.55 8.43 7.84 2h5mA4 GLY 48 HA2 0.01 0.04 0.28 -0.51 4.01 3.82 2h5mA4 GLY 48 HA3 0.01 0.34 0.88 -0.51 4.01 4.73 2h5mA4 GLY 49 H 0.02 -0.08 -0.03 -0.55 8.43 7.79 2h5mA4 GLY 49 HA2 0.04 0.27 0.82 -0.51 4.01 4.63 2h5mA4 GLY 49 HA3 0.03 0.09 0.32 -0.51 4.01 3.94 2h5mA4 GLN 50 H 0.04 0.24 -0.02 -0.55 8.47 8.18 2h5mA4 GLN 50 HA 0.03 0.22 0.99 -0.75 4.36 4.84 2h5mA4 GLN 50 HB2 0.03 0.16 0.19 -0.04 2.15 2.48 2h5mA4 GLN 50 HB3 0.03 -0.08 0.09 -0.04 2.02 2.02 2h5mA4 GLN 50 HG2 0.01 0.10 -0.02 -0.04 2.40 2.45 2h5mA4 GLN 50 HG3 0.02 0.10 -0.05 -0.04 2.39 2.42 2h5mA4 GLN 50 HE21 0.01 0.32 0.20 -0.04 6.97 7.45 2h5mA4 GLN 50 HE22 0.00 0.01 0.11 -0.04 7.69 7.77 2h5mA4 GLY 51 H 0.03 0.27 0.15 -0.55 8.43 8.33 2h5mA4 GLY 51 HA2 0.07 0.20 0.64 -0.51 4.01 4.40 2h5mA4 GLY 51 HA3 0.04 0.14 0.34 -0.51 4.01 4.02 2h5mA4 VAL 52 H 0.05 0.12 -0.44 -0.55 8.24 7.42 2h5mA4 VAL 52 HA 0.03 0.12 0.38 -0.75 4.13 3.90 2h5mA4 VAL 52 HB 0.04 0.03 0.03 -0.04 2.12 2.18 2h5mA4 VAL 52 HG13 0.03 0.02 -0.03 -0.04 0.97 0.94 2h5mA4 VAL 52 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 2h5mA4 GLY 53 H 0.10 0.22 -0.28 -0.55 8.43 7.92 2h5mA4 GLY 53 HA2 0.12 0.08 0.31 -0.51 4.01 4.00 2h5mA4 GLY 53 HA3 0.22 0.12 0.21 -0.51 4.01 4.06 2h5mA4 LYS 54 H 0.08 0.22 -0.48 -0.55 8.42 7.68 2h5mA4 LYS 54 HA 0.08 0.07 0.39 -0.75 4.32 4.10 2h5mA4 LYS 54 HB2 0.06 0.19 0.12 -0.04 1.87 2.21 2h5mA4 LYS 54 HB3 0.13 0.02 0.02 -0.04 1.79 1.91 2h5mA4 LYS 54 HG2 0.09 0.03 0.00 -0.04 1.46 1.55 2h5mA4 LYS 54 HG3 0.08 -0.12 0.04 -0.04 1.46 1.42 2h5mA4 LYS 54 HD2 0.05 -0.08 0.06 -0.04 1.69 1.67 2h5mA4 LYS 54 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 2h5mA4 LYS 54 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2h5mA4 LYS 54 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2h5mA4 LYS 55 H 0.03 0.29 -0.21 -0.55 8.42 7.98 2h5mA4 LYS 55 HA -0.02 0.08 0.37 -0.75 4.32 3.99 2h5mA4 LYS 55 HB2 0.00 0.11 0.17 -0.04 1.87 2.12 2h5mA4 LYS 55 HB3 -0.04 0.01 -0.05 -0.04 1.79 1.67 2h5mA4 LYS 55 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 2h5mA4 LYS 55 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 2h5mA4 LYS 55 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 2h5mA4 LYS 55 HD3 0.02 0.11 0.01 -0.04 1.68 1.77 2h5mA4 LYS 55 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2h5mA4 LYS 55 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2h5mA4 LEU 56 H -0.00 0.36 -0.25 -0.55 8.37 7.93 2h5mA4 LEU 56 HA -0.10 0.07 0.37 -0.75 4.35 3.94 2h5mA4 LEU 56 HB2 0.05 0.06 0.06 -0.04 1.64 1.77 2h5mA4 LEU 56 HB3 0.09 0.00 -0.06 -0.04 1.64 1.63 2h5mA4 LEU 56 HG 0.04 0.09 -0.04 -0.04 1.64 1.69 2h5mA4 LEU 56 HD13 0.10 -0.03 -0.33 -0.04 0.93 0.63 2h5mA4 LEU 56 HD23 0.08 0.02 -0.16 -0.04 0.89 0.79 2h5mA4 LEU 57 H -0.05 0.54 -0.16 -0.55 8.37 8.15 2h5mA4 LEU 57 HA -0.13 0.03 0.39 -0.75 4.35 3.88 2h5mA4 LEU 57 HB2 -0.10 0.09 0.11 -0.04 1.64 1.70 2h5mA4 LEU 57 HB3 -0.34 0.06 0.06 -0.04 1.64 1.38 2h5mA4 LEU 57 HG -0.56 0.00 -0.09 -0.04 1.64 0.95 2h5mA4 LEU 57 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 2h5mA4 LEU 57 HD23 -0.13 0.00 -0.10 -0.04 0.89 0.62 2h5mA4 LYS 58 H -0.18 0.61 -0.24 -0.55 8.42 8.06 2h5mA4 LYS 58 HA -0.29 0.01 0.36 -0.75 4.32 3.65 2h5mA4 LYS 58 HB2 -0.02 0.25 0.14 -0.04 1.87 2.20 2h5mA4 LYS 58 HB3 -0.08 0.06 0.03 -0.04 1.79 1.76 2h5mA4 LYS 58 HG2 0.13 -0.03 0.03 -0.04 1.46 1.54 2h5mA4 LYS 58 HG3 0.08 -0.02 -0.02 -0.04 1.46 1.46 2h5mA4 LYS 58 HD2 -0.03 -0.05 -0.12 -0.04 1.69 1.46 2h5mA4 LYS 58 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 2h5mA4 LYS 58 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 2h5mA4 LYS 58 HE3 -0.06 0.04 -0.12 -0.04 2.99 2.81 2h5mA4 ALA 59 H -0.22 0.40 -0.37 -0.55 8.40 7.66 2h5mA4 ALA 59 HA -0.24 0.03 0.39 -0.75 4.34 3.76 2h5mA4 ALA 59 HB3 -0.72 0.05 0.09 -0.04 1.41 0.79 2h5mA4 VAL 60 H -0.20 0.38 -0.24 -0.55 8.24 7.63 2h5mA4 VAL 60 HA -0.05 0.04 0.37 -0.75 4.13 3.73 2h5mA4 VAL 60 HB -0.13 0.11 0.11 -0.04 2.12 2.17 2h5mA4 VAL 60 HG13 -0.24 -0.01 -0.15 -0.04 0.97 0.53 2h5mA4 VAL 60 HG23 0.09 0.06 -0.02 -0.04 0.95 1.04 2h5mA4 VAL 61 H -0.19 0.61 -0.09 -0.55 8.24 8.02 2h5mA4 VAL 61 HA -0.07 0.04 0.35 -0.75 4.13 3.70 2h5mA4 VAL 61 HB -0.17 0.05 0.13 -0.04 2.12 2.09 2h5mA4 VAL 61 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.90 2h5mA4 VAL 61 HG23 -0.33 0.04 0.01 -0.04 0.95 0.62 2h5mA4 GLU 62 H -0.07 0.63 -0.23 -0.55 8.60 8.38 2h5mA4 GLU 62 HA 0.01 0.02 0.39 -0.75 4.29 3.95 2h5mA4 GLU 62 HB2 -0.05 0.21 0.16 -0.04 2.09 2.37 2h5mA4 GLU 62 HB3 -0.02 0.04 0.12 -0.04 1.99 2.08 2h5mA4 GLU 62 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 2h5mA4 GLU 62 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2h5mA4 HIS 63 H 0.07 0.57 -0.08 -0.55 8.41 8.42 2h5mA4 HIS 63 HA 0.01 0.02 0.39 -0.75 4.63 4.29 2h5mA4 HIS 63 HB2 0.03 0.10 0.13 -0.04 3.26 3.49 2h5mA4 HIS 63 HB3 -0.01 0.04 0.01 -0.04 3.20 3.20 2h5mA4 HIS 63 HD2 0.13 -0.02 -0.07 -0.04 6.97 6.96 2h5mA4 HIS 63 HE1 0.07 0.00 -0.01 -0.04 7.75 7.76 2h5mA4 ALA 64 H 0.00 0.51 -0.33 -0.55 8.40 8.04 2h5mA4 ALA 64 HA -0.07 -0.01 0.38 -0.75 4.34 3.89 2h5mA4 ALA 64 HB3 -0.05 0.07 0.05 -0.04 1.41 1.45 2h5mA4 ARG 65 H -0.00 0.59 -0.08 -0.55 8.46 8.41 2h5mA4 ARG 65 HA -0.00 0.03 0.42 -0.75 4.34 4.04 2h5mA4 ARG 65 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 2h5mA4 ARG 65 HB3 0.01 0.09 0.13 -0.04 1.80 1.99 2h5mA4 ARG 65 HG2 0.01 -0.00 -0.09 -0.04 1.67 1.54 2h5mA4 ARG 65 HG3 0.01 -0.01 0.08 -0.04 1.67 1.70 2h5mA4 ARG 65 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 2h5mA4 ARG 65 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 2h5mA4 GLU 66 H -0.00 0.34 -0.33 -0.55 8.60 8.06 2h5mA4 GLU 66 HA 0.00 0.01 0.37 -0.75 4.29 3.92 2h5mA4 GLU 66 HB2 -0.05 0.19 0.14 -0.04 2.09 2.33 2h5mA4 GLU 66 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 2h5mA4 GLU 66 HG2 0.04 -0.06 0.04 -0.04 2.34 2.32 2h5mA4 GLU 66 HG3 0.06 0.37 0.12 -0.04 2.34 2.84 2h5mA4 ASN 67 H -0.07 0.36 -0.29 -0.55 8.53 7.98 2h5mA4 ASN 67 HA -0.03 0.15 0.77 -0.75 4.76 4.90 2h5mA4 ASN 67 HB2 -0.08 0.04 0.03 -0.04 2.88 2.84 2h5mA4 ASN 67 HB3 -0.03 -0.04 0.10 -0.04 2.79 2.78 2h5mA4 ASN 67 HD21 -0.40 0.37 0.05 -0.04 7.03 7.01 2h5mA4 ASN 67 HD22 -0.37 -0.09 -0.05 -0.04 7.74 7.19 2h5mA4 ASN 68 H -0.02 0.23 -0.44 -0.55 8.53 7.76 2h5mA4 ASN 68 HA -0.00 0.01 0.33 -0.75 4.76 4.34 2h5mA4 ASN 68 HB2 -0.00 -0.00 -0.10 -0.04 2.88 2.74 2h5mA4 ASN 68 HB3 0.00 0.10 0.16 -0.04 2.79 3.01 2h5mA4 ASN 68 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 2h5mA4 ASN 68 HD22 0.00 -0.05 0.01 -0.04 7.74 7.65 2h5mA4 LEU 69 H -0.01 0.64 0.03 -0.55 8.37 8.48 2h5mA4 LEU 69 HA 0.02 0.24 0.82 -0.75 4.35 4.68 2h5mA4 LEU 69 HB2 -0.03 -0.12 -0.01 -0.04 1.64 1.43 2h5mA4 LEU 69 HB3 -0.00 -0.07 -0.18 -0.04 1.64 1.34 2h5mA4 LEU 69 HG -0.02 0.02 -0.17 -0.04 1.64 1.43 2h5mA4 LEU 69 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.75 2h5mA4 LEU 69 HD23 0.09 0.06 -0.11 -0.04 0.89 0.89 2h5mA4 LYS 70 H 0.01 0.80 0.35 -0.55 8.42 9.03 2h5mA4 LYS 70 HA 0.00 0.19 0.74 -0.75 4.32 4.50 2h5mA4 LYS 70 HB2 0.01 0.01 0.28 -0.04 1.87 2.12 2h5mA4 LYS 70 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.71 2h5mA4 LYS 70 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 2h5mA4 LYS 70 HG3 0.00 0.09 0.03 -0.04 1.46 1.54 2h5mA4 LYS 70 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2h5mA4 LYS 70 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.63 2h5mA4 LYS 70 HE2 0.01 0.04 0.02 -0.04 2.99 3.01 2h5mA4 LYS 70 HE3 0.01 0.05 0.00 -0.04 2.99 3.02 2h5mA4 ILE 71 H 0.02 0.59 0.31 -0.55 8.25 8.63 2h5mA4 ILE 71 HA 0.01 0.22 0.98 -0.75 4.18 4.64 2h5mA4 ILE 71 HB 0.09 0.04 -0.09 -0.04 1.89 1.88 2h5mA4 ILE 71 HG12 -0.05 -0.01 -0.20 -0.04 1.49 1.19 2h5mA4 ILE 71 HG13 -0.01 0.16 -0.19 -0.04 1.21 1.14 2h5mA4 ILE 71 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.69 2h5mA4 ILE 71 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.63 2h5mA4 ILE 72 H 0.04 0.65 0.38 -0.55 8.25 8.78 2h5mA4 ILE 72 HA 0.22 0.10 0.82 -0.75 4.18 4.57 2h5mA4 ILE 72 HB 0.06 0.00 -0.05 -0.04 1.89 1.86 2h5mA4 ILE 72 HG12 0.02 0.04 -0.23 -0.04 1.49 1.28 2h5mA4 ILE 72 HG13 0.02 -0.09 -0.05 -0.04 1.21 1.05 2h5mA4 ILE 72 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 2h5mA4 ILE 72 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.69 2h5mA4 ALA 73 H 0.21 0.26 0.15 -0.55 8.40 8.48 2h5mA4 ALA 73 HA 0.05 0.15 1.12 -0.75 4.34 4.90 2h5mA4 ALA 73 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 2h5mA4 SER 74 H 0.04 0.65 0.30 -0.55 8.46 8.91 2h5mA4 SER 74 HA 0.05 0.17 0.77 -0.75 4.49 4.73 2h5mA4 SER 74 HB2 0.04 0.10 0.15 -0.04 3.95 4.20 2h5mA4 SER 74 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 2h5mA4 CYS 75 H 0.06 0.11 0.08 -0.55 8.50 8.20 2h5mA4 CYS 75 HA 0.07 0.12 0.55 -0.75 4.58 4.57 2h5mA4 CYS 75 HB2 0.14 -0.31 0.00 -0.04 2.97 2.76 2h5mA4 CYS 75 HB3 0.11 0.09 0.18 -0.04 2.97 3.31 2h5mA4 SER 76 H 0.07 0.22 0.23 -0.55 8.46 8.43 2h5mA4 SER 76 HA 0.05 0.17 0.33 -0.75 4.49 4.28 2h5mA4 SER 76 HB2 0.06 -0.00 0.05 -0.04 3.95 4.02 2h5mA4 SER 76 HB3 0.03 0.08 0.10 -0.04 3.93 4.10 2h5mA4 PHE 77 H 0.21 0.06 -0.17 -0.55 8.34 7.88 2h5mA4 PHE 77 HA 0.05 0.16 0.40 -0.75 4.62 4.48 2h5mA4 PHE 77 HB2 0.02 0.07 0.11 -0.04 3.15 3.31 2h5mA4 PHE 77 HB3 0.03 -0.08 0.12 -0.04 3.06 3.09 2h5mA4 PHE 77 HD2 0.04 -0.00 -0.06 -0.04 7.28 7.22 2h5mA4 PHE 77 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.32 2h5mA4 PHE 77 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.25 2h5mA4 ALA 78 H 0.20 0.07 -0.15 -0.55 8.40 7.97 2h5mA4 ALA 78 HA -0.13 0.05 0.33 -0.75 4.34 3.84 2h5mA4 ALA 78 HB3 0.06 0.03 -0.01 -0.04 1.41 1.44 2h5mA4 LYS 79 H -0.01 0.54 -0.33 -0.55 8.42 8.08 2h5mA4 LYS 79 HA -0.24 0.02 0.34 -0.75 4.32 3.68 2h5mA4 LYS 79 HB2 0.02 0.11 -0.13 -0.04 1.87 1.83 2h5mA4 LYS 79 HB3 0.02 0.05 -0.01 -0.04 1.79 1.80 2h5mA4 LYS 79 HG2 0.04 -0.00 -0.14 -0.04 1.46 1.32 2h5mA4 LYS 79 HG3 0.05 -0.06 0.03 -0.04 1.46 1.44 2h5mA4 LYS 79 HD2 0.10 0.21 -0.02 -0.04 1.69 1.95 2h5mA4 LYS 79 HD3 0.07 -0.03 -0.09 -0.04 1.68 1.58 2h5mA4 LYS 79 HE2 0.23 -0.04 -0.01 -0.04 2.99 3.13 2h5mA4 LYS 79 HE3 0.10 -0.00 -0.02 -0.04 2.99 3.03 2h5mA4 HIS 80 H 0.00 0.42 -0.33 -0.55 8.41 7.95 2h5mA4 HIS 80 HA -0.09 0.06 0.40 -0.75 4.63 4.24 2h5mA4 HIS 80 HB2 -0.05 0.05 0.14 -0.04 3.26 3.36 2h5mA4 HIS 80 HB3 -0.18 0.09 0.20 -0.04 3.20 3.27 2h5mA4 HIS 80 HD2 -0.13 -0.03 -0.10 -0.04 6.97 6.66 2h5mA4 HIS 80 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 2h5mA4 MET 81 H -0.25 0.45 -0.25 -0.55 8.47 7.88 2h5mA4 MET 81 HA -0.29 0.04 0.47 -0.75 4.52 3.98 2h5mA4 MET 81 HB2 -0.28 0.10 0.15 -0.04 2.15 2.08 2h5mA4 MET 81 HB3 -0.10 -0.06 -0.04 -0.04 2.03 1.79 2h5mA4 MET 81 HG2 -0.32 -0.01 -0.01 -0.04 2.63 2.25 2h5mA4 MET 81 HG3 -0.95 0.13 -0.04 -0.04 2.56 1.66 2h5mA4 MET 81 HE3 0.05 -0.02 -0.16 -0.04 2.10 1.93 2h5mA4 LEU 82 H -0.24 0.59 -0.12 -0.55 8.37 8.05 2h5mA4 LEU 82 HA 0.01 -0.04 0.33 -0.75 4.35 3.89 2h5mA4 LEU 82 HB2 -0.81 0.11 0.06 -0.04 1.64 0.96 2h5mA4 LEU 82 HB3 -0.53 0.04 -0.10 -0.04 1.64 1.01 2h5mA4 LEU 82 HG -0.19 0.11 0.01 -0.04 1.64 1.52 2h5mA4 LEU 82 HD13 -0.18 -0.02 -0.20 -0.04 0.93 0.49 2h5mA4 LEU 82 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.69 2h5mA4 GLU 83 H -0.29 0.36 -0.39 -0.55 8.60 7.73 2h5mA4 GLU 83 HA -0.02 0.11 0.45 -0.75 4.29 4.07 2h5mA4 GLU 83 HB2 -0.12 0.05 0.10 -0.04 2.09 2.08 2h5mA4 GLU 83 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 2h5mA4 GLU 83 HG2 0.21 0.00 -0.01 -0.04 2.34 2.51 2h5mA4 GLU 83 HG3 -0.16 0.00 -0.03 -0.04 2.34 2.11 2h5mA4 LYS 84 H -0.24 0.17 -0.50 -0.55 8.42 7.29 2h5mA4 LYS 84 HA -0.17 0.08 0.58 -0.75 4.32 4.06 2h5mA4 LYS 84 HB2 -0.49 0.10 0.11 -0.04 1.87 1.55 2h5mA4 LYS 84 HB3 -0.25 -0.01 0.21 -0.04 1.79 1.70 2h5mA4 LYS 84 HG2 -0.14 -0.00 0.03 -0.04 1.46 1.31 2h5mA4 LYS 84 HG3 -0.18 -0.04 -0.00 -0.04 1.46 1.20 2h5mA4 LYS 84 HD2 -0.11 -0.06 -0.05 -0.04 1.69 1.43 2h5mA4 LYS 84 HD3 -0.15 0.04 -0.38 -0.04 1.68 1.15 2h5mA4 LYS 84 HE2 -0.09 0.01 -0.07 -0.04 2.99 2.80 2h5mA4 LYS 84 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.85 2h5mA4 GLU 85 H -0.16 0.61 0.04 -0.55 8.60 8.54 2h5mA4 GLU 85 HA -0.21 0.07 0.67 -0.75 4.29 4.07 2h5mA4 GLU 85 HB2 -0.34 0.08 0.13 -0.04 2.09 1.91 2h5mA4 GLU 85 HB3 -0.81 -0.11 0.14 -0.04 1.99 1.18 2h5mA4 GLU 85 HG2 -0.88 0.02 0.01 -0.04 2.34 1.45 2h5mA4 GLU 85 HG3 -0.60 -0.19 -0.00 -0.04 2.34 1.51 2h5mA4 ASP 86 H -0.14 0.23 0.21 -0.55 8.40 8.16 2h5mA4 ASP 86 HA -0.04 0.19 0.32 -0.75 4.63 4.34 2h5mA4 ASP 86 HB2 -0.04 0.06 0.06 -0.04 2.71 2.75 2h5mA4 ASP 86 HB3 -0.06 0.08 0.14 -0.04 2.70 2.82 2h5mA4 SER 87 H -0.21 0.04 -0.24 -0.55 8.46 7.51 2h5mA4 SER 87 HA -0.04 0.13 0.37 -0.75 4.49 4.20 2h5mA4 SER 87 HB2 -0.23 0.02 -0.07 -0.04 3.95 3.63 2h5mA4 SER 87 HB3 -0.05 0.05 0.06 -0.04 3.93 3.95 2h5mA4 TYR 88 H -0.23 0.21 -0.33 -0.55 8.29 7.39 2h5mA4 TYR 88 HA -0.01 0.10 0.65 -0.75 4.56 4.55 2h5mA4 TYR 88 HB2 -0.07 0.24 0.11 -0.04 3.06 3.29 2h5mA4 TYR 88 HB3 -0.05 -0.05 0.04 -0.04 2.98 2.88 2h5mA4 TYR 88 HD2 -0.07 0.08 -0.25 -0.04 7.15 6.87 2h5mA4 TYR 88 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 2h5mA4 GLN 89 H 0.04 0.35 -0.07 -0.55 8.47 8.24 2h5mA4 GLN 89 HA 0.23 0.04 0.35 -0.75 4.36 4.24 2h5mA4 GLN 89 HB2 0.02 0.12 0.01 -0.04 2.15 2.26 2h5mA4 GLN 89 HB3 0.04 -0.01 -0.00 -0.04 2.02 2.01 2h5mA4 GLN 89 HG2 0.14 0.03 0.06 -0.04 2.40 2.59 2h5mA4 GLN 89 HG3 0.18 0.01 0.02 -0.04 2.39 2.56 2h5mA4 GLN 89 HE21 0.01 0.12 -0.02 -0.04 6.97 7.03 2h5mA4 GLN 89 HE22 0.01 -0.08 0.00 -0.04 7.69 7.58 2h5mA4 ASP 90 H 0.07 0.15 -0.70 -0.55 8.40 7.37 2h5mA4 ASP 90 HA 0.04 0.07 0.37 -0.75 4.63 4.35 2h5mA4 ASP 90 HB2 0.03 0.02 0.07 -0.04 2.71 2.78 2h5mA4 ASP 90 HB3 0.05 0.04 0.06 -0.04 2.70 2.81 2h5mA4 VAL 91 H 0.09 0.20 -0.13 -0.55 8.24 7.85 2h5mA4 VAL 91 HA 0.03 0.15 0.58 -0.75 4.13 4.14 2h5mA4 VAL 91 HB 0.03 -0.02 0.13 -0.04 2.12 2.22 2h5mA4 VAL 91 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.94 2h5mA4 VAL 91 HG23 0.06 0.01 0.08 -0.04 0.95 1.06 2h5mA4 TYR 92 H 0.17 0.23 -0.45 -0.55 8.29 7.68 2h5mA4 TYR 92 HA 0.00 0.20 0.79 -0.75 4.56 4.80 2h5mA4 TYR 92 HB2 0.02 -0.10 -0.02 -0.04 3.06 2.92 2h5mA4 TYR 92 HB3 0.02 0.07 0.10 -0.04 2.98 3.14 2h5mA4 TYR 92 HD2 0.01 0.10 -0.08 -0.04 7.15 7.14 2h5mA4 TYR 92 HE2 0.01 -0.07 -0.02 -0.04 6.85 6.73 2h5mA4 LEU 93 H -0.11 0.29 0.22 -0.55 8.37 8.22 2h5mA4 LEU 93 HA -0.17 0.19 0.50 -0.75 4.35 4.12 2h5mA4 LEU 93 HB2 -0.08 -0.04 -0.03 -0.04 1.64 1.45 2h5mA4 LEU 93 HB3 -0.06 0.06 0.02 -0.04 1.64 1.62 2h5mA4 LEU 93 HG -0.12 0.10 -0.37 -0.04 1.64 1.21 2h5mA4 LEU 93 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2h5mA4 LEU 93 HD23 -0.04 0.02 0.01 -0.04 0.89 0.83 2h5mA4 GLY 94 H -0.48 0.15 -0.03 -0.55 8.43 7.52 2h5mA4 GLY 94 HA2 -0.31 -0.07 0.33 -0.51 4.01 3.46 2h5mA4 GLY 94 HA3 -0.54 0.08 0.40 -0.51 4.01 3.44 2h5mA4 LEU 95 H -0.11 0.28 0.20 -0.55 8.37 8.19 2h5mA4 LEU 95 HA -0.01 0.11 0.93 -0.75 4.35 4.62 2h5mA4 LEU 95 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 2h5mA4 LEU 95 HB3 0.04 0.03 -0.07 -0.04 1.64 1.60 2h5mA4 LEU 95 HG 0.04 -0.01 0.09 -0.04 1.64 1.73 2h5mA4 LEU 95 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.85 2h5mA4 LEU 95 HD23 0.04 -0.02 0.09 -0.04 0.89 0.96 2h5mA4 GLU 96 H 0.02 0.15 0.06 -0.55 8.60 8.28 2h5mA4 GLU 96 HA 0.01 0.16 0.43 -0.75 4.29 4.14 2h5mA4 GLU 96 HB2 0.05 -0.03 0.02 -0.04 2.09 2.09 2h5mA4 GLU 96 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 2h5mA4 GLU 96 HG2 -0.01 0.06 -0.03 -0.04 2.34 2.32 2h5mA4 GLU 96 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 2h5mA4 HIS 97 H 0.12 0.07 -0.23 -0.55 8.41 7.83 2h5mA4 HIS 97 HA 0.06 0.18 0.73 -0.75 4.63 4.85 2h5mA4 HIS 97 HB2 0.04 0.07 -0.17 -0.04 3.26 3.17 2h5mA4 HIS 97 HB3 0.07 -0.05 -0.07 -0.04 3.20 3.10 2h5mA4 HIS 97 HD2 0.04 0.02 0.03 -0.04 6.97 7.01 2h5mA4 HIS 97 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.62 2h5mA4 HIS 98 H -0.34 0.16 0.05 -0.55 8.41 7.74 2h5mA4 HIS 98 HA -0.08 0.04 0.44 -0.75 4.63 4.29 2h5mA4 HIS 98 HB2 -0.15 0.02 0.11 -0.04 3.26 3.21 2h5mA4 HIS 98 HB3 -0.29 -0.02 0.16 -0.04 3.20 3.01 2h5mA4 HIS 98 HD2 -0.01 0.00 0.00 -0.04 6.97 6.92 2h5mA4 HIS 98 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.65 2h5mA4 HIS 99 H -0.04 0.16 0.27 -0.55 8.41 8.26 2h5mA4 HIS 99 HA -0.01 0.11 0.68 -0.75 4.63 4.66 2h5mA4 HIS 99 HB2 0.03 0.08 0.05 -0.04 3.26 3.38 2h5mA4 HIS 99 HB3 -0.04 -0.04 0.01 -0.04 3.20 3.08 2h5mA4 HIS 99 HD2 -0.06 0.03 -0.41 -0.04 6.97 6.48 2h5mA4 HIS 99 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.72 2h5mA4 HIS 100 H -0.32 0.16 0.11 -0.55 8.41 7.82 2h5mA4 HIS 100 HA -0.15 0.08 0.77 -0.75 4.63 4.58 2h5mA4 HIS 100 HB2 -0.16 -0.00 0.05 -0.04 3.26 3.11 2h5mA4 HIS 100 HB3 -0.24 -0.02 0.14 -0.04 3.20 3.03 2h5mA4 HIS 100 HD2 -0.24 -0.02 -0.10 -0.04 6.97 6.56 2h5mA4 HIS 100 HE1 -0.09 -0.05 0.00 -0.04 7.75 7.57 2h5mA4 HIS 101 H -0.22 0.12 0.14 -0.55 8.41 7.91 2h5mA4 HIS 101 HA -0.04 0.02 0.34 -0.75 4.63 4.20 2h5mA4 HIS 101 HB2 -0.04 -0.05 0.08 -0.04 3.26 3.21 2h5mA4 HIS 101 HB3 -0.11 0.03 0.12 -0.04 3.20 3.20 2h5mA4 HIS 101 HD2 -0.03 -0.12 -0.21 -0.04 6.97 6.57 2h5mA4 HIS 101 HE1 -0.09 -0.01 -0.01 -0.04 7.75 7.60 2h5mA4 HIS 102 H 0.19 0.06 0.07 -0.55 8.41 8.19 2h5mA4 HIS 102 HA -0.02 0.20 0.38 -0.75 4.63 4.44 2h5mA4 HIS 102 HB2 0.06 -0.02 0.10 -0.04 3.26 3.36 2h5mA4 HIS 102 HB3 0.04 0.02 0.07 -0.04 3.20 3.29 2h5mA4 HIS 102 HD2 0.08 -0.03 0.03 -0.04 6.97 7.00 2h5mA4 HIS 102 HE1 0.07 -0.00 -0.01 -0.04 7.75 7.76