============================================================================= 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 4.395 7.312 2.068 -99.200 -91.000 TYR 14 0.840 11.373 6.155 -3.375 -99.200 -91.000 TYR 28 0.840 -0.132 7.703 -1.333 -99.200 -91.000 PHE 30 1.000 -3.868 12.180 -1.698 -99.200 -91.000 HIS 40 0.900 2.944 -0.013 -8.704 -99.200 -91.000 HIS 63 0.900 -0.103 11.245 4.966 -99.200 -91.000 PHE 77 1.000 1.288 -9.038 -0.584 -99.200 -91.000 HIS 80 0.900 -5.588 -11.790 2.455 -99.200 -91.000 TYR 88 0.840 -2.607 -1.857 8.613 -99.200 -91.000 TYR 92 0.840 -10.302 -3.057 2.741 -99.200 -91.000 HIS 97 0.900 -24.388 -4.661 -3.997 -99.200 -91.000 HIS 98 0.900 -20.494 -10.173 -4.838 -99.200 -91.000 HIS 99 0.900 -20.188 -3.427 -9.713 -99.200 -91.000 HIS 100 0.900 -20.162 -10.778 -12.617 -99.200 -91.000 HIS 101 0.900 -15.324 -11.221 -12.973 -99.200 -91.000 HIS 102 0.900 -16.201 -3.266 -15.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h5mA20 MET 1 HA 0.01 -0.03 0.19 -0.75 4.52 3.94 2h5mA20 MET 1 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.11 2h5mA20 MET 1 HB3 0.01 -0.04 -0.04 -0.04 2.03 1.93 2h5mA20 MET 1 HG2 0.01 0.00 0.03 -0.04 2.63 2.63 2h5mA20 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 2h5mA20 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2h5mA20 SER 2 H 0.01 0.12 0.03 -0.55 8.46 8.07 2h5mA20 SER 2 HA 0.01 0.17 0.62 -0.75 4.49 4.53 2h5mA20 SER 2 HB2 0.01 -0.01 0.20 -0.04 3.95 4.11 2h5mA20 SER 2 HB3 0.01 -0.00 0.14 -0.04 3.93 4.04 2h5mA20 ASN 3 H 0.02 0.56 -0.32 -0.55 8.53 8.24 2h5mA20 ASN 3 HA 0.01 0.14 0.86 -0.75 4.76 5.02 2h5mA20 ASN 3 HB2 0.01 -0.03 -0.15 -0.04 2.88 2.67 2h5mA20 ASN 3 HB3 0.02 0.06 -0.05 -0.04 2.79 2.77 2h5mA20 ASN 3 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 2h5mA20 ASN 3 HD22 0.00 -0.02 -0.10 -0.04 7.74 7.58 2h5mA20 LEU 4 H 0.01 0.09 -0.02 -0.55 8.37 7.89 2h5mA20 LEU 4 HA 0.02 0.16 0.82 -0.75 4.35 4.60 2h5mA20 LEU 4 HB2 0.01 -0.06 0.10 -0.04 1.64 1.66 2h5mA20 LEU 4 HB3 0.02 0.07 -0.05 -0.04 1.64 1.63 2h5mA20 LEU 4 HG 0.00 0.03 0.10 -0.04 1.64 1.74 2h5mA20 LEU 4 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 2h5mA20 LEU 4 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 2h5mA20 GLU 5 H -0.00 0.04 0.08 -0.55 8.60 8.17 2h5mA20 GLU 5 HA -0.01 -0.04 0.39 -0.75 4.29 3.87 2h5mA20 GLU 5 HB2 -0.03 0.29 0.13 -0.04 2.09 2.44 2h5mA20 GLU 5 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.94 2h5mA20 GLU 5 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 2h5mA20 GLU 5 HG3 -0.00 -0.23 -0.31 -0.04 2.34 1.75 2h5mA20 ILE 6 H -0.02 0.09 0.07 -0.55 8.25 7.85 2h5mA20 ILE 6 HA -0.04 0.17 0.52 -0.75 4.18 4.08 2h5mA20 ILE 6 HB 0.00 0.00 0.15 -0.04 1.89 2.01 2h5mA20 ILE 6 HG12 -0.01 -0.00 -0.15 -0.04 1.49 1.29 2h5mA20 ILE 6 HG13 -0.01 -0.10 0.00 -0.04 1.21 1.06 2h5mA20 ILE 6 HG23 0.08 0.01 -0.20 -0.04 0.93 0.77 2h5mA20 ILE 6 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.71 2h5mA20 LYS 7 H -0.30 0.80 0.45 -0.55 8.42 8.80 2h5mA20 LYS 7 HA -0.15 0.06 0.75 -0.75 4.32 4.22 2h5mA20 LYS 7 HB2 -1.50 -0.04 0.07 -0.04 1.87 0.36 2h5mA20 LYS 7 HB3 -0.31 -0.03 0.04 -0.04 1.79 1.45 2h5mA20 LYS 7 HG2 -0.28 0.26 0.14 -0.04 1.46 1.54 2h5mA20 LYS 7 HG3 -0.25 0.01 -0.00 -0.04 1.46 1.18 2h5mA20 LYS 7 HD2 -0.09 -0.06 -0.02 -0.04 1.69 1.47 2h5mA20 LYS 7 HD3 -0.09 -0.11 -0.22 -0.04 1.68 1.22 2h5mA20 LYS 7 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2h5mA20 LYS 7 HE3 -0.02 -0.10 -0.02 -0.04 2.99 2.81 2h5mA20 GLN 8 H -0.08 0.17 0.22 -0.55 8.47 8.23 2h5mA20 GLN 8 HA -0.23 0.34 1.15 -0.75 4.36 4.87 2h5mA20 GLN 8 HB2 -0.41 -0.04 0.00 -0.04 2.15 1.66 2h5mA20 GLN 8 HB3 -0.20 0.01 -0.03 -0.04 2.02 1.76 2h5mA20 GLN 8 HG2 -0.01 0.00 0.16 -0.04 2.40 2.51 2h5mA20 GLN 8 HG3 -0.06 -0.02 0.05 -0.04 2.39 2.33 2h5mA20 GLN 8 HE21 0.03 0.00 0.04 -0.04 6.97 7.00 2h5mA20 GLN 8 HE22 0.05 0.01 0.00 -0.04 7.69 7.72 2h5mA20 GLY 9 H -0.10 0.66 0.33 -0.55 8.43 8.77 2h5mA20 GLY 9 HA2 -0.03 0.02 0.46 -0.51 4.01 3.95 2h5mA20 GLY 9 HA3 0.07 0.10 0.35 -0.51 4.01 4.03 2h5mA20 GLU 10 H -0.04 0.17 0.15 -0.55 8.60 8.33 2h5mA20 GLU 10 HA -0.06 0.04 0.33 -0.75 4.29 3.85 2h5mA20 GLU 10 HB2 -0.06 0.03 0.17 -0.04 2.09 2.19 2h5mA20 GLU 10 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.95 2h5mA20 GLU 10 HG2 -0.05 -0.09 -0.57 -0.04 2.34 1.60 2h5mA20 GLU 10 HG3 -0.07 0.12 -0.08 -0.04 2.34 2.28 2h5mA20 ASN 11 H -0.14 -0.01 -0.28 -0.55 8.53 7.55 2h5mA20 ASN 11 HA -0.44 -0.03 0.27 -0.75 4.76 3.81 2h5mA20 ASN 11 HB2 -0.23 0.17 0.13 -0.04 2.88 2.91 2h5mA20 ASN 11 HB3 -0.60 0.35 0.42 -0.04 2.79 2.92 2h5mA20 ASN 11 HD21 -0.08 0.02 -0.30 -0.04 7.03 6.62 2h5mA20 ASN 11 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 2h5mA20 LYS 12 H -0.22 0.08 -0.10 -0.55 8.42 7.63 2h5mA20 LYS 12 HA 0.02 0.16 0.92 -0.75 4.32 4.66 2h5mA20 LYS 12 HB2 -0.05 -0.01 -0.05 -0.04 1.87 1.72 2h5mA20 LYS 12 HB3 -0.04 0.18 -0.09 -0.04 1.79 1.80 2h5mA20 LYS 12 HG2 0.24 -0.05 -0.50 -0.04 1.46 1.11 2h5mA20 LYS 12 HG3 0.11 -0.02 -0.21 -0.04 1.46 1.30 2h5mA20 LYS 12 HD2 -0.02 -0.05 -0.17 -0.04 1.69 1.41 2h5mA20 LYS 12 HD3 -0.02 -0.00 -0.13 -0.04 1.68 1.48 2h5mA20 LYS 12 HE2 -0.10 0.10 -0.14 -0.04 2.99 2.80 2h5mA20 LYS 12 HE3 -0.55 -0.03 -0.15 -0.04 2.99 2.22 2h5mA20 PHE 13 H 0.29 0.52 0.31 -0.55 8.34 8.91 2h5mA20 PHE 13 HA 0.08 0.33 1.06 -0.75 4.62 5.34 2h5mA20 PHE 13 HB2 0.08 -0.05 0.18 -0.04 3.15 3.32 2h5mA20 PHE 13 HB3 0.03 -0.02 -0.02 -0.04 3.06 3.01 2h5mA20 PHE 13 HD2 0.03 0.03 -0.15 -0.04 7.28 7.16 2h5mA20 PHE 13 HE2 -0.14 0.02 -0.12 -0.04 7.38 7.10 2h5mA20 PHE 13 HZ -0.23 0.03 -0.11 -0.04 7.32 6.97 2h5mA20 TYR 14 H -0.02 0.85 0.34 -0.55 8.29 8.91 2h5mA20 TYR 14 HA 0.10 0.20 1.16 -0.75 4.56 5.26 2h5mA20 TYR 14 HB2 0.05 0.04 -0.00 -0.04 3.06 3.11 2h5mA20 TYR 14 HB3 0.06 -0.07 -0.14 -0.04 2.98 2.78 2h5mA20 TYR 14 HD2 0.02 0.02 -0.29 -0.04 7.15 6.86 2h5mA20 TYR 14 HE2 -0.01 -0.03 -0.32 -0.04 6.85 6.46 2h5mA20 ILE 15 H 0.16 0.75 0.35 -0.55 8.25 8.96 2h5mA20 ILE 15 HA -0.02 0.46 0.94 -0.75 4.18 4.80 2h5mA20 ILE 15 HB 0.06 -0.06 0.14 -0.04 1.89 1.99 2h5mA20 ILE 15 HG12 0.00 0.05 -0.45 -0.04 1.49 1.05 2h5mA20 ILE 15 HG13 0.04 -0.02 -0.28 -0.04 1.21 0.90 2h5mA20 ILE 15 HG23 0.03 -0.04 -0.18 -0.04 0.93 0.70 2h5mA20 ILE 15 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 2h5mA20 GLY 16 H 0.02 0.62 0.17 -0.55 8.43 8.69 2h5mA20 GLY 16 HA2 0.06 0.07 0.49 -0.51 4.01 4.11 2h5mA20 GLY 16 HA3 0.12 0.06 0.51 -0.51 4.01 4.18 2h5mA20 ASP 17 H 0.05 0.20 0.24 -0.55 8.40 8.34 2h5mA20 ASP 17 HA 0.04 0.08 0.49 -0.75 4.63 4.48 2h5mA20 ASP 17 HB2 0.03 -0.01 0.20 -0.04 2.71 2.88 2h5mA20 ASP 17 HB3 0.03 -0.00 0.21 -0.04 2.70 2.90 2h5mA20 ASP 18 H 0.07 0.16 -0.11 -0.55 8.40 7.98 2h5mA20 ASP 18 HA 0.08 0.24 0.77 -0.75 4.63 4.96 2h5mA20 ASP 18 HB2 0.03 0.16 -0.07 -0.04 2.71 2.79 2h5mA20 ASP 18 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 2h5mA20 GLU 19 H 0.05 0.21 0.05 -0.55 8.60 8.37 2h5mA20 GLU 19 HA -0.22 0.13 0.24 -0.75 4.29 3.68 2h5mA20 GLU 19 HB2 -0.06 -0.06 0.08 -0.04 2.09 2.01 2h5mA20 GLU 19 HB3 -0.22 0.06 -0.05 -0.04 1.99 1.74 2h5mA20 GLU 19 HG2 -0.06 0.03 -0.02 -0.04 2.34 2.24 2h5mA20 GLU 19 HG3 0.03 0.05 -0.03 -0.04 2.34 2.34 2h5mA20 ASN 20 H -0.02 0.07 -0.16 -0.55 8.53 7.87 2h5mA20 ASN 20 HA -0.05 0.15 0.46 -0.75 4.76 4.56 2h5mA20 ASN 20 HB2 -0.03 -0.01 0.05 -0.04 2.88 2.85 2h5mA20 ASN 20 HB3 -0.01 -0.00 -0.02 -0.04 2.79 2.71 2h5mA20 ASN 20 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.91 2h5mA20 ASN 20 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2h5mA20 ASN 21 H 0.01 -0.03 -0.59 -0.55 8.53 7.37 2h5mA20 ASN 21 HA 0.01 0.19 0.58 -0.75 4.76 4.78 2h5mA20 ASN 21 HB2 0.03 -0.11 0.08 -0.04 2.88 2.84 2h5mA20 ASN 21 HB3 0.03 0.01 0.22 -0.04 2.79 3.00 2h5mA20 ASN 21 HD21 0.01 -0.14 -0.09 -0.04 7.03 6.77 2h5mA20 ASN 21 HD22 0.01 0.04 -0.08 -0.04 7.74 7.67 2h5mA20 ALA 22 H 0.01 0.21 -0.90 -0.55 8.40 7.17 2h5mA20 ALA 22 HA 0.13 0.02 0.43 -0.75 4.34 4.17 2h5mA20 ALA 22 HB3 0.07 0.02 -0.06 -0.04 1.41 1.40 2h5mA20 LEU 23 H 0.08 0.43 0.50 -0.55 8.37 8.83 2h5mA20 LEU 23 HA 0.03 0.07 0.54 -0.75 4.35 4.24 2h5mA20 LEU 23 HB2 0.05 0.06 0.21 -0.04 1.64 1.92 2h5mA20 LEU 23 HB3 0.03 -0.09 0.16 -0.04 1.64 1.70 2h5mA20 LEU 23 HG 0.04 0.10 0.22 -0.04 1.64 1.96 2h5mA20 LEU 23 HD13 0.02 -0.02 0.05 -0.04 0.93 0.94 2h5mA20 LEU 23 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 2h5mA20 ALA 24 H 0.10 0.37 0.08 -0.55 8.40 8.39 2h5mA20 ALA 24 HA 0.07 0.41 0.88 -0.75 4.34 4.95 2h5mA20 ALA 24 HB3 0.07 -0.04 -0.03 -0.04 1.41 1.38 2h5mA20 GLU 25 H 0.12 0.70 0.36 -0.55 8.60 9.23 2h5mA20 GLU 25 HA 0.21 0.29 0.97 -0.75 4.29 5.00 2h5mA20 GLU 25 HB2 0.16 0.05 -0.06 -0.04 2.09 2.20 2h5mA20 GLU 25 HB3 0.15 0.03 -0.21 -0.04 1.99 1.92 2h5mA20 GLU 25 HG2 0.10 0.04 -0.05 -0.04 2.34 2.39 2h5mA20 GLU 25 HG3 0.22 -0.13 -0.13 -0.04 2.34 2.26 2h5mA20 ILE 26 H 0.20 0.72 0.33 -0.55 8.25 8.95 2h5mA20 ILE 26 HA 0.12 0.23 1.08 -0.75 4.18 4.86 2h5mA20 ILE 26 HB 0.12 -0.06 -0.04 -0.04 1.89 1.87 2h5mA20 ILE 26 HG12 0.13 0.03 -0.20 -0.04 1.49 1.41 2h5mA20 ILE 26 HG13 0.09 0.09 0.13 -0.04 1.21 1.47 2h5mA20 ILE 26 HG23 0.22 0.04 0.02 -0.04 0.93 1.17 2h5mA20 ILE 26 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.74 2h5mA20 THR 27 H -0.09 0.43 0.35 -0.55 8.28 8.43 2h5mA20 THR 27 HA -0.02 0.33 1.21 -0.75 4.39 5.15 2h5mA20 THR 27 HB -0.22 0.11 0.10 -0.04 4.32 4.27 2h5mA20 THR 27 HG23 -0.16 0.02 -0.11 -0.04 1.22 0.94 2h5mA20 TYR 28 H -0.22 0.75 0.40 -0.55 8.29 8.66 2h5mA20 TYR 28 HA -0.07 0.22 0.89 -0.75 4.56 4.85 2h5mA20 TYR 28 HB2 -0.12 -0.02 -0.19 -0.04 3.06 2.69 2h5mA20 TYR 28 HB3 -0.03 -0.04 -0.30 -0.04 2.98 2.57 2h5mA20 TYR 28 HD2 -0.17 -0.03 -0.28 -0.04 7.15 6.63 2h5mA20 TYR 28 HE2 -0.10 -0.01 -0.20 -0.04 6.85 6.50 2h5mA20 ARG 29 H 0.01 0.50 0.32 -0.55 8.46 8.74 2h5mA20 ARG 29 HA -0.08 0.20 0.99 -0.75 4.34 4.71 2h5mA20 ARG 29 HB2 -0.01 -0.00 0.11 -0.04 1.90 1.95 2h5mA20 ARG 29 HB3 0.02 0.05 -0.03 -0.04 1.80 1.79 2h5mA20 ARG 29 HG2 -0.05 0.06 0.03 -0.04 1.67 1.67 2h5mA20 ARG 29 HG3 -0.07 -0.05 -0.29 -0.04 1.67 1.21 2h5mA20 ARG 29 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 2h5mA20 ARG 29 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 2h5mA20 PHE 30 H 0.27 0.19 0.13 -0.55 8.34 8.39 2h5mA20 PHE 30 HA 0.08 0.21 0.74 -0.75 4.62 4.89 2h5mA20 PHE 30 HB2 0.02 0.00 0.25 -0.04 3.15 3.38 2h5mA20 PHE 30 HB3 0.04 -0.07 0.14 -0.04 3.06 3.13 2h5mA20 PHE 30 HD2 0.04 0.10 0.08 -0.04 7.28 7.47 2h5mA20 PHE 30 HE2 0.14 0.03 -0.04 -0.04 7.38 7.46 2h5mA20 PHE 30 HZ 0.31 0.01 -0.07 -0.04 7.32 7.52 2h5mA20 VAL 31 H 0.05 0.42 0.37 -0.55 8.24 8.54 2h5mA20 VAL 31 HA 0.06 0.11 0.56 -0.75 4.13 4.10 2h5mA20 VAL 31 HB 0.03 0.01 0.02 -0.04 2.12 2.14 2h5mA20 VAL 31 HG13 0.02 0.00 -0.02 -0.04 0.97 0.94 2h5mA20 VAL 31 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 2h5mA20 ASP 32 H 0.09 0.33 -0.04 -0.55 8.40 8.23 2h5mA20 ASP 32 HA 0.06 0.20 0.65 -0.75 4.63 4.78 2h5mA20 ASP 32 HB2 0.03 0.05 -0.24 -0.04 2.71 2.51 2h5mA20 ASP 32 HB3 0.04 -0.01 0.03 -0.04 2.70 2.71 2h5mA20 ASN 33 H 0.16 0.20 -0.18 -0.55 8.53 8.17 2h5mA20 ASN 33 HA 0.21 0.04 0.37 -0.75 4.76 4.62 2h5mA20 ASN 33 HB2 0.05 -0.00 -0.07 -0.04 2.88 2.81 2h5mA20 ASN 33 HB3 0.06 0.09 0.15 -0.04 2.79 3.05 2h5mA20 ASN 33 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2h5mA20 ASN 33 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 2h5mA20 ASN 34 H 0.08 0.45 0.43 -0.55 8.53 8.94 2h5mA20 ASN 34 HA 0.10 0.15 0.50 -0.75 4.76 4.75 2h5mA20 ASN 34 HB2 0.04 -0.01 0.22 -0.04 2.88 3.09 2h5mA20 ASN 34 HB3 0.03 0.09 0.34 -0.04 2.79 3.21 2h5mA20 ASN 34 HD21 0.02 0.52 0.05 -0.04 7.03 7.58 2h5mA20 ASN 34 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 2h5mA20 GLU 35 H 0.11 0.14 -1.32 -0.55 8.60 6.99 2h5mA20 GLU 35 HA -0.00 0.24 0.77 -0.75 4.29 4.55 2h5mA20 GLU 35 HB2 0.02 0.13 -0.30 -0.04 2.09 1.90 2h5mA20 GLU 35 HB3 0.03 -0.20 -0.06 -0.04 1.99 1.72 2h5mA20 GLU 35 HG2 0.00 -0.08 -0.25 -0.04 2.34 1.97 2h5mA20 GLU 35 HG3 -0.01 0.07 -0.09 -0.04 2.34 2.28 2h5mA20 ILE 36 H -0.05 0.94 0.29 -0.55 8.25 8.88 2h5mA20 ILE 36 HA -0.11 0.23 1.12 -0.75 4.18 4.67 2h5mA20 ILE 36 HB -0.06 -0.08 -0.16 -0.04 1.89 1.54 2h5mA20 ILE 36 HG12 -0.13 0.15 -0.07 -0.04 1.49 1.39 2h5mA20 ILE 36 HG13 -0.10 -0.13 0.03 -0.04 1.21 0.97 2h5mA20 ILE 36 HG23 -0.71 -0.00 -0.28 -0.04 0.93 -0.10 2h5mA20 ILE 36 HD13 -0.28 -0.00 -0.18 -0.04 0.88 0.37 2h5mA20 ASN 37 H -0.02 0.68 0.40 -0.55 8.53 9.04 2h5mA20 ASN 37 HA 0.02 0.38 1.09 -0.75 4.76 5.50 2h5mA20 ASN 37 HB2 0.01 -0.00 0.06 -0.04 2.88 2.90 2h5mA20 ASN 37 HB3 0.01 -0.06 0.19 -0.04 2.79 2.89 2h5mA20 ASN 37 HD21 0.01 -0.12 -0.35 -0.04 7.03 6.53 2h5mA20 ASN 37 HD22 0.02 -0.01 -0.15 -0.04 7.74 7.56 2h5mA20 ILE 38 H 0.03 0.42 0.18 -0.55 8.25 8.34 2h5mA20 ILE 38 HA 0.06 0.26 0.94 -0.75 4.18 4.69 2h5mA20 ILE 38 HB 0.04 -0.17 0.15 -0.04 1.89 1.87 2h5mA20 ILE 38 HG12 0.04 0.07 -0.12 -0.04 1.49 1.45 2h5mA20 ILE 38 HG13 0.01 0.01 -0.15 -0.04 1.21 1.04 2h5mA20 ILE 38 HG23 0.05 0.02 -0.15 -0.04 0.93 0.80 2h5mA20 ILE 38 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2h5mA20 ASP 39 H -0.03 0.54 0.27 -0.55 8.40 8.63 2h5mA20 ASP 39 HA 0.02 0.08 0.54 -0.75 4.63 4.52 2h5mA20 ASP 39 HB2 -0.16 0.01 0.14 -0.04 2.71 2.66 2h5mA20 ASP 39 HB3 -0.04 0.00 0.01 -0.04 2.70 2.63 2h5mA20 HIS 40 H -0.25 0.19 0.26 -0.55 8.41 8.07 2h5mA20 HIS 40 HA 0.06 0.13 0.82 -0.75 4.63 4.87 2h5mA20 HIS 40 HB2 0.03 -0.02 0.06 -0.04 3.26 3.29 2h5mA20 HIS 40 HB3 0.03 0.10 -0.17 -0.04 3.20 3.11 2h5mA20 HIS 40 HD2 0.04 -0.01 -0.37 -0.04 6.97 6.58 2h5mA20 HIS 40 HE1 -0.01 0.06 -0.05 -0.04 7.75 7.71 2h5mA20 THR 41 H 0.20 0.20 0.12 -0.55 8.28 8.26 2h5mA20 THR 41 HA 0.19 0.31 1.02 -0.75 4.39 5.15 2h5mA20 THR 41 HB 0.26 -0.05 0.15 -0.04 4.32 4.64 2h5mA20 THR 41 HG23 0.18 0.01 -0.04 -0.04 1.22 1.33 2h5mA20 GLY 42 H 0.17 0.69 0.28 -0.55 8.43 9.03 2h5mA20 GLY 42 HA2 0.00 0.15 1.05 -0.51 4.01 4.70 2h5mA20 GLY 42 HA3 0.03 0.07 0.34 -0.51 4.01 3.94 2h5mA20 VAL 43 H -0.03 0.25 0.21 -0.55 8.24 8.12 2h5mA20 VAL 43 HA 0.04 0.28 1.10 -0.75 4.13 4.79 2h5mA20 VAL 43 HB -0.01 0.00 0.08 -0.04 2.12 2.15 2h5mA20 VAL 43 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 2h5mA20 VAL 43 HG23 0.09 -0.03 -0.20 -0.04 0.95 0.77 2h5mA20 SER 44 H 0.02 0.71 0.35 -0.55 8.46 9.00 2h5mA20 SER 44 HA -0.01 0.10 0.88 -0.75 4.49 4.71 2h5mA20 SER 44 HB2 0.01 -0.06 0.24 -0.04 3.95 4.10 2h5mA20 SER 44 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2h5mA20 ASP 45 H -0.02 0.32 0.17 -0.55 8.40 8.32 2h5mA20 ASP 45 HA 0.00 0.11 0.96 -0.75 4.63 4.95 2h5mA20 ASP 45 HB2 0.00 0.10 -0.07 -0.04 2.71 2.70 2h5mA20 ASP 45 HB3 -0.01 0.13 0.19 -0.04 2.70 2.97 2h5mA20 GLU 46 H 0.00 0.21 0.11 -0.55 8.60 8.37 2h5mA20 GLU 46 HA -0.01 0.27 0.90 -0.75 4.29 4.70 2h5mA20 GLU 46 HB2 -0.00 0.07 0.18 -0.04 2.09 2.29 2h5mA20 GLU 46 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.95 2h5mA20 GLU 46 HG2 0.00 0.02 -0.16 -0.04 2.34 2.16 2h5mA20 GLU 46 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 2h5mA20 LEU 47 H 0.00 -0.19 -0.06 -0.55 8.37 7.58 2h5mA20 LEU 47 HA 0.00 0.32 0.92 -0.75 4.35 4.84 2h5mA20 LEU 47 HB2 0.01 -0.18 0.02 -0.04 1.64 1.45 2h5mA20 LEU 47 HB3 0.00 0.11 -0.05 -0.04 1.64 1.66 2h5mA20 LEU 47 HG 0.00 -0.16 -0.14 -0.04 1.64 1.30 2h5mA20 LEU 47 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2h5mA20 LEU 47 HD23 0.00 0.07 -0.07 -0.04 0.89 0.85 2h5mA20 GLY 48 H 0.00 -0.23 0.06 -0.55 8.43 7.72 2h5mA20 GLY 48 HA2 0.00 0.02 0.28 -0.51 4.01 3.81 2h5mA20 GLY 48 HA3 0.00 0.33 0.90 -0.51 4.01 4.73 2h5mA20 GLY 49 H 0.01 -0.24 0.19 -0.55 8.43 7.85 2h5mA20 GLY 49 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 2h5mA20 GLY 49 HA3 0.02 0.25 0.60 -0.51 4.01 4.36 2h5mA20 GLN 50 H 0.02 -0.12 0.16 -0.55 8.47 7.99 2h5mA20 GLN 50 HA 0.02 0.22 0.73 -0.75 4.36 4.58 2h5mA20 GLN 50 HB2 0.02 -0.04 0.27 -0.04 2.15 2.36 2h5mA20 GLN 50 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2h5mA20 GLN 50 HG2 0.01 -0.15 0.04 -0.04 2.40 2.26 2h5mA20 GLN 50 HG3 0.01 0.09 0.17 -0.04 2.39 2.62 2h5mA20 GLN 50 HE21 0.01 -0.04 -0.20 -0.04 6.97 6.70 2h5mA20 GLN 50 HE22 0.01 0.07 -0.04 -0.04 7.69 7.70 2h5mA20 GLY 51 H 0.03 0.43 0.11 -0.55 8.43 8.45 2h5mA20 GLY 51 HA2 0.06 0.09 0.44 -0.51 4.01 4.09 2h5mA20 GLY 51 HA3 0.04 0.14 0.35 -0.51 4.01 4.02 2h5mA20 VAL 52 H 0.05 0.53 -0.64 -0.55 8.24 7.63 2h5mA20 VAL 52 HA 0.03 0.12 0.39 -0.75 4.13 3.92 2h5mA20 VAL 52 HB 0.05 0.03 -0.03 -0.04 2.12 2.13 2h5mA20 VAL 52 HG13 0.04 0.02 -0.02 -0.04 0.97 0.96 2h5mA20 VAL 52 HG23 0.03 0.06 -0.04 -0.04 0.95 0.96 2h5mA20 GLY 53 H 0.08 0.21 -0.07 -0.55 8.43 8.11 2h5mA20 GLY 53 HA2 0.09 0.10 0.30 -0.51 4.01 4.00 2h5mA20 GLY 53 HA3 0.15 0.10 0.20 -0.51 4.01 3.95 2h5mA20 LYS 54 H 0.07 0.10 -0.60 -0.55 8.42 7.44 2h5mA20 LYS 54 HA 0.05 0.08 0.35 -0.75 4.32 4.05 2h5mA20 LYS 54 HB2 0.04 0.21 0.08 -0.04 1.87 2.16 2h5mA20 LYS 54 HB3 0.04 0.05 -0.05 -0.04 1.79 1.78 2h5mA20 LYS 54 HG2 0.03 0.05 -0.01 -0.04 1.46 1.48 2h5mA20 LYS 54 HG3 0.05 -0.09 -0.05 -0.04 1.46 1.33 2h5mA20 LYS 54 HD2 0.04 -0.07 -0.01 -0.04 1.69 1.61 2h5mA20 LYS 54 HD3 0.02 0.05 0.01 -0.04 1.68 1.71 2h5mA20 LYS 54 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2h5mA20 LYS 54 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2h5mA20 LYS 55 H 0.03 0.29 -0.30 -0.55 8.42 7.88 2h5mA20 LYS 55 HA -0.01 0.08 0.42 -0.75 4.32 4.06 2h5mA20 LYS 55 HB2 0.01 0.14 0.11 -0.04 1.87 2.09 2h5mA20 LYS 55 HB3 -0.02 -0.01 0.00 -0.04 1.79 1.72 2h5mA20 LYS 55 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 2h5mA20 LYS 55 HG3 0.02 0.14 0.09 -0.04 1.46 1.67 2h5mA20 LYS 55 HD2 0.01 -0.04 0.00 -0.04 1.69 1.63 2h5mA20 LYS 55 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 2h5mA20 LYS 55 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2h5mA20 LYS 55 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 2h5mA20 LEU 56 H 0.01 0.35 -0.25 -0.55 8.37 7.95 2h5mA20 LEU 56 HA -0.07 0.06 0.33 -0.75 4.35 3.92 2h5mA20 LEU 56 HB2 0.05 0.07 0.08 -0.04 1.64 1.80 2h5mA20 LEU 56 HB3 0.07 0.01 -0.05 -0.04 1.64 1.64 2h5mA20 LEU 56 HG 0.05 0.16 -0.06 -0.04 1.64 1.76 2h5mA20 LEU 56 HD13 0.12 -0.03 -0.34 -0.04 0.93 0.63 2h5mA20 LEU 56 HD23 0.10 0.01 -0.26 -0.04 0.89 0.71 2h5mA20 LEU 57 H -0.01 0.59 -0.14 -0.55 8.37 8.26 2h5mA20 LEU 57 HA -0.13 0.01 0.36 -0.75 4.35 3.84 2h5mA20 LEU 57 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 2h5mA20 LEU 57 HB3 -0.01 0.09 0.03 -0.04 1.64 1.71 2h5mA20 LEU 57 HG -0.36 -0.01 -0.11 -0.04 1.64 1.12 2h5mA20 LEU 57 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 2h5mA20 LEU 57 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 2h5mA20 LYS 58 H -0.07 0.38 -0.48 -0.55 8.42 7.70 2h5mA20 LYS 58 HA -0.12 0.01 0.36 -0.75 4.32 3.82 2h5mA20 LYS 58 HB2 0.01 0.27 0.21 -0.04 1.87 2.31 2h5mA20 LYS 58 HB3 -0.06 0.06 0.07 -0.04 1.79 1.82 2h5mA20 LYS 58 HG2 0.13 -0.03 0.03 -0.04 1.46 1.55 2h5mA20 LYS 58 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.42 2h5mA20 LYS 58 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.49 2h5mA20 LYS 58 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2h5mA20 LYS 58 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2h5mA20 LYS 58 HE3 -0.05 0.03 -0.18 -0.04 2.99 2.75 2h5mA20 ALA 59 H -0.20 0.50 -0.20 -0.55 8.40 7.96 2h5mA20 ALA 59 HA -0.21 0.03 0.39 -0.75 4.34 3.80 2h5mA20 ALA 59 HB3 -0.54 0.03 0.07 -0.04 1.41 0.94 2h5mA20 VAL 60 H -0.34 0.46 -0.24 -0.55 8.24 7.57 2h5mA20 VAL 60 HA -0.30 0.02 0.32 -0.75 4.13 3.42 2h5mA20 VAL 60 HB -0.22 0.07 0.13 -0.04 2.12 2.05 2h5mA20 VAL 60 HG13 -0.27 -0.01 -0.23 -0.04 0.97 0.42 2h5mA20 VAL 60 HG23 -0.12 0.05 -0.07 -0.04 0.95 0.77 2h5mA20 VAL 61 H -0.31 0.75 -0.06 -0.55 8.24 8.07 2h5mA20 VAL 61 HA -0.21 0.02 0.35 -0.75 4.13 3.54 2h5mA20 VAL 61 HB -0.53 0.07 0.12 -0.04 2.12 1.74 2h5mA20 VAL 61 HG13 -0.20 -0.01 -0.11 -0.04 0.97 0.61 2h5mA20 VAL 61 HG23 -0.87 0.02 0.02 -0.04 0.95 0.09 2h5mA20 GLU 62 H -0.17 0.59 -0.19 -0.55 8.60 8.28 2h5mA20 GLU 62 HA -0.05 0.02 0.37 -0.75 4.29 3.87 2h5mA20 GLU 62 HB2 -0.06 0.08 0.13 -0.04 2.09 2.20 2h5mA20 GLU 62 HB3 -0.07 0.03 0.16 -0.04 1.99 2.06 2h5mA20 GLU 62 HG2 -0.01 0.00 -0.16 -0.04 2.34 2.13 2h5mA20 GLU 62 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 2h5mA20 HIS 63 H -0.02 0.67 -0.11 -0.55 8.41 8.41 2h5mA20 HIS 63 HA -0.02 0.01 0.36 -0.75 4.63 4.23 2h5mA20 HIS 63 HB2 -0.03 -0.03 0.09 -0.04 3.26 3.25 2h5mA20 HIS 63 HB3 -0.08 0.09 0.11 -0.04 3.20 3.28 2h5mA20 HIS 63 HD2 0.06 0.00 -0.19 -0.04 6.97 6.79 2h5mA20 HIS 63 HE1 0.12 -0.01 -0.04 -0.04 7.75 7.77 2h5mA20 ALA 64 H -0.05 0.59 -0.26 -0.55 8.40 8.14 2h5mA20 ALA 64 HA -0.10 -0.02 0.35 -0.75 4.34 3.82 2h5mA20 ALA 64 HB3 -0.09 0.03 -0.01 -0.04 1.41 1.30 2h5mA20 ARG 65 H -0.07 0.73 -0.06 -0.55 8.46 8.51 2h5mA20 ARG 65 HA -0.03 0.06 0.38 -0.75 4.34 3.98 2h5mA20 ARG 65 HB2 -0.04 0.15 0.16 -0.04 1.90 2.13 2h5mA20 ARG 65 HB3 -0.03 0.02 0.06 -0.04 1.80 1.81 2h5mA20 ARG 65 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 2h5mA20 ARG 65 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 2h5mA20 ARG 65 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 2h5mA20 ARG 65 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2h5mA20 GLU 66 H -0.07 0.46 -0.30 -0.55 8.60 8.15 2h5mA20 GLU 66 HA -0.03 0.01 0.41 -0.75 4.29 3.93 2h5mA20 GLU 66 HB2 -0.10 0.14 0.13 -0.04 2.09 2.22 2h5mA20 GLU 66 HB3 -0.04 -0.07 0.04 -0.04 1.99 1.87 2h5mA20 GLU 66 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.26 2h5mA20 GLU 66 HG3 -0.02 0.31 0.06 -0.04 2.34 2.65 2h5mA20 ASN 67 H -0.12 0.36 -0.40 -0.55 8.53 7.81 2h5mA20 ASN 67 HA -0.05 0.14 0.82 -0.75 4.76 4.92 2h5mA20 ASN 67 HB2 -0.16 0.08 0.08 -0.04 2.88 2.85 2h5mA20 ASN 67 HB3 -0.02 -0.06 0.12 -0.04 2.79 2.79 2h5mA20 ASN 67 HD21 -0.51 0.38 0.01 -0.04 7.03 6.87 2h5mA20 ASN 67 HD22 -0.21 -0.09 -0.07 -0.04 7.74 7.32 2h5mA20 ASN 68 H -0.04 0.30 -0.42 -0.55 8.53 7.83 2h5mA20 ASN 68 HA -0.02 0.05 0.30 -0.75 4.76 4.34 2h5mA20 ASN 68 HB2 -0.01 -0.02 -0.11 -0.04 2.88 2.70 2h5mA20 ASN 68 HB3 -0.00 0.09 0.06 -0.04 2.79 2.89 2h5mA20 ASN 68 HD21 -0.00 -0.04 0.05 -0.04 7.03 6.99 2h5mA20 ASN 68 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73 2h5mA20 LEU 69 H -0.03 0.66 -0.13 -0.55 8.37 8.32 2h5mA20 LEU 69 HA 0.02 0.16 0.68 -0.75 4.35 4.46 2h5mA20 LEU 69 HB2 -0.04 -0.13 -0.04 -0.04 1.64 1.38 2h5mA20 LEU 69 HB3 -0.00 -0.08 -0.15 -0.04 1.64 1.37 2h5mA20 LEU 69 HG -0.01 0.03 -0.15 -0.04 1.64 1.46 2h5mA20 LEU 69 HD13 0.11 -0.04 -0.10 -0.04 0.93 0.86 2h5mA20 LEU 69 HD23 0.13 0.06 -0.09 -0.04 0.89 0.95 2h5mA20 LYS 70 H -0.00 0.63 0.18 -0.55 8.42 8.67 2h5mA20 LYS 70 HA -0.01 0.28 0.88 -0.75 4.32 4.72 2h5mA20 LYS 70 HB2 -0.01 -0.09 0.23 -0.04 1.87 1.95 2h5mA20 LYS 70 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.77 2h5mA20 LYS 70 HG2 -0.01 0.09 -0.01 -0.04 1.46 1.48 2h5mA20 LYS 70 HG3 -0.00 0.14 0.05 -0.04 1.46 1.60 2h5mA20 LYS 70 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 2h5mA20 LYS 70 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2h5mA20 LYS 70 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 2h5mA20 LYS 70 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 2h5mA20 ILE 71 H 0.00 0.85 0.20 -0.55 8.25 8.76 2h5mA20 ILE 71 HA -0.02 0.27 1.06 -0.75 4.18 4.74 2h5mA20 ILE 71 HB 0.05 -0.01 -0.07 -0.04 1.89 1.82 2h5mA20 ILE 71 HG12 -0.09 0.02 -0.28 -0.04 1.49 1.09 2h5mA20 ILE 71 HG13 -0.05 0.11 -0.35 -0.04 1.21 0.88 2h5mA20 ILE 71 HG23 -0.01 -0.04 -0.21 -0.04 0.93 0.63 2h5mA20 ILE 71 HD13 -0.13 -0.01 -0.18 -0.04 0.88 0.53 2h5mA20 ILE 72 H 0.02 0.75 0.29 -0.55 8.25 8.76 2h5mA20 ILE 72 HA 0.10 0.08 0.98 -0.75 4.18 4.59 2h5mA20 ILE 72 HB 0.03 0.00 -0.01 -0.04 1.89 1.87 2h5mA20 ILE 72 HG12 -0.00 0.03 -0.21 -0.04 1.49 1.27 2h5mA20 ILE 72 HG13 0.01 -0.01 0.01 -0.04 1.21 1.18 2h5mA20 ILE 72 HG23 -0.02 0.00 -0.02 -0.04 0.93 0.85 2h5mA20 ILE 72 HD13 0.00 0.00 -0.12 -0.04 0.88 0.73 2h5mA20 ALA 73 H 0.17 0.20 0.08 -0.55 8.40 8.31 2h5mA20 ALA 73 HA 0.05 0.07 0.94 -0.75 4.34 4.65 2h5mA20 ALA 73 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 2h5mA20 SER 74 H 0.05 0.66 0.33 -0.55 8.46 8.96 2h5mA20 SER 74 HA 0.05 0.14 0.63 -0.75 4.49 4.56 2h5mA20 SER 74 HB2 0.05 0.12 0.16 -0.04 3.95 4.23 2h5mA20 SER 74 HB3 0.04 -0.04 0.12 -0.04 3.93 4.01 2h5mA20 CYS 75 H 0.07 0.08 -0.03 -0.55 8.50 8.07 2h5mA20 CYS 75 HA 0.08 0.15 0.65 -0.75 4.58 4.70 2h5mA20 CYS 75 HB2 0.14 -0.33 0.02 -0.04 2.97 2.76 2h5mA20 CYS 75 HB3 0.11 0.09 0.16 -0.04 2.97 3.30 2h5mA20 SER 76 H 0.08 0.24 0.21 -0.55 8.46 8.44 2h5mA20 SER 76 HA 0.07 0.15 0.32 -0.75 4.49 4.27 2h5mA20 SER 76 HB2 0.08 0.01 0.02 -0.04 3.95 4.02 2h5mA20 SER 76 HB3 0.05 0.08 0.10 -0.04 3.93 4.12 2h5mA20 PHE 77 H 0.21 0.07 -0.19 -0.55 8.34 7.88 2h5mA20 PHE 77 HA 0.03 0.15 0.40 -0.75 4.62 4.44 2h5mA20 PHE 77 HB2 0.01 0.05 0.11 -0.04 3.15 3.28 2h5mA20 PHE 77 HB3 0.03 -0.07 0.10 -0.04 3.06 3.08 2h5mA20 PHE 77 HD2 0.02 -0.00 -0.05 -0.04 7.28 7.21 2h5mA20 PHE 77 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.28 2h5mA20 PHE 77 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.23 2h5mA20 ALA 78 H 0.18 0.06 -0.16 -0.55 8.40 7.93 2h5mA20 ALA 78 HA -0.10 0.07 0.32 -0.75 4.34 3.87 2h5mA20 ALA 78 HB3 0.06 0.02 -0.00 -0.04 1.41 1.44 2h5mA20 LYS 79 H 0.02 0.60 -0.29 -0.55 8.42 8.20 2h5mA20 LYS 79 HA -0.13 -0.01 0.39 -0.75 4.32 3.82 2h5mA20 LYS 79 HB2 0.05 0.16 -0.08 -0.04 1.87 1.96 2h5mA20 LYS 79 HB3 0.04 0.05 -0.00 -0.04 1.79 1.84 2h5mA20 LYS 79 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.37 2h5mA20 LYS 79 HG3 0.20 -0.02 0.07 -0.04 1.46 1.67 2h5mA20 LYS 79 HD2 0.17 -0.03 -0.02 -0.04 1.69 1.77 2h5mA20 LYS 79 HD3 0.10 0.04 -0.08 -0.04 1.68 1.69 2h5mA20 LYS 79 HE2 0.10 -0.00 -0.05 -0.04 2.99 2.99 2h5mA20 LYS 79 HE3 0.08 0.02 -0.11 -0.04 2.99 2.93 2h5mA20 HIS 80 H 0.02 0.45 -0.29 -0.55 8.41 8.04 2h5mA20 HIS 80 HA -0.12 0.05 0.40 -0.75 4.63 4.21 2h5mA20 HIS 80 HB2 -0.05 0.06 0.14 -0.04 3.26 3.37 2h5mA20 HIS 80 HB3 -0.16 0.08 0.14 -0.04 3.20 3.22 2h5mA20 HIS 80 HD2 -0.13 -0.02 -0.16 -0.04 6.97 6.61 2h5mA20 HIS 80 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2h5mA20 MET 81 H -0.18 0.36 -0.33 -0.55 8.47 7.76 2h5mA20 MET 81 HA -0.19 0.05 0.44 -0.75 4.52 4.06 2h5mA20 MET 81 HB2 -0.17 0.13 0.13 -0.04 2.15 2.19 2h5mA20 MET 81 HB3 -0.08 -0.05 -0.02 -0.04 2.03 1.83 2h5mA20 MET 81 HG2 -0.34 -0.02 -0.03 -0.04 2.63 2.20 2h5mA20 MET 81 HG3 -0.66 0.28 -0.01 -0.04 2.56 2.13 2h5mA20 MET 81 HE3 -0.01 -0.01 -0.16 -0.04 2.10 1.87 2h5mA20 LEU 82 H -0.23 0.44 -0.22 -0.55 8.37 7.81 2h5mA20 LEU 82 HA 0.05 -0.01 0.39 -0.75 4.35 4.03 2h5mA20 LEU 82 HB2 -0.73 0.14 0.15 -0.04 1.64 1.16 2h5mA20 LEU 82 HB3 -0.44 0.03 -0.05 -0.04 1.64 1.14 2h5mA20 LEU 82 HG -0.13 0.10 0.03 -0.04 1.64 1.60 2h5mA20 LEU 82 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2h5mA20 LEU 82 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.72 2h5mA20 GLU 83 H -0.48 0.42 -0.17 -0.55 8.60 7.82 2h5mA20 GLU 83 HA -0.12 0.12 0.40 -0.75 4.29 3.94 2h5mA20 GLU 83 HB2 -0.04 -0.01 0.01 -0.04 2.09 2.00 2h5mA20 GLU 83 HB3 -0.21 -0.01 0.02 -0.04 1.99 1.75 2h5mA20 GLU 83 HG2 -0.32 0.07 0.19 -0.04 2.34 2.24 2h5mA20 GLU 83 HG3 -0.35 0.05 -0.12 -0.04 2.34 1.89 2h5mA20 LYS 84 H -0.31 0.27 -0.42 -0.55 8.42 7.40 2h5mA20 LYS 84 HA -0.22 0.03 0.40 -0.75 4.32 3.77 2h5mA20 LYS 84 HB2 -0.46 0.03 0.10 -0.04 1.87 1.49 2h5mA20 LYS 84 HB3 -0.25 0.05 0.16 -0.04 1.79 1.71 2h5mA20 LYS 84 HG2 -0.14 -0.02 0.04 -0.04 1.46 1.30 2h5mA20 LYS 84 HG3 -0.11 -0.05 -0.01 -0.04 1.46 1.25 2h5mA20 LYS 84 HD2 -0.11 -0.06 -0.06 -0.04 1.69 1.42 2h5mA20 LYS 84 HD3 -0.18 0.09 -0.32 -0.04 1.68 1.22 2h5mA20 LYS 84 HE2 -0.07 -0.00 -0.04 -0.04 2.99 2.83 2h5mA20 LYS 84 HE3 -0.11 -0.05 -0.06 -0.04 2.99 2.74 2h5mA20 GLU 85 H -0.19 0.35 -0.36 -0.55 8.60 7.86 2h5mA20 GLU 85 HA -0.22 0.10 0.86 -0.75 4.29 4.27 2h5mA20 GLU 85 HB2 -0.52 0.10 0.07 -0.04 2.09 1.69 2h5mA20 GLU 85 HB3 -0.78 -0.05 0.14 -0.04 1.99 1.26 2h5mA20 GLU 85 HG2 -0.96 0.03 -0.00 -0.04 2.34 1.38 2h5mA20 GLU 85 HG3 -0.61 -0.21 -0.03 -0.04 2.34 1.45 2h5mA20 ASP 86 H -0.13 0.22 0.17 -0.55 8.40 8.11 2h5mA20 ASP 86 HA -0.03 0.18 0.36 -0.75 4.63 4.38 2h5mA20 ASP 86 HB2 -0.05 0.08 0.13 -0.04 2.71 2.82 2h5mA20 ASP 86 HB3 -0.06 -0.07 0.13 -0.04 2.70 2.66 2h5mA20 SER 87 H -0.13 0.06 -0.18 -0.55 8.46 7.66 2h5mA20 SER 87 HA 0.02 0.14 0.42 -0.75 4.49 4.31 2h5mA20 SER 87 HB2 -0.08 -0.01 -0.01 -0.04 3.95 3.81 2h5mA20 SER 87 HB3 0.04 0.05 0.06 -0.04 3.93 4.05 2h5mA20 TYR 88 H -0.03 0.23 -0.43 -0.55 8.29 7.51 2h5mA20 TYR 88 HA -0.02 0.07 0.60 -0.75 4.56 4.46 2h5mA20 TYR 88 HB2 -0.08 0.38 0.22 -0.04 3.06 3.54 2h5mA20 TYR 88 HB3 -0.06 -0.11 0.15 -0.04 2.98 2.92 2h5mA20 TYR 88 HD2 -0.08 0.03 -0.29 -0.04 7.15 6.77 2h5mA20 TYR 88 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.63 2h5mA20 GLN 89 H 0.09 0.26 -0.30 -0.55 8.47 7.97 2h5mA20 GLN 89 HA 0.24 0.04 0.37 -0.75 4.36 4.26 2h5mA20 GLN 89 HB2 0.05 0.20 0.15 -0.04 2.15 2.51 2h5mA20 GLN 89 HB3 0.08 -0.02 0.09 -0.04 2.02 2.13 2h5mA20 GLN 89 HG2 0.17 -0.07 0.02 -0.04 2.40 2.47 2h5mA20 GLN 89 HG3 0.04 0.22 -0.01 -0.04 2.39 2.60 2h5mA20 GLN 89 HE21 -0.03 0.44 -0.15 -0.04 6.97 7.19 2h5mA20 GLN 89 HE22 -0.01 -0.13 -0.04 -0.04 7.69 7.46 2h5mA20 ASP 90 H 0.09 0.11 -0.77 -0.55 8.40 7.27 2h5mA20 ASP 90 HA 0.03 0.09 0.45 -0.75 4.63 4.45 2h5mA20 ASP 90 HB2 0.04 -0.01 0.08 -0.04 2.71 2.77 2h5mA20 ASP 90 HB3 0.04 0.01 0.07 -0.04 2.70 2.79 2h5mA20 VAL 91 H 0.06 0.14 -0.09 -0.55 8.24 7.81 2h5mA20 VAL 91 HA 0.01 0.22 0.73 -0.75 4.13 4.34 2h5mA20 VAL 91 HB -0.02 -0.06 0.05 -0.04 2.12 2.05 2h5mA20 VAL 91 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 2h5mA20 VAL 91 HG23 -0.02 -0.02 0.09 -0.04 0.95 0.97 2h5mA20 TYR 92 H 0.15 0.40 0.04 -0.55 8.29 8.33 2h5mA20 TYR 92 HA -0.02 0.12 0.71 -0.75 4.56 4.61 2h5mA20 TYR 92 HB2 -0.00 -0.11 0.03 -0.04 3.06 2.94 2h5mA20 TYR 92 HB3 0.02 0.10 -0.00 -0.04 2.98 3.05 2h5mA20 TYR 92 HD2 -0.00 0.06 -0.08 -0.04 7.15 7.09 2h5mA20 TYR 92 HE2 -0.00 -0.04 -0.04 -0.04 6.85 6.73 2h5mA20 LEU 93 H -0.31 0.15 0.30 -0.55 8.37 7.97 2h5mA20 LEU 93 HA -0.30 0.28 0.85 -0.75 4.35 4.42 2h5mA20 LEU 93 HB2 -0.13 -0.02 -0.07 -0.04 1.64 1.38 2h5mA20 LEU 93 HB3 -0.11 0.10 -0.15 -0.04 1.64 1.44 2h5mA20 LEU 93 HG -0.14 0.07 -0.11 -0.04 1.64 1.41 2h5mA20 LEU 93 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 2h5mA20 LEU 93 HD23 -0.06 0.07 -0.08 -0.04 0.89 0.77 2h5mA20 GLY 94 H -0.40 0.02 0.21 -0.55 8.43 7.71 2h5mA20 GLY 94 HA2 -0.07 -0.05 0.37 -0.51 4.01 3.75 2h5mA20 GLY 94 HA3 -0.30 0.05 0.44 -0.51 4.01 3.69 2h5mA20 LEU 95 H -0.06 0.17 0.19 -0.55 8.37 8.13 2h5mA20 LEU 95 HA -0.02 0.11 0.88 -0.75 4.35 4.56 2h5mA20 LEU 95 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 2h5mA20 LEU 95 HB3 0.02 0.14 -0.07 -0.04 1.64 1.69 2h5mA20 LEU 95 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 2h5mA20 LEU 95 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 2h5mA20 LEU 95 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 2h5mA20 GLU 96 H 0.00 0.12 0.11 -0.55 8.60 8.29 2h5mA20 GLU 96 HA 0.00 0.16 0.41 -0.75 4.29 4.11 2h5mA20 GLU 96 HB2 0.05 -0.05 0.07 -0.04 2.09 2.11 2h5mA20 GLU 96 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 2h5mA20 GLU 96 HG2 -0.01 0.07 -0.04 -0.04 2.34 2.31 2h5mA20 GLU 96 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2h5mA20 HIS 97 H 0.11 0.08 -0.04 -0.55 8.41 8.02 2h5mA20 HIS 97 HA 0.06 0.20 0.78 -0.75 4.63 4.92 2h5mA20 HIS 97 HB2 0.04 0.05 -0.12 -0.04 3.26 3.19 2h5mA20 HIS 97 HB3 0.07 -0.04 -0.05 -0.04 3.20 3.13 2h5mA20 HIS 97 HD2 0.05 0.02 0.05 -0.04 6.97 7.04 2h5mA20 HIS 97 HE1 0.07 -0.02 0.00 -0.04 7.75 7.76 2h5mA20 HIS 98 H -0.44 0.15 0.06 -0.55 8.41 7.64 2h5mA20 HIS 98 HA -0.09 0.03 0.41 -0.75 4.63 4.23 2h5mA20 HIS 98 HB2 -0.18 0.02 0.11 -0.04 3.26 3.18 2h5mA20 HIS 98 HB3 -0.35 -0.01 0.14 -0.04 3.20 2.93 2h5mA20 HIS 98 HD2 -0.03 0.00 -0.01 -0.04 6.97 6.89 2h5mA20 HIS 98 HE1 -0.01 -0.03 -0.10 -0.04 7.75 7.57 2h5mA20 HIS 99 H -0.15 0.14 0.25 -0.55 8.41 8.11 2h5mA20 HIS 99 HA -0.01 0.15 0.88 -0.75 4.63 4.90 2h5mA20 HIS 99 HB2 0.01 0.07 0.01 -0.04 3.26 3.32 2h5mA20 HIS 99 HB3 -0.03 -0.04 0.00 -0.04 3.20 3.08 2h5mA20 HIS 99 HD2 -0.00 0.06 -0.14 -0.04 6.97 6.85 2h5mA20 HIS 99 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 2h5mA20 HIS 100 H -0.46 0.14 0.13 -0.55 8.41 7.67 2h5mA20 HIS 100 HA -0.18 0.05 0.66 -0.75 4.63 4.40 2h5mA20 HIS 100 HB2 -0.20 -0.02 0.09 -0.04 3.26 3.10 2h5mA20 HIS 100 HB3 -0.31 0.03 0.09 -0.04 3.20 2.96 2h5mA20 HIS 100 HD2 -0.06 -0.02 0.01 -0.04 6.97 6.85 2h5mA20 HIS 100 HE1 -0.33 -0.01 -0.00 -0.04 7.75 7.37 2h5mA20 HIS 101 H -0.39 0.07 0.16 -0.55 8.41 7.71 2h5mA20 HIS 101 HA 0.08 0.06 0.37 -0.75 4.63 4.39 2h5mA20 HIS 101 HB2 0.04 -0.08 0.11 -0.04 3.26 3.29 2h5mA20 HIS 101 HB3 -0.06 0.03 0.12 -0.04 3.20 3.25 2h5mA20 HIS 101 HD2 0.05 -0.07 -0.26 -0.04 6.97 6.65 2h5mA20 HIS 101 HE1 -0.10 0.00 0.00 -0.04 7.75 7.61 2h5mA20 HIS 102 H 0.39 0.07 0.07 -0.55 8.41 8.39 2h5mA20 HIS 102 HA 0.09 0.21 0.39 -0.75 4.63 4.56 2h5mA20 HIS 102 HB2 0.10 -0.02 0.11 -0.04 3.26 3.41 2h5mA20 HIS 102 HB3 0.08 0.02 0.07 -0.04 3.20 3.33 2h5mA20 HIS 102 HD2 0.12 -0.04 0.02 -0.04 6.97 7.02 2h5mA20 HIS 102 HE1 0.07 -0.00 -0.01 -0.04 7.75 7.76